+data(AA2DACOR)
# NOT RUN { +data(AA2DACOR) + +# }
+data(AA3DMoRSE)
# NOT RUN { +data(AA3DMoRSE) + +# }
+data(AAACF)
# NOT RUN { +data(AAACF) + +# }
+data(AABLOSUM100)
# NOT RUN { +data(AABLOSUM100) + +# }
+data(AABLOSUM45)
# NOT RUN { +data(AABLOSUM45) + +# }
+data(AABLOSUM50)
# NOT RUN { +data(AABLOSUM50) + +# }
+data(AABLOSUM62)
# NOT RUN { +data(AABLOSUM62) + +# }
+data(AABLOSUM80)
# NOT RUN { +data(AABLOSUM80) + +# }
+data(AABurden)
# NOT RUN { +data(AABurden) + +# }
+data(AACPSA)
# NOT RUN { +data(AACPSA) + +# }
+data(AAConn)
# NOT RUN { +data(AAConn) + +# }
+data(AAConst)
# NOT RUN { +data(AAConst) + +# }
+data(AADescAll)
# NOT RUN { +data(AADescAll) + +# }
+data(AAEdgeAdj)
# NOT RUN { +data(AAEdgeAdj) + +# }
+data(AAEigIdx)
# NOT RUN { +data(AAEigIdx) + +# }
+data(AAFGC)
# NOT RUN { +data(AAFGC) + +# }
+data(AAGETAWAY)
# NOT RUN { +data(AAGETAWAY) + +# }
+data(AAGeom)
# NOT RUN { +data(AAGeom) + +# }
+data(AAInfo)
# NOT RUN { +data(AAInfo) + +# }
+data(AAMOE2D)
# NOT RUN { +data(AAMOE2D) + +# }
+data(AAMOE3D)
# NOT RUN { +data(AAMOE3D) + +# }
+data(AAMetaInfo)
# NOT RUN { +data(AAMetaInfo) + +# }
+data(AAMolProp)
# NOT RUN { +data(AAMolProp) + +# }
+data(AAPAM120)
# NOT RUN { +data(AAPAM120) + +# }
+data(AAPAM250)
# NOT RUN { +data(AAPAM250) + +# }
+data(AAPAM30)
# NOT RUN { +data(AAPAM30) + +# }
+data(AAPAM40)
# NOT RUN { +data(AAPAM40) + +# }
+data(AAPAM70)
# NOT RUN { +data(AAPAM70) + +# }
+data(AARDF)
# NOT RUN { +data(AARDF) + +# }
+data(AARandic)
# NOT RUN { +data(AARandic) + +# }
+data(AATopo)
# NOT RUN { +data(AATopo) + +# }
+data(AATopoChg)
# NOT RUN { +data(AATopoChg) + +# }
+data(AAWHIM)
# NOT RUN { +data(AAWHIM) + +# }
+data(AAWalk)
# NOT RUN { +data(AAWalk) + +# }
+data(AAindex)
# NOT RUN { +data(AAindex) + +# }
+# } +# This example requires the rcdk package +# NOT RUN { +# This example requires the rcdk package # library('rcdk') # optaa3d = load.molecules(system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')) # view.molecule.2d(optaa3d[[1]]) # view the first amino acid -
+acc(mat, lag) + +# }p = 8 # p is the scales number +# NOT RUN { +p = 8 # p is the scales number n = 200 # n is the amino acid number lag = 7 # the lag paramter mat = matrix(rnorm(p * n), nrow = p, ncol = n) -acc(mat, lag)#> scl1.lag1 scl2.lag1 scl3.lag1 scl4.lag1 scl5.lag1 -#> -1.014626e-02 -4.689789e-02 -2.692515e-02 1.647534e-02 9.724370e-02 -#> scl6.lag1 scl7.lag1 scl8.lag1 scl1.lag2 scl2.lag2 -#> 7.484145e-02 -7.700089e-02 5.507884e-03 1.177610e-02 5.797200e-02 -#> scl3.lag2 scl4.lag2 scl5.lag2 scl6.lag2 scl7.lag2 -#> 2.777720e-02 7.371168e-02 -3.096055e-02 -6.863102e-02 5.809776e-02 -#> scl8.lag2 scl1.lag3 scl2.lag3 scl3.lag3 scl4.lag3 -#> 4.190925e-03 -1.620536e-01 -1.914391e-03 5.151140e-03 4.239143e-02 -#> scl5.lag3 scl6.lag3 scl7.lag3 scl8.lag3 scl1.lag4 -#> -3.490024e-02 -8.021212e-02 -4.018082e-02 6.264454e-02 2.969457e-02 -#> scl2.lag4 scl3.lag4 scl4.lag4 scl5.lag4 scl6.lag4 -#> -7.984651e-02 4.907431e-02 -1.382956e-02 -1.340997e-01 -4.668484e-02 -#> scl7.lag4 scl8.lag4 scl1.lag5 scl2.lag5 scl3.lag5 -#> 2.855372e-02 -2.130800e-03 8.552905e-02 9.787946e-03 7.878780e-02 -#> scl4.lag5 scl5.lag5 scl6.lag5 scl7.lag5 scl8.lag5 -#> 3.191921e-02 -2.942088e-02 4.191549e-02 -1.930977e-01 1.801244e-02 -#> scl1.lag6 scl2.lag6 scl3.lag6 scl4.lag6 scl5.lag6 -#> 8.467722e-02 -4.763093e-02 -9.402049e-02 -1.060703e-01 1.122288e-01 -#> scl6.lag6 scl7.lag6 scl8.lag6 scl1.lag7 scl2.lag7 -#> -1.474603e-02 6.833816e-04 -2.074423e-02 -7.696818e-02 -3.507624e-02 -#> scl3.lag7 scl4.lag7 scl5.lag7 scl6.lag7 scl7.lag7 -#> -3.618370e-02 8.265259e-02 -1.182280e-02 -1.087773e-01 -4.273125e-02 -#> scl8.lag7 scl1.2.lag1 scl1.3.lag1 scl1.4.lag1 scl1.5.lag1 -#> -4.820032e-02 9.072186e-02 -4.034793e-02 3.855694e-02 3.272032e-02 -#> scl1.6.lag1 scl1.7.lag1 scl1.8.lag1 scl2.3.lag1 scl2.4.lag1 -#> 3.445096e-02 -2.929789e-02 1.288788e-01 4.403265e-02 -1.214084e-01 -#> scl2.5.lag1 scl2.6.lag1 scl2.7.lag1 scl2.8.lag1 scl3.4.lag1 -#> -4.718246e-02 1.498830e-02 -3.510517e-03 2.588731e-02 3.759873e-02 -#> scl3.5.lag1 scl3.6.lag1 scl3.7.lag1 scl3.8.lag1 scl4.5.lag1 -#> 1.041074e-01 9.830565e-02 -2.995253e-02 -4.107438e-03 -8.757631e-02 -#> scl4.6.lag1 scl4.7.lag1 scl4.8.lag1 scl5.6.lag1 scl5.7.lag1 -#> -9.577378e-03 1.003160e-01 6.609862e-02 -4.093969e-02 -1.337836e-01 -#> scl5.8.lag1 scl6.7.lag1 scl6.8.lag1 scl7.8.lag1 scl2.1.lag1 -#> -3.133033e-02 -1.163018e-01 8.296535e-02 2.601980e-02 4.565739e-02 -#> scl3.1.lag1 scl4.1.lag1 scl5.1.lag1 scl6.1.lag1 scl7.1.lag1 -#> 1.010374e-01 -3.934506e-02 -3.167190e-02 -4.123814e-02 -1.036662e-01 -#> scl8.1.lag1 scl3.2.lag1 scl4.2.lag1 scl5.2.lag1 scl6.2.lag1 -#> 1.102415e-01 4.812668e-02 -1.014820e-01 -7.001576e-02 -3.997563e-04 -#> scl7.2.lag1 scl8.2.lag1 scl4.3.lag1 scl5.3.lag1 scl6.3.lag1 -#> -7.309766e-02 -2.621820e-02 1.148827e-01 1.541341e-01 4.523372e-02 -#> scl7.3.lag1 scl8.3.lag1 scl5.4.lag1 scl6.4.lag1 scl7.4.lag1 -#> -1.500824e-01 2.905324e-02 5.775549e-02 6.885754e-02 3.235401e-02 -#> scl8.4.lag1 scl6.5.lag1 scl7.5.lag1 scl8.5.lag1 scl7.6.lag1 -#> -5.394662e-02 2.923125e-03 -1.001891e-01 -2.537464e-02 -2.821271e-02 -#> scl8.6.lag1 scl8.7.lag1 scl1.2.lag2 scl1.3.lag2 scl1.4.lag2 -#> 4.127258e-02 -4.412768e-02 -1.829914e-02 -2.753872e-02 -1.034009e-01 -#> scl1.5.lag2 scl1.6.lag2 scl1.7.lag2 scl1.8.lag2 scl2.3.lag2 -#> 4.420047e-03 3.396719e-02 1.309730e-01 1.084799e-01 2.735404e-02 -#> scl2.4.lag2 scl2.5.lag2 scl2.6.lag2 scl2.7.lag2 scl2.8.lag2 -#> 8.781395e-02 -1.045412e-01 -9.428870e-02 -1.798644e-02 -3.550348e-02 -#> scl3.4.lag2 scl3.5.lag2 scl3.6.lag2 scl3.7.lag2 scl3.8.lag2 -#> 7.206837e-02 -4.099878e-03 1.096715e-03 -7.730774e-02 5.162370e-02 -#> scl4.5.lag2 scl4.6.lag2 scl4.7.lag2 scl4.8.lag2 scl5.6.lag2 -#> 1.367656e-02 -3.298740e-02 1.290353e-01 6.666055e-02 -3.461625e-02 -#> scl5.7.lag2 scl5.8.lag2 scl6.7.lag2 scl6.8.lag2 scl7.8.lag2 -#> 9.996531e-02 -8.396944e-02 6.112895e-02 -8.136800e-02 -6.971209e-02 -#> scl2.1.lag2 scl3.1.lag2 scl4.1.lag2 scl5.1.lag2 scl6.1.lag2 -#> -1.846996e-02 -4.372762e-02 8.690213e-02 4.804077e-02 9.540462e-04 -#> scl7.1.lag2 scl8.1.lag2 scl3.2.lag2 scl4.2.lag2 scl5.2.lag2 -#> 2.965491e-02 -9.818870e-02 -2.112124e-03 -4.883648e-02 1.451089e-01 -#> scl6.2.lag2 scl7.2.lag2 scl8.2.lag2 scl4.3.lag2 scl5.3.lag2 -#> 8.361294e-02 -4.952688e-02 1.852868e-02 -5.045060e-02 7.113146e-02 -#> scl6.3.lag2 scl7.3.lag2 scl8.3.lag2 scl5.4.lag2 scl6.4.lag2 -#> 4.344614e-02 -2.519331e-03 4.097570e-02 7.662437e-02 3.948970e-02 -#> scl7.4.lag2 scl8.4.lag2 scl6.5.lag2 scl7.5.lag2 scl8.5.lag2 -#> -1.316233e-01 -2.391191e-02 5.628492e-02 -8.817427e-02 -3.587799e-02 -#> scl7.6.lag2 scl8.6.lag2 scl8.7.lag2 scl1.2.lag3 scl1.3.lag3 -#> -2.501454e-03 2.470557e-02 -5.544666e-02 2.189575e-02 2.256658e-02 -#> scl1.4.lag3 scl1.5.lag3 scl1.6.lag3 scl1.7.lag3 scl1.8.lag3 -#> -4.442616e-02 -1.587000e-02 1.730559e-02 1.373491e-02 9.869325e-03 -#> scl2.3.lag3 scl2.4.lag3 scl2.5.lag3 scl2.6.lag3 scl2.7.lag3 -#> 1.082218e-01 -1.050241e-01 -7.049303e-02 7.566065e-02 1.593674e-03 -#> scl2.8.lag3 scl3.4.lag3 scl3.5.lag3 scl3.6.lag3 scl3.7.lag3 -#> 1.589099e-02 7.996965e-02 2.445346e-02 8.723594e-02 -9.814877e-02 -#> scl3.8.lag3 scl4.5.lag3 scl4.6.lag3 scl4.7.lag3 scl4.8.lag3 -#> -1.907348e-02 -1.283348e-01 -1.051488e-01 4.423537e-02 6.285219e-02 -#> scl5.6.lag3 scl5.7.lag3 scl5.8.lag3 scl6.7.lag3 scl6.8.lag3 -#> 2.435132e-02 -5.038947e-02 9.147137e-02 -8.602451e-03 -9.754225e-02 -#> scl7.8.lag3 scl2.1.lag3 scl3.1.lag3 scl4.1.lag3 scl5.1.lag3 -#> 4.795032e-03 3.563519e-02 6.424525e-03 -1.372916e-01 -8.136544e-02 -#> scl6.1.lag3 scl7.1.lag3 scl8.1.lag3 scl3.2.lag3 scl4.2.lag3 -#> 2.392972e-04 -8.045395e-02 -5.663838e-02 -1.326506e-02 -2.952993e-02 -#> scl5.2.lag3 scl6.2.lag3 scl7.2.lag3 scl8.2.lag3 scl4.3.lag3 -#> 4.738841e-04 -7.433937e-02 8.054848e-02 3.764598e-02 -6.196252e-02 -#> scl5.3.lag3 scl6.3.lag3 scl7.3.lag3 scl8.3.lag3 scl5.4.lag3 -#> -3.336751e-02 -6.633212e-03 -7.027689e-02 -2.005246e-04 -4.974386e-02 -#> scl6.4.lag3 scl7.4.lag3 scl8.4.lag3 scl6.5.lag3 scl7.5.lag3 -#> 4.039876e-02 -7.930518e-02 5.055768e-02 1.667628e-01 1.295357e-01 -#> scl8.5.lag3 scl7.6.lag3 scl8.6.lag3 scl8.7.lag3 scl1.2.lag4 -#> 5.501598e-02 2.527351e-02 1.634447e-01 5.991775e-02 6.803580e-03 -#> scl1.3.lag4 scl1.4.lag4 scl1.5.lag4 scl1.6.lag4 scl1.7.lag4 -#> -8.177647e-02 -3.367828e-02 -5.736340e-02 -9.135188e-02 -4.004469e-02 -#> scl1.8.lag4 scl2.3.lag4 scl2.4.lag4 scl2.5.lag4 scl2.6.lag4 -#> -6.371581e-03 5.606253e-02 3.023385e-02 9.332307e-02 1.703150e-01 -#> scl2.7.lag4 scl2.8.lag4 scl3.4.lag4 scl3.5.lag4 scl3.6.lag4 -#> 5.389973e-02 9.713901e-02 9.197559e-02 1.690463e-01 -6.529361e-02 -#> scl3.7.lag4 scl3.8.lag4 scl4.5.lag4 scl4.6.lag4 scl4.7.lag4 -#> -4.243294e-03 7.388237e-02 -1.365675e-01 1.577828e-02 5.854146e-02 -#> scl4.8.lag4 scl5.6.lag4 scl5.7.lag4 scl5.8.lag4 scl6.7.lag4 -#> 1.647634e-02 4.134614e-02 2.087563e-02 2.770891e-02 -2.279915e-02 -#> scl6.8.lag4 scl7.8.lag4 scl2.1.lag4 scl3.1.lag4 scl4.1.lag4 -#> -3.585366e-02 2.065098e-02 1.424844e-01 8.308389e-03 -4.552844e-03 -#> scl5.1.lag4 scl6.1.lag4 scl7.1.lag4 scl8.1.lag4 scl3.2.lag4 -#> -4.353104e-05 -1.186247e-02 -3.916131e-02 1.712992e-02 1.021958e-01 -#> scl4.2.lag4 scl5.2.lag4 scl6.2.lag4 scl7.2.lag4 scl8.2.lag4 -#> 1.142540e-01 -9.140194e-03 -6.561867e-02 9.564153e-02 7.441308e-02 -#> scl4.3.lag4 scl5.3.lag4 scl6.3.lag4 scl7.3.lag4 scl8.3.lag4 -#> -6.693345e-02 -2.296764e-02 2.599986e-02 2.201391e-02 2.193636e-02 -#> scl5.4.lag4 scl6.4.lag4 scl7.4.lag4 scl8.4.lag4 scl6.5.lag4 -#> 1.455573e-01 1.310553e-01 -1.036613e-01 -6.369097e-02 -5.003286e-02 -#> scl7.5.lag4 scl8.5.lag4 scl7.6.lag4 scl8.6.lag4 scl8.7.lag4 -#> 2.493700e-02 5.808592e-03 -1.288403e-02 2.246542e-02 -1.551220e-01 -#> scl1.2.lag5 scl1.3.lag5 scl1.4.lag5 scl1.5.lag5 scl1.6.lag5 -#> -4.918705e-02 9.181147e-02 -1.645229e-04 -3.704220e-02 -7.805927e-02 -#> scl1.7.lag5 scl1.8.lag5 scl2.3.lag5 scl2.4.lag5 scl2.5.lag5 -#> 1.163643e-01 2.498178e-02 -1.763281e-02 4.081747e-02 -4.399147e-03 -#> scl2.6.lag5 scl2.7.lag5 scl2.8.lag5 scl3.4.lag5 scl3.5.lag5 -#> 5.879293e-02 -3.103823e-03 2.093428e-02 7.314053e-02 -1.531432e-01 -#> scl3.6.lag5 scl3.7.lag5 scl3.8.lag5 scl4.5.lag5 scl4.6.lag5 -#> -7.230911e-02 9.272714e-02 -6.402741e-02 1.625264e-02 2.102454e-02 -#> scl4.7.lag5 scl4.8.lag5 scl5.6.lag5 scl5.7.lag5 scl5.8.lag5 -#> -1.132282e-01 -9.877661e-02 -2.540298e-02 -2.729005e-02 -2.303502e-02 -#> scl6.7.lag5 scl6.8.lag5 scl7.8.lag5 scl2.1.lag5 scl3.1.lag5 -#> -2.667938e-02 4.561081e-02 -1.956544e-01 -1.331554e-02 -5.113536e-02 -#> scl4.1.lag5 scl5.1.lag5 scl6.1.lag5 scl7.1.lag5 scl8.1.lag5 -#> -3.080750e-02 -5.806834e-02 2.991227e-02 -3.239143e-02 -4.126889e-02 -#> scl3.2.lag5 scl4.2.lag5 scl5.2.lag5 scl6.2.lag5 scl7.2.lag5 -#> -6.308123e-02 -9.039233e-03 -7.812553e-03 1.487613e-01 -1.115144e-01 -#> scl8.2.lag5 scl4.3.lag5 scl5.3.lag5 scl6.3.lag5 scl7.3.lag5 -#> 1.425205e-01 6.783791e-02 4.977117e-02 -8.917744e-03 -3.679629e-02 -#> scl8.3.lag5 scl5.4.lag5 scl6.4.lag5 scl7.4.lag5 scl8.4.lag5 -#> -1.766771e-03 8.767048e-02 4.206977e-02 1.384143e-02 1.738082e-03 -#> scl6.5.lag5 scl7.5.lag5 scl8.5.lag5 scl7.6.lag5 scl8.6.lag5 -#> 2.177773e-02 -6.917411e-02 1.602737e-02 -4.822309e-02 -1.190594e-02 -#> scl8.7.lag5 scl1.2.lag6 scl1.3.lag6 scl1.4.lag6 scl1.5.lag6 -#> -6.194225e-02 2.470740e-02 -6.069955e-02 9.024074e-03 1.028006e-01 -#> scl1.6.lag6 scl1.7.lag6 scl1.8.lag6 scl2.3.lag6 scl2.4.lag6 -#> 3.273739e-02 -9.077855e-02 1.574003e-02 -7.274030e-02 -2.341530e-02 -#> scl2.5.lag6 scl2.6.lag6 scl2.7.lag6 scl2.8.lag6 scl3.4.lag6 -#> 1.578845e-02 -7.166288e-02 6.383553e-02 -1.420652e-02 8.507359e-02 -#> scl3.5.lag6 scl3.6.lag6 scl3.7.lag6 scl3.8.lag6 scl4.5.lag6 -#> -3.052375e-02 1.231110e-01 -1.496741e-02 2.099733e-02 -1.121743e-01 -#> scl4.6.lag6 scl4.7.lag6 scl4.8.lag6 scl5.6.lag6 scl5.7.lag6 -#> -4.276103e-03 -1.949380e-02 -7.622341e-02 -4.937604e-03 5.710194e-03 -#> scl5.8.lag6 scl6.7.lag6 scl6.8.lag6 scl7.8.lag6 scl2.1.lag6 -#> 8.226911e-02 1.124395e-01 1.063482e-01 -1.907698e-02 8.616094e-02 -#> scl3.1.lag6 scl4.1.lag6 scl5.1.lag6 scl6.1.lag6 scl7.1.lag6 -#> 9.865814e-02 -2.312361e-02 -3.455099e-02 -3.096164e-02 4.662142e-02 -#> scl8.1.lag6 scl3.2.lag6 scl4.2.lag6 scl5.2.lag6 scl6.2.lag6 -#> 3.257820e-02 1.000918e-01 1.659531e-01 -4.281339e-03 -8.774312e-02 -#> scl7.2.lag6 scl8.2.lag6 scl4.3.lag6 scl5.3.lag6 scl6.3.lag6 -#> 4.154192e-02 -6.935180e-03 4.088713e-02 3.174958e-02 -2.481217e-02 -#> scl7.3.lag6 scl8.3.lag6 scl5.4.lag6 scl6.4.lag6 scl7.4.lag6 -#> 7.497311e-02 2.743034e-02 2.257679e-03 5.528845e-03 1.899622e-02 -#> scl8.4.lag6 scl6.5.lag6 scl7.5.lag6 scl8.5.lag6 scl7.6.lag6 -#> -2.146237e-02 -1.255438e-01 4.577646e-02 7.786086e-02 6.027946e-02 -#> scl8.6.lag6 scl8.7.lag6 scl1.2.lag7 scl1.3.lag7 scl1.4.lag7 -#> -4.806514e-02 -2.847502e-02 3.193948e-02 -3.720124e-03 -8.489616e-02 -#> scl1.5.lag7 scl1.6.lag7 scl1.7.lag7 scl1.8.lag7 scl2.3.lag7 -#> 1.868112e-02 9.167665e-02 -6.882979e-02 6.076987e-02 4.250670e-02 -#> scl2.4.lag7 scl2.5.lag7 scl2.6.lag7 scl2.7.lag7 scl2.8.lag7 -#> 5.911103e-02 5.108975e-02 -9.541006e-02 -4.186642e-02 2.501601e-02 -#> scl3.4.lag7 scl3.5.lag7 scl3.6.lag7 scl3.7.lag7 scl3.8.lag7 -#> -2.614642e-02 1.519533e-02 1.604408e-02 -7.161328e-02 1.021471e-01 -#> scl4.5.lag7 scl4.6.lag7 scl4.7.lag7 scl4.8.lag7 scl5.6.lag7 -#> -1.187321e-01 7.877069e-02 6.309676e-02 -3.031132e-02 -4.266212e-02 -#> scl5.7.lag7 scl5.8.lag7 scl6.7.lag7 scl6.8.lag7 scl7.8.lag7 -#> -4.365925e-02 2.874007e-02 1.618527e-01 5.262294e-06 2.018572e-02 -#> scl2.1.lag7 scl3.1.lag7 scl4.1.lag7 scl5.1.lag7 scl6.1.lag7 -#> -1.235325e-02 3.068055e-02 1.191081e-01 1.373631e-02 -3.742718e-02 -#> scl7.1.lag7 scl8.1.lag7 scl3.2.lag7 scl4.2.lag7 scl5.2.lag7 -#> 5.564077e-02 1.399507e-02 -4.229821e-02 2.776238e-02 -6.197035e-02 -#> scl6.2.lag7 scl7.2.lag7 scl8.2.lag7 scl4.3.lag7 scl5.3.lag7 -#> -5.754315e-02 5.627585e-02 7.608026e-02 1.124065e-01 3.936790e-03 -#> scl6.3.lag7 scl7.3.lag7 scl8.3.lag7 scl5.4.lag7 scl6.4.lag7 -#> -4.405565e-02 2.825133e-02 -6.906910e-02 9.554245e-03 -3.502412e-02 -#> scl7.4.lag7 scl8.4.lag7 scl6.5.lag7 scl7.5.lag7 scl8.5.lag7 -#> -1.007280e-01 3.196162e-02 -2.285670e-01 5.462874e-02 -3.553518e-02 -#> scl7.6.lag7 scl8.6.lag7 scl8.7.lag7 -#> 3.798382e-02 1.101128e-01 9.460069e-02-
+calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'tanimoto') +calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'euclidean') +calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'cosine') +calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'dice') +calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'hamming') +# }fp1 = extractDrugEstate(mols[[1]]) +# NOT RUN { +mols = readMolFromSDF(system.file('compseq/tyrphostin.sdf', package = 'Rcpi')) + +# }# NOT RUN { +fp1 = extractDrugEstate(mols[[1]]) fp2 = extractDrugEstate(mols[[2]]) -calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'tanimoto')#> [1] 0.5714286calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'euclidean')#> [1] 0.9612755calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'cosine')#> [1] 0.7396003calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'dice')#> [1] 0.7272727calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'hamming')#> [1] 0.07594937+calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'tanimoto') +calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'euclidean') +calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'cosine') +calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'dice') +calcDrugFPSim(fp1, fp2, fptype = 'compact', metric = 'hamming') + fp3 = extractDrugEstateComplete(mols[[1]]) fp4 = extractDrugEstateComplete(mols[[2]]) -calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'tanimoto')#> [1] 0.5714286calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'euclidean')#> [1] 0.9612755calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'cosine')#> [1] 0.7396003calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'dice')#> [1] 0.7272727calcDrugFPSim(fp3, fp4, fptype = 'complete', metric = 'hamming')#> [1] 0.07594937
+mol4 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6) +# }# NOT RUN { +sim1 = calcDrugMCSSim(mol1, mol2, type = 'smile') +sim2 = calcDrugMCSSim(mol3, mol4, type = 'sdf', plot = TRUE) +print(sim1[[2]]) # Tanimoto Coefficient +print(sim2[[3]]) # Overlap Coefficient +# }mol1 = 'CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC' +# NOT RUN { +mol1 = 'CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC' mol2 = 'O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C' mol3 = readChar(system.file('compseq/DB00859.sdf', package = 'Rcpi'), nchars = 1e+6) -mol4 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6)sim1 = calcDrugMCSSim(mol1, mol2, type = 'smile')#> ChemmineOB not found, falling back to web service version. This will be much slower#> Error: Forbiddensim2 = calcDrugMCSSim(mol3, mol4, type = 'sdf', plot = TRUE)#> Error in print(sim1[[2]]): object 'sim1' not found#> Overlap_Coefficient -#> 0.6666667
+genelist = list(c('150', '151', '152', '1814', '1815', '1816')) +# }# NOT RUN { +calcParProtGOSim(genelist, type = 'gene', ont = 'BP', measure = 'Wang') +# }# By GO Terms +# NOT RUN { +# By GO Terms go1 = c('GO:0005215', 'GO:0005488', 'GO:0005515', 'GO:0005625', 'GO:0005802', 'GO:0005905') # AP4B1 go2 = c('GO:0005515', 'GO:0005634', 'GO:0005681', 'GO:0008380', 'GO:0031202') # BCAS2 go3 = c('GO:0003735', 'GO:0005622', 'GO:0005840', 'GO:0006412') # PDE4DIP -glist = list(go1, go2, go3)calcParProtGOSim(glist, type = 'go', ont = 'CC', measure = 'Wang')#> Warning: there is no package called ‘org.Hs.eg.db’#> Error in eval(parse(text = OrgDb)): object 'org.Hs.eg.db' not found+glist = list(go1, go2, go3) +# }# NOT RUN { +calcParProtGOSim(glist, type = 'go', ont = 'CC', measure = 'Wang') +# }# NOT RUN { # By Entrez gene id -genelist = list(c('150', '151', '152', '1814', '1815', '1816'))calcParProtGOSim(genelist, type = 'gene', ont = 'BP', measure = 'Wang')#> Warning: there is no package called ‘org.Hs.eg.db’#> Error in eval(parse(text = OrgDb)): object 'org.Hs.eg.db' not found
+print(psimmat) +# }s1 = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# NOT RUN { +s1 = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] s2 = readFASTA(system.file('protseq/P08218.fasta', package = 'Rcpi'))[[1]] s3 = readFASTA(system.file('protseq/P10323.fasta', package = 'Rcpi'))[[1]] s4 = readFASTA(system.file('protseq/P20160.fasta', package = 'Rcpi'))[[1]] s5 = readFASTA(system.file('protseq/Q9NZP8.fasta', package = 'Rcpi'))[[1]] -plist = list(s1, s2, s3, s4, s5)psimmat = calcParProtSeqSim(plist, cores = 2, type = 'local', +plist = list(s1, s2, s3, s4, s5) +# }# NOT RUN { +psimmat = calcParProtSeqSim(plist, cores = 2, type = 'local', submat = 'BLOSUM62') -print(psimmat)#> [,1] [,2] [,3] [,4] [,5] -#> [1,] 1.00000000 0.11825938 0.10236985 0.04921696 0.03943488 -#> [2,] 0.11825938 1.00000000 0.18858241 0.12124217 0.06391103 -#> [3,] 0.10236985 0.18858241 1.00000000 0.05819984 0.06175942 -#> [4,] 0.04921696 0.12124217 0.05819984 1.00000000 0.05714638 -#> [5,] 0.03943488 0.06391103 0.06175942 0.05714638 1.00000000
+gene2 = '251' +# }# NOT RUN { +calcTwoProtGOSim(gene1, gene2, type = 'gene', ont = 'CC', measure = 'Lin') +# }# By GO terms +# NOT RUN { +# By GO terms go1 = c("GO:0004022", "GO:0004024", "GO:0004023") -go2 = c("GO:0009055", "GO:0020037")calcTwoProtGOSim(go1, go2, type = 'go', ont = 'MF', measure = 'Wang')#> Warning: there is no package called ‘org.Hs.eg.db’#> Error in eval(parse(text = OrgDb)): object 'org.Hs.eg.db' not found+go2 = c("GO:0009055", "GO:0020037") +# }# NOT RUN { +calcTwoProtGOSim(go1, go2, type = 'go', ont = 'MF', measure = 'Wang') +# }# NOT RUN { # By Entrez gene id gene1 = '241' -gene2 = '251'calcTwoProtGOSim(gene1, gene2, type = 'gene', ont = 'CC', measure = 'Lin')#> Warning: there is no package called ‘org.Hs.eg.db’#> Error in eval(parse(text = OrgDb)): object 'org.Hs.eg.db' not found
+s1 = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] -s2 = readFASTA(system.file('protseq/P10323.fasta', package = 'Rcpi'))[[1]]seqalign = calcTwoProtSeqSim(s1, s2) -seqalign#> Local PairwiseAlignmentsSingleSubject (1 of 1) -#> pattern: [299] CGLRQYSQPQ--FRIKGGLFADIASHPWQAA...TLVGIISWGLGCGQKDVPGVYTKVTNYLDWI -#> subject: [29] CGLRFRQNPQGGVRIVGGKAAQHGAWPWMVS...VVVGITSWGVGCARAKRPGIYTATWPYLNWI -#> score: 277slot(seqalign, "score")#> [1] 277
# NOT RUN { +s1 = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +s2 = readFASTA(system.file('protseq/P10323.fasta', package = 'Rcpi'))[[1]] +# }# NOT RUN { +seqalign = calcTwoProtSeqSim(s1, s2) +seqalign +slot(seqalign, "score") +# }
+#> [1] TRUE#> [1] FALSE
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +checkProt(x) # TRUE +checkProt(paste(x, 'Z', sep = '')) # FALSE +# }
+convMolFormat(infile = sdf, outfile = 'aa.smi', - from = 'sdf', to = 'smiles')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’# SMILES to MOPAC Cartesian format -convMolFormat(infile = 'aa.smi', outfile = 'aa.mop', - from = 'smiles', to = 'mop')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’
# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# SDF to SMILES +# }# NOT RUN { +convMolFormat(infile = sdf, outfile = 'aa.smi', + from = 'sdf', to = 'smiles') +# }# NOT RUN { +# SMILES to MOPAC Cartesian format +# } +# NOT RUN { +convMolFormat(infile = 'aa.smi', outfile = 'aa.mop', + from = 'smiles', to = 'mop') +# }
+# Load 20 small molecules that have 3D coordinates -sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
# NOT RUN { +# Load 20 small molecules that have 3D coordinates +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) +dat = extractDrugAIO(mol, warn = FALSE) +# }
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugALOGP(mol) -head(dat)#> ALogP ALogp2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 3.6344 13.2088634 -#> c1(ccc(cc1)O)NC(=O)C 0.7866 0.6187396 -#> c1ccccc1NC(=O)C 1.0540 1.1109160 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C -0.6426 0.4129348 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 -1.0423 1.0863893 -#> CC(=O)NO -1.0852 1.1776590 -#> AMR -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 84.4691 -#> c1(ccc(cc1)O)NC(=O)C 40.0343 -#> c1ccccc1NC(=O)C 38.3402 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 45.3768 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 71.1579 -#> CC(=O)NO 15.4305
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAminoAcidCount(mol) -head(dat)#> nA nR nN nD nC nF nQ nE -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 0 0 0 0 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 0 0 0 0 0 0 -#> c1ccccc1NC(=O)C 0 0 0 0 0 0 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 0 0 0 0 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0 0 0 0 0 0 -#> CC(=O)NO 0 0 0 0 0 0 0 0 -#> nG nH nI nP nL nK nM nS -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 0 0 0 0 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 0 0 0 0 0 0 -#> c1ccccc1NC(=O)C 0 0 0 0 0 0 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 0 0 0 0 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0 0 0 0 0 0 -#> CC(=O)NO 0 0 0 0 0 0 0 0 -#> nT nY nV nW -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 0 0 -#> c1ccccc1NC(=O)C 0 0 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0 0 -#> CC(=O)NO 0 0 0 0
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugApol(mol) -head(dat)#> apol -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 49.353895 -#> c1(ccc(cc1)O)NC(=O)C 22.785137 -#> c1ccccc1NC(=O)C 21.983137 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 23.646758 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 48.043860 -#> CC(=O)NO 9.557965
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAromaticAtomsCount(mol) -head(dat)#> naAromAtom -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 16 -#> c1(ccc(cc1)O)NC(=O)C 6 -#> c1ccccc1NC(=O)C 6 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 5 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 6 -#> CC(=O)NO 0
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAromaticBondsCount(mol) -head(dat)#> nAromBond -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 17 -#> c1(ccc(cc1)O)NC(=O)C 6 -#> c1ccccc1NC(=O)C 6 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 5 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 6 -#> CC(=O)NO 0
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAtomCount(mol) -head(dat)#> nAtom -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 41 -#> c1(ccc(cc1)O)NC(=O)C 20 -#> c1ccccc1NC(=O)C 19 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 19 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 42 -#> CC(=O)NO 10
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationCharge(mol) -head(dat)#> ATSc1 ATSc2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.4881987 -0.18184066 -#> c1(ccc(cc1)O)NC(=O)C 0.2162844 -0.09614005 -#> c1ccccc1NC(=O)C 0.1610223 -0.07980602 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.4482949 -0.18396138 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.4874214 -0.26408945 -#> CC(=O)NO 0.1594416 -0.04328479 -#> ATSc3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.061389482 -#> c1(ccc(cc1)O)NC(=O)C 0.005670185 -#> c1ccccc1NC(=O)C 0.009036194 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C -0.048254404 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.143679832 -#> CC(=O)NO -0.053112581 -#> ATSc4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O -0.178985322 -#> c1(ccc(cc1)O)NC(=O)C -0.008711630 -#> c1ccccc1NC(=O)C -0.004998613 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C -0.003141433 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 -0.221230718 -#> CC(=O)NO 0.016676545 -#> ATSc5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.116421715 -#> c1(ccc(cc1)O)NC(=O)C -0.021083366 -#> c1ccccc1NC(=O)C -0.004347956 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C -0.006710063 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.162998648 -#> CC(=O)NO 0.000000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationMass(mol) -head(dat)#> ATSm1 ATSm2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 31.006795 30.933565 -#> c1(ccc(cc1)O)NC(=O)C 12.908918 11.996548 -#> c1ccccc1NC(=O)C 11.134449 10.664456 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 29.018834 26.592410 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 31.945590 33.058769 -#> CC(=O)NO 6.908918 5.051736 -#> ATSm3 ATSm4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 45.202222 49.645836 -#> c1(ccc(cc1)O)NC(=O)C 16.048283 12.328640 -#> c1ccccc1NC(=O)C 13.384099 9.664456 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 38.037412 29.170619 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 42.184565 42.829163 -#> CC(=O)NO 5.383827 3.106561 -#> ATSm5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 51.360684 -#> c1(ccc(cc1)O)NC(=O)C 9.162458 -#> c1ccccc1NC(=O)C 7.830366 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 22.522735 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 37.981351 -#> CC(=O)NO 0.000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugAutocorrelationPolarizability(mol) -head(dat)#> ATSp1 ATSp2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1701.60650 2029.27116 -#> c1(ccc(cc1)O)NC(=O)C 495.89994 534.72399 -#> c1ccccc1NC(=O)C 455.50726 482.93302 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 946.53883 1063.80389 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1534.05845 1739.62219 -#> CC(=O)NO 96.94154 84.55513 -#> ATSp3 ATSp4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2901.03502 3172.98368 -#> c1(ccc(cc1)O)NC(=O)C 652.61195 515.81747 -#> c1ccccc1NC(=O)C 564.95833 429.88335 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1456.61225 1023.75834 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2353.10273 2228.20181 -#> CC(=O)NO 74.25709 29.21835 -#> ATSp5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2944.2852 -#> c1(ccc(cc1)O)NC(=O)C 326.0907 -#> c1ccccc1NC(=O)C 276.8267 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 829.6893 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1901.6994 -#> CC(=O)NO 0.0000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugBCUT(mol) -head(dat)#> BCUTw.1l BCUTw.1h -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 11.99616 16.00080 -#> c1(ccc(cc1)O)NC(=O)C 11.89000 15.99592 -#> c1ccccc1NC(=O)C 11.89000 15.99492 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 11.89000 31.97307 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 11.90000 31.97207 -#> CC(=O)NO 11.99900 16.00115 -#> BCUTc.1l BCUTc.1h -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O -0.3848947 0.2972769 -#> c1(ccc(cc1)O)NC(=O)C -0.3607188 0.2511029 -#> c1ccccc1NC(=O)C -0.2810520 0.2510941 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C -0.2805235 0.2643700 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 -0.2941177 0.2858059 -#> CC(=O)NO -0.3632885 0.2197801 -#> BCUTp.1l BCUTp.1h -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 3.726860 11.858618 -#> c1(ccc(cc1)O)NC(=O)C 4.199143 8.415819 -#> c1ccccc1NC(=O)C 4.191793 8.357006 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 4.464387 12.193660 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 4.592529 11.513438 -#> CC(=O)NO 3.520334 5.198756
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugBPol(mol) -head(dat)#> bpol -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 21.486105 -#> c1(ccc(cc1)O)NC(=O)C 11.456863 -#> c1ccccc1NC(=O)C 11.456863 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 17.593242 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 31.576140 -#> CC(=O)NO 5.764035
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugBondCount(mol) -head(dat)#> nB -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 28 -#> c1(ccc(cc1)O)NC(=O)C 11 -#> c1ccccc1NC(=O)C 10 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 13 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 23 -#> CC(=O)NO 4
+head(dat) +# }mol = readMolFromSDF(sdf) +# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) dat = extractDrugCPSA(mol) -head(dat)#> PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 -#> 1 327.5371 490.8187 41.15625 181.0096 -271.2453 -38.96328 146.5275 762.0639 -#> 2 313.7180 451.8749 32.42346 194.4487 -280.0811 -29.18968 119.2693 731.9560 -#> 3 330.5395 349.5257 31.84418 107.8858 -114.0828 -26.48350 222.6537 463.6085 -#> 4 326.9037 437.7832 41.35795 159.9431 -214.1927 -43.44578 166.9606 651.9759 -#> 5 329.0320 429.5409 45.43773 160.0877 -208.9894 -52.69737 168.9443 638.5302 -#> 6 397.9809 712.7809 46.72667 116.9178 -209.3989 -33.16350 281.0631 922.1798 -#> DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 -#> 1 80.11953 0.6440650 0.9651398 0.08092915 0.3559350 -0.5333733 -0.07661691 -#> 2 61.61315 0.6173525 0.8892257 0.06380477 0.3826475 -0.5511599 -0.05744115 -#> 3 58.32769 0.7539243 0.7972297 0.07263308 0.2460757 -0.2602103 -0.06040595 -#> 4 84.80374 0.6714714 0.8992216 0.08495066 0.3285286 -0.4399592 -0.08923913 -#> 5 98.13511 0.6727025 0.8781918 0.09289697 0.3272975 -0.4272766 -0.10773923 -#> 6 79.89018 0.7729305 1.3843128 0.09074925 0.2270695 -0.4066798 -0.06440782 -#> WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG -#> 1 166.5679 249.6042 20.92988 92.05183 -137.9409 -19.81465 0.1843093 0.2405045 -#> 2 159.4210 229.6278 16.47653 98.81237 -142.3279 -14.83323 0.1917478 0.2293170 -#> 3 144.9169 153.2409 13.96130 47.29989 -50.0168 -11.61104 0.2611178 0.3123638 -#> 4 159.1520 213.1333 20.13499 77.86778 -104.2790 -21.15144 0.2079386 0.2916922 -#> 5 160.9360 210.0969 22.22449 78.30201 -102.2208 -25.77532 0.2130907 0.3014902 -#> 6 204.9199 367.0100 24.05950 60.20082 -107.8192 -17.07585 0.1538340 0.1844904 -#> RPCS RNCS THSA TPSA RHSA RPSA -#> 1 4.602246 8.321894 286.4968 222.0499 0.5633638 0.4366362 -#> 2 2.014090 6.249868 375.6811 132.4856 0.7392871 0.2607129 -#> 3 6.323088 9.643010 273.8336 164.5918 0.6245842 0.3754158 -#> 4 9.691373 10.591504 237.4827 249.3640 0.4877977 0.5122023 -#> 5 7.445272 14.690814 208.0820 281.0376 0.4254215 0.5745785 -#> 6 3.967054 4.434442 330.4110 184.4877 0.6417010 0.3582990
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugCarbonTypes(mol) -head(dat)#> C1SP1 C2SP1 C1SP2 C2SP2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 1 12 -#> c1(ccc(cc1)O)NC(=O)C 0 0 1 6 -#> c1ccccc1NC(=O)C 0 0 1 6 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 1 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0 6 -#> CC(=O)NO 0 0 1 0 -#> C3SP2 C1SP3 C2SP3 C3SP3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 3 1 1 1 -#> c1(ccc(cc1)O)NC(=O)C 0 1 0 0 -#> c1ccccc1NC(=O)C 0 1 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 1 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1 1 6 0 -#> CC(=O)NO 0 1 0 0 -#> C4SP3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 -#> c1(ccc(cc1)O)NC(=O)C 0 -#> c1ccccc1NC(=O)C 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 -#> CC(=O)NO 0
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugChiChain(mol) -head(dat)#> SCH.3 SCH.4 SCH.5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 0.0000000 -#> c1(ccc(cc1)O)NC(=O)C 0 0 0.0000000 -#> c1ccccc1NC(=O)C 0 0 0.0000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 0.1178511 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0.0000000 -#> CC(=O)NO 0 0 0.0000000 -#> SCH.6 SCH.7 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.21202759 0.38432414 -#> c1(ccc(cc1)O)NC(=O)C 0.08333333 0.14225890 -#> c1ccccc1NC(=O)C 0.10206207 0.07216878 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.14225890 0.26655588 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.18539541 0.16194797 -#> CC(=O)NO 0.00000000 0.00000000 -#> VCH.3 VCH.4 VCH.5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 0.00000000 -#> c1(ccc(cc1)O)NC(=O)C 0 0 0.00000000 -#> c1ccccc1NC(=O)C 0 0 0.00000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 0.06123724 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0.00000000 -#> CC(=O)NO 0 0 0.00000000 -#> VCH.6 VCH.7 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.06831331 0.09391935 -#> c1(ccc(cc1)O)NC(=O)C 0.02777778 0.02631149 -#> c1ccccc1NC(=O)C 0.03207501 0.01603751 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.06809521 0.08628422 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.12983985 0.08191965 -#> CC(=O)NO 0.00000000 0.00000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugChiCluster(mol) -head(dat)#> SC.3 SC.4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2.0530106 0.0000000 -#> c1(ccc(cc1)O)NC(=O)C 0.9010476 0.0000000 -#> c1ccccc1NC(=O)C 0.6123724 0.0000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 2.1227354 0.2886751 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2.1876137 0.2041241 -#> CC(=O)NO 0.4082483 0.0000000 -#> SC.5 SC.6 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.5693952 0.0000000 -#> c1(ccc(cc1)O)NC(=O)C 0.0000000 0.0000000 -#> c1ccccc1NC(=O)C 0.0000000 0.0000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.4330127 0.1443376 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.5151284 0.1020621 -#> CC(=O)NO 0.0000000 0.0000000 -#> VC.3 VC.4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.7613073 0.00000000 -#> c1(ccc(cc1)O)NC(=O)C 0.2599310 0.00000000 -#> c1ccccc1NC(=O)C 0.1853954 0.00000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.6607285 0.02944439 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.7096826 0.02549959 -#> CC(=O)NO 0.1020621 0.00000000 -#> VC.5 VC.6 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.12084955 0.000000000 -#> c1(ccc(cc1)O)NC(=O)C 0.00000000 0.000000000 -#> c1ccccc1NC(=O)C 0.00000000 0.000000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.10694097 0.016127354 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.09266106 0.008499862 -#> CC(=O)NO 0.00000000 0.000000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugChiPath(mol) -head(dat)#> SP.0 SP.1 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 18.844571 12.379918 -#> c1(ccc(cc1)O)NC(=O)C 8.267585 5.181541 -#> c1ccccc1NC(=O)C 7.397341 4.787694 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 10.060478 5.892865 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 16.164926 10.381847 -#> CC(=O)NO 4.284457 2.270056 -#> SP.2 SP.3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 11.570125 9.1847024 -#> c1(ccc(cc1)O)NC(=O)C 4.755447 2.9401663 -#> c1ccccc1NC(=O)C 4.133585 2.5294827 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 6.371576 3.5707105 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 9.893336 7.1548274 -#> CC(=O)NO 1.802095 0.8164966 -#> SP.4 SP.5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 7.919385 6.404528 -#> c1(ccc(cc1)O)NC(=O)C 2.231484 1.745558 -#> c1ccccc1NC(=O)C 2.089509 1.454568 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 2.742267 1.705791 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5.707323 3.806775 -#> CC(=O)NO 0.000000 0.000000 -#> SP.6 SP.7 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 4.6414117 3.0349134 -#> c1(ccc(cc1)O)NC(=O)C 0.7889911 0.5326570 -#> c1ccccc1NC(=O)C 0.5955220 0.3190356 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1.1733040 0.6512287 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2.4947518 1.8451355 -#> CC(=O)NO 0.0000000 0.0000000 -#> VP.0 VP.1 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 13.690573 7.920201 -#> c1(ccc(cc1)O)NC(=O)C 6.164863 3.249098 -#> c1ccccc1NC(=O)C 5.795000 3.114808 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 7.533257 4.235098 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 12.667268 7.696465 -#> CC(=O)NO 2.855462 1.177731 -#> VP.2 VP.3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 5.9926052 4.2086673 -#> c1(ccc(cc1)O)NC(=O)C 2.2280602 1.1876733 -#> c1ccccc1NC(=O)C 2.0472116 1.0941577 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 3.4816990 2.1186185 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5.9142707 4.0746883 -#> CC(=O)NO 0.6679896 0.1574469 -#> VP.4 VP.5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2.9753813 2.1000778 -#> c1(ccc(cc1)O)NC(=O)C 0.7480266 0.4541008 -#> c1ccccc1NC(=O)C 0.7247493 0.4134722 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1.3500910 0.6781185 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2.7399233 1.8180018 -#> CC(=O)NO 0.0000000 0.0000000 -#> VP.6 VP.7 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1.2066002 0.68416719 -#> c1(ccc(cc1)O)NC(=O)C 0.1539902 0.07400724 -#> c1ccccc1NC(=O)C 0.1276072 0.05515552 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.3611446 0.15650696 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.8366621 0.48579813 -#> CC(=O)NO 0.0000000 0.00000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugChiPathCluster(mol) -head(dat)#> SPC.4 SPC.5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 4.4708723 7.284328 -#> c1(ccc(cc1)O)NC(=O)C 1.0504768 1.384471 -#> c1ccccc1NC(=O)C 0.6422285 1.041888 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 2.4588951 3.016039 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 3.7782569 5.378380 -#> CC(=O)NO 0.4082483 0.000000 -#> SPC.6 VPC.4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 10.643874 1.47443479 -#> c1(ccc(cc1)O)NC(=O)C 1.685481 0.27498904 -#> c1ccccc1NC(=O)C 1.093413 0.18892275 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 3.282758 0.96800577 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5.845299 1.21157118 -#> CC(=O)NO 0.000000 0.04564355 -#> VPC.5 VPC.6 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2.0335609 2.5367704 -#> c1(ccc(cc1)O)NC(=O)C 0.3094837 0.2911208 -#> c1ccccc1NC(=O)C 0.2490484 0.2107132 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.9637957 0.8062145 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1.3492987 1.2824157 -#> CC(=O)NO 0.0000000 0.0000000
+ nchars = 1e+6) # multiple molecules in a sdf file + +# }# NOT RUN { +# Problem (core dump) under Ubuntu 16.04 +smidesc0 = extractDrugDescOB(mol1, type = 'smile') +smidesc1 = extractDrugDescOB(mol2, type = 'smile') +sdfdesc0 = extractDrugDescOB(mol3, type = 'sdf') +sdfdesc1 = extractDrugDescOB(mol4, type = 'sdf') +# }mol1 = 'CC(=O)NCCC1=CNc2c1cc(OC)cc2' # one molecule SMILE in a vector +# NOT RUN { +mol1 = 'CC(=O)NCCC1=CNc2c1cc(OC)cc2' # one molecule SMILE in a vector mol2 = c('OCCc1c(C)[n+](=cs1)Cc2cnc(C)nc(N)2', 'CCc(c1)ccc2[n+]1ccc3c2Nc4c3cccc4', '[Cu+2].[O-]S(=O)(=O)[O-]') # multiple SMILEs in a vector mol3 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6) # single molecule in a sdf file mol4 = readChar(system.file('sysdata/OptAA3d.sdf', package = 'Rcpi'), - nchars = 1e+6) # multiple molecules in a sdf file# Problem (core dump) under Ubuntu 16.04 -smidesc0 = extractDrugDescOB(mol1, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’smidesc1 = extractDrugDescOB(mol2, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdfdesc0 = extractDrugDescOB(mol3, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdfdesc1 = extractDrugDescOB(mol4, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugECI(mol) -head(dat)#> ECCEN -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 500 -#> c1(ccc(cc1)O)NC(=O)C 115 -#> c1ccccc1NC(=O)C 92 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 140 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 452 -#> CC(=O)NO 19
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugEstate(mol) -head(fp)#> $`79` -#> [1] 7 9 12 13 16 17 18 31 34 35 37 -#> -#> $`79` -#> [1] 7 12 16 17 24 34 35 -#> -#> $`79` -#> [1] 7 12 16 17 24 35 -#> -#> $`79` -#> [1] 7 16 17 21 24 29 35 51 53 -#> -#> $`79` -#> [1] 7 9 12 13 16 17 24 35 53 -#> -#> $`79` -#> [1] 7 16 24 34 35 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugEstateComplete(mol) -dim(fp)#> [1] 796 79
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugExtended(mol) -head(fp)#> $`1024` -#> [1] 10 15 29 42 54 59 62 65 66 69 76 77 79 86 89 -#> [16] 100 110 113 118 119 123 130 134 141 147 157 160 165 167 171 -#> [31] 176 179 184 188 191 196 223 225 236 245 252 253 260 272 280 -#> [46] 283 289 297 302 303 305 326 331 335 345 351 361 389 400 402 -#> [61] 405 407 408 417 424 439 441 447 451 454 456 460 468 474 478 -#> [76] 482 508 521 542 545 548 566 577 579 580 589 591 597 598 606 -#> [91] 607 610 611 613 622 645 652 654 661 672 679 687 691 704 705 -#> [106] 713 718 724 728 729 738 742 746 753 760 762 766 773 777 782 -#> [121] 785 788 794 797 811 813 819 827 834 841 843 846 849 855 862 -#> [136] 869 872 874 877 926 927 928 935 939 950 953 955 968 970 973 -#> [151] 977 990 996 1010 1011 1012 1014 1015 -#> -#> $`1024` -#> [1] 26 54 79 103 123 147 184 188 202 227 228 260 339 368 402 -#> [16] 451 478 482 520 542 545 572 582 606 613 705 713 718 791 811 -#> [31] 813 908 926 927 950 977 980 996 1010 1014 -#> -#> $`1024` -#> [1] 26 54 79 147 184 188 227 228 260 339 368 402 478 520 542 -#> [16] 572 582 606 613 705 713 718 791 813 908 926 927 950 977 980 -#> [31] 996 1010 1014 -#> -#> $`1024` -#> [1] 17 21 23 32 63 76 103 129 135 145 147 159 170 172 184 -#> [16] 191 196 202 225 228 239 251 255 258 260 265 282 283 290 307 -#> [31] 313 326 327 331 332 341 347 360 361 383 384 399 400 404 407 -#> [46] 416 437 446 471 478 488 506 513 520 526 535 545 551 575 582 -#> [61] 591 606 613 616 618 619 676 704 713 727 728 755 772 810 812 -#> [76] 819 827 828 833 858 878 903 908 910 924 950 954 955 976 980 -#> [91] 982 992 996 1010 1014 -#> -#> $`1024` -#> [1] 5 23 33 42 54 62 63 69 70 76 79 87 92 112 147 -#> [16] 151 170 174 184 188 199 217 228 260 265 268 273 285 313 322 -#> [31] 364 372 387 394 424 437 467 468 478 504 506 510 520 542 551 -#> [46] 567 578 606 607 611 613 617 623 641 650 672 702 705 713 718 -#> [61] 723 742 750 753 765 776 787 788 805 810 829 833 835 841 851 -#> [76] 858 903 910 919 927 929 941 944 950 962 964 970 977 980 988 -#> [91] 990 996 1010 1011 1014 -#> -#> $`1024` -#> [1] 147 228 260 304 321 389 439 520 606 613 713 950 996 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugExtendedComplete(mol) -dim(fp)#> [1] 796 1024
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugFMF(mol) -head(dat)#> FMF -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.6538462 -#> c1(ccc(cc1)O)NC(=O)C 0.5454545 -#> c1ccccc1NC(=O)C 0.6000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.3846154 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.7272727 -#> CC(=O)NO 0.0000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugFragmentComplexity(mol) -head(dat)#> fragC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1199.07 -#> c1(ccc(cc1)O)NC(=O)C 290.03 -#> c1ccccc1NC(=O)C 271.02 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 205.09 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1387.07 -#> CC(=O)NO 61.03
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugGraph(mol) -head(fp)#> $`1024` -#> [1] 31 96 140 186 188 190 195 230 243 245 256 286 287 294 307 -#> [16] 317 319 321 323 334 339 348 358 359 367 397 485 486 504 542 -#> [31] 563 596 716 742 743 756 760 884 928 943 947 965 967 970 1003 -#> -#> $`1024` -#> [1] 114 120 186 228 243 245 255 256 294 309 317 321 334 339 356 -#> [16] 367 388 422 504 544 573 588 596 678 737 742 743 756 785 884 -#> [31] 928 967 970 1003 -#> -#> $`1024` -#> [1] 114 120 186 228 243 245 294 309 334 339 388 422 504 544 573 -#> [16] 588 596 678 737 742 743 756 785 884 928 967 970 1003 -#> -#> $`1024` -#> [1] 41 45 113 114 129 138 163 173 177 179 196 200 219 224 230 -#> [16] 231 243 245 256 290 308 309 315 398 487 544 547 554 587 594 -#> [31] 611 621 680 699 707 730 735 736 738 740 742 743 745 746 747 -#> [46] 779 856 869 884 885 886 895 905 917 926 928 936 946 948 954 -#> [61] 960 963 964 966 967 970 974 978 979 983 1002 1003 1004 1014 1017 -#> -#> $`1024` -#> [1] 10 14 24 26 58 114 120 130 131 155 175 180 186 196 199 -#> [16] 200 213 228 243 245 256 272 286 294 296 309 316 317 321 334 -#> [31] 339 367 393 396 422 444 457 486 504 544 553 583 588 596 630 -#> [46] 678 685 692 699 737 742 743 745 756 785 789 808 839 852 884 -#> [61] 885 886 890 893 899 926 928 935 960 967 970 983 1003 1004 1007 -#> [76] 1012 1015 -#> -#> $`1024` -#> [1] 188 243 245 486 505 742 743 928 967 970 1003 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugGraphComplete(mol) -dim(fp)#> [1] 796 1024
+head(dat) +# }mol = readMolFromSDF(sdf) +# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) dat = extractDrugGravitationalIndex(mol) -head(dat)#> GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 -#> 1 1043.1603 32.29799 10.141846 1174.1792 34.26630 10.549814 2014.8030 44.88656 -#> 2 1262.1186 35.52631 10.806873 1400.0996 37.41790 11.187155 2495.5487 49.95547 -#> 3 555.1187 23.56096 8.218551 678.6475 26.05086 8.787825 1014.4004 31.84965 -#> 4 587.5330 24.23908 8.375500 697.4401 26.40909 8.868203 1102.8203 33.20874 -#> 5 528.8768 22.99732 8.086951 619.2162 24.88406 8.523424 916.9202 30.28069 -#> 6 920.7589 30.34401 9.728562 1089.2443 33.00370 10.289046 1719.6475 41.46863 -#> GRAV.6 -#> 1 12.630218 -#> 2 13.564028 -#> 3 10.047773 -#> 4 10.331616 -#> 5 9.715023 -#> 6 11.980634
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugHBondAcceptorCount(mol) -head(dat)#> nHBAcc -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1 -#> c1(ccc(cc1)O)NC(=O)C 2 -#> c1ccccc1NC(=O)C 2 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 7 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 6 -#> CC(=O)NO 1
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugHBondDonorCount(mol) -head(dat)#> nHBDon -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1 -#> c1(ccc(cc1)O)NC(=O)C 2 -#> c1ccccc1NC(=O)C 1 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 2 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2 -#> CC(=O)NO 2
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugHybridization(mol) -head(fp)#> $`1024` -#> [1] 11 14 31 58 67 71 78 96 107 108 109 138 139 149 159 -#> [16] 161 162 170 174 196 198 206 214 221 223 234 239 247 250 254 -#> [31] 272 273 284 286 301 302 304 312 331 373 392 394 398 401 403 -#> [46] 405 410 419 427 440 444 449 467 472 491 492 493 498 499 514 -#> [61] 516 536 541 543 553 563 575 585 614 622 636 638 658 666 670 -#> [76] 671 681 686 714 717 718 734 737 742 743 744 746 749 753 756 -#> [91] 763 820 832 851 858 893 910 930 932 933 963 966 981 984 994 -#> [106] 1021 -#> -#> $`1024` -#> [1] 96 119 162 206 208 214 238 247 254 302 352 392 403 436 459 475 505 506 551 -#> [20] 575 604 614 638 704 737 742 743 746 780 901 930 931 932 961 966 970 981 984 -#> [39] 994 -#> -#> $`1024` -#> [1] 96 162 214 238 247 254 302 352 403 436 459 475 505 506 551 575 604 638 704 -#> [20] 742 743 780 901 931 932 961 966 970 981 984 994 -#> -#> $`1024` -#> [1] 12 23 56 77 78 82 85 86 113 149 156 160 163 184 195 -#> [16] 197 208 210 232 238 242 245 286 302 305 306 318 321 328 331 -#> [31] 352 354 369 375 377 383 403 407 414 436 452 457 461 472 475 -#> [46] 528 529 545 564 570 603 631 638 656 740 742 743 745 748 788 -#> [61] 807 808 891 908 910 914 918 960 961 962 966 970 974 980 984 -#> [76] 994 1009 1017 1018 1023 -#> -#> $`1024` -#> [1] 3 14 17 18 31 57 58 70 78 96 136 146 149 159 162 -#> [16] 169 170 172 174 187 195 209 214 216 221 223 224 238 239 248 -#> [31] 250 254 272 273 289 297 305 312 331 352 353 354 375 403 411 -#> [46] 414 420 433 439 455 457 461 494 499 500 518 526 528 536 543 -#> [61] 557 564 575 597 638 655 742 743 745 748 753 765 781 782 827 -#> [76] 831 845 885 892 904 913 917 920 954 966 984 994 1008 -#> -#> $`1024` -#> [1] 238 403 492 638 719 742 743 932 961 966 984 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugHybridizationComplete(mol) -dim(fp)#> [1] 796 1024
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugHybridizationRatio(mol) -head(dat)#> HybRatio -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.1578947 -#> c1(ccc(cc1)O)NC(=O)C 0.1250000 -#> c1ccccc1NC(=O)C 0.1250000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.2500000 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.4666667 -#> CC(=O)NO 0.5000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugIPMolecularLearning(mol) -head(dat)#> MolIP -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O NA -#> c1(ccc(cc1)O)NC(=O)C NA -#> c1ccccc1NC(=O)C NA -#> n1nc(S(=O)(=O)N)sc1NC(=O)C NA -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 NA -#> CC(=O)NO NA
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugKR(mol) -head(fp)#> $`4860` -#> [1] 1 10 12 45 48 297 298 504 505 669 672 1147 1148 1193 1263 -#> [16] 1566 1642 1670 2069 2096 2380 2911 2934 2949 2975 3025 3224 3268 3455 3536 -#> [31] 3550 3640 3643 3671 3682 3692 3704 3710 4080 4117 4331 4394 4410 4521 4705 -#> [46] 4833 -#> -#> $`4860` -#> [1] 669 677 839 890 1013 1038 1148 1193 1263 1642 1769 2949 2975 3025 3224 -#> [16] 3295 3455 3750 3882 3943 4080 4237 4254 4331 4735 -#> -#> $`4860` -#> [1] 669 677 839 890 972 1193 1263 1315 1564 2975 3025 3224 3295 3455 3750 -#> [16] 3882 3943 4080 4237 4331 -#> -#> $`4860` -#> [1] 669 677 839 890 1146 1193 1263 2221 2781 2815 2855 2975 3025 3219 3224 -#> [16] 3295 3455 3750 3882 4080 4237 4280 4320 4328 4329 4331 4843 -#> -#> $`4860` -#> [1] 1 16 214 297 298 341 344 346 669 677 678 752 839 891 906 -#> [16] 1139 1144 1145 1193 1263 1404 1452 1458 1642 1676 1724 2781 2855 2886 2975 -#> [31] 3025 3150 3224 3283 3402 3404 3455 3542 3543 3640 3661 3662 3682 3692 3706 -#> [46] 3712 3726 3729 3733 3735 3740 3742 3750 3773 3779 3781 3882 3926 3933 3937 -#> [61] 3942 3955 4080 4193 4204 4237 4264 4320 4326 4328 4329 4331 4487 4552 4581 -#> [76] 4591 4843 4853 -#> -#> $`4860` -#> [1] 669 677 839 890 1148 1193 1263 1310 2949 2975 3025 3224 3295 3326 3455 -#> [16] 3750 3882 4080 4237 4331 4835 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugKRComplete(mol) -dim(fp)#> [1] 796 4860
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugKappaShapeIndices(mol) -head(dat)#> Kier1 Kier2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 20.727041 9.000000 -#> c1(ccc(cc1)O)NC(=O)C 9.090909 4.132653 -#> c1ccccc1NC(=O)C 8.100000 4.000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 11.076923 4.022161 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 18.340265 8.203125 -#> CC(=O)NO 5.000000 2.250000 -#> Kier3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 4.716269 -#> c1(ccc(cc1)O)NC(=O)C 3.265306 -#> c1ccccc1NC(=O)C 3.111111 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 3.324100 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5.551497 -#> CC(=O)NO 4.000000
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugKierHallSmarts(mol) -head(dat)#> khs.sLi khs.ssBe -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssssBe khs.ssBH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sssB khs.ssssB -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sCH3 khs.dCH2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1 0 -#> c1(ccc(cc1)O)NC(=O)C 1 0 -#> c1ccccc1NC(=O)C 1 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1 0 -#> CC(=O)NO 1 0 -#> khs.ssCH2 khs.tCH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5 0 -#> CC(=O)NO 0 0 -#> khs.dsCH khs.aaCH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 8 -#> c1(ccc(cc1)O)NC(=O)C 0 4 -#> c1ccccc1NC(=O)C 0 5 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 4 -#> CC(=O)NO 0 0 -#> khs.sssCH khs.ddC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1 0 -#> CC(=O)NO 0 0 -#> khs.tsC khs.dssC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 1 -#> c1(ccc(cc1)O)NC(=O)C 0 1 -#> c1ccccc1NC(=O)C 0 1 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 1 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 2 -#> CC(=O)NO 0 1 -#> khs.aasC khs.aaaC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 4 2 -#> c1(ccc(cc1)O)NC(=O)C 2 0 -#> c1ccccc1NC(=O)C 1 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 2 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2 0 -#> CC(=O)NO 0 0 -#> khs.ssssC khs.sNH3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sNH2 khs.ssNH2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.dNH khs.ssNH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 1 -#> c1ccccc1NC(=O)C 0 1 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 1 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 2 -#> CC(=O)NO 0 1 -#> khs.aaNH khs.tN -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sssNH khs.dsN -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.aaN khs.sssN -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 2 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ddsN khs.aasN -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssssN khs.sOH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 1 -#> c1(ccc(cc1)O)NC(=O)C 0 1 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 1 -#> khs.dO khs.ssO khs.aaO -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 3 0 1 -#> c1(ccc(cc1)O)NC(=O)C 1 0 0 -#> c1ccccc1NC(=O)C 1 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 3 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 4 0 0 -#> CC(=O)NO 1 0 0 -#> khs.sF khs.sSiH3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssSiH2 khs.sssSiH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssssSi khs.sPH2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssPH khs.sssP -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.dsssP khs.sssssP -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sSH khs.dS khs.ssS -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 0 -#> c1ccccc1NC(=O)C 0 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 0 -#> CC(=O)NO 0 0 0 -#> khs.aaS khs.dssS -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ddssS khs.sCl -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1 0 -#> CC(=O)NO 0 0 -#> khs.sGeH3 khs.ssGeH2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sssGeH khs.ssssGe -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sAsH2 khs.ssAsH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sssAs khs.sssdAs -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sssssAs khs.sSeH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.dSe khs.ssSe -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.aaSe khs.dssSe -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ddssSe khs.sBr -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sSnH3 khs.ssSnH2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sssSnH khs.ssssSn -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.sI khs.sPbH3 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssPbH2 khs.sssPbH -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> khs.ssssPb -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 -#> c1(ccc(cc1)O)NC(=O)C 0 -#> c1ccccc1NC(=O)C 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 -#> CC(=O)NO 0
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugLargestChain(mol) -head(dat)#> nAtomLC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 13 -#> c1(ccc(cc1)O)NC(=O)C 8 -#> c1ccccc1NC(=O)C 7 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 8 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 14 -#> CC(=O)NO 4
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugLargestPiSystem(mol) -head(dat)#> nAtomP -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 12 -#> c1(ccc(cc1)O)NC(=O)C 10 -#> c1ccccc1NC(=O)C 9 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 12 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 15 -#> CC(=O)NO 4
+head(dat) +# }mol = readMolFromSDF(sdf) +# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) dat = extractDrugLengthOverBreadth(mol) -head(dat)#> LOBMAX LOBMIN -#> 1 1.662321 1.662321 -#> 2 1.584020 1.584020 -#> 3 1.186100 1.149565 -#> 4 1.154386 1.018091 -#> 5 1.087556 1.087556 -#> 6 1.735749 1.735749
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugLongestAliphaticChain(mol) -head(dat)#> nAtomLAC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 4 -#> c1(ccc(cc1)O)NC(=O)C 0 -#> c1ccccc1NC(=O)C 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 4 -#> CC(=O)NO 2
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugMACCS(mol) -head(fp)#> $`166` -#> [1] 24 49 56 57 63 70 71 89 91 94 98 102 105 113 115 119 122 123 124 -#> [20] 125 127 130 132 133 135 136 137 139 140 143 144 145 146 148 150 152 154 155 -#> [39] 156 157 158 159 160 161 162 163 164 165 -#> -#> $`166` -#> [1] 92 110 113 117 127 131 133 135 139 143 151 152 154 156 157 158 159 160 161 -#> [20] 162 163 164 165 -#> -#> $`166` -#> [1] 92 110 117 133 135 151 154 156 158 160 161 162 163 164 165 -#> -#> $`166` -#> [1] 32 33 36 47 51 52 55 58 59 60 61 64 65 67 69 73 77 79 80 -#> [20] 81 83 84 88 92 94 95 96 97 102 106 110 112 117 120 121 124 130 131 -#> [39] 133 135 136 137 142 146 148 151 154 156 158 159 160 161 162 164 165 -#> -#> $`166` -#> [1] 32 33 37 43 51 55 58 59 60 61 64 67 69 73 77 81 88 89 90 -#> [20] 91 94 97 102 104 106 110 111 112 117 118 124 129 130 131 133 136 140 142 -#> [39] 145 146 147 148 151 152 154 156 158 159 160 161 162 163 164 165 -#> -#> $`166` -#> [1] 24 68 69 71 72 92 94 102 110 117 124 131 139 151 154 156 158 159 160 -#> [20] 161 164 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugMACCSComplete(mol) -dim(fp)#> [1] 796 166
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugMDE(mol) -head(dat)#> MDEC.11 MDEC.12 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 1.5557226 -#> c1(ccc(cc1)O)NC(=O)C 0 0.8944272 -#> c1ccccc1NC(=O)C 0 1.0542115 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0.0000000 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 1.3164802 -#> CC(=O)NO 0 0.0000000 -#> MDEC.13 MDEC.14 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2.176960 0 -#> c1(ccc(cc1)O)NC(=O)C 1.144714 0 -#> c1ccccc1NC(=O)C 1.154701 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1.216440 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1.313264 0 -#> CC(=O)NO 1.000000 0 -#> MDEC.22 MDEC.23 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 8.900408 22.978873 -#> c1(ccc(cc1)O)NC(=O)C 3.301927 6.294690 -#> c1ccccc1NC(=O)C 6.083643 4.039695 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.000000 0.000000 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 8.788908 11.415712 -#> CC(=O)NO 0.000000 0.000000 -#> MDEC.24 MDEC.33 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 12.7788281 -#> c1(ccc(cc1)O)NC(=O)C 0 0.9654894 -#> c1ccccc1NC(=O)C 0 0.5000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 1.1905508 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 2.4906435 -#> CC(=O)NO 0 0.0000000 -#> MDEC.34 MDEC.44 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> MDEO.11 MDEO.12 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1.5188513 0.9572486 -#> c1(ccc(cc1)O)NC(=O)C 0.1428571 0.0000000 -#> c1ccccc1NC(=O)C 0.0000000 0.0000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.6506976 0.0000000 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1.2205432 0.0000000 -#> CC(=O)NO 0.3333333 0.0000000 -#> MDEO.22 MDEN.11 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 0 -#> c1(ccc(cc1)O)NC(=O)C 0 0 -#> c1ccccc1NC(=O)C 0 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 0 -#> CC(=O)NO 0 0 -#> MDEN.12 MDEN.13 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.0000000 0 -#> c1(ccc(cc1)O)NC(=O)C 0.0000000 0 -#> c1ccccc1NC(=O)C 0.0000000 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.7663094 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.0000000 0 -#> CC(=O)NO 0.0000000 0 -#> MDEN.22 MDEN.23 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.000000 0 -#> c1(ccc(cc1)O)NC(=O)C 0.000000 0 -#> c1ccccc1NC(=O)C 0.000000 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 1.650964 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.500000 0 -#> CC(=O)NO 0.000000 0 -#> MDEN.33 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 -#> c1(ccc(cc1)O)NC(=O)C 0 -#> c1ccccc1NC(=O)C 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 -#> CC(=O)NO 0
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugMannholdLogP(mol) -head(dat)#> MLogP -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 2.78 -#> c1(ccc(cc1)O)NC(=O)C 2.01 -#> c1ccccc1NC(=O)C 2.12 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.91 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2.34 -#> CC(=O)NO 1.35
+head(dat) +# }mol = readMolFromSDF(sdf) +# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) dat = extractDrugMomentOfInertia(mol) -head(dat)#> MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R -#> 1 1273.6497 1171.0788 306.7954 1.087587 4.151463 3.817133 5.171376 -#> 2 1551.0291 1303.5888 450.6547 1.189815 3.441724 2.892655 5.463571 -#> 3 365.1318 290.3866 211.5703 1.257399 1.725818 1.372530 3.890696 -#> 4 372.8907 277.4748 194.3705 1.343872 1.918453 1.427556 3.788606 -#> 5 313.0617 217.0054 158.2076 1.442645 1.978803 1.371649 3.633500 -#> 6 1516.4741 1341.8793 282.4184 1.130112 5.369601 4.751387 5.477884
+ nchars = 1e+6) # multiple molecules in a sdf file + +# }# NOT RUN { +smifp0 = extractDrugOBFP2(mol1, type = 'smile') +smifp1 = extractDrugOBFP2(mol2, type = 'smile') +sdffp0 = extractDrugOBFP2(mol3, type = 'sdf') +sdffp1 = extractDrugOBFP2(mol4, type = 'sdf') +# }mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector +# NOT RUN { +mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector mol2 = c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1', 'C1CCC1CC(CN(C)(C))CC(=O)CC') # multiple SMILEs in a vector mol3 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6) # single molecule in a sdf file mol4 = readChar(system.file('sysdata/OptAA3d.sdf', package = 'Rcpi'), - nchars = 1e+6) # multiple molecules in a sdf filesmifp0 = extractDrugOBFP2(mol1, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’smifp1 = extractDrugOBFP2(mol2, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp0 = extractDrugOBFP2(mol3, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp1 = extractDrugOBFP2(mol4, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’
+ nchars = 1e+6) # multiple molecules in a sdf file +# }# NOT RUN { +smifp0 = extractDrugOBFP3(mol1, type = 'smile') +smifp1 = extractDrugOBFP3(mol2, type = 'smile') +sdffp0 = extractDrugOBFP3(mol3, type = 'sdf') +sdffp1 = extractDrugOBFP3(mol4, type = 'sdf') +# }mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector +# NOT RUN { +mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector mol2 = c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1', 'C1CCC1CC(CN(C)(C))CC(=O)CC') # multiple SMILEs in a vector mol3 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6) # single molecule in a sdf file mol4 = readChar(system.file('sysdata/OptAA3d.sdf', package = 'Rcpi'), - nchars = 1e+6) # multiple molecules in a sdf filesmifp0 = extractDrugOBFP3(mol1, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’smifp1 = extractDrugOBFP3(mol2, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp0 = extractDrugOBFP3(mol3, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp1 = extractDrugOBFP3(mol4, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’
+ nchars = 1e+6) # multiple molecules in a sdf file + +# }# NOT RUN { +smifp0 = extractDrugOBFP4(mol1, type = 'smile') +smifp1 = extractDrugOBFP4(mol2, type = 'smile') +sdffp0 = extractDrugOBFP4(mol3, type = 'sdf') +sdffp1 = extractDrugOBFP4(mol4, type = 'sdf') +# }mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector +# NOT RUN { +mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector mol2 = c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1', 'C1CCC1CC(CN(C)(C))CC(=O)CC') # multiple SMILEs in a vector mol3 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6) # single molecule in a sdf file mol4 = readChar(system.file('sysdata/OptAA3d.sdf', package = 'Rcpi'), - nchars = 1e+6) # multiple molecules in a sdf filesmifp0 = extractDrugOBFP4(mol1, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’smifp1 = extractDrugOBFP4(mol2, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp0 = extractDrugOBFP4(mol3, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp1 = extractDrugOBFP4(mol4, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’
+ nchars = 1e+6) # multiple molecules in a sdf file + +# }# NOT RUN { +# MACCS may not be available in current version of ChemmineOB +smifp0 = extractDrugOBMACCS(mol1, type = 'smile') +smifp1 = extractDrugOBMACCS(mol2, type = 'smile') +sdffp0 = extractDrugOBMACCS(mol3, type = 'sdf') +sdffp1 = extractDrugOBMACCS(mol4, type = 'sdf') +# }mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector +# NOT RUN { +mol1 = 'C1CCC1CC(CN(C)(C))CC(=O)CC' # one molecule SMILE in a vector mol2 = c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1', 'C1CCC1CC(CN(C)(C))CC(=O)CC') # multiple SMILEs in a vector mol3 = readChar(system.file('compseq/DB00860.sdf', package = 'Rcpi'), nchars = 1e+6) # single molecule in a sdf file mol4 = readChar(system.file('sysdata/OptAA3d.sdf', package = 'Rcpi'), - nchars = 1e+6) # multiple molecules in a sdf file# MACCS may not be available in current version of ChemmineOB -smifp0 = extractDrugOBMACCS(mol1, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’smifp1 = extractDrugOBMACCS(mol2, type = 'smile')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp0 = extractDrugOBMACCS(mol3, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’sdffp1 = extractDrugOBMACCS(mol4, type = 'sdf')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugPetitjeanNumber(mol) -head(dat)#> PetitjeanNumber -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0.5000000 -#> c1(ccc(cc1)O)NC(=O)C 0.4285714 -#> c1ccccc1NC(=O)C 0.5000000 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0.4285714 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0.4615385 -#> CC(=O)NO 0.3333333
+head(dat) +# }mol = readMolFromSDF(sdf) +# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) dat = extractDrugPetitjeanShapeIndex(mol) -head(dat)#> topoShape geomShape -#> 1 1 0.8709667 -#> 2 1 0.7556549 -#> 3 1 0.5567622 -#> 4 1 0.4663319 -#> 5 1 0.5575165 -#> 6 1 0.7172828
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugPubChem(mol) -head(fp)#> $`881` -#> [1] 10 11 12 13 15 19 20 21 179 180 182 186 187 193 256 257 258 260 -#> [19] 284 285 286 287 302 309 333 334 336 341 342 345 352 353 356 357 371 372 -#> [37] 375 377 378 381 382 383 385 386 396 402 406 407 410 417 421 424 431 433 -#> [55] 435 438 441 442 444 447 450 453 455 456 465 471 477 491 494 499 503 515 -#> [73] 517 521 525 536 542 543 546 547 549 550 553 554 557 559 565 566 571 574 -#> [91] 575 576 579 580 582 583 585 590 591 593 595 596 598 600 601 604 605 607 -#> [109] 608 609 615 618 619 620 621 623 624 626 627 633 634 635 638 640 641 642 -#> [127] 643 652 654 656 661 665 666 667 668 669 672 673 678 679 680 681 684 685 -#> [145] 689 690 693 694 695 697 698 699 700 705 706 707 709 710 711 713 717 757 -#> [163] 780 820 -#> -#> $`881` -#> [1] 10 11 12 15 19 20 179 180 256 284 285 286 287 300 309 333 341 342 -#> [19] 345 352 353 356 371 372 375 377 378 382 383 385 391 393 394 407 417 421 -#> [37] 435 438 440 442 444 447 450 452 465 471 491 496 499 503 517 521 525 542 -#> [55] 543 546 547 549 550 553 557 565 571 574 575 579 583 585 586 591 593 596 -#> [73] 600 601 604 607 608 609 614 618 619 620 629 634 635 638 641 642 644 646 -#> [91] 652 656 657 658 661 665 666 668 669 678 679 680 681 683 684 690 722 785 -#> -#> $`881` -#> [1] 10 11 12 15 19 179 180 256 284 285 286 287 300 333 341 345 352 353 356 -#> [20] 371 372 375 377 378 385 391 393 394 417 421 435 438 440 442 444 447 450 452 -#> [39] 465 471 491 496 503 517 521 525 546 547 550 553 557 565 571 579 583 585 586 -#> [58] 593 596 600 601 604 608 609 614 619 629 634 635 641 644 646 657 658 661 665 -#> [77] 666 669 678 679 680 684 -#> -#> $`881` -#> [1] 10 11 15 16 17 19 20 34 35 144 146 147 256 257 284 285 286 287 294 -#> [20] 300 301 306 345 352 353 375 376 380 391 393 394 413 415 419 421 422 423 440 -#> [39] 444 451 452 458 460 468 469 480 487 490 509 512 518 520 561 597 636 644 648 -#> [58] 655 -#> -#> $`881` -#> [1] 10 11 12 15 16 19 20 21 34 179 180 186 187 256 284 285 286 287 -#> [19] 294 300 306 333 334 339 341 342 345 346 352 353 354 356 357 366 371 372 -#> [37] 375 376 384 385 391 393 394 415 417 421 431 433 435 442 444 447 452 458 -#> [55] 460 466 471 484 491 494 517 521 525 529 532 533 536 541 553 554 557 561 -#> [73] 565 571 579 580 583 585 593 596 598 600 604 609 614 619 624 635 641 644 -#> [91] 646 647 655 661 665 669 672 673 678 679 680 684 685 689 693 697 705 709 -#> [109] 710 711 716 779 -#> -#> $`881` -#> [1] 10 15 19 20 284 285 286 287 300 302 309 345 352 353 375 394 396 421 440 -#> [20] 444 452 515 644 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugPubChemComplete(mol) -dim(fp)#> [1] 796 881
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugRotatableBondsCount(mol) -head(dat)#> nRotB -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 5 -#> c1(ccc(cc1)O)NC(=O)C 2 -#> c1ccccc1NC(=O)C 2 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 3 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 6 -#> CC(=O)NO 1
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugRuleOfFive(mol) -head(dat)#> LipinskiFailures -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 0 -#> c1(ccc(cc1)O)NC(=O)C 0 -#> c1ccccc1NC(=O)C 0 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 0 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 0 -#> CC(=O)NO 0
+#> Error: trying to get slot "bits" from an object of a basic class ("NULL") with no slotshead(fp)#> Error in head(fp): object 'fp' not found
# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') +fp = extractDrugShortestPath(mol) +head(fp) +# }
+#> Error in fp[i, x[[i]]@bits] = 1L: trying to get slot "bits" from an object of a basic class ("NULL") with no slotsdim(fp)#> Error in eval(expr, envir, enclos): object 'fp' not found
# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') +fp = extractDrugShortestPathComplete(mol) +dim(fp) +# }
+head(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugStandard(mol) -head(fp)#> $`1024` -#> [1] 6 13 14 18 26 27 30 38 39 56 63 67 76 77 82 -#> [16] 85 86 87 88 91 96 107 108 109 117 120 121 129 130 132 -#> [31] 139 140 149 152 159 162 173 174 183 198 203 206 214 217 223 -#> [46] 235 239 249 254 272 274 282 292 296 301 302 312 327 331 336 -#> [61] 337 369 381 385 392 400 410 414 415 419 423 430 435 449 471 -#> [76] 473 475 486 492 493 498 499 514 535 543 546 548 550 575 582 -#> [91] 589 597 600 602 614 622 626 629 638 645 667 695 700 704 723 -#> [106] 727 737 742 743 746 753 761 762 764 767 769 770 771 773 783 -#> [121] 786 787 788 800 807 830 831 832 833 839 843 844 845 851 854 -#> [136] 859 866 882 884 890 893 899 911 930 932 933 938 954 955 958 -#> [151] 968 978 986 989 993 998 1002 1015 -#> -#> $`1024` -#> [1] 13 18 56 85 87 96 162 206 214 239 254 369 389 392 457 511 512 531 544 -#> [20] 575 586 614 619 638 732 737 742 743 746 770 784 787 825 839 930 954 958 966 -#> -#> $`1024` -#> [1] 13 18 56 85 87 96 162 214 239 254 389 392 457 511 512 531 544 575 586 -#> [20] 619 638 742 743 770 784 787 825 839 954 958 966 -#> -#> $`1024` -#> [1] 14 18 32 43 49 56 58 62 70 77 85 87 95 142 161 -#> [16] 168 173 192 205 220 235 239 241 245 274 294 305 306 309 335 -#> [31] 352 354 358 392 395 401 403 414 425 435 452 457 461 469 471 -#> [46] 501 507 512 522 528 540 544 562 564 576 577 596 620 623 626 -#> [61] 638 657 661 664 691 737 742 743 745 748 753 782 784 788 804 -#> [76] 813 822 830 849 867 908 910 939 954 962 963 972 980 984 1023 -#> [91] 1024 -#> -#> $`1024` -#> [1] 18 24 41 57 70 71 78 85 86 87 96 107 108 109 118 -#> [16] 119 125 126 128 139 148 149 159 162 166 170 172 209 214 223 -#> [31] 224 239 254 265 272 305 312 325 335 350 352 354 356 367 392 -#> [46] 397 414 420 438 439 455 457 461 486 492 499 512 518 521 527 -#> [61] 528 543 544 564 575 597 602 606 614 623 638 649 678 692 698 -#> [76] 706 707 712 735 740 742 743 745 748 753 805 809 831 845 859 -#> [91] 913 935 944 949 954 1008 -#> -#> $`1024` -#> [1] 18 85 87 239 514 602 638 742 743 932 954 958 -#>
+dim(fp) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') fp = extractDrugStandardComplete(mol) -dim(fp)#> [1] 796 1024
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugTPSA(mol) -head(dat)#> TopoPSA -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 110.65 -#> c1(ccc(cc1)O)NC(=O)C 49.33 -#> c1ccccc1NC(=O)C 29.10 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 151.66 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 100.72 -#> CC(=O)NO 49.33
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugVABC(mol) -head(dat)#> VABC -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O NA -#> c1(ccc(cc1)O)NC(=O)C NA -#> c1ccccc1NC(=O)C NA -#> n1nc(S(=O)(=O)N)sc1NC(=O)C NA -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 NA -#> CC(=O)NO NA
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugVAdjMa(mol) -head(dat)#> VAdjMat -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 5.807355 -#> c1(ccc(cc1)O)NC(=O)C 4.459432 -#> c1ccccc1NC(=O)C 4.321928 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 4.700440 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5.523562 -#> CC(=O)NO 3.000000
+head(dat) +# }mol = readMolFromSDF(sdf) +# NOT RUN { +sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSDF(sdf) dat = extractDrugWHIM(mol) -head(dat)#> Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity -#> 1 0.9148748 1.701534 6.056852 0.10548221 0.1961816 -#> 2 0.8052440 2.366736 7.105803 0.07834802 0.2302769 -#> 3 1.0418358 1.743401 2.260112 0.20649429 0.3455462 -#> 4 0.7630751 1.778282 2.037981 0.16663435 0.3883273 -#> 5 0.5726677 1.586719 1.948499 0.13940694 0.3862616 -#> 6 0.5693994 1.861933 7.803989 0.05563083 0.1819125 -#> Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity -#> 1 NaN NaN NaN 0.4181859 0.4843001 0.5091855 -#> 2 NaN NaN NaN 0.3537120 0.4569316 0.5467652 -#> 3 NaN NaN NaN 0.5090874 0.4764000 0.6107750 -#> 4 NaN NaN NaN 0.5168376 0.4269940 0.5609107 -#> 5 NaN NaN NaN 0.3795667 0.4857948 0.5923140 -#> 6 NaN NaN NaN 0.3763019 0.4371447 0.5757821 -#> WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity -#> 1 8.673261 17.403893 35.50580 0.27375215 NaN 1.411672 -#> 2 10.277784 24.445269 48.26530 0.26853129 NaN 1.357409 -#> 3 5.045349 8.111285 17.26176 0.08596964 NaN 1.596262 -#> 4 4.579339 6.536201 13.88100 0.08377878 NaN 1.504742 -#> 5 4.107886 5.116225 10.99464 0.10574856 NaN 1.457675 -#> 6 10.235321 20.034277 38.54326 0.32184247 NaN 1.389229
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugWeight(mol) -head(dat)#> MW -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 353.08994 -#> c1(ccc(cc1)O)NC(=O)C 151.06333 -#> c1ccccc1NC(=O)C 135.06841 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 221.98813 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 324.11438 -#> CC(=O)NO 75.03203
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugWeightedPath(mol) -head(dat)#> WTPT.1 WTPT.2 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 52.534288 2.020550 -#> c1(ccc(cc1)O)NC(=O)C 21.392597 1.944782 -#> c1ccccc1NC(=O)C 19.535123 1.953512 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 24.931030 1.917772 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 43.696576 1.986208 -#> CC(=O)NO 8.696802 1.739360 -#> WTPT.3 WTPT.4 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 18.559224 15.524462 -#> c1(ccc(cc1)O)NC(=O)C 7.845920 4.909027 -#> c1ccccc1NC(=O)C 5.328570 2.394835 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 24.797868 7.145467 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 19.342664 9.898930 -#> CC(=O)NO 7.228927 4.642168 -#> WTPT.5 -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 3.034761 -#> c1(ccc(cc1)O)NC(=O)C 2.936893 -#> c1ccccc1NC(=O)C 2.933734 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 11.359165 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 5.987112 -#> CC(=O)NO 2.586760
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugWienerNumbers(mol) -head(dat)#> WPATH WPOL -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 1592 44 -#> c1(ccc(cc1)O)NC(=O)C 166 11 -#> c1ccccc1NC(=O)C 126 9 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 257 14 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 1176 31 -#> CC(=O)NO 18 2
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugXLogP(mol) -head(dat)#> XLogP -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 3.487 -#> c1(ccc(cc1)O)NC(=O)C 0.870 -#> c1ccccc1NC(=O)C 1.276 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C -0.981 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 2.960 -#> CC(=O)NO -0.728
+head(dat) +# }mol = readMolFromSmi(smi, type = 'mol') +# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol = readMolFromSmi(smi, type = 'mol') dat = extractDrugZagrebIndex(mol) -head(dat)#> Zagreb -#> c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O 136 -#> c1(ccc(cc1)O)NC(=O)C 50 -#> c1ccccc1NC(=O)C 44 -#> n1nc(S(=O)(=O)N)sc1NC(=O)C 64 -#> O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1 110 -#> CC(=O)NO 16
+x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] -blosum = extractPCMBLOSUM(x, submat = 'AABLOSUM62', k = 5, lag = 7, scale = TRUE, silent = FALSE)#> Relative importance of all the possible 20 scales: -#> [1] 1.204960e+01 7.982007e+00 6.254364e+00 4.533706e+00 4.326286e+00 -#> [6] 3.850579e+00 3.752197e+00 3.538207e+00 3.139155e+00 2.546405e+00 -#> [11] 2.373286e+00 1.666259e+00 1.553126e+00 1.263685e+00 1.024699e+00 -#> [16] 9.630187e-01 9.225759e-01 7.221636e-01 1.020085e-01 -4.714220e-16-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +blosum = extractPCMBLOSUM(x, submat = 'AABLOSUM62', k = 5, lag = 7, scale = TRUE, silent = FALSE) + +# }
+ pc = 5, lag = 7, silent = FALSE) + +# }x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] descscales = extractPCMDescScales(x, propmat = 'AATopo', index = c(37:41, 43:47), - pc = 5, lag = 7, silent = FALSE)#> Summary of the first 5 principal components: -#> PC1 PC2 PC3 PC4 PC5 -#> Standard deviation 2.581537 1.754133 0.4621854 0.1918666 0.08972087 -#> Proportion of Variance 0.666430 0.307700 0.0213600 0.0036800 0.00080000 -#> Cumulative Proportion 0.666430 0.974130 0.9954900 0.9991700 0.99998000-
+fa = extractPCMFAScales(x, propmat = tprops, factors = 5, lag = 7, silent = FALSE) + +# }x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] data(AATopo) tprops = AATopo[, c(37:41, 43:47)] # select a set of topological descriptors -fa = extractPCMFAScales(x, propmat = tprops, factors = 5, lag = 7, silent = FALSE)#> Summary of the factor analysis result: -#> -#> Call: -#> factanal(x = propmat, factors = factors, scores = scores) -#> -#> Uniquenesses: -#> WhetZ Whetm Whetv Whete Whetp JhetZ Jhetm Jhetv Jhete Jhetp -#> 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 -#> -#> Loadings: -#> Factor1 Factor2 Factor3 Factor4 Factor5 -#> WhetZ 0.982 -0.166 -#> Whetm 0.982 -0.166 -#> Whetv 0.989 -0.133 -#> Whete 0.982 -0.159 -#> Whetp 0.989 -0.131 -#> JhetZ -0.399 0.881 0.162 0.192 -#> Jhetm -0.399 0.881 0.162 0.192 -#> Jhetv 0.985 -0.131 -#> Jhete -0.378 0.872 0.300 -#> Jhetp 0.970 -0.210 -#> -#> Factor1 Factor2 Factor3 Factor4 Factor5 -#> SS loadings 5.313 4.340 0.212 0.107 0.003 -#> Proportion Var 0.531 0.434 0.021 0.011 0.000 -#> Cumulative Var 0.531 0.965 0.986 0.997 0.997 -#> -#> Test of the hypothesis that 5 factors are sufficient. -#> The chi square statistic is 472.2 on 5 degrees of freedom. -#> The p-value is 7.96e-100-
+mds = extractPCMMDSScales(x, propmat = tprops, k = 5, lag = 7, silent = FALSE) + +# }x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] data(AATopo) tprops = AATopo[, c(37:41, 43:47)] # select a set of topological descriptors -mds = extractPCMMDSScales(x, propmat = tprops, k = 5, lag = 7, silent = FALSE)#> Eigenvalues computed during the scaling process: -#> [1] 1.266223e+02 5.846270e+01 4.058692e+00 6.994430e-01 1.529469e-01 -#> [6] 3.434787e-03 4.284842e-04 4.918500e-05 3.626185e-06 3.042621e-10 -#> [11] 1.694106e-15 1.138489e-15 1.016035e-15 3.315250e-16 -2.060931e-16 -#> [16] -2.258938e-16 -1.634049e-15 -2.078054e-15 -4.287299e-15 -7.811510e-15-
+x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] -propscales = extractPCMPropScales(x, index = c(160:165, 258:296), pc = 5, lag = 7, silent = FALSE)#> Summary of the first 5 principal components: -#> PC1 PC2 PC3 PC4 PC5 -#> Standard deviation 4.51689 2.786022 2.27000 1.757295 1.419412 -#> Proportion of Variance 0.45338 0.172490 0.11451 0.068620 0.044770 -#> Cumulative Proportion 0.45338 0.625870 0.74038 0.809000 0.853780-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +propscales = extractPCMPropScales(x, index = c(160:165, 258:296), pc = 5, lag = 7, silent = FALSE) + +# }
+scales = extractPCMScales(x, propmat = AAidxmat, pc = 5, lag = 7, silent = FALSE) + +# }x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] data(AAindex) AAidxmat = t(na.omit(as.matrix(AAindex[, 7:26]))) -scales = extractPCMScales(x, propmat = AAidxmat, pc = 5, lag = 7, silent = FALSE)#> Summary of the first 5 principal components: -#> PC1 PC2 PC3 PC4 PC5 -#> Standard deviation 13.71695 8.924017 7.698803 6.110576 5.413655 -#> Proportion of Variance 0.35434 0.149980 0.111620 0.070320 0.055190 -#> Cumulative Proportion 0.35434 0.504320 0.615940 0.686260 0.741450-
+#> A R N D C E Q -#> 0.06405694 0.07117438 0.03914591 0.05160142 0.06761566 0.04804270 0.04804270 -#> G H I L K M F -#> 0.08185053 0.03024911 0.03558719 0.07651246 0.03914591 0.01245552 0.03202847 -#> P S T W Y V -#> 0.05338078 0.08896797 0.04448399 0.02313167 0.04270463 0.04982206-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtAAC(x) + +# }
+ 'MyProp1', 'MyProp2', 'MyProp3')) + +# }#> Pc1.A Pc1.R Pc1.N -#> 3.537412e+01 3.930458e+01 2.161752e+01 -#> Pc1.D Pc1.C Pc1.E -#> 2.849582e+01 3.733935e+01 2.653059e+01 -#> Pc1.Q Pc1.G Pc1.H -#> 2.653059e+01 4.520027e+01 1.670445e+01 -#> Pc1.I Pc1.L Pc1.K -#> 1.965229e+01 4.225242e+01 2.161752e+01 -#> Pc1.M Pc1.F Pc1.P -#> 6.878302e+00 1.768706e+01 2.947844e+01 -#> Pc1.S Pc1.T Pc1.W -#> 4.913073e+01 2.456536e+01 1.277399e+01 -#> Pc1.Y Pc1.V Pc2.Hydrophobicity.1 -#> 2.358275e+01 2.751321e+01 2.196320e-04 -#> Pc2.Hydrophilicity.1 Pc2.Hydrophobicity.2 Pc2.Hydrophilicity.2 -#> 1.025766e-03 -3.088876e-04 -1.834385e-04 -#> Pc2.Hydrophobicity.3 Pc2.Hydrophilicity.3 Pc2.Hydrophobicity.4 -#> 1.174146e-03 7.400156e-04 -1.105715e-03 -#> Pc2.Hydrophilicity.4 Pc2.Hydrophobicity.5 Pc2.Hydrophilicity.5 -#> -4.493680e-04 1.766358e-03 1.471212e-03 -#> Pc2.Hydrophobicity.6 Pc2.Hydrophilicity.6 Pc2.Hydrophobicity.7 -#> -1.441572e-03 -4.913600e-03 -1.678053e-05 -#> Pc2.Hydrophilicity.7 Pc2.Hydrophobicity.8 Pc2.Hydrophilicity.8 -#> 7.312356e-04 -1.885399e-03 -1.928708e-03 -#> Pc2.Hydrophobicity.9 Pc2.Hydrophilicity.9 Pc2.Hydrophobicity.10 -#> -2.931177e-03 -1.555660e-03 2.916597e-03 -#> Pc2.Hydrophilicity.10 Pc2.Hydrophobicity.11 Pc2.Hydrophilicity.11 -#> 3.602591e-03 1.055082e-04 8.697920e-04 -#> Pc2.Hydrophobicity.12 Pc2.Hydrophilicity.12 Pc2.Hydrophobicity.13 -#> -9.276413e-04 -2.001384e-03 1.705044e-03 -#> Pc2.Hydrophilicity.13 Pc2.Hydrophobicity.14 Pc2.Hydrophilicity.14 -#> 4.364007e-03 7.883453e-04 -9.441693e-04 -#> Pc2.Hydrophobicity.15 Pc2.Hydrophilicity.15 Pc2.Hydrophobicity.16 -#> -3.133437e-04 -3.599332e-03 3.689079e-05 -#> Pc2.Hydrophilicity.16 Pc2.Hydrophobicity.17 Pc2.Hydrophilicity.17 -#> 2.483867e-03 4.832798e-04 2.465788e-03 -#> Pc2.Hydrophobicity.18 Pc2.Hydrophilicity.18 Pc2.Hydrophobicity.19 -#> -3.142728e-04 2.021961e-03 6.421283e-05 -#> Pc2.Hydrophilicity.19 Pc2.Hydrophobicity.20 Pc2.Hydrophilicity.20 -#> -8.896690e-04 -2.986886e-04 9.304039e-04 -#> Pc2.Hydrophobicity.21 Pc2.Hydrophilicity.21 Pc2.Hydrophobicity.22 -#> -6.777458e-04 1.646818e-03 3.193506e-03 -#> Pc2.Hydrophilicity.22 Pc2.Hydrophobicity.23 Pc2.Hydrophilicity.23 -#> 3.270656e-03 2.533569e-03 2.478252e-03 -#> Pc2.Hydrophobicity.24 Pc2.Hydrophilicity.24 Pc2.Hydrophobicity.25 -#> -2.489106e-03 -1.031008e-03 -3.992322e-03 -#> Pc2.Hydrophilicity.25 Pc2.Hydrophobicity.26 Pc2.Hydrophilicity.26 -#> -2.596060e-03 8.690771e-04 -1.221378e-03 -#> Pc2.Hydrophobicity.27 Pc2.Hydrophilicity.27 Pc2.Hydrophobicity.28 -#> 5.208649e-03 4.617400e-03 -1.088584e-03 -#> Pc2.Hydrophilicity.28 Pc2.Hydrophobicity.29 Pc2.Hydrophilicity.29 -#> -2.512263e-03 1.387641e-03 2.060890e-03 -#> Pc2.Hydrophobicity.30 Pc2.Hydrophilicity.30 -#> 3.177340e-04 1.451909e-03+# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtAPAAC(x) + myprops = data.frame(AccNo = c("MyProp1", "MyProp2", "MyProp3"), A = c(0.62, -0.5, 15), R = c(-2.53, 3, 101), N = c(-0.78, 0.2, 58), D = c(-0.9, 3, 59), @@ -290,201 +239,9 @@Examp props = c('Hydrophobicity', 'Hydrophilicity', 'CIDH920105', 'BHAR880101', 'CHAM820101', 'CHAM820102', - 'MyProp1', 'MyProp2', 'MyProp3'))
#> Pc1.A Pc1.R Pc1.N -#> 2.726537e+01 3.029486e+01 1.666217e+01 -#> Pc1.D Pc1.C Pc1.E -#> 2.196377e+01 2.878011e+01 2.044903e+01 -#> Pc1.Q Pc1.G Pc1.H -#> 2.044903e+01 3.483909e+01 1.287531e+01 -#> Pc1.I Pc1.L Pc1.K -#> 1.514743e+01 3.256697e+01 1.666217e+01 -#> Pc1.M Pc1.F Pc1.P -#> 5.301600e+00 1.363269e+01 2.272114e+01 -#> Pc1.S Pc1.T Pc1.W -#> 3.786857e+01 1.893429e+01 9.845828e+00 -#> Pc1.Y Pc1.V Pc2.Hydrophobicity.1 -#> 1.817691e+01 2.120640e+01 1.692861e-04 -#> Pc2.Hydrophilicity.1 Pc2.CIDH920105.1 Pc2.BHAR880101.1 -#> 7.906313e-04 3.089061e-03 1.997195e-03 -#> Pc2.CHAM820101.1 Pc2.CHAM820102.1 Pc2.MyProp1.1 -#> 1.525781e-03 2.118788e-03 1.692861e-04 -#> Pc2.MyProp2.1 Pc2.MyProp3.1 Pc2.Hydrophobicity.2 -#> 7.906313e-04 1.439530e-03 -2.380818e-04 -#> Pc2.Hydrophilicity.2 Pc2.CIDH920105.2 Pc2.BHAR880101.2 -#> -1.413892e-04 -6.083517e-04 1.166533e-03 -#> Pc2.CHAM820101.2 Pc2.CHAM820102.2 Pc2.MyProp1.2 -#> 1.928231e-03 -1.406107e-03 -2.380818e-04 -#> Pc2.MyProp2.2 Pc2.MyProp3.2 Pc2.Hydrophobicity.3 -#> -1.413892e-04 3.095179e-03 9.049982e-04 -#> Pc2.Hydrophilicity.3 Pc2.CIDH920105.3 Pc2.BHAR880101.3 -#> 5.703830e-04 -6.052530e-04 1.407593e-03 -#> Pc2.CHAM820101.3 Pc2.CHAM820102.3 Pc2.MyProp1.3 -#> 1.208629e-05 -3.818626e-03 9.049982e-04 -#> Pc2.MyProp2.3 Pc2.MyProp3.3 Pc2.Hydrophobicity.4 -#> 5.703830e-04 7.898860e-05 -8.522536e-04 -#> Pc2.Hydrophilicity.4 Pc2.CIDH920105.4 Pc2.BHAR880101.4 -#> -3.463601e-04 -9.747006e-04 -2.234010e-03 -#> Pc2.CHAM820101.4 Pc2.CHAM820102.4 Pc2.MyProp1.4 -#> 1.447898e-03 -3.222112e-03 -8.522536e-04 -#> Pc2.MyProp2.4 Pc2.MyProp3.4 Pc2.Hydrophobicity.5 -#> -3.463601e-04 1.759628e-03 1.361459e-03 -#> Pc2.Hydrophilicity.5 Pc2.CIDH920105.5 Pc2.BHAR880101.5 -#> 1.133968e-03 2.993837e-03 2.675103e-03 -#> Pc2.CHAM820101.5 Pc2.CHAM820102.5 Pc2.MyProp1.5 -#> 4.224830e-03 8.000519e-04 1.361459e-03 -#> Pc2.MyProp2.5 Pc2.MyProp3.5 Pc2.Hydrophobicity.6 -#> 1.133968e-03 2.824775e-03 -1.111123e-03 -#> Pc2.Hydrophilicity.6 Pc2.CIDH920105.6 Pc2.BHAR880101.6 -#> -3.787263e-03 -1.619698e-03 -3.377592e-03 -#> Pc2.CHAM820101.6 Pc2.CHAM820102.6 Pc2.MyProp1.6 -#> 3.047700e-03 5.464276e-04 -1.111123e-03 -#> Pc2.MyProp2.6 Pc2.MyProp3.6 Pc2.Hydrophobicity.7 -#> -3.787263e-03 4.399177e-03 -1.293396e-05 -#> Pc2.Hydrophilicity.7 Pc2.CIDH920105.7 Pc2.BHAR880101.7 -#> 5.636157e-04 -1.375419e-03 -9.471565e-04 -#> Pc2.CHAM820101.7 Pc2.CHAM820102.7 Pc2.MyProp1.7 -#> 2.510108e-03 -8.127858e-05 -1.293396e-05 -#> Pc2.MyProp2.7 Pc2.MyProp3.7 Pc2.Hydrophobicity.8 -#> 5.636157e-04 2.327124e-03 -1.453212e-03 -#> Pc2.Hydrophilicity.8 Pc2.CIDH920105.8 Pc2.BHAR880101.8 -#> -1.486593e-03 9.121515e-04 2.923706e-03 -#> Pc2.CHAM820101.8 Pc2.CHAM820102.8 Pc2.MyProp1.8 -#> 3.951525e-03 1.697524e-03 -1.453212e-03 -#> Pc2.MyProp2.8 Pc2.MyProp3.8 Pc2.Hydrophobicity.9 -#> -1.486593e-03 4.742073e-03 -2.259268e-03 -#> Pc2.Hydrophilicity.9 Pc2.CIDH920105.9 Pc2.BHAR880101.9 -#> -1.199058e-03 -1.997173e-04 1.563555e-05 -#> Pc2.CHAM820101.9 Pc2.CHAM820102.9 Pc2.MyProp1.9 -#> 3.657590e-03 -2.088309e-03 -2.259268e-03 -#> Pc2.MyProp2.9 Pc2.MyProp3.9 Pc2.Hydrophobicity.10 -#> -1.199058e-03 3.186717e-03 2.248030e-03 -#> Pc2.Hydrophilicity.10 Pc2.CIDH920105.10 Pc2.BHAR880101.10 -#> 2.776775e-03 1.979571e-03 4.562424e-03 -#> Pc2.CHAM820101.10 Pc2.CHAM820102.10 Pc2.MyProp1.10 -#> 3.953245e-04 1.488532e-03 2.248030e-03 -#> Pc2.MyProp2.10 Pc2.MyProp3.10 Pc2.Hydrophobicity.11 -#> 2.776775e-03 7.015885e-05 8.132275e-05 -#> Pc2.Hydrophilicity.11 Pc2.CIDH920105.11 Pc2.BHAR880101.11 -#> 6.704110e-04 3.111663e-03 1.930726e-03 -#> Pc2.CHAM820101.11 Pc2.CHAM820102.11 Pc2.MyProp1.11 -#> 2.920811e-03 -4.381601e-05 8.132275e-05 -#> Pc2.MyProp2.11 Pc2.MyProp3.11 Pc2.Hydrophobicity.12 -#> 6.704110e-04 1.943423e-03 -7.149996e-04 -#> Pc2.Hydrophilicity.12 Pc2.CIDH920105.12 Pc2.BHAR880101.12 -#> -1.542610e-03 2.052446e-04 7.637776e-04 -#> Pc2.CHAM820101.12 Pc2.CHAM820102.12 Pc2.MyProp1.12 -#> 2.629436e-03 1.082862e-03 -7.149996e-04 -#> Pc2.MyProp2.12 Pc2.MyProp3.12 Pc2.Hydrophobicity.13 -#> -1.542610e-03 3.152375e-03 1.314200e-03 -#> Pc2.Hydrophilicity.13 Pc2.CIDH920105.13 Pc2.BHAR880101.13 -#> 3.363653e-03 3.154151e-03 3.770682e-03 -#> Pc2.CHAM820101.13 Pc2.CHAM820102.13 Pc2.MyProp1.13 -#> 4.367833e-03 3.287165e-03 1.314200e-03 -#> Pc2.MyProp2.13 Pc2.MyProp3.13 Pc2.Hydrophobicity.14 -#> 3.363653e-03 4.548631e-03 6.076342e-04 -#> Pc2.Hydrophilicity.14 Pc2.CIDH920105.14 Pc2.BHAR880101.14 -#> -7.277389e-04 1.821700e-04 1.136616e-03 -#> Pc2.CHAM820101.14 Pc2.CHAM820102.14 Pc2.MyProp1.14 -#> 2.725934e-03 -2.422624e-03 6.076342e-04 -#> Pc2.MyProp2.14 Pc2.MyProp3.14 Pc2.Hydrophobicity.15 -#> -7.277389e-04 3.644842e-03 -2.415164e-04 -#> Pc2.Hydrophilicity.15 Pc2.CIDH920105.15 Pc2.BHAR880101.15 -#> -2.774263e-03 7.090685e-05 1.886016e-03 -#> Pc2.CHAM820101.15 Pc2.CHAM820102.15 Pc2.MyProp1.15 -#> 3.086345e-03 -8.290011e-04 -2.415164e-04 -#> Pc2.MyProp2.15 Pc2.MyProp3.15 Pc2.Hydrophobicity.16 -#> -2.774263e-03 3.455495e-03 2.843438e-05 -#> Pc2.Hydrophilicity.16 Pc2.CIDH920105.16 Pc2.BHAR880101.16 -#> 1.914495e-03 -5.799552e-05 2.209231e-03 -#> Pc2.CHAM820101.16 Pc2.CHAM820102.16 Pc2.MyProp1.16 -#> 9.447110e-04 -1.832162e-04 2.843438e-05 -#> Pc2.MyProp2.16 Pc2.MyProp3.16 Pc2.Hydrophobicity.17 -#> 1.914495e-03 1.706065e-03 3.724984e-04 -#> Pc2.Hydrophilicity.17 Pc2.CIDH920105.17 Pc2.BHAR880101.17 -#> 1.900560e-03 -4.512885e-04 6.174000e-04 -#> Pc2.CHAM820101.17 Pc2.CHAM820102.17 Pc2.MyProp1.17 -#> -1.942794e-04 5.385367e-04 3.724984e-04 -#> Pc2.MyProp2.17 Pc2.MyProp3.17 Pc2.Hydrophobicity.18 -#> 1.900560e-03 -2.383272e-04 -2.422325e-04 -#> Pc2.Hydrophilicity.18 Pc2.CIDH920105.18 Pc2.BHAR880101.18 -#> 1.558471e-03 2.694786e-03 -9.023092e-04 -#> Pc2.CHAM820101.18 Pc2.CHAM820102.18 Pc2.MyProp1.18 -#> 3.617169e-03 2.025085e-03 -2.422325e-04 -#> Pc2.MyProp2.18 Pc2.MyProp3.18 Pc2.Hydrophobicity.19 -#> 1.558471e-03 3.331545e-03 4.949343e-05 -#> Pc2.Hydrophilicity.19 Pc2.CIDH920105.19 Pc2.BHAR880101.19 -#> -6.857316e-04 1.267582e-03 -3.028707e-04 -#> Pc2.CHAM820101.19 Pc2.CHAM820102.19 Pc2.MyProp1.19 -#> 1.116845e-03 -9.942419e-04 4.949343e-05 -#> Pc2.MyProp2.19 Pc2.MyProp3.19 Pc2.Hydrophobicity.20 -#> -6.857316e-04 1.336517e-03 -2.302207e-04 -#> Pc2.Hydrophilicity.20 Pc2.CIDH920105.20 Pc2.BHAR880101.20 -#> 7.171290e-04 1.018011e-03 2.024248e-04 -#> Pc2.CHAM820101.20 Pc2.CHAM820102.20 Pc2.MyProp1.20 -#> 3.103507e-03 -4.292626e-04 -2.302207e-04 -#> Pc2.MyProp2.20 Pc2.MyProp3.20 Pc2.Hydrophobicity.21 -#> 7.171290e-04 2.234626e-03 -5.223873e-04 -#> Pc2.Hydrophilicity.21 Pc2.CIDH920105.21 Pc2.BHAR880101.21 -#> 1.269321e-03 2.767261e-03 6.379400e-04 -#> Pc2.CHAM820101.21 Pc2.CHAM820102.21 Pc2.MyProp1.21 -#> 2.719312e-03 -5.515094e-04 -5.223873e-04 -#> Pc2.MyProp2.21 Pc2.MyProp3.21 Pc2.Hydrophobicity.22 -#> 1.269321e-03 3.148752e-03 2.461464e-03 -#> Pc2.Hydrophilicity.22 Pc2.CIDH920105.22 Pc2.BHAR880101.22 -#> 2.520929e-03 4.365216e-03 4.823171e-03 -#> Pc2.CHAM820101.22 Pc2.CHAM820102.22 Pc2.MyProp1.22 -#> 6.004310e-03 -3.525639e-04 2.461464e-03 -#> Pc2.MyProp2.22 Pc2.MyProp3.22 Pc2.Hydrophobicity.23 -#> 2.520929e-03 5.044113e-03 1.952803e-03 -#> Pc2.Hydrophilicity.23 Pc2.CIDH920105.23 Pc2.BHAR880101.23 -#> 1.910167e-03 1.572223e-03 1.023679e-04 -#> Pc2.CHAM820101.23 Pc2.CHAM820102.23 Pc2.MyProp1.23 -#> 2.158838e-03 -1.900535e-03 1.952803e-03 -#> Pc2.MyProp2.23 Pc2.MyProp3.23 Pc2.Hydrophobicity.24 -#> 1.910167e-03 2.118122e-03 -1.918533e-03 -#> Pc2.Hydrophilicity.24 Pc2.CIDH920105.24 Pc2.BHAR880101.24 -#> -7.946720e-04 -1.023436e-03 4.326760e-04 -#> Pc2.CHAM820101.24 Pc2.CHAM820102.24 Pc2.MyProp1.24 -#> 8.041312e-04 -3.096339e-04 -1.918533e-03 -#> Pc2.MyProp2.24 Pc2.MyProp3.24 Pc2.Hydrophobicity.25 -#> -7.946720e-04 7.919708e-04 -3.077168e-03 -#> Pc2.Hydrophilicity.25 Pc2.CIDH920105.25 Pc2.BHAR880101.25 -#> -2.000970e-03 1.267741e-03 1.367532e-03 -#> Pc2.CHAM820101.25 Pc2.CHAM820102.25 Pc2.MyProp1.25 -#> 3.039638e-03 9.110689e-04 -3.077168e-03 -#> Pc2.MyProp2.25 Pc2.MyProp3.25 Pc2.Hydrophobicity.26 -#> -2.000970e-03 2.346114e-03 6.698600e-04 -#> Pc2.Hydrophilicity.26 Pc2.CIDH920105.26 Pc2.BHAR880101.26 -#> -9.414037e-04 -1.228932e-04 6.990684e-04 -#> Pc2.CHAM820101.26 Pc2.CHAM820102.26 Pc2.MyProp1.26 -#> 3.889658e-03 -3.211254e-05 6.698600e-04 -#> Pc2.MyProp2.26 Pc2.MyProp3.26 Pc2.Hydrophobicity.27 -#> -9.414037e-04 5.287878e-03 4.014679e-03 -#> Pc2.Hydrophilicity.27 Pc2.CIDH920105.27 Pc2.BHAR880101.27 -#> 3.558961e-03 2.958180e-03 3.952585e-03 -#> Pc2.CHAM820101.27 Pc2.CHAM820102.27 Pc2.MyProp1.27 -#> 3.050843e-03 3.261111e-04 4.014679e-03 -#> Pc2.MyProp2.27 Pc2.MyProp3.27 Pc2.Hydrophobicity.28 -#> 3.558961e-03 2.621260e-03 -8.390496e-04 -#> Pc2.Hydrophilicity.28 Pc2.CIDH920105.28 Pc2.BHAR880101.28 -#> -1.936381e-03 -1.067034e-03 2.741618e-05 -#> Pc2.CHAM820101.28 Pc2.CHAM820102.28 Pc2.MyProp1.28 -#> 2.754108e-03 -4.269171e-04 -8.390496e-04 -#> Pc2.MyProp2.28 Pc2.MyProp3.28 Pc2.Hydrophobicity.29 -#> -1.936381e-03 1.931571e-03 1.069554e-03 -#> Pc2.Hydrophilicity.29 Pc2.CIDH920105.29 Pc2.BHAR880101.29 -#> 1.588476e-03 1.768304e-03 2.975706e-03 -#> Pc2.CHAM820101.29 Pc2.CHAM820102.29 Pc2.MyProp1.29 -#> 7.609157e-04 1.224138e-03 1.069554e-03 -#> Pc2.MyProp2.29 Pc2.MyProp3.29 Pc2.Hydrophobicity.30 -#> 1.588476e-03 5.908359e-04 2.449004e-04 -#> Pc2.Hydrophilicity.30 Pc2.CIDH920105.30 Pc2.BHAR880101.30 -#> 1.119090e-03 7.795027e-04 1.672987e-03 -#> Pc2.CHAM820101.30 Pc2.CHAM820102.30 Pc2.MyProp1.30 -#> 3.002246e-03 3.108433e-03 2.449004e-04 -#> Pc2.MyProp2.30 Pc2.MyProp3.30 -#> 1.119090e-03 3.398358e-03-
+#> hydrophobicity.Group1 hydrophobicity.Group2 hydrophobicity.Group3 -#> 0.29715302 0.40569395 0.29715302 -#> normwaalsvolume.Group1 normwaalsvolume.Group2 normwaalsvolume.Group3 -#> 0.45195730 0.29715302 0.25088968 -#> polarity.Group1 polarity.Group2 polarity.Group3 -#> 0.33985765 0.33274021 0.32740214 -#> polarizability.Group1 polarizability.Group2 polarizability.Group3 -#> 0.33096085 0.41814947 0.25088968 -#> charge.Group1 charge.Group2 charge.Group3 -#> 0.11032028 0.79003559 0.09964413 -#> secondarystruct.Group1 secondarystruct.Group2 secondarystruct.Group3 -#> 0.38967972 0.29537367 0.31494662 -#> solventaccess.Group1 solventaccess.Group2 solventaccess.Group3 -#> 0.43060498 0.29715302 0.27224199
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtCTDC(x) +# }
+#> prop1.G1.residue0 prop1.G1.residue25 prop1.G1.residue50 prop1.G1.residue75 -#> 0.3558719 23.1316726 50.1779359 73.8434164 -#> prop1.G1.residue100 prop1.G2.residue0 prop1.G2.residue25 prop1.G2.residue50 -#> 99.8220641 0.5338078 27.4021352 47.3309609 -#> prop1.G2.residue75 prop1.G2.residue100 prop1.G3.residue0 prop1.G3.residue25 -#> 75.2669039 100.0000000 0.1779359 19.5729537 -#> prop1.G3.residue50 prop1.G3.residue75 prop1.G3.residue100 prop2.G1.residue0 -#> 51.7793594 75.6227758 99.6441281 0.3558719 -#> prop2.G1.residue25 prop2.G1.residue50 prop2.G1.residue75 prop2.G1.residue100 -#> 25.6227758 48.0427046 75.4448399 100.0000000 -#> prop2.G2.residue0 prop2.G2.residue25 prop2.G2.residue50 prop2.G2.residue75 -#> 1.4234875 23.3096085 54.4483986 76.3345196 -#> prop2.G2.residue100 prop2.G3.residue0 prop2.G3.residue25 prop2.G3.residue50 -#> 99.4661922 0.1779359 22.7758007 48.9323843 -#> prop2.G3.residue75 prop2.G3.residue100 prop3.G1.residue0 prop3.G1.residue25 -#> 69.5729537 99.8220641 0.1779359 20.9964413 -#> prop3.G1.residue50 prop3.G1.residue75 prop3.G1.residue100 prop3.G2.residue0 -#> 50.8896797 74.5551601 99.6441281 0.5338078 -#> prop3.G2.residue25 prop3.G2.residue50 prop3.G2.residue75 prop3.G2.residue100 -#> 26.5124555 46.2633452 75.4448399 100.0000000 -#> prop3.G3.residue0 prop3.G3.residue25 prop3.G3.residue50 prop3.G3.residue75 -#> 0.3558719 24.1992883 50.5338078 73.8434164 -#> prop3.G3.residue100 prop4.G1.residue0 prop4.G1.residue25 prop4.G1.residue50 -#> 99.8220641 0.3558719 26.5124555 48.3985765 -#> prop4.G1.residue75 prop4.G1.residue100 prop4.G2.residue0 prop4.G2.residue25 -#> 76.1565836 99.2882562 1.4234875 21.5302491 -#> prop4.G2.residue50 prop4.G2.residue75 prop4.G2.residue100 prop4.G3.residue0 -#> 51.4234875 75.8007117 100.0000000 0.1779359 -#> prop4.G3.residue25 prop4.G3.residue50 prop4.G3.residue75 prop4.G3.residue100 -#> 22.7758007 48.9323843 69.5729537 99.8220641 -#> prop5.G1.residue0 prop5.G1.residue25 prop5.G1.residue50 prop5.G1.residue75 -#> 0.8896797 20.8185053 48.9323843 69.5729537 -#> prop5.G1.residue100 prop5.G2.residue0 prop5.G2.residue25 prop5.G2.residue50 -#> 99.8220641 0.1779359 24.9110320 49.1103203 -#> prop5.G2.residue75 prop5.G2.residue100 prop5.G3.residue0 prop5.G3.residue25 -#> 75.2669039 100.0000000 0.3558719 26.1565836 -#> prop5.G3.residue50 prop5.G3.residue75 prop5.G3.residue100 prop6.G1.residue0 -#> 64.2348754 77.4021352 99.2882562 0.1779359 -#> prop6.G1.residue25 prop6.G1.residue50 prop6.G1.residue75 prop6.G1.residue100 -#> 22.9537367 50.8896797 74.3772242 99.8220641 -#> prop6.G2.residue0 prop6.G2.residue25 prop6.G2.residue50 prop6.G2.residue75 -#> 1.6014235 21.5302491 49.2882562 70.8185053 -#> prop6.G2.residue100 prop6.G3.residue0 prop6.G3.residue25 prop6.G3.residue50 -#> 98.9323843 0.3558719 29.0035587 48.2206406 -#> prop6.G3.residue75 prop6.G3.residue100 prop7.G1.residue0 prop7.G1.residue25 -#> 77.4021352 100.0000000 0.5338078 23.4875445 -#> prop7.G1.residue50 prop7.G1.residue75 prop7.G1.residue100 prop7.G2.residue0 -#> 50.0000000 74.5551601 98.9323843 0.3558719 -#> prop7.G2.residue25 prop7.G2.residue50 prop7.G2.residue75 prop7.G2.residue100 -#> 23.1316726 50.1779359 73.8434164 99.8220641 -#> prop7.G3.residue0 prop7.G3.residue25 prop7.G3.residue50 prop7.G3.residue75 -#> 0.1779359 27.2241993 48.0427046 75.4448399 -#> prop7.G3.residue100 -#> 100.0000000
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtCTDD(x) +# }
+#> prop1.Tr1221 prop1.Tr1331 prop1.Tr2332 prop2.Tr1221 prop2.Tr1331 prop2.Tr2332 -#> 0.27094474 0.16042781 0.23351159 0.26737968 0.22638146 0.17112299 -#> prop3.Tr1221 prop3.Tr1331 prop3.Tr2332 prop4.Tr1221 prop4.Tr1331 prop4.Tr2332 -#> 0.21033868 0.20499109 0.23707665 0.27272727 0.15151515 0.24598930 -#> prop5.Tr1221 prop5.Tr1331 prop5.Tr2332 prop6.Tr1221 prop6.Tr1331 prop6.Tr2332 -#> 0.18181818 0.02139037 0.15686275 0.21925134 0.22816399 0.15864528 -#> prop7.Tr1221 prop7.Tr1331 prop7.Tr2332 -#> 0.25133690 0.21568627 0.18003565
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtCTDT(x) +# }
+#> VS111 VS211 VS311 VS411 VS511 VS611 VS711 VS121 VS221 VS321 VS421 VS521 VS621 -#> 0.1 0.3 0.6 0.2 0.4 0.0 0.3 1.0 0.6 0.5 0.0 0.2 0.3 -#> VS721 VS131 VS231 VS331 VS431 VS531 VS631 VS731 VS141 VS241 VS341 VS441 VS541 -#> 0.0 0.2 0.4 0.5 0.2 0.3 0.3 0.1 0.3 0.3 0.2 0.2 0.0 -#> VS641 VS741 VS151 VS251 VS351 VS451 VS551 VS651 VS751 VS161 VS261 VS361 VS461 -#> 0.1 0.2 0.2 0.2 0.5 0.1 0.2 0.0 0.0 0.1 0.4 0.2 0.3 -#> VS561 VS661 VS761 VS171 VS271 VS371 VS471 VS571 VS671 VS771 VS112 VS212 VS312 -#> 0.2 0.0 0.1 0.1 0.3 0.1 0.0 0.1 0.0 0.1 0.8 0.4 0.4 -#> VS412 VS512 VS612 VS712 VS122 VS222 VS322 VS422 VS522 VS622 VS722 VS132 VS232 -#> 0.6 0.1 0.5 0.2 0.8 0.5 0.2 0.3 0.2 0.0 0.2 0.1 0.3 -#> VS332 VS432 VS532 VS632 VS732 VS142 VS242 VS342 VS442 VS542 VS642 VS742 VS152 -#> 0.3 0.4 0.2 0.0 0.1 0.1 0.3 0.3 0.3 0.2 0.1 0.1 0.3 -#> VS252 VS352 VS452 VS552 VS652 VS752 VS162 VS262 VS362 VS462 VS562 VS662 VS762 -#> 0.3 0.2 0.2 0.2 0.3 0.0 0.2 0.0 0.3 0.2 0.1 0.0 0.2 -#> VS172 VS272 VS372 VS472 VS572 VS672 VS772 VS113 VS213 VS313 VS413 VS513 VS613 -#> 0.2 0.0 0.1 0.2 0.1 0.0 0.0 0.3 0.2 0.3 0.1 0.5 0.1 -#> VS713 VS123 VS223 VS323 VS423 VS523 VS623 VS723 VS133 VS233 VS333 VS433 VS533 -#> 0.0 0.4 0.4 0.5 0.2 0.3 0.1 0.0 0.2 0.5 0.1 0.4 0.4 -#> VS633 VS733 VS143 VS243 VS343 VS443 VS543 VS643 VS743 VS153 VS253 VS353 VS453 -#> 0.3 0.3 0.1 0.0 0.4 0.5 0.1 0.3 0.2 0.6 0.2 0.1 0.1 -#> VS553 VS653 VS753 VS163 VS263 VS363 VS463 VS563 VS663 VS763 VS173 VS273 VS373 -#> 0.1 0.2 0.0 0.4 0.1 0.2 0.2 0.1 0.1 0.0 0.1 0.1 0.3 -#> VS473 VS573 VS673 VS773 VS114 VS214 VS314 VS414 VS514 VS614 VS714 VS124 VS224 -#> 0.1 0.1 0.2 0.0 0.1 0.4 0.2 0.1 0.1 0.2 0.2 0.1 0.4 -#> VS324 VS424 VS524 VS624 VS724 VS134 VS234 VS334 VS434 VS534 VS634 VS734 VS144 -#> 0.0 0.3 0.2 0.2 0.3 0.4 0.4 0.3 0.1 0.2 0.0 0.1 0.2 -#> VS244 VS344 VS444 VS544 VS644 VS744 VS154 VS254 VS354 VS454 VS554 VS654 VS754 -#> 0.3 0.3 0.4 0.1 0.0 0.1 0.3 0.2 0.0 0.0 0.0 0.0 0.2 -#> VS164 VS264 VS364 VS464 VS564 VS664 VS764 VS174 VS274 VS374 VS474 VS574 VS674 -#> 0.0 0.2 0.2 0.0 0.1 0.2 0.0 0.2 0.0 0.3 0.3 0.0 0.0 -#> VS774 VS115 VS215 VS315 VS415 VS515 VS615 VS715 VS125 VS225 VS325 VS425 VS525 -#> 0.0 0.4 0.5 0.3 0.2 0.0 0.2 0.0 0.5 0.0 0.0 0.4 0.3 -#> VS625 VS725 VS135 VS235 VS335 VS435 VS535 VS635 VS735 VS145 VS245 VS345 VS445 -#> 0.1 0.0 0.2 0.0 0.5 0.1 0.0 0.3 0.0 0.3 0.1 0.1 0.0 -#> VS545 VS645 VS745 VS155 VS255 VS355 VS455 VS555 VS655 VS755 VS165 VS265 VS365 -#> 0.2 0.1 0.0 0.1 0.1 0.1 0.2 0.0 0.0 0.0 0.2 0.1 0.1 -#> VS465 VS565 VS665 VS765 VS175 VS275 VS375 VS475 VS575 VS675 VS775 VS116 VS216 -#> 0.1 0.0 0.1 0.0 0.0 0.1 0.2 0.0 0.0 0.0 0.0 0.2 0.4 -#> VS316 VS416 VS516 VS616 VS716 VS126 VS226 VS326 VS426 VS526 VS626 VS726 VS136 -#> 0.1 0.1 0.1 0.2 0.0 0.0 0.1 0.1 0.2 0.2 0.2 0.1 0.1 -#> VS236 VS336 VS436 VS536 VS636 VS736 VS146 VS246 VS346 VS446 VS546 VS646 VS746 -#> 0.2 0.3 0.2 0.1 0.0 0.3 0.1 0.3 0.2 0.0 0.1 0.1 0.0 -#> VS156 VS256 VS356 VS456 VS556 VS656 VS756 VS166 VS266 VS366 VS466 VS566 VS666 -#> 0.0 0.2 0.0 0.2 0.0 0.1 0.1 0.1 0.1 0.1 0.0 0.1 0.2 -#> VS766 VS176 VS276 VS376 VS476 VS576 VS676 VS776 VS117 VS217 VS317 VS417 VS517 -#> 0.0 0.0 0.0 0.1 0.0 0.0 0.1 0.1 0.0 0.4 0.1 0.0 0.0 -#> VS617 VS717 VS127 VS227 VS327 VS427 VS527 VS627 VS727 VS137 VS237 VS337 VS437 -#> 0.1 0.0 0.2 0.2 0.1 0.0 0.0 0.1 0.0 0.3 0.1 0.2 0.2 -#> VS537 VS637 VS737 VS147 VS247 VS347 VS447 VS547 VS647 VS747 VS157 VS257 VS357 -#> 0.1 0.2 0.0 0.2 0.2 0.0 0.0 0.0 0.0 0.2 0.1 0.1 0.2 -#> VS457 VS557 VS657 VS757 VS167 VS267 VS367 VS467 VS567 VS667 VS767 VS177 VS277 -#> 0.0 0.0 0.0 0.0 0.1 0.0 0.2 0.0 0.0 0.0 0.0 0.0 0.1 -#> VS377 VS477 VS577 VS677 VS777 -#> 0.0 0.0 0.1 0.0 0.0
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtCTriad(x) +# }
+#> AA RA NA DA CA EA -#> 0.003565062 0.003565062 0.000000000 0.007130125 0.003565062 0.003565062 -#> QA GA HA IA LA KA -#> 0.007130125 0.007130125 0.001782531 0.003565062 0.001782531 0.001782531 -#> MA FA PA SA TA WA -#> 0.000000000 0.005347594 0.003565062 0.007130125 0.003565062 0.000000000 -#> YA VA AR RR NR DR -#> 0.000000000 0.000000000 0.003565062 0.007130125 0.005347594 0.001782531 -#> CR ER QR GR HR IR -#> 0.005347594 0.005347594 0.000000000 0.007130125 0.001782531 0.003565062 -#> LR KR MR FR PR SR -#> 0.005347594 0.001782531 0.001782531 0.003565062 0.001782531 0.003565062 -#> TR WR YR VR AN RN -#> 0.003565062 0.000000000 0.005347594 0.003565062 0.001782531 0.003565062 -#> NN DN CN EN QN GN -#> 0.000000000 0.005347594 0.001782531 0.000000000 0.001782531 0.005347594 -#> HN IN LN KN MN FN -#> 0.003565062 0.000000000 0.003565062 0.001782531 0.000000000 0.001782531 -#> PN SN TN WN YN VN -#> 0.000000000 0.001782531 0.003565062 0.003565062 0.000000000 0.000000000 -#> AD RD ND DD CD ED -#> 0.003565062 0.005347594 0.003565062 0.003565062 0.001782531 0.001782531 -#> QD GD HD ID LD KD -#> 0.000000000 0.005347594 0.001782531 0.001782531 0.001782531 0.001782531 -#> MD FD PD SD TD WD -#> 0.001782531 0.001782531 0.007130125 0.005347594 0.001782531 0.000000000 -#> YD VD AC RC NC DC -#> 0.001782531 0.000000000 0.003565062 0.005347594 0.000000000 0.001782531 -#> CC EC QC GC HC IC -#> 0.003565062 0.003565062 0.003565062 0.001782531 0.001782531 0.001782531 -#> LC KC MC FC PC SC -#> 0.007130125 0.001782531 0.000000000 0.001782531 0.000000000 0.007130125 -#> TC WC YC VC AE RE -#> 0.005347594 0.005347594 0.007130125 0.005347594 0.003565062 0.000000000 -#> NE DE CE EE QE GE -#> 0.000000000 0.001782531 0.003565062 0.003565062 0.005347594 0.003565062 -#> HE IE LE KE ME FE -#> 0.001782531 0.000000000 0.000000000 0.003565062 0.000000000 0.001782531 -#> PE SE TE WE YE VE -#> 0.001782531 0.007130125 0.003565062 0.001782531 0.001782531 0.003565062 -#> AQ RQ NQ DQ CQ EQ -#> 0.008912656 0.001782531 0.000000000 0.001782531 0.005347594 0.001782531 -#> QQ GQ HQ IQ LQ KQ -#> 0.003565062 0.001782531 0.001782531 0.000000000 0.003565062 0.000000000 -#> MQ FQ PQ SQ TQ WQ -#> 0.000000000 0.001782531 0.003565062 0.005347594 0.001782531 0.001782531 -#> YQ VQ AG RG NG DG -#> 0.003565062 0.000000000 0.005347594 0.007130125 0.003565062 0.003565062 -#> CG EG QG GG HG IG -#> 0.007130125 0.003565062 0.003565062 0.008912656 0.000000000 0.001782531 -#> LG KG MG FG PG SG -#> 0.010695187 0.001782531 0.000000000 0.001782531 0.005347594 0.012477718 -#> TG WG YG VG AH RH -#> 0.000000000 0.001782531 0.001782531 0.001782531 0.003565062 0.000000000 -#> NH DH CH EH QH GH -#> 0.001782531 0.000000000 0.003565062 0.000000000 0.003565062 0.000000000 -#> HH IH LH KH MH FH -#> 0.001782531 0.001782531 0.001782531 0.005347594 0.000000000 0.000000000 -#> PH SH TH WH YH VH -#> 0.001782531 0.001782531 0.001782531 0.000000000 0.000000000 0.001782531 -#> AI RI NI DI CI EI -#> 0.003565062 0.001782531 0.000000000 0.003565062 0.000000000 0.003565062 -#> QI GI HI II LI KI -#> 0.000000000 0.005347594 0.000000000 0.001782531 0.003565062 0.000000000 -#> MI FI PI SI TI WI -#> 0.003565062 0.000000000 0.000000000 0.000000000 0.000000000 0.003565062 -#> YI VI AL RL NL DL -#> 0.001782531 0.003565062 0.008912656 0.007130125 0.001782531 0.001782531 -#> CL EL QL GL HL IL -#> 0.005347594 0.001782531 0.003565062 0.010695187 0.003565062 0.007130125 -#> LL KL ML FL PL SL -#> 0.007130125 0.000000000 0.001782531 0.001782531 0.001782531 0.001782531 -#> TL WL YL VL AK RK -#> 0.001782531 0.001782531 0.001782531 0.005347594 0.003565062 0.000000000 -#> NK DK CK EK QK GK -#> 0.000000000 0.000000000 0.000000000 0.003565062 0.005347594 0.008912656 -#> HK IK LK KK MK FK -#> 0.001782531 0.001782531 0.005347594 0.000000000 0.001782531 0.001782531 -#> PK SK TK WK YK VK -#> 0.000000000 0.001782531 0.001782531 0.000000000 0.000000000 0.001782531 -#> AM RM NM DM CM EM -#> 0.001782531 0.001782531 0.003565062 0.000000000 0.000000000 0.000000000 -#> QM GM HM IM LM KM -#> 0.001782531 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MM FM PM SM TM WM -#> 0.000000000 0.000000000 0.000000000 0.001782531 0.000000000 0.000000000 -#> YM VM AF RF NF DF -#> 0.000000000 0.000000000 0.000000000 0.005347594 0.000000000 0.001782531 -#> CF EF QF GF HF IF -#> 0.003565062 0.003565062 0.001782531 0.001782531 0.000000000 0.001782531 -#> LF KF MF FF PF SF -#> 0.001782531 0.001782531 0.000000000 0.000000000 0.001782531 0.000000000 -#> TF WF YF VF AP RP -#> 0.000000000 0.000000000 0.003565062 0.003565062 0.000000000 0.005347594 -#> NP DP CP EP QP GP -#> 0.005347594 0.000000000 0.001782531 0.001782531 0.001782531 0.003565062 -#> HP IP LP KP MP FP -#> 0.001782531 0.000000000 0.005347594 0.005347594 0.000000000 0.001782531 -#> PP SP TP WP YP VP -#> 0.003565062 0.005347594 0.001782531 0.000000000 0.001782531 0.007130125 -#> AS RS NS DS CS ES -#> 0.003565062 0.007130125 0.007130125 0.005347594 0.007130125 0.005347594 -#> QS GS HS IS LS KS -#> 0.001782531 0.001782531 0.003565062 0.005347594 0.005347594 0.003565062 -#> MS FS PS SS TS WS -#> 0.000000000 0.001782531 0.007130125 0.010695187 0.001782531 0.001782531 -#> YS VS AT RT NT DT -#> 0.007130125 0.001782531 0.001782531 0.005347594 0.000000000 0.005347594 -#> CT ET QT GT HT IT -#> 0.003565062 0.000000000 0.000000000 0.005347594 0.000000000 0.000000000 -#> LT KT MT FT PT ST -#> 0.005347594 0.001782531 0.001782531 0.000000000 0.000000000 0.005347594 -#> TT WT YT VT AW RW -#> 0.000000000 0.001782531 0.003565062 0.003565062 0.000000000 0.000000000 -#> NW DW CW EW QW GW -#> 0.001782531 0.003565062 0.003565062 0.000000000 0.000000000 0.000000000 -#> HW IW LW KW MW FW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PW SW TW WW YW VW -#> 0.007130125 0.003565062 0.003565062 0.000000000 0.000000000 0.000000000 -#> AY RY NY DY CY EY -#> 0.001782531 0.000000000 0.005347594 0.000000000 0.005347594 0.003565062 -#> QY GY HY IY LY KY -#> 0.001782531 0.001782531 0.000000000 0.001782531 0.003565062 0.003565062 -#> MY FY PY SY TY WY -#> 0.000000000 0.001782531 0.001782531 0.003565062 0.003565062 0.000000000 -#> YY VY AV RV NV DV -#> 0.000000000 0.003565062 0.001782531 0.003565062 0.000000000 0.003565062 -#> CV EV QV GV HV IV -#> 0.001782531 0.001782531 0.001782531 0.001782531 0.003565062 0.001782531 -#> LV KV MV FV PV SV -#> 0.003565062 0.003565062 0.000000000 0.003565062 0.003565062 0.003565062 -#> TV WV YV VV -#> 0.005347594 0.000000000 0.001782531 0.003565062-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtDC(x) + +# }
+ 'MyProp1', 'MyProp2', 'MyProp3')) + +# }#> CIDH920105.lag1 CIDH920105.lag2 CIDH920105.lag3 CIDH920105.lag4 -#> 0.9361830 1.0442920 1.0452843 1.0563467 -#> CIDH920105.lag5 CIDH920105.lag6 CIDH920105.lag7 CIDH920105.lag8 -#> 0.9406031 1.0765517 1.0675786 0.9991363 -#> CIDH920105.lag9 CIDH920105.lag10 CIDH920105.lag11 CIDH920105.lag12 -#> 1.0316555 0.9684585 0.9353130 1.0201990 -#> CIDH920105.lag13 CIDH920105.lag14 CIDH920105.lag15 CIDH920105.lag16 -#> 0.9340933 1.0207373 1.0251486 1.0290464 -#> CIDH920105.lag17 CIDH920105.lag18 CIDH920105.lag19 CIDH920105.lag20 -#> 1.0414375 0.9494403 0.9905987 0.9987183 -#> CIDH920105.lag21 CIDH920105.lag22 CIDH920105.lag23 CIDH920105.lag24 -#> 0.9472542 0.9010009 0.9828848 1.0574098 -#> CIDH920105.lag25 CIDH920105.lag26 CIDH920105.lag27 CIDH920105.lag28 -#> 0.9897955 1.0290018 0.9400066 1.0584150 -#> CIDH920105.lag29 CIDH920105.lag30 BHAR880101.lag1 BHAR880101.lag2 -#> 0.9762904 1.0029734 0.9818711 1.0051730 -#> BHAR880101.lag3 BHAR880101.lag4 BHAR880101.lag5 BHAR880101.lag6 -#> 0.9967069 1.1012905 0.9595859 1.1337056 -#> BHAR880101.lag7 BHAR880101.lag8 BHAR880101.lag9 BHAR880101.lag10 -#> 1.0628740 0.9497400 1.0338201 0.9023549 -#> BHAR880101.lag11 BHAR880101.lag12 BHAR880101.lag13 BHAR880101.lag14 -#> 0.9802386 1.0151581 0.9292786 1.0066693 -#> BHAR880101.lag15 BHAR880101.lag16 BHAR880101.lag17 BHAR880101.lag18 -#> 0.9856150 0.9759971 1.0232794 1.0687209 -#> BHAR880101.lag19 BHAR880101.lag20 BHAR880101.lag21 BHAR880101.lag22 -#> 1.0491804 1.0351528 1.0232000 0.9016895 -#> BHAR880101.lag23 BHAR880101.lag24 BHAR880101.lag25 BHAR880101.lag26 -#> 1.0391900 1.0301878 1.0021211 1.0222207 -#> BHAR880101.lag27 BHAR880101.lag28 BHAR880101.lag29 BHAR880101.lag30 -#> 0.9260382 1.0403725 0.9530778 0.9884374 -#> CHAM820101.lag1 CHAM820101.lag2 CHAM820101.lag3 CHAM820101.lag4 -#> 1.0133839 1.0022438 1.0551890 1.0169637 -#> CHAM820101.lag5 CHAM820101.lag6 CHAM820101.lag7 CHAM820101.lag8 -#> 0.9413192 0.9730229 0.9865679 0.9428985 -#> CHAM820101.lag9 CHAM820101.lag10 CHAM820101.lag11 CHAM820101.lag12 -#> 0.9521705 1.0440834 0.9744226 0.9842079 -#> CHAM820101.lag13 CHAM820101.lag14 CHAM820101.lag15 CHAM820101.lag16 -#> 0.9375430 0.9847534 0.9762810 1.0337143 -#> CHAM820101.lag17 CHAM820101.lag18 CHAM820101.lag19 CHAM820101.lag20 -#> 1.0637944 0.9600194 1.0264610 0.9730978 -#> CHAM820101.lag21 CHAM820101.lag22 CHAM820101.lag23 CHAM820101.lag24 -#> 0.9841629 0.8944897 1.0012565 1.0407044 -#> CHAM820101.lag25 CHAM820101.lag26 CHAM820101.lag27 CHAM820101.lag28 -#> 0.9774393 0.9556452 0.9771782 0.9855390 -#> CHAM820101.lag29 CHAM820101.lag30 CHAM820102.lag1 CHAM820102.lag2 -#> 1.0378770 0.9705165 0.9503346 1.0343446 -#> CHAM820102.lag3 CHAM820102.lag4 CHAM820102.lag5 CHAM820102.lag6 -#> 1.0930293 1.0805000 0.9861535 0.9921047 -#> CHAM820102.lag7 CHAM820102.lag8 CHAM820102.lag9 CHAM820102.lag10 -#> 1.0083331 0.9676778 1.0545499 0.9671392 -#> CHAM820102.lag11 CHAM820102.lag12 CHAM820102.lag13 CHAM820102.lag14 -#> 1.0000784 0.9749532 0.9242556 1.0615438 -#> CHAM820102.lag15 CHAM820102.lag16 CHAM820102.lag17 CHAM820102.lag18 -#> 1.0210459 1.0068944 0.9859525 0.9524320 -#> CHAM820102.lag19 CHAM820102.lag20 CHAM820102.lag21 CHAM820102.lag22 -#> 1.0254189 1.0110984 1.0153212 1.0091916 -#> CHAM820102.lag23 CHAM820102.lag24 CHAM820102.lag25 CHAM820102.lag26 -#> 1.0471259 1.0112268 0.9833002 1.0031331 -#> CHAM820102.lag27 CHAM820102.lag28 CHAM820102.lag29 CHAM820102.lag30 -#> 0.9958332 1.0151695 0.9763861 0.9332919 -#> CHOC760101.lag1 CHOC760101.lag2 CHOC760101.lag3 CHOC760101.lag4 -#> 1.0150406 0.9729159 1.0498232 0.9944486 -#> CHOC760101.lag5 CHOC760101.lag6 CHOC760101.lag7 CHOC760101.lag8 -#> 0.9503834 0.9408494 0.9576772 0.9247629 -#> CHOC760101.lag9 CHOC760101.lag10 CHOC760101.lag11 CHOC760101.lag12 -#> 0.9614165 1.0452973 1.0171362 0.9890922 -#> CHOC760101.lag13 CHOC760101.lag14 CHOC760101.lag15 CHOC760101.lag16 -#> 0.9510173 0.9532281 0.9770492 1.0067054 -#> CHOC760101.lag17 CHOC760101.lag18 CHOC760101.lag19 CHOC760101.lag20 -#> 1.0677338 0.9598050 1.0069556 1.0038437 -#> CHOC760101.lag21 CHOC760101.lag22 CHOC760101.lag23 CHOC760101.lag24 -#> 0.9524803 0.9014090 0.9852450 1.0379942 -#> CHOC760101.lag25 CHOC760101.lag26 CHOC760101.lag27 CHOC760101.lag28 -#> 1.0006621 0.9339269 0.9963756 1.0052963 -#> CHOC760101.lag29 CHOC760101.lag30 BIGC670101.lag1 BIGC670101.lag2 -#> 1.0413666 0.9467525 1.0059350 0.9929376 -#> BIGC670101.lag3 BIGC670101.lag4 BIGC670101.lag5 BIGC670101.lag6 -#> 1.0731913 1.0077837 0.9192554 0.9672734 -#> BIGC670101.lag7 BIGC670101.lag8 BIGC670101.lag9 BIGC670101.lag10 -#> 0.9461109 0.9529949 0.9730305 1.0427910 -#> BIGC670101.lag11 BIGC670101.lag12 BIGC670101.lag13 BIGC670101.lag14 -#> 1.0039312 0.9984156 0.9450803 0.9733642 -#> BIGC670101.lag15 BIGC670101.lag16 BIGC670101.lag17 BIGC670101.lag18 -#> 0.9915806 1.0137285 1.0702942 0.9415800 -#> BIGC670101.lag19 BIGC670101.lag20 BIGC670101.lag21 BIGC670101.lag22 -#> 1.0139971 0.9625814 0.9565350 0.8898701 -#> BIGC670101.lag23 BIGC670101.lag24 BIGC670101.lag25 BIGC670101.lag26 -#> 0.9905643 1.0442658 0.9891278 0.9570413 -#> BIGC670101.lag27 BIGC670101.lag28 BIGC670101.lag29 BIGC670101.lag30 -#> 0.9987817 1.0008018 1.0376577 0.9536494 -#> CHAM810101.lag1 CHAM810101.lag2 CHAM810101.lag3 CHAM810101.lag4 -#> 0.9927308 0.9615010 1.0668733 1.0353024 -#> CHAM810101.lag5 CHAM810101.lag6 CHAM810101.lag7 CHAM810101.lag8 -#> 0.9916586 0.9749523 0.9871645 0.9444802 -#> CHAM810101.lag9 CHAM810101.lag10 CHAM810101.lag11 CHAM810101.lag12 -#> 1.0291907 1.0194290 1.0607408 0.9999449 -#> CHAM810101.lag13 CHAM810101.lag14 CHAM810101.lag15 CHAM810101.lag16 -#> 0.9931695 0.9297656 0.9611833 0.9814565 -#> CHAM810101.lag17 CHAM810101.lag18 CHAM810101.lag19 CHAM810101.lag20 -#> 1.0321136 0.9892586 1.0563039 1.0206550 -#> CHAM810101.lag21 CHAM810101.lag22 CHAM810101.lag23 CHAM810101.lag24 -#> 0.9041110 0.9103649 0.9775755 1.0068787 -#> CHAM810101.lag25 CHAM810101.lag26 CHAM810101.lag27 CHAM810101.lag28 -#> 1.0079916 0.9596887 1.0191264 1.0140882 -#> CHAM810101.lag29 CHAM810101.lag30 DAYM780201.lag1 DAYM780201.lag2 -#> 0.9151374 0.9253788 0.9646010 1.0522299 -#> DAYM780201.lag3 DAYM780201.lag4 DAYM780201.lag5 DAYM780201.lag6 -#> 1.0335338 1.1041881 0.9693172 1.0428607 -#> DAYM780201.lag7 DAYM780201.lag8 DAYM780201.lag9 DAYM780201.lag10 -#> 1.1097225 0.9169442 0.9054205 0.9649199 -#> DAYM780201.lag11 DAYM780201.lag12 DAYM780201.lag13 DAYM780201.lag14 -#> 1.0263117 1.0189425 0.9578808 1.0286703 -#> DAYM780201.lag15 DAYM780201.lag16 DAYM780201.lag17 DAYM780201.lag18 -#> 1.0104818 1.0764483 0.9954050 0.9180787 -#> DAYM780201.lag19 DAYM780201.lag20 DAYM780201.lag21 DAYM780201.lag22 -#> 0.9481601 1.0128404 0.9719377 0.9898303 -#> DAYM780201.lag23 DAYM780201.lag24 DAYM780201.lag25 DAYM780201.lag26 -#> 0.9977120 0.9509454 1.0878960 1.0429411 -#> DAYM780201.lag27 DAYM780201.lag28 DAYM780201.lag29 DAYM780201.lag30 -#> 0.9938437 0.9506562 0.9532393 1.0463685+# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtGeary(x) + myprops = data.frame(AccNo = c("MyProp1", "MyProp2", "MyProp3"), A = c(0.62, -0.5, 15), R = c(-2.53, 3, 101), N = c(-0.78, 0.2, 58), D = c(-0.9, 3, 59), @@ -351,113 +234,9 @@Examp extractProtGeary(x, customprops = myprops, props = c('CIDH920105', 'BHAR880101', 'CHAM820101', 'CHAM820102', - 'MyProp1', 'MyProp2', 'MyProp3'))
#> CIDH920105.lag1 CIDH920105.lag2 CIDH920105.lag3 CIDH920105.lag4 -#> 0.9361830 1.0442920 1.0452843 1.0563467 -#> CIDH920105.lag5 CIDH920105.lag6 CIDH920105.lag7 CIDH920105.lag8 -#> 0.9406031 1.0765517 1.0675786 0.9991363 -#> CIDH920105.lag9 CIDH920105.lag10 CIDH920105.lag11 CIDH920105.lag12 -#> 1.0316555 0.9684585 0.9353130 1.0201990 -#> CIDH920105.lag13 CIDH920105.lag14 CIDH920105.lag15 CIDH920105.lag16 -#> 0.9340933 1.0207373 1.0251486 1.0290464 -#> CIDH920105.lag17 CIDH920105.lag18 CIDH920105.lag19 CIDH920105.lag20 -#> 1.0414375 0.9494403 0.9905987 0.9987183 -#> CIDH920105.lag21 CIDH920105.lag22 CIDH920105.lag23 CIDH920105.lag24 -#> 0.9472542 0.9010009 0.9828848 1.0574098 -#> CIDH920105.lag25 CIDH920105.lag26 CIDH920105.lag27 CIDH920105.lag28 -#> 0.9897955 1.0290018 0.9400066 1.0584150 -#> CIDH920105.lag29 CIDH920105.lag30 BHAR880101.lag1 BHAR880101.lag2 -#> 0.9762904 1.0029734 0.9818711 1.0051730 -#> BHAR880101.lag3 BHAR880101.lag4 BHAR880101.lag5 BHAR880101.lag6 -#> 0.9967069 1.1012905 0.9595859 1.1337056 -#> BHAR880101.lag7 BHAR880101.lag8 BHAR880101.lag9 BHAR880101.lag10 -#> 1.0628740 0.9497400 1.0338201 0.9023549 -#> BHAR880101.lag11 BHAR880101.lag12 BHAR880101.lag13 BHAR880101.lag14 -#> 0.9802386 1.0151581 0.9292786 1.0066693 -#> BHAR880101.lag15 BHAR880101.lag16 BHAR880101.lag17 BHAR880101.lag18 -#> 0.9856150 0.9759971 1.0232794 1.0687209 -#> BHAR880101.lag19 BHAR880101.lag20 BHAR880101.lag21 BHAR880101.lag22 -#> 1.0491804 1.0351528 1.0232000 0.9016895 -#> BHAR880101.lag23 BHAR880101.lag24 BHAR880101.lag25 BHAR880101.lag26 -#> 1.0391900 1.0301878 1.0021211 1.0222207 -#> BHAR880101.lag27 BHAR880101.lag28 BHAR880101.lag29 BHAR880101.lag30 -#> 0.9260382 1.0403725 0.9530778 0.9884374 -#> CHAM820101.lag1 CHAM820101.lag2 CHAM820101.lag3 CHAM820101.lag4 -#> 1.0133839 1.0022438 1.0551890 1.0169637 -#> CHAM820101.lag5 CHAM820101.lag6 CHAM820101.lag7 CHAM820101.lag8 -#> 0.9413192 0.9730229 0.9865679 0.9428985 -#> CHAM820101.lag9 CHAM820101.lag10 CHAM820101.lag11 CHAM820101.lag12 -#> 0.9521705 1.0440834 0.9744226 0.9842079 -#> CHAM820101.lag13 CHAM820101.lag14 CHAM820101.lag15 CHAM820101.lag16 -#> 0.9375430 0.9847534 0.9762810 1.0337143 -#> CHAM820101.lag17 CHAM820101.lag18 CHAM820101.lag19 CHAM820101.lag20 -#> 1.0637944 0.9600194 1.0264610 0.9730978 -#> CHAM820101.lag21 CHAM820101.lag22 CHAM820101.lag23 CHAM820101.lag24 -#> 0.9841629 0.8944897 1.0012565 1.0407044 -#> CHAM820101.lag25 CHAM820101.lag26 CHAM820101.lag27 CHAM820101.lag28 -#> 0.9774393 0.9556452 0.9771782 0.9855390 -#> CHAM820101.lag29 CHAM820101.lag30 CHAM820102.lag1 CHAM820102.lag2 -#> 1.0378770 0.9705165 0.9503346 1.0343446 -#> CHAM820102.lag3 CHAM820102.lag4 CHAM820102.lag5 CHAM820102.lag6 -#> 1.0930293 1.0805000 0.9861535 0.9921047 -#> CHAM820102.lag7 CHAM820102.lag8 CHAM820102.lag9 CHAM820102.lag10 -#> 1.0083331 0.9676778 1.0545499 0.9671392 -#> CHAM820102.lag11 CHAM820102.lag12 CHAM820102.lag13 CHAM820102.lag14 -#> 1.0000784 0.9749532 0.9242556 1.0615438 -#> CHAM820102.lag15 CHAM820102.lag16 CHAM820102.lag17 CHAM820102.lag18 -#> 1.0210459 1.0068944 0.9859525 0.9524320 -#> CHAM820102.lag19 CHAM820102.lag20 CHAM820102.lag21 CHAM820102.lag22 -#> 1.0254189 1.0110984 1.0153212 1.0091916 -#> CHAM820102.lag23 CHAM820102.lag24 CHAM820102.lag25 CHAM820102.lag26 -#> 1.0471259 1.0112268 0.9833002 1.0031331 -#> CHAM820102.lag27 CHAM820102.lag28 CHAM820102.lag29 CHAM820102.lag30 -#> 0.9958332 1.0151695 0.9763861 0.9332919 -#> MyProp1.lag1 MyProp1.lag2 MyProp1.lag3 MyProp1.lag4 -#> 0.9987014 1.0042430 0.9768573 1.0215035 -#> MyProp1.lag5 MyProp1.lag6 MyProp1.lag7 MyProp1.lag8 -#> 0.9654430 1.0173820 0.9899070 1.0259654 -#> MyProp1.lag9 MyProp1.lag10 MyProp1.lag11 MyProp1.lag12 -#> 1.0470257 0.9354884 0.9901335 1.0102046 -#> MyProp1.lag13 MyProp1.lag14 MyProp1.lag15 MyProp1.lag16 -#> 0.9604603 0.9777933 0.9986361 0.9935197 -#> MyProp1.lag17 MyProp1.lag18 MyProp1.lag19 MyProp1.lag20 -#> 0.9863639 1.0013734 0.9944359 1.0021568 -#> MyProp1.lag21 MyProp1.lag22 MyProp1.lag23 MyProp1.lag24 -#> 1.0101742 0.9369555 0.9493721 1.0463017 -#> MyProp1.lag25 MyProp1.lag26 MyProp1.lag27 MyProp1.lag28 -#> 1.0762954 0.9830056 0.9012154 1.0225609 -#> MyProp1.lag29 MyProp1.lag30 MyProp2.lag1 MyProp2.lag2 -#> 0.9707321 0.9912091 0.9900593 1.0132171 -#> MyProp2.lag3 MyProp2.lag4 MyProp2.lag5 MyProp2.lag6 -#> 0.9939543 1.0220681 0.9749927 1.1142163 -#> MyProp2.lag7 MyProp2.lag8 MyProp2.lag9 MyProp2.lag10 -#> 0.9886743 1.0465832 1.0369295 0.9221438 -#> MyProp2.lag11 MyProp2.lag12 MyProp2.lag13 MyProp2.lag14 -#> 0.9835647 1.0490332 0.9073427 1.0270654 -#> MyProp2.lag15 MyProp2.lag16 MyProp2.lag17 MyProp2.lag18 -#> 1.0853336 0.9506871 0.9516677 0.9625250 -#> MyProp2.lag19 MyProp2.lag20 MyProp2.lag21 MyProp2.lag22 -#> 1.0281791 0.9887198 0.9739604 0.9363962 -#> MyProp2.lag23 MyProp2.lag24 MyProp2.lag25 MyProp2.lag26 -#> 0.9529674 1.0334644 1.0674287 1.0375601 -#> MyProp2.lag27 MyProp2.lag28 MyProp2.lag29 MyProp2.lag30 -#> 0.9084307 1.0695042 0.9657679 0.9768113 -#> MyProp3.lag1 MyProp3.lag2 MyProp3.lag3 MyProp3.lag4 -#> 1.0146280 0.9722862 1.0497983 1.0080631 -#> MyProp3.lag5 MyProp3.lag6 MyProp3.lag7 MyProp3.lag8 -#> 0.9823002 0.9406788 0.9923895 0.9274328 -#> MyProp3.lag9 MyProp3.lag10 MyProp3.lag11 MyProp3.lag12 -#> 0.9692848 1.0514912 1.0026759 0.9732718 -#> MyProp3.lag13 MyProp3.lag14 MyProp3.lag15 MyProp3.lag16 -#> 0.9387388 0.9636088 0.9700880 1.0131516 -#> MyProp3.lag17 MyProp3.lag18 MyProp3.lag19 MyProp3.lag20 -#> 1.0611696 0.9700136 1.0189479 0.9968361 -#> MyProp3.lag21 MyProp3.lag22 MyProp3.lag23 MyProp3.lag24 -#> 0.9737338 0.9262255 1.0027198 1.0388112 -#> MyProp3.lag25 MyProp3.lag26 MyProp3.lag27 MyProp3.lag28 -#> 0.9966404 0.9222564 0.9889491 1.0064019 -#> MyProp3.lag29 MyProp3.lag30 -#> 1.0376997 0.9617269-
+ 'MyProp1', 'MyProp2', 'MyProp3')) + +# }#> CIDH920105.lag1 CIDH920105.lag2 CIDH920105.lag3 CIDH920105.lag4 -#> 0.0628957240 -0.0448276812 -0.0450651172 -0.0559556782 -#> CIDH920105.lag5 CIDH920105.lag6 CIDH920105.lag7 CIDH920105.lag8 -#> 0.0605863773 -0.0741284119 -0.0673088521 -0.0012933840 -#> CIDH920105.lag9 CIDH920105.lag10 CIDH920105.lag11 CIDH920105.lag12 -#> -0.0337475878 0.0293921932 0.0617898004 -0.0233684365 -#> CIDH920105.lag13 CIDH920105.lag14 CIDH920105.lag15 CIDH920105.lag16 -#> 0.0627694174 -0.0249122640 -0.0282980428 -0.0315840631 -#> CIDH920105.lag17 CIDH920105.lag18 CIDH920105.lag19 CIDH920105.lag20 -#> -0.0434667300 0.0478306937 0.0058839009 -0.0017697691 -#> CIDH920105.lag21 CIDH920105.lag22 CIDH920105.lag23 CIDH920105.lag24 -#> 0.0493340478 0.0964279695 0.0151475944 -0.0600925088 -#> CIDH920105.lag25 CIDH920105.lag26 CIDH920105.lag27 CIDH920105.lag28 -#> 0.0075491522 -0.0339878848 0.0563076747 -0.0618444531 -#> CIDH920105.lag29 CIDH920105.lag30 BHAR880101.lag1 BHAR880101.lag2 -#> 0.0214847799 -0.0084617756 0.0142299506 -0.0091424191 -#> BHAR880101.lag3 BHAR880101.lag4 BHAR880101.lag5 BHAR880101.lag6 -#> -0.0032722616 -0.1096133317 0.0333462328 -0.1415385983 -#> BHAR880101.lag7 BHAR880101.lag8 BHAR880101.lag9 BHAR880101.lag10 -#> -0.0703941531 0.0409328968 -0.0436344551 0.0875104047 -#> BHAR880101.lag11 BHAR880101.lag12 BHAR880101.lag13 BHAR880101.lag14 -#> 0.0107143877 -0.0234509834 0.0634629637 -0.0136768674 -#> BHAR880101.lag15 BHAR880101.lag16 BHAR880101.lag17 BHAR880101.lag18 -#> 0.0077095251 0.0175920242 -0.0291658885 -0.0738567937 -#> BHAR880101.lag19 BHAR880101.lag20 BHAR880101.lag21 BHAR880101.lag22 -#> -0.0565998559 -0.0418922713 -0.0292203651 0.0929470317 -#> BHAR880101.lag23 BHAR880101.lag24 BHAR880101.lag25 BHAR880101.lag26 -#> -0.0436753428 -0.0335888211 -0.0056728997 -0.0254747391 -#> BHAR880101.lag27 BHAR880101.lag28 BHAR880101.lag29 BHAR880101.lag30 -#> 0.0688812089 -0.0459053364 0.0406307434 0.0014525774 -#> CHAM820101.lag1 CHAM820101.lag2 CHAM820101.lag3 CHAM820101.lag4 -#> -0.0139286496 -0.0031774785 -0.0561007348 -0.0165238751 -#> CHAM820101.lag5 CHAM820101.lag6 CHAM820101.lag7 CHAM820101.lag8 -#> 0.0603640362 0.0264796116 0.0121346645 0.0507592124 -#> CHAM820101.lag9 CHAM820101.lag10 CHAM820101.lag11 CHAM820101.lag12 -#> 0.0429513118 -0.0474984658 0.0218889871 0.0137500943 -#> CHAM820101.lag13 CHAM820101.lag14 CHAM820101.lag15 CHAM820101.lag16 -#> 0.0619880622 0.0163904824 0.0261899010 -0.0322412396 -#> CHAM820101.lag17 CHAM820101.lag18 CHAM820101.lag19 CHAM820101.lag20 -#> -0.0639839388 0.0417769933 -0.0274431147 0.0277859179 -#> CHAM820101.lag21 CHAM820101.lag22 CHAM820101.lag23 CHAM820101.lag24 -#> 0.0176309571 0.1090112290 0.0025546785 -0.0352426985 -#> CHAM820101.lag25 CHAM820101.lag26 CHAM820101.lag27 CHAM820101.lag28 -#> 0.0274560224 0.0509827246 0.0281024830 0.0202381193 -#> CHAM820101.lag29 CHAM820101.lag30 CHAM820102.lag1 CHAM820102.lag2 -#> -0.0349253902 0.0253187647 0.0472909282 -0.0365090783 -#> CHAM820102.lag3 CHAM820102.lag4 CHAM820102.lag5 CHAM820102.lag6 -#> -0.0938150715 -0.0795931788 0.0160017074 0.0101696097 -#> CHAM820102.lag7 CHAM820102.lag8 CHAM820102.lag9 CHAM820102.lag10 -#> -0.0046945877 0.0375211657 -0.0528134748 0.0319808011 -#> CHAM820102.lag11 CHAM820102.lag12 CHAM820102.lag13 CHAM820102.lag14 -#> -0.0046958694 0.0221070009 0.0745338891 -0.0612460620 -#> CHAM820102.lag15 CHAM820102.lag16 CHAM820102.lag17 CHAM820102.lag18 -#> -0.0235480177 -0.0080840950 0.0088808557 0.0442566241 -#> CHAM820102.lag19 CHAM820102.lag20 CHAM820102.lag21 CHAM820102.lag22 -#> -0.0274928975 -0.0138698888 -0.0166914894 -0.0118719298 -#> CHAM820102.lag23 CHAM820102.lag24 CHAM820102.lag25 CHAM820102.lag26 -#> -0.0485695652 -0.0107514909 0.0182771924 -0.0043974543 -#> CHAM820102.lag27 CHAM820102.lag28 CHAM820102.lag29 CHAM820102.lag30 -#> 0.0042313858 -0.0136384843 0.0257957985 0.0705161992 -#> CHOC760101.lag1 CHOC760101.lag2 CHOC760101.lag3 CHOC760101.lag4 -#> -0.0154525807 0.0265724188 -0.0498887566 0.0070961701 -#> CHOC760101.lag5 CHOC760101.lag6 CHOC760101.lag7 CHOC760101.lag8 -#> 0.0522659111 0.0597617545 0.0412887124 0.0718808668 -#> CHOC760101.lag9 CHOC760101.lag10 CHOC760101.lag11 CHOC760101.lag12 -#> 0.0366314578 -0.0459229502 -0.0181662006 0.0117017279 -#> CHOC760101.lag13 CHOC760101.lag14 CHOC760101.lag15 CHOC760101.lag16 -#> 0.0514381387 0.0509980646 0.0279388729 -0.0034876046 -#> CHOC760101.lag17 CHOC760101.lag18 CHOC760101.lag19 CHOC760101.lag20 -#> -0.0660139718 0.0439281120 -0.0060162447 -0.0011672678 -#> CHOC760101.lag21 CHOC760101.lag22 CHOC760101.lag23 CHOC760101.lag24 -#> 0.0511767991 0.1040461988 0.0202167200 -0.0311304950 -#> CHOC760101.lag25 CHOC760101.lag26 CHOC760101.lag27 CHOC760101.lag28 -#> 0.0042916208 0.0726196884 0.0079204201 -0.0001472768 -#> CHOC760101.lag29 CHOC760101.lag30 BIGC670101.lag1 BIGC670101.lag2 -#> -0.0398625971 0.0512999467 -0.0064385866 0.0069630946 -#> BIGC670101.lag3 BIGC670101.lag4 BIGC670101.lag5 BIGC670101.lag6 -#> -0.0732640757 -0.0063996223 0.0829841853 0.0343358031 -#> BIGC670101.lag7 BIGC670101.lag8 BIGC670101.lag9 BIGC670101.lag10 -#> 0.0536729890 0.0434912759 0.0247346449 -0.0442464676 -#> BIGC670101.lag11 BIGC670101.lag12 BIGC670101.lag13 BIGC670101.lag14 -#> -0.0053895870 0.0012486134 0.0556911451 0.0284974983 -#> BIGC670101.lag15 BIGC670101.lag16 BIGC670101.lag17 BIGC670101.lag18 -#> 0.0109559840 -0.0126063564 -0.0705594309 0.0601765018 -#> BIGC670101.lag19 BIGC670101.lag20 BIGC670101.lag21 BIGC670101.lag22 -#> -0.0152546226 0.0379876110 0.0448148800 0.1131200658 -#> BIGC670101.lag23 BIGC670101.lag24 BIGC670101.lag25 BIGC670101.lag26 -#> 0.0121577357 -0.0400014448 0.0139723135 0.0470566766 -#> BIGC670101.lag27 BIGC670101.lag28 BIGC670101.lag29 BIGC670101.lag30 -#> 0.0038125395 0.0017197347 -0.0376829287 0.0420533380 -#> CHAM810101.lag1 CHAM810101.lag2 CHAM810101.lag3 CHAM810101.lag4 -#> 0.0058275538 0.0385484463 -0.0657720156 -0.0330380580 -#> CHAM810101.lag5 CHAM810101.lag6 CHAM810101.lag7 CHAM810101.lag8 -#> 0.0121334743 0.0305715775 0.0115838046 0.0540323736 -#> CHAM810101.lag9 CHAM810101.lag10 CHAM810101.lag11 CHAM810101.lag12 -#> -0.0293222565 -0.0197572361 -0.0597248427 0.0006635199 -#> CHAM810101.lag13 CHAM810101.lag14 CHAM810101.lag15 CHAM810101.lag16 -#> 0.0070016632 0.0699989710 0.0403018334 0.0154178230 -#> CHAM810101.lag17 CHAM810101.lag18 CHAM810101.lag19 CHAM810101.lag20 -#> -0.0337609194 0.0103956917 -0.0612327500 -0.0250911500 -#> CHAM810101.lag21 CHAM810101.lag22 CHAM810101.lag23 CHAM810101.lag24 -#> 0.0930602757 0.0872294279 0.0215617322 -0.0060435428 -#> CHAM810101.lag25 CHAM810101.lag26 CHAM810101.lag27 CHAM810101.lag28 -#> -0.0116253505 0.0360440638 -0.0280374803 -0.0233970031 -#> CHAM810101.lag29 CHAM810101.lag30 DAYM780201.lag1 DAYM780201.lag2 -#> 0.0712107443 0.0626072049 0.0348476917 -0.0521070043 -#> DAYM780201.lag3 DAYM780201.lag4 DAYM780201.lag5 DAYM780201.lag6 -#> -0.0325404884 -0.1049972273 0.0307503803 -0.0412446408 -#> DAYM780201.lag7 DAYM780201.lag8 DAYM780201.lag9 DAYM780201.lag10 -#> -0.1073630694 0.0839794772 0.0939770041 0.0327668798 -#> DAYM780201.lag11 DAYM780201.lag12 DAYM780201.lag13 DAYM780201.lag14 -#> -0.0278279405 -0.0227529723 0.0387893928 -0.0312739026 -#> DAYM780201.lag15 DAYM780201.lag16 DAYM780201.lag17 DAYM780201.lag18 -#> -0.0139690192 -0.0792258321 0.0022651525 0.0815660169 -#> DAYM780201.lag19 DAYM780201.lag20 DAYM780201.lag21 DAYM780201.lag22 -#> 0.0518317756 -0.0113828762 0.0295481744 0.0122838284 -#> DAYM780201.lag23 DAYM780201.lag24 DAYM780201.lag25 DAYM780201.lag26 -#> 0.0040764169 0.0521186819 -0.0844529172 -0.0405209150 -#> DAYM780201.lag27 DAYM780201.lag28 DAYM780201.lag29 DAYM780201.lag30 -#> 0.0099613021 0.0534887247 0.0521919187 -0.0428922743+# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtMoran(x) + myprops = data.frame(AccNo = c("MyProp1", "MyProp2", "MyProp3"), A = c(0.62, -0.5, 15), R = c(-2.53, 3, 101), N = c(-0.78, 0.2, 58), D = c(-0.9, 3, 59), @@ -351,113 +234,9 @@Examp extractProtMoran(x, customprops = myprops, props = c('CIDH920105', 'BHAR880101', 'CHAM820101', 'CHAM820102', - 'MyProp1', 'MyProp2', 'MyProp3'))
#> CIDH920105.lag1 CIDH920105.lag2 CIDH920105.lag3 CIDH920105.lag4 -#> 0.0628957240 -0.0448276812 -0.0450651172 -0.0559556782 -#> CIDH920105.lag5 CIDH920105.lag6 CIDH920105.lag7 CIDH920105.lag8 -#> 0.0605863773 -0.0741284119 -0.0673088521 -0.0012933840 -#> CIDH920105.lag9 CIDH920105.lag10 CIDH920105.lag11 CIDH920105.lag12 -#> -0.0337475878 0.0293921932 0.0617898004 -0.0233684365 -#> CIDH920105.lag13 CIDH920105.lag14 CIDH920105.lag15 CIDH920105.lag16 -#> 0.0627694174 -0.0249122640 -0.0282980428 -0.0315840631 -#> CIDH920105.lag17 CIDH920105.lag18 CIDH920105.lag19 CIDH920105.lag20 -#> -0.0434667300 0.0478306937 0.0058839009 -0.0017697691 -#> CIDH920105.lag21 CIDH920105.lag22 CIDH920105.lag23 CIDH920105.lag24 -#> 0.0493340478 0.0964279695 0.0151475944 -0.0600925088 -#> CIDH920105.lag25 CIDH920105.lag26 CIDH920105.lag27 CIDH920105.lag28 -#> 0.0075491522 -0.0339878848 0.0563076747 -0.0618444531 -#> CIDH920105.lag29 CIDH920105.lag30 BHAR880101.lag1 BHAR880101.lag2 -#> 0.0214847799 -0.0084617756 0.0142299506 -0.0091424191 -#> BHAR880101.lag3 BHAR880101.lag4 BHAR880101.lag5 BHAR880101.lag6 -#> -0.0032722616 -0.1096133317 0.0333462328 -0.1415385983 -#> BHAR880101.lag7 BHAR880101.lag8 BHAR880101.lag9 BHAR880101.lag10 -#> -0.0703941531 0.0409328968 -0.0436344551 0.0875104047 -#> BHAR880101.lag11 BHAR880101.lag12 BHAR880101.lag13 BHAR880101.lag14 -#> 0.0107143877 -0.0234509834 0.0634629637 -0.0136768674 -#> BHAR880101.lag15 BHAR880101.lag16 BHAR880101.lag17 BHAR880101.lag18 -#> 0.0077095251 0.0175920242 -0.0291658885 -0.0738567937 -#> BHAR880101.lag19 BHAR880101.lag20 BHAR880101.lag21 BHAR880101.lag22 -#> -0.0565998559 -0.0418922713 -0.0292203651 0.0929470317 -#> BHAR880101.lag23 BHAR880101.lag24 BHAR880101.lag25 BHAR880101.lag26 -#> -0.0436753428 -0.0335888211 -0.0056728997 -0.0254747391 -#> BHAR880101.lag27 BHAR880101.lag28 BHAR880101.lag29 BHAR880101.lag30 -#> 0.0688812089 -0.0459053364 0.0406307434 0.0014525774 -#> CHAM820101.lag1 CHAM820101.lag2 CHAM820101.lag3 CHAM820101.lag4 -#> -0.0139286496 -0.0031774785 -0.0561007348 -0.0165238751 -#> CHAM820101.lag5 CHAM820101.lag6 CHAM820101.lag7 CHAM820101.lag8 -#> 0.0603640362 0.0264796116 0.0121346645 0.0507592124 -#> CHAM820101.lag9 CHAM820101.lag10 CHAM820101.lag11 CHAM820101.lag12 -#> 0.0429513118 -0.0474984658 0.0218889871 0.0137500943 -#> CHAM820101.lag13 CHAM820101.lag14 CHAM820101.lag15 CHAM820101.lag16 -#> 0.0619880622 0.0163904824 0.0261899010 -0.0322412396 -#> CHAM820101.lag17 CHAM820101.lag18 CHAM820101.lag19 CHAM820101.lag20 -#> -0.0639839388 0.0417769933 -0.0274431147 0.0277859179 -#> CHAM820101.lag21 CHAM820101.lag22 CHAM820101.lag23 CHAM820101.lag24 -#> 0.0176309571 0.1090112290 0.0025546785 -0.0352426985 -#> CHAM820101.lag25 CHAM820101.lag26 CHAM820101.lag27 CHAM820101.lag28 -#> 0.0274560224 0.0509827246 0.0281024830 0.0202381193 -#> CHAM820101.lag29 CHAM820101.lag30 CHAM820102.lag1 CHAM820102.lag2 -#> -0.0349253902 0.0253187647 0.0472909282 -0.0365090783 -#> CHAM820102.lag3 CHAM820102.lag4 CHAM820102.lag5 CHAM820102.lag6 -#> -0.0938150715 -0.0795931788 0.0160017074 0.0101696097 -#> CHAM820102.lag7 CHAM820102.lag8 CHAM820102.lag9 CHAM820102.lag10 -#> -0.0046945877 0.0375211657 -0.0528134748 0.0319808011 -#> CHAM820102.lag11 CHAM820102.lag12 CHAM820102.lag13 CHAM820102.lag14 -#> -0.0046958694 0.0221070009 0.0745338891 -0.0612460620 -#> CHAM820102.lag15 CHAM820102.lag16 CHAM820102.lag17 CHAM820102.lag18 -#> -0.0235480177 -0.0080840950 0.0088808557 0.0442566241 -#> CHAM820102.lag19 CHAM820102.lag20 CHAM820102.lag21 CHAM820102.lag22 -#> -0.0274928975 -0.0138698888 -0.0166914894 -0.0118719298 -#> CHAM820102.lag23 CHAM820102.lag24 CHAM820102.lag25 CHAM820102.lag26 -#> -0.0485695652 -0.0107514909 0.0182771924 -0.0043974543 -#> CHAM820102.lag27 CHAM820102.lag28 CHAM820102.lag29 CHAM820102.lag30 -#> 0.0042313858 -0.0136384843 0.0257957985 0.0705161992 -#> MyProp1.lag1 MyProp1.lag2 MyProp1.lag3 MyProp1.lag4 -#> 0.0008415542 -0.0089826237 0.0193940285 -0.0244422592 -#> MyProp1.lag5 MyProp1.lag6 MyProp1.lag7 MyProp1.lag8 -#> 0.0310193180 -0.0301557793 -0.0029608325 -0.0390960674 -#> MyProp1.lag9 MyProp1.lag10 MyProp1.lag11 MyProp1.lag12 -#> -0.0591531134 0.0531417370 -0.0010627092 -0.0209697065 -#> MyProp1.lag13 MyProp1.lag14 MyProp1.lag15 MyProp1.lag16 -#> 0.0295367516 0.0116742692 -0.0093957053 -0.0027183836 -#> MyProp1.lag17 MyProp1.lag18 MyProp1.lag19 MyProp1.lag20 -#> 0.0057604102 -0.0098153866 -0.0027265839 -0.0098448511 -#> MyProp1.lag21 MyProp1.lag22 MyProp1.lag23 MyProp1.lag24 -#> -0.0172425572 0.0572658534 0.0447406380 -0.0516721832 -#> MyProp1.lag25 MyProp1.lag26 MyProp1.lag27 MyProp1.lag28 -#> -0.0805627707 0.0127246860 0.0961473917 -0.0251347343 -#> MyProp1.lag29 MyProp1.lag30 MyProp2.lag1 MyProp2.lag2 -#> 0.0226862280 0.0018843110 0.0094920511 -0.0169857388 -#> MyProp2.lag3 MyProp2.lag4 MyProp2.lag5 MyProp2.lag6 -#> 0.0035609325 -0.0232931717 0.0205684755 -0.1222127965 -#> MyProp2.lag7 MyProp2.lag8 MyProp2.lag9 MyProp2.lag10 -#> 0.0044370014 -0.0559435951 -0.0473222323 0.0682730086 -#> MyProp2.lag11 MyProp2.lag12 MyProp2.lag13 MyProp2.lag14 -#> 0.0064153700 -0.0582942109 0.0844962043 -0.0351822588 -#> MyProp2.lag15 MyProp2.lag16 MyProp2.lag17 MyProp2.lag18 -#> -0.0946131823 0.0420472336 0.0413090619 0.0309780970 -#> MyProp2.lag19 MyProp2.lag20 MyProp2.lag21 MyProp2.lag22 -#> -0.0347529408 0.0059692058 0.0219243377 0.0587756605 -#> MyProp2.lag23 MyProp2.lag24 MyProp2.lag25 MyProp2.lag26 -#> 0.0413646875 -0.0374497592 -0.0722582273 -0.0417029870 -#> MyProp2.lag27 MyProp2.lag28 MyProp2.lag29 MyProp2.lag30 -#> 0.0894505412 -0.0710519977 0.0320843436 0.0176801053 -#> MyProp3.lag1 MyProp3.lag2 MyProp3.lag3 MyProp3.lag4 -#> -0.0151909325 0.0270495815 -0.0507840359 -0.0075348884 -#> MyProp3.lag5 MyProp3.lag6 MyProp3.lag7 MyProp3.lag8 -#> 0.0197836987 0.0593447616 0.0064005884 0.0679328466 -#> MyProp3.lag9 MyProp3.lag10 MyProp3.lag11 MyProp3.lag12 -#> 0.0277213330 -0.0529023740 -0.0049029722 0.0263659265 -#> MyProp3.lag13 MyProp3.lag14 MyProp3.lag15 MyProp3.lag16 -#> 0.0626646373 0.0394133147 0.0343934904 -0.0100172766 -#> MyProp3.lag17 MyProp3.lag18 MyProp3.lag19 MyProp3.lag20 -#> -0.0605245713 0.0323015699 -0.0191015693 0.0045343719 -#> MyProp3.lag21 MyProp3.lag22 MyProp3.lag23 MyProp3.lag24 -#> 0.0287396054 0.0779873138 0.0023063774 -0.0324932490 -#> MyProp3.lag25 MyProp3.lag26 MyProp3.lag27 MyProp3.lag28 -#> 0.0082948913 0.0846071851 0.0159416525 -0.0013589449 -#> MyProp3.lag29 MyProp3.lag30 -#> -0.0359451704 0.0352374621-
+ 'MyProp1', 'MyProp2', 'MyProp3')) + +# }x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] -extractProtMoreauBroto(x)#> CIDH920105.lag1 CIDH920105.lag2 CIDH920105.lag3 CIDH920105.lag4 -#> 0.0815732133 -0.0160648174 -0.0159829904 -0.0257390382 -#> CIDH920105.lag5 CIDH920105.lag6 CIDH920105.lag7 CIDH920105.lag8 -#> 0.0790586315 -0.0427715642 -0.0363208474 0.0240872979 -#> CIDH920105.lag9 CIDH920105.lag10 CIDH920105.lag11 CIDH920105.lag12 -#> -0.0052739581 0.0522747633 0.0821700727 0.0054199194 -#> CIDH920105.lag13 CIDH920105.lag14 CIDH920105.lag15 CIDH920105.lag16 -#> 0.0832920420 0.0048105844 0.0018724459 -0.0015314949 -#> CIDH920105.lag17 CIDH920105.lag18 CIDH920105.lag19 CIDH920105.lag20 -#> -0.0119172298 0.0711615515 0.0334731970 0.0268827371 -#> CIDH920105.lag21 CIDH920105.lag22 CIDH920105.lag23 CIDH920105.lag24 -#> 0.0730754025 0.1152727902 0.0415178971 -0.0270259935 -#> CIDH920105.lag25 CIDH920105.lag26 CIDH920105.lag27 CIDH920105.lag28 -#> 0.0334773885 -0.0032452554 0.0781170097 -0.0281773044 -#> CIDH920105.lag29 CIDH920105.lag30 BHAR880101.lag1 BHAR880101.lag2 -#> 0.0466958316 0.0205844229 0.0527401854 0.0308047839 -#> BHAR880101.lag3 BHAR880101.lag4 BHAR880101.lag5 BHAR880101.lag6 -#> 0.0371704765 -0.0589937709 0.0706417797 -0.0891924896 -#> BHAR880101.lag7 BHAR880101.lag8 BHAR880101.lag9 BHAR880101.lag10 -#> -0.0250116770 0.0772066744 0.0004128900 0.1204805000 -#> BHAR880101.lag11 BHAR880101.lag12 BHAR880101.lag13 BHAR880101.lag14 -#> 0.0509849257 0.0201691686 0.0995728530 0.0300147455 -#> BHAR880101.lag15 BHAR880101.lag16 BHAR880101.lag17 BHAR880101.lag18 -#> 0.0498042465 0.0583394457 0.0163037586 -0.0238273902 -#> BHAR880101.lag19 BHAR880101.lag20 BHAR880101.lag21 BHAR880101.lag22 -#> -0.0079979442 0.0053454569 0.0168461601 0.1273660714 -#> BHAR880101.lag23 BHAR880101.lag24 BHAR880101.lag25 BHAR880101.lag26 -#> 0.0027032426 0.0114257285 0.0361125892 0.0184603852 -#> BHAR880101.lag27 BHAR880101.lag28 BHAR880101.lag29 BHAR880101.lag30 -#> 0.1043763864 0.0007239825 0.0785798249 0.0441787732 -#> CHAM820101.lag1 CHAM820101.lag2 CHAM820101.lag3 CHAM820101.lag4 -#> 0.0402914791 0.0509190298 0.0003191642 0.0382348124 -#> CHAM820101.lag5 CHAM820101.lag6 CHAM820101.lag7 CHAM820101.lag8 -#> 0.1115655979 0.0804809766 0.0662847280 0.1043484094 -#> CHAM820101.lag9 CHAM820101.lag10 CHAM820101.lag11 CHAM820101.lag12 -#> 0.0965864268 0.0104393823 0.0771302234 0.0694358265 -#> CHAM820101.lag13 CHAM820101.lag14 CHAM820101.lag15 CHAM820101.lag16 -#> 0.1153418895 0.0719840830 0.0815014995 0.0249470985 -#> CHAM820101.lag17 CHAM820101.lag18 CHAM820101.lag19 CHAM820101.lag20 -#> -0.0051303589 0.0955190334 0.0294926740 0.0819546959 -#> CHAM820101.lag21 CHAM820101.lag22 CHAM820101.lag23 CHAM820101.lag24 -#> 0.0718091972 0.1585565524 0.0570087108 0.0212347920 -#> CHAM820101.lag25 CHAM820101.lag26 CHAM820101.lag27 CHAM820101.lag28 -#> 0.0802680867 0.1027146710 0.0805639966 0.0727280718 -#> CHAM820101.lag29 CHAM820101.lag30 CHAM820102.lag1 CHAM820102.lag2 -#> 0.0200935953 0.0792806714 0.0559510874 -0.0371312478 -#> CHAM820102.lag3 CHAM820102.lag4 CHAM820102.lag5 CHAM820102.lag6 -#> -0.1008389187 -0.0850866949 0.0211270697 0.0144295803 -#> CHAM820102.lag7 CHAM820102.lag8 CHAM820102.lag9 CHAM820102.lag10 -#> -0.0021463334 0.0448267271 -0.0551462283 0.0393078369 -#> CHAM820102.lag11 CHAM820102.lag12 CHAM820102.lag13 CHAM820102.lag14 -#> -0.0011570548 0.0285952757 0.0868045777 -0.0639745278 -#> CHAM820102.lag15 CHAM820102.lag16 CHAM820102.lag17 CHAM820102.lag18 -#> -0.0218915338 -0.0048382125 0.0142212048 0.0534766640 -#> CHAM820102.lag19 CHAM820102.lag20 CHAM820102.lag21 CHAM820102.lag22 -#> -0.0262550668 -0.0113355899 -0.0145637771 -0.0093101993 -#> CHAM820102.lag23 CHAM820102.lag24 CHAM820102.lag25 CHAM820102.lag26 -#> -0.0501876542 -0.0081765411 0.0240587071 -0.0008479999 -#> CHAM820102.lag27 CHAM820102.lag28 CHAM820102.lag29 CHAM820102.lag30 -#> 0.0086116560 -0.0112736518 0.0323259666 0.0820847694 -#> CHOC760101.lag1 CHOC760101.lag2 CHOC760101.lag3 CHOC760101.lag4 -#> 0.0405905922 0.0866513565 0.0036481558 0.0656100854 -#> CHOC760101.lag5 CHOC760101.lag6 CHOC760101.lag7 CHOC760101.lag8 -#> 0.1148283150 0.1242596949 0.1035491193 0.1377445600 -#> CHOC760101.lag9 CHOC760101.lag10 CHOC760101.lag11 CHOC760101.lag12 -#> 0.0992199598 0.0096695768 0.0403935240 0.0728444373 -#> CHOC760101.lag13 CHOC760101.lag14 CHOC760101.lag15 CHOC760101.lag16 -#> 0.1157779863 0.1153565887 0.0905431498 0.0554345662 -#> CHOC760101.lag17 CHOC760101.lag18 CHOC760101.lag19 CHOC760101.lag20 -#> -0.0120171188 0.1069421049 0.0524964371 0.0575422719 -#> CHOC760101.lag21 CHOC760101.lag22 CHOC760101.lag23 CHOC760101.lag24 -#> 0.1137097443 0.1707042512 0.0798708363 0.0246830976 -#> CHOC760101.lag25 CHOC760101.lag26 CHOC760101.lag27 CHOC760101.lag28 -#> 0.0624683513 0.1363579086 0.0657677390 0.0566614434 -#> CHOC760101.lag29 CHOC760101.lag30 BIGC670101.lag1 BIGC670101.lag2 -#> 0.0134396647 0.1136908746 0.0482503970 0.0626531682 -#> BIGC670101.lag3 BIGC670101.lag4 BIGC670101.lag5 BIGC670101.lag6 -#> -0.0221676356 0.0485490385 0.1430184324 0.0927013709 -#> BIGC670101.lag7 BIGC670101.lag8 BIGC670101.lag9 BIGC670101.lag10 -#> 0.1126752687 0.1032724958 0.0830421066 0.0104383234 -#> BIGC670101.lag11 BIGC670101.lag12 BIGC670101.lag13 BIGC670101.lag14 -#> 0.0521201046 0.0594031870 0.1170240612 0.0887964883 -#> BIGC670101.lag15 BIGC670101.lag16 BIGC670101.lag17 BIGC670101.lag18 -#> 0.0705042458 0.0446771931 -0.0163190393 0.1217130911 -#> BIGC670101.lag19 BIGC670101.lag20 BIGC670101.lag21 BIGC670101.lag22 -#> 0.0419479405 0.0980426282 0.1048455726 0.1765216872 -#> BIGC670101.lag23 BIGC670101.lag24 BIGC670101.lag25 BIGC670101.lag26 -#> 0.0700049458 0.0153129973 0.0714880053 0.1065325614 -#> BIGC670101.lag27 BIGC670101.lag28 BIGC670101.lag29 BIGC670101.lag30 -#> 0.0603040957 0.0579595967 0.0160958309 0.1018004242 -#> CHAM810101.lag1 CHAM810101.lag2 CHAM810101.lag3 CHAM810101.lag4 -#> 0.0336582619 0.0768816461 -0.0599788818 -0.0165980568 -#> CHAM810101.lag5 CHAM810101.lag6 CHAM810101.lag7 CHAM810101.lag8 -#> 0.0429718281 0.0673389846 0.0421045405 0.0984370308 -#> CHAM810101.lag9 CHAM810101.lag10 CHAM810101.lag11 CHAM810101.lag12 -#> -0.0107870954 0.0022714240 -0.0498852163 0.0300882395 -#> CHAM810101.lag13 CHAM810101.lag14 CHAM810101.lag15 CHAM810101.lag16 -#> 0.0387472582 0.1221498843 0.0832547010 0.0495440126 -#> CHAM810101.lag17 CHAM810101.lag18 CHAM810101.lag19 CHAM810101.lag20 -#> -0.0150392658 0.0433233262 -0.0514696899 -0.0041985660 -#> CHAM810101.lag21 CHAM810101.lag22 CHAM810101.lag23 CHAM810101.lag24 -#> 0.1509675378 0.1431415671 0.0568977126 0.0208331387 -#> CHAM810101.lag25 CHAM810101.lag26 CHAM810101.lag27 CHAM810101.lag28 -#> 0.0126989347 0.0758494612 -0.0090505328 -0.0025842330 -#> CHAM810101.lag29 CHAM810101.lag30 DAYM780201.lag1 DAYM780201.lag2 -#> 0.1207908561 0.1097271517 0.0353752476 -0.0528898399 -#> DAYM780201.lag3 DAYM780201.lag4 DAYM780201.lag5 DAYM780201.lag6 -#> -0.0330341277 -0.1065893925 0.0311981960 -0.0418778271 -#> DAYM780201.lag7 DAYM780201.lag8 DAYM780201.lag9 DAYM780201.lag10 -#> -0.1089904972 0.0852394910 0.0953896503 0.0332684150 -#> DAYM780201.lag11 DAYM780201.lag12 DAYM780201.lag13 DAYM780201.lag14 -#> -0.0282342477 -0.0230859056 0.0393831567 -0.0317302547 -#> DAYM780201.lag15 DAYM780201.lag16 DAYM780201.lag17 DAYM780201.lag18 -#> -0.0141572674 -0.0803954072 0.0023218905 0.0828153550 -#> DAYM780201.lag19 DAYM780201.lag20 DAYM780201.lag21 DAYM780201.lag22 -#> 0.0526402680 -0.0115232021 0.0300182536 0.0124926089 -#> DAYM780201.lag23 DAYM780201.lag24 DAYM780201.lag25 DAYM780201.lag26 -#> 0.0041585424 0.0529190142 -0.0857070549 -0.0411108131 -#> DAYM780201.lag27 DAYM780201.lag28 DAYM780201.lag29 DAYM780201.lag30 -#> 0.0101342845 0.0543171778 0.0530046312 -0.0434996151+# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtMoreauBroto(x) + myprops = data.frame(AccNo = c("MyProp1", "MyProp2", "MyProp3"), A = c(0.62, -0.5, 15), R = c(-2.53, 3, 101), N = c(-0.78, 0.2, 58), D = c(-0.9, 3, 59), @@ -350,113 +233,9 @@Examp extractProtMoreauBroto(x, customprops = myprops, props = c('CIDH920105', 'BHAR880101', 'CHAM820101', 'CHAM820102', - 'MyProp1', 'MyProp2', 'MyProp3'))
#> CIDH920105.lag1 CIDH920105.lag2 CIDH920105.lag3 CIDH920105.lag4 -#> 0.0815732133 -0.0160648174 -0.0159829904 -0.0257390382 -#> CIDH920105.lag5 CIDH920105.lag6 CIDH920105.lag7 CIDH920105.lag8 -#> 0.0790586315 -0.0427715642 -0.0363208474 0.0240872979 -#> CIDH920105.lag9 CIDH920105.lag10 CIDH920105.lag11 CIDH920105.lag12 -#> -0.0052739581 0.0522747633 0.0821700727 0.0054199194 -#> CIDH920105.lag13 CIDH920105.lag14 CIDH920105.lag15 CIDH920105.lag16 -#> 0.0832920420 0.0048105844 0.0018724459 -0.0015314949 -#> CIDH920105.lag17 CIDH920105.lag18 CIDH920105.lag19 CIDH920105.lag20 -#> -0.0119172298 0.0711615515 0.0334731970 0.0268827371 -#> CIDH920105.lag21 CIDH920105.lag22 CIDH920105.lag23 CIDH920105.lag24 -#> 0.0730754025 0.1152727902 0.0415178971 -0.0270259935 -#> CIDH920105.lag25 CIDH920105.lag26 CIDH920105.lag27 CIDH920105.lag28 -#> 0.0334773885 -0.0032452554 0.0781170097 -0.0281773044 -#> CIDH920105.lag29 CIDH920105.lag30 BHAR880101.lag1 BHAR880101.lag2 -#> 0.0466958316 0.0205844229 0.0527401854 0.0308047839 -#> BHAR880101.lag3 BHAR880101.lag4 BHAR880101.lag5 BHAR880101.lag6 -#> 0.0371704765 -0.0589937709 0.0706417797 -0.0891924896 -#> BHAR880101.lag7 BHAR880101.lag8 BHAR880101.lag9 BHAR880101.lag10 -#> -0.0250116770 0.0772066744 0.0004128900 0.1204805000 -#> BHAR880101.lag11 BHAR880101.lag12 BHAR880101.lag13 BHAR880101.lag14 -#> 0.0509849257 0.0201691686 0.0995728530 0.0300147455 -#> BHAR880101.lag15 BHAR880101.lag16 BHAR880101.lag17 BHAR880101.lag18 -#> 0.0498042465 0.0583394457 0.0163037586 -0.0238273902 -#> BHAR880101.lag19 BHAR880101.lag20 BHAR880101.lag21 BHAR880101.lag22 -#> -0.0079979442 0.0053454569 0.0168461601 0.1273660714 -#> BHAR880101.lag23 BHAR880101.lag24 BHAR880101.lag25 BHAR880101.lag26 -#> 0.0027032426 0.0114257285 0.0361125892 0.0184603852 -#> BHAR880101.lag27 BHAR880101.lag28 BHAR880101.lag29 BHAR880101.lag30 -#> 0.1043763864 0.0007239825 0.0785798249 0.0441787732 -#> CHAM820101.lag1 CHAM820101.lag2 CHAM820101.lag3 CHAM820101.lag4 -#> 0.0402914791 0.0509190298 0.0003191642 0.0382348124 -#> CHAM820101.lag5 CHAM820101.lag6 CHAM820101.lag7 CHAM820101.lag8 -#> 0.1115655979 0.0804809766 0.0662847280 0.1043484094 -#> CHAM820101.lag9 CHAM820101.lag10 CHAM820101.lag11 CHAM820101.lag12 -#> 0.0965864268 0.0104393823 0.0771302234 0.0694358265 -#> CHAM820101.lag13 CHAM820101.lag14 CHAM820101.lag15 CHAM820101.lag16 -#> 0.1153418895 0.0719840830 0.0815014995 0.0249470985 -#> CHAM820101.lag17 CHAM820101.lag18 CHAM820101.lag19 CHAM820101.lag20 -#> -0.0051303589 0.0955190334 0.0294926740 0.0819546959 -#> CHAM820101.lag21 CHAM820101.lag22 CHAM820101.lag23 CHAM820101.lag24 -#> 0.0718091972 0.1585565524 0.0570087108 0.0212347920 -#> CHAM820101.lag25 CHAM820101.lag26 CHAM820101.lag27 CHAM820101.lag28 -#> 0.0802680867 0.1027146710 0.0805639966 0.0727280718 -#> CHAM820101.lag29 CHAM820101.lag30 CHAM820102.lag1 CHAM820102.lag2 -#> 0.0200935953 0.0792806714 0.0559510874 -0.0371312478 -#> CHAM820102.lag3 CHAM820102.lag4 CHAM820102.lag5 CHAM820102.lag6 -#> -0.1008389187 -0.0850866949 0.0211270697 0.0144295803 -#> CHAM820102.lag7 CHAM820102.lag8 CHAM820102.lag9 CHAM820102.lag10 -#> -0.0021463334 0.0448267271 -0.0551462283 0.0393078369 -#> CHAM820102.lag11 CHAM820102.lag12 CHAM820102.lag13 CHAM820102.lag14 -#> -0.0011570548 0.0285952757 0.0868045777 -0.0639745278 -#> CHAM820102.lag15 CHAM820102.lag16 CHAM820102.lag17 CHAM820102.lag18 -#> -0.0218915338 -0.0048382125 0.0142212048 0.0534766640 -#> CHAM820102.lag19 CHAM820102.lag20 CHAM820102.lag21 CHAM820102.lag22 -#> -0.0262550668 -0.0113355899 -0.0145637771 -0.0093101993 -#> CHAM820102.lag23 CHAM820102.lag24 CHAM820102.lag25 CHAM820102.lag26 -#> -0.0501876542 -0.0081765411 0.0240587071 -0.0008479999 -#> CHAM820102.lag27 CHAM820102.lag28 CHAM820102.lag29 CHAM820102.lag30 -#> 0.0086116560 -0.0112736518 0.0323259666 0.0820847694 -#> MyProp1.lag1 MyProp1.lag2 MyProp1.lag3 MyProp1.lag4 -#> 0.0044703600 -0.0062870562 0.0238983984 -0.0225055650 -#> MyProp1.lag5 MyProp1.lag6 MyProp1.lag7 MyProp1.lag8 -#> 0.0359522081 -0.0293415657 -0.0003415486 -0.0383751505 -#> MyProp1.lag9 MyProp1.lag10 MyProp1.lag11 MyProp1.lag12 -#> -0.0596607723 0.0593640172 0.0021474999 -0.0188810821 -#> MyProp1.lag13 MyProp1.lag14 MyProp1.lag15 MyProp1.lag16 -#> 0.0347042328 0.0160458722 -0.0063777545 0.0007508700 -#> MyProp1.lag17 MyProp1.lag18 MyProp1.lag19 MyProp1.lag20 -#> 0.0098366107 -0.0063966647 0.0013069791 -0.0060794657 -#> MyProp1.lag21 MyProp1.lag22 MyProp1.lag23 MyProp1.lag24 -#> -0.0137947448 0.0650001814 0.0515679170 -0.0506629238 -#> MyProp1.lag25 MyProp1.lag26 MyProp1.lag27 MyProp1.lag28 -#> -0.0812591660 0.0176890750 0.1060161122 -0.0221568848 -#> MyProp1.lag29 MyProp1.lag30 MyProp2.lag1 MyProp2.lag2 -#> 0.0282438495 0.0064671140 0.0208782973 -0.0037336821 -#> MyProp2.lag3 MyProp2.lag4 MyProp2.lag5 MyProp2.lag6 -#> 0.0150621746 -0.0091463744 0.0299448440 -0.1000107313 -#> MyProp2.lag7 MyProp2.lag8 MyProp2.lag9 MyProp2.lag10 -#> 0.0148834680 -0.0392566567 -0.0316636784 0.0733266390 -#> MyProp2.lag11 MyProp2.lag12 MyProp2.lag13 MyProp2.lag14 -#> 0.0177036265 -0.0407358905 0.0888243864 -0.0192174917 -#> MyProp2.lag15 MyProp2.lag16 MyProp2.lag17 MyProp2.lag18 -#> -0.0732603101 0.0505562954 0.0501883082 0.0411547225 -#> MyProp2.lag19 MyProp2.lag20 MyProp2.lag21 MyProp2.lag22 -#> -0.0181081995 0.0189373131 0.0335191062 0.0665704789 -#> MyProp2.lag23 MyProp2.lag24 MyProp2.lag25 MyProp2.lag26 -#> 0.0504420064 -0.0209850009 -0.0528398494 -0.0248597624 -#> MyProp2.lag27 MyProp2.lag28 MyProp2.lag29 MyProp2.lag30 -#> 0.0939819284 -0.0511342544 0.0419470721 0.0295519453 -#> MyProp3.lag1 MyProp3.lag2 MyProp3.lag3 MyProp3.lag4 -#> 0.0380138522 0.0817347645 0.0020858615 0.0464667040 -#> MyProp3.lag5 MyProp3.lag6 MyProp3.lag7 MyProp3.lag8 -#> 0.0745941879 0.1161696079 0.0614526579 0.1252245170 -#> MyProp3.lag9 MyProp3.lag10 MyProp3.lag11 MyProp3.lag12 -#> 0.0841520240 0.0018526934 0.0513201993 0.0832451504 -#> MyProp3.lag13 MyProp3.lag14 MyProp3.lag15 MyProp3.lag16 -#> 0.1201162611 0.0962498001 0.0912496828 0.0450522732 -#> MyProp3.lag17 MyProp3.lag18 MyProp3.lag19 MyProp3.lag20 -#> -0.0062935347 0.0879765120 0.0352935615 0.0590100552 -#> MyProp3.lag21 MyProp3.lag22 MyProp3.lag23 MyProp3.lag24 -#> 0.0831494802 0.1332005140 0.0559335161 0.0209136707 -#> MyProp3.lag25 MyProp3.lag26 MyProp3.lag27 MyProp3.lag28 -#> 0.0619541130 0.1396376353 0.0692199238 0.0510072380 -#> MyProp3.lag29 MyProp3.lag30 -#> 0.0156022768 0.0897408498-
+ 'MyProp1', 'MyProp2', 'MyProp3')) + +# }#> Xc1.A Xc1.R Xc1.N Xc1.D Xc1.C -#> 9.07025432 10.07806035 5.54293319 7.30659376 9.57415734 -#> Xc1.E Xc1.Q Xc1.G Xc1.H Xc1.I -#> 6.80269074 6.80269074 11.58976941 4.28317565 5.03903018 -#> Xc1.L Xc1.K Xc1.M Xc1.F Xc1.P -#> 10.83391488 5.54293319 1.76366056 4.53512716 7.55854527 -#> Xc1.S Xc1.T Xc1.W Xc1.Y Xc1.V -#> 12.59757544 6.29878772 3.27536961 6.04683621 7.05464225 -#> Xc2.lambda.1 Xc2.lambda.2 Xc2.lambda.3 Xc2.lambda.4 Xc2.lambda.5 -#> 0.02514092 0.02500357 0.02527773 0.02553159 0.02445265 -#> Xc2.lambda.6 Xc2.lambda.7 Xc2.lambda.8 Xc2.lambda.9 Xc2.lambda.10 -#> 0.02561910 0.02486131 0.02506656 0.02553952 0.02437663 -#> Xc2.lambda.11 Xc2.lambda.12 Xc2.lambda.13 Xc2.lambda.14 Xc2.lambda.15 -#> 0.02491262 0.02533803 0.02351915 0.02479912 0.02548431 -#> Xc2.lambda.16 Xc2.lambda.17 Xc2.lambda.18 Xc2.lambda.19 Xc2.lambda.20 -#> 0.02478210 0.02513770 0.02457224 0.02543046 0.02500889 -#> Xc2.lambda.21 Xc2.lambda.22 Xc2.lambda.23 Xc2.lambda.24 Xc2.lambda.25 -#> 0.02476967 0.02342389 0.02431684 0.02610300 0.02626722 -#> Xc2.lambda.26 Xc2.lambda.27 Xc2.lambda.28 Xc2.lambda.29 Xc2.lambda.30 -#> 0.02457082 0.02343049 0.02588823 0.02490463 0.02451951+# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtPAAC(x) + myprops = data.frame(AccNo = c("MyProp1", "MyProp2", "MyProp3"), A = c(0.62, -0.5, 15), R = c(-2.53, 3, 101), N = c(-0.78, 0.2, 58), D = c(-0.9, 3, 59), @@ -260,27 +243,9 @@Examp props = c('Hydrophobicity', 'Hydrophilicity', 'SideChainMass', 'CIDH920105', 'BHAR880101', 'CHAM820101', 'CHAM820102', - 'MyProp1', 'MyProp2', 'MyProp3'))
#> Xc1.A Xc1.R Xc1.N Xc1.D Xc1.C -#> 9.12536927 10.13929919 5.57661456 7.35099191 9.63233423 -#> Xc1.E Xc1.Q Xc1.G Xc1.H Xc1.I -#> 6.84402695 6.84402695 11.66019407 4.30920216 5.06964960 -#> Xc1.L Xc1.K Xc1.M Xc1.F Xc1.P -#> 10.89974663 5.57661456 1.77437736 4.56268464 7.60447439 -#> Xc1.S Xc1.T Xc1.W Xc1.Y Xc1.V -#> 12.67412399 6.33706199 3.29527224 6.08357951 7.09750943 -#> Xc2.lambda.1 Xc2.lambda.2 Xc2.lambda.3 Xc2.lambda.4 Xc2.lambda.5 -#> 0.02472188 0.02515055 0.02559236 0.02588471 0.02419172 -#> Xc2.lambda.6 Xc2.lambda.7 Xc2.lambda.8 Xc2.lambda.9 Xc2.lambda.10 -#> 0.02570312 0.02514005 0.02462544 0.02544711 0.02427250 -#> Xc2.lambda.11 Xc2.lambda.12 Xc2.lambda.13 Xc2.lambda.14 Xc2.lambda.15 -#> 0.02462431 0.02510916 0.02335959 0.02501099 0.02525138 -#> Xc2.lambda.16 Xc2.lambda.17 Xc2.lambda.18 Xc2.lambda.19 Xc2.lambda.20 -#> 0.02491325 0.02527924 0.02448639 0.02542024 0.02498247 -#> Xc2.lambda.21 Xc2.lambda.22 Xc2.lambda.23 Xc2.lambda.24 Xc2.lambda.25 -#> 0.02473118 0.02329787 0.02470748 0.02592993 0.02557742 -#> Xc2.lambda.26 Xc2.lambda.27 Xc2.lambda.28 Xc2.lambda.29 Xc2.lambda.30 -#> 0.02469289 0.02360989 0.02570375 0.02473739 0.02436325-
+pssmmat = extractProtPSSM(seq = x, database.path = dbpath) +dim(pssmmat) # 20 x 562 (P00750: length 562, 20 Amino Acids) +# }dbpath = tempfile('tempdb', fileext = '.fasta') +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# }# NOT RUN { +dbpath = tempfile('tempdb', fileext = '.fasta') invisible(file.copy(from = system.file('protseq/Plasminogen.fasta', package = 'Rcpi'), to = dbpath)) -pssmmat = extractProtPSSM(seq = x, database.path = dbpath)#> Error in extractProtPSSM(seq = x, database.path = dbpath): Please install makeblastdb (included in the NCBI BLAST+) or specify makeblastdb.path.#> Error in eval(expr, envir, enclos): object 'pssmmat' not found
+pssmmat = extractProtPSSM(seq = x, database.path = dbpath) +pssmacc = extractProtPSSMAcc(pssmmat, lag = 3) +tail(pssmacc) +# }dbpath = tempfile('tempdb', fileext = '.fasta') +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# }# NOT RUN { +dbpath = tempfile('tempdb', fileext = '.fasta') invisible(file.copy(from = system.file('protseq/Plasminogen.fasta', package = 'Rcpi'), to = dbpath)) -pssmmat = extractProtPSSM(seq = x, database.path = dbpath)#> Error in extractProtPSSM(seq = x, database.path = dbpath): Please install makeblastdb (included in the NCBI BLAST+) or specify makeblastdb.path.pssmacc = extractProtPSSMAcc(pssmmat, lag = 3)#> Error in extractProtPSSMAcc(pssmmat, lag = 3): object 'pssmmat' not foundtail(pssmacc)#> Error in tail(pssmacc): object 'pssmacc' not found
+pssmmat = extractProtPSSM(seq = x, database.path = dbpath) +pssmfeature = extractProtPSSMFeature(pssmmat) +head(pssmfeature) +# }dbpath = tempfile('tempdb', fileext = '.fasta') +# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +# }# NOT RUN { +dbpath = tempfile('tempdb', fileext = '.fasta') invisible(file.copy(from = system.file('protseq/Plasminogen.fasta', package = 'Rcpi'), to = dbpath)) -pssmmat = extractProtPSSM(seq = x, database.path = dbpath)#> Error in extractProtPSSM(seq = x, database.path = dbpath): Please install makeblastdb (included in the NCBI BLAST+) or specify makeblastdb.path.pssmfeature = extractProtPSSMFeature(pssmmat)#> Error in as.vector(1/(1 + exp(pssmmat))): object 'pssmmat' not foundhead(pssmfeature)#> Error in head(pssmfeature): object 'pssmfeature' not found
+#> Schneider.Xr.A Schneider.Xr.R Schneider.Xr.N Schneider.Xr.D Schneider.Xr.C -#> 6.096218e-02 6.773576e-02 3.725467e-02 4.910842e-02 6.434897e-02 -#> Schneider.Xr.E Schneider.Xr.Q Schneider.Xr.G Schneider.Xr.H Schneider.Xr.I -#> 4.572164e-02 4.572164e-02 7.789612e-02 2.878770e-02 3.386788e-02 -#> Schneider.Xr.L Schneider.Xr.K Schneider.Xr.M Schneider.Xr.F Schneider.Xr.P -#> 7.281594e-02 3.725467e-02 1.185376e-02 3.048109e-02 5.080182e-02 -#> Schneider.Xr.S Schneider.Xr.T Schneider.Xr.W Schneider.Xr.Y Schneider.Xr.V -#> 8.466970e-02 4.233485e-02 2.201412e-02 4.064145e-02 4.741503e-02 -#> Grantham.Xr.A Grantham.Xr.R Grantham.Xr.N Grantham.Xr.D Grantham.Xr.C -#> 1.835033e-06 2.038926e-06 1.121409e-06 1.478221e-06 1.936980e-06 -#> Grantham.Xr.E Grantham.Xr.Q Grantham.Xr.G Grantham.Xr.H Grantham.Xr.I -#> 1.376275e-06 1.376275e-06 2.344765e-06 8.665435e-07 1.019463e-06 -#> Grantham.Xr.L Grantham.Xr.K Grantham.Xr.M Grantham.Xr.F Grantham.Xr.P -#> 2.191845e-06 1.121409e-06 3.568120e-07 9.175167e-07 1.529194e-06 -#> Grantham.Xr.S Grantham.Xr.T Grantham.Xr.W Grantham.Xr.Y Grantham.Xr.V -#> 2.548657e-06 1.274329e-06 6.626509e-07 1.223356e-06 1.427248e-06 -#> Schneider.Xd.1 Schneider.Xd.2 Schneider.Xd.3 Schneider.Xd.4 Schneider.Xd.5 -#> 3.457972e-02 3.384600e-02 3.502111e-02 3.344162e-02 3.273951e-02 -#> Schneider.Xd.6 Schneider.Xd.7 Schneider.Xd.8 Schneider.Xd.9 Schneider.Xd.10 -#> 3.525537e-02 3.311390e-02 3.403364e-02 3.331093e-02 3.285068e-02 -#> Schneider.Xd.11 Schneider.Xd.12 Schneider.Xd.13 Schneider.Xd.14 Schneider.Xd.15 -#> 3.381760e-02 3.470422e-02 3.166883e-02 3.360882e-02 3.479121e-02 -#> Schneider.Xd.16 Schneider.Xd.17 Schneider.Xd.18 Schneider.Xd.19 Schneider.Xd.20 -#> 3.270408e-02 3.172623e-02 3.225829e-02 3.435647e-02 3.361893e-02 -#> Schneider.Xd.21 Schneider.Xd.22 Schneider.Xd.23 Schneider.Xd.24 Schneider.Xd.25 -#> 3.236099e-02 3.132904e-02 3.217206e-02 3.432701e-02 3.414334e-02 -#> Schneider.Xd.26 Schneider.Xd.27 Schneider.Xd.28 Schneider.Xd.29 Schneider.Xd.30 -#> 3.294954e-02 3.149609e-02 3.456720e-02 3.237140e-02 3.114275e-02 -#> Grantham.Xd.1 Grantham.Xd.2 Grantham.Xd.3 Grantham.Xd.4 Grantham.Xd.5 -#> 3.402298e-02 3.446605e-02 3.638918e-02 3.439801e-02 3.206838e-02 -#> Grantham.Xd.6 Grantham.Xd.7 Grantham.Xd.8 Grantham.Xd.9 Grantham.Xd.10 -#> 3.486488e-02 3.361253e-02 3.341875e-02 3.374516e-02 3.451195e-02 -#> Grantham.Xd.11 Grantham.Xd.12 Grantham.Xd.13 Grantham.Xd.14 Grantham.Xd.15 -#> 3.311057e-02 3.499580e-02 3.209915e-02 3.312361e-02 3.372162e-02 -#> Grantham.Xd.16 Grantham.Xd.17 Grantham.Xd.18 Grantham.Xd.19 Grantham.Xd.20 -#> 3.350302e-02 3.348467e-02 3.147055e-02 3.349358e-02 3.298629e-02 -#> Grantham.Xd.21 Grantham.Xd.22 Grantham.Xd.23 Grantham.Xd.24 Grantham.Xd.25 -#> 3.293706e-02 3.027516e-02 3.329628e-02 3.390974e-02 3.303396e-02 -#> Grantham.Xd.26 Grantham.Xd.27 Grantham.Xd.28 Grantham.Xd.29 Grantham.Xd.30 -#> 3.253250e-02 3.199340e-02 3.332438e-02 3.284195e-02 3.236875e-02-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtQSO(x) + +# }
+#> Schneider.lag1 Schneider.lag2 Schneider.lag3 Schneider.lag4 Schneider.lag5 -#> 204.2036 199.8708 206.8102 197.4828 193.3366 -#> Schneider.lag6 Schneider.lag7 Schneider.lag8 Schneider.lag9 Schneider.lag10 -#> 208.1936 195.5476 200.9789 196.7110 193.9931 -#> Schneider.lag11 Schneider.lag12 Schneider.lag13 Schneider.lag14 Schneider.lag15 -#> 199.7031 204.9389 187.0140 198.4702 205.4526 -#> Schneider.lag16 Schneider.lag17 Schneider.lag18 Schneider.lag19 Schneider.lag20 -#> 193.1274 187.3529 190.4949 202.8853 198.5299 -#> Schneider.lag21 Schneider.lag22 Schneider.lag23 Schneider.lag24 Schneider.lag25 -#> 191.1013 185.0074 189.9857 202.7113 201.6267 -#> Schneider.lag26 Schneider.lag27 Schneider.lag28 Schneider.lag29 Schneider.lag30 -#> 194.5770 185.9939 204.1297 191.1629 183.9073 -#> Grantham.lag1 Grantham.lag2 Grantham.lag3 Grantham.lag4 Grantham.lag5 -#> 6674686.0000 6761609.0000 7138892.0000 6748261.0000 6291229.0000 -#> Grantham.lag6 Grantham.lag7 Grantham.lag8 Grantham.lag9 Grantham.lag10 -#> 6839853.0000 6594164.0000 6556148.0000 6620183.0000 6770614.0000 -#> Grantham.lag11 Grantham.lag12 Grantham.lag13 Grantham.lag14 Grantham.lag15 -#> 6495689.0000 6865537.0000 6297267.0000 6498247.0000 6615566.0000 -#> Grantham.lag16 Grantham.lag17 Grantham.lag18 Grantham.lag19 Grantham.lag20 -#> 6572680.0000 6569081.0000 6173947.0000 6570829.0000 6471308.0000 -#> Grantham.lag21 Grantham.lag22 Grantham.lag23 Grantham.lag24 Grantham.lag25 -#> 6461649.0000 5939432.0000 6532121.0000 6652472.0000 6480660.0000 -#> Grantham.lag26 Grantham.lag27 Grantham.lag28 Grantham.lag29 Grantham.lag30 -#> 6382281.0000 6276521.0000 6537634.0000 6442991.0000 6350157.0000-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtSOCN(x) + +# }
+#> AAA RAA NAA DAA CAA EAA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QAA GAA HAA IAA LAA KAA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MAA FAA PAA SAA TAA WAA -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YAA VAA ARA RRA NRA DRA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CRA ERA QRA GRA HRA IRA -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> LRA KRA MRA FRA PRA SRA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TRA WRA YRA VRA ANA RNA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NNA DNA CNA ENA QNA GNA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HNA INA LNA KNA MNA FNA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PNA SNA TNA WNA YNA VNA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ADA RDA NDA DDA CDA EDA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QDA GDA HDA IDA LDA KDA -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> MDA FDA PDA SDA TDA WDA -#> 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YDA VDA ACA RCA NCA DCA -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> CCA ECA QCA GCA HCA ICA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LCA KCA MCA FCA PCA SCA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TCA WCA YCA VCA AEA REA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NEA DEA CEA EEA QEA GEA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HEA IEA LEA KEA MEA FEA -#> 0.001785714 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> PEA SEA TEA WEA YEA VEA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AQA RQA NQA DQA CQA EQA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QQA GQA HQA IQA LQA KQA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MQA FQA PQA SQA TQA WQA -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 -#> YQA VQA AGA RGA NGA DGA -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> CGA EGA QGA GGA HGA IGA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LGA KGA MGA FGA PGA SGA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.003571429 -#> TGA WGA YGA VGA AHA RHA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NHA DHA CHA EHA QHA GHA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HHA IHA LHA KHA MHA FHA -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> PHA SHA THA WHA YHA VHA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AIA RIA NIA DIA CIA EIA -#> 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 -#> QIA GIA HIA IIA LIA KIA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MIA FIA PIA SIA TIA WIA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YIA VIA ALA RLA NLA DLA -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CLA ELA QLA GLA HLA ILA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LLA KLA MLA FLA PLA SLA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TLA WLA YLA VLA AKA RKA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NKA DKA CKA EKA QKA GKA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HKA IKA LKA KKA MKA FKA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> PKA SKA TKA WKA YKA VKA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AMA RMA NMA DMA CMA EMA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMA GMA HMA IMA LMA KMA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMA FMA PMA SMA TMA WMA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YMA VMA AFA RFA NFA DFA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFA EFA QFA GFA HFA IFA -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 -#> LFA KFA MFA FFA PFA SFA -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TFA WFA YFA VFA APA RPA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NPA DPA CPA EPA QPA GPA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HPA IPA LPA KPA MPA FPA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PPA SPA TPA WPA YPA VPA -#> 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> ASA RSA NSA DSA CSA ESA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QSA GSA HSA ISA LSA KSA -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 0.000000000 -#> MSA FSA PSA SSA TSA WSA -#> 0.000000000 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 -#> YSA VSA ATA RTA NTA DTA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CTA ETA QTA GTA HTA ITA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LTA KTA MTA FTA PTA STA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TTA WTA YTA VTA AWA RWA -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> NWA DWA CWA EWA QWA GWA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HWA IWA LWA KWA MWA FWA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PWA SWA TWA WWA YWA VWA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AYA RYA NYA DYA CYA EYA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QYA GYA HYA IYA LYA KYA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MYA FYA PYA SYA TYA WYA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YYA VYA AVA RVA NVA DVA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CVA EVA QVA GVA HVA IVA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LVA KVA MVA FVA PVA SVA -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TVA WVA YVA VVA AAR RAR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NAR DAR CAR EAR QAR GAR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> HAR IAR LAR KAR MAR FAR -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PAR SAR TAR WAR YAR VAR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ARR RRR NRR DRR CRR ERR -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QRR GRR HRR IRR LRR KRR -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> MRR FRR PRR SRR TRR WRR -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> YRR VRR ANR RNR NNR DNR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CNR ENR QNR GNR HNR INR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LNR KNR MNR FNR PNR SNR -#> 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> TNR WNR YNR VNR ADR RDR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NDR DDR CDR EDR QDR GDR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HDR IDR LDR KDR MDR FDR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PDR SDR TDR WDR YDR VDR -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ACR RCR NCR DCR CCR ECR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QCR GCR HCR ICR LCR KCR -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> MCR FCR PCR SCR TCR WCR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YCR VCR AER RER NER DER -#> 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CER EER QER GER HER IER -#> 0.000000000 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 -#> LER KER MER FER PER SER -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TER WER YER VER AQR RQR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NQR DQR CQR EQR QQR GQR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HQR IQR LQR KQR MQR FQR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PQR SQR TQR WQR YQR VQR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AGR RGR NGR DGR CGR EGR -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> QGR GGR HGR IGR LGR KGR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> MGR FGR PGR SGR TGR WGR -#> 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 -#> YGR VGR AHR RHR NHR DHR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CHR EHR QHR GHR HHR IHR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LHR KHR MHR FHR PHR SHR -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> THR WHR YHR VHR AIR RIR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> NIR DIR CIR EIR QIR GIR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HIR IIR LIR KIR MIR FIR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PIR SIR TIR WIR YIR VIR -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> ALR RLR NLR DLR CLR ELR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QLR GLR HLR ILR LLR KLR -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MLR FLR PLR SLR TLR WLR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> YLR VLR AKR RKR NKR DKR -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> CKR EKR QKR GKR HKR IKR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LKR KKR MKR FKR PKR SKR -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> TKR WKR YKR VKR AMR RMR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NMR DMR CMR EMR QMR GMR -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HMR IMR LMR KMR MMR FMR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PMR SMR TMR WMR YMR VMR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AFR RFR NFR DFR CFR EFR -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QFR GFR HFR IFR LFR KFR -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MFR FFR PFR SFR TFR WFR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YFR VFR APR RPR NPR DPR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CPR EPR QPR GPR HPR IPR -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> LPR KPR MPR FPR PPR SPR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TPR WPR YPR VPR ASR RSR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NSR DSR CSR ESR QSR GSR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HSR ISR LSR KSR MSR FSR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PSR SSR TSR WSR YSR VSR -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> ATR RTR NTR DTR CTR ETR -#> 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 -#> QTR GTR HTR ITR LTR KTR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MTR FTR PTR STR TTR WTR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YTR VTR AWR RWR NWR DWR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CWR EWR QWR GWR HWR IWR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LWR KWR MWR FWR PWR SWR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TWR WWR YWR VWR AYR RYR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> NYR DYR CYR EYR QYR GYR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HYR IYR LYR KYR MYR FYR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PYR SYR TYR WYR YYR VYR -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> AVR RVR NVR DVR CVR EVR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QVR GVR HVR IVR LVR KVR -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> MVR FVR PVR SVR TVR WVR -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YVR VVR AAN RAN NAN DAN -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> CAN EAN QAN GAN HAN IAN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> LAN KAN MAN FAN PAN SAN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TAN WAN YAN VAN ARN RRN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NRN DRN CRN ERN QRN GRN -#> 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 -#> HRN IRN LRN KRN MRN FRN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PRN SRN TRN WRN YRN VRN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ANN RNN NNN DNN CNN ENN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QNN GNN HNN INN LNN KNN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MNN FNN PNN SNN TNN WNN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YNN VNN ADN RDN NDN DDN -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> CDN EDN QDN GDN HDN IDN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LDN KDN MDN FDN PDN SDN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TDN WDN YDN VDN ACN RCN -#> 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> NCN DCN CCN ECN QCN GCN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HCN ICN LCN KCN MCN FCN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PCN SCN TCN WCN YCN VCN -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> AEN REN NEN DEN CEN EEN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QEN GEN HEN IEN LEN KEN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MEN FEN PEN SEN TEN WEN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YEN VEN AQN RQN NQN DQN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CQN EQN QQN GQN HQN IQN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LQN KQN MQN FQN PQN SQN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TQN WQN YQN VQN AGN RGN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NGN DGN CGN EGN QGN GGN -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> HGN IGN LGN KGN MGN FGN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 -#> PGN SGN TGN WGN YGN VGN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AHN RHN NHN DHN CHN EHN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QHN GHN HHN IHN LHN KHN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> MHN FHN PHN SHN THN WHN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YHN VHN AIN RIN NIN DIN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CIN EIN QIN GIN HIN IIN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LIN KIN MIN FIN PIN SIN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TIN WIN YIN VIN ALN RLN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NLN DLN CLN ELN QLN GLN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HLN ILN LLN KLN MLN FLN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PLN SLN TLN WLN YLN VLN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AKN RKN NKN DKN CKN EKN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QKN GKN HKN IKN LKN KKN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> MKN FKN PKN SKN TKN WKN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YKN VKN AMN RMN NMN DMN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CMN EMN QMN GMN HMN IMN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LMN KMN MMN FMN PMN SMN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TMN WMN YMN VMN AFN RFN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NFN DFN CFN EFN QFN GFN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HFN IFN LFN KFN MFN FFN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PFN SFN TFN WFN YFN VFN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> APN RPN NPN DPN CPN EPN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QPN GPN HPN IPN LPN KPN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MPN FPN PPN SPN TPN WPN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YPN VPN ASN RSN NSN DSN -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> CSN ESN QSN GSN HSN ISN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LSN KSN MSN FSN PSN SSN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TSN WSN YSN VSN ATN RTN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NTN DTN CTN ETN QTN GTN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HTN ITN LTN KTN MTN FTN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PTN STN TTN WTN YTN VTN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> AWN RWN NWN DWN CWN EWN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QWN GWN HWN IWN LWN KWN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MWN FWN PWN SWN TWN WWN -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YWN VWN AYN RYN NYN DYN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CYN EYN QYN GYN HYN IYN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LYN KYN MYN FYN PYN SYN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TYN WYN YYN VYN AVN RVN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NVN DVN CVN EVN QVN GVN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HVN IVN LVN KVN MVN FVN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PVN SVN TVN WVN YVN VVN -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AAD RAD NAD DAD CAD EAD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QAD GAD HAD IAD LAD KAD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MAD FAD PAD SAD TAD WAD -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> YAD VAD ARD RRD NRD DRD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> CRD ERD QRD GRD HRD IRD -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> LRD KRD MRD FRD PRD SRD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TRD WRD YRD VRD AND RND -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NND DND CND END QND GND -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> HND IND LND KND MND FND -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PND SND TND WND YND VND -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ADD RDD NDD DDD CDD EDD -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> QDD GDD HDD IDD LDD KDD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MDD FDD PDD SDD TDD WDD -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> YDD VDD ACD RCD NCD DCD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CCD ECD QCD GCD HCD ICD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LCD KCD MCD FCD PCD SCD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TCD WCD YCD VCD AED RED -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> NED DED CED EED QED GED -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HED IED LED KED MED FED -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PED SED TED WED YED VED -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> AQD RQD NQD DQD CQD EQD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QQD GQD HQD IQD LQD KQD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MQD FQD PQD SQD TQD WQD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YQD VQD AGD RGD NGD DGD -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 -#> CGD EGD QGD GGD HGD IGD -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> LGD KGD MGD FGD PGD SGD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TGD WGD YGD VGD AHD RHD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NHD DHD CHD EHD QHD GHD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HHD IHD LHD KHD MHD FHD -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PHD SHD THD WHD YHD VHD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AID RID NID DID CID EID 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0.000000000 -#> AMD RMD NMD DMD CMD EMD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMD GMD HMD IMD LMD KMD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMD FMD PMD SMD TMD WMD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YMD VMD AFD RFD NFD DFD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFD EFD QFD GFD HFD IFD -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> LFD KFD MFD FFD PFD SFD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TFD WFD YFD VFD APD RPD -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> NPD DPD CPD EPD QPD GPD -#> 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HPD IPD LPD KPD MPD FPD -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PPD SPD TPD WPD YPD VPD -#> 0.000000000 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-#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YQQ VQQ AGQ RGQ NGQ DGQ -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CGQ EGQ QGQ GGQ HGQ IGQ -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LGQ KGQ MGQ FGQ PGQ SGQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TGQ WGQ YGQ VGQ AHQ RHQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NHQ DHQ CHQ EHQ QHQ GHQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> HHQ IHQ LHQ KHQ MHQ FHQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PHQ SHQ THQ WHQ YHQ VHQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AIQ RIQ NIQ DIQ CIQ EIQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QIQ GIQ HIQ IIQ LIQ KIQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MIQ FIQ PIQ SIQ TIQ WIQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YIQ VIQ ALQ RLQ NLQ DLQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> CLQ ELQ QLQ GLQ HLQ ILQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LLQ KLQ MLQ FLQ PLQ SLQ -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TLQ WLQ YLQ VLQ AKQ RKQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NKQ DKQ CKQ EKQ QKQ GKQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HKQ IKQ LKQ KKQ MKQ FKQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PKQ SKQ TKQ WKQ YKQ VKQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AMQ RMQ NMQ DMQ CMQ EMQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMQ GMQ HMQ IMQ LMQ KMQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMQ FMQ PMQ SMQ TMQ WMQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YMQ VMQ AFQ RFQ NFQ DFQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFQ EFQ QFQ GFQ HFQ IFQ -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LFQ KFQ MFQ FFQ PFQ SFQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TFQ WFQ YFQ VFQ APQ RPQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NPQ DPQ CPQ EPQ QPQ GPQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.001785714 -#> HPQ IPQ LPQ KPQ MPQ FPQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PPQ SPQ TPQ WPQ YPQ VPQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ASQ RSQ NSQ DSQ CSQ ESQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QSQ GSQ HSQ ISQ LSQ KSQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MSQ FSQ PSQ SSQ TSQ WSQ -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> YSQ VSQ ATQ RTQ NTQ DTQ -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CTQ ETQ QTQ GTQ HTQ ITQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LTQ KTQ MTQ FTQ PTQ STQ -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> TTQ WTQ YTQ VTQ AWQ RWQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NWQ DWQ CWQ EWQ QWQ GWQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HWQ IWQ LWQ KWQ MWQ FWQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PWQ SWQ TWQ WWQ YWQ VWQ -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AYQ RYQ NYQ DYQ CYQ EYQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QYQ GYQ HYQ IYQ LYQ KYQ -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> MYQ FYQ PYQ SYQ TYQ WYQ -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YYQ VYQ AVQ RVQ NVQ DVQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CVQ EVQ QVQ GVQ HVQ IVQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LVQ KVQ MVQ FVQ PVQ SVQ -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TVQ WVQ YVQ VVQ AAG RAG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NAG DAG CAG EAG QAG GAG -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HAG IAG LAG KAG MAG FAG -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 -#> PAG SAG TAG WAG YAG VAG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ARG RRG NRG DRG CRG ERG -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QRG GRG HRG IRG LRG KRG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> MRG FRG PRG SRG TRG WRG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YRG VRG ANG RNG NNG DNG -#> 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CNG ENG QNG GNG HNG ING -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> LNG KNG MNG FNG PNG SNG -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> TNG WNG YNG VNG ADG RDG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NDG DDG CDG EDG QDG GDG -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HDG IDG LDG KDG MDG FDG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PDG SDG TDG WDG YDG VDG -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ACG RCG NCG DCG CCG ECG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QCG GCG HCG ICG LCG KCG -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.003571429 0.000000000 -#> MCG FCG PCG SCG TCG WCG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> YCG VCG AEG REG NEG DEG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CEG EEG QEG GEG HEG IEG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LEG KEG MEG FEG PEG SEG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.001785714 -#> TEG WEG YEG VEG AQG RQG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NQG DQG CQG EQG QQG GQG -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> HQG IQG LQG KQG MQG FQG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PQG SQG TQG WQG YQG VQG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AGG RGG NGG DGG CGG EGG -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> QGG GGG HGG IGG LGG KGG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> MGG FGG PGG SGG TGG WGG -#> 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 -#> YGG VGG AHG RHG NHG DHG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CHG EHG QHG GHG HHG IHG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LHG KHG MHG FHG PHG SHG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> THG WHG YHG VHG AIG RIG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NIG DIG CIG EIG QIG GIG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HIG IIG LIG KIG MIG FIG -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PIG SIG TIG WIG YIG VIG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ALG RLG NLG DLG CLG ELG -#> 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QLG GLG HLG ILG LLG KLG -#> 0.000000000 0.005357143 0.000000000 0.001785714 0.000000000 0.000000000 -#> MLG FLG PLG SLG TLG WLG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YLG VLG AKG RKG NKG DKG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CKG EKG QKG GKG HKG IKG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> LKG KKG MKG FKG PKG SKG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TKG WKG YKG VKG AMG RMG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NMG DMG CMG EMG QMG GMG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HMG IMG LMG KMG MMG FMG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PMG SMG TMG WMG YMG VMG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AFG RFG NFG DFG CFG EFG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QFG GFG HFG IFG LFG KFG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MFG FFG PFG SFG TFG WFG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YFG VFG APG RPG NPG DPG -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CPG EPG QPG GPG HPG IPG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LPG KPG MPG FPG PPG SPG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TPG WPG YPG VPG ASG RSG -#> 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 0.001785714 -#> NSG DSG CSG ESG QSG GSG -#> 0.001785714 0.001785714 0.000000000 0.003571429 0.000000000 0.000000000 -#> HSG ISG LSG KSG MSG FSG -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PSG SSG TSG WSG YSG VSG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> ATG RTG NTG DTG CTG ETG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QTG GTG HTG ITG LTG KTG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MTG FTG PTG STG TTG WTG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YTG VTG AWG RWG NWG DWG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CWG EWG QWG GWG HWG IWG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LWG KWG MWG FWG PWG SWG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TWG WWG YWG VWG AYG RYG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NYG DYG CYG EYG QYG GYG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> HYG IYG LYG KYG MYG FYG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PYG SYG TYG WYG YYG VYG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AVG RVG NVG DVG CVG EVG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QVG GVG HVG IVG LVG KVG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> MVG FVG PVG SVG TVG WVG -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YVG VVG AAH RAH NAH DAH -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CAH EAH QAH GAH HAH IAH -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> LAH KAH MAH FAH PAH SAH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TAH WAH YAH VAH ARH RRH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NRH DRH CRH ERH QRH GRH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HRH IRH LRH KRH MRH FRH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PRH SRH TRH WRH YRH VRH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ANH RNH NNH DNH CNH ENH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QNH GNH HNH INH LNH KNH -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MNH FNH PNH SNH TNH WNH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YNH VNH ADH RDH NDH DDH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CDH EDH QDH GDH HDH IDH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LDH KDH MDH FDH PDH SDH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TDH WDH YDH VDH ACH RCH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NCH DCH CCH ECH QCH GCH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> HCH ICH LCH KCH MCH FCH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PCH SCH TCH WCH YCH VCH -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> AEH REH NEH DEH CEH EEH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QEH GEH HEH IEH LEH KEH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MEH FEH PEH SEH TEH WEH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YEH VEH AQH RQH NQH DQH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CQH EQH QQH GQH HQH IQH -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> LQH KQH MQH FQH PQH SQH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TQH WQH YQH VQH AGH RGH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NGH DGH CGH EGH QGH GGH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HGH IGH LGH KGH MGH FGH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PGH SGH TGH WGH YGH VGH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AHH RHH NHH DHH CHH EHH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QHH GHH HHH IHH LHH KHH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MHH FHH PHH SHH THH WHH -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YHH VHH AIH RIH NIH DIH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CIH EIH QIH GIH HIH IIH -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> LIH KIH MIH FIH PIH SIH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TIH WIH YIH VIH ALH RLH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NLH DLH CLH ELH QLH GLH -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HLH ILH LLH KLH MLH FLH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PLH SLH TLH WLH YLH VLH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AKH RKH NKH DKH CKH EKH -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QKH GKH HKH IKH LKH KKH -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> MKH FKH PKH SKH TKH WKH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YKH VKH AMH RMH NMH DMH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CMH EMH QMH GMH HMH IMH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LMH KMH MMH FMH PMH SMH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TMH WMH YMH VMH AFH RFH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NFH DFH CFH EFH QFH GFH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HFH IFH LFH KFH MFH FFH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PFH SFH TFH WFH YFH VFH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> APH RPH NPH DPH CPH EPH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QPH GPH HPH IPH LPH KPH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MPH FPH PPH SPH TPH WPH -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YPH VPH ASH RSH NSH DSH -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CSH ESH QSH GSH HSH ISH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LSH KSH MSH FSH PSH SSH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TSH WSH YSH VSH ATH RTH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NTH DTH CTH ETH QTH GTH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> HTH ITH LTH KTH MTH FTH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PTH STH TTH WTH YTH VTH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AWH RWH NWH DWH CWH EWH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QWH GWH HWH IWH LWH KWH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MWH FWH PWH SWH TWH WWH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YWH VWH AYH RYH NYH DYH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CYH EYH QYH GYH HYH IYH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LYH KYH MYH FYH PYH SYH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TYH WYH YYH VYH AVH RVH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NVH DVH CVH EVH QVH GVH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HVH IVH LVH KVH MVH FVH -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> PVH SVH TVH WVH YVH VVH -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AAI RAI NAI DAI CAI EAI -#> 0.001785714 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> QAI GAI HAI IAI LAI KAI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MAI FAI PAI SAI TAI WAI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YAI VAI ARI RRI NRI DRI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CRI ERI QRI GRI HRI IRI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LRI KRI MRI FRI PRI SRI -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> TRI WRI YRI VRI ANI RNI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NNI DNI CNI ENI QNI GNI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HNI INI LNI KNI MNI FNI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PNI SNI TNI WNI YNI VNI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ADI RDI NDI DDI CDI EDI -#> 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QDI GDI HDI IDI LDI KDI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MDI FDI PDI SDI TDI WDI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YDI VDI ACI RCI NCI DCI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CCI ECI QCI GCI HCI ICI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LCI KCI MCI FCI PCI SCI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TCI WCI YCI VCI AEI REI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NEI DEI CEI EEI QEI GEI -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> HEI IEI LEI KEI MEI FEI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PEI SEI TEI WEI YEI VEI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AQI RQI NQI DQI CQI EQI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QQI GQI HQI IQI LQI KQI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MQI FQI PQI SQI TQI WQI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YQI VQI AGI RGI NGI DGI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CGI EGI QGI GGI HGI IGI -#> 0.000000000 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 -#> LGI KGI MGI FGI PGI SGI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TGI WGI YGI VGI AHI RHI -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> NHI DHI CHI EHI QHI GHI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HHI IHI LHI KHI MHI FHI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PHI SHI THI WHI YHI VHI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AII RII NII DII CII EII -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QII GII HII III LII KII -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MII FII PII SII TII WII -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YII VII ALI RLI NLI DLI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CLI ELI QLI GLI HLI ILI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.003571429 -#> LLI KLI MLI FLI PLI SLI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TLI WLI YLI VLI AKI RKI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NKI DKI CKI EKI QKI GKI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HKI IKI LKI KKI MKI FKI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PKI SKI TKI WKI YKI VKI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AMI RMI NMI DMI CMI EMI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMI GMI HMI IMI LMI KMI -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMI FMI PMI SMI TMI WMI -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YMI VMI AFI RFI NFI DFI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFI EFI QFI GFI HFI IFI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LFI KFI MFI FFI PFI SFI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TFI WFI YFI VFI API RPI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NPI DPI CPI EPI QPI GPI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HPI IPI LPI KPI MPI FPI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PPI SPI TPI WPI YPI VPI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ASI RSI NSI DSI CSI ESI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QSI GSI HSI ISI LSI KSI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MSI FSI PSI SSI TSI WSI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YSI VSI ATI RTI NTI DTI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CTI ETI QTI GTI HTI ITI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LTI KTI MTI FTI PTI STI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TTI WTI YTI VTI AWI RWI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NWI DWI CWI EWI QWI GWI -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> HWI IWI LWI KWI MWI FWI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PWI SWI TWI WWI YWI VWI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AYI RYI NYI DYI CYI EYI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QYI GYI HYI IYI LYI KYI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> MYI FYI PYI SYI TYI WYI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YYI VYI AVI RVI NVI DVI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CVI EVI QVI GVI HVI IVI -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> LVI KVI MVI FVI PVI SVI -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TVI WVI YVI VVI AAL RAL -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NAL DAL CAL EAL QAL GAL -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.003571429 0.000000000 -#> HAL IAL LAL KAL MAL FAL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> PAL SAL TAL WAL YAL VAL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> ARL RRL NRL DRL CRL ERL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> QRL GRL HRL IRL LRL KRL -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> MRL FRL PRL SRL TRL WRL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YRL VRL ANL RNL NNL DNL -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> CNL ENL QNL GNL HNL INL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LNL KNL MNL FNL PNL SNL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TNL WNL YNL VNL ADL RDL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> NDL DDL CDL EDL QDL GDL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HDL IDL LDL KDL MDL FDL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PDL SDL TDL WDL YDL VDL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ACL RCL NCL DCL CCL ECL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QCL GCL HCL ICL LCL KCL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MCL FCL PCL SCL TCL WCL -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YCL VCL AEL REL NEL DEL -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> CEL EEL QEL GEL HEL IEL -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LEL KEL MEL FEL PEL SEL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TEL WEL YEL VEL AQL RQL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NQL DQL CQL EQL QQL GQL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HQL IQL LQL KQL MQL FQL -#> 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 -#> PQL SQL TQL WQL YQL VQL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AGL RGL NGL DGL CGL EGL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 0.000000000 -#> QGL GGL HGL IGL LGL KGL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.003571429 0.000000000 -#> MGL FGL PGL SGL TGL WGL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> YGL VGL AHL RHL NHL DHL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CHL EHL QHL GHL HHL IHL -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> LHL KHL MHL FHL PHL SHL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> THL WHL YHL VHL AIL RIL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NIL DIL CIL EIL QIL GIL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> HIL IIL LIL KIL MIL FIL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> PIL SIL TIL WIL YIL VIL -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 -#> ALL RLL NLL DLL CLL ELL -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QLL GLL HLL ILL LLL KLL -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> MLL FLL PLL SLL TLL WLL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YLL VLL AKL RKL NKL DKL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> CKL EKL QKL GKL HKL IKL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LKL KKL MKL FKL PKL SKL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TKL WKL YKL VKL AML RML -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NML DML CML EML QML GML -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HML IML LML KML MML FML -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PML SML TML WML YML VML -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AFL RFL NFL DFL CFL EFL -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QFL GFL HFL IFL LFL KFL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MFL FFL PFL SFL TFL WFL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YFL VFL APL RPL NPL DPL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CPL EPL QPL GPL HPL IPL -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> LPL KPL MPL FPL PPL SPL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TPL WPL YPL VPL ASL RSL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NSL DSL CSL ESL QSL GSL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HSL ISL LSL KSL MSL FSL -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PSL SSL TSL WSL YSL VSL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ATL RTL NTL DTL CTL ETL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QTL GTL HTL ITL LTL KTL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MTL FTL PTL STL TTL WTL -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YTL VTL AWL RWL NWL DWL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CWL EWL QWL GWL HWL IWL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LWL KWL MWL FWL PWL SWL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TWL WWL YWL VWL AYL RYL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NYL DYL CYL EYL QYL GYL -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HYL IYL LYL KYL MYL FYL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PYL SYL TYL WYL YYL VYL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AVL RVL NVL DVL CVL EVL -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> QVL GVL HVL IVL LVL KVL -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> MVL FVL PVL SVL TVL WVL -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YVL VVL AAK RAK NAK DAK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> CAK EAK QAK GAK HAK IAK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LAK KAK MAK FAK PAK SAK -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> TAK WAK YAK VAK ARK RRK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NRK DRK CRK ERK QRK GRK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HRK IRK LRK KRK MRK FRK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PRK SRK TRK WRK YRK VRK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ANK RNK NNK DNK CNK ENK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QNK GNK HNK INK LNK KNK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MNK FNK PNK SNK TNK WNK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YNK VNK ADK RDK NDK DDK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CDK EDK QDK GDK HDK IDK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LDK KDK MDK FDK PDK SDK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TDK WDK YDK VDK ACK RCK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NCK DCK CCK ECK QCK GCK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HCK ICK LCK KCK MCK FCK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PCK SCK TCK WCK YCK VCK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AEK REK NEK DEK CEK EEK -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> QEK GEK HEK IEK LEK KEK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MEK FEK PEK SEK TEK WEK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YEK VEK AQK RQK NQK DQK -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> CQK EQK QQK GQK HQK IQK -#> 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 -#> LQK KQK MQK FQK PQK SQK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TQK WQK YQK VQK AGK RGK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 -#> NGK DGK CGK EGK QGK GGK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HGK IGK LGK KGK MGK FGK -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> PGK SGK TGK WGK YGK VGK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> AHK RHK NHK DHK CHK EHK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QHK GHK HHK IHK LHK KHK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MHK FHK PHK SHK THK WHK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YHK VHK AIK RIK NIK DIK -#> 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 -#> CIK EIK QIK GIK HIK IIK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LIK KIK MIK FIK PIK SIK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TIK WIK YIK VIK ALK RLK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> NLK DLK CLK ELK QLK GLK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> HLK ILK LLK KLK MLK FLK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PLK SLK TLK WLK YLK VLK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> AKK RKK NKK DKK CKK EKK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QKK GKK HKK IKK LKK KKK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MKK FKK PKK SKK TKK WKK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YKK VKK AMK RMK NMK DMK -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CMK EMK QMK GMK HMK IMK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LMK KMK MMK FMK PMK SMK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TMK WMK YMK VMK AFK RFK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NFK DFK CFK EFK QFK GFK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HFK IFK LFK KFK MFK FFK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PFK SFK TFK WFK YFK VFK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> APK RPK NPK DPK CPK EPK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QPK GPK HPK IPK LPK KPK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MPK FPK PPK SPK TPK WPK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YPK VPK ASK RSK NSK DSK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> CSK ESK QSK GSK HSK ISK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LSK KSK MSK FSK PSK SSK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TSK WSK YSK VSK ATK RTK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NTK DTK CTK ETK QTK GTK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HTK ITK LTK KTK MTK FTK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PTK STK TTK WTK YTK VTK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> AWK RWK NWK DWK CWK EWK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QWK GWK HWK IWK LWK KWK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MWK FWK PWK SWK TWK WWK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YWK VWK AYK RYK NYK DYK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CYK EYK QYK GYK HYK IYK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LYK KYK MYK FYK PYK SYK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TYK WYK YYK VYK AVK RVK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NVK DVK CVK EVK QVK GVK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HVK IVK LVK KVK MVK FVK -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PVK SVK TVK WVK YVK VVK -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AAM RAM NAM DAM CAM EAM -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> QAM GAM HAM IAM LAM KAM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MAM FAM PAM SAM TAM WAM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YAM VAM ARM RRM NRM DRM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CRM ERM QRM GRM HRM IRM -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> LRM KRM MRM FRM PRM SRM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TRM WRM YRM VRM ANM RNM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NNM DNM CNM ENM QNM GNM -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> HNM INM LNM KNM MNM FNM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PNM SNM TNM WNM YNM VNM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ADM RDM NDM DDM CDM EDM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QDM GDM HDM IDM LDM KDM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MDM FDM PDM SDM TDM WDM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YDM VDM ACM RCM NCM DCM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CCM ECM QCM GCM HCM ICM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LCM KCM MCM FCM PCM SCM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TCM WCM YCM VCM AEM REM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NEM DEM CEM EEM QEM GEM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HEM IEM LEM KEM MEM FEM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PEM SEM TEM WEM YEM VEM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AQM RQM NQM DQM CQM EQM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QQM GQM HQM IQM LQM KQM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MQM FQM PQM SQM TQM WQM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> YQM VQM AGM RGM NGM DGM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CGM EGM QGM GGM HGM IGM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LGM KGM MGM FGM PGM SGM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TGM WGM YGM VGM AHM RHM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NHM DHM CHM EHM QHM GHM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HHM IHM LHM KHM MHM FHM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PHM SHM THM WHM YHM VHM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AIM RIM NIM DIM CIM EIM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QIM GIM HIM IIM LIM KIM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MIM FIM PIM SIM TIM WIM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YIM VIM ALM RLM NLM DLM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CLM ELM QLM GLM HLM ILM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LLM KLM MLM FLM PLM SLM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TLM WLM YLM VLM AKM RKM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NKM DKM CKM EKM QKM GKM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HKM IKM LKM KKM MKM FKM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PKM SKM TKM WKM YKM VKM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AMM RMM NMM DMM CMM EMM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMM GMM HMM IMM LMM KMM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMM FMM PMM SMM TMM WMM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YMM VMM AFM RFM NFM DFM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFM EFM QFM GFM HFM IFM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LFM KFM MFM FFM PFM SFM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TFM WFM YFM VFM APM RPM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NPM DPM CPM EPM QPM GPM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HPM IPM LPM KPM MPM FPM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PPM SPM TPM WPM YPM VPM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ASM RSM NSM DSM CSM ESM -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QSM GSM HSM ISM LSM KSM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MSM FSM PSM SSM TSM WSM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YSM VSM ATM RTM NTM DTM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CTM ETM QTM GTM HTM ITM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LTM KTM MTM FTM PTM STM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TTM WTM YTM VTM AWM RWM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NWM DWM CWM EWM QWM GWM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HWM IWM LWM KWM MWM FWM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PWM SWM TWM WWM YWM VWM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AYM RYM NYM DYM CYM EYM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QYM GYM HYM IYM LYM KYM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MYM FYM PYM SYM TYM WYM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YYM VYM AVM RVM NVM DVM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CVM EVM QVM GVM HVM IVM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LVM KVM MVM FVM PVM SVM -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TVM WVM YVM VVM AAF RAF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NAF DAF CAF EAF QAF GAF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HAF IAF LAF KAF MAF FAF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PAF SAF TAF WAF YAF VAF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ARF RRF NRF DRF CRF ERF -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.003571429 -#> QRF GRF HRF IRF LRF KRF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MRF FRF PRF SRF TRF WRF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YRF VRF ANF RNF NNF DNF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CNF ENF QNF GNF HNF INF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LNF KNF MNF FNF PNF SNF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TNF WNF YNF VNF ADF RDF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NDF DDF CDF EDF QDF GDF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HDF IDF LDF KDF MDF FDF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PDF SDF TDF WDF YDF VDF -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> ACF RCF NCF DCF CCF ECF -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QCF GCF HCF ICF LCF KCF -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> MCF FCF PCF SCF TCF WCF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YCF VCF AEF REF NEF DEF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CEF EEF QEF GEF HEF IEF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LEF KEF MEF FEF PEF SEF -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> TEF WEF YEF VEF AQF RQF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NQF DQF CQF EQF QQF GQF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HQF IQF LQF KQF MQF FQF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PQF SQF TQF WQF YQF VQF -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AGF RGF NGF DGF CGF EGF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> QGF GGF HGF IGF LGF KGF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MGF FGF PGF SGF TGF WGF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YGF VGF AHF RHF NHF DHF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CHF EHF QHF GHF HHF IHF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LHF KHF MHF FHF PHF SHF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> THF WHF YHF VHF AIF RIF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> NIF DIF CIF EIF QIF GIF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HIF IIF LIF KIF MIF FIF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PIF SIF TIF WIF YIF VIF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ALF RLF NLF DLF CLF ELF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QLF GLF HLF ILF LLF KLF -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MLF FLF PLF SLF TLF WLF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YLF VLF AKF RKF NKF DKF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CKF EKF QKF GKF HKF IKF -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> LKF KKF MKF FKF PKF SKF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TKF WKF YKF VKF AMF RMF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NMF DMF CMF EMF QMF GMF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HMF IMF LMF KMF MMF FMF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PMF SMF TMF WMF YMF VMF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AFF RFF NFF DFF CFF EFF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QFF GFF HFF IFF LFF KFF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MFF FFF PFF SFF TFF WFF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YFF VFF APF RPF NPF DPF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CPF EPF QPF GPF HPF IPF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LPF KPF MPF FPF PPF SPF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TPF WPF YPF VPF ASF RSF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NSF DSF CSF ESF QSF GSF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HSF ISF LSF KSF MSF FSF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PSF SSF TSF WSF YSF VSF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ATF RTF NTF DTF CTF ETF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QTF GTF HTF ITF LTF KTF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MTF FTF PTF STF TTF WTF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YTF VTF AWF RWF NWF DWF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CWF EWF QWF GWF HWF IWF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LWF KWF MWF FWF PWF SWF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TWF WWF YWF VWF AYF RYF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NYF DYF CYF EYF QYF GYF -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HYF IYF LYF KYF MYF FYF -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PYF SYF TYF WYF YYF VYF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AVF RVF NVF DVF CVF EVF -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QVF GVF HVF IVF LVF KVF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MVF FVF PVF SVF TVF WVF -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YVF VVF AAP RAP NAP DAP -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CAP EAP QAP GAP HAP IAP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LAP KAP MAP FAP PAP SAP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TAP WAP YAP VAP ARP RRP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> NRP DRP CRP ERP QRP GRP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HRP IRP LRP KRP MRP FRP -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> PRP SRP TRP WRP YRP VRP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ANP RNP NNP DNP CNP ENP -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> QNP GNP HNP INP LNP KNP -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MNP FNP PNP SNP TNP WNP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YNP VNP ADP RDP NDP DDP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CDP EDP QDP GDP HDP IDP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LDP KDP MDP FDP PDP SDP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TDP WDP YDP VDP ACP RCP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NCP DCP CCP ECP QCP GCP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> HCP ICP LCP KCP MCP FCP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PCP SCP TCP WCP YCP VCP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AEP REP NEP DEP CEP EEP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QEP GEP HEP IEP LEP KEP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MEP FEP PEP SEP TEP WEP -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YEP VEP AQP RQP NQP DQP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CQP EQP QQP GQP HQP IQP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LQP KQP MQP FQP PQP SQP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> TQP WQP YQP VQP AGP RGP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NGP DGP CGP EGP QGP GGP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.003571429 -#> HGP IGP LGP KGP MGP FGP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PGP SGP TGP WGP YGP VGP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AHP RHP NHP DHP CHP EHP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QHP GHP HHP IHP LHP KHP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MHP FHP PHP SHP THP WHP -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YHP VHP AIP RIP NIP DIP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CIP EIP QIP GIP HIP IIP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LIP KIP MIP FIP PIP SIP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TIP WIP YIP VIP ALP RLP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NLP DLP CLP ELP QLP GLP -#> 0.000000000 0.000000000 0.003571429 0.000000000 0.001785714 0.000000000 -#> HLP ILP LLP KLP MLP FLP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PLP SLP TLP WLP YLP VLP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AKP RKP NKP DKP CKP EKP -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QKP GKP HKP IKP LKP KKP -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MKP FKP PKP SKP TKP WKP -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YKP VKP AMP RMP NMP DMP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CMP EMP QMP GMP HMP IMP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LMP KMP MMP FMP PMP SMP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TMP WMP YMP VMP AFP RFP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> NFP DFP CFP EFP QFP GFP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HFP IFP LFP KFP MFP FFP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PFP SFP TFP WFP YFP VFP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> APP RPP NPP DPP CPP EPP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QPP GPP HPP IPP LPP KPP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> MPP FPP PPP SPP TPP WPP -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> YPP VPP ASP RSP NSP DSP -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> CSP ESP QSP GSP HSP ISP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LSP KSP MSP FSP PSP SSP -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TSP WSP YSP VSP ATP RTP -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> NTP DTP CTP ETP QTP GTP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HTP ITP LTP KTP MTP FTP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PTP STP TTP WTP YTP VTP -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> AWP RWP NWP DWP CWP EWP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QWP GWP HWP IWP LWP KWP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MWP FWP PWP SWP TWP WWP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YWP VWP AYP RYP NYP DYP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CYP EYP QYP GYP HYP IYP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LYP KYP MYP FYP PYP SYP -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TYP WYP YYP VYP AVP RVP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NVP DVP CVP EVP QVP GVP -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> HVP IVP LVP KVP MVP FVP -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PVP SVP TVP WVP YVP VVP -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> AAS RAS NAS DAS CAS EAS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QAS GAS HAS IAS LAS KAS -#> 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 -#> MAS FAS PAS SAS TAS WAS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YAS VAS ARS RRS NRS DRS -#> 0.000000000 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 -#> CRS ERS QRS GRS HRS IRS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LRS KRS MRS FRS PRS SRS -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TRS WRS YRS VRS ANS RNS -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NNS DNS CNS ENS QNS GNS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 -#> HNS INS LNS KNS MNS FNS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PNS SNS TNS WNS YNS VNS -#> 0.000000000 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 -#> ADS RDS NDS DDS CDS EDS -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QDS GDS HDS IDS LDS KDS -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MDS FDS PDS SDS TDS WDS -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YDS VDS ACS RCS NCS DCS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CCS ECS QCS GCS HCS ICS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LCS KCS MCS FCS PCS SCS -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.003571429 -#> TCS WCS YCS VCS AES RES -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> NES DES CES EES QES GES -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> HES IES LES KES MES FES -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PES SES TES WES YES VES -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> AQS RQS NQS DQS CQS EQS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QQS GQS HQS IQS LQS KQS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> MQS FQS PQS SQS TQS WQS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YQS VQS AGS RGS NGS DGS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> CGS EGS QGS GGS HGS IGS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LGS KGS MGS FGS PGS SGS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TGS WGS YGS VGS AHS RHS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NHS DHS CHS EHS QHS GHS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HHS IHS LHS KHS MHS FHS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PHS SHS THS WHS YHS VHS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> AIS RIS NIS DIS CIS EIS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QIS GIS HIS IIS LIS KIS -#> 0.000000000 0.001785714 0.000000000 0.001785714 0.001785714 0.000000000 -#> MIS FIS PIS SIS TIS WIS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YIS VIS ALS RLS NLS DLS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CLS ELS QLS GLS HLS ILS -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> LLS KLS MLS FLS PLS SLS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TLS WLS YLS VLS AKS RKS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NKS DKS CKS EKS QKS GKS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HKS IKS LKS KKS MKS FKS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PKS SKS TKS WKS YKS VKS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> AMS RMS NMS DMS CMS EMS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMS GMS HMS IMS LMS KMS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMS FMS PMS SMS TMS WMS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YMS VMS AFS RFS NFS DFS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFS EFS QFS GFS HFS IFS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LFS KFS MFS FFS PFS SFS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TFS WFS YFS VFS APS RPS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> NPS DPS CPS EPS QPS GPS -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HPS IPS LPS KPS MPS FPS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PPS SPS TPS WPS YPS VPS -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 0.001785714 -#> ASS RSS NSS DSS CSS ESS -#> 0.000000000 0.000000000 0.001785714 0.001785714 0.000000000 0.001785714 -#> QSS GSS HSS ISS LSS KSS -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> MSS FSS PSS SSS TSS WSS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YSS VSS ATS RTS NTS DTS -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CTS ETS QTS GTS HTS ITS -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LTS KTS MTS FTS PTS STS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TTS WTS YTS VTS AWS RWS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NWS DWS CWS EWS QWS GWS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HWS IWS LWS KWS MWS FWS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PWS SWS TWS WWS YWS VWS -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> AYS RYS NYS DYS CYS EYS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QYS GYS HYS IYS LYS KYS -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> MYS FYS PYS SYS TYS WYS -#> 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 -#> YYS VYS AVS RVS NVS DVS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CVS EVS QVS GVS HVS IVS -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LVS KVS MVS FVS PVS SVS -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> TVS WVS YVS VVS AAT RAT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> NAT DAT CAT EAT QAT GAT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HAT IAT LAT KAT MAT FAT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PAT SAT TAT WAT YAT VAT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ART RRT NRT DRT CRT ERT -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QRT GRT HRT IRT LRT KRT -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MRT FRT PRT SRT TRT WRT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YRT VRT ANT RNT NNT DNT -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> CNT ENT QNT GNT HNT INT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LNT KNT MNT FNT PNT SNT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TNT WNT YNT VNT ADT RDT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NDT DDT CDT EDT QDT GDT -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> HDT IDT LDT KDT MDT FDT -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> PDT SDT TDT WDT YDT VDT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ACT RCT NCT DCT CCT ECT -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.001785714 -#> QCT GCT HCT ICT LCT KCT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MCT FCT PCT SCT TCT WCT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YCT VCT AET RET NET DET -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CET EET QET GET HET IET -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LET KET MET FET PET SET -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TET WET YET VET AQT RQT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NQT DQT CQT EQT QQT GQT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HQT IQT LQT KQT MQT FQT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PQT SQT TQT WQT YQT VQT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AGT RGT NGT DGT CGT EGT -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> QGT GGT HGT IGT LGT KGT -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> MGT FGT PGT SGT TGT WGT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YGT VGT AHT RHT NHT DHT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CHT EHT QHT GHT HHT IHT 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0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CPT EPT QPT GPT HPT IPT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LPT KPT MPT FPT PPT SPT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TPT WPT YPT VPT AST RST -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NST DST CST EST QST GST -#> 0.000000000 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 -#> HST IST LST KST MST FST -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PST SST TST WST YST VST -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> ATT RTT NTT DTT CTT ETT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QTT GTT HTT ITT LTT KTT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MTT FTT PTT STT TTT WTT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YTT VTT AWT RWT NWT DWT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> CWT EWT QWT GWT HWT IWT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LWT KWT MWT FWT PWT SWT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TWT WWT YWT VWT AYT RYT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NYT DYT CYT EYT QYT GYT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HYT IYT LYT KYT MYT FYT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PYT SYT TYT WYT YYT VYT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.003571429 -#> AVT RVT NVT DVT CVT EVT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QVT GVT HVT IVT LVT KVT -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> MVT FVT PVT SVT TVT WVT -#> 0.000000000 0.000000000 0.000000000 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0.000000000 -#> MEW FEW PEW SEW TEW WEW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YEW VEW AQW RQW NQW DQW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CQW EQW QQW GQW HQW IQW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LQW KQW MQW FQW PQW SQW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TQW WQW YQW VQW AGW RGW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NGW DGW CGW EGW QGW GGW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HGW IGW LGW KGW MGW FGW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PGW SGW TGW WGW YGW VGW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AHW RHW NHW DHW CHW EHW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QHW GHW HHW IHW LHW KHW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MHW FHW PHW SHW THW WHW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YHW VHW AIW RIW NIW DIW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CIW EIW QIW GIW HIW IIW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LIW KIW MIW FIW PIW SIW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TIW WIW YIW VIW ALW RLW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NLW DLW CLW ELW QLW GLW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HLW ILW LLW KLW MLW FLW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PLW SLW TLW WLW YLW VLW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AKW RKW NKW DKW CKW EKW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> 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0.000000000 0.000000000 0.000000000 -#> QPW GPW HPW IPW LPW KPW -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.003571429 -#> MPW FPW PPW SPW TPW WPW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YPW VPW ASW RSW NSW DSW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CSW ESW QSW GSW HSW ISW -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.001785714 -#> LSW KSW MSW FSW PSW SSW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TSW WSW YSW VSW ATW RTW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NTW DTW CTW ETW QTW GTW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> HTW ITW LTW KTW MTW FTW -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> PTW STW TTW WTW YTW VTW -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AWW RWW NWW DWW CWW EWW 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0.000000000 -#> AAY RAY NAY DAY CAY EAY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QAY GAY HAY IAY LAY KAY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MAY FAY PAY SAY TAY WAY -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YAY VAY ARY RRY NRY DRY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CRY ERY QRY GRY HRY IRY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LRY KRY MRY FRY PRY SRY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TRY WRY YRY VRY ANY RNY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NNY DNY CNY ENY QNY GNY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HNY INY LNY KNY MNY FNY -#> 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PNY SNY TNY WNY YNY VNY -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> ADY RDY NDY DDY CDY EDY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QDY GDY HDY IDY LDY KDY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MDY FDY PDY SDY TDY WDY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YDY VDY ACY RCY NCY DCY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> CCY ECY QCY GCY HCY ICY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LCY KCY MCY FCY PCY SCY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TCY WCY YCY VCY AEY REY -#> 0.001785714 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> NEY DEY CEY EEY QEY GEY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HEY IEY LEY KEY MEY FEY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> 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0.000000000 0.000000000 0.000000000 -#> PHY SHY THY WHY YHY VHY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AIY RIY NIY DIY CIY EIY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QIY GIY HIY IIY LIY KIY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MIY FIY PIY SIY TIY WIY -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YIY VIY ALY RLY NLY DLY -#> 0.000000000 0.000000000 0.001785714 0.001785714 0.000000000 0.000000000 -#> CLY ELY QLY GLY HLY ILY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LLY KLY MLY FLY PLY SLY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TLY WLY YLY VLY AKY RKY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NKY DKY CKY EKY QKY GKY -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 -#> HKY IKY LKY KKY MKY FKY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PKY SKY TKY WKY YKY VKY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AMY RMY NMY DMY CMY EMY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QMY GMY HMY IMY LMY KMY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MMY FMY PMY SMY TMY WMY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YMY VMY AFY RFY NFY DFY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CFY EFY QFY GFY HFY IFY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LFY KFY MFY FFY PFY SFY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> TFY WFY YFY VFY APY RPY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NPY DPY CPY EPY QPY GPY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HPY IPY LPY KPY MPY FPY -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> PPY SPY TPY WPY YPY VPY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ASY RSY NSY DSY CSY ESY -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QSY GSY HSY ISY LSY KSY -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> MSY FSY PSY SSY TSY WSY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YSY VSY ATY RTY NTY DTY -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 -#> CTY ETY QTY GTY HTY ITY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LTY KTY MTY FTY PTY STY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TTY WTY YTY VTY AWY RWY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NWY DWY CWY EWY QWY GWY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HWY IWY LWY KWY MWY FWY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PWY SWY TWY WWY YWY VWY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AYY RYY NYY DYY CYY EYY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QYY GYY HYY IYY LYY KYY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MYY FYY PYY SYY TYY WYY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YYY VYY AVY RVY NVY DVY -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CVY EVY QVY GVY HVY IVY -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> LVY KVY MVY FVY PVY SVY -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> TVY WVY YVY VVY AAV RAV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NAV DAV CAV EAV QAV GAV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 -#> HAV IAV LAV KAV MAV FAV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PAV SAV TAV WAV YAV VAV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ARV RRV NRV DRV CRV ERV -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> QRV GRV HRV IRV LRV KRV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MRV FRV PRV SRV TRV WRV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YRV VRV ANV RNV NNV DNV -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CNV ENV QNV GNV HNV INV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LNV KNV MNV FNV PNV SNV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TNV WNV YNV VNV ADV RDV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NDV DDV CDV EDV QDV GDV -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HDV IDV LDV KDV MDV FDV -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> PDV SDV TDV WDV YDV VDV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> ACV RCV NCV DCV CCV ECV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> QCV GCV HCV ICV LCV KCV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MCV FCV PCV SCV TCV WCV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YCV VCV AEV REV NEV DEV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CEV EEV QEV GEV HEV IEV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LEV KEV MEV FEV PEV SEV -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> TEV WEV YEV VEV AQV RQV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NQV DQV CQV EQV QQV GQV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HQV IQV LQV KQV MQV FQV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PQV SQV TQV WQV YQV VQV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> AGV RGV NGV DGV CGV EGV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QGV GGV HGV IGV LGV KGV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MGV FGV PGV SGV TGV WGV -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> YGV VGV AHV RHV NHV DHV -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> CHV EHV QHV GHV HHV IHV -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LHV KHV MHV FHV PHV SHV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> THV WHV YHV VHV AIV RIV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NIV DIV CIV EIV QIV GIV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HIV IIV LIV KIV MIV FIV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PIV SIV TIV WIV YIV VIV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> ALV RLV NLV DLV CLV ELV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> QLV GLV HLV ILV LLV KLV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MLV FLV PLV SLV TLV WLV -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 -#> YLV VLV AKV RKV NKV DKV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CKV EKV QKV GKV HKV IKV -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> LKV KKV MKV FKV PKV SKV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TKV WKV YKV VKV AMV RMV -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NMV DMV CMV EMV QMV GMV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HMV IMV LMV KMV MMV FMV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PMV SMV TMV WMV YMV VMV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AFV RFV NFV DFV CFV EFV -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> QFV GFV HFV IFV LFV KFV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MFV FFV PFV SFV TFV WFV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YFV VFV APV RPV NPV DPV -#> 0.000000000 0.001785714 0.000000000 0.001785714 0.000000000 0.000000000 -#> CPV EPV QPV GPV HPV IPV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LPV KPV MPV FPV PPV SPV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TPV WPV YPV VPV ASV RSV -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> NSV DSV CSV ESV QSV GSV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> HSV ISV LSV KSV MSV FSV -#> 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PSV SSV TSV WSV YSV VSV -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> ATV RTV NTV DTV CTV ETV -#> 0.000000000 0.003571429 0.000000000 0.000000000 0.000000000 0.000000000 -#> QTV GTV HTV ITV LTV KTV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 -#> MTV FTV PTV STV TTV WTV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> YTV VTV AWV RWV NWV DWV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> CWV EWV QWV GWV HWV IWV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> LWV KWV MWV FWV PWV SWV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> TWV WWV YWV VWV AYV RYV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> NYV DYV CYV EYV QYV GYV -#> 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 -#> HYV IYV LYV KYV MYV FYV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> PYV SYV TYV WYV YYV VYV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> AVV RVV NVV DVV CVV EVV -#> 0.000000000 0.001785714 0.000000000 0.000000000 0.000000000 0.000000000 -#> QVV GVV HVV IVV LVV KVV -#> 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -#> MVV FVV PVV SVV TVV WVV -#> 0.000000000 0.000000000 0.000000000 0.001785714 0.000000000 0.000000000 -#> YVV VVV -#> 0.000000000 0.000000000-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +extractProtTC(x) + +# }
+getCPI(x, y, 'combine') +getCPI(x, y, 'tensorprod') +getCPI(x, y, type = c('combine', 'tensorprod')) +getCPI(x, y, type = c('tensorprod', 'combine')) + +# }x = matrix(1:10, ncol = 2) +# NOT RUN { +x = matrix(1:10, ncol = 2) y = matrix(1:15, ncol = 3) -getCPI(x, y, 'combine')#> [,1] [,2] [,3] [,4] [,5] -#> [1,] 1 6 1 6 11 -#> [2,] 2 7 2 7 12 -#> [3,] 3 8 3 8 13 -#> [4,] 4 9 4 9 14 -#> [5,] 5 10 5 10 15getCPI(x, y, 'tensorprod')#> [,1] [,2] [,3] [,4] [,5] [,6] -#> [1,] 1 6 6 36 11 66 -#> [2,] 4 14 14 49 24 84 -#> [3,] 9 24 24 64 39 104 -#> [4,] 16 36 36 81 56 126 -#> [5,] 25 50 50 100 75 150#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] [,11] -#> [1,] 1 6 1 6 11 1 6 6 36 11 66 -#> [2,] 2 7 2 7 12 4 14 14 49 24 84 -#> [3,] 3 8 3 8 13 9 24 24 64 39 104 -#> [4,] 4 9 4 9 14 16 36 36 81 56 126 -#> [5,] 5 10 5 10 15 25 50 50 100 75 150#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] [,11] -#> [1,] 1 6 1 6 11 1 6 6 36 11 66 -#> [2,] 2 7 2 7 12 4 14 14 49 24 84 -#> [3,] 3 8 3 8 13 9 24 24 64 39 104 -#> [4,] 4 9 4 9 14 16 36 36 81 56 126 -#> [5,] 5 10 5 10 15 25 50 50 100 75 150-
+getDrug(id, 'drugbank', 'smile')#> [1] "CC(C)(C(C(=O)O)(N)[H])S" -#> [2] "C1C2(C3(C(C4(C(=CC(C=C4)=O)CC3)C)(C(CC2(C(C1)(O)C(=O)CO)C)O)[H])[H])[H]"
# NOT RUN { +id = c('DB00859', 'DB00860') +# }# NOT RUN { +getDrug(id, 'drugbank', 'smile') +# }
+getFASTAFromKEGG(id)#> [1] ">hsa:10161 K04273 lysophosphatidic acid receptor 6 | (RefSeq) LPAR6, ARWH1, HYPT8, LAH3, P2RY5, P2Y5; lysophosphatidic acid receptor 6 (A)\nMVSVNSSHCFYNDSFKYTLYGCMFSMVFVLGLISNCVAIYIFICVLKVRNETTTYMINLA\nMSDLLFVFTLPFRIFYFTTRNWPFGDLLCKISVMLFYTNMYGSILFLTCISVDRFLAIVY\nPFKSKTLRTKRNAKIVCTGVWLTVIGGSAPAVFVQSTHSQGNNASEACFENFPEATWKTY\nLSRIVIFIEIVGFFIPLILNVTCSSMVLKTLTKPVTLSRSKINKTKVLKMIFVHLIIFCF\nCFVPYNINLILYSLVRTQTFVNCSVVAAVRTMYPITLCIAVSNCCFDPIVYYFTSDTIQN\nSIKMKNWSVRRSDFRFSEVHGAENFIQHNLQTLKSKIFDNESAA\n" -#> [2] ">hsa:10162 K13515 lysophospholipid acyltransferase 5 [EC:2.3.1.23 2.3.1.-] | (RefSeq) LPCAT3, C3F, LPCAT, LPLAT_5, LPSAT, MBOAT5, OACT5, nessy; lysophosphatidylcholine acyltransferase 3 (A)\nMASSAEGDEGTVVALAGVLQSGFQELSLNKLATSLGASEQALRLIISIFLGYPFALFYRH\nYLFYKETYLIHLFHTFTGLSIAYFNFGNQLYHSLLCIVLQFLILRLMGRTITAVLTTFCF\nQMAYLLAGYYYTATGNYDIKWTMPHCVLTLKLIGLAVDYFDGGKDQNSLSSEQQKYAIRG\nVPSLLEVAGFSYFYGAFLVGPQFSMNHYMKLVQGELIDIPGKIPNSIIPALKRLSLGLFY\nLVGYTLLSPHITEDYLLTEDYDNHPFWFRCMYMLIWGKFVLYKYVTCWLVTEGVCILTGL\nGFNGFEEKGKAKWDACANMKVWLFETNPRFTGTIASFNINTNAWVARYIFKRLKFLGNKE\nLSQGLSLLFLALWHGLHSGYLVCFQMEFLIVIVERQAARLIQESPTLSKLAAITVLQPFY\nYLVQQTIHWLFMGYSMTAFCLFTWDKWLKVYKSIYFLGHIFFLSLLFILPYIHKAMVPRK\nEKLKKME\n"
# NOT RUN { +id = c('hsa:10161', 'hsa:10162') +# }# NOT RUN { +getFASTAFromKEGG(id) +# }
+getFASTAFromUniProt(id)#> [1] ">sp|P00750|TPA_HUMAN Tissue-type plasminogen activator OS=Homo sapiens OX=9606 GN=PLAT PE=1 SV=1\nMDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPV\nLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCE\nIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCR\nNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWN\nSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCG\nLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQ\nERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCA\nQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQH\nLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQK\nDVPGVYTKVTNYLDWIRDNMRP\n" -#> [2] ">sp|P00751|CFAB_HUMAN Complement factor B OS=Homo sapiens OX=9606 GN=CFB PE=1 SV=2\nMGSNLSPQLCLMPFILGLLSGGVTTTPWSLARPQGSCSLEGVEIKGGSFRLLQEGQALEY\nVCPSGFYPYPVQTRTCRSTGSWSTLKTQDQKTVRKAECRAIHCPRPHDFENGEYWPRSPY\nYNVSDEISFHCYDGYTLRGSANRTCQVNGRWSGQTAICDNGAGYCSNPGIPIGTRKVGSQ\nYRLEDSVTYHCSRGLTLRGSQRRTCQEGGSWSGTEPSCQDSFMYDTPQEVAEAFLSSLTE\nTIEGVDAEDGHGPGEQQKRKIVLDPSGSMNIYLVLDGSDSIGASNFTGAKKCLVNLIEKV\nASYGVKPRYGLVTYATYPKIWVKVSEADSSNADWVTKQLNEINYEDHKLKSGTNTKKALQ\nAVYSMMSWPDDVPPEGWNRTRHVIILMTDGLHNMGGDPITVIDEIRDLLYIGKDRKNPRE\nDYLDVYVFGVGPLVNQVNINALASKKDNEQHVFKVKDMENLEDVFYQMIDESQSLSLCGM\nVWEHRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVDDKEHSIKVS\nVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTIRPICLPCT\nEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTRKEVYIKNGDKKGSCERDA\nQYAPGYDKVKDISEVVTPRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWG\nVVDVCKNQKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL\n" -#> [3] ">sp|P00752|KLK_PIG Glandular kallikrein OS=Sus scrofa OX=9823 PE=1 SV=4\nAPPIQSRIIGGRECEKNSHPWQVAIYHYSSFQCGGVLVNPKWVLTAAHCKNDNYEVWLGR\nHNLFENENTAQFFGVTADFPHPGFNLSLLKXHTKADGKDYSHDLMLLRLQSPAKITDAVK\nVLELPTQEPELGSTCEASGWGSIEPGPDBFEFPDEIQCVQLTLLQNTFCABAHPBKVTES\nMLCAGYLPGGKDTCMGDSGGPLICNGMWQGITSWGHTPCGSANKPSIYTKLIFYLDWIND\nTITENP\n"
# NOT RUN { +id = c('P00750', 'P00751', 'P00752') +# }# NOT RUN { +getFASTAFromUniProt(id) +# }
+id = '52-67-5' # PenicillaminegetMolFromCAS(id)#> [1] "InChI=1/C5H11NO2S/c1-6(2)4(3-9)5(7)8/h4,9H,3H2,1-2H3,(H,7,8)"
# NOT RUN { +id = '52-67-5' # Penicillamine +# }# NOT RUN { +getMolFromCAS(id) +# }
+id = 'CHEMBL1430' # PenicillaminegetMolFromChEMBL(id)#> [1] "<!DOCTYPE HTML PUBLIC \"-//IETF//DTD HTML 2.0//EN\">\n<html><head>\n<title>302 Found</title>\n</head><body>\n<h1>Found</h1>\n<p>The document has moved <a href=\"http://www.ebi.ac.uk/chembl/download_helper/getmol/NA\">here</a>.</p>\n<hr>\n<address>Apache/2.4.6 (Red Hat Enterprise Linux) Server at www.ebi.ac.uk Port 80</address>\n</body></html>\n"
# NOT RUN { +id = 'CHEMBL1430' # Penicillamine +# }# NOT RUN { +getMolFromChEMBL(id) +# }
+id = 'DB00859' # PenicillaminegetMolFromDrugBank(id)#> [1] "\n Mrv0541 08131209382D \n\n 10 9 0 0 0 0 999 V2000\n 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6500 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8250 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5395 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1105 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5395 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2539 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5395 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4 3 1 0 0 0 0\n 5 1 1 0 0 0 0\n 5 2 1 0 0 0 0\n 5 3 1 0 0 0 0\n 3 6 1 6 0 0 0\n 7 4 2 0 0 0 0\n 8 4 1 0 0 0 0\n 9 5 1 0 0 0 0\n 3 10 1 6 0 0 0\nM END\n> <DATABASE_ID>\nDB00859\n\n> <DATABASE_NAME>\ndrugbank\n\n> <SMILES>\n[H][C@](N)(C(O)=O)C(C)(C)S\n\n> <INCHI_IDENTIFIER>\nInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1\n\n> <INCHI_KEY>\nVVNCNSJFMMFHPL-VKHMYHEASA-N\n\n> <FORMULA>\nC5H11NO2S\n\n> <MOLECULAR_WEIGHT>\n149.211\n\n> <EXACT_MASS>\n149.051049291\n\n> <JCHEM_ACCEPTOR_COUNT>\n3\n\n> <JCHEM_AVERAGE_POLARIZABILITY>\n14.761607659503875\n\n> <JCHEM_BIOAVAILABILITY>\n1\n\n> <JCHEM_DONOR_COUNT>\n3\n\n> <JCHEM_FORMAL_CHARGE>\n0\n\n> <JCHEM_GHOSE_FILTER>\n0\n\n> <JCHEM_IUPAC>\n(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid\n\n> <ALOGPS_LOGP>\n-1.70\n\n> <JCHEM_LOGP>\n-2.146518265659755\n\n> <ALOGPS_LOGS>\n-1.51\n\n> <JCHEM_MDDR_LIKE_RULE>\n0\n\n> <JCHEM_NUMBER_OF_RINGS>\n0\n\n> <JCHEM_PHYSIOLOGICAL_CHARGE>\n0\n\n> <JCHEM_PKA>\n10.076558230275829\n\n> <JCHEM_PKA_STRONGEST_ACIDIC>\n2.555552931139977\n\n> <JCHEM_PKA_STRONGEST_BASIC>\n9.093679244005854\n\n> <JCHEM_POLAR_SURFACE_AREA>\n63.32000000000001\n\n> <JCHEM_REFRACTIVITY>\n37.22500000000001\n\n> <JCHEM_ROTATABLE_BOND_COUNT>\n2\n\n> <JCHEM_RULE_OF_FIVE>\n1\n\n> <ALOGPS_SOLUBILITY>\n4.65e+00 g/l\n\n> <JCHEM_TRADITIONAL_IUPAC>\ndepen\n\n> <JCHEM_VEBER_RULE>\n0\n\n> <DRUGBANK_ID>\nDB00859\n\n> <SECONDARY_ACCESSION_NUMBERS>\nAPRD01171\n\n> <DRUG_GROUPS>\napproved\n\n> <GENERIC_NAME>\nPenicillamine\n\n> <SYNONYMS>\n(−)-penicillamine; (S)-2-amino-3-mercapto-3-methylbutanoic acid; (S)-3,3-dimethylcysteine; 3-mercapto-D-valine; D-(−)-penicillamine; D-penicillamine; D-β,β-dimethylcysteine; penicilamina; Penicillamine\n\n> <PRODUCTS>\nCuprimine; Depen; Depen Tab 250mg; Penicillamine\n\n> <INTERNATIONAL_BRANDS>\nAtamir\n\n$$$$\n"
# NOT RUN { +id = 'DB00859' # Penicillamine +# }# NOT RUN { +getMolFromDrugBank(id) +# }
+id = 'D00496' # PenicillaminegetMolFromKEGG(id)#> [1] " \n \n \n 9 8 0 0 1 0 0 0 0 0999 V2000\n 10.5700 -21.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7824 -22.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3576 -22.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5700 -20.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9779 -21.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1653 -22.6051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7825 -24.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9780 -20.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1904 -21.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 1 4 2 0 0 0\n 2 5 1 0 0 0\n 5 6 1 0 0 0\n 2 7 1 1 0 0\n 5 8 1 0 0 0\n 5 9 1 0 0 0\nM END\n\n> <ENTRY>\ndr:D00496\n\n$$$$\n"
# NOT RUN { +id = 'D00496' # Penicillamine +# }# NOT RUN { +getMolFromKEGG(id) +# }
+getMolFromPubChem(id)#> [1] "7847562\n -OEChem-05171915162D\n\n 9 8 0 1 0 0 0 0 0999 V2000\n 14.1653 -22.6051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5700 -20.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3576 -22.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7825 -24.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9779 -21.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7824 -22.6100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 10.5700 -21.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9780 -20.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1904 -21.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0 0 0 0\n 2 7 2 0 0 0 0\n 3 7 1 0 0 0 0\n 6 4 1 1 0 0 0\n 5 6 1 0 0 0 0\n 5 8 1 0 0 0 0\n 5 9 1 0 0 0 0\n 6 7 1 0 0 0 0\nM END\n> <PUBCHEM_COMPOUND_ID_TYPE>\n0\n\n> <PUBCHEM_TOTAL_CHARGE>\n0\n\n> <PUBCHEM_SUBSTANCE_ID>\n7847562\n\n> <PUBCHEM_SUBSTANCE_VERSION>\n11\n\n> <PUBCHEM_EXT_DATASOURCE_NAME>\nKEGG\n\n> <PUBCHEM_EXT_DATASOURCE_REGID>\nD00496\n\n> <PUBCHEM_SUBSTANCE_COMMENT>\nSame as: <a href=\"http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=9622\">C07418</a>\nATC code: M01CC01\n\n> <PUBCHEM_SUBSTANCE_SYNONYM>\n52-67-5\nCuprimine (TN)\nD00496\nDepen (TN)\nPenicillamine (JAN/USP/INN)\n\n> <PUBCHEM_GENERIC_REGISTRY_NAME>\n52-67-5\n\n> <PUBCHEM_XREF_EXT_ID>\nD00496\n\n> <PUBCHEM_EXT_DATASOURCE_URL>\nhttp://www.genome.jp/kegg/\n\n> <PUBCHEM_EXT_SUBSTANCE_URL>\nhttp://www.genome.jp/dbget-bin/www_bget?dr:D00496\n\n> <PUBCHEM_CID_ASSOCIATIONS>\n5852 1\n\n> <PUBCHEM_COORDINATE_TYPE>\n1\n3\n\n> <PUBCHEM_BONDANNOTATIONS>\n6 4 5\n\n$$$$\n" -#> [2] "7847563\n -OEChem-05171915162D\n\n 26 27 0 1 0 0 0 0 0999 V2000\n 34.3547 -18.4020 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0\n 30.9856 -14.7946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 27.0539 -17.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 32.8811 -18.3753 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 30.6344 -19.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 25.8603 -16.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 23.4495 -15.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 29.6517 -16.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 27.0539 -14.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 29.6517 -15.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 28.2474 -15.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 30.9856 -17.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 28.2474 -16.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 31.8280 -15.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 31.4771 -18.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.8111 -16.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.8111 -14.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.8603 -15.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.6414 -14.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.2365 -14.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.2362 -13.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.0247 -15.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.0242 -12.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8127 -14.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.8125 -13.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 29.6517 -13.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 10 1 0 0 0 0\n 2 14 1 0 0 0 0\n 3 13 2 0 0 0 0\n 4 15 1 0 0 0 0\n 5 15 2 0 0 0 0\n 6 18 2 0 0 0 0\n 7 19 1 0 0 0 0\n 7 20 1 0 0 0 0\n 8 10 1 0 0 0 0\n 8 12 1 0 0 0 0\n 8 13 1 0 0 0 0\n 11 9 1 1 0 0 0\n 9 18 1 0 0 0 0\n 10 11 1 0 0 0 0\n 10 26 1 6 0 0 0\n 11 13 1 0 0 0 0\n 12 14 1 0 0 0 0\n 12 15 1 6 0 0 0\n 14 16 1 0 0 0 0\n 14 17 1 0 0 0 0\n 18 19 1 0 0 0 0\n 20 21 2 0 0 0 0\n 20 22 1 0 0 0 0\n 21 23 1 0 0 0 0\n 22 24 2 0 0 0 0\n 23 25 2 0 0 0 0\n 24 25 1 0 0 0 0\nM CHG 2 1 1 4 -1\nM END\n> <PUBCHEM_COMPOUND_ID_TYPE>\n0\n\n> <PUBCHEM_TOTAL_CHARGE>\n0\n\n> <PUBCHEM_SUBSTANCE_ID>\n7847563\n\n> <PUBCHEM_SUBSTANCE_VERSION>\n9\n\n> <PUBCHEM_EXT_DATASOURCE_NAME>\nKEGG\n\n> <PUBCHEM_EXT_DATASOURCE_REGID>\nD00497\n\n> <PUBCHEM_SUBSTANCE_COMMENT>\nTarget: penicillin binding protein\nActivity: Antibacterial, Cell wall biosynthesis inhibitor\nATC code: J01CE02\n\n> <PUBCHEM_SUBSTANCE_SYNONYM>\n132-98-9\nD00497\nPenicillin V potassium (USP)\nPhenoxymethylpenicillin potassium (JAN)\nVeetids (TN)\n\n> <PUBCHEM_GENERIC_REGISTRY_NAME>\n132-98-9\n\n> <PUBCHEM_XREF_EXT_ID>\nD00497\n\n> <PUBCHEM_EXT_DATASOURCE_URL>\nhttp://www.genome.jp/kegg/\n\n> <PUBCHEM_EXT_SUBSTANCE_URL>\nhttp://www.genome.jp/dbget-bin/www_bget?dr:D00497\n\n> <PUBCHEM_CID_ASSOCIATIONS>\n23676814 1\n6869 2\n5462222 2\n\n> <PUBCHEM_COORDINATE_TYPE>\n1\n3\n\n> <PUBCHEM_BONDANNOTATIONS>\n10 26 6\n12 15 6\n11 9 5\n\n$$$$\n"
# NOT RUN { +id = c('7847562', '7847563') # Penicillamine +# }# NOT RUN { +getMolFromPubChem(id) +# }
+getPDBFromRCSBPDB(id)#> [1] "HEADER OXYGEN TRANSPORT 07-MAR-84 4HHB \nTITLE THE CRYSTAL STRUCTURE OF HUMAN DEOXYHAEMOGLOBIN AT 1.74 ANGSTROMS \nTITLE 2 RESOLUTION \nCOMPND MOL_ID: 1; \nCOMPND 2 MOLECULE: HEMOGLOBIN (DEOXY) (ALPHA CHAIN); \nCOMPND 3 CHAIN: A, C; \nCOMPND 4 ENGINEERED: YES; \nCOMPND 5 MOL_ID: 2; \nCOMPND 6 MOLECULE: HEMOGLOBIN (DEOXY) (BETA CHAIN); \nCOMPND 7 CHAIN: B, D; \nCOMPND 8 ENGINEERED: YES \nSOURCE MOL_ID: 1; \nSOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; \nSOURCE 3 ORGANISM_COMMON: HUMAN; \nSOURCE 4 ORGANISM_TAXID: 9606; \nSOURCE 5 MOL_ID: 2; \nSOURCE 6 ORGANISM_SCIENTIFIC: HOMO SAPIENS; \nSOURCE 7 ORGANISM_COMMON: HUMAN; \nSOURCE 8 ORGANISM_TAXID: 9606 \nKEYWDS OXYGEN TRANSPORT \nEXPDTA X-RAY DIFFRACTION \nAUTHOR G.FERMI,M.F.PERUTZ \nREVDAT 5 13-JUL-11 4HHB 1 VERSN \nREVDAT 4 24-FEB-09 4HHB 1 VERSN \nREVDAT 3 01-APR-03 4HHB 1 JRNL \nREVDAT 2 15-OCT-89 4HHB 3 MTRIX \nREVDAT 1 17-JUL-84 4HHB 0 \nSPRSDE 17-JUL-84 4HHB 1HHB \nJRNL AUTH G.FERMI,M.F.PERUTZ,B.SHAANAN,R.FOURME \nJRNL TITL THE CRYSTAL STRUCTURE OF HUMAN DEOXYHAEMOGLOBIN AT 1.74 A \nJRNL TITL 2 RESOLUTION \nJRNL REF J.MOL.BIOL. V. 175 159 1984 \nJRNL REFN ISSN 0022-2836 \nJRNL PMID 6726807 \nJRNL DOI 10.1016/0022-2836(84)90472-8 \nREMARK 1 \nREMARK 1 REFERENCE 1 \nREMARK 1 AUTH M.F.PERUTZ,S.S.HASNAIN,P.J.DUKE,J.L.SESSLER,J.E.HAHN \nREMARK 1 TITL STEREOCHEMISTRY OF IRON IN DEOXYHAEMOGLOBIN \nREMARK 1 REF NATURE V. 295 535 1982 \nREMARK 1 REFN ISSN 0028-0836 \nREMARK 1 REFERENCE 2 \nREMARK 1 AUTH G.FERMI,M.F.PERUTZ \nREMARK 1 REF HAEMOGLOBIN AND MYOGLOBIN. V. 2 1981 \nREMARK 1 REF 2 ATLAS OF MOLECULAR \nREMARK 1 REF 3 STRUCTURES IN BIOLOGY \nREMARK 1 PUBL OXFORD UNIVERSITY PRESS \nREMARK 1 REFN \nREMARK 1 REFERENCE 3 \nREMARK 1 AUTH M.F.PERUTZ \nREMARK 1 TITL REGULATION OF OXYGEN AFFINITY OF HEMOGLOBIN. INFLUENCE OF \nREMARK 1 TITL 2 STRUCTURE OF THE GLOBIN ON THE HEME IRON \nREMARK 1 REF ANNU.REV.BIOCHEM. V. 48 327 1979 \nREMARK 1 REFN ISSN 0066-4154 \nREMARK 1 REFERENCE 4 \nREMARK 1 AUTH L.F.TENEYCK,A.ARNONE \nREMARK 1 TITL THREE-DIMENSIONAL FOURIER SYNTHESIS OF HUMAN DEOXYHEMOGLOBIN \nREMARK 1 TITL 2 AT 2.5 ANGSTROMS RESOLUTION, I.X-RAY ANALYSIS \nREMARK 1 REF J.MOL.BIOL. V. 100 3 1976 \nREMARK 1 REFN ISSN 0022-2836 \nREMARK 1 REFERENCE 5 \nREMARK 1 AUTH G.FERMI \nREMARK 1 TITL THREE-DIMENSIONAL FOURIER SYNTHESIS OF HUMAN \nREMARK 1 TITL 2 DEOXYHAEMOGLOBIN AT 2.5 ANGSTROMS RESOLUTION, REFINEMENT OF \nREMARK 1 TITL 3 THE ATOMIC MODEL \nREMARK 1 REF J.MOL.BIOL. V. 97 237 1975 \nREMARK 1 REFN ISSN 0022-2836 \nREMARK 1 REFERENCE 6 \nREMARK 1 AUTH H.MUIRHEAD,J.GREER \nREMARK 1 TITL THREE-DIMENSIONAL FOURIER SYNTHESIS OF HUMAN \nREMARK 1 TITL 2 DEOXYHAEMOGLOBIN AT 3.5 ANGSTROMS RESOLUTION \nREMARK 1 REF NATURE V. 228 516 1970 \nREMARK 1 REFN ISSN 0028-0836 \nREMARK 1 REFERENCE 7 \nREMARK 1 EDIT M.O.DAYHOFF \nREMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 56 1972 \nREMARK 1 REF 2 AND STRUCTURE (DATA SECTION) \nREMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER SPRING,MD. \nREMARK 1 REFN \nREMARK 1 REFERENCE 8 \nREMARK 1 EDIT M.O.DAYHOFF \nREMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 64 1972 \nREMARK 1 REF 2 AND STRUCTURE (DATA SECTION) \nREMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER SPRING,MD. \nREMARK 1 REFN \nREMARK 2 \nREMARK 2 RESOLUTION. 1.74 ANGSTROMS. \nREMARK 3 \nREMARK 3 REFINEMENT. \nREMARK 3 PROGRAM : NULL \nREMARK 3 AUTHORS : NULL \nREMARK 3 \nREMARK 3 DATA USED IN REFINEMENT. \nREMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.74 \nREMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL \nREMARK 3 DATA CUTOFF (SIGMA(F)) : NULL \nREMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL \nREMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL \nREMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL \nREMARK 3 NUMBER OF REFLECTIONS : NULL \nREMARK 3 \nREMARK 3 FIT TO DATA USED IN REFINEMENT. \nREMARK 3 CROSS-VALIDATION METHOD : NULL \nREMARK 3 FREE R VALUE TEST SET SELECTION : NULL \nREMARK 3 R VALUE (WORKING SET) : 0.135 \nREMARK 3 FREE R VALUE : NULL \nREMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL \nREMARK 3 FREE R VALUE TEST SET COUNT : NULL \nREMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL \nREMARK 3 \nREMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. \nREMARK 3 TOTAL NUMBER OF BINS USED : NULL \nREMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL \nREMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL \nREMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL \nREMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL \nREMARK 3 BIN R VALUE (WORKING SET) : NULL \nREMARK 3 BIN FREE R VALUE : NULL \nREMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL \nREMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL \nREMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL \nREMARK 3 \nREMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. \nREMARK 3 PROTEIN ATOMS : 4384 \nREMARK 3 NUCLEIC ACID ATOMS : 0 \nREMARK 3 HETEROGEN ATOMS : 174 \nREMARK 3 SOLVENT ATOMS : 221 \nREMARK 3 \nREMARK 3 B VALUES. \nREMARK 3 FROM WILSON PLOT (A**2) : NULL \nREMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL \nREMARK 3 OVERALL ANISOTROPIC B VALUE. \nREMARK 3 B11 (A**2) : NULL \nREMARK 3 B22 (A**2) : NULL \nREMARK 3 B33 (A**2) : NULL \nREMARK 3 B12 (A**2) : NULL \nREMARK 3 B13 (A**2) : NULL \nREMARK 3 B23 (A**2) : NULL \nREMARK 3 \nREMARK 3 ESTIMATED COORDINATE ERROR. \nREMARK 3 ESD FROM LUZZATI PLOT (A) : NULL \nREMARK 3 ESD FROM SIGMAA (A) : NULL \nREMARK 3 LOW RESOLUTION CUTOFF (A) : NULL \nREMARK 3 \nREMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. \nREMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL \nREMARK 3 ESD FROM C-V SIGMAA (A) : NULL \nREMARK 3 \nREMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. \nREMARK 3 BOND LENGTHS (A) : NULL \nREMARK 3 BOND ANGLES (DEGREES) : NULL \nREMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL \nREMARK 3 IMPROPER ANGLES (DEGREES) : NULL \nREMARK 3 \nREMARK 3 ISOTROPIC THERMAL MODEL : NULL \nREMARK 3 \nREMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA \nREMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL \nREMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL \nREMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL \nREMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL \nREMARK 3 \nREMARK 3 NCS MODEL : NULL \nREMARK 3 \nREMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT \nREMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL \nREMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL \nREMARK 3 \nREMARK 3 PARAMETER FILE 1 : NULL \nREMARK 3 TOPOLOGY FILE 1 : NULL \nREMARK 3 \nREMARK 3 OTHER REFINEMENT REMARKS: \nREMARK 3 THE COORDINATES GIVEN HERE ARE IN THE ORTHOGONAL ANGSTROM \nREMARK 3 SYSTEM STANDARD FOR HEMOGLOBINS. THE Y AXIS IS THE \nREMARK 3 (NON CRYSTALLOGRAPHIC) MOLECULAR DIAD AND THE X AXIS IS THE \nREMARK 3 PSEUDO DIAD WHICH RELATES THE ALPHA-1 AND BETA-1 CHAINS. \nREMARK 3 THE TRANSFORMATION GIVEN IN THE *MTRIX* RECORDS BELOW \nREMARK 3 WILL GENERATE COORDINATES FOR THE *C* AND *D* CHAINS FROM \nREMARK 3 THE *A* AND *B* CHAINS RESPECTIVELY. \nREMARK 4 \nREMARK 4 4HHB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 \nREMARK 100 \nREMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. \nREMARK 200 \nREMARK 200 EXPERIMENTAL DETAILS \nREMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION \nREMARK 200 DATE OF DATA COLLECTION : NULL \nREMARK 200 TEMPERATURE (KELVIN) : NULL \nREMARK 200 PH : NULL \nREMARK 200 NUMBER OF CRYSTALS USED : NULL \nREMARK 200 \nREMARK 200 SYNCHROTRON (Y/N) : NULL \nREMARK 200 RADIATION SOURCE : NULL \nREMARK 200 BEAMLINE : NULL \nREMARK 200 X-RAY GENERATOR MODEL : NULL \nREMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL \nREMARK 200 WAVELENGTH OR RANGE (A) : NULL \nREMARK 200 MONOCHROMATOR : NULL \nREMARK 200 OPTICS : NULL \nREMARK 200 \nREMARK 200 DETECTOR TYPE : NULL \nREMARK 200 DETECTOR MANUFACTURER : NULL \nREMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL \nREMARK 200 DATA SCALING SOFTWARE : NULL \nREMARK 200 \nREMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL \nREMARK 200 RESOLUTION RANGE HIGH (A) : NULL \nREMARK 200 RESOLUTION RANGE LOW (A) : NULL \nREMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL \nREMARK 200 \nREMARK 200 OVERALL. \nREMARK 200 COMPLETENESS FOR RANGE (%) : NULL \nREMARK 200 DATA REDUNDANCY : NULL \nREMARK 200 R MERGE (I) : NULL \nREMARK 200 R SYM (I) : NULL \nREMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL \nREMARK 200 \nREMARK 200 IN THE HIGHEST RESOLUTION SHELL. \nREMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL \nREMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL \nREMARK 200 COMPLETENESS FOR SHELL (%) : NULL \nREMARK 200 DATA REDUNDANCY IN SHELL : NULL \nREMARK 200 R MERGE FOR SHELL (I) : NULL \nREMARK 200 R SYM FOR SHELL (I) : NULL \nREMARK 200 <I/SIGMA(I)> FOR SHELL : NULL \nREMARK 200 \nREMARK 200 DIFFRACTION PROTOCOL: NULL \nREMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL \nREMARK 200 SOFTWARE USED: NULL \nREMARK 200 STARTING MODEL: NULL \nREMARK 200 \nREMARK 200 REMARK: NULL \nREMARK 280 \nREMARK 280 CRYSTAL \nREMARK 280 SOLVENT CONTENT, VS (%): 45.48 \nREMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.26 \nREMARK 280 \nREMARK 280 CRYSTALLIZATION CONDITIONS: NULL \nREMARK 285 \nREMARK 285 THE ENTRY COORDINATES \nREMARK 285 ARE NOT PRESENTED IN THE STANDARD CRYSTAL FRAME. \nREMARK 290 \nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY \nREMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 \nREMARK 290 \nREMARK 290 SYMOP SYMMETRY \nREMARK 290 NNNMMM OPERATOR \nREMARK 290 1555 X,Y,Z \nREMARK 290 2555 -X,Y+1/2,-Z \nREMARK 290 \nREMARK 290 WHERE NNN -> OPERATOR NUMBER \nREMARK 290 MMM -> TRANSLATION VECTOR \nREMARK 290 \nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS \nREMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM \nREMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY \nREMARK 290 RELATED MOLECULES. \nREMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 \nREMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 \nREMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 \nREMARK 290 SMTRY1 2 -0.949456 -0.312801 -0.025883 -6.64347 \nREMARK 290 SMTRY2 2 -0.312858 0.936202 0.160212 41.12228 \nREMARK 290 SMTRY3 2 -0.025884 0.160188 -0.986745 3.40218 \nREMARK 290 \nREMARK 290 REMARK: NULL \nREMARK 300 \nREMARK 300 BIOMOLECULE: 1 \nREMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM \nREMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN \nREMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON \nREMARK 300 BURIED SURFACE AREA. \nREMARK 350 \nREMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN \nREMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE \nREMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS \nREMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND \nREMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. \nREMARK 350 \nREMARK 350 BIOMOLECULE: 1 \nREMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC \nREMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC \nREMARK 350 SOFTWARE USED: PISA \nREMARK 350 TOTAL BURIED SURFACE AREA: 11630 ANGSTROM**2 \nREMARK 350 SURFACE AREA OF THE COMPLEX: 24010 ANGSTROM**2 \nREMARK 350 CHANGE IN SOLVENT FREE ENERGY: -98.0 KCAL/MOL \nREMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D \nREMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 \nREMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 \nREMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT \nREMARK 500 \nREMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. \nREMARK 500 \nREMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE \nREMARK 500 C VAL B 1 CA HIS B 2 1.63 \nREMARK 500 C PHE D 45 CA GLY D 46 1.78 \nREMARK 500 CB THR D 4 OE2 GLU D 6 2.00 \nREMARK 500 NZ LYS D 66 O1A HEM D 148 2.06 \nREMARK 500 OD2 ASP D 73 O HOH D 174 2.10 \nREMARK 500 OG1 THR D 4 OE2 GLU D 6 2.19 \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: CLOSE CONTACTS \nREMARK 500 \nREMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC \nREMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 \nREMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A \nREMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 \nREMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE \nREMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. \nREMARK 500 \nREMARK 500 DISTANCE CUTOFF: \nREMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS \nREMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS \nREMARK 500 \nREMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE \nREMARK 500 OD2 ASP C 85 O HOH B 204 2657 1.41 \nREMARK 500 O HOH B 204 O HOH C 161 2647 2.02 \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: COVALENT BOND LENGTHS \nREMARK 500 \nREMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES \nREMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE \nREMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN \nREMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). \nREMARK 500 \nREMARK 500 STANDARD TABLE: \nREMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) \nREMARK 500 \nREMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 \nREMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 \nREMARK 500 \nREMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION \nREMARK 500 VAL A 1 N VAL A 1 CA -0.295 \nREMARK 500 VAL A 1 CA VAL A 1 CB 0.299 \nREMARK 500 VAL A 1 CB VAL A 1 CG1 -0.206 \nREMARK 500 VAL A 1 CB VAL A 1 CG2 -0.283 \nREMARK 500 LEU A 2 CA LEU A 2 C 0.249 \nREMARK 500 SER A 3 N SER A 3 CA 0.167 \nREMARK 500 SER A 3 CB SER A 3 OG -0.132 \nREMARK 500 LEU A 2 C SER A 3 N -0.320 \nREMARK 500 PRO A 4 N PRO A 4 CA -0.149 \nREMARK 500 PRO A 4 CA PRO A 4 CB 0.202 \nREMARK 500 SER A 3 C PRO A 4 N 0.282 \nREMARK 500 ALA A 5 N ALA A 5 CA -0.130 \nREMARK 500 ALA A 5 CA ALA A 5 CB 0.247 \nREMARK 500 PRO A 4 C ALA A 5 N 0.257 \nREMARK 500 LYS A 7 N LYS A 7 CA 0.157 \nREMARK 500 THR A 8 CA THR A 8 CB 0.178 \nREMARK 500 THR A 8 CB THR A 8 OG1 -0.173 \nREMARK 500 THR A 8 CB THR A 8 CG2 -0.245 \nREMARK 500 THR A 8 CA THR A 8 C -0.174 \nREMARK 500 LYS A 7 C THR A 8 N 0.258 \nREMARK 500 THR A 8 C ASN A 9 N 0.179 \nREMARK 500 VAL A 10 CB VAL A 10 CG2 -0.179 \nREMARK 500 VAL A 10 CA VAL A 10 C 0.160 \nREMARK 500 LYS A 11 N LYS A 11 CA 0.131 \nREMARK 500 LYS A 11 CA LYS A 11 CB -0.137 \nREMARK 500 LYS A 11 CB LYS A 11 CG -0.196 \nREMARK 500 LYS A 11 CG LYS A 11 CD -0.206 \nREMARK 500 LYS A 11 CD LYS A 11 CE 0.454 \nREMARK 500 ALA A 12 N ALA A 12 CA -0.133 \nREMARK 500 ALA A 12 C ALA A 12 O 0.225 \nREMARK 500 ALA A 13 CA ALA A 13 C 0.201 \nREMARK 500 TRP A 14 CA TRP A 14 CB 0.291 \nREMARK 500 TRP A 14 CB TRP A 14 CG -0.274 \nREMARK 500 TRP A 14 CG TRP A 14 CD1 0.306 \nREMARK 500 TRP A 14 CD1 TRP A 14 NE1 0.158 \nREMARK 500 TRP A 14 NE1 TRP A 14 CE2 -0.234 \nREMARK 500 TRP A 14 CE2 TRP A 14 CZ2 -0.243 \nREMARK 500 TRP A 14 CE2 TRP A 14 CD2 0.221 \nREMARK 500 TRP A 14 CH2 TRP A 14 CZ2 -0.217 \nREMARK 500 GLY A 15 CA GLY A 15 C 0.182 \nREMARK 500 GLY A 15 C GLY A 15 O 0.437 \nREMARK 500 LYS A 16 CB LYS A 16 CG 0.164 \nREMARK 500 LYS A 16 CG LYS A 16 CD 0.488 \nREMARK 500 LYS A 16 CD LYS A 16 CE 0.410 \nREMARK 500 LYS A 16 C LYS A 16 O -0.149 \nREMARK 500 GLY A 15 C LYS A 16 N -0.418 \nREMARK 500 VAL A 17 N VAL A 17 CA -0.191 \nREMARK 500 VAL A 17 CA VAL A 17 CB -0.168 \nREMARK 500 VAL A 17 CA VAL A 17 C 0.432 \nREMARK 500 VAL A 17 C VAL A 17 O -0.483 \nREMARK 500 \nREMARK 500 THIS ENTRY HAS 1271 BOND DEVIATIONS. \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: COVALENT BOND ANGLES \nREMARK 500 \nREMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES \nREMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE \nREMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN \nREMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). \nREMARK 500 \nREMARK 500 STANDARD TABLE: \nREMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) \nREMARK 500 \nREMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 \nREMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 \nREMARK 500 \nREMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 \nREMARK 500 VAL A 1 CG1 - CB - CG2 ANGL. DEV. = 27.5 DEGREES \nREMARK 500 VAL A 1 CA - CB - CG2 ANGL. DEV. = -25.9 DEGREES \nREMARK 500 LEU A 2 N - CA - CB ANGL. DEV. = -17.9 DEGREES \nREMARK 500 LEU A 2 CB - CG - CD1 ANGL. DEV. = 13.0 DEGREES \nREMARK 500 LEU A 2 CA - C - O ANGL. DEV. = -21.8 DEGREES \nREMARK 500 VAL A 1 CA - C - N ANGL. DEV. = -13.3 DEGREES \nREMARK 500 VAL A 1 O - C - N ANGL. DEV. = 12.7 DEGREES \nREMARK 500 LEU A 2 C - N - CA ANGL. DEV. = -20.6 DEGREES \nREMARK 500 SER A 3 N - CA - CB ANGL. DEV. = -9.7 DEGREES \nREMARK 500 SER A 3 CA - C - O ANGL. DEV. = 15.9 DEGREES \nREMARK 500 LEU A 2 O - C - N ANGL. DEV. = 30.2 DEGREES \nREMARK 500 PRO A 4 CB - CA - C ANGL. DEV. = -30.7 DEGREES \nREMARK 500 PRO A 4 CA - CB - CG ANGL. DEV. = -15.7 DEGREES \nREMARK 500 PRO A 4 N - CD - CG ANGL. DEV. = -12.4 DEGREES \nREMARK 500 SER A 3 O - C - N ANGL. DEV. = -14.6 DEGREES \nREMARK 500 PRO A 4 C - N - CA ANGL. DEV. = -14.1 DEGREES \nREMARK 500 PRO A 4 C - N - CD ANGL. DEV. = -18.4 DEGREES \nREMARK 500 ALA A 5 CB - CA - C ANGL. DEV. = -10.8 DEGREES \nREMARK 500 PRO A 4 O - C - N ANGL. DEV. = -9.9 DEGREES \nREMARK 500 ASP A 6 CB - CG - OD1 ANGL. DEV. = 6.5 DEGREES \nREMARK 500 ASP A 6 CB - CG - OD2 ANGL. DEV. = -8.8 DEGREES \nREMARK 500 LYS A 7 N - CA - CB ANGL. DEV. = -13.5 DEGREES \nREMARK 500 LYS A 7 CD - CE - NZ ANGL. DEV. = -27.4 DEGREES \nREMARK 500 LYS A 7 N - CA - C ANGL. DEV. = 22.1 DEGREES \nREMARK 500 ASP A 6 O - C - N ANGL. DEV. = 14.8 DEGREES \nREMARK 500 LYS A 7 C - N - CA ANGL. DEV. = -20.2 DEGREES \nREMARK 500 THR A 8 CA - CB - CG2 ANGL. DEV. = -10.7 DEGREES \nREMARK 500 THR A 8 CA - C - O ANGL. DEV. = 21.3 DEGREES \nREMARK 500 LYS A 7 CA - C - N ANGL. DEV. = -20.1 DEGREES \nREMARK 500 THR A 8 C - N - CA ANGL. DEV. = -15.7 DEGREES \nREMARK 500 VAL A 10 O - C - N ANGL. DEV. = 11.4 DEGREES \nREMARK 500 ALA A 12 CB - CA - C ANGL. DEV. = -29.5 DEGREES \nREMARK 500 ALA A 12 N - CA - CB ANGL. DEV. = -14.5 DEGREES \nREMARK 500 ALA A 12 C - N - CA ANGL. DEV. = -22.9 DEGREES \nREMARK 500 ALA A 12 O - C - N ANGL. DEV. = -25.9 DEGREES \nREMARK 500 TRP A 14 CA - CB - CG ANGL. DEV. = -22.4 DEGREES \nREMARK 500 TRP A 14 CG - CD1 - NE1 ANGL. DEV. = -13.5 DEGREES \nREMARK 500 TRP A 14 CD1 - NE1 - CE2 ANGL. DEV. = 19.8 DEGREES \nREMARK 500 TRP A 14 NE1 - CE2 - CZ2 ANGL. DEV. = 11.2 DEGREES \nREMARK 500 TRP A 14 CH2 - CZ2 - CE2 ANGL. DEV. = 13.2 DEGREES \nREMARK 500 ALA A 13 O - C - N ANGL. DEV. = 13.6 DEGREES \nREMARK 500 GLY A 15 N - CA - C ANGL. DEV. = -24.3 DEGREES \nREMARK 500 GLY A 15 CA - C - O ANGL. DEV. = -21.6 DEGREES \nREMARK 500 GLY A 15 C - N - CA ANGL. DEV. = -19.0 DEGREES \nREMARK 500 LYS A 16 N - CA - CB ANGL. DEV. = 14.8 DEGREES \nREMARK 500 LYS A 16 CG - CD - CE ANGL. DEV. = -48.6 DEGREES \nREMARK 500 LYS A 16 CD - CE - NZ ANGL. DEV. = 17.9 DEGREES \nREMARK 500 GLY A 15 CA - C - N ANGL. DEV. = 25.6 DEGREES \nREMARK 500 GLY A 15 O - C - N ANGL. DEV. = -10.0 DEGREES \nREMARK 500 LYS A 16 C - N - CA ANGL. DEV. = 15.1 DEGREES \nREMARK 500 \nREMARK 500 THIS ENTRY HAS 1481 ANGLE DEVIATIONS. \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: TORSION ANGLES \nREMARK 500 \nREMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: \nREMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; \nREMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). \nREMARK 500 \nREMARK 500 STANDARD TABLE: \nREMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) \nREMARK 500 \nREMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- \nREMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 \nREMARK 500 \nREMARK 500 M RES CSSEQI PSI PHI \nREMARK 500 SER A 3 -176.01 -60.80 \nREMARK 500 LYS A 16 -55.41 -1.55 \nREMARK 500 ALA A 21 -76.55 -47.40 \nREMARK 500 LEU A 48 40.81 -103.90 \nREMARK 500 SER A 52 150.87 -47.80 \nREMARK 500 HIS A 122 -70.12 -41.02 \nREMARK 500 THR B 4 -176.32 -55.07 \nREMARK 500 GLU B 7 -71.39 -64.26 \nREMARK 500 PHE B 45 -9.16 -52.07 \nREMARK 500 ASN B 80 59.72 -142.35 \nREMARK 500 TYR B 145 130.62 -35.71 \nREMARK 500 SER C 3 172.94 -57.29 \nREMARK 500 VAL C 17 -70.34 -65.44 \nREMARK 500 LEU C 48 32.06 -92.63 \nREMARK 500 ASP C 75 72.45 -151.27 \nREMARK 500 LYS C 90 -77.18 -122.52 \nREMARK 500 LEU C 113 71.25 -107.78 \nREMARK 500 LEU D 3 -163.80 -100.24 \nREMARK 500 ASN D 19 94.43 -63.05 \nREMARK 500 GLN D 39 0.49 -67.48 \nREMARK 500 SER D 72 -71.73 -40.75 \nREMARK 500 ASP D 73 -43.09 -22.67 \nREMARK 500 ALA D 76 7.73 -63.28 \nREMARK 500 HIS D 77 62.58 -172.71 \nREMARK 500 LEU D 78 -50.86 -25.69 \nREMARK 500 ASN D 80 85.05 -167.04 \nREMARK 500 HIS D 97 35.26 76.08 \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: NON-CIS, NON-TRANS \nREMARK 500 \nREMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH \nREMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED \nREMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND \nREMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. \nREMARK 500 MODEL OMEGA \nREMARK 500 GLY A 18 ALA A 19 -145.49 \nREMARK 500 SER B 49 THR B 50 113.74 \nREMARK 500 LEU D 3 THR D 4 148.65 \nREMARK 500 VAL D 18 ASN D 19 148.41 \nREMARK 500 LEU D 48 SER D 49 -144.37 \nREMARK 500 SER D 49 THR D 50 143.57 \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: PLANAR GROUPS \nREMARK 500 \nREMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL \nREMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE \nREMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN \nREMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS \nREMARK 500 AN RMSD GREATER THAN THIS VALUE \nREMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; \nREMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). \nREMARK 500 \nREMARK 500 M RES CSSEQI RMS TYPE \nREMARK 500 HIS A 20 0.17 SIDE CHAIN \nREMARK 500 GLU A 23 0.25 SIDE CHAIN \nREMARK 500 TYR A 24 0.10 SIDE CHAIN \nREMARK 500 PHE A 36 0.09 SIDE CHAIN \nREMARK 500 HIS A 45 0.11 SIDE CHAIN \nREMARK 500 HIS A 50 0.20 SIDE CHAIN \nREMARK 500 GLN A 54 0.10 SIDE CHAIN \nREMARK 500 ASP A 64 0.14 SIDE CHAIN \nREMARK 500 HIS A 72 0.24 SIDE CHAIN \nREMARK 500 ASN A 78 0.08 SIDE CHAIN \nREMARK 500 ASP A 85 0.09 SIDE CHAIN \nREMARK 500 ARG A 92 0.08 SIDE CHAIN \nREMARK 500 ASP A 126 0.10 SIDE CHAIN \nREMARK 500 ARG A 141 0.08 SIDE CHAIN \nREMARK 500 HIS B 2 0.16 SIDE CHAIN \nREMARK 500 GLU B 6 0.16 SIDE CHAIN \nREMARK 500 ASN B 19 0.08 SIDE CHAIN \nREMARK 500 ASP B 21 0.15 SIDE CHAIN \nREMARK 500 GLU B 22 0.51 SIDE CHAIN \nREMARK 500 GLU B 26 0.38 SIDE CHAIN \nREMARK 500 ASP B 47 0.14 SIDE CHAIN \nREMARK 500 ASP B 52 0.19 SIDE CHAIN \nREMARK 500 HIS B 63 0.11 SIDE CHAIN \nREMARK 500 ASP B 79 0.11 SIDE CHAIN \nREMARK 500 ASN B 80 0.20 SIDE CHAIN \nREMARK 500 GLU B 90 0.15 SIDE CHAIN \nREMARK 500 ARG B 104 0.39 SIDE CHAIN \nREMARK 500 HIS B 117 0.22 SIDE CHAIN \nREMARK 500 PHE B 118 0.13 SIDE CHAIN \nREMARK 500 GLU B 121 0.26 SIDE CHAIN \nREMARK 500 HIS B 143 0.10 SIDE CHAIN \nREMARK 500 HIS B 146 0.31 SIDE CHAIN \nREMARK 500 ASN C 9 0.08 SIDE CHAIN \nREMARK 500 HIS C 20 0.14 SIDE CHAIN \nREMARK 500 GLU C 23 0.30 SIDE CHAIN \nREMARK 500 HIS C 45 0.10 SIDE CHAIN \nREMARK 500 PHE C 46 0.10 SIDE CHAIN \nREMARK 500 ASP C 47 0.15 SIDE CHAIN \nREMARK 500 ASP C 64 0.08 SIDE CHAIN \nREMARK 500 ASP C 75 0.07 SIDE CHAIN \nREMARK 500 ASN C 78 0.11 SIDE CHAIN \nREMARK 500 ARG C 92 0.20 SIDE CHAIN \nREMARK 500 GLU C 116 0.09 SIDE CHAIN \nREMARK 500 ASP C 126 0.11 SIDE CHAIN \nREMARK 500 ARG C 141 0.08 SIDE CHAIN \nREMARK 500 HIS D 2 0.10 SIDE CHAIN \nREMARK 500 GLU D 6 0.17 SIDE CHAIN \nREMARK 500 GLU D 7 0.10 SIDE CHAIN \nREMARK 500 ASN D 19 0.38 SIDE CHAIN \nREMARK 500 ASP D 21 0.18 SIDE CHAIN \nREMARK 500 \nREMARK 500 THIS ENTRY HAS 71 PLANE DEVIATIONS. \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY \nREMARK 500 \nREMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY \nREMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER \nREMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; \nREMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; \nREMARK 500 I=INSERTION CODE). \nREMARK 500 \nREMARK 500 M RES CSSEQI ANGLE \nREMARK 500 VAL A 1 -12.66 \nREMARK 500 SER A 3 -13.96 \nREMARK 500 PRO A 4 -17.06 \nREMARK 500 ASN A 9 10.02 \nREMARK 500 LYS A 11 -14.58 \nREMARK 500 ALA A 12 -29.94 \nREMARK 500 GLY A 15 25.08 \nREMARK 500 ALA A 19 -16.87 \nREMARK 500 ALA A 21 26.61 \nREMARK 500 GLY A 22 15.67 \nREMARK 500 THR A 41 10.65 \nREMARK 500 PHE A 46 -10.97 \nREMARK 500 LEU A 48 -25.01 \nREMARK 500 SER A 52 -10.23 \nREMARK 500 LYS A 56 14.67 \nREMARK 500 GLY A 59 -10.71 \nREMARK 500 LYS A 61 -11.09 \nREMARK 500 ALA A 63 -17.65 \nREMARK 500 ASP A 74 18.25 \nREMARK 500 ASP A 75 -17.02 \nREMARK 500 MET A 76 -10.23 \nREMARK 500 ASN A 78 -10.93 \nREMARK 500 SER A 81 -10.91 \nREMARK 500 ALA A 82 11.29 \nREMARK 500 LEU A 83 -10.53 \nREMARK 500 ASP A 85 -12.19 \nREMARK 500 ALA A 88 11.87 \nREMARK 500 LYS A 90 -14.75 \nREMARK 500 ASN A 97 -10.48 \nREMARK 500 LYS A 99 -15.40 \nREMARK 500 LEU A 101 -10.99 \nREMARK 500 LEU A 106 -10.02 \nREMARK 500 ALA A 111 10.63 \nREMARK 500 PRO A 114 -12.36 \nREMARK 500 THR A 118 -18.84 \nREMARK 500 HIS A 122 17.52 \nREMARK 500 VAL B 1 34.93 \nREMARK 500 LEU B 3 14.19 \nREMARK 500 THR B 4 -16.98 \nREMARK 500 GLU B 7 12.85 \nREMARK 500 LEU B 14 12.16 \nREMARK 500 ASP B 21 -10.62 \nREMARK 500 THR B 38 14.87 \nREMARK 500 GLU B 43 -24.15 \nREMARK 500 SER B 44 54.71 \nREMARK 500 ASP B 47 16.36 \nREMARK 500 SER B 49 -74.55 \nREMARK 500 GLY B 56 -31.39 \nREMARK 500 LYS B 59 -12.59 \nREMARK 500 VAL B 60 10.98 \nREMARK 500 \nREMARK 500 THIS ENTRY HAS 130 MAIN CHAIN PLANARITY DEVIATIONS. \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: CHIRAL CENTERS \nREMARK 500 \nREMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL \nREMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY \nREMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR \nREMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE \nREMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN \nREMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE \nREMARK 500 \nREMARK 500 STANDARD TABLE: \nREMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) \nREMARK 500 \nREMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS \nREMARK 500 SER A 3 47.5 L L OUTSIDE RANGE \nREMARK 500 LYS A 7 22.9 L L OUTSIDE RANGE \nREMARK 500 LYS A 16 14.6 L L OUTSIDE RANGE \nREMARK 500 VAL A 17 18.2 L L OUTSIDE RANGE \nREMARK 500 ALA A 26 18.6 L L OUTSIDE RANGE \nREMARK 500 PHE A 33 25.0 L L OUTSIDE RANGE \nREMARK 500 SER A 49 47.6 L L OUTSIDE RANGE \nREMARK 500 LYS A 56 14.8 L L OUTSIDE RANGE \nREMARK 500 LYS A 60 22.7 L L OUTSIDE RANGE \nREMARK 500 ALA A 71 48.3 L L OUTSIDE RANGE \nREMARK 500 PRO A 77 16.7 L L OUTSIDE RANGE \nREMARK 500 SER A 84 23.0 L L OUTSIDE RANGE \nREMARK 500 HIS A 89 23.9 L L OUTSIDE RANGE \nREMARK 500 LYS A 90 17.4 L L OUTSIDE RANGE \nREMARK 500 HIS A 103 22.3 L L OUTSIDE RANGE \nREMARK 500 ALA A 111 21.3 L L OUTSIDE RANGE \nREMARK 500 PRO A 114 49.5 L L OUTSIDE RANGE \nREMARK 500 PHE A 117 21.9 L L OUTSIDE RANGE \nREMARK 500 ALA A 120 20.3 L L OUTSIDE RANGE \nREMARK 500 HIS A 122 46.2 L L OUTSIDE RANGE \nREMARK 500 TYR A 140 23.5 L L OUTSIDE RANGE \nREMARK 500 PRO B 5 18.3 L L OUTSIDE RANGE \nREMARK 500 SER B 9 13.0 L L OUTSIDE RANGE \nREMARK 500 ALA B 13 23.4 L L OUTSIDE RANGE \nREMARK 500 LEU B 28 16.4 L L OUTSIDE RANGE \nREMARK 500 THR B 38 24.4 L L OUTSIDE RANGE \nREMARK 500 GLU B 43 46.6 L L OUTSIDE RANGE \nREMARK 500 ASP B 47 45.8 L L OUTSIDE RANGE \nREMARK 500 SER B 49 53.4 L L OUTSIDE RANGE \nREMARK 500 VAL B 60 24.9 L L OUTSIDE RANGE \nREMARK 500 LYS B 65 20.6 L L OUTSIDE RANGE \nREMARK 500 HIS B 77 47.6 L L OUTSIDE RANGE \nREMARK 500 ASP B 79 51.3 L L OUTSIDE RANGE \nREMARK 500 ASN B 80 45.3 L L OUTSIDE RANGE \nREMARK 500 LYS B 82 47.0 L L OUTSIDE RANGE \nREMARK 500 THR B 84 23.8 L L OUTSIDE RANGE \nREMARK 500 GLU B 90 11.1 L L OUTSIDE RANGE \nREMARK 500 LEU B 96 22.2 L L OUTSIDE RANGE \nREMARK 500 ASP B 99 47.0 L L OUTSIDE RANGE \nREMARK 500 HIS B 117 22.8 L L OUTSIDE RANGE \nREMARK 500 GLN B 127 23.5 L L OUTSIDE RANGE \nREMARK 500 VAL B 134 20.6 L L OUTSIDE RANGE \nREMARK 500 TYR B 145 13.6 L L OUTSIDE RANGE \nREMARK 500 VAL C 1 85.9 L L OUTSIDE RANGE \nREMARK 500 ALA C 5 23.1 L L OUTSIDE RANGE \nREMARK 500 ALA C 12 13.9 L L OUTSIDE RANGE \nREMARK 500 LYS C 16 18.8 L L OUTSIDE RANGE \nREMARK 500 VAL C 17 23.9 L L OUTSIDE RANGE \nREMARK 500 TYR C 24 23.1 L L OUTSIDE RANGE \nREMARK 500 ALA C 26 24.5 L L OUTSIDE RANGE \nREMARK 500 \nREMARK 500 THIS ENTRY HAS 97 CHIRALITY DEVIATIONS. \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 610 \nREMARK 610 MISSING HETEROATOM \nREMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; \nREMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; \nREMARK 610 I=INSERTION CODE): \nREMARK 610 M RES C SSEQI \nREMARK 610 PO4 D 147 \nREMARK 610 PO4 B 147 \nREMARK 620 \nREMARK 620 METAL COORDINATION \nREMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; \nREMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 HEM A 142 FE \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS A 87 NE2 \nREMARK 620 2 HEM A 142 NA 100.9 \nREMARK 620 3 HEM A 142 NB 100.3 86.2 \nREMARK 620 4 HEM A 142 NC 104.6 154.5 88.3 \nREMARK 620 5 HEM A 142 ND 106.5 90.3 153.2 83.5 \nREMARK 620 N 1 2 3 4 \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 HEM B 148 FE \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS B 92 NE2 \nREMARK 620 2 HEM B 148 NA 97.7 \nREMARK 620 3 HEM B 148 NB 97.1 88.7 \nREMARK 620 4 HEM B 148 NC 104.0 158.3 90.0 \nREMARK 620 5 HEM B 148 ND 103.6 91.0 159.1 82.6 \nREMARK 620 N 1 2 3 4 \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 HEM C 142 FE \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS C 87 NE2 \nREMARK 620 2 HEM C 142 NA 92.2 \nREMARK 620 3 HEM C 142 NB 93.3 83.8 \nREMARK 620 4 HEM C 142 NC 105.8 162.0 94.8 \nREMARK 620 5 HEM C 142 ND 103.5 88.9 161.9 87.1 \nREMARK 620 N 1 2 3 4 \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 HEM D 148 FE \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS D 92 NE2 \nREMARK 620 2 HEM D 148 NA 90.2 \nREMARK 620 3 HEM D 148 NB 102.2 88.3 \nREMARK 620 4 HEM D 148 NC 109.1 160.5 84.5 \nREMARK 620 5 HEM D 148 ND 97.7 89.1 159.9 91.4 \nREMARK 620 N 1 2 3 4 \nREMARK 800 \nREMARK 800 SITE \nREMARK 800 SITE_IDENTIFIER: AC1 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 D 147 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC2 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 B 147 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC3 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM A 142 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC4 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM B 148 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC5 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM C 142 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC6 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM D 148 \nREMARK 900 \nREMARK 900 RELATED ENTRIES \nREMARK 900 RELATED ID: 2HHB RELATED DB: PDB \nREMARK 900 REFINED BY THE METHOD OF JACK AND LEVITT. THIS ENTRY \nREMARK 900 PRESENTS THE BEST ESTIMATE OF THE COORDINATES. \nREMARK 900 RELATED ID: 3HHB RELATED DB: PDB \nREMARK 900 SYMMETRY AVERAGED ABOUT THE (NON-CRYSTALLOGRAPHIC) \nREMARK 900 MOLECULAR AXIS AND THEN RE-REGULARIZED BY THE ENERGY \nREMARK 900 REFINEMENT METHOD OF LEVITT. THIS ENTRY PRESENTS \nREMARK 900 COORDINATES THAT ARE ADEQUATE FOR MOST PURPOSES, SUCH AS \nREMARK 900 COMPARISON WITH OTHER STRUCTURES. \nREMARK 900 RELATED ID: 1GLI RELATED DB: PDB \nDBREF 4HHB A 1 141 UNP P69905 HBA_HUMAN 1 141 \nDBREF 4HHB B 1 146 UNP P68871 HBB_HUMAN 1 146 \nDBREF 4HHB C 1 141 UNP P69905 HBA_HUMAN 1 141 \nDBREF 4HHB D 1 146 UNP P68871 HBB_HUMAN 1 146 \nSEQRES 1 A 141 VAL LEU SER PRO ALA ASP LYS THR ASN VAL LYS ALA ALA \nSEQRES 2 A 141 TRP GLY LYS VAL GLY ALA HIS ALA GLY GLU TYR GLY ALA \nSEQRES 3 A 141 GLU ALA LEU GLU ARG MET PHE LEU SER PHE PRO THR THR \nSEQRES 4 A 141 LYS THR TYR PHE PRO HIS PHE ASP LEU SER HIS GLY SER \nSEQRES 5 A 141 ALA GLN VAL LYS GLY HIS GLY LYS LYS VAL ALA ASP ALA \nSEQRES 6 A 141 LEU THR ASN ALA VAL ALA HIS VAL ASP ASP MET PRO ASN \nSEQRES 7 A 141 ALA LEU SER ALA LEU SER ASP LEU HIS ALA HIS LYS LEU \nSEQRES 8 A 141 ARG VAL ASP PRO VAL ASN PHE LYS LEU LEU SER HIS CYS \nSEQRES 9 A 141 LEU LEU VAL THR LEU ALA ALA HIS LEU PRO ALA GLU PHE \nSEQRES 10 A 141 THR PRO ALA VAL HIS ALA SER LEU ASP LYS PHE LEU ALA \nSEQRES 11 A 141 SER VAL SER THR VAL LEU THR SER LYS TYR ARG \nSEQRES 1 B 146 VAL HIS LEU THR PRO GLU GLU LYS SER ALA VAL THR ALA \nSEQRES 2 B 146 LEU TRP GLY LYS VAL ASN VAL ASP GLU VAL GLY GLY GLU \nSEQRES 3 B 146 ALA LEU GLY ARG LEU LEU VAL VAL TYR PRO TRP THR GLN \nSEQRES 4 B 146 ARG PHE PHE GLU SER PHE GLY ASP LEU SER THR PRO ASP \nSEQRES 5 B 146 ALA VAL MET GLY ASN PRO LYS VAL LYS ALA HIS GLY LYS \nSEQRES 6 B 146 LYS VAL LEU GLY ALA PHE SER ASP GLY LEU ALA HIS LEU \nSEQRES 7 B 146 ASP ASN LEU LYS GLY THR PHE ALA THR LEU SER GLU LEU \nSEQRES 8 B 146 HIS CYS ASP LYS LEU HIS VAL ASP PRO GLU ASN PHE ARG \nSEQRES 9 B 146 LEU LEU GLY ASN VAL LEU VAL CYS VAL LEU ALA HIS HIS \nSEQRES 10 B 146 PHE GLY LYS GLU PHE THR PRO PRO VAL GLN ALA ALA TYR \nSEQRES 11 B 146 GLN LYS VAL VAL ALA GLY VAL ALA ASN ALA LEU ALA HIS \nSEQRES 12 B 146 LYS TYR HIS \nSEQRES 1 C 141 VAL LEU SER PRO ALA ASP LYS THR ASN VAL LYS ALA ALA \nSEQRES 2 C 141 TRP GLY LYS VAL GLY ALA HIS ALA GLY GLU TYR GLY ALA \nSEQRES 3 C 141 GLU ALA LEU GLU ARG MET PHE LEU SER PHE PRO THR THR \nSEQRES 4 C 141 LYS THR TYR PHE PRO HIS PHE ASP LEU SER HIS GLY SER \nSEQRES 5 C 141 ALA GLN VAL LYS GLY HIS GLY LYS LYS VAL ALA ASP ALA \nSEQRES 6 C 141 LEU THR ASN ALA VAL ALA HIS VAL ASP ASP MET PRO ASN \nSEQRES 7 C 141 ALA LEU SER ALA LEU SER ASP LEU HIS ALA HIS LYS LEU \nSEQRES 8 C 141 ARG VAL ASP PRO VAL ASN PHE LYS LEU LEU SER HIS CYS \nSEQRES 9 C 141 LEU LEU VAL THR LEU ALA ALA HIS LEU PRO ALA GLU PHE \nSEQRES 10 C 141 THR PRO ALA VAL HIS ALA SER LEU ASP LYS PHE LEU ALA \nSEQRES 11 C 141 SER VAL SER THR VAL LEU THR SER LYS TYR ARG \nSEQRES 1 D 146 VAL HIS LEU THR PRO GLU GLU LYS SER ALA VAL THR ALA \nSEQRES 2 D 146 LEU TRP GLY LYS VAL ASN VAL ASP GLU VAL GLY GLY GLU \nSEQRES 3 D 146 ALA LEU GLY ARG LEU LEU VAL VAL TYR PRO TRP THR GLN \nSEQRES 4 D 146 ARG PHE PHE GLU SER PHE GLY ASP LEU SER THR PRO ASP \nSEQRES 5 D 146 ALA VAL MET GLY ASN PRO LYS VAL LYS ALA HIS GLY LYS \nSEQRES 6 D 146 LYS VAL LEU GLY ALA PHE SER ASP GLY LEU ALA HIS LEU \nSEQRES 7 D 146 ASP ASN LEU LYS GLY THR PHE ALA THR LEU SER GLU LEU \nSEQRES 8 D 146 HIS CYS ASP LYS LEU HIS VAL ASP PRO GLU ASN PHE ARG \nSEQRES 9 D 146 LEU LEU GLY ASN VAL LEU VAL CYS VAL LEU ALA HIS HIS \nSEQRES 10 D 146 PHE GLY LYS GLU PHE THR PRO PRO VAL GLN ALA ALA TYR \nSEQRES 11 D 146 GLN LYS VAL VAL ALA GLY VAL ALA ASN ALA LEU ALA HIS \nSEQRES 12 D 146 LYS TYR HIS \nHET PO4 D 147 1 \nHET PO4 B 147 1 \nHET HEM A 142 43 \nHET HEM B 148 43 \nHET HEM C 142 43 \nHET HEM D 148 43 \nHETNAM PO4 PHOSPHATE ION \nHETNAM HEM PROTOPORPHYRIN IX CONTAINING FE \nHETSYN HEM HEME \nFORMUL 5 PO4 2(O4 P 3-) \nFORMUL 7 HEM 4(C34 H32 FE N4 O4) \nFORMUL 11 HOH *221(H2 O) \nHELIX 1 AA SER A 3 GLY A 18 1 16 \nHELIX 2 AB HIS A 20 SER A 35 1 16 \nHELIX 3 AC PHE A 36 TYR A 42 1 7 \nHELIX 4 AD HIS A 50 GLY A 51 1DEGEN 2 RES HLX RETAIN HOMOL 2 \nHELIX 5 AE SER A 52 ALA A 71 1 20 \nHELIX 6 AF LEU A 80 ALA A 88 1 9 \nHELIX 7 AG ASP A 94 HIS A 112 1 19 \nHELIX 8 AH THR A 118 SER A 138 1 21 \nHELIX 9 BA THR B 4 VAL B 18 1 15 \nHELIX 10 BB ASN B 19 VAL B 34 1 16 \nHELIX 11 BC TYR B 35 PHE B 41 1 7 \nHELIX 12 BD THR B 50 GLY B 56 1 7 \nHELIX 13 BE ASN B 57 ALA B 76 1 20 \nHELIX 14 BF PHE B 85 CYS B 93 1 9 \nHELIX 15 BG ASP B 99 HIS B 117 1 19 \nHELIX 16 BH THR B 123 HIS B 143 1 21 \nHELIX 17 CA SER C 3 GLY C 18 1 16 \nHELIX 18 CB HIS C 20 SER C 35 1 16 \nHELIX 19 CC PHE C 36 TYR C 42 1 7 \nHELIX 20 CD HIS C 50 GLY C 51 1DEGEN 2 RES HLX RETAIN HOMOL 2 \nHELIX 21 CE SER C 52 ALA C 71 1 20 \nHELIX 22 CF LEU C 80 ALA C 88 1 9 \nHELIX 23 CG ASP C 94 HIS C 112 1 19 \nHELIX 24 CH THR C 118 SER C 138 1 21 \nHELIX 25 DA THR D 4 VAL D 18 1 15 \nHELIX 26 DB ASN D 19 VAL D 34 1 16 \nHELIX 27 DC TYR D 35 PHE D 41 1 7 \nHELIX 28 DD THR D 50 GLY D 56 1 7 \nHELIX 29 DE ASN D 57 ALA D 76 1 20 \nHELIX 30 DF PHE D 85 CYS D 93 1 9 \nHELIX 31 DG ASP D 99 HIS D 117 1 19 \nHELIX 32 DH THR D 123 HIS D 143 1 21 \nLINK NE2 HIS A 87 FE HEM A 142 1555 1555 2.14 \nLINK NE2 HIS B 92 FE HEM B 148 1555 1555 2.22 \nLINK NE2 HIS C 87 FE HEM C 142 1555 1555 2.26 \nLINK NE2 HIS D 92 FE HEM D 148 1555 1555 1.98 \nSITE 1 AC1 1 VAL D 1 \nSITE 1 AC2 1 HOH B 197 \nSITE 1 AC3 16 TYR A 42 PHE A 43 HIS A 45 PHE A 46 \nSITE 2 AC3 16 HIS A 58 LYS A 61 LEU A 86 HIS A 87 \nSITE 3 AC3 16 LEU A 91 VAL A 93 ASN A 97 PHE A 98 \nSITE 4 AC3 16 LEU A 101 LEU A 136 HOH A 144 HOH A 159 \nSITE 1 AC4 13 ALA A 53 HOH A 145 PHE B 41 HIS B 63 \nSITE 2 AC4 13 LYS B 66 VAL B 67 HIS B 92 LEU B 96 \nSITE 3 AC4 13 ASN B 102 PHE B 103 LEU B 141 HOH B 175 \nSITE 4 AC4 13 HOH B 193 \nSITE 1 AC5 15 TYR C 42 PHE C 43 HIS C 45 HIS C 58 \nSITE 2 AC5 15 LYS C 61 LEU C 83 LEU C 86 HIS C 87 \nSITE 3 AC5 15 LEU C 91 VAL C 93 ASN C 97 PHE C 98 \nSITE 4 AC5 15 LEU C 136 HOH C 149 HOH C 164 \nSITE 1 AC6 7 HIS D 63 LYS D 66 VAL D 67 HIS D 92 \nSITE 2 AC6 7 LEU D 96 ASN D 102 LEU D 141 \nCRYST1 63.150 83.590 53.800 90.00 99.34 90.00 P 1 21 1 4 \nORIGX1 0.963457 0.136613 0.230424 16.61000 \nORIGX2 -0.158977 0.983924 0.081383 13.72000 \nORIGX3 -0.215598 -0.115048 0.969683 37.65000 \nSCALE1 0.015462 0.002192 0.003698 0.26656 \nSCALE2 -0.001902 0.011771 0.000974 0.16413 \nSCALE3 -0.001062 -0.001721 0.018728 0.75059 \nMTRIX1 1 -1.000000 0.000000 0.000000 0.00001 1 \nMTRIX2 1 0.000000 1.000000 0.000000 0.00002 1 \nMTRIX3 1 0.000000 0.000000 -1.000000 0.00002 1 \nATOM 1 N VAL A 1 6.204 16.869 4.854 1.00 49.05 N \nATOM 2 CA VAL A 1 6.913 17.759 4.607 1.00 43.14 C \nATOM 3 C VAL A 1 8.504 17.378 4.797 1.00 24.80 C \nATOM 4 O VAL A 1 8.805 17.011 5.943 1.00 37.68 O \nATOM 5 CB VAL A 1 6.369 19.044 5.810 1.00 72.12 C \nATOM 6 CG1 VAL A 1 7.009 20.127 5.418 1.00 61.79 C \nATOM 7 CG2 VAL A 1 5.246 18.533 5.681 1.00 80.12 C \nATOM 8 N LEU A 2 9.096 18.040 3.857 1.00 26.44 N \nATOM 9 CA LEU A 2 10.600 17.889 4.283 1.00 26.32 C \nATOM 10 C LEU A 2 11.265 19.184 5.297 1.00 32.96 C \nATOM 11 O LEU A 2 10.813 20.177 4.647 1.00 31.90 O \nATOM 12 CB LEU A 2 11.099 18.007 2.815 1.00 29.23 C \nATOM 13 CG LEU A 2 11.322 16.956 1.934 1.00 37.71 C \nATOM 14 CD1 LEU A 2 11.468 15.596 2.337 1.00 39.10 C \nATOM 15 CD2 LEU A 2 11.423 17.268 0.300 1.00 37.47 C \nATOM 16 N SER A 3 11.584 18.730 6.148 1.00 28.01 N \nATOM 17 CA SER A 3 12.263 19.871 7.087 1.00 26.03 C \nATOM 18 C SER A 3 13.304 20.329 6.300 1.00 25.99 C \nATOM 19 O SER A 3 14.085 19.818 5.364 1.00 25.98 O \nATOM 20 CB SER A 3 12.744 19.045 8.223 1.00 23.41 C \nATOM 21 OG SER A 3 13.781 18.286 8.179 1.00 30.00 O \nATOM 22 N PRO A 4 14.196 21.422 7.097 1.00 37.49 N \nATOM 23 CA PRO A 4 15.048 21.890 6.206 1.00 38.81 C \nATOM 24 C PRO A 4 16.464 21.282 6.288 1.00 25.63 C \nATOM 25 O PRO A 4 17.212 20.899 5.409 1.00 34.38 O \nATOM 26 CB PRO A 4 15.814 23.113 7.166 1.00 50.44 C \nATOM 27 CG PRO A 4 14.493 23.536 7.638 1.00 43.42 C \nATOM 28 CD PRO A 4 13.298 22.523 7.651 1.00 42.77 C \nATOM 29 N ALA A 5 16.399 20.279 7.524 1.00 24.33 N \nATOM 30 CA ALA A 5 17.552 19.622 7.588 1.00 24.06 C \nATOM 31 C ALA A 5 17.376 18.283 6.601 1.00 20.01 C \nATOM 32 O ALA A 5 18.422 17.849 6.010 1.00 24.46 O \nATOM 33 CB ALA A 5 17.454 18.830 9.164 1.00 28.15 C \nATOM 34 N ASP A 6 16.050 17.799 6.298 1.00 21.19 N \nATOM 35 CA ASP A 6 15.881 16.887 5.120 1.00 23.14 C \nATOM 36 C ASP A 6 16.573 17.497 3.915 1.00 15.75 C \nATOM 37 O ASP A 6 17.240 16.611 3.235 1.00 18.92 O \nATOM 38 CB ASP A 6 14.530 16.515 4.983 1.00 18.68 C \nATOM 39 CG ASP A 6 13.966 15.638 6.125 1.00 21.70 C \nATOM 40 OD1 ASP A 6 14.573 14.751 6.678 1.00 19.76 O \nATOM 41 OD2 ASP A 6 12.734 15.931 6.321 1.00 21.26 O \nATOM 42 N LYS A 7 16.082 18.800 3.719 1.00 15.62 N \nATOM 43 CA LYS A 7 16.897 19.255 2.400 1.00 26.74 C \nATOM 44 C LYS A 7 18.354 19.319 2.072 1.00 24.82 C \nATOM 45 O LYS A 7 18.858 18.855 1.145 1.00 21.36 O \nATOM 46 CB LYS A 7 16.022 20.503 2.054 1.00 28.73 C \nATOM 47 CG LYS A 7 14.518 20.443 2.287 1.00 34.11 C \nATOM 48 CD LYS A 7 13.833 21.967 2.124 1.00 46.50 C \nATOM 49 CE LYS A 7 12.524 21.830 2.733 1.00 40.75 C \nATOM 50 NZ LYS A 7 12.310 23.286 2.231 1.00 50.05 N \nATOM 51 N THR A 8 18.879 19.583 3.554 1.00 20.80 N \nATOM 52 CA THR A 8 20.359 19.452 3.495 1.00 23.21 C \nATOM 53 C THR A 8 21.000 18.322 3.125 1.00 17.85 C \nATOM 54 O THR A 8 21.907 17.957 2.500 1.00 20.04 O \nATOM 55 CB THR A 8 20.762 20.269 4.939 1.00 31.90 C \nATOM 56 OG1 THR A 8 20.363 21.458 4.886 1.00 31.01 O \nATOM 57 CG2 THR A 8 22.026 20.115 4.978 1.00 43.78 C \nATOM 58 N ASN A 9 20.249 17.203 3.818 1.00 16.13 N \nATOM 59 CA ASN A 9 20.591 15.889 3.728 1.00 17.84 C \nATOM 60 C ASN A 9 20.630 15.286 2.184 1.00 14.45 C \nATOM 61 O ASN A 9 21.319 14.475 1.822 1.00 21.78 O \nATOM 62 CB ASN A 9 19.836 14.946 4.644 1.00 20.10 C \nATOM 63 CG ASN A 9 20.193 15.272 6.089 1.00 34.82 C \nATOM 64 OD1 ASN A 9 21.294 15.680 6.444 1.00 26.93 O \nATOM 65 ND2 ASN A 9 19.527 14.719 6.950 1.00 28.08 N \nATOM 66 N VAL A 10 19.435 15.546 1.583 1.00 19.64 N \nATOM 67 CA VAL A 10 19.157 15.110 0.179 1.00 13.04 C \nATOM 68 C VAL A 10 20.341 15.904 -0.719 1.00 18.71 C \nATOM 69 O VAL A 10 20.832 15.221 -1.618 1.00 22.34 O \nATOM 70 CB VAL A 10 17.776 15.394 -0.119 1.00 19.07 C \nATOM 71 CG1 VAL A 10 17.623 15.138 -1.549 1.00 21.59 C \nATOM 72 CG2 VAL A 10 16.816 14.756 0.575 1.00 22.75 C \nATOM 73 N LYS A 11 20.392 17.201 -0.404 1.00 18.31 N \nATOM 74 CA LYS A 11 21.297 18.030 -1.415 1.00 24.80 C \nATOM 75 C LYS A 11 22.762 17.451 -1.066 1.00 19.51 C \nATOM 76 O LYS A 11 23.584 17.190 -2.069 1.00 22.33 O \nATOM 77 CB LYS A 11 21.334 19.381 -1.059 1.00 39.77 C \nATOM 78 CG LYS A 11 20.229 20.052 -1.350 1.00 34.41 C \nATOM 79 CD LYS A 11 20.256 21.365 -1.389 1.00 46.95 C \nATOM 80 CE LYS A 11 18.633 21.891 -2.358 1.00 49.55 C \nATOM 81 NZ LYS A 11 18.398 23.088 -1.720 1.00 78.67 N \nATOM 82 N ALA A 12 23.031 16.766 0.069 1.00 20.60 N \nATOM 83 CA ALA A 12 24.347 16.671 -0.059 1.00 25.98 C \nATOM 84 C ALA A 12 24.529 15.278 -0.129 1.00 38.04 C \nATOM 85 O ALA A 12 25.505 14.711 -1.045 1.00 31.19 O \nATOM 86 CB ALA A 12 24.641 16.359 1.529 1.00 28.13 C \nATOM 87 N ALA A 13 23.581 14.281 -0.261 1.00 21.69 N \nATOM 88 CA ALA A 13 23.822 13.010 -0.701 1.00 19.11 C \nATOM 89 C ALA A 13 23.807 12.890 -2.423 1.00 22.93 C \nATOM 90 O ALA A 13 24.517 12.116 -2.938 1.00 24.98 O \nATOM 91 CB ALA A 13 22.612 12.109 -0.160 1.00 23.17 C \nATOM 92 N TRP A 14 22.807 13.763 -2.832 1.00 22.14 N \nATOM 93 CA TRP A 14 22.715 13.681 -4.311 1.00 21.27 C \nATOM 94 C TRP A 14 24.007 14.453 -5.015 1.00 28.97 C \nATOM 95 O TRP A 14 24.452 13.999 -6.086 1.00 27.61 O \nATOM 96 CB TRP A 14 21.129 14.484 -4.728 1.00 29.00 C \nATOM 97 CG TRP A 14 21.116 13.951 -5.830 1.00 25.79 C \nATOM 98 CD1 TRP A 14 21.182 14.904 -7.199 1.00 22.38 C \nATOM 99 CD2 TRP A 14 20.358 12.768 -6.306 1.00 20.46 C \nATOM 100 NE1 TRP A 14 20.545 13.886 -8.152 1.00 29.74 N \nATOM 101 CE2 TRP A 14 20.127 12.855 -7.917 1.00 27.75 C \nATOM 102 CE3 TRP A 14 19.993 11.556 -5.760 1.00 34.00 C \nATOM 103 CZ2 TRP A 14 19.685 11.924 -8.428 1.00 34.81 C \nATOM 104 CZ3 TRP A 14 19.443 10.605 -6.677 1.00 42.11 C \nATOM 105 CH2 TRP A 14 19.361 10.910 -7.988 1.00 47.54 C \nATOM 106 N GLY A 15 24.563 15.294 -4.064 1.00 40.92 N \nATOM 107 CA GLY A 15 25.545 16.032 -4.810 1.00 38.97 C \nATOM 108 C GLY A 15 26.606 14.720 -4.643 1.00 34.61 C \nATOM 109 O GLY A 15 27.532 14.956 -6.011 1.00 36.24 O \nATOM 110 N LYS A 16 27.023 14.192 -4.019 1.00 35.37 N \nATOM 111 CA LYS A 16 27.691 12.809 -3.990 1.00 29.09 C \nATOM 112 C LYS A 16 27.692 11.980 -5.322 1.00 27.28 C \nATOM 113 O LYS A 16 28.444 11.335 -5.752 1.00 36.62 O \nATOM 114 CB LYS A 16 27.773 11.881 -2.758 1.00 30.47 C \nATOM 115 CG LYS A 16 29.128 10.897 -2.949 1.00 47.02 C \nATOM 116 CD LYS A 16 30.512 12.265 -2.454 1.00 66.41 C \nATOM 117 CE LYS A 16 31.160 10.590 -3.127 1.00 65.00 C \nATOM 118 NZ LYS A 16 31.293 9.343 -2.468 1.00 69.28 N \nATOM 119 N VAL A 17 26.231 11.894 -5.716 1.00 40.63 N \nATOM 120 CA VAL A 17 25.763 11.093 -6.580 1.00 32.19 C \nATOM 121 C VAL A 17 26.644 11.417 -8.297 1.00 51.53 C \nATOM 122 O VAL A 17 27.090 10.850 -8.486 1.00 36.95 O \nATOM 123 CB VAL A 17 24.455 10.688 -6.704 1.00 24.77 C \nATOM 124 CG1 VAL A 17 24.024 10.418 -8.088 1.00 21.73 C \nATOM 125 CG2 VAL A 17 23.718 9.922 -5.546 1.00 23.90 C \nATOM 126 N GLY A 18 26.340 12.947 -7.963 1.00 36.07 N \nATOM 127 CA GLY A 18 27.063 13.723 -8.931 1.00 37.64 C \nATOM 128 C GLY A 18 26.574 12.969 -10.560 1.00 27.84 C \nATOM 129 O GLY A 18 25.253 13.110 -10.707 1.00 34.16 O \nATOM 130 N ALA A 19 27.657 12.515 -11.022 1.00 35.70 N \nATOM 131 CA ALA A 19 27.728 12.613 -12.429 1.00 37.59 C \nATOM 132 C ALA A 19 27.500 10.976 -12.552 1.00 34.69 C \nATOM 133 O ALA A 19 27.084 10.420 -13.842 1.00 48.59 O \nATOM 134 CB ALA A 19 29.012 12.664 -13.280 1.00 46.19 C \nATOM 135 N HIS A 20 27.156 10.119 -11.606 1.00 20.24 N \nATOM 136 CA HIS A 20 26.883 8.665 -11.713 1.00 19.03 C \nATOM 137 C HIS A 20 25.297 8.749 -11.742 1.00 17.82 C \nATOM 138 O HIS A 20 24.744 7.547 -11.745 1.00 20.59 O \nATOM 139 CB HIS A 20 27.211 8.007 -10.561 1.00 31.92 C \nATOM 140 CG HIS A 20 28.495 7.629 -10.284 1.00 45.35 C \nATOM 141 ND1 HIS A 20 29.488 7.023 -11.531 1.00 52.86 N \nATOM 142 CD2 HIS A 20 29.445 8.698 -9.743 1.00 43.12 C \nATOM 143 CE1 HIS A 20 30.546 7.246 -10.801 1.00 68.75 C \nATOM 144 NE2 HIS A 20 30.729 7.865 -10.003 1.00 55.89 N \nATOM 145 N ALA A 21 24.687 9.784 -11.799 1.00 29.55 N \nATOM 146 CA ALA A 21 23.159 9.917 -11.488 1.00 29.36 C \nATOM 147 C ALA A 21 22.579 8.284 -12.650 1.00 46.23 C \nATOM 148 O ALA A 21 21.659 8.109 -12.129 1.00 27.88 O \nATOM 149 CB ALA A 21 22.561 11.174 -11.335 1.00 28.64 C \nATOM 150 N GLY A 22 22.741 9.029 -13.713 1.00 27.74 N \nATOM 151 CA GLY A 22 22.302 7.955 -14.644 1.00 29.10 C \nATOM 152 C GLY A 22 22.405 6.768 -14.523 1.00 40.30 C \nATOM 153 O GLY A 22 21.884 5.714 -14.971 1.00 33.08 O \nATOM 154 N GLU A 23 23.751 6.163 -14.331 1.00 22.76 N \nATOM 155 CA GLU A 23 24.084 4.748 -14.144 1.00 14.60 C \nATOM 156 C GLU A 23 23.211 4.210 -12.893 1.00 13.41 C \nATOM 157 O GLU A 23 22.937 3.039 -12.842 1.00 16.24 O \nATOM 158 CB GLU A 23 25.664 4.939 -13.797 1.00 20.16 C \nATOM 159 CG GLU A 23 26.201 3.519 -13.776 1.00 40.65 C \nATOM 160 CD GLU A 23 28.243 3.900 -13.483 1.00 70.75 C \nATOM 161 OE1 GLU A 23 27.931 3.380 -11.875 1.00 57.57 O \nATOM 162 OE2 GLU A 23 28.452 5.212 -13.971 1.00 57.46 O \nATOM 163 N TYR A 24 23.179 5.044 -11.863 1.00 18.60 N \nATOM 164 CA TYR A 24 22.505 4.593 -10.679 1.00 26.35 C \nATOM 165 C TYR A 24 21.016 4.562 -11.095 1.00 17.67 C \nATOM 166 O TYR A 24 20.360 3.603 -10.478 1.00 17.15 O \nATOM 167 CB TYR A 24 22.464 5.807 -9.581 1.00 21.47 C \nATOM 168 CG TYR A 24 23.992 5.643 -8.868 1.00 17.94 C \nATOM 169 CD1 TYR A 24 24.282 6.445 -7.897 1.00 25.54 C \nATOM 170 CD2 TYR A 24 24.950 4.858 -9.353 1.00 18.41 C \nATOM 171 CE1 TYR A 24 25.677 6.369 -7.422 1.00 27.77 C \nATOM 172 CE2 TYR A 24 26.305 4.768 -8.960 1.00 24.84 C \nATOM 173 CZ TYR A 24 26.528 5.702 -7.748 1.00 28.92 C \nATOM 174 OH TYR A 24 27.827 5.849 -7.564 1.00 33.79 O \nATOM 175 N GLY A 25 20.378 5.478 -11.759 1.00 17.58 N \nATOM 176 CA GLY A 25 19.016 5.420 -12.390 1.00 16.95 C \nATOM 177 C GLY A 25 18.833 4.130 -12.941 1.00 12.93 C \nATOM 178 O GLY A 25 17.819 3.343 -12.872 1.00 14.53 O \nATOM 179 N ALA A 26 19.615 3.604 -13.915 1.00 15.78 N \nATOM 180 CA ALA A 26 19.582 2.579 -14.539 1.00 18.05 C \nATOM 181 C ALA A 26 19.480 1.089 -13.772 1.00 13.38 C \nATOM 182 O ALA A 26 18.901 0.084 -13.805 1.00 13.68 O \nATOM 183 CB ALA A 26 20.556 2.124 -15.501 1.00 21.17 C \nATOM 184 N GLU A 27 20.535 1.124 -12.715 1.00 13.26 N \nATOM 185 CA GLU A 27 20.575 0.021 -11.753 1.00 15.73 C \nATOM 186 C GLU A 27 19.308 -0.043 -10.886 1.00 9.69 C \nATOM 187 O GLU A 27 18.918 -1.164 -10.735 1.00 13.70 O \nATOM 188 CB GLU A 27 21.903 0.397 -10.962 1.00 17.47 C \nATOM 189 CG GLU A 27 21.998 -0.702 -9.888 1.00 16.72 C \nATOM 190 CD GLU A 27 23.378 -0.554 -8.914 1.00 28.34 C \nATOM 191 OE1 GLU A 27 23.164 -0.938 -7.844 1.00 20.53 O \nATOM 192 OE2 GLU A 27 24.282 0.068 -9.385 1.00 20.32 O \nATOM 193 N ALA A 28 18.802 1.101 -10.459 1.00 11.71 N \nATOM 194 CA ALA A 28 17.589 1.092 -9.707 1.00 14.08 C \nATOM 195 C ALA A 28 16.437 0.281 -10.410 1.00 18.50 C \nATOM 196 O ALA A 28 15.609 -0.358 -10.010 1.00 12.43 O \nATOM 197 CB ALA A 28 17.166 2.432 -9.252 1.00 19.09 C \nATOM 198 N LEU A 29 16.400 0.918 -11.698 1.00 12.19 N \nATOM 199 CA LEU A 29 15.328 0.075 -12.594 1.00 17.48 C \nATOM 200 C LEU A 29 15.559 -1.439 -12.734 1.00 9.74 C \nATOM 201 O LEU A 29 14.606 -2.189 -12.644 1.00 10.80 O \nATOM 202 CB LEU A 29 15.302 0.859 -14.203 1.00 12.13 C \nATOM 203 CG LEU A 29 14.894 2.291 -14.067 1.00 14.66 C \nATOM 204 CD1 LEU A 29 15.261 2.690 -15.515 1.00 16.80 C \nATOM 205 CD2 LEU A 29 13.402 2.225 -13.944 1.00 18.58 C \nATOM 206 N GLU A 30 16.843 -1.859 -13.083 1.00 9.20 N \nATOM 207 CA GLU A 30 17.065 -3.260 -13.067 1.00 11.66 C \nATOM 208 C GLU A 30 16.682 -4.043 -11.806 1.00 13.48 C \nATOM 209 O GLU A 30 16.222 -5.112 -11.842 1.00 17.00 O \nATOM 210 CB GLU A 30 18.445 -3.450 -13.556 1.00 19.11 C \nATOM 211 CG GLU A 30 18.613 -4.789 -13.421 1.00 27.23 C \nATOM 212 CD GLU A 30 20.397 -5.050 -14.290 1.00 43.77 C \nATOM 213 OE1 GLU A 30 21.034 -4.018 -14.191 1.00 45.21 O \nATOM 214 OE2 GLU A 30 20.320 -6.204 -14.925 1.00 45.13 O \nATOM 215 N ARG A 31 17.074 -3.325 -10.709 1.00 11.70 N \nATOM 216 CA ARG A 31 16.706 -3.885 -9.384 1.00 13.69 C \nATOM 217 C ARG A 31 15.116 -4.077 -9.266 1.00 13.95 C \nATOM 218 O ARG A 31 14.772 -5.201 -8.729 1.00 16.42 O \nATOM 219 CB ARG A 31 17.207 -3.143 -8.212 1.00 9.32 C \nATOM 220 CG ARG A 31 18.786 -3.298 -8.162 1.00 14.85 C \nATOM 221 CD ARG A 31 19.223 -2.383 -7.101 1.00 20.12 C \nATOM 222 NE ARG A 31 20.863 -2.372 -6.759 1.00 14.83 N \nATOM 223 CZ ARG A 31 21.361 -3.431 -6.210 1.00 13.22 C \nATOM 224 NH1 ARG A 31 20.746 -4.460 -5.716 1.00 11.40 N \nATOM 225 NH2 ARG A 31 22.719 -3.344 -6.301 1.00 17.34 N \nATOM 226 N MET A 32 14.439 -3.020 -9.681 1.00 11.37 N \nATOM 227 CA MET A 32 13.032 -3.139 -9.600 1.00 10.16 C \nATOM 228 C MET A 32 12.471 -4.206 -10.484 1.00 12.10 C \nATOM 229 O MET A 32 11.562 -5.027 -10.075 1.00 12.78 O \nATOM 230 CB MET A 32 12.387 -1.842 -9.978 1.00 12.48 C \nATOM 231 CG MET A 32 10.889 -1.620 -9.930 1.00 17.73 C \nATOM 232 SD MET A 32 10.285 -0.089 -10.543 1.00 15.12 S \nATOM 233 CE MET A 32 10.633 -0.449 -12.284 1.00 11.32 C \nATOM 234 N PHE A 33 12.859 -4.341 -11.658 1.00 13.98 N \nATOM 235 CA PHE A 33 12.423 -5.476 -12.584 1.00 16.07 C \nATOM 236 C PHE A 33 12.551 -6.737 -12.305 1.00 12.29 C \nATOM 237 O PHE A 33 11.788 -7.686 -12.349 1.00 14.84 O \nATOM 238 CB PHE A 33 12.947 -5.237 -13.990 1.00 11.16 C \nATOM 239 CG PHE A 33 12.536 -3.998 -14.641 1.00 10.01 C \nATOM 240 CD1 PHE A 33 11.466 -3.383 -14.673 1.00 13.62 C \nATOM 241 CD2 PHE A 33 13.679 -3.464 -15.536 1.00 19.46 C \nATOM 242 CE1 PHE A 33 11.074 -2.180 -15.483 1.00 17.65 C \nATOM 243 CE2 PHE A 33 13.177 -2.070 -16.087 1.00 14.83 C \nATOM 244 CZ PHE A 33 12.158 -1.591 -16.095 1.00 12.93 C \nATOM 245 N LEU A 34 13.735 -6.963 -11.432 1.00 16.04 N \nATOM 246 CA LEU A 34 14.079 -8.337 -11.022 1.00 14.57 C \nATOM 247 C LEU A 34 13.293 -8.578 -9.676 1.00 17.64 C \nATOM 248 O LEU A 34 12.997 -9.724 -9.442 1.00 18.98 O \nATOM 249 CB LEU A 34 15.453 -8.526 -10.814 1.00 18.08 C \nATOM 250 CG LEU A 34 16.401 -8.680 -11.761 1.00 28.60 C \nATOM 251 CD1 LEU A 34 17.957 -8.573 -11.703 1.00 25.37 C \nATOM 252 CD2 LEU A 34 15.936 -9.330 -12.871 1.00 34.83 C \nATOM 253 N SER A 35 13.220 -7.510 -8.706 1.00 15.41 N \nATOM 254 CA SER A 35 12.815 -7.908 -7.502 1.00 14.95 C \nATOM 255 C SER A 35 11.238 -7.909 -7.418 1.00 15.69 C \nATOM 256 O SER A 35 10.517 -8.531 -6.585 1.00 14.29 O \nATOM 257 CB SER A 35 13.131 -6.749 -6.442 1.00 13.14 C \nATOM 258 OG SER A 35 14.485 -7.014 -6.085 1.00 17.78 O \nATOM 259 N PHE A 36 10.680 -7.033 -8.262 1.00 13.54 N \nATOM 260 CA PHE A 36 9.195 -6.850 -8.454 1.00 13.46 C \nATOM 261 C PHE A 36 8.843 -6.910 -9.927 1.00 8.62 C \nATOM 262 O PHE A 36 8.478 -5.788 -10.556 1.00 14.12 O \nATOM 263 CB PHE A 36 8.936 -5.457 -7.919 1.00 16.50 C \nATOM 264 CG PHE A 36 9.418 -4.974 -6.493 1.00 13.63 C \nATOM 265 CD1 PHE A 36 10.591 -4.292 -6.329 1.00 11.92 C \nATOM 266 CD2 PHE A 36 8.828 -5.831 -5.362 1.00 19.28 C \nATOM 267 CE1 PHE A 36 11.048 -4.090 -5.054 1.00 15.75 C \nATOM 268 CE2 PHE A 36 9.372 -5.629 -4.112 1.00 13.78 C \nATOM 269 CZ PHE A 36 10.535 -4.872 -4.007 1.00 15.33 C \nATOM 270 N PRO A 37 8.621 -8.156 -10.145 1.00 14.18 N \nATOM 271 CA PRO A 37 8.292 -8.333 -11.715 1.00 17.12 C \nATOM 272 C PRO A 37 7.088 -7.804 -12.224 1.00 17.85 C \nATOM 273 O PRO A 37 6.976 -7.542 -13.453 1.00 18.50 O \nATOM 274 CB PRO A 37 8.433 -9.844 -11.897 1.00 23.37 C \nATOM 275 CG PRO A 37 8.573 -10.410 -10.572 1.00 28.27 C \nATOM 276 CD PRO A 37 8.857 -9.204 -9.532 1.00 20.43 C \nATOM 277 N THR A 38 6.105 -7.481 -11.322 1.00 18.86 N \nATOM 278 CA THR A 38 4.849 -6.949 -11.938 1.00 14.66 C \nATOM 279 C THR A 38 5.134 -5.609 -12.568 1.00 12.72 C \nATOM 280 O THR A 38 4.433 -5.064 -13.326 1.00 15.75 O \nATOM 281 CB THR A 38 3.879 -6.749 -10.732 1.00 19.10 C \nATOM 282 OG1 THR A 38 4.340 -6.112 -9.661 1.00 18.82 O \nATOM 283 CG2 THR A 38 3.543 -8.224 -10.416 1.00 22.69 C \nATOM 284 N THR A 39 6.269 -4.882 -12.154 1.00 14.27 N \nATOM 285 CA THR A 39 6.491 -3.556 -12.776 1.00 10.19 C \nATOM 286 C THR A 39 6.886 -3.690 -14.302 1.00 10.17 C \nATOM 287 O THR A 39 6.836 -2.719 -14.886 1.00 14.01 O \nATOM 288 CB THR A 39 7.510 -2.917 -11.996 1.00 15.56 C \nATOM 289 OG1 THR A 39 8.881 -3.562 -11.937 1.00 14.68 O \nATOM 290 CG2 THR A 39 7.258 -2.652 -10.511 1.00 20.52 C \nATOM 291 N LYS A 40 7.174 -4.831 -14.593 1.00 14.72 N \nATOM 292 CA LYS A 40 7.574 -4.871 -15.954 1.00 15.89 C \nATOM 293 C LYS A 40 6.392 -4.785 -17.012 1.00 21.37 C \nATOM 294 O LYS A 40 6.437 -4.614 -18.103 1.00 15.72 O \nATOM 295 CB LYS A 40 8.145 -6.482 -16.338 1.00 11.64 C \nATOM 296 CG LYS A 40 9.529 -6.584 -15.725 1.00 16.19 C \nATOM 297 CD LYS A 40 10.167 -7.889 -16.138 1.00 23.35 C \nATOM 298 CE LYS A 40 9.677 -9.033 -15.597 1.00 24.42 C \nATOM 299 NZ LYS A 40 10.352 -10.362 -15.922 1.00 19.04 N \nATOM 300 N THR A 41 5.127 -4.865 -16.397 1.00 13.16 N \nATOM 301 CA THR A 41 3.875 -4.707 -17.174 1.00 14.78 C \nATOM 302 C THR A 41 3.932 -3.487 -17.746 1.00 15.32 C \nATOM 303 O THR A 41 3.044 -3.054 -18.672 1.00 15.67 O \nATOM 304 CB THR A 41 2.612 -5.037 -16.228 1.00 15.38 C \nATOM 305 OG1 THR A 41 2.526 -4.071 -15.248 1.00 14.93 O \nATOM 306 CG2 THR A 41 2.578 -6.405 -15.884 1.00 16.57 C \nATOM 307 N TYR A 42 4.610 -2.356 -17.311 1.00 10.46 N \nATOM 308 CA TYR A 42 4.398 -1.015 -17.861 1.00 12.73 C \nATOM 309 C TYR A 42 5.571 -0.792 -19.101 1.00 7.07 C \nATOM 310 O TYR A 42 5.611 0.312 -19.642 1.00 12.11 O \nATOM 311 CB TYR A 42 4.898 -0.049 -16.794 1.00 14.67 C \nATOM 312 CG TYR A 42 3.618 0.026 -15.875 1.00 13.54 C \nATOM 313 CD1 TYR A 42 2.437 0.794 -16.095 1.00 19.68 C \nATOM 314 CD2 TYR A 42 3.661 -0.765 -14.634 1.00 18.38 C \nATOM 315 CE1 TYR A 42 1.433 0.570 -15.142 1.00 23.98 C \nATOM 316 CE2 TYR A 42 2.601 -0.739 -13.758 1.00 13.41 C \nATOM 317 CZ TYR A 42 1.469 -0.048 -14.033 1.00 18.96 C \nATOM 318 OH TYR A 42 0.436 -0.054 -13.115 1.00 19.81 O \nATOM 319 N PHE A 43 6.476 -1.826 -19.154 1.00 17.11 N \nATOM 320 CA PHE A 43 7.621 -1.843 -20.115 1.00 18.18 C \nATOM 321 C PHE A 43 7.472 -2.895 -21.133 1.00 24.86 C \nATOM 322 O PHE A 43 8.506 -3.413 -21.456 1.00 22.13 O \nATOM 323 CB PHE A 43 8.883 -1.731 -19.445 1.00 15.44 C \nATOM 324 CG PHE A 43 9.117 -0.406 -18.576 1.00 14.36 C \nATOM 325 CD1 PHE A 43 8.554 -0.479 -17.198 1.00 14.47 C \nATOM 326 CD2 PHE A 43 9.564 0.739 -18.886 1.00 16.54 C \nATOM 327 CE1 PHE A 43 8.777 0.624 -16.478 1.00 20.56 C \nATOM 328 CE2 PHE A 43 9.747 1.973 -18.107 1.00 17.61 C \nATOM 329 CZ PHE A 43 9.344 1.707 -16.778 1.00 18.88 C \nATOM 330 N PRO A 44 6.315 -3.239 -21.641 1.00 18.09 N \nATOM 331 CA PRO A 44 6.381 -4.414 -22.439 1.00 22.24 C \nATOM 332 C PRO A 44 7.028 -3.933 -24.077 1.00 24.15 C \nATOM 333 O PRO A 44 7.495 -4.754 -24.733 1.00 24.01 O \nATOM 334 CB PRO A 44 5.048 -4.531 -22.752 1.00 28.44 C \nATOM 335 CG PRO A 44 4.370 -3.210 -22.675 1.00 24.77 C \nATOM 336 CD PRO A 44 5.151 -2.594 -21.501 1.00 21.37 C \nATOM 337 N HIS A 45 7.181 -2.759 -24.200 1.00 22.61 N \nATOM 338 CA HIS A 45 7.861 -2.190 -25.416 1.00 32.33 C \nATOM 339 C HIS A 45 9.330 -2.042 -25.421 1.00 27.50 C \nATOM 340 O HIS A 45 9.974 -1.539 -26.257 1.00 22.34 O \nATOM 341 CB HIS A 45 7.358 -0.919 -25.693 1.00 28.91 C \nATOM 342 CG HIS A 45 7.192 0.375 -24.801 1.00 24.48 C \nATOM 343 ND1 HIS A 45 6.886 -0.058 -23.407 1.00 28.61 N \nATOM 344 CD2 HIS A 45 7.956 1.463 -24.795 1.00 25.11 C \nATOM 345 CE1 HIS A 45 7.011 1.085 -22.716 1.00 26.97 C \nATOM 346 NE2 HIS A 45 7.765 2.042 -23.628 1.00 30.40 N \nATOM 347 N PHE A 46 10.122 -2.386 -24.054 1.00 17.28 N \nATOM 348 CA PHE A 46 11.455 -2.262 -23.909 1.00 16.89 C \nATOM 349 C PHE A 46 12.005 -3.636 -24.127 1.00 16.17 C \nATOM 350 O PHE A 46 11.604 -4.686 -23.635 1.00 18.14 O \nATOM 351 CB PHE A 46 11.684 -1.700 -22.434 1.00 19.02 C \nATOM 352 CG PHE A 46 11.699 -0.399 -22.451 1.00 24.73 C \nATOM 353 CD1 PHE A 46 12.430 0.377 -21.434 1.00 19.60 C \nATOM 354 CD2 PHE A 46 11.298 0.412 -23.118 1.00 32.07 C \nATOM 355 CE1 PHE A 46 12.410 1.666 -21.260 1.00 16.62 C \nATOM 356 CE2 PHE A 46 11.265 1.969 -23.113 1.00 32.95 C \nATOM 357 CZ PHE A 46 11.777 2.738 -22.175 1.00 26.82 C \nATOM 358 N ASP A 47 13.392 -3.464 -24.534 1.00 19.28 N \nATOM 359 CA ASP A 47 14.201 -4.676 -24.267 1.00 21.11 C \nATOM 360 C ASP A 47 14.839 -4.498 -22.659 1.00 19.86 C \nATOM 361 O ASP A 47 15.431 -3.489 -22.547 1.00 21.26 O \nATOM 362 CB ASP A 47 15.523 -4.420 -25.240 1.00 18.49 C \nATOM 363 CG ASP A 47 16.401 -5.761 -25.037 1.00 31.25 C \nATOM 364 OD1 ASP A 47 16.311 -6.607 -24.275 1.00 29.75 O \nATOM 365 OD2 ASP A 47 17.439 -5.328 -25.588 1.00 43.41 O \nATOM 366 N LEU A 48 14.368 -5.324 -22.041 1.00 24.03 N \nATOM 367 CA LEU A 48 14.753 -5.341 -20.734 1.00 18.27 C \nATOM 368 C LEU A 48 15.791 -6.404 -20.198 1.00 36.02 C \nATOM 369 O LEU A 48 16.171 -6.209 -19.141 1.00 39.74 O \nATOM 370 CB LEU A 48 13.415 -5.610 -19.721 1.00 19.69 C \nATOM 371 CG LEU A 48 12.489 -4.486 -19.789 1.00 21.82 C \nATOM 372 CD1 LEU A 48 11.174 -5.208 -18.951 1.00 33.27 C \nATOM 373 CD2 LEU A 48 12.620 -3.262 -19.549 1.00 24.10 C \nATOM 374 N SER A 49 16.783 -6.499 -21.225 1.00 29.95 N \nATOM 375 CA SER A 49 18.122 -7.384 -21.060 1.00 36.57 C \nATOM 376 C SER A 49 18.846 -6.374 -20.277 1.00 27.84 C \nATOM 377 O SER A 49 19.000 -5.086 -20.358 1.00 22.88 O \nATOM 378 CB SER A 49 18.154 -8.122 -22.211 1.00 37.22 C \nATOM 379 OG SER A 49 18.651 -7.428 -22.904 1.00 43.53 O \nATOM 380 N HIS A 50 19.910 -7.126 -19.381 1.00 28.70 N \nATOM 381 CA HIS A 50 20.458 -5.929 -18.816 1.00 33.73 C \nATOM 382 C HIS A 50 21.497 -5.179 -19.493 1.00 26.32 C \nATOM 383 O HIS A 50 22.162 -5.918 -20.594 1.00 31.00 O \nATOM 384 CB HIS A 50 21.839 -7.147 -17.996 1.00 52.72 C \nATOM 385 CG HIS A 50 22.748 -6.326 -17.477 1.00 44.40 C \nATOM 386 ND1 HIS A 50 22.626 -5.701 -16.215 1.00 33.80 N \nATOM 387 CD2 HIS A 50 24.218 -6.937 -17.247 1.00 47.43 C \nATOM 388 CE1 HIS A 50 23.812 -5.042 -15.891 1.00 41.56 C \nATOM 389 NE2 HIS A 50 24.721 -5.696 -16.698 1.00 46.05 N \nATOM 390 N GLY A 51 21.750 -4.254 -19.494 1.00 24.77 N \nATOM 391 CA GLY A 51 22.455 -3.151 -20.084 1.00 47.57 C \nATOM 392 C GLY A 51 21.857 -2.536 -21.373 1.00 38.90 C \nATOM 393 O GLY A 51 22.594 -2.038 -22.085 1.00 36.29 O \nATOM 394 N SER A 52 20.675 -3.017 -21.484 1.00 31.32 N \nATOM 395 CA SER A 52 19.963 -2.196 -22.851 1.00 26.23 C \nATOM 396 C SER A 52 20.134 -0.997 -22.782 1.00 16.57 C \nATOM 397 O SER A 52 19.933 -0.129 -21.983 1.00 20.02 O \nATOM 398 CB SER A 52 18.619 -2.881 -22.964 1.00 27.24 C \nATOM 399 OG SER A 52 17.746 -2.046 -22.388 1.00 23.82 O \nATOM 400 N ALA A 53 20.194 -0.382 -24.103 1.00 17.74 N \nATOM 401 CA ALA A 53 20.270 0.998 -24.154 1.00 23.86 C \nATOM 402 C ALA A 53 18.923 1.773 -23.848 1.00 16.18 C \nATOM 403 O ALA A 53 18.953 2.849 -23.330 1.00 19.42 O \nATOM 404 CB ALA A 53 20.303 1.395 -25.787 1.00 25.47 C \nATOM 405 N GLN A 54 17.736 0.981 -23.874 1.00 20.85 N \nATOM 406 CA GLN A 54 16.512 1.657 -23.573 1.00 13.59 C \nATOM 407 C GLN A 54 16.574 1.828 -21.914 1.00 19.26 C \nATOM 408 O GLN A 54 15.942 2.867 -21.609 1.00 20.48 O \nATOM 409 CB GLN A 54 15.353 0.611 -23.904 1.00 15.39 C \nATOM 410 CG GLN A 54 14.983 0.803 -25.364 1.00 20.40 C \nATOM 411 CD GLN A 54 14.209 -0.311 -25.782 1.00 15.48 C \nATOM 412 OE1 GLN A 54 14.579 -1.521 -25.849 1.00 23.45 O \nATOM 413 NE2 GLN A 54 13.268 -0.063 -26.856 1.00 19.86 N \nATOM 414 N VAL A 55 16.964 0.770 -21.300 1.00 16.87 N \nATOM 415 CA VAL A 55 17.057 0.967 -19.825 1.00 16.48 C \nATOM 416 C VAL A 55 17.956 2.003 -19.318 1.00 17.36 C \nATOM 417 O VAL A 55 17.791 2.873 -18.570 1.00 18.40 O \nATOM 418 CB VAL A 55 17.306 -0.514 -19.268 1.00 14.78 C \nATOM 419 CG1 VAL A 55 17.609 -0.401 -17.796 1.00 21.77 C \nATOM 420 CG2 VAL A 55 16.107 -1.297 -19.446 1.00 16.83 C \nATOM 421 N LYS A 56 19.228 1.986 -19.953 1.00 16.43 N \nATOM 422 CA LYS A 56 20.094 3.039 -19.797 1.00 16.52 C \nATOM 423 C LYS A 56 19.566 4.272 -19.699 1.00 21.58 C \nATOM 424 O LYS A 56 19.825 5.350 -19.163 1.00 20.11 O \nATOM 425 CB LYS A 56 21.563 2.786 -20.316 1.00 18.35 C \nATOM 426 CG LYS A 56 21.968 1.412 -19.848 1.00 28.49 C \nATOM 427 CD LYS A 56 23.832 1.798 -20.631 1.00 44.71 C \nATOM 428 CE LYS A 56 24.647 0.185 -20.276 1.00 47.65 C \nATOM 429 NZ LYS A 56 26.042 0.618 -20.926 1.00 52.31 N \nATOM 430 N GLY A 57 19.018 4.549 -21.123 1.00 17.21 N \nATOM 431 CA GLY A 57 18.386 5.829 -21.439 1.00 25.10 C \nATOM 432 C GLY A 57 17.163 6.322 -20.441 1.00 19.44 C \nATOM 433 O GLY A 57 17.339 7.478 -20.078 1.00 20.54 O \nATOM 434 N HIS A 58 16.465 5.322 -20.170 1.00 18.79 N \nATOM 435 CA HIS A 58 15.350 5.701 -19.218 1.00 20.27 C \nATOM 436 C HIS A 58 15.995 6.080 -17.623 1.00 13.51 C \nATOM 437 O HIS A 58 15.432 7.056 -17.182 1.00 17.47 O \nATOM 438 CB HIS A 58 14.449 4.447 -19.262 1.00 17.90 C \nATOM 439 CG HIS A 58 13.058 4.996 -18.478 1.00 15.76 C \nATOM 440 ND1 HIS A 58 12.287 6.114 -18.800 1.00 20.40 N \nATOM 441 CD2 HIS A 58 12.522 4.394 -17.450 1.00 20.31 C \nATOM 442 CE1 HIS A 58 11.473 6.092 -17.719 1.00 20.13 C \nATOM 443 NE2 HIS A 58 11.497 5.103 -17.065 1.00 21.08 N \nATOM 444 N GLY A 59 16.881 5.222 -17.443 1.00 14.95 N \nATOM 445 CA GLY A 59 17.562 5.623 -16.096 1.00 18.11 C \nATOM 446 C GLY A 59 18.124 6.806 -15.942 1.00 19.85 C \nATOM 447 O GLY A 59 17.932 7.718 -15.003 1.00 15.36 O \nATOM 448 N LYS A 60 18.701 7.399 -17.074 1.00 17.17 N \nATOM 449 CA LYS A 60 19.105 8.846 -17.109 1.00 18.34 C \nATOM 450 C LYS A 60 18.266 9.905 -16.940 1.00 18.03 C \nATOM 451 O LYS A 60 18.249 10.847 -16.377 1.00 18.72 O \nATOM 452 CB LYS A 60 20.142 9.096 -18.402 1.00 30.65 C \nATOM 453 CG LYS A 60 20.617 10.355 -18.546 1.00 41.57 C \nATOM 454 CD LYS A 60 21.486 10.272 -19.721 1.00 63.44 C \nATOM 455 CE LYS A 60 22.042 12.123 -19.760 1.00 44.10 C \nATOM 456 NZ LYS A 60 23.253 10.931 -21.838 1.00 49.08 N \nATOM 457 N LYS A 61 17.057 9.480 -17.740 1.00 16.33 N \nATOM 458 CA LYS A 61 15.986 10.442 -17.612 1.00 17.87 C \nATOM 459 C LYS A 61 15.127 10.479 -16.158 1.00 14.89 C \nATOM 460 O LYS A 61 14.981 11.608 -15.829 1.00 19.71 O \nATOM 461 CB LYS A 61 14.717 10.033 -18.529 1.00 25.67 C \nATOM 462 CG LYS A 61 14.971 10.361 -20.143 1.00 41.04 C \nATOM 463 CD LYS A 61 13.959 9.646 -21.043 1.00 54.25 C \nATOM 464 CE LYS A 61 14.061 9.666 -21.851 1.00 78.95 C \nATOM 465 NZ LYS A 61 13.029 9.011 -23.092 1.00 43.58 N \nATOM 466 N VAL A 62 15.316 9.304 -15.709 1.00 15.10 N \nATOM 467 CA VAL A 62 14.699 9.322 -14.234 1.00 16.18 C \nATOM 468 C VAL A 62 15.686 10.200 -13.093 1.00 18.93 C \nATOM 469 O VAL A 62 15.095 11.051 -12.555 1.00 16.64 O \nATOM 470 CB VAL A 62 14.660 7.890 -13.835 1.00 13.59 C \nATOM 471 CG1 VAL A 62 14.141 7.704 -12.419 1.00 20.28 C \nATOM 472 CG2 VAL A 62 13.407 7.365 -14.552 1.00 17.24 C \nATOM 473 N ALA A 63 16.863 9.822 -13.546 1.00 18.60 N \nATOM 474 CA ALA A 63 17.806 10.661 -12.634 1.00 14.91 C \nATOM 475 C ALA A 63 18.050 11.967 -12.922 1.00 18.47 C \nATOM 476 O ALA A 63 17.940 12.889 -11.976 1.00 18.58 O \nATOM 477 CB ALA A 63 19.170 9.768 -12.782 1.00 37.76 C \nATOM 478 N ASP A 64 17.821 12.573 -14.198 1.00 16.80 N \nATOM 479 CA ASP A 64 17.733 13.912 -14.174 1.00 24.74 C \nATOM 480 C ASP A 64 16.549 14.773 -13.697 1.00 17.12 C \nATOM 481 O ASP A 64 16.672 15.717 -13.116 1.00 22.08 O \nATOM 482 CB ASP A 64 17.603 14.212 -15.737 1.00 35.97 C \nATOM 483 CG ASP A 64 19.349 14.293 -16.612 1.00 31.06 C \nATOM 484 OD1 ASP A 64 20.156 13.672 -15.497 1.00 35.72 O \nATOM 485 OD2 ASP A 64 18.977 14.172 -17.839 1.00 43.58 O \nATOM 486 N ALA A 65 15.332 13.912 -13.869 1.00 13.28 N \nATOM 487 CA ALA A 65 14.329 14.415 -13.017 1.00 17.27 C \nATOM 488 C ALA A 65 14.445 14.482 -11.415 1.00 13.03 C \nATOM 489 O ALA A 65 13.989 15.536 -11.013 1.00 17.77 O \nATOM 490 CB ALA A 65 12.982 13.578 -13.361 1.00 23.35 C \nATOM 491 N LEU A 66 15.162 13.498 -11.063 1.00 15.51 N \nATOM 492 CA LEU A 66 15.339 13.706 -9.605 1.00 11.63 C \nATOM 493 C LEU A 66 16.337 14.754 -9.333 1.00 19.15 C \nATOM 494 O LEU A 66 16.146 15.585 -8.334 1.00 19.52 O \nATOM 495 CB LEU A 66 15.829 12.371 -9.144 1.00 13.76 C \nATOM 496 CG LEU A 66 14.823 11.115 -8.963 1.00 19.82 C \nATOM 497 CD1 LEU A 66 15.489 9.880 -8.746 1.00 18.79 C \nATOM 498 CD2 LEU A 66 13.658 11.434 -8.143 1.00 21.54 C \nATOM 499 N THR A 67 17.286 14.890 -10.137 1.00 15.35 N \nATOM 500 CA THR A 67 18.223 15.978 -10.096 1.00 19.22 C \nATOM 501 C THR A 67 17.538 17.420 -10.103 1.00 19.35 C \nATOM 502 O THR A 67 17.647 18.426 -9.135 1.00 25.50 O \nATOM 503 CB THR A 67 19.391 15.815 -10.975 1.00 27.92 C \nATOM 504 OG1 THR A 67 20.048 14.951 -10.890 1.00 31.77 O \nATOM 505 CG2 THR A 67 20.007 17.263 -11.105 1.00 31.55 C \nATOM 506 N ASN A 68 16.575 17.470 -11.016 1.00 18.73 N \nATOM 507 CA ASN A 68 15.744 18.747 -11.028 1.00 18.68 C \nATOM 508 C ASN A 68 14.923 18.912 -9.894 1.00 24.52 C \nATOM 509 O ASN A 68 14.765 20.137 -9.247 1.00 25.75 O \nATOM 510 CB ASN A 68 14.756 18.608 -12.121 1.00 25.79 C \nATOM 511 CG ASN A 68 13.735 19.831 -12.299 1.00 36.65 C \nATOM 512 OD1 ASN A 68 14.126 20.875 -12.151 1.00 38.63 O \nATOM 513 ND2 ASN A 68 12.596 19.698 -13.037 1.00 39.67 N \nATOM 514 N ALA A 69 14.365 17.791 -9.099 1.00 17.85 N \nATOM 515 CA ALA A 69 13.480 18.120 -7.964 1.00 16.12 C \nATOM 516 C ALA A 69 14.454 18.477 -6.733 1.00 15.28 C \nATOM 517 O ALA A 69 14.055 19.178 -5.996 1.00 20.90 O \nATOM 518 CB ALA A 69 13.019 16.796 -7.635 1.00 21.91 C \nATOM 519 N VAL A 70 15.742 17.807 -6.739 1.00 18.42 N \nATOM 520 CA VAL A 70 16.670 18.320 -5.560 1.00 18.79 C \nATOM 521 C VAL A 70 17.052 19.774 -5.743 1.00 21.40 C \nATOM 522 O VAL A 70 16.986 20.472 -4.749 1.00 22.44 O \nATOM 523 CB VAL A 70 17.782 17.521 -5.616 1.00 19.75 C \nATOM 524 CG1 VAL A 70 19.021 17.739 -4.714 1.00 24.49 C \nATOM 525 CG2 VAL A 70 17.476 16.043 -5.206 1.00 30.23 C \nATOM 526 N ALA A 71 17.156 20.293 -6.971 1.00 20.17 N \nATOM 527 CA ALA A 71 17.389 21.815 -7.308 1.00 23.56 C \nATOM 528 C ALA A 71 16.370 22.294 -6.912 1.00 25.98 C \nATOM 529 O ALA A 71 16.635 23.655 -6.511 1.00 33.09 O \nATOM 530 CB ALA A 71 17.654 21.789 -8.655 1.00 32.78 C \nATOM 531 N HIS A 72 15.081 22.080 -6.888 1.00 23.78 N \nATOM 532 CA HIS A 72 13.997 22.837 -6.617 1.00 21.95 C \nATOM 533 C HIS A 72 13.181 22.411 -5.617 1.00 20.17 C \nATOM 534 O HIS A 72 11.897 22.212 -5.613 1.00 23.99 O \nATOM 535 CB HIS A 72 12.821 22.953 -7.947 1.00 35.07 C \nATOM 536 CG HIS A 72 13.866 23.277 -8.689 1.00 34.89 C \nATOM 537 ND1 HIS A 72 13.873 24.932 -9.510 1.00 43.74 N \nATOM 538 CD2 HIS A 72 14.464 23.117 -10.031 1.00 29.96 C \nATOM 539 CE1 HIS A 72 15.153 25.255 -9.959 1.00 41.69 C \nATOM 540 NE2 HIS A 72 15.223 24.225 -10.948 1.00 44.85 N \nATOM 541 N VAL A 73 13.752 21.857 -4.446 1.00 23.31 N \nATOM 542 CA VAL A 73 13.057 21.077 -3.315 1.00 23.32 C \nATOM 543 C VAL A 73 12.075 21.651 -2.904 1.00 32.07 C \nATOM 544 O VAL A 73 10.955 21.485 -2.533 1.00 42.18 O \nATOM 545 CB VAL A 73 13.998 20.556 -2.485 1.00 41.19 C \nATOM 546 CG1 VAL A 73 14.923 21.399 -1.795 1.00 52.76 C \nATOM 547 CG2 VAL A 73 13.799 19.262 -2.036 1.00 47.91 C \nATOM 548 N ASP A 74 12.275 23.065 -2.789 1.00 30.40 N \nATOM 549 CA ASP A 74 11.145 24.002 -2.142 1.00 34.95 C \nATOM 550 C ASP A 74 10.049 24.015 -3.350 1.00 50.97 C \nATOM 551 O ASP A 74 9.132 24.778 -2.717 1.00 49.62 O \nATOM 552 CB ASP A 74 11.678 25.422 -2.020 1.00 42.77 C \nATOM 553 CG ASP A 74 12.830 25.304 -0.645 1.00 52.01 C \nATOM 554 OD1 ASP A 74 12.752 24.865 0.015 1.00 49.67 O \nATOM 555 OD2 ASP A 74 14.337 25.661 -0.918 1.00 51.46 O \nATOM 556 N ASP A 75 9.922 23.915 -4.261 1.00 36.55 N \nATOM 557 CA ASP A 75 8.668 23.936 -5.208 1.00 36.46 C \nATOM 558 C ASP A 75 8.874 22.788 -6.315 1.00 19.07 C \nATOM 559 O ASP A 75 8.567 23.036 -7.581 1.00 22.77 O \nATOM 560 CB ASP A 75 9.451 25.163 -6.540 1.00 64.13 C \nATOM 561 CG ASP A 75 8.868 25.436 -6.330 1.00 74.46 C \nATOM 562 OD1 ASP A 75 7.314 26.337 -6.605 1.00 47.43 O \nATOM 563 OD2 ASP A 75 8.881 25.994 -8.289 1.00 60.83 O \nATOM 564 N MET A 76 8.625 21.775 -5.634 1.00 28.83 N \nATOM 565 CA MET A 76 8.674 20.530 -6.647 1.00 25.75 C \nATOM 566 C MET A 76 7.271 20.288 -7.401 1.00 26.47 C \nATOM 567 O MET A 76 7.358 19.996 -8.579 1.00 25.06 O \nATOM 568 CB MET A 76 8.643 19.305 -5.552 1.00 26.87 C \nATOM 569 CG MET A 76 9.740 19.092 -5.553 1.00 44.91 C \nATOM 570 SD MET A 76 10.207 17.317 -4.716 1.00 43.69 S \nATOM 571 CE MET A 76 10.186 17.272 -3.278 1.00 47.45 C \nATOM 572 N PRO A 77 6.289 20.734 -6.858 1.00 24.72 N \nATOM 573 CA PRO A 77 5.288 21.011 -7.720 1.00 32.25 C \nATOM 574 C PRO A 77 5.404 21.500 -8.895 1.00 33.71 C \nATOM 575 O PRO A 77 4.843 20.983 -10.107 1.00 27.50 O \nATOM 576 CB PRO A 77 3.868 21.504 -6.885 1.00 35.42 C \nATOM 577 CG PRO A 77 4.538 21.027 -5.570 1.00 42.65 C \nATOM 578 CD PRO A 77 5.873 20.979 -5.490 1.00 26.77 C \nATOM 579 N ASN A 78 5.832 22.745 -9.066 1.00 28.71 N \nATOM 580 CA ASN A 78 5.931 23.542 -10.146 1.00 29.25 C \nATOM 581 C ASN A 78 7.105 22.960 -10.923 1.00 25.30 C \nATOM 582 O ASN A 78 7.043 22.562 -12.258 1.00 31.49 O \nATOM 583 CB ASN A 78 6.292 25.075 -10.189 1.00 52.85 C \nATOM 584 CG ASN A 78 5.615 25.627 -10.060 1.00 62.76 C \nATOM 585 OD1 ASN A 78 4.765 26.184 -8.258 1.00 71.55 O \nATOM 586 ND2 ASN A 78 4.594 25.811 -10.486 1.00 72.60 N \nATOM 587 N ALA A 79 8.114 22.456 -10.315 1.00 21.06 N \nATOM 588 CA ALA A 79 9.264 21.897 -10.989 1.00 28.88 C \nATOM 589 C ALA A 79 8.963 20.522 -11.944 1.00 27.69 C \nATOM 590 O ALA A 79 9.465 20.431 -13.022 1.00 25.51 O \nATOM 591 CB ALA A 79 10.294 21.701 -10.105 1.00 35.64 C \nATOM 592 N LEU A 80 8.232 19.781 -11.312 1.00 22.21 N \nATOM 593 CA LEU A 80 7.767 18.341 -11.815 1.00 24.91 C \nATOM 594 C LEU A 80 6.510 18.562 -12.698 1.00 29.49 C \nATOM 595 O LEU A 80 5.875 17.479 -12.950 1.00 21.47 O \nATOM 596 CB LEU A 80 7.734 17.285 -10.765 1.00 17.03 C \nATOM 597 CG LEU A 80 9.126 17.077 -10.078 1.00 26.04 C \nATOM 598 CD1 LEU A 80 8.930 16.109 -9.016 1.00 30.97 C \nATOM 599 CD2 LEU A 80 10.040 16.545 -11.282 1.00 40.31 C \nATOM 600 N SER A 81 5.857 19.827 -12.942 1.00 21.07 N \nATOM 601 CA SER A 81 4.431 19.687 -13.335 1.00 18.09 C \nATOM 602 C SER A 81 4.363 19.087 -14.671 1.00 20.48 C \nATOM 603 O SER A 81 3.314 18.257 -14.890 1.00 25.77 O \nATOM 604 CB SER A 81 4.467 21.619 -13.861 1.00 32.64 C \nATOM 605 OG SER A 81 2.994 21.456 -13.913 1.00 44.30 O \nATOM 606 N ALA A 82 5.219 18.957 -15.594 1.00 23.80 N \nATOM 607 CA ALA A 82 5.295 18.397 -16.849 1.00 21.23 C \nATOM 608 C ALA A 82 5.047 16.984 -16.596 1.00 19.91 C \nATOM 609 O ALA A 82 4.419 16.133 -17.266 1.00 24.36 O \nATOM 610 CB ALA A 82 6.433 18.664 -17.830 1.00 22.94 C \nATOM 611 N LEU A 83 6.039 16.444 -15.755 1.00 18.35 N \nATOM 612 CA LEU A 83 5.983 14.900 -15.664 1.00 19.01 C \nATOM 613 C LEU A 83 4.967 14.491 -14.735 1.00 18.91 C \nATOM 614 O LEU A 83 4.393 13.347 -14.967 1.00 18.17 O \nATOM 615 CB LEU A 83 7.250 14.624 -14.735 1.00 22.27 C \nATOM 616 CG LEU A 83 8.130 13.821 -15.009 1.00 34.66 C \nATOM 617 CD1 LEU A 83 8.449 13.918 -16.558 1.00 28.24 C \nATOM 618 CD2 LEU A 83 9.756 14.153 -14.680 1.00 38.79 C \nATOM 619 N SER A 84 4.321 15.210 -13.869 1.00 13.22 N \nATOM 620 CA SER A 84 3.091 14.769 -13.309 1.00 14.54 C \nATOM 621 C SER A 84 1.806 14.643 -14.240 1.00 13.50 C \nATOM 622 O SER A 84 1.081 13.802 -14.037 1.00 20.19 O \nATOM 623 CB SER A 84 2.316 15.701 -11.953 1.00 25.45 C \nATOM 624 OG SER A 84 3.028 16.684 -12.075 1.00 36.19 O \nATOM 625 N ASP A 85 1.894 15.645 -15.194 1.00 15.99 N \nATOM 626 CA ASP A 85 0.657 15.457 -16.246 1.00 18.10 C \nATOM 627 C ASP A 85 0.872 14.320 -17.117 1.00 20.71 C \nATOM 628 O ASP A 85 0.085 13.524 -17.249 1.00 20.01 O \nATOM 629 CB ASP A 85 0.847 16.636 -17.207 1.00 30.89 C \nATOM 630 CG ASP A 85 0.240 17.791 -16.350 1.00 57.00 C \nATOM 631 OD1 ASP A 85 -0.408 17.890 -15.984 1.00 51.34 O \nATOM 632 OD2 ASP A 85 0.645 19.250 -17.189 1.00 50.68 O \nATOM 633 N LEU A 86 2.217 13.883 -17.444 1.00 20.13 N \nATOM 634 CA LEU A 86 2.516 12.802 -18.225 1.00 17.03 C \nATOM 635 C LEU A 86 2.094 11.499 -17.604 1.00 14.48 C \nATOM 636 O LEU A 86 1.613 10.536 -18.155 1.00 18.46 O \nATOM 637 CB LEU A 86 4.085 12.859 -18.555 1.00 16.01 C \nATOM 638 CG LEU A 86 4.479 11.856 -19.204 1.00 23.66 C \nATOM 639 CD1 LEU A 86 4.217 11.927 -20.682 1.00 40.43 C \nATOM 640 CD2 LEU A 86 6.063 11.399 -19.455 1.00 33.72 C \nATOM 641 N HIS A 87 2.488 11.534 -16.185 1.00 12.17 N \nATOM 642 CA HIS A 87 2.237 10.125 -15.649 1.00 12.85 C \nATOM 643 C HIS A 87 0.524 10.055 -15.280 1.00 15.39 C \nATOM 644 O HIS A 87 0.114 8.957 -15.394 1.00 15.03 O \nATOM 645 CB HIS A 87 2.873 10.043 -14.177 1.00 13.63 C \nATOM 646 CG HIS A 87 4.357 9.531 -14.510 1.00 14.91 C \nATOM 647 ND1 HIS A 87 5.315 10.638 -14.847 1.00 15.35 N \nATOM 648 CD2 HIS A 87 5.128 8.461 -14.450 1.00 17.85 C \nATOM 649 CE1 HIS A 87 6.425 9.938 -15.110 1.00 15.29 C \nATOM 650 NE2 HIS A 87 6.410 8.672 -14.776 1.00 15.64 N \nATOM 651 N ALA A 88 0.070 11.240 -15.092 1.00 19.56 N \nATOM 652 CA ALA A 88 -1.450 11.245 -14.731 1.00 16.45 C \nATOM 653 C ALA A 88 -2.307 10.782 -16.164 1.00 28.29 C \nATOM 654 O ALA A 88 -3.217 10.321 -15.884 1.00 25.27 O \nATOM 655 CB ALA A 88 -1.985 12.408 -13.954 1.00 17.34 C \nATOM 656 N HIS A 89 -1.856 11.542 -17.115 1.00 21.56 N \nATOM 657 CA HIS A 89 -2.652 11.471 -18.284 1.00 29.42 C \nATOM 658 C HIS A 89 -2.430 10.590 -19.375 1.00 27.17 C \nATOM 659 O HIS A 89 -3.237 9.974 -20.183 1.00 22.35 O \nATOM 660 CB HIS A 89 -2.855 12.836 -18.839 1.00 26.26 C \nATOM 661 CG HIS A 89 -3.474 13.775 -17.933 1.00 44.45 C \nATOM 662 ND1 HIS A 89 -4.582 13.545 -17.082 1.00 45.59 N \nATOM 663 CD2 HIS A 89 -3.036 15.133 -17.376 1.00 45.61 C \nATOM 664 CE1 HIS A 89 -4.931 14.373 -15.965 1.00 42.72 C \nATOM 665 NE2 HIS A 89 -3.969 15.212 -16.507 1.00 43.49 N \nATOM 666 N LYS A 90 -1.237 10.085 -19.553 1.00 18.65 N \nATOM 667 CA LYS A 90 -0.701 9.212 -20.311 1.00 28.92 C \nATOM 668 C LYS A 90 -0.235 7.836 -20.094 1.00 28.09 C \nATOM 669 O LYS A 90 -0.814 6.865 -20.213 1.00 25.04 O \nATOM 670 CB LYS A 90 0.483 9.973 -21.248 1.00 32.47 C \nATOM 671 CG LYS A 90 -0.258 11.271 -22.102 1.00 49.97 C \nATOM 672 CD LYS A 90 -1.161 11.150 -22.865 1.00 58.54 C \nATOM 673 CE LYS A 90 -0.717 12.584 -23.928 1.00 66.22 C \nATOM 674 NZ LYS A 90 -3.148 11.648 -24.501 1.00 63.54 N \nATOM 675 N LEU A 91 0.684 7.834 -19.083 1.00 17.50 N \nATOM 676 CA LEU A 91 1.357 6.678 -18.728 1.00 15.47 C \nATOM 677 C LEU A 91 0.469 5.814 -17.729 1.00 18.54 C \nATOM 678 O LEU A 91 0.360 4.623 -17.933 1.00 17.03 O \nATOM 679 CB LEU A 91 2.810 6.867 -17.956 1.00 13.84 C \nATOM 680 CG LEU A 91 3.828 7.564 -18.848 1.00 16.01 C \nATOM 681 CD1 LEU A 91 4.943 7.934 -18.256 1.00 18.27 C \nATOM 682 CD2 LEU A 91 3.998 6.811 -20.081 1.00 22.12 C \nATOM 683 N ARG A 92 -0.013 6.544 -16.785 1.00 18.03 N \nATOM 684 CA ARG A 92 -1.120 5.962 -15.831 1.00 14.41 C \nATOM 685 C ARG A 92 -0.663 4.876 -15.136 1.00 15.84 C \nATOM 686 O ARG A 92 -1.280 3.746 -14.964 1.00 17.92 O \nATOM 687 CB ARG A 92 -2.457 5.762 -16.768 1.00 18.61 C \nATOM 688 CG ARG A 92 -3.108 6.901 -17.068 1.00 25.14 C \nATOM 689 CD ARG A 92 -3.735 6.578 -19.206 1.00 53.25 C \nATOM 690 NE ARG A 92 -4.375 7.010 -18.108 1.00 51.61 N \nATOM 691 CZ ARG A 92 -5.273 6.721 -20.498 1.00 59.18 C \nATOM 692 NH1 ARG A 92 -4.092 6.059 -21.138 1.00 31.30 N \nATOM 693 NH2 ARG A 92 -6.080 6.715 -20.222 1.00 36.70 N \nATOM 694 N VAL A 93 0.444 4.876 -14.510 1.00 14.32 N \nATOM 695 CA VAL A 93 1.119 3.933 -13.665 1.00 16.19 C \nATOM 696 C VAL A 93 0.472 3.844 -12.448 1.00 13.83 C \nATOM 697 O VAL A 93 0.272 4.879 -11.643 1.00 14.88 O \nATOM 698 CB VAL A 93 2.564 4.273 -13.453 1.00 12.60 C \nATOM 699 CG1 VAL A 93 3.153 3.301 -12.513 1.00 15.68 C \nATOM 700 CG2 VAL A 93 3.314 4.342 -14.815 1.00 15.91 C \nATOM 701 N ASP A 94 0.015 2.696 -11.867 1.00 14.66 N \nATOM 702 CA ASP A 94 -0.813 2.633 -10.611 1.00 11.73 C \nATOM 703 C ASP A 94 0.271 3.244 -9.468 1.00 12.54 C \nATOM 704 O ASP A 94 1.339 2.859 -9.516 1.00 16.42 O \nATOM 705 CB ASP A 94 -1.010 1.197 -10.262 1.00 12.92 C \nATOM 706 CG ASP A 94 -1.972 1.228 -9.080 1.00 22.91 C \nATOM 707 OD1 ASP A 94 -3.187 1.146 -9.201 1.00 22.17 O \nATOM 708 OD2 ASP A 94 -1.457 1.316 -7.935 1.00 19.01 O \nATOM 709 N PRO A 95 -0.249 3.901 -8.527 1.00 16.46 N \nATOM 710 CA PRO A 95 0.567 4.636 -7.596 1.00 14.67 C \nATOM 711 C PRO A 95 1.260 3.622 -6.816 1.00 17.74 C \nATOM 712 O PRO A 95 2.400 4.046 -6.219 1.00 22.38 O \nATOM 713 CB PRO A 95 -0.368 5.238 -6.654 1.00 22.16 C \nATOM 714 CG PRO A 95 -1.377 5.777 -7.565 1.00 21.38 C \nATOM 715 CD PRO A 95 -1.576 4.623 -8.536 1.00 20.78 C \nATOM 716 N VAL A 96 0.927 2.374 -6.618 1.00 13.01 N \nATOM 717 CA VAL A 96 1.730 1.539 -5.762 1.00 11.93 C \nATOM 718 C VAL A 96 3.098 1.350 -6.142 1.00 21.27 C \nATOM 719 O VAL A 96 4.069 1.031 -5.537 1.00 16.07 O \nATOM 720 CB VAL A 96 0.857 0.099 -5.620 1.00 29.83 C \nATOM 721 CG1 VAL A 96 0.923 -0.687 -6.401 1.00 48.43 C \nATOM 722 CG2 VAL A 96 1.322 -0.240 -4.779 1.00 70.91 C \nATOM 723 N ASN A 97 3.269 1.470 -7.559 1.00 15.63 N \nATOM 724 CA ASN A 97 4.615 1.047 -8.098 1.00 10.10 C \nATOM 725 C ASN A 97 5.675 2.262 -7.895 1.00 4.91 C \nATOM 726 O ASN A 97 6.828 1.839 -7.860 1.00 9.67 O \nATOM 727 CB ASN A 97 4.581 0.892 -9.670 1.00 13.43 C \nATOM 728 CG ASN A 97 3.716 -0.282 -9.938 1.00 17.91 C \nATOM 729 OD1 ASN A 97 4.086 -1.378 -9.937 1.00 10.92 O \nATOM 730 ND2 ASN A 97 2.339 0.119 -10.294 1.00 21.96 N \nATOM 731 N PHE A 98 5.251 3.390 -7.458 1.00 9.20 N \nATOM 732 CA PHE A 98 6.132 4.482 -7.110 1.00 12.10 C \nATOM 733 C PHE A 98 6.958 4.075 -5.773 1.00 12.02 C \nATOM 734 O PHE A 98 8.240 4.323 -5.676 1.00 11.50 O \nATOM 735 CB PHE A 98 5.590 5.923 -6.936 1.00 16.66 C \nATOM 736 CG PHE A 98 5.051 6.336 -8.208 1.00 14.23 C \nATOM 737 CD1 PHE A 98 5.894 7.220 -8.806 1.00 16.70 C \nATOM 738 CD2 PHE A 98 3.842 5.962 -8.759 1.00 12.76 C \nATOM 739 CE1 PHE A 98 5.529 7.688 -9.904 1.00 23.57 C \nATOM 740 CE2 PHE A 98 3.513 6.440 -10.107 1.00 15.74 C \nATOM 741 CZ PHE A 98 4.374 7.231 -10.516 1.00 17.50 C \nATOM 742 N LYS A 99 6.362 3.356 -4.846 1.00 13.69 N \nATOM 743 CA LYS A 99 7.109 2.770 -3.687 1.00 13.57 C \nATOM 744 C LYS A 99 7.912 1.744 -3.941 1.00 14.35 C \nATOM 745 O LYS A 99 9.044 1.864 -3.350 1.00 13.29 O \nATOM 746 CB LYS A 99 5.909 2.378 -2.665 1.00 22.01 C \nATOM 747 CG LYS A 99 5.016 2.967 -2.454 1.00 54.35 C \nATOM 748 CD LYS A 99 4.488 3.000 -1.609 1.00 72.56 C \nATOM 749 CE LYS A 99 2.959 1.795 -1.600 1.00 73.99 C \nATOM 750 NZ LYS A 99 1.741 2.896 -0.134 1.00 80.12 N \nATOM 751 N LEU A 100 7.785 1.013 -5.037 1.00 9.89 N \nATOM 752 CA LEU A 100 8.665 -0.028 -5.354 1.00 8.80 C \nATOM 753 C LEU A 100 9.884 0.546 -6.019 1.00 9.28 C \nATOM 754 O LEU A 100 11.014 0.165 -5.616 1.00 12.09 O \nATOM 755 CB LEU A 100 8.009 -1.084 -6.185 1.00 11.00 C \nATOM 756 CG LEU A 100 6.724 -1.520 -5.691 1.00 16.83 C \nATOM 757 CD1 LEU A 100 6.069 -2.688 -6.703 1.00 20.94 C \nATOM 758 CD2 LEU A 100 7.065 -2.491 -4.548 1.00 18.49 C \nATOM 759 N LEU A 101 9.812 1.484 -6.927 1.00 8.39 N \nATOM 760 CA LEU A 101 10.986 2.076 -7.511 1.00 10.30 C \nATOM 761 C LEU A 101 11.701 2.979 -6.551 1.00 14.49 C \nATOM 762 O LEU A 101 12.986 2.948 -6.333 1.00 16.14 O \nATOM 763 CB LEU A 101 10.485 2.971 -8.570 1.00 11.44 C \nATOM 764 CG LEU A 101 11.708 3.704 -9.282 1.00 15.06 C \nATOM 765 CD1 LEU A 101 12.805 2.937 -9.771 1.00 17.72 C \nATOM 766 CD2 LEU A 101 11.060 4.651 -10.427 1.00 19.38 C \nATOM 767 N SER A 102 11.019 3.662 -5.475 1.00 15.17 N \nATOM 768 CA SER A 102 11.653 4.426 -4.454 1.00 9.19 C \nATOM 769 C SER A 102 12.577 3.423 -3.620 1.00 9.91 C \nATOM 770 O SER A 102 13.768 3.831 -3.267 1.00 14.07 O \nATOM 771 CB SER A 102 10.597 5.003 -3.570 1.00 12.36 C \nATOM 772 OG SER A 102 9.919 6.079 -4.248 1.00 16.52 O \nATOM 773 N HIS A 103 12.034 2.275 -3.168 1.00 12.27 N \nATOM 774 CA HIS A 103 12.685 1.217 -2.471 1.00 10.16 C \nATOM 775 C HIS A 103 14.063 1.009 -3.068 1.00 13.13 C \nATOM 776 O HIS A 103 15.226 0.862 -2.602 1.00 13.37 O \nATOM 777 CB HIS A 103 11.949 0.073 -2.013 1.00 12.31 C \nATOM 778 CG HIS A 103 12.674 -1.002 -1.380 1.00 10.33 C \nATOM 779 ND1 HIS A 103 12.899 -2.229 -2.007 1.00 10.01 N \nATOM 780 CD2 HIS A 103 13.318 -0.937 -0.179 1.00 9.56 C \nATOM 781 CE1 HIS A 103 13.687 -2.798 -1.043 1.00 12.63 C \nATOM 782 NE2 HIS A 103 14.053 -2.093 0.083 1.00 10.77 N \nATOM 783 N CYS A 104 13.914 0.657 -4.439 1.00 11.06 N \nATOM 784 CA CYS A 104 15.233 0.205 -5.307 1.00 11.72 C \nATOM 785 C CYS A 104 16.049 1.418 -5.518 1.00 9.58 C \nATOM 786 O CYS A 104 17.228 1.081 -5.567 1.00 14.10 O \nATOM 787 CB CYS A 104 14.671 -0.439 -6.552 1.00 16.81 C \nATOM 788 SG CYS A 104 13.797 -1.958 -6.414 1.00 14.76 S \nATOM 789 N LEU A 105 15.618 2.594 -5.516 1.00 7.99 N \nATOM 790 CA LEU A 105 16.723 3.634 -5.593 1.00 10.43 C \nATOM 791 C LEU A 105 17.448 3.890 -4.202 1.00 11.96 C \nATOM 792 O LEU A 105 18.594 3.985 -4.326 1.00 15.19 O \nATOM 793 CB LEU A 105 15.765 4.895 -6.092 1.00 16.93 C \nATOM 794 CG LEU A 105 15.765 5.438 -7.260 1.00 44.57 C \nATOM 795 CD1 LEU A 105 14.641 6.498 -7.442 1.00 40.98 C \nATOM 796 CD2 LEU A 105 16.687 5.564 -8.008 1.00 33.21 C \nATOM 797 N LEU A 106 16.617 3.676 -3.143 1.00 10.40 N \nATOM 798 CA LEU A 106 17.322 3.635 -1.869 1.00 15.02 C \nATOM 799 C LEU A 106 18.190 2.641 -1.668 1.00 13.79 C \nATOM 800 O LEU A 106 19.481 2.857 -1.263 1.00 13.12 O \nATOM 801 CB LEU A 106 16.241 3.634 -0.757 1.00 16.59 C \nATOM 802 CG LEU A 106 15.821 4.348 0.036 1.00 26.87 C \nATOM 803 CD1 LEU A 106 14.832 4.036 0.973 1.00 28.01 C \nATOM 804 CD2 LEU A 106 16.399 5.824 0.153 1.00 18.73 C \nATOM 805 N VAL A 107 18.054 1.391 -2.126 1.00 9.58 N \nATOM 806 CA VAL A 107 18.953 0.372 -2.172 1.00 10.69 C \nATOM 807 C VAL A 107 20.116 0.640 -3.008 1.00 12.39 C \nATOM 808 O VAL A 107 21.316 0.322 -2.651 1.00 13.09 O \nATOM 809 CB VAL A 107 18.301 -0.968 -2.671 1.00 14.48 C \nATOM 810 CG1 VAL A 107 19.286 -1.955 -2.913 1.00 19.64 C \nATOM 811 CG2 VAL A 107 17.236 -1.532 -1.566 1.00 13.81 C \nATOM 812 N THR A 108 19.963 1.288 -4.127 1.00 12.66 N \nATOM 813 CA THR A 108 21.110 1.595 -5.027 1.00 11.04 C \nATOM 814 C THR A 108 21.986 2.516 -4.350 1.00 11.25 C \nATOM 815 O THR A 108 23.209 2.402 -4.407 1.00 13.68 O \nATOM 816 CB THR A 108 20.373 2.089 -6.467 1.00 8.55 C \nATOM 817 OG1 THR A 108 19.740 1.009 -7.110 1.00 9.51 O \nATOM 818 CG2 THR A 108 21.547 2.322 -7.342 1.00 15.85 C \nATOM 819 N LEU A 109 21.371 3.638 -3.771 1.00 11.20 N \nATOM 820 CA LEU A 109 22.189 4.682 -3.080 1.00 12.61 C \nATOM 821 C LEU A 109 23.015 3.976 -1.882 1.00 16.09 C \nATOM 822 O LEU A 109 24.210 4.291 -1.739 1.00 14.60 O \nATOM 823 CB LEU A 109 21.280 5.707 -2.657 1.00 17.08 C \nATOM 824 CG LEU A 109 20.748 6.795 -3.713 1.00 24.50 C \nATOM 825 CD1 LEU A 109 19.679 7.424 -3.306 1.00 22.52 C \nATOM 826 CD2 LEU A 109 21.379 6.943 -4.782 1.00 32.08 C \nATOM 827 N ALA A 110 22.243 3.090 -1.228 1.00 13.55 N \nATOM 828 CA ALA A 110 22.985 2.551 -0.107 1.00 19.86 C \nATOM 829 C ALA A 110 24.128 1.797 -0.396 1.00 18.59 C \nATOM 830 O ALA A 110 25.285 1.654 0.094 1.00 14.76 O \nATOM 831 CB ALA A 110 21.957 1.572 0.573 1.00 17.34 C \nATOM 832 N ALA A 111 24.211 0.998 -1.558 1.00 15.15 N \nATOM 833 CA ALA A 111 25.062 0.161 -2.216 1.00 13.42 C \nATOM 834 C ALA A 111 26.376 1.017 -2.643 1.00 16.84 C \nATOM 835 O ALA A 111 27.331 0.420 -2.883 1.00 21.50 O \nATOM 836 CB ALA A 111 24.726 -0.813 -3.252 1.00 16.85 C \nATOM 837 N HIS A 112 26.089 2.220 -3.063 1.00 17.71 N \nATOM 838 CA HIS A 112 27.174 3.032 -3.686 1.00 25.83 C \nATOM 839 C HIS A 112 27.556 4.174 -2.656 1.00 21.86 C \nATOM 840 O HIS A 112 28.710 4.609 -3.162 1.00 23.07 O \nATOM 841 CB HIS A 112 26.642 3.736 -5.093 1.00 17.12 C \nATOM 842 CG HIS A 112 26.500 2.730 -6.083 1.00 18.91 C \nATOM 843 ND1 HIS A 112 27.696 2.669 -6.792 1.00 20.25 N \nATOM 844 CD2 HIS A 112 25.457 2.082 -6.643 1.00 13.97 C \nATOM 845 CE1 HIS A 112 27.065 1.572 -7.791 1.00 16.16 C \nATOM 846 NE2 HIS A 112 25.728 1.142 -7.624 1.00 16.17 N \nATOM 847 N LEU A 113 26.962 4.473 -1.633 1.00 16.18 N \nATOM 848 CA LEU A 113 27.430 5.708 -0.856 1.00 18.52 C \nATOM 849 C LEU A 113 27.676 5.161 0.490 1.00 15.09 C \nATOM 850 O LEU A 113 26.991 5.652 1.418 1.00 22.00 O \nATOM 851 CB LEU A 113 26.385 6.569 -0.567 1.00 26.60 C \nATOM 852 CG LEU A 113 25.991 7.546 -1.915 1.00 26.91 C \nATOM 853 CD1 LEU A 113 25.025 8.844 -1.799 1.00 38.78 C \nATOM 854 CD2 LEU A 113 27.117 7.882 -2.870 1.00 35.29 C \nATOM 855 N PRO A 114 28.523 4.242 0.795 1.00 18.92 N \nATOM 856 CA PRO A 114 28.714 3.528 2.218 1.00 24.61 C \nATOM 857 C PRO A 114 29.102 4.799 3.218 1.00 23.92 C \nATOM 858 O PRO A 114 28.415 4.826 4.106 1.00 21.99 O \nATOM 859 CB PRO A 114 30.033 2.940 1.849 1.00 23.94 C \nATOM 860 CG PRO A 114 30.698 3.344 0.612 1.00 18.92 C \nATOM 861 CD PRO A 114 29.469 3.904 -0.168 1.00 16.59 C \nATOM 862 N ALA A 115 29.794 5.877 2.767 1.00 18.42 N \nATOM 863 CA ALA A 115 30.159 6.863 3.921 1.00 21.98 C \nATOM 864 C ALA A 115 28.895 7.716 4.285 1.00 22.41 C \nATOM 865 O ALA A 115 28.703 8.192 5.284 1.00 22.94 O \nATOM 866 CB ALA A 115 31.247 7.657 3.369 1.00 30.20 C \nATOM 867 N GLU A 116 28.136 8.035 3.290 1.00 15.58 N \nATOM 868 CA GLU A 116 27.073 9.160 3.429 1.00 17.43 C \nATOM 869 C GLU A 116 25.648 8.548 3.788 1.00 15.97 C \nATOM 870 O GLU A 116 24.768 9.367 4.171 1.00 23.49 O \nATOM 871 CB GLU A 116 26.875 9.750 1.910 1.00 21.21 C \nATOM 872 CG GLU A 116 27.948 10.674 1.482 1.00 24.18 C \nATOM 873 CD GLU A 116 28.950 9.665 0.967 1.00 26.12 C \nATOM 874 OE1 GLU A 116 28.992 8.438 0.543 1.00 28.16 O \nATOM 875 OE2 GLU A 116 30.132 10.301 0.462 1.00 33.82 O \nATOM 876 N PHE A 117 25.414 7.310 3.661 1.00 16.62 N \nATOM 877 CA PHE A 117 24.245 6.614 3.985 1.00 14.17 C \nATOM 878 C PHE A 117 23.918 6.335 5.559 1.00 17.74 C \nATOM 879 O PHE A 117 23.649 5.222 5.819 1.00 19.92 O \nATOM 880 CB PHE A 117 23.936 5.421 3.086 1.00 12.47 C \nATOM 881 CG PHE A 117 22.448 4.906 2.825 1.00 9.61 C \nATOM 882 CD1 PHE A 117 21.681 5.713 2.037 1.00 15.09 C \nATOM 883 CD2 PHE A 117 22.071 3.807 3.568 1.00 15.73 C \nATOM 884 CE1 PHE A 117 20.396 5.197 1.858 1.00 17.90 C \nATOM 885 CE2 PHE A 117 20.593 3.448 3.517 1.00 23.05 C \nATOM 886 CZ PHE A 117 19.914 4.171 2.606 1.00 14.00 C \nATOM 887 N THR A 118 23.856 7.434 6.252 1.00 11.56 N \nATOM 888 CA THR A 118 23.660 7.280 7.655 1.00 10.93 C \nATOM 889 C THR A 118 22.259 6.982 7.820 1.00 15.34 C \nATOM 890 O THR A 118 21.447 7.435 7.051 1.00 14.33 O \nATOM 891 CB THR A 118 23.982 8.621 8.138 1.00 22.78 C \nATOM 892 OG1 THR A 118 23.375 9.780 7.827 1.00 25.00 O \nATOM 893 CG2 THR A 118 25.586 8.842 8.226 1.00 25.00 C \nATOM 894 N PRO A 119 21.833 6.884 9.086 1.00 16.93 N \nATOM 895 CA PRO A 119 20.398 6.708 9.436 1.00 7.97 C \nATOM 896 C PRO A 119 19.633 7.821 9.121 1.00 9.71 C \nATOM 897 O PRO A 119 18.484 7.899 8.632 1.00 13.14 O \nATOM 898 CB PRO A 119 20.352 6.336 10.909 1.00 15.02 C \nATOM 899 CG PRO A 119 21.556 5.500 11.105 1.00 20.08 C \nATOM 900 CD PRO A 119 22.686 6.188 10.125 1.00 23.85 C \nATOM 901 N ALA A 120 20.184 9.026 9.484 1.00 18.30 N \nATOM 902 CA ALA A 120 19.624 10.215 9.304 1.00 20.48 C \nATOM 903 C ALA A 120 19.441 10.650 7.769 1.00 11.11 C \nATOM 904 O ALA A 120 18.342 11.025 7.255 1.00 14.90 O \nATOM 905 CB ALA A 120 20.042 11.527 10.014 1.00 21.25 C \nATOM 906 N VAL A 121 20.278 10.312 7.027 1.00 15.02 N \nATOM 907 CA VAL A 121 20.243 10.488 5.614 1.00 11.64 C \nATOM 908 C VAL A 121 19.214 9.526 4.899 1.00 13.80 C \nATOM 909 O VAL A 121 18.469 9.919 4.066 1.00 15.60 O \nATOM 910 CB VAL A 121 21.606 10.473 4.939 1.00 16.28 C \nATOM 911 CG1 VAL A 121 21.595 10.524 3.309 1.00 17.80 C \nATOM 912 CG2 VAL A 121 22.496 11.659 5.330 1.00 19.30 C \nATOM 913 N HIS A 122 19.312 8.350 5.306 1.00 15.45 N \nATOM 914 CA HIS A 122 18.254 7.136 4.913 1.00 11.57 C \nATOM 915 C HIS A 122 16.950 7.952 5.022 1.00 13.88 C \nATOM 916 O HIS A 122 16.085 7.716 4.230 1.00 13.87 O \nATOM 917 CB HIS A 122 18.754 5.950 5.667 1.00 12.36 C \nATOM 918 CG HIS A 122 17.848 4.887 5.471 1.00 15.49 C \nATOM 919 ND1 HIS A 122 18.318 3.588 6.013 1.00 14.41 N \nATOM 920 CD2 HIS A 122 16.770 4.643 4.716 1.00 16.00 C \nATOM 921 CE1 HIS A 122 17.238 2.617 5.530 1.00 20.76 C \nATOM 922 NE2 HIS A 122 16.304 3.230 4.756 1.00 17.17 N \nATOM 923 N ALA A 123 16.659 8.268 6.248 1.00 12.31 N \nATOM 924 CA ALA A 123 15.409 8.791 6.637 1.00 12.34 C \nATOM 925 C ALA A 123 14.961 9.969 5.694 1.00 12.36 C \nATOM 926 O ALA A 123 13.756 10.012 5.125 1.00 16.22 O \nATOM 927 CB ALA A 123 15.295 9.229 8.074 1.00 18.20 C \nATOM 928 N SER A 124 15.970 10.909 5.411 1.00 11.72 N \nATOM 929 CA SER A 124 15.641 12.024 4.678 1.00 15.71 C \nATOM 930 C SER A 124 15.409 11.594 3.146 1.00 11.97 C \nATOM 931 O SER A 124 14.491 12.176 2.530 1.00 13.78 O \nATOM 932 CB SER A 124 16.719 13.075 4.649 1.00 17.31 C \nATOM 933 OG SER A 124 16.856 13.618 5.975 1.00 19.36 O \nATOM 934 N LEU A 125 16.244 10.663 2.745 1.00 11.45 N \nATOM 935 CA LEU A 125 16.012 10.336 1.348 1.00 9.77 C \nATOM 936 C LEU A 125 14.814 9.607 1.165 1.00 13.87 C \nATOM 937 O LEU A 125 14.134 9.697 0.072 1.00 12.03 O \nATOM 938 CB LEU A 125 17.131 9.446 0.945 1.00 14.61 C \nATOM 939 CG LEU A 125 18.555 9.965 0.565 1.00 15.39 C \nATOM 940 CD1 LEU A 125 19.590 8.976 0.528 1.00 26.84 C \nATOM 941 CD2 LEU A 125 18.455 10.851 -0.577 1.00 19.46 C \nATOM 942 N ASP A 126 14.277 8.735 2.034 1.00 13.89 N \nATOM 943 CA ASP A 126 13.042 7.997 2.040 1.00 14.28 C \nATOM 944 C ASP A 126 11.977 8.930 1.898 1.00 13.60 C \nATOM 945 O ASP A 126 10.911 8.959 1.188 1.00 12.25 O \nATOM 946 CB ASP A 126 12.901 7.025 3.127 1.00 9.77 C \nATOM 947 CG ASP A 126 11.751 5.958 3.086 1.00 17.51 C \nATOM 948 OD1 ASP A 126 11.597 5.517 1.933 1.00 22.67 O \nATOM 949 OD2 ASP A 126 10.812 6.013 3.738 1.00 20.83 O \nATOM 950 N LYS A 127 11.945 10.077 2.732 1.00 11.87 N \nATOM 951 CA LYS A 127 11.051 11.143 2.756 1.00 11.94 C \nATOM 952 C LYS A 127 11.080 11.794 1.382 1.00 16.34 C \nATOM 953 O LYS A 127 9.925 12.173 0.922 1.00 15.26 O \nATOM 954 CB LYS A 127 11.131 11.830 4.210 1.00 27.23 C \nATOM 955 CG LYS A 127 10.719 12.405 4.298 1.00 41.38 C \nATOM 956 CD LYS A 127 10.893 12.716 6.240 1.00 22.35 C \nATOM 957 CE LYS A 127 10.245 13.990 6.093 1.00 24.85 C \nATOM 958 NZ LYS A 127 10.431 14.893 7.319 1.00 27.43 N \nATOM 959 N PHE A 128 12.109 12.155 0.978 1.00 9.60 N \nATOM 960 CA PHE A 128 12.219 12.896 -0.315 1.00 9.45 C \nATOM 961 C PHE A 128 11.648 12.055 -1.437 1.00 11.35 C \nATOM 962 O PHE A 128 10.825 12.624 -2.222 1.00 13.72 O \nATOM 963 CB PHE A 128 13.691 13.118 -0.597 1.00 10.04 C \nATOM 964 CG PHE A 128 13.845 13.645 -2.016 1.00 12.71 C \nATOM 965 CD1 PHE A 128 13.433 15.022 -2.350 1.00 22.47 C \nATOM 966 CD2 PHE A 128 14.442 12.953 -2.821 1.00 15.10 C \nATOM 967 CE1 PHE A 128 13.646 15.369 -3.684 1.00 21.90 C \nATOM 968 CE2 PHE A 128 15.006 13.229 -4.197 1.00 24.41 C \nATOM 969 CZ PHE A 128 14.491 14.511 -4.397 1.00 19.00 C \nATOM 970 N LEU A 129 11.863 10.701 -1.438 1.00 10.92 N \nATOM 971 CA LEU A 129 11.247 9.983 -2.588 1.00 8.59 C \nATOM 972 C LEU A 129 9.888 9.762 -2.445 1.00 15.58 C \nATOM 973 O LEU A 129 9.123 9.780 -3.420 1.00 12.33 O \nATOM 974 CB LEU A 129 11.971 8.639 -2.709 1.00 11.08 C \nATOM 975 CG LEU A 129 13.553 8.574 -3.067 1.00 16.43 C \nATOM 976 CD1 LEU A 129 14.162 7.385 -2.920 1.00 21.21 C \nATOM 977 CD2 LEU A 129 13.509 9.197 -4.648 1.00 24.11 C \nATOM 978 N ALA A 130 9.315 9.777 -1.285 1.00 13.59 N \nATOM 979 CA ALA A 130 7.861 9.751 -0.992 1.00 12.80 C \nATOM 980 C ALA A 130 7.198 11.000 -1.487 1.00 13.10 C \nATOM 981 O ALA A 130 6.124 11.123 -2.087 1.00 16.72 O \nATOM 982 CB ALA A 130 7.566 9.549 0.507 1.00 11.70 C \nATOM 983 N SER A 131 7.929 12.205 -1.316 1.00 12.15 N \nATOM 984 CA SER A 131 7.318 13.421 -1.788 1.00 17.97 C \nATOM 985 C SER A 131 7.403 13.484 -3.383 1.00 14.23 C \nATOM 986 O SER A 131 6.313 14.078 -3.819 1.00 17.89 O \nATOM 987 CB SER A 131 8.230 14.652 -1.217 1.00 19.09 C \nATOM 988 OG SER A 131 7.985 14.599 -0.027 1.00 34.89 O \nATOM 989 N VAL A 132 8.509 13.092 -3.817 1.00 11.02 N \nATOM 990 CA VAL A 132 8.474 13.187 -5.332 1.00 13.44 C \nATOM 991 C VAL A 132 7.379 12.239 -5.739 1.00 13.26 C \nATOM 992 O VAL A 132 6.574 12.766 -6.727 1.00 14.28 O \nATOM 993 CB VAL A 132 9.676 12.669 -5.775 1.00 17.47 C \nATOM 994 CG1 VAL A 132 9.886 12.366 -7.268 1.00 23.96 C \nATOM 995 CG2 VAL A 132 10.893 13.605 -5.556 1.00 15.24 C \nATOM 996 N SER A 133 7.084 11.034 -5.279 1.00 11.44 N \nATOM 997 CA SER A 133 6.003 10.145 -5.616 1.00 14.28 C \nATOM 998 C SER A 133 4.653 10.824 -5.346 1.00 22.70 C \nATOM 999 O SER A 133 3.857 10.661 -6.312 1.00 18.73 O \nATOM 1000 CB SER A 133 6.206 8.913 -4.797 1.00 14.07 C \nATOM 1001 OG SER A 133 7.326 8.157 -5.136 1.00 16.41 O \nATOM 1002 N THR A 134 4.415 11.603 -4.390 1.00 14.75 N \nATOM 1003 CA THR A 134 3.185 12.188 -4.293 1.00 11.93 C \nATOM 1004 C THR A 134 3.018 13.180 -5.135 1.00 12.33 C \nATOM 1005 O THR A 134 1.906 13.411 -5.657 1.00 15.87 O \nATOM 1006 CB THR A 134 3.337 12.691 -2.840 1.00 23.98 C \nATOM 1007 OG1 THR A 134 3.226 11.963 -1.926 1.00 24.65 O \nATOM 1008 CG2 THR A 134 2.127 13.740 -2.527 1.00 35.48 C \nATOM 1009 N VAL A 135 3.914 14.063 -5.633 1.00 16.85 N \nATOM 1010 CA VAL A 135 3.773 15.122 -6.561 1.00 15.02 C \nATOM 1011 C VAL A 135 3.692 14.401 -7.901 1.00 18.49 C \nATOM 1012 O VAL A 135 2.676 14.854 -8.623 1.00 17.84 O \nATOM 1013 CB VAL A 135 5.097 16.044 -6.643 1.00 21.41 C \nATOM 1014 CG1 VAL A 135 5.125 16.829 -7.908 1.00 28.88 C \nATOM 1015 CG2 VAL A 135 5.265 16.767 -5.381 1.00 18.54 C \nATOM 1016 N LEU A 136 4.254 13.322 -8.291 1.00 15.13 N \nATOM 1017 CA LEU A 136 3.951 12.616 -9.538 1.00 14.14 C \nATOM 1018 C LEU A 136 2.480 12.083 -9.717 1.00 16.82 C \nATOM 1019 O LEU A 136 2.071 11.725 -10.914 1.00 16.56 O \nATOM 1020 CB LEU A 136 5.082 11.671 -9.878 1.00 19.05 C \nATOM 1021 CG LEU A 136 6.468 12.174 -10.486 1.00 19.99 C \nATOM 1022 CD1 LEU A 136 7.357 11.046 -10.401 1.00 23.33 C \nATOM 1023 CD2 LEU A 136 6.502 13.371 -11.272 1.00 20.84 C \nATOM 1024 N THR A 137 1.951 11.790 -8.618 1.00 14.14 N \nATOM 1025 CA THR A 137 0.509 10.996 -8.584 1.00 17.11 C \nATOM 1026 C THR A 137 -0.385 12.070 -8.267 1.00 15.43 C \nATOM 1027 O THR A 137 -1.637 11.700 -8.230 1.00 15.99 O \nATOM 1028 CB THR A 137 0.560 9.964 -6.978 1.00 17.27 C \nATOM 1029 OG1 THR A 137 1.278 8.939 -8.074 1.00 28.37 O \nATOM 1030 CG2 THR A 137 1.320 10.263 -6.388 1.00 47.04 C \nATOM 1031 N SER A 138 -0.164 13.266 -8.168 1.00 16.91 N \nATOM 1032 CA SER A 138 -0.947 14.363 -7.753 1.00 23.51 C \nATOM 1033 C SER A 138 -2.266 14.743 -8.597 1.00 23.60 C \nATOM 1034 O SER A 138 -3.250 14.937 -8.017 1.00 27.80 O \nATOM 1035 CB SER A 138 0.046 16.222 -7.976 1.00 22.76 C \nATOM 1036 OG SER A 138 -0.261 15.617 -6.862 1.00 45.85 O \nATOM 1037 N LYS A 139 -2.026 14.453 -9.807 1.00 19.13 N \nATOM 1038 CA LYS A 139 -3.058 14.995 -10.892 1.00 21.43 C \nATOM 1039 C LYS A 139 -3.804 13.721 -11.284 1.00 18.35 C \nATOM 1040 O LYS A 139 -4.384 13.814 -12.266 1.00 22.16 O \nATOM 1041 CB LYS A 139 -2.474 15.794 -11.975 1.00 24.13 C \nATOM 1042 CG LYS A 139 -1.839 16.973 -11.481 1.00 28.98 C \nATOM 1043 CD LYS A 139 -0.886 17.619 -12.549 1.00 33.18 C \nATOM 1044 CE LYS A 139 -0.495 18.885 -12.192 1.00 52.82 C \nATOM 1045 NZ LYS A 139 0.788 19.253 -13.621 1.00 55.02 N \nATOM 1046 N TYR A 140 -3.715 12.530 -10.777 1.00 17.12 N \nATOM 1047 CA TYR A 140 -4.275 11.374 -11.162 1.00 22.48 C \nATOM 1048 C TYR A 140 -5.830 11.291 -11.160 1.00 18.75 C \nATOM 1049 O TYR A 140 -6.423 10.704 -12.162 1.00 22.47 O \nATOM 1050 CB TYR A 140 -3.896 10.028 -10.426 1.00 23.15 C \nATOM 1051 CG TYR A 140 -2.655 9.444 -11.006 1.00 15.57 C \nATOM 1052 CD1 TYR A 140 -2.495 7.940 -11.096 1.00 16.98 C \nATOM 1053 CD2 TYR A 140 -1.471 10.093 -11.392 1.00 18.11 C \nATOM 1054 CE1 TYR A 140 -1.296 7.400 -11.625 1.00 19.97 C \nATOM 1055 CE2 TYR A 140 -0.267 9.379 -11.806 1.00 14.94 C \nATOM 1056 CZ TYR A 140 -0.246 7.948 -11.911 1.00 17.89 C \nATOM 1057 OH TYR A 140 0.808 7.493 -12.283 1.00 18.05 O \nATOM 1058 N ARG A 141 -6.399 12.034 -10.391 1.00 17.59 N \nATOM 1059 CA ARG A 141 -8.000 12.137 -10.191 1.00 24.58 C \nATOM 1060 C ARG A 141 -8.327 13.610 -9.572 1.00 44.44 C \nATOM 1061 O ARG A 141 -7.492 14.016 -8.882 1.00 21.81 O \nATOM 1062 CB ARG A 141 -8.478 10.914 -9.869 1.00 33.40 C \nATOM 1063 CG ARG A 141 -8.068 10.650 -8.145 1.00 17.28 C \nATOM 1064 CD ARG A 141 -9.053 9.446 -7.867 1.00 14.66 C \nATOM 1065 NE ARG A 141 -8.372 9.269 -6.610 1.00 22.73 N \nATOM 1066 CZ ARG A 141 -9.233 8.420 -5.781 1.00 26.88 C \nATOM 1067 NH1 ARG A 141 -10.147 7.455 -6.079 1.00 23.24 N \nATOM 1068 NH2 ARG A 141 -8.672 8.328 -4.506 1.00 33.34 N \nATOM 1069 OXT ARG A 141 -9.474 13.682 -9.742 1.00 31.52 O \nTER 1070 ARG A 141 \nATOM 1071 N VAL B 1 9.223 -20.614 1.365 1.00 46.08 N \nATOM 1072 CA VAL B 1 8.694 -20.026 -0.123 1.00 70.96 C \nATOM 1073 C VAL B 1 9.668 -21.068 -1.645 1.00 69.74 C \nATOM 1074 O VAL B 1 9.370 -22.612 -0.994 1.00 71.82 O \nATOM 1075 CB VAL B 1 9.283 -18.281 -0.381 1.00 59.18 C \nATOM 1076 CG1 VAL B 1 7.449 -17.518 -0.791 1.00 57.89 C \nATOM 1077 CG2 VAL B 1 10.416 -18.038 0.066 1.00 44.20 C \nATOM 1078 N HIS B 2 9.270 -20.650 -2.180 1.00 53.55 N \nATOM 1079 CA HIS B 2 10.245 -21.378 -3.143 1.00 62.62 C \nATOM 1080 C HIS B 2 11.419 -20.331 -4.099 1.00 51.71 C \nATOM 1081 O HIS B 2 11.252 -19.250 -5.024 1.00 48.42 O \nATOM 1082 CB HIS B 2 9.225 -20.955 -4.825 1.00 62.58 C \nATOM 1083 CG HIS B 2 9.378 -21.082 -5.634 1.00 73.96 C \nATOM 1084 ND1 HIS B 2 9.645 -19.683 -6.869 1.00 80.12 N \nATOM 1085 CD2 HIS B 2 10.077 -22.950 -6.116 1.00 63.02 C \nATOM 1086 CE1 HIS B 2 10.672 -21.165 -8.087 1.00 76.40 C \nATOM 1087 NE2 HIS B 2 11.344 -22.584 -7.734 1.00 62.86 N \nATOM 1088 N LEU B 3 12.365 -20.722 -3.649 1.00 43.89 N \nATOM 1089 CA LEU B 3 13.611 -20.183 -4.477 1.00 43.79 C \nATOM 1090 C LEU B 3 14.557 -21.356 -5.125 1.00 32.77 C \nATOM 1091 O LEU B 3 14.340 -22.536 -4.780 1.00 41.84 O \nATOM 1092 CB LEU B 3 14.522 -19.852 -2.996 1.00 28.80 C \nATOM 1093 CG LEU B 3 13.980 -18.598 -2.183 1.00 28.70 C \nATOM 1094 CD1 LEU B 3 14.846 -18.445 -1.199 1.00 63.39 C \nATOM 1095 CD2 LEU B 3 14.509 -17.517 -3.001 1.00 32.10 C \nATOM 1096 N THR B 4 14.840 -20.756 -6.280 1.00 42.35 N \nATOM 1097 CA THR B 4 15.864 -21.825 -6.744 1.00 41.74 C \nATOM 1098 C THR B 4 16.873 -22.187 -6.071 1.00 36.91 C \nATOM 1099 O THR B 4 17.370 -21.395 -5.237 1.00 31.57 O \nATOM 1100 CB THR B 4 15.949 -21.050 -8.090 1.00 38.91 C \nATOM 1101 OG1 THR B 4 16.952 -20.015 -8.082 1.00 52.85 O \nATOM 1102 CG2 THR B 4 14.967 -20.467 -9.056 1.00 56.94 C \nATOM 1103 N PRO B 5 17.854 -23.111 -6.524 1.00 45.56 N \nATOM 1104 CA PRO B 5 18.731 -23.731 -6.023 1.00 47.54 C \nATOM 1105 C PRO B 5 19.935 -22.444 -5.760 1.00 37.80 C \nATOM 1106 O PRO B 5 20.658 -22.372 -4.793 1.00 33.06 O \nATOM 1107 CB PRO B 5 19.534 -24.900 -6.291 1.00 62.12 C \nATOM 1108 CG PRO B 5 18.296 -25.318 -7.157 1.00 42.55 C \nATOM 1109 CD PRO B 5 17.186 -24.560 -7.385 1.00 48.08 C \nATOM 1110 N GLU B 6 19.819 -21.815 -6.978 1.00 27.00 N \nATOM 1111 CA GLU B 6 20.898 -20.991 -7.230 1.00 34.37 C \nATOM 1112 C GLU B 6 20.521 -19.635 -6.155 1.00 23.02 C \nATOM 1113 O GLU B 6 21.687 -18.920 -5.617 1.00 28.54 O \nATOM 1114 CB GLU B 6 20.842 -20.165 -8.661 1.00 37.20 C \nATOM 1115 CG GLU B 6 20.141 -19.957 -9.396 1.00 66.65 C \nATOM 1116 CD GLU B 6 19.153 -21.597 -10.181 1.00 60.44 C \nATOM 1117 OE1 GLU B 6 20.183 -22.830 -9.731 1.00 63.16 O \nATOM 1118 OE2 GLU B 6 18.299 -21.975 -10.007 1.00 70.62 O \nATOM 1119 N GLU B 7 19.362 -19.413 -5.964 1.00 31.47 N \nATOM 1120 CA GLU B 7 18.560 -18.284 -5.124 1.00 34.08 C \nATOM 1121 C GLU B 7 19.160 -18.789 -3.682 1.00 21.49 C \nATOM 1122 O GLU B 7 19.620 -17.847 -3.008 1.00 27.04 O \nATOM 1123 CB GLU B 7 17.625 -18.097 -5.359 1.00 35.55 C \nATOM 1124 CG GLU B 7 17.103 -17.196 -6.791 1.00 33.74 C \nATOM 1125 CD GLU B 7 15.759 -16.911 -6.659 1.00 31.89 C \nATOM 1126 OE1 GLU B 7 15.476 -15.756 -7.225 1.00 52.51 O \nATOM 1127 OE2 GLU B 7 14.748 -17.803 -6.419 1.00 32.56 O \nATOM 1128 N LYS B 8 18.747 -19.865 -3.237 1.00 26.08 N \nATOM 1129 CA LYS B 8 19.026 -20.305 -2.016 1.00 32.23 C \nATOM 1130 C LYS B 8 20.466 -20.216 -1.796 1.00 26.59 C \nATOM 1131 O LYS B 8 21.162 -19.731 -0.601 1.00 26.11 O \nATOM 1132 CB LYS B 8 18.395 -21.925 -1.875 1.00 36.34 C \nATOM 1133 CG LYS B 8 18.802 -22.252 -1.182 1.00 64.20 C \nATOM 1134 CD LYS B 8 18.769 -23.771 -0.248 1.00 73.64 C \nATOM 1135 CE LYS B 8 19.461 -24.137 0.849 1.00 79.30 C \nATOM 1136 NZ LYS B 8 19.874 -26.365 1.034 1.00 66.73 N \nATOM 1137 N SER B 9 21.467 -20.675 -2.533 1.00 23.88 N \nATOM 1138 CA SER B 9 22.559 -20.677 -2.426 1.00 36.76 C \nATOM 1139 C SER B 9 23.490 -19.070 -2.230 1.00 37.61 C \nATOM 1140 O SER B 9 24.284 -18.831 -1.430 1.00 28.84 O \nATOM 1141 CB SER B 9 23.619 -21.853 -3.256 1.00 36.63 C \nATOM 1142 OG SER B 9 23.958 -20.627 -4.033 1.00 64.02 O \nATOM 1143 N ALA B 10 22.719 -18.196 -3.034 1.00 21.54 N \nATOM 1144 CA ALA B 10 23.262 -17.029 -2.963 1.00 32.77 C \nATOM 1145 C ALA B 10 22.792 -16.202 -1.459 1.00 23.64 C \nATOM 1146 O ALA B 10 23.628 -15.408 -0.898 1.00 26.26 O \nATOM 1147 CB ALA B 10 22.504 -16.176 -3.856 1.00 30.88 C \nATOM 1148 N VAL B 11 21.589 -16.575 -0.940 1.00 22.75 N \nATOM 1149 CA VAL B 11 21.174 -16.108 0.417 1.00 18.12 C \nATOM 1150 C VAL B 11 22.242 -16.512 1.434 1.00 18.13 C \nATOM 1151 O VAL B 11 22.655 -15.680 2.245 1.00 19.40 O \nATOM 1152 CB VAL B 11 19.853 -16.542 0.518 1.00 19.48 C \nATOM 1153 CG1 VAL B 11 19.403 -16.415 1.946 1.00 26.15 C \nATOM 1154 CG2 VAL B 11 18.815 -15.702 -0.276 1.00 23.37 C \nATOM 1155 N THR B 12 22.386 -17.775 1.358 1.00 19.01 N \nATOM 1156 CA THR B 12 23.153 -18.592 2.377 1.00 25.04 C \nATOM 1157 C THR B 12 24.569 -18.098 2.437 1.00 20.68 C \nATOM 1158 O THR B 12 25.254 -17.692 3.335 1.00 23.87 O \nATOM 1159 CB THR B 12 23.196 -20.284 2.185 1.00 42.63 C \nATOM 1160 OG1 THR B 12 22.010 -20.433 2.444 1.00 42.78 O \nATOM 1161 CG2 THR B 12 23.729 -20.348 1.974 1.00 67.38 C \nATOM 1162 N ALA B 13 25.190 -17.913 1.267 1.00 22.79 N \nATOM 1163 CA ALA B 13 26.401 -17.387 1.166 1.00 26.66 C \nATOM 1164 C ALA B 13 26.828 -16.135 1.582 1.00 26.26 C \nATOM 1165 O ALA B 13 27.614 -15.809 2.378 1.00 27.07 O \nATOM 1166 CB ALA B 13 26.857 -17.378 -0.445 1.00 26.35 C \nATOM 1167 N LEU B 14 25.928 -14.999 1.236 1.00 15.70 N \nATOM 1168 CA LEU B 14 26.092 -13.737 1.994 1.00 15.10 C \nATOM 1169 C LEU B 14 25.996 -13.791 3.419 1.00 17.25 C \nATOM 1170 O LEU B 14 26.440 -13.013 4.127 1.00 15.43 O \nATOM 1171 CB LEU B 14 25.023 -12.816 1.145 1.00 16.82 C \nATOM 1172 CG LEU B 14 25.284 -11.388 1.257 1.00 27.27 C \nATOM 1173 CD1 LEU B 14 26.470 -10.984 0.911 1.00 40.43 C \nATOM 1174 CD2 LEU B 14 23.923 -10.655 1.151 1.00 24.81 C \nATOM 1175 N TRP B 15 24.847 -14.542 3.847 1.00 17.75 N \nATOM 1176 CA TRP B 15 24.543 -14.533 5.293 1.00 20.73 C \nATOM 1177 C TRP B 15 25.779 -15.040 6.144 1.00 17.66 C \nATOM 1178 O TRP B 15 25.791 -14.500 7.295 1.00 18.75 O \nATOM 1179 CB TRP B 15 23.337 -15.255 5.477 1.00 17.11 C \nATOM 1180 CG TRP B 15 22.785 -14.972 6.964 1.00 17.91 C \nATOM 1181 CD1 TRP B 15 22.809 -15.647 8.020 1.00 21.87 C \nATOM 1182 CD2 TRP B 15 21.992 -13.854 7.213 1.00 17.58 C \nATOM 1183 NE1 TRP B 15 22.135 -15.153 9.079 1.00 18.04 N \nATOM 1184 CE2 TRP B 15 21.659 -13.824 8.669 1.00 16.29 C \nATOM 1185 CE3 TRP B 15 21.610 -12.684 6.475 1.00 16.29 C \nATOM 1186 CZ2 TRP B 15 20.847 -12.810 9.252 1.00 25.87 C \nATOM 1187 CZ3 TRP B 15 20.839 -11.689 7.176 1.00 17.96 C \nATOM 1188 CH2 TRP B 15 20.450 -11.898 8.453 1.00 24.12 C \nATOM 1189 N GLY B 16 26.491 -15.885 5.456 1.00 18.59 N \nATOM 1190 CA GLY B 16 27.793 -16.367 6.203 1.00 18.72 C \nATOM 1191 C GLY B 16 28.640 -15.293 6.479 1.00 24.14 C \nATOM 1192 O GLY B 16 29.526 -15.462 7.418 1.00 24.08 O \nATOM 1193 N LYS B 17 28.533 -14.214 5.902 1.00 16.20 N \nATOM 1194 CA LYS B 17 29.341 -13.100 6.055 1.00 17.17 C \nATOM 1195 C LYS B 17 28.732 -12.165 6.877 1.00 17.84 C \nATOM 1196 O LYS B 17 29.459 -11.044 7.345 1.00 23.03 O \nATOM 1197 CB LYS B 17 29.636 -12.212 4.866 1.00 27.63 C \nATOM 1198 CG LYS B 17 30.260 -13.332 3.793 1.00 26.84 C \nATOM 1199 CD LYS B 17 30.681 -12.758 2.663 1.00 36.92 C \nATOM 1200 CE LYS B 17 31.201 -13.748 1.394 1.00 48.09 C \nATOM 1201 NZ LYS B 17 31.749 -12.471 0.760 1.00 51.60 N \nATOM 1202 N VAL B 18 27.632 -12.163 7.561 1.00 19.79 N \nATOM 1203 CA VAL B 18 26.839 -11.228 8.296 1.00 15.59 C \nATOM 1204 C VAL B 18 27.221 -11.355 9.806 1.00 24.20 C \nATOM 1205 O VAL B 18 27.181 -12.396 10.461 1.00 22.49 O \nATOM 1206 CB VAL B 18 25.375 -11.611 8.249 1.00 13.43 C \nATOM 1207 CG1 VAL B 18 24.680 -10.797 9.203 1.00 20.38 C \nATOM 1208 CG2 VAL B 18 25.124 -10.816 6.753 1.00 25.54 C \nATOM 1209 N ASN B 19 27.508 -10.243 10.525 1.00 20.52 N \nATOM 1210 CA ASN B 19 27.647 -10.334 12.056 1.00 15.58 C \nATOM 1211 C ASN B 19 26.161 -10.008 12.553 1.00 13.56 C \nATOM 1212 O ASN B 19 25.706 -8.798 12.411 1.00 14.77 O \nATOM 1213 CB ASN B 19 28.532 -9.065 12.579 1.00 26.08 C \nATOM 1214 CG ASN B 19 28.340 -8.916 14.065 1.00 29.11 C \nATOM 1215 OD1 ASN B 19 27.732 -9.412 14.784 1.00 27.77 O \nATOM 1216 ND2 ASN B 19 29.702 -8.401 14.383 1.00 33.88 N \nATOM 1217 N VAL B 20 25.621 -11.024 13.009 1.00 18.83 N \nATOM 1218 CA VAL B 20 24.087 -11.031 13.284 1.00 19.05 C \nATOM 1219 C VAL B 20 23.851 -10.149 14.214 1.00 20.02 C \nATOM 1220 O VAL B 20 22.901 -9.142 14.245 1.00 17.50 O \nATOM 1221 CB VAL B 20 23.694 -12.517 13.598 1.00 25.16 C \nATOM 1222 CG1 VAL B 20 22.215 -12.356 13.912 1.00 29.32 C \nATOM 1223 CG2 VAL B 20 23.748 -13.338 12.333 1.00 21.26 C \nATOM 1224 N ASP B 21 24.547 -9.725 15.239 1.00 19.64 N \nATOM 1225 CA ASP B 21 24.274 -8.816 16.395 1.00 20.67 C \nATOM 1226 C ASP B 21 24.562 -7.492 15.870 1.00 18.97 C \nATOM 1227 O ASP B 21 23.606 -6.622 16.080 1.00 21.29 O \nATOM 1228 CB ASP B 21 25.312 -9.108 17.415 1.00 34.10 C \nATOM 1229 CG ASP B 21 25.029 -10.570 18.492 1.00 53.28 C \nATOM 1230 OD1 ASP B 21 23.848 -10.805 18.323 1.00 40.86 O \nATOM 1231 OD2 ASP B 21 25.861 -10.240 19.644 1.00 50.69 O \nATOM 1232 N GLU B 22 25.464 -7.225 14.999 1.00 17.77 N \nATOM 1233 CA GLU B 22 25.739 -5.702 14.538 1.00 21.32 C \nATOM 1234 C GLU B 22 24.523 -5.287 13.546 1.00 17.53 C \nATOM 1235 O GLU B 22 23.957 -4.290 13.703 1.00 21.51 O \nATOM 1236 CB GLU B 22 27.018 -5.846 13.812 1.00 24.38 C \nATOM 1237 CG GLU B 22 27.214 -4.730 13.144 1.00 38.60 C \nATOM 1238 CD GLU B 22 28.169 -3.862 11.812 1.00 75.75 C \nATOM 1239 OE1 GLU B 22 28.555 -5.400 11.034 1.00 53.89 O \nATOM 1240 OE2 GLU B 22 29.808 -4.745 12.821 1.00 65.14 O \nATOM 1241 N VAL B 23 24.347 -6.274 12.578 1.00 19.15 N \nATOM 1242 CA VAL B 23 23.303 -6.039 11.518 1.00 16.52 C \nATOM 1243 C VAL B 23 21.857 -5.985 12.342 1.00 19.25 C \nATOM 1244 O VAL B 23 20.964 -5.128 11.822 1.00 16.10 O \nATOM 1245 CB VAL B 23 23.294 -7.123 10.403 1.00 21.83 C \nATOM 1246 CG1 VAL B 23 22.065 -7.019 9.672 1.00 26.98 C \nATOM 1247 CG2 VAL B 23 24.689 -6.722 9.825 1.00 24.14 C \nATOM 1248 N GLY B 24 21.684 -6.753 13.284 1.00 11.83 N \nATOM 1249 CA GLY B 24 20.512 -6.666 14.003 1.00 15.96 C \nATOM 1250 C GLY B 24 20.131 -5.391 14.689 1.00 15.32 C \nATOM 1251 O GLY B 24 19.133 -4.694 14.628 1.00 13.59 O \nATOM 1252 N GLY B 25 21.093 -4.853 15.395 1.00 19.52 N \nATOM 1253 CA GLY B 25 21.202 -3.549 15.972 1.00 15.79 C \nATOM 1254 C GLY B 25 20.921 -2.401 14.917 1.00 12.82 C \nATOM 1255 O GLY B 25 20.200 -1.481 15.135 1.00 18.05 O \nATOM 1256 N GLU B 26 21.598 -2.510 13.849 1.00 12.16 N \nATOM 1257 CA GLU B 26 21.567 -1.493 12.736 1.00 11.32 C \nATOM 1258 C GLU B 26 20.042 -1.534 12.176 1.00 13.79 C \nATOM 1259 O GLU B 26 19.605 -0.362 11.944 1.00 14.59 O \nATOM 1260 CB GLU B 26 22.564 -1.757 11.778 1.00 13.18 C \nATOM 1261 CG GLU B 26 23.022 -0.301 10.974 1.00 29.90 C \nATOM 1262 CD GLU B 26 23.535 0.894 10.508 1.00 51.34 C \nATOM 1263 OE1 GLU B 26 23.767 -0.209 7.916 1.00 54.93 O \nATOM 1264 OE2 GLU B 26 24.549 -1.302 10.298 1.00 37.93 O \nATOM 1265 N ALA B 27 19.659 -2.698 11.904 1.00 13.14 N \nATOM 1266 CA ALA B 27 18.339 -2.622 11.197 1.00 9.05 C \nATOM 1267 C ALA B 27 17.188 -2.188 12.064 1.00 10.83 C \nATOM 1268 O ALA B 27 16.247 -1.538 11.698 1.00 11.12 O \nATOM 1269 CB ALA B 27 18.124 -4.039 10.850 1.00 14.07 C \nATOM 1270 N LEU B 28 17.097 -2.654 13.364 1.00 11.19 N \nATOM 1271 CA LEU B 28 16.289 -2.225 14.403 1.00 14.47 C \nATOM 1272 C LEU B 28 16.216 -0.842 14.498 1.00 12.13 C \nATOM 1273 O LEU B 28 15.292 -0.024 14.599 1.00 12.32 O \nATOM 1274 CB LEU B 28 16.089 -3.101 15.599 1.00 9.21 C \nATOM 1275 CG LEU B 28 14.602 -2.613 16.344 1.00 20.67 C \nATOM 1276 CD1 LEU B 28 13.558 -3.287 15.723 1.00 17.60 C \nATOM 1277 CD2 LEU B 28 15.036 -3.349 17.556 1.00 34.99 C \nATOM 1278 N GLY B 29 17.488 -0.244 14.733 1.00 10.00 N \nATOM 1279 CA GLY B 29 17.555 1.107 14.942 1.00 15.27 C \nATOM 1280 C GLY B 29 17.147 1.979 13.686 1.00 10.88 C \nATOM 1281 O GLY B 29 16.406 2.945 13.855 1.00 14.42 O \nATOM 1282 N ARG B 30 17.503 1.503 12.514 1.00 11.39 N \nATOM 1283 CA ARG B 30 17.138 2.392 11.410 1.00 14.49 C \nATOM 1284 C ARG B 30 15.517 2.168 11.180 1.00 10.79 C \nATOM 1285 O ARG B 30 14.997 3.218 10.749 1.00 13.81 O \nATOM 1286 CB ARG B 30 17.883 1.854 10.134 1.00 19.88 C \nATOM 1287 CG ARG B 30 19.264 2.550 9.848 1.00 16.11 C \nATOM 1288 CD ARG B 30 19.816 1.919 8.615 1.00 14.71 C \nATOM 1289 NE ARG B 30 21.229 2.190 8.567 1.00 21.05 N \nATOM 1290 CZ ARG B 30 21.899 3.048 7.943 1.00 18.56 C \nATOM 1291 NH1 ARG B 30 21.169 3.859 7.078 1.00 19.13 N \nATOM 1292 NH2 ARG B 30 23.126 3.441 7.930 1.00 19.91 N \nATOM 1293 N LEU B 31 14.954 1.034 11.546 1.00 12.04 N \nATOM 1294 CA LEU B 31 13.557 0.954 11.581 1.00 10.54 C \nATOM 1295 C LEU B 31 13.079 2.129 12.312 1.00 13.93 C \nATOM 1296 O LEU B 31 12.053 2.837 11.993 1.00 14.67 O \nATOM 1297 CB LEU B 31 12.999 -0.394 11.933 1.00 12.99 C \nATOM 1298 CG LEU B 31 11.476 -0.524 12.150 1.00 10.97 C \nATOM 1299 CD1 LEU B 31 11.036 -0.535 10.722 1.00 19.46 C \nATOM 1300 CD2 LEU B 31 11.106 -1.700 13.040 1.00 13.98 C \nATOM 1301 N LEU B 32 13.531 2.329 13.530 1.00 10.13 N \nATOM 1302 CA LEU B 32 12.882 3.156 14.401 1.00 11.52 C \nATOM 1303 C LEU B 32 13.149 4.616 14.057 1.00 12.11 C \nATOM 1304 O LEU B 32 12.467 5.633 14.438 1.00 15.31 O \nATOM 1305 CB LEU B 32 13.453 3.038 15.919 1.00 11.75 C \nATOM 1306 CG LEU B 32 12.805 1.940 16.581 1.00 16.68 C \nATOM 1307 CD1 LEU B 32 12.104 0.941 16.260 1.00 22.26 C \nATOM 1308 CD2 LEU B 32 13.566 1.603 17.835 1.00 28.90 C \nATOM 1309 N VAL B 33 14.250 4.899 13.351 1.00 10.32 N \nATOM 1310 CA VAL B 33 14.628 6.174 12.868 1.00 11.98 C \nATOM 1311 C VAL B 33 13.704 6.548 11.535 1.00 12.10 C \nATOM 1312 O VAL B 33 13.345 7.771 11.481 1.00 13.28 O \nATOM 1313 CB VAL B 33 16.139 6.304 12.522 1.00 14.87 C \nATOM 1314 CG1 VAL B 33 16.518 7.591 11.880 1.00 11.54 C \nATOM 1315 CG2 VAL B 33 16.745 6.275 13.788 1.00 16.57 C \nATOM 1316 N VAL B 34 13.820 5.650 10.638 1.00 13.66 N \nATOM 1317 CA VAL B 34 13.156 6.096 9.258 1.00 9.59 C \nATOM 1318 C VAL B 34 11.591 6.042 9.368 1.00 8.72 C \nATOM 1319 O VAL B 34 11.052 6.910 8.763 1.00 9.42 O \nATOM 1320 CB VAL B 34 13.681 5.042 8.326 1.00 9.09 C \nATOM 1321 CG1 VAL B 34 13.079 5.328 6.958 1.00 9.82 C \nATOM 1322 CG2 VAL B 34 15.076 5.133 8.253 1.00 17.00 C \nATOM 1323 N TYR B 35 11.088 5.155 10.260 1.00 10.80 N \nATOM 1324 CA TYR B 35 9.613 5.019 10.405 1.00 13.73 C \nATOM 1325 C TYR B 35 9.249 5.241 11.959 1.00 14.87 C \nATOM 1326 O TYR B 35 9.056 4.156 12.514 1.00 16.30 O \nATOM 1327 CB TYR B 35 9.162 3.628 9.962 1.00 14.97 C \nATOM 1328 CG TYR B 35 9.590 3.397 8.554 1.00 16.57 C \nATOM 1329 CD1 TYR B 35 9.059 4.138 7.400 1.00 17.11 C \nATOM 1330 CD2 TYR B 35 10.495 2.446 8.096 1.00 21.02 C \nATOM 1331 CE1 TYR B 35 9.473 3.862 6.085 1.00 16.53 C \nATOM 1332 CE2 TYR B 35 10.987 2.455 6.905 1.00 21.07 C \nATOM 1333 CZ TYR B 35 10.434 2.948 5.860 1.00 16.91 C \nATOM 1334 OH TYR B 35 11.073 2.851 4.537 1.00 21.07 O \nATOM 1335 N PRO B 36 9.337 6.384 12.381 1.00 18.32 N \nATOM 1336 CA PRO B 36 9.299 6.665 13.797 1.00 15.72 C \nATOM 1337 C PRO B 36 8.010 6.232 14.403 1.00 27.07 C \nATOM 1338 O PRO B 36 8.028 5.977 15.694 1.00 15.67 O \nATOM 1339 CB PRO B 36 9.448 8.143 14.056 1.00 16.26 C \nATOM 1340 CG PRO B 36 9.504 8.813 12.839 1.00 21.27 C \nATOM 1341 CD PRO B 36 9.498 7.681 11.841 1.00 25.93 C \nATOM 1342 N TRP B 37 6.917 5.884 13.840 1.00 14.10 N \nATOM 1343 CA TRP B 37 5.821 5.395 14.601 1.00 12.74 C \nATOM 1344 C TRP B 37 5.965 3.976 15.036 1.00 15.06 C \nATOM 1345 O TRP B 37 5.268 3.465 15.926 1.00 15.27 O \nATOM 1346 CB TRP B 37 4.670 5.475 13.490 1.00 19.41 C \nATOM 1347 CG TRP B 37 4.766 4.831 12.253 1.00 14.79 C \nATOM 1348 CD1 TRP B 37 4.298 3.513 11.774 1.00 18.82 C \nATOM 1349 CD2 TRP B 37 5.265 5.442 10.984 1.00 18.23 C \nATOM 1350 NE1 TRP B 37 4.669 3.435 10.535 1.00 23.72 N \nATOM 1351 CE2 TRP B 37 5.184 4.400 9.923 1.00 22.13 C \nATOM 1352 CE3 TRP B 37 5.947 6.691 10.672 1.00 21.52 C \nATOM 1353 CZ2 TRP B 37 5.584 4.556 8.589 1.00 18.19 C \nATOM 1354 CZ3 TRP B 37 6.183 6.773 9.398 1.00 31.71 C \nATOM 1355 CH2 TRP B 37 6.069 5.844 8.520 1.00 14.12 C \nATOM 1356 N THR B 38 7.039 3.221 14.646 1.00 14.17 N \nATOM 1357 CA THR B 38 7.466 1.912 14.979 1.00 13.46 C \nATOM 1358 C THR B 38 7.760 1.960 16.519 1.00 16.65 C \nATOM 1359 O THR B 38 8.073 0.918 17.118 1.00 18.86 O \nATOM 1360 CB THR B 38 8.456 1.107 14.212 1.00 12.74 C \nATOM 1361 OG1 THR B 38 9.507 1.962 14.105 1.00 14.09 O \nATOM 1362 CG2 THR B 38 7.863 1.128 12.798 1.00 15.42 C \nATOM 1363 N GLN B 39 8.203 3.108 16.922 1.00 19.91 N \nATOM 1364 CA GLN B 39 8.656 3.567 18.379 1.00 23.22 C \nATOM 1365 C GLN B 39 7.604 3.201 19.358 1.00 19.19 C \nATOM 1366 O GLN B 39 7.968 2.987 20.495 1.00 19.29 O \nATOM 1367 CB GLN B 39 9.277 4.878 18.529 1.00 24.35 C \nATOM 1368 CG GLN B 39 10.405 5.137 17.759 1.00 25.27 C \nATOM 1369 CD GLN B 39 10.983 6.633 17.918 1.00 24.35 C \nATOM 1370 OE1 GLN B 39 10.480 7.189 18.922 1.00 26.75 O \nATOM 1371 NE2 GLN B 39 11.852 7.006 16.956 1.00 30.18 N \nATOM 1372 N ARG B 40 6.347 3.079 18.900 1.00 20.02 N \nATOM 1373 CA ARG B 40 5.184 2.850 19.816 1.00 21.80 C \nATOM 1374 C ARG B 40 5.511 1.455 20.630 1.00 29.36 C \nATOM 1375 O ARG B 40 4.888 1.619 21.749 1.00 24.42 O \nATOM 1376 CB ARG B 40 3.944 2.700 18.938 1.00 16.52 C \nATOM 1377 CG ARG B 40 3.694 1.420 18.404 1.00 20.34 C \nATOM 1378 CD ARG B 40 2.451 1.519 17.302 1.00 25.31 C \nATOM 1379 NE ARG B 40 1.370 1.856 17.810 1.00 29.70 N \nATOM 1380 CZ ARG B 40 0.400 1.022 18.648 1.00 34.46 C \nATOM 1381 NH1 ARG B 40 0.678 -0.097 18.556 1.00 31.34 N \nATOM 1382 NH2 ARG B 40 -0.783 2.010 18.877 1.00 39.12 N \nATOM 1383 N PHE B 41 6.149 0.541 20.453 1.00 19.21 N \nATOM 1384 CA PHE B 41 6.133 -0.730 21.151 1.00 16.53 C \nATOM 1385 C PHE B 41 7.442 -0.621 22.343 1.00 21.34 C \nATOM 1386 O PHE B 41 7.412 -1.538 22.897 1.00 23.45 O \nATOM 1387 CB PHE B 41 6.675 -1.804 20.080 1.00 10.39 C \nATOM 1388 CG PHE B 41 5.553 -1.984 19.152 1.00 13.84 C \nATOM 1389 CD1 PHE B 41 5.763 -1.448 17.828 1.00 17.38 C \nATOM 1390 CD2 PHE B 41 4.239 -2.655 19.578 1.00 25.55 C \nATOM 1391 CE1 PHE B 41 4.713 -1.720 16.922 1.00 15.72 C \nATOM 1392 CE2 PHE B 41 3.272 -2.680 18.459 1.00 21.40 C \nATOM 1393 CZ PHE B 41 3.586 -2.146 17.207 1.00 13.46 C \nATOM 1394 N PHE B 42 8.072 0.397 22.159 1.00 18.41 N \nATOM 1395 CA PHE B 42 9.433 0.476 22.639 1.00 17.88 C \nATOM 1396 C PHE B 42 9.683 1.552 23.631 1.00 26.28 C \nATOM 1397 O PHE B 42 10.712 1.963 24.025 1.00 30.16 O \nATOM 1398 CB PHE B 42 10.561 0.553 21.602 1.00 16.57 C \nATOM 1399 CG PHE B 42 10.524 -0.621 20.906 1.00 18.87 C \nATOM 1400 CD1 PHE B 42 10.208 -0.431 19.261 1.00 17.08 C \nATOM 1401 CD2 PHE B 42 10.804 -1.937 21.065 1.00 17.75 C \nATOM 1402 CE1 PHE B 42 10.137 -1.716 18.672 1.00 12.34 C \nATOM 1403 CE2 PHE B 42 10.625 -2.998 20.314 1.00 16.32 C \nATOM 1404 CZ PHE B 42 10.370 -2.870 18.826 1.00 14.29 C \nATOM 1405 N GLU B 43 8.703 2.022 24.176 1.00 32.94 N \nATOM 1406 CA GLU B 43 9.021 3.274 25.060 1.00 42.17 C \nATOM 1407 C GLU B 43 9.315 2.924 26.617 1.00 21.09 C \nATOM 1408 O GLU B 43 10.204 3.362 27.291 1.00 37.55 O \nATOM 1409 CB GLU B 43 7.798 3.586 25.059 1.00 73.91 C \nATOM 1410 CG GLU B 43 6.528 3.291 25.915 1.00 61.81 C \nATOM 1411 CD GLU B 43 4.777 4.930 25.558 1.00 78.77 C \nATOM 1412 OE1 GLU B 43 5.276 5.543 25.252 1.00 63.33 O \nATOM 1413 OE2 GLU B 43 4.274 3.783 26.403 1.00 59.41 O \nATOM 1414 N SER B 44 9.424 1.477 26.805 1.00 22.68 N \nATOM 1415 CA SER B 44 10.261 0.951 28.039 1.00 28.45 C \nATOM 1416 C SER B 44 11.527 1.680 27.935 1.00 36.10 C \nATOM 1417 O SER B 44 12.578 0.776 28.511 1.00 25.24 O \nATOM 1418 CB SER B 44 9.957 -0.409 28.119 1.00 27.61 C \nATOM 1419 OG SER B 44 10.204 -1.503 27.766 1.00 37.26 O \nATOM 1420 N PHE B 45 12.292 1.349 26.626 1.00 28.36 N \nATOM 1421 CA PHE B 45 13.648 1.329 26.186 1.00 25.47 C \nATOM 1422 C PHE B 45 14.197 2.590 26.508 1.00 26.28 C \nATOM 1423 O PHE B 45 15.451 2.670 26.190 1.00 31.39 O \nATOM 1424 CB PHE B 45 13.618 0.947 24.623 1.00 22.10 C \nATOM 1425 CG PHE B 45 13.541 -0.652 24.249 1.00 18.85 C \nATOM 1426 CD1 PHE B 45 13.939 -0.880 22.983 1.00 29.27 C \nATOM 1427 CD2 PHE B 45 12.982 -1.450 24.626 1.00 31.57 C \nATOM 1428 CE1 PHE B 45 13.682 -2.441 22.618 1.00 29.02 C \nATOM 1429 CE2 PHE B 45 12.642 -2.810 24.625 1.00 30.34 C \nATOM 1430 CZ PHE B 45 13.202 -2.999 23.312 1.00 36.33 C \nATOM 1431 N GLY B 46 13.772 3.730 26.937 1.00 39.28 N \nATOM 1432 CA GLY B 46 14.529 4.785 27.301 1.00 46.90 C \nATOM 1433 C GLY B 46 14.720 5.977 26.137 1.00 45.06 C \nATOM 1434 O GLY B 46 13.492 6.152 25.410 1.00 36.42 O \nATOM 1435 N ASP B 47 15.717 6.365 26.037 1.00 38.00 N \nATOM 1436 CA ASP B 47 15.729 7.801 25.184 1.00 38.15 C \nATOM 1437 C ASP B 47 16.096 7.362 23.534 1.00 25.86 C \nATOM 1438 O ASP B 47 16.860 6.380 23.281 1.00 25.46 O \nATOM 1439 CB ASP B 47 17.237 8.136 25.516 1.00 44.07 C \nATOM 1440 CG ASP B 47 17.345 9.494 25.209 1.00 52.06 C \nATOM 1441 OD1 ASP B 47 18.506 10.069 24.917 1.00 44.54 O \nATOM 1442 OD2 ASP B 47 16.192 10.248 24.076 1.00 35.33 O \nATOM 1443 N LEU B 48 14.758 7.696 22.981 1.00 25.27 N \nATOM 1444 CA LEU B 48 14.475 7.473 21.435 1.00 28.75 C \nATOM 1445 C LEU B 48 14.468 8.903 20.740 1.00 27.19 C \nATOM 1446 O LEU B 48 13.953 8.921 19.724 1.00 27.20 O \nATOM 1447 CB LEU B 48 13.484 6.505 21.317 1.00 23.96 C \nATOM 1448 CG LEU B 48 13.754 5.148 21.718 1.00 24.35 C \nATOM 1449 CD1 LEU B 48 12.414 4.237 21.541 1.00 34.74 C \nATOM 1450 CD2 LEU B 48 14.775 4.377 21.408 1.00 34.58 C \nATOM 1451 N SER B 49 15.103 9.812 21.342 1.00 41.94 N \nATOM 1452 CA SER B 49 14.421 11.168 20.634 1.00 46.28 C \nATOM 1453 C SER B 49 15.582 11.613 20.219 1.00 38.86 C \nATOM 1454 O SER B 49 14.817 12.605 18.942 1.00 41.94 O \nATOM 1455 CB SER B 49 14.717 12.244 22.089 1.00 37.98 C \nATOM 1456 OG SER B 49 16.403 12.088 22.302 1.00 37.71 O \nATOM 1457 N THR B 50 16.507 11.264 19.343 1.00 28.29 N \nATOM 1458 CA THR B 50 17.236 11.360 18.289 1.00 30.77 C \nATOM 1459 C THR B 50 17.885 10.175 17.455 1.00 28.12 C \nATOM 1460 O THR B 50 17.899 9.107 18.221 1.00 25.38 O \nATOM 1461 CB THR B 50 18.076 12.160 18.824 1.00 33.39 C \nATOM 1462 OG1 THR B 50 19.415 11.795 19.160 1.00 37.96 O \nATOM 1463 CG2 THR B 50 18.083 13.812 19.397 1.00 29.64 C \nATOM 1464 N PRO B 51 18.477 10.443 16.283 1.00 28.96 N \nATOM 1465 CA PRO B 51 18.840 9.268 15.580 1.00 22.25 C \nATOM 1466 C PRO B 51 20.003 8.659 16.259 1.00 19.80 C \nATOM 1467 O PRO B 51 20.229 7.322 16.651 1.00 21.55 O \nATOM 1468 CB PRO B 51 19.279 9.752 14.257 1.00 27.29 C \nATOM 1469 CG PRO B 51 18.236 10.849 14.019 1.00 23.54 C \nATOM 1470 CD PRO B 51 18.120 11.592 15.204 1.00 26.04 C \nATOM 1471 N ASP B 52 20.955 9.490 16.887 1.00 21.99 N \nATOM 1472 CA ASP B 52 22.107 9.063 17.596 1.00 20.50 C \nATOM 1473 C ASP B 52 21.711 8.282 18.816 1.00 16.32 C \nATOM 1474 O ASP B 52 22.264 7.261 19.307 1.00 25.55 O \nATOM 1475 CB ASP B 52 22.971 10.246 17.966 1.00 32.17 C \nATOM 1476 CG ASP B 52 24.234 10.367 16.728 1.00 47.24 C \nATOM 1477 OD1 ASP B 52 24.140 9.731 15.886 1.00 41.78 O \nATOM 1478 OD2 ASP B 52 24.041 11.689 16.359 1.00 62.08 O \nATOM 1479 N ALA B 53 20.654 8.843 19.515 1.00 23.18 N \nATOM 1480 CA ALA B 53 20.143 8.181 20.776 1.00 24.60 C \nATOM 1481 C ALA B 53 19.728 6.737 20.669 1.00 20.91 C \nATOM 1482 O ALA B 53 19.736 5.693 21.187 1.00 20.19 O \nATOM 1483 CB ALA B 53 19.176 8.937 21.371 1.00 23.45 C \nATOM 1484 N VAL B 54 18.925 6.610 19.428 1.00 19.02 N \nATOM 1485 CA VAL B 54 18.396 5.367 18.970 1.00 17.30 C \nATOM 1486 C VAL B 54 19.363 4.542 18.660 1.00 15.03 C \nATOM 1487 O VAL B 54 19.429 3.266 19.120 1.00 19.06 O \nATOM 1488 CB VAL B 54 17.268 5.613 17.733 1.00 27.63 C \nATOM 1489 CG1 VAL B 54 17.019 4.214 17.213 1.00 22.46 C \nATOM 1490 CG2 VAL B 54 16.224 6.564 17.992 1.00 27.27 C \nATOM 1491 N MET B 55 20.370 4.888 17.834 1.00 21.73 N \nATOM 1492 CA MET B 55 21.262 3.920 17.351 1.00 17.86 C \nATOM 1493 C MET B 55 22.215 3.437 18.454 1.00 32.16 C \nATOM 1494 O MET B 55 22.701 2.355 18.174 1.00 26.15 O \nATOM 1495 CB MET B 55 22.167 4.509 16.152 1.00 19.12 C \nATOM 1496 CG MET B 55 21.367 4.924 14.914 1.00 18.10 C \nATOM 1497 SD MET B 55 20.328 3.573 14.221 1.00 21.28 S \nATOM 1498 CE MET B 55 21.373 2.471 13.659 1.00 20.66 C \nATOM 1499 N GLY B 56 22.406 4.339 19.361 1.00 24.42 N \nATOM 1500 CA GLY B 56 23.329 3.841 20.456 1.00 36.79 C \nATOM 1501 C GLY B 56 22.514 3.565 21.746 1.00 33.28 C \nATOM 1502 O GLY B 56 23.093 2.903 22.699 1.00 24.94 O \nATOM 1503 N ASN B 57 21.348 2.997 21.778 1.00 22.01 N \nATOM 1504 CA ASN B 57 20.559 2.685 22.827 1.00 15.71 C \nATOM 1505 C ASN B 57 20.755 1.267 22.976 1.00 17.88 C \nATOM 1506 O ASN B 57 20.502 0.300 22.098 1.00 18.04 O \nATOM 1507 CB ASN B 57 19.144 2.920 22.701 1.00 21.80 C \nATOM 1508 CG ASN B 57 18.247 2.358 23.776 1.00 18.78 C \nATOM 1509 OD1 ASN B 57 18.261 1.376 24.212 1.00 23.41 O \nATOM 1510 ND2 ASN B 57 17.583 3.338 24.270 1.00 26.53 N \nATOM 1511 N PRO B 58 21.174 0.662 24.086 1.00 24.81 N \nATOM 1512 CA PRO B 58 21.379 -0.699 24.384 1.00 24.38 C \nATOM 1513 C PRO B 58 20.320 -1.707 24.238 1.00 16.45 C \nATOM 1514 O PRO B 58 20.621 -2.865 23.942 1.00 22.03 O \nATOM 1515 CB PRO B 58 22.199 -0.585 25.810 1.00 41.00 C \nATOM 1516 CG PRO B 58 21.985 0.546 26.007 1.00 36.46 C \nATOM 1517 CD PRO B 58 21.572 1.751 25.438 1.00 41.75 C \nATOM 1518 N LYS B 59 19.129 -1.092 24.601 1.00 16.03 N \nATOM 1519 CA LYS B 59 17.877 -2.002 24.599 1.00 22.04 C \nATOM 1520 C LYS B 59 17.389 -2.185 23.113 1.00 13.98 C \nATOM 1521 O LYS B 59 17.132 -3.370 22.712 1.00 15.67 O \nATOM 1522 CB LYS B 59 16.893 -1.439 25.346 1.00 22.22 C \nATOM 1523 CG LYS B 59 17.003 -1.840 26.817 1.00 45.70 C \nATOM 1524 CD LYS B 59 17.133 -0.988 27.329 1.00 44.05 C \nATOM 1525 CE LYS B 59 17.311 -2.126 29.392 1.00 71.22 C \nATOM 1526 NZ LYS B 59 16.304 -0.516 29.672 1.00 61.54 N \nATOM 1527 N VAL B 60 17.762 -1.228 22.435 1.00 17.28 N \nATOM 1528 CA VAL B 60 17.489 -1.267 20.987 1.00 18.21 C \nATOM 1529 C VAL B 60 18.198 -2.383 20.467 1.00 17.60 C \nATOM 1530 O VAL B 60 18.065 -3.331 19.597 1.00 19.11 O \nATOM 1531 CB VAL B 60 17.415 0.000 20.196 1.00 19.15 C \nATOM 1532 CG1 VAL B 60 17.700 -0.242 18.743 1.00 20.44 C \nATOM 1533 CG2 VAL B 60 16.452 0.957 20.699 1.00 20.64 C \nATOM 1534 N LYS B 61 19.612 -2.162 20.575 1.00 16.19 N \nATOM 1535 CA LYS B 61 20.529 -3.146 20.062 1.00 15.00 C \nATOM 1536 C LYS B 61 20.399 -4.610 20.622 1.00 17.90 C \nATOM 1537 O LYS B 61 20.213 -5.649 19.890 1.00 20.52 O \nATOM 1538 CB LYS B 61 21.934 -2.794 20.686 1.00 23.50 C \nATOM 1539 CG LYS B 61 22.389 -1.790 20.123 1.00 34.21 C \nATOM 1540 CD LYS B 61 23.914 -1.121 21.095 1.00 48.05 C \nATOM 1541 CE LYS B 61 24.659 -0.514 19.697 1.00 65.12 C \nATOM 1542 NZ LYS B 61 25.928 0.153 20.694 1.00 66.26 N \nATOM 1543 N ALA B 62 19.935 -4.789 21.817 1.00 18.99 N \nATOM 1544 CA ALA B 62 19.613 -6.179 22.281 1.00 20.11 C \nATOM 1545 C ALA B 62 18.327 -6.740 21.532 1.00 23.44 C \nATOM 1546 O ALA B 62 18.260 -7.852 21.400 1.00 21.26 O \nATOM 1547 CB ALA B 62 19.287 -6.023 23.792 1.00 28.90 C \nATOM 1548 N HIS B 63 17.361 -5.800 21.608 1.00 20.40 N \nATOM 1549 CA HIS B 63 16.190 -6.291 20.805 1.00 18.39 C \nATOM 1550 C HIS B 63 16.516 -6.639 19.256 1.00 14.88 C \nATOM 1551 O HIS B 63 16.111 -7.828 18.863 1.00 18.29 O \nATOM 1552 CB HIS B 63 15.116 -5.410 20.859 1.00 22.46 C \nATOM 1553 CG HIS B 63 13.751 -5.776 20.554 1.00 25.19 C \nATOM 1554 ND1 HIS B 63 13.281 -7.248 21.117 1.00 24.68 N \nATOM 1555 CD2 HIS B 63 13.005 -5.716 19.310 1.00 20.46 C \nATOM 1556 CE1 HIS B 63 11.969 -7.447 20.274 1.00 21.48 C \nATOM 1557 NE2 HIS B 63 11.891 -6.627 19.400 1.00 20.00 N \nATOM 1558 N GLY B 64 17.369 -5.912 18.807 1.00 15.81 N \nATOM 1559 CA GLY B 64 17.753 -6.266 17.372 1.00 16.57 C \nATOM 1560 C GLY B 64 18.356 -7.523 17.041 1.00 14.05 C \nATOM 1561 O GLY B 64 18.321 -8.353 16.306 1.00 17.38 O \nATOM 1562 N LYS B 65 19.222 -7.845 18.080 1.00 15.77 N \nATOM 1563 CA LYS B 65 19.749 -9.096 18.187 1.00 17.79 C \nATOM 1564 C LYS B 65 18.945 -10.321 18.319 1.00 18.32 C \nATOM 1565 O LYS B 65 19.205 -11.332 17.796 1.00 19.33 O \nATOM 1566 CB LYS B 65 21.117 -9.195 19.352 1.00 34.65 C \nATOM 1567 CG LYS B 65 20.823 -9.337 19.828 1.00 64.04 C \nATOM 1568 CD LYS B 65 22.866 -9.404 21.254 1.00 58.77 C \nATOM 1569 CE LYS B 65 21.591 -11.376 21.213 1.00 64.47 C \nATOM 1570 NZ LYS B 65 22.762 -11.190 23.512 1.00 67.19 N \nATOM 1571 N LYS B 66 17.979 -10.126 19.094 1.00 17.45 N \nATOM 1572 CA LYS B 66 17.297 -11.071 19.293 1.00 20.10 C \nATOM 1573 C LYS B 66 16.171 -11.403 18.033 1.00 21.06 C \nATOM 1574 O LYS B 66 15.915 -12.596 17.725 1.00 17.84 O \nATOM 1575 CB LYS B 66 16.183 -10.827 20.504 1.00 22.19 C \nATOM 1576 CG LYS B 66 15.115 -11.668 20.860 1.00 40.97 C \nATOM 1577 CD LYS B 66 14.348 -11.289 22.165 1.00 49.22 C \nATOM 1578 CE LYS B 66 14.883 -13.426 23.031 1.00 72.58 C \nATOM 1579 NZ LYS B 66 13.505 -13.329 24.195 1.00 70.66 N \nATOM 1580 N VAL B 67 15.722 -10.213 17.591 1.00 16.93 N \nATOM 1581 CA VAL B 67 14.967 -10.430 16.204 1.00 19.22 C \nATOM 1582 C VAL B 67 15.793 -10.926 15.110 1.00 11.08 C \nATOM 1583 O VAL B 67 15.419 -12.032 14.481 1.00 14.57 O \nATOM 1584 CB VAL B 67 14.239 -9.056 15.913 1.00 21.56 C \nATOM 1585 CG1 VAL B 67 13.929 -8.835 14.427 1.00 18.58 C \nATOM 1586 CG2 VAL B 67 13.400 -8.550 17.010 1.00 21.34 C \nATOM 1587 N LEU B 68 16.954 -10.461 14.916 1.00 11.62 N \nATOM 1588 CA LEU B 68 17.765 -11.045 13.835 1.00 15.23 C \nATOM 1589 C LEU B 68 18.198 -12.546 14.030 1.00 13.22 C \nATOM 1590 O LEU B 68 18.576 -13.320 13.014 1.00 14.49 O \nATOM 1591 CB LEU B 68 18.788 -10.157 13.424 1.00 22.80 C \nATOM 1592 CG LEU B 68 18.947 -9.620 11.990 1.00 26.57 C \nATOM 1593 CD1 LEU B 68 20.192 -10.323 11.868 1.00 62.38 C \nATOM 1594 CD2 LEU B 68 17.922 -9.301 11.306 1.00 35.30 C \nATOM 1595 N GLY B 69 18.512 -12.954 15.230 1.00 14.77 N \nATOM 1596 CA GLY B 69 18.843 -14.169 15.499 1.00 20.29 C \nATOM 1597 C GLY B 69 17.847 -15.440 15.178 1.00 17.59 C \nATOM 1598 O GLY B 69 17.982 -16.324 14.534 1.00 19.02 O \nATOM 1599 N ALA B 70 16.471 -14.870 15.541 1.00 19.76 N \nATOM 1600 CA ALA B 70 15.432 -15.582 15.055 1.00 20.35 C \nATOM 1601 C ALA B 70 15.296 -15.691 13.506 1.00 16.36 C \nATOM 1602 O ALA B 70 14.996 -16.706 12.805 1.00 18.12 O \nATOM 1603 CB ALA B 70 14.137 -15.174 15.556 1.00 18.92 C \nATOM 1604 N PHE B 71 15.441 -14.520 12.868 1.00 14.47 N \nATOM 1605 CA PHE B 71 15.473 -14.523 11.393 1.00 18.37 C \nATOM 1606 C PHE B 71 16.681 -15.484 10.885 1.00 23.80 C \nATOM 1607 O PHE B 71 16.324 -16.238 10.064 1.00 20.23 O \nATOM 1608 CB PHE B 71 15.760 -13.050 11.104 1.00 13.73 C \nATOM 1609 CG PHE B 71 15.796 -12.885 9.606 1.00 18.08 C \nATOM 1610 CD1 PHE B 71 14.729 -12.558 8.930 1.00 25.10 C \nATOM 1611 CD2 PHE B 71 17.072 -12.967 8.830 1.00 17.17 C \nATOM 1612 CE1 PHE B 71 14.623 -12.282 7.460 1.00 19.10 C \nATOM 1613 CE2 PHE B 71 16.901 -12.741 7.550 1.00 22.20 C \nATOM 1614 CZ PHE B 71 15.701 -12.364 6.812 1.00 12.94 C \nATOM 1615 N SER B 72 17.595 -15.502 11.393 1.00 20.10 N \nATOM 1616 CA SER B 72 18.969 -16.288 11.125 1.00 20.52 C \nATOM 1617 C SER B 72 18.446 -17.702 11.027 1.00 24.58 C \nATOM 1618 O SER B 72 18.709 -18.593 10.064 1.00 22.06 O \nATOM 1619 CB SER B 72 20.232 -15.732 11.864 1.00 15.28 C \nATOM 1620 OG SER B 72 21.400 -16.267 11.544 1.00 25.10 O \nATOM 1621 N ASP B 73 17.933 -17.999 12.102 1.00 27.59 N \nATOM 1622 CA ASP B 73 17.456 -19.508 12.282 1.00 37.45 C \nATOM 1623 C ASP B 73 16.631 -19.746 11.447 1.00 25.08 C \nATOM 1624 O ASP B 73 16.306 -20.962 10.848 1.00 31.64 O \nATOM 1625 CB ASP B 73 17.022 -19.613 13.914 1.00 36.32 C \nATOM 1626 CG ASP B 73 18.407 -19.595 14.926 1.00 45.09 C \nATOM 1627 OD1 ASP B 73 19.800 -19.407 14.506 1.00 37.33 O \nATOM 1628 OD2 ASP B 73 18.096 -19.496 15.880 1.00 52.94 O \nATOM 1629 N GLY B 74 15.535 -19.019 10.954 1.00 21.04 N \nATOM 1630 CA GLY B 74 14.735 -19.149 9.973 1.00 15.14 C \nATOM 1631 C GLY B 74 14.988 -19.490 8.722 1.00 22.81 C \nATOM 1632 O GLY B 74 14.637 -20.071 7.621 1.00 25.94 O \nATOM 1633 N LEU B 75 16.509 -18.919 8.215 1.00 20.94 N \nATOM 1634 CA LEU B 75 17.037 -19.090 6.965 1.00 15.84 C \nATOM 1635 C LEU B 75 17.465 -20.570 6.842 1.00 26.11 C \nATOM 1636 O LEU B 75 17.646 -20.979 5.741 1.00 28.14 O \nATOM 1637 CB LEU B 75 18.377 -18.389 6.691 1.00 21.09 C \nATOM 1638 CG LEU B 75 18.160 -17.146 6.885 1.00 27.76 C \nATOM 1639 CD1 LEU B 75 19.415 -16.065 6.621 1.00 33.03 C \nATOM 1640 CD2 LEU B 75 17.192 -16.405 5.891 1.00 30.01 C \nATOM 1641 N ALA B 76 17.528 -21.312 7.923 1.00 21.21 N \nATOM 1642 CA ALA B 76 17.717 -22.609 7.710 1.00 22.79 C \nATOM 1643 C ALA B 76 16.647 -23.681 7.464 1.00 40.88 C \nATOM 1644 O ALA B 76 16.656 -24.527 7.123 1.00 38.44 O \nATOM 1645 CB ALA B 76 18.164 -23.328 9.061 1.00 29.05 C \nATOM 1646 N HIS B 77 15.219 -22.886 7.385 1.00 23.87 N \nATOM 1647 CA HIS B 77 13.929 -23.700 7.284 1.00 21.57 C \nATOM 1648 C HIS B 77 13.284 -22.870 6.150 1.00 18.37 C \nATOM 1649 O HIS B 77 12.059 -22.798 6.220 1.00 23.13 O \nATOM 1650 CB HIS B 77 13.250 -23.395 8.460 1.00 29.02 C \nATOM 1651 CG HIS B 77 14.079 -24.146 9.683 1.00 36.16 C \nATOM 1652 ND1 HIS B 77 14.936 -23.842 10.757 1.00 45.10 N \nATOM 1653 CD2 HIS B 77 14.095 -25.953 9.360 1.00 41.12 C \nATOM 1654 CE1 HIS B 77 15.178 -24.891 11.130 1.00 37.52 C \nATOM 1655 NE2 HIS B 77 14.852 -25.983 10.561 1.00 42.04 N \nATOM 1656 N LEU B 78 13.874 -22.553 5.099 1.00 22.31 N \nATOM 1657 CA LEU B 78 13.302 -21.614 4.148 1.00 20.28 C \nATOM 1658 C LEU B 78 12.283 -22.522 3.216 1.00 31.20 C \nATOM 1659 O LEU B 78 11.288 -21.899 3.087 1.00 34.80 O \nATOM 1660 CB LEU B 78 14.257 -21.383 2.881 1.00 19.92 C \nATOM 1661 CG LEU B 78 14.986 -19.978 3.420 1.00 39.49 C \nATOM 1662 CD1 LEU B 78 16.407 -19.926 2.680 1.00 34.16 C \nATOM 1663 CD2 LEU B 78 14.406 -18.731 3.892 1.00 31.09 C \nATOM 1664 N ASP B 79 12.097 -23.916 3.393 1.00 31.59 N \nATOM 1665 CA ASP B 79 11.104 -24.882 2.602 1.00 37.85 C \nATOM 1666 C ASP B 79 9.843 -24.653 3.569 1.00 38.72 C \nATOM 1667 O ASP B 79 9.096 -25.342 3.631 1.00 37.62 O \nATOM 1668 CB ASP B 79 11.737 -26.234 3.104 1.00 48.10 C \nATOM 1669 CG ASP B 79 12.662 -26.319 2.384 1.00 61.60 C \nATOM 1670 OD1 ASP B 79 13.286 -27.317 2.464 1.00 57.05 O \nATOM 1671 OD2 ASP B 79 12.655 -25.818 0.790 1.00 50.26 O \nATOM 1672 N ASN B 80 10.028 -24.212 4.945 1.00 35.73 N \nATOM 1673 CA ASN B 80 8.836 -24.555 6.146 1.00 42.30 C \nATOM 1674 C ASN B 80 9.062 -22.961 6.944 1.00 30.43 C \nATOM 1675 O ASN B 80 8.998 -23.185 7.997 1.00 27.17 O \nATOM 1676 CB ASN B 80 9.098 -25.723 6.800 1.00 45.64 C \nATOM 1677 CG ASN B 80 7.793 -26.259 7.837 1.00 49.79 C \nATOM 1678 OD1 ASN B 80 6.751 -25.228 7.493 1.00 49.18 O \nATOM 1679 ND2 ASN B 80 8.556 -26.466 8.946 1.00 48.18 N \nATOM 1680 N LEU B 81 8.851 -21.845 6.271 1.00 31.23 N \nATOM 1681 CA LEU B 81 8.683 -20.637 7.429 1.00 24.59 C \nATOM 1682 C LEU B 81 7.679 -20.724 8.281 1.00 25.32 C \nATOM 1683 O LEU B 81 7.523 -20.208 9.309 1.00 23.54 O \nATOM 1684 CB LEU B 81 8.987 -19.631 6.449 1.00 29.09 C \nATOM 1685 CG LEU B 81 10.160 -19.226 5.665 1.00 21.46 C \nATOM 1686 CD1 LEU B 81 10.084 -18.185 4.643 1.00 28.62 C \nATOM 1687 CD2 LEU B 81 11.341 -18.875 6.546 1.00 30.82 C \nATOM 1688 N LYS B 82 6.283 -21.136 7.490 1.00 26.15 N \nATOM 1689 CA LYS B 82 5.156 -20.862 8.452 1.00 24.25 C \nATOM 1690 C LYS B 82 5.202 -21.643 9.461 1.00 23.08 C \nATOM 1691 O LYS B 82 4.869 -21.389 10.597 1.00 24.88 O \nATOM 1692 CB LYS B 82 4.142 -21.433 7.392 1.00 40.41 C \nATOM 1693 CG LYS B 82 3.479 -20.229 6.738 1.00 39.73 C \nATOM 1694 CD LYS B 82 2.160 -20.747 5.755 1.00 66.91 C \nATOM 1695 CE LYS B 82 1.685 -20.767 6.266 1.00 59.33 C \nATOM 1696 NZ LYS B 82 -0.023 -22.087 5.346 1.00 80.12 N \nATOM 1697 N GLY B 83 5.725 -22.942 9.358 1.00 26.18 N \nATOM 1698 CA GLY B 83 5.798 -23.724 10.746 1.00 41.64 C \nATOM 1699 C GLY B 83 6.819 -23.249 11.591 1.00 31.59 C \nATOM 1700 O GLY B 83 6.621 -23.464 12.858 1.00 36.40 O \nATOM 1701 N THR B 84 7.985 -22.864 11.019 1.00 26.72 N \nATOM 1702 CA THR B 84 9.150 -22.242 11.744 1.00 25.47 C \nATOM 1703 C THR B 84 8.609 -21.278 12.796 1.00 33.72 C \nATOM 1704 O THR B 84 8.964 -20.907 13.790 1.00 27.43 O \nATOM 1705 CB THR B 84 10.394 -21.742 11.042 1.00 25.58 C \nATOM 1706 OG1 THR B 84 10.806 -23.108 10.337 1.00 39.04 O \nATOM 1707 CG2 THR B 84 11.362 -21.482 11.789 1.00 30.76 C \nATOM 1708 N PHE B 85 7.740 -20.301 12.125 1.00 23.61 N \nATOM 1709 CA PHE B 85 7.236 -18.963 12.749 1.00 21.59 C \nATOM 1710 C PHE B 85 5.980 -19.056 13.414 1.00 28.51 C \nATOM 1711 O PHE B 85 5.496 -18.006 13.809 1.00 18.85 O \nATOM 1712 CB PHE B 85 7.575 -17.733 11.855 1.00 18.34 C \nATOM 1713 CG PHE B 85 8.914 -17.486 11.587 1.00 13.87 C \nATOM 1714 CD1 PHE B 85 9.583 -17.701 10.358 1.00 16.61 C \nATOM 1715 CD2 PHE B 85 9.616 -17.039 12.693 1.00 18.32 C \nATOM 1716 CE1 PHE B 85 11.009 -17.444 10.305 1.00 27.99 C \nATOM 1717 CE2 PHE B 85 11.013 -16.752 12.253 1.00 21.68 C \nATOM 1718 CZ PHE B 85 11.837 -16.973 11.161 1.00 21.59 C \nATOM 1719 N ALA B 86 5.328 -20.141 13.373 1.00 22.16 N \nATOM 1720 CA ALA B 86 3.899 -20.242 13.948 1.00 23.14 C \nATOM 1721 C ALA B 86 3.715 -19.788 15.246 1.00 20.99 C \nATOM 1722 O ALA B 86 2.881 -18.975 15.595 1.00 20.07 O \nATOM 1723 CB ALA B 86 3.272 -21.660 13.783 1.00 23.69 C \nATOM 1724 N THR B 87 4.501 -20.280 16.157 1.00 14.82 N \nATOM 1725 CA THR B 87 4.271 -19.764 17.443 1.00 18.61 C \nATOM 1726 C THR B 87 4.737 -18.271 17.729 1.00 25.42 C \nATOM 1727 O THR B 87 4.013 -17.569 18.383 1.00 23.63 O \nATOM 1728 CB THR B 87 5.631 -20.439 18.664 1.00 36.27 C \nATOM 1729 OG1 THR B 87 5.010 -21.597 18.659 1.00 56.82 O \nATOM 1730 CG2 THR B 87 4.455 -20.311 20.305 1.00 60.80 C \nATOM 1731 N LEU B 88 5.836 -17.770 16.978 1.00 19.44 N \nATOM 1732 CA LEU B 88 5.984 -16.362 17.087 1.00 17.97 C \nATOM 1733 C LEU B 88 4.882 -15.510 16.526 1.00 11.34 C \nATOM 1734 O LEU B 88 4.682 -14.416 16.964 1.00 17.71 O \nATOM 1735 CB LEU B 88 7.361 -16.058 16.476 1.00 20.20 C \nATOM 1736 CG LEU B 88 8.654 -16.553 17.229 1.00 27.17 C \nATOM 1737 CD1 LEU B 88 9.614 -15.962 16.454 1.00 32.32 C \nATOM 1738 CD2 LEU B 88 8.631 -15.491 18.343 1.00 27.72 C \nATOM 1739 N SER B 89 4.254 -16.087 15.451 1.00 12.58 N \nATOM 1740 CA SER B 89 3.084 -15.313 14.877 1.00 15.21 C \nATOM 1741 C SER B 89 1.999 -14.995 15.898 1.00 14.13 C \nATOM 1742 O SER B 89 1.472 -13.894 16.189 1.00 14.29 O \nATOM 1743 CB SER B 89 2.771 -16.248 13.670 1.00 18.34 C \nATOM 1744 OG SER B 89 1.531 -15.441 13.107 1.00 17.85 O \nATOM 1745 N GLU B 90 1.628 -16.201 16.484 1.00 14.25 N \nATOM 1746 CA GLU B 90 0.931 -16.070 17.617 1.00 20.50 C \nATOM 1747 C GLU B 90 0.876 -15.142 18.820 1.00 13.47 C \nATOM 1748 O GLU B 90 0.179 -14.243 19.122 1.00 16.05 O \nATOM 1749 CB GLU B 90 0.387 -17.706 18.270 1.00 21.76 C \nATOM 1750 CG GLU B 90 0.049 -18.266 17.145 1.00 48.13 C \nATOM 1751 CD GLU B 90 -0.726 -20.095 17.710 1.00 78.64 C \nATOM 1752 OE1 GLU B 90 -1.132 -19.837 18.495 1.00 55.55 O \nATOM 1753 OE2 GLU B 90 0.235 -20.950 17.492 1.00 74.37 O \nATOM 1754 N LEU B 91 2.312 -15.215 19.185 1.00 13.36 N \nATOM 1755 CA LEU B 91 2.718 -14.253 20.128 1.00 14.20 C \nATOM 1756 C LEU B 91 2.527 -12.831 19.767 1.00 8.80 C \nATOM 1757 O LEU B 91 2.160 -11.906 20.481 1.00 10.74 O \nATOM 1758 CB LEU B 91 4.110 -14.807 20.432 1.00 12.00 C \nATOM 1759 CG LEU B 91 4.669 -13.801 21.348 1.00 18.50 C \nATOM 1760 CD1 LEU B 91 4.127 -14.212 22.834 1.00 20.79 C \nATOM 1761 CD2 LEU B 91 5.943 -13.652 21.455 1.00 37.40 C \nATOM 1762 N HIS B 92 3.059 -12.662 18.493 1.00 10.78 N \nATOM 1763 CA HIS B 92 3.032 -11.268 18.253 1.00 11.85 C \nATOM 1764 C HIS B 92 1.536 -10.600 17.895 1.00 11.06 C \nATOM 1765 O HIS B 92 1.291 -9.431 18.158 1.00 13.45 O \nATOM 1766 CB HIS B 92 3.754 -11.078 16.807 1.00 9.95 C \nATOM 1767 CG HIS B 92 5.289 -10.900 17.051 1.00 15.50 C \nATOM 1768 ND1 HIS B 92 6.099 -12.172 17.134 1.00 15.27 N \nATOM 1769 CD2 HIS B 92 6.215 -9.905 16.994 1.00 23.76 C \nATOM 1770 CE1 HIS B 92 7.432 -11.572 17.375 1.00 16.99 C \nATOM 1771 NE2 HIS B 92 7.367 -10.337 17.129 1.00 14.76 N \nATOM 1772 N CYS B 93 0.636 -11.512 17.534 1.00 14.83 N \nATOM 1773 CA CYS B 93 -0.706 -11.057 17.499 1.00 12.23 C \nATOM 1774 C CYS B 93 -1.360 -10.953 18.986 1.00 10.49 C \nATOM 1775 O CYS B 93 -1.843 -9.987 19.222 1.00 18.01 O \nATOM 1776 CB CYS B 93 -1.330 -12.054 16.605 1.00 15.43 C \nATOM 1777 SG CYS B 93 -3.259 -11.741 16.494 1.00 18.37 S \nATOM 1778 N ASP B 94 -1.338 -12.094 19.598 1.00 13.11 N \nATOM 1779 CA ASP B 94 -2.308 -12.076 20.721 1.00 15.32 C \nATOM 1780 C ASP B 94 -1.586 -11.449 21.803 1.00 25.71 C \nATOM 1781 O ASP B 94 -2.319 -10.827 22.800 1.00 21.65 O \nATOM 1782 CB ASP B 94 -2.522 -13.477 21.183 1.00 21.65 C \nATOM 1783 CG ASP B 94 -3.443 -14.553 20.246 1.00 42.42 C \nATOM 1784 OD1 ASP B 94 -3.967 -13.792 19.626 1.00 30.02 O \nATOM 1785 OD2 ASP B 94 -3.094 -15.441 20.443 1.00 43.30 O \nATOM 1786 N LYS B 95 -0.348 -11.361 22.144 1.00 18.55 N \nATOM 1787 CA LYS B 95 0.080 -10.591 23.184 1.00 19.10 C \nATOM 1788 C LYS B 95 0.803 -9.499 23.130 1.00 19.57 C \nATOM 1789 O LYS B 95 0.736 -8.565 23.699 1.00 21.87 O \nATOM 1790 CB LYS B 95 1.151 -11.737 23.890 1.00 25.95 C \nATOM 1791 CG LYS B 95 0.477 -13.054 24.377 1.00 24.86 C \nATOM 1792 CD LYS B 95 -0.659 -12.473 25.407 1.00 36.14 C \nATOM 1793 CE LYS B 95 -1.063 -13.745 26.122 1.00 47.76 C \nATOM 1794 NZ LYS B 95 -2.126 -13.501 26.952 1.00 55.91 N \nATOM 1795 N LEU B 96 1.669 -9.358 21.897 1.00 12.40 N \nATOM 1796 CA LEU B 96 2.264 -8.159 21.581 1.00 11.86 C \nATOM 1797 C LEU B 96 1.626 -7.005 20.824 1.00 15.10 C \nATOM 1798 O LEU B 96 2.002 -5.926 20.849 1.00 17.50 O \nATOM 1799 CB LEU B 96 3.645 -8.491 21.134 1.00 14.08 C \nATOM 1800 CG LEU B 96 4.528 -9.722 21.739 1.00 12.34 C \nATOM 1801 CD1 LEU B 96 5.778 -9.939 20.848 1.00 13.78 C \nATOM 1802 CD2 LEU B 96 4.863 -8.876 23.113 1.00 22.81 C \nATOM 1803 N HIS B 97 0.616 -7.508 20.069 1.00 15.44 N \nATOM 1804 CA HIS B 97 -0.223 -6.510 19.374 1.00 18.15 C \nATOM 1805 C HIS B 97 0.581 -5.736 18.319 1.00 12.24 C \nATOM 1806 O HIS B 97 0.337 -4.532 18.056 1.00 15.82 O \nATOM 1807 CB HIS B 97 -1.053 -5.508 20.203 1.00 17.74 C \nATOM 1808 CG HIS B 97 -1.716 -6.273 21.483 1.00 16.77 C \nATOM 1809 ND1 HIS B 97 -2.602 -7.310 21.250 1.00 19.56 N \nATOM 1810 CD2 HIS B 97 -1.189 -6.197 22.703 1.00 23.33 C \nATOM 1811 CE1 HIS B 97 -2.759 -7.812 22.476 1.00 19.82 C \nATOM 1812 NE2 HIS B 97 -2.056 -7.104 23.341 1.00 20.39 N \nATOM 1813 N VAL B 98 1.359 -6.524 17.506 1.00 13.81 N \nATOM 1814 CA VAL B 98 2.284 -5.763 16.567 1.00 9.22 C \nATOM 1815 C VAL B 98 1.443 -5.905 15.109 1.00 9.86 C \nATOM 1816 O VAL B 98 1.420 -7.012 14.615 1.00 12.90 O \nATOM 1817 CB VAL B 98 3.592 -6.460 16.393 1.00 9.87 C \nATOM 1818 CG1 VAL B 98 4.438 -5.824 15.405 1.00 14.91 C \nATOM 1819 CG2 VAL B 98 4.444 -6.258 17.798 1.00 11.36 C \nATOM 1820 N ASP B 99 1.147 -4.763 14.513 1.00 11.46 N \nATOM 1821 CA ASP B 99 0.360 -4.723 13.272 1.00 9.02 C \nATOM 1822 C ASP B 99 1.555 -5.328 12.375 1.00 15.41 C \nATOM 1823 O ASP B 99 2.744 -4.931 12.235 1.00 10.63 O \nATOM 1824 CB ASP B 99 0.336 -3.327 12.907 1.00 9.79 C \nATOM 1825 CG ASP B 99 -0.231 -3.002 11.431 1.00 10.69 C \nATOM 1826 OD1 ASP B 99 -0.535 -1.748 11.309 1.00 15.04 O \nATOM 1827 OD2 ASP B 99 -0.299 -4.052 10.734 1.00 11.07 O \nATOM 1828 N PRO B 100 1.274 -6.350 11.556 1.00 10.46 N \nATOM 1829 CA PRO B 100 2.264 -7.099 10.669 1.00 11.87 C \nATOM 1830 C PRO B 100 2.744 -6.170 9.522 1.00 13.04 C \nATOM 1831 O PRO B 100 3.883 -6.627 8.995 1.00 13.79 O \nATOM 1832 CB PRO B 100 1.545 -8.233 10.081 1.00 17.03 C \nATOM 1833 CG PRO B 100 0.234 -8.243 10.793 1.00 17.33 C \nATOM 1834 CD PRO B 100 -0.030 -7.028 11.592 1.00 9.97 C \nATOM 1835 N GLU B 101 2.300 -4.973 9.393 1.00 9.66 N \nATOM 1836 CA GLU B 101 2.927 -3.983 8.469 1.00 11.29 C \nATOM 1837 C GLU B 101 4.322 -3.633 8.825 1.00 17.59 C \nATOM 1838 O GLU B 101 5.293 -3.640 8.196 1.00 16.98 O \nATOM 1839 CB GLU B 101 2.178 -2.819 8.156 1.00 18.71 C \nATOM 1840 CG GLU B 101 2.755 -1.760 7.270 1.00 30.25 C \nATOM 1841 CD GLU B 101 2.569 -2.612 5.445 1.00 26.27 C \nATOM 1842 OE1 GLU B 101 1.725 -3.411 5.564 1.00 25.29 O \nATOM 1843 OE2 GLU B 101 3.441 -1.765 5.293 1.00 34.30 O \nATOM 1844 N ASN B 102 4.601 -3.752 10.314 1.00 12.60 N \nATOM 1845 CA ASN B 102 5.969 -3.548 10.721 1.00 9.48 C \nATOM 1846 C ASN B 102 6.861 -4.572 10.309 1.00 8.44 C \nATOM 1847 O ASN B 102 8.118 -4.224 10.106 1.00 13.92 O \nATOM 1848 CB ASN B 102 5.901 -3.665 12.265 1.00 18.27 C \nATOM 1849 CG ASN B 102 5.284 -2.285 12.825 1.00 26.18 C \nATOM 1850 OD1 ASN B 102 5.641 -1.422 12.815 1.00 20.87 O \nATOM 1851 ND2 ASN B 102 4.003 -2.618 13.502 1.00 25.76 N \nATOM 1852 N PHE B 103 6.584 -5.846 10.057 1.00 11.66 N \nATOM 1853 CA PHE B 103 7.332 -6.920 9.605 1.00 11.79 C \nATOM 1854 C PHE B 103 7.931 -6.435 8.177 1.00 19.35 C \nATOM 1855 O PHE B 103 8.997 -6.751 7.762 1.00 16.06 O \nATOM 1856 CB PHE B 103 6.816 -8.253 9.574 1.00 12.75 C \nATOM 1857 CG PHE B 103 6.173 -8.727 10.951 1.00 17.48 C \nATOM 1858 CD1 PHE B 103 6.884 -8.372 12.079 1.00 13.65 C \nATOM 1859 CD2 PHE B 103 5.035 -9.335 10.925 1.00 13.36 C \nATOM 1860 CE1 PHE B 103 6.240 -8.652 13.315 1.00 14.94 C \nATOM 1861 CE2 PHE B 103 4.498 -9.665 12.273 1.00 14.24 C \nATOM 1862 CZ PHE B 103 5.298 -9.364 13.368 1.00 19.61 C \nATOM 1863 N ARG B 104 6.970 -5.873 7.380 1.00 13.60 N \nATOM 1864 CA ARG B 104 7.430 -5.624 6.005 1.00 17.00 C \nATOM 1865 C ARG B 104 8.326 -4.499 5.935 1.00 13.66 C \nATOM 1866 O ARG B 104 9.337 -4.368 5.141 1.00 13.41 O \nATOM 1867 CB ARG B 104 6.018 -5.177 5.223 1.00 18.62 C \nATOM 1868 CG ARG B 104 5.137 -6.280 4.965 1.00 31.60 C \nATOM 1869 CD ARG B 104 3.494 -6.093 4.370 1.00 44.99 C \nATOM 1870 NE ARG B 104 2.810 -7.429 5.065 1.00 53.69 N \nATOM 1871 CZ ARG B 104 1.600 -6.829 3.420 1.00 80.12 C \nATOM 1872 NH1 ARG B 104 0.761 -5.157 3.344 1.00 72.76 N \nATOM 1873 NH2 ARG B 104 1.186 -8.540 2.528 1.00 80.07 N \nATOM 1874 N LEU B 105 8.064 -3.438 6.831 1.00 12.29 N \nATOM 1875 CA LEU B 105 8.899 -2.275 6.982 1.00 11.07 C \nATOM 1876 C LEU B 105 10.327 -2.808 7.482 1.00 13.91 C \nATOM 1877 O LEU B 105 11.317 -2.347 6.887 1.00 14.94 O \nATOM 1878 CB LEU B 105 8.443 -1.409 8.005 1.00 12.50 C \nATOM 1879 CG LEU B 105 7.121 -0.514 7.549 1.00 17.21 C \nATOM 1880 CD1 LEU B 105 6.747 0.236 8.813 1.00 19.52 C \nATOM 1881 CD2 LEU B 105 7.420 0.384 6.353 1.00 25.82 C \nATOM 1882 N LEU B 106 10.302 -3.738 8.415 1.00 16.16 N \nATOM 1883 CA LEU B 106 11.679 -4.227 8.855 1.00 11.19 C \nATOM 1884 C LEU B 106 12.325 -4.914 7.713 1.00 11.49 C \nATOM 1885 O LEU B 106 13.544 -4.734 7.492 1.00 14.59 O \nATOM 1886 CB LEU B 106 11.615 -5.043 10.074 1.00 9.57 C \nATOM 1887 CG LEU B 106 12.904 -5.567 10.740 1.00 14.52 C \nATOM 1888 CD1 LEU B 106 13.738 -4.483 11.015 1.00 20.21 C \nATOM 1889 CD2 LEU B 106 12.609 -6.504 11.567 1.00 25.23 C \nATOM 1890 N GLY B 107 11.728 -5.699 6.854 1.00 8.80 N \nATOM 1891 CA GLY B 107 12.297 -6.476 5.851 1.00 11.35 C \nATOM 1892 C GLY B 107 12.781 -5.426 4.844 1.00 11.83 C \nATOM 1893 O GLY B 107 13.958 -5.700 4.332 1.00 14.42 O \nATOM 1894 N ASN B 108 12.187 -4.243 4.553 1.00 11.55 N \nATOM 1895 CA ASN B 108 12.802 -3.506 3.538 1.00 9.47 C \nATOM 1896 C ASN B 108 14.026 -2.647 4.184 1.00 9.85 C \nATOM 1897 O ASN B 108 14.983 -2.466 3.460 1.00 13.16 O \nATOM 1898 CB ASN B 108 11.824 -2.458 3.182 1.00 16.47 C \nATOM 1899 CG ASN B 108 10.727 -3.234 1.924 1.00 25.36 C \nATOM 1900 OD1 ASN B 108 11.335 -4.320 1.398 1.00 28.00 O \nATOM 1901 ND2 ASN B 108 10.036 -2.270 2.100 1.00 42.45 N \nATOM 1902 N VAL B 109 14.008 -2.327 5.491 1.00 11.97 N \nATOM 1903 CA VAL B 109 15.193 -1.717 6.001 1.00 8.99 C \nATOM 1904 C VAL B 109 16.259 -2.676 6.124 1.00 12.55 C \nATOM 1905 O VAL B 109 17.518 -2.304 5.902 1.00 13.71 O \nATOM 1906 CB VAL B 109 14.853 -1.250 7.488 1.00 15.07 C \nATOM 1907 CG1 VAL B 109 16.100 -0.810 8.069 1.00 19.91 C \nATOM 1908 CG2 VAL B 109 13.852 0.066 7.393 1.00 15.78 C \nATOM 1909 N LEU B 110 16.030 -4.023 6.388 1.00 9.97 N \nATOM 1910 CA LEU B 110 17.059 -5.101 6.357 1.00 9.78 C \nATOM 1911 C LEU B 110 17.764 -5.056 5.040 1.00 13.14 C \nATOM 1912 O LEU B 110 18.980 -5.187 4.895 1.00 11.97 O \nATOM 1913 CB LEU B 110 16.410 -6.369 6.847 1.00 11.11 C \nATOM 1914 CG LEU B 110 17.490 -7.596 6.862 1.00 18.59 C \nATOM 1915 CD1 LEU B 110 18.696 -7.290 7.723 1.00 24.07 C \nATOM 1916 CD2 LEU B 110 17.031 -8.897 7.193 1.00 21.67 C \nATOM 1917 N VAL B 111 17.015 -5.083 3.938 1.00 10.25 N \nATOM 1918 CA VAL B 111 17.517 -5.121 2.535 1.00 8.08 C \nATOM 1919 C VAL B 111 18.459 -3.959 2.465 1.00 10.10 C \nATOM 1920 O VAL B 111 19.605 -3.960 1.822 1.00 14.18 O \nATOM 1921 CB VAL B 111 16.320 -5.216 1.576 1.00 11.95 C \nATOM 1922 CG1 VAL B 111 16.949 -4.942 0.196 1.00 16.64 C \nATOM 1923 CG2 VAL B 111 15.888 -6.643 1.659 1.00 12.92 C \nATOM 1924 N CYS B 112 18.155 -2.685 2.811 1.00 10.01 N \nATOM 1925 CA CYS B 112 18.863 -1.400 2.699 1.00 9.19 C \nATOM 1926 C CYS B 112 20.143 -1.657 3.581 1.00 14.92 C \nATOM 1927 O CYS B 112 21.199 -1.284 3.015 1.00 13.93 O \nATOM 1928 CB CYS B 112 18.369 -0.230 3.207 1.00 15.04 C \nATOM 1929 SG CYS B 112 16.911 0.308 2.042 1.00 18.10 S \nATOM 1930 N VAL B 113 19.969 -2.202 4.651 1.00 9.52 N \nATOM 1931 CA VAL B 113 21.202 -2.512 5.398 1.00 11.92 C \nATOM 1932 C VAL B 113 22.035 -3.532 4.865 1.00 15.57 C \nATOM 1933 O VAL B 113 23.397 -3.138 4.862 1.00 13.38 O \nATOM 1934 CB VAL B 113 20.888 -2.948 6.932 1.00 12.70 C \nATOM 1935 CG1 VAL B 113 22.031 -3.383 7.663 1.00 17.23 C \nATOM 1936 CG2 VAL B 113 20.282 -1.893 7.694 1.00 17.43 C \nATOM 1937 N LEU B 114 21.768 -4.615 4.224 1.00 10.74 N \nATOM 1938 CA LEU B 114 22.632 -5.454 3.485 1.00 10.20 C \nATOM 1939 C LEU B 114 23.346 -4.641 2.455 1.00 10.87 C \nATOM 1940 O LEU B 114 24.522 -5.071 2.156 1.00 12.76 O \nATOM 1941 CB LEU B 114 21.856 -6.600 3.242 1.00 6.84 C \nATOM 1942 CG LEU B 114 21.362 -7.530 4.328 1.00 10.74 C \nATOM 1943 CD1 LEU B 114 20.435 -8.554 3.798 1.00 15.38 C \nATOM 1944 CD2 LEU B 114 22.500 -8.141 5.077 1.00 21.35 C \nATOM 1945 N ALA B 115 22.472 -3.897 1.677 1.00 9.28 N \nATOM 1946 CA ALA B 115 23.134 -3.206 0.546 1.00 9.22 C \nATOM 1947 C ALA B 115 24.284 -2.278 1.091 1.00 9.44 C \nATOM 1948 O ALA B 115 25.320 -2.142 0.446 1.00 12.10 O \nATOM 1949 CB ALA B 115 21.930 -2.539 -0.036 1.00 12.15 C \nATOM 1950 N HIS B 116 23.975 -1.612 2.171 1.00 13.11 N \nATOM 1951 CA HIS B 116 25.023 -0.593 2.641 1.00 12.81 C \nATOM 1952 C HIS B 116 26.176 -1.395 3.061 1.00 18.85 C \nATOM 1953 O HIS B 116 27.357 -0.986 2.878 1.00 16.05 O \nATOM 1954 CB HIS B 116 24.442 0.070 3.767 1.00 17.43 C \nATOM 1955 CG HIS B 116 25.164 1.158 4.279 1.00 27.80 C \nATOM 1956 ND1 HIS B 116 25.567 1.157 5.736 1.00 27.30 N \nATOM 1957 CD2 HIS B 116 25.793 2.195 3.793 1.00 25.62 C \nATOM 1958 CE1 HIS B 116 26.226 2.480 5.818 1.00 29.22 C \nATOM 1959 NE2 HIS B 116 26.570 2.986 4.660 1.00 26.05 N \nATOM 1960 N HIS B 117 26.066 -2.490 3.850 1.00 11.35 N \nATOM 1961 CA HIS B 117 27.064 -3.366 4.194 1.00 18.75 C \nATOM 1962 C HIS B 117 27.881 -3.985 3.242 1.00 20.53 C \nATOM 1963 O HIS B 117 29.104 -4.114 3.403 1.00 17.07 O \nATOM 1964 CB HIS B 117 26.621 -4.637 5.175 1.00 19.57 C \nATOM 1965 CG HIS B 117 27.096 -4.621 6.444 1.00 39.90 C \nATOM 1966 ND1 HIS B 117 26.039 -3.036 6.824 1.00 47.73 N \nATOM 1967 CD2 HIS B 117 28.146 -5.329 7.512 1.00 38.82 C \nATOM 1968 CE1 HIS B 117 26.295 -2.928 8.550 1.00 27.38 C \nATOM 1969 NE2 HIS B 117 26.763 -4.335 8.924 1.00 51.83 N \nATOM 1970 N PHE B 118 27.367 -4.628 2.104 1.00 13.44 N \nATOM 1971 CA PHE B 118 27.888 -5.419 1.096 1.00 13.47 C \nATOM 1972 C PHE B 118 28.280 -4.574 -0.126 1.00 14.52 C \nATOM 1973 O PHE B 118 29.082 -5.219 -0.874 1.00 15.85 O \nATOM 1974 CB PHE B 118 27.174 -6.618 0.947 1.00 14.99 C \nATOM 1975 CG PHE B 118 27.310 -7.470 1.980 1.00 22.65 C \nATOM 1976 CD1 PHE B 118 26.224 -7.666 2.855 1.00 28.61 C \nATOM 1977 CD2 PHE B 118 28.549 -8.159 2.601 1.00 34.26 C \nATOM 1978 CE1 PHE B 118 26.242 -8.675 3.981 1.00 29.50 C \nATOM 1979 CE2 PHE B 118 28.351 -9.080 3.277 1.00 36.60 C \nATOM 1980 CZ PHE B 118 27.627 -9.130 4.417 1.00 30.15 C \nATOM 1981 N GLY B 119 27.701 -3.412 -0.335 1.00 13.81 N \nATOM 1982 CA GLY B 119 28.107 -2.567 -1.533 1.00 14.28 C \nATOM 1983 C GLY B 119 27.814 -3.353 -2.686 1.00 17.07 C \nATOM 1984 O GLY B 119 26.808 -4.212 -2.888 1.00 16.48 O \nATOM 1985 N LYS B 120 28.740 -3.472 -3.465 1.00 19.17 N \nATOM 1986 CA LYS B 120 28.535 -4.059 -4.848 1.00 27.00 C \nATOM 1987 C LYS B 120 28.486 -5.640 -4.886 1.00 25.94 C \nATOM 1988 O LYS B 120 27.868 -6.039 -5.935 1.00 20.66 O \nATOM 1989 CB LYS B 120 29.863 -3.838 -5.852 1.00 31.85 C \nATOM 1990 CG LYS B 120 30.960 -4.510 -5.562 1.00 36.58 C \nATOM 1991 CD LYS B 120 32.161 -4.170 -6.625 1.00 49.76 C \nATOM 1992 CE LYS B 120 33.201 -5.292 -5.966 1.00 55.47 C \nATOM 1993 NZ LYS B 120 34.292 -5.686 -6.589 1.00 71.03 N \nATOM 1994 N GLU B 121 28.720 -6.302 -3.902 1.00 20.26 N \nATOM 1995 CA GLU B 121 28.393 -7.556 -3.778 1.00 15.17 C \nATOM 1996 C GLU B 121 26.786 -7.871 -3.622 1.00 13.63 C \nATOM 1997 O GLU B 121 26.362 -9.055 -3.923 1.00 17.16 O \nATOM 1998 CB GLU B 121 29.233 -8.318 -2.533 1.00 29.40 C \nATOM 1999 CG GLU B 121 29.541 -9.342 -2.700 1.00 50.25 C \nATOM 2000 CD GLU B 121 30.241 -9.882 -0.830 1.00 42.74 C \nATOM 2001 OE1 GLU B 121 29.786 -11.667 -1.141 1.00 47.83 O \nATOM 2002 OE2 GLU B 121 31.217 -9.425 -1.168 1.00 34.52 O \nATOM 2003 N PHE B 122 26.054 -6.831 -3.241 1.00 14.63 N \nATOM 2004 CA PHE B 122 24.581 -7.077 -3.075 1.00 15.34 C \nATOM 2005 C PHE B 122 24.015 -6.737 -4.532 1.00 13.61 C \nATOM 2006 O PHE B 122 23.478 -5.701 -4.760 1.00 14.29 O \nATOM 2007 CB PHE B 122 24.133 -6.005 -1.987 1.00 12.07 C \nATOM 2008 CG PHE B 122 22.750 -6.466 -1.525 1.00 11.02 C \nATOM 2009 CD1 PHE B 122 22.540 -7.652 -0.894 1.00 16.65 C \nATOM 2010 CD2 PHE B 122 21.790 -5.593 -1.747 1.00 10.83 C \nATOM 2011 CE1 PHE B 122 21.288 -8.069 -0.329 1.00 13.73 C \nATOM 2012 CE2 PHE B 122 20.427 -5.937 -1.325 1.00 12.97 C \nATOM 2013 CZ PHE B 122 20.322 -7.247 -0.672 1.00 16.05 C \nATOM 2014 N THR B 123 24.216 -7.664 -5.332 1.00 18.07 N \nATOM 2015 CA THR B 123 23.866 -7.444 -6.796 1.00 21.03 C \nATOM 2016 C THR B 123 22.176 -7.347 -6.888 1.00 27.18 C \nATOM 2017 O THR B 123 21.678 -7.911 -6.078 1.00 14.31 O \nATOM 2018 CB THR B 123 24.352 -8.535 -7.622 1.00 19.82 C \nATOM 2019 OG1 THR B 123 24.030 -9.746 -7.305 1.00 17.47 O \nATOM 2020 CG2 THR B 123 25.945 -8.568 -7.681 1.00 22.67 C \nATOM 2021 N PRO B 124 21.821 -7.033 -7.981 1.00 19.47 N \nATOM 2022 CA PRO B 124 20.309 -7.060 -8.306 1.00 20.19 C \nATOM 2023 C PRO B 124 19.874 -8.457 -8.199 1.00 20.69 C \nATOM 2024 O PRO B 124 18.738 -8.543 -7.455 1.00 13.34 O \nATOM 2025 CB PRO B 124 20.074 -6.480 -9.678 1.00 17.09 C \nATOM 2026 CG PRO B 124 21.308 -5.510 -9.842 1.00 18.87 C \nATOM 2027 CD PRO B 124 22.649 -6.190 -9.202 1.00 24.42 C \nATOM 2028 N PRO B 125 20.354 -9.489 -8.576 1.00 16.20 N \nATOM 2029 CA PRO B 125 19.952 -10.892 -8.433 1.00 16.84 C \nATOM 2030 C PRO B 125 19.925 -11.341 -6.992 1.00 14.92 C \nATOM 2031 O PRO B 125 18.950 -11.983 -6.530 1.00 16.05 O \nATOM 2032 CB PRO B 125 20.675 -11.924 -9.198 1.00 19.48 C \nATOM 2033 CG PRO B 125 21.240 -11.056 -10.143 1.00 21.56 C \nATOM 2034 CD PRO B 125 21.611 -9.723 -9.654 1.00 25.73 C \nATOM 2035 N VAL B 126 20.904 -10.923 -6.329 1.00 13.83 N \nATOM 2036 CA VAL B 126 20.919 -11.183 -4.904 1.00 19.80 C \nATOM 2037 C VAL B 126 20.061 -10.295 -4.143 1.00 14.89 C \nATOM 2038 O VAL B 126 19.229 -10.946 -3.203 1.00 13.92 O \nATOM 2039 CB VAL B 126 22.424 -10.769 -4.382 1.00 19.55 C \nATOM 2040 CG1 VAL B 126 22.408 -11.156 -2.912 1.00 21.55 C \nATOM 2041 CG2 VAL B 126 23.366 -11.841 -4.809 1.00 27.82 C \nATOM 2042 N GLN B 127 19.711 -9.155 -4.321 1.00 13.64 N \nATOM 2043 CA GLN B 127 18.607 -8.382 -3.880 1.00 9.72 C \nATOM 2044 C GLN B 127 17.397 -9.130 -3.899 1.00 16.14 C \nATOM 2045 O GLN B 127 16.431 -9.272 -3.189 1.00 12.24 O \nATOM 2046 CB GLN B 127 18.574 -6.951 -4.292 1.00 13.15 C \nATOM 2047 CG GLN B 127 17.258 -6.340 -3.818 1.00 13.42 C \nATOM 2048 CD GLN B 127 17.180 -5.056 -4.465 1.00 16.28 C \nATOM 2049 OE1 GLN B 127 17.979 -4.488 -5.247 1.00 16.20 O \nATOM 2050 NE2 GLN B 127 16.107 -4.400 -4.118 1.00 19.47 N \nATOM 2051 N ALA B 128 17.014 -9.478 -5.230 1.00 15.15 N \nATOM 2052 CA ALA B 128 15.847 -10.225 -5.543 1.00 15.02 C \nATOM 2053 C ALA B 128 15.496 -11.450 -4.737 1.00 11.97 C \nATOM 2054 O ALA B 128 14.413 -11.642 -4.228 1.00 16.35 O \nATOM 2055 CB ALA B 128 15.759 -10.403 -7.092 1.00 17.08 C \nATOM 2056 N ALA B 129 16.462 -12.287 -4.461 1.00 13.66 N \nATOM 2057 CA ALA B 129 16.408 -13.427 -3.647 1.00 13.76 C \nATOM 2058 C ALA B 129 16.208 -12.966 -2.160 1.00 10.22 C \nATOM 2059 O ALA B 129 15.192 -13.627 -1.584 1.00 10.46 O \nATOM 2060 CB ALA B 129 17.632 -14.165 -3.702 1.00 13.23 C \nATOM 2061 N TYR B 130 16.867 -11.953 -1.693 1.00 10.66 N \nATOM 2062 CA TYR B 130 16.462 -11.629 -0.331 1.00 13.05 C \nATOM 2063 C TYR B 130 15.102 -10.929 -0.163 1.00 11.70 C \nATOM 2064 O TYR B 130 14.473 -11.012 0.813 1.00 11.83 O \nATOM 2065 CB TYR B 130 17.543 -10.575 0.161 1.00 11.97 C \nATOM 2066 CG TYR B 130 18.623 -11.287 0.924 1.00 13.90 C \nATOM 2067 CD1 TYR B 130 18.650 -11.526 2.272 1.00 15.61 C \nATOM 2068 CD2 TYR B 130 19.782 -11.574 0.237 1.00 14.18 C \nATOM 2069 CE1 TYR B 130 19.630 -12.272 2.811 1.00 19.97 C \nATOM 2070 CE2 TYR B 130 20.865 -12.543 0.889 1.00 19.65 C \nATOM 2071 CZ TYR B 130 20.770 -12.571 2.260 1.00 22.28 C \nATOM 2072 OH TYR B 130 21.731 -13.339 2.902 1.00 21.52 O \nATOM 2073 N GLN B 131 14.606 -10.236 -1.202 1.00 12.03 N \nATOM 2074 CA GLN B 131 13.282 -9.830 -1.214 1.00 12.03 C \nATOM 2075 C GLN B 131 12.216 -10.851 -1.125 1.00 12.76 C \nATOM 2076 O GLN B 131 11.369 -10.664 -0.189 1.00 15.09 O \nATOM 2077 CB GLN B 131 12.944 -9.078 -2.464 1.00 14.85 C \nATOM 2078 CG GLN B 131 13.735 -7.716 -2.449 1.00 19.57 C \nATOM 2079 CD GLN B 131 13.251 -6.548 -1.638 1.00 22.82 C \nATOM 2080 OE1 GLN B 131 13.981 -5.553 -1.833 1.00 18.44 O \nATOM 2081 NE2 GLN B 131 12.251 -6.415 -0.990 1.00 16.43 N \nATOM 2082 N LYS B 132 12.503 -11.991 -1.746 1.00 12.50 N \nATOM 2083 CA LYS B 132 11.644 -13.098 -1.708 1.00 14.23 C \nATOM 2084 C LYS B 132 11.592 -13.603 -0.224 1.00 17.46 C \nATOM 2085 O LYS B 132 10.599 -13.851 0.497 1.00 14.87 O \nATOM 2086 CB LYS B 132 11.937 -14.147 -2.452 1.00 19.74 C \nATOM 2087 CG LYS B 132 11.561 -13.879 -3.966 1.00 26.28 C \nATOM 2088 CD LYS B 132 11.989 -15.031 -4.739 1.00 31.58 C \nATOM 2089 CE LYS B 132 11.660 -14.274 -6.180 1.00 32.98 C \nATOM 2090 NZ LYS B 132 12.119 -15.998 -6.779 1.00 37.48 N \nATOM 2091 N VAL B 133 12.856 -13.702 0.483 1.00 17.22 N \nATOM 2092 CA VAL B 133 13.038 -14.205 1.805 1.00 11.45 C \nATOM 2093 C VAL B 133 12.401 -13.319 2.840 1.00 11.90 C \nATOM 2094 O VAL B 133 11.556 -13.799 3.731 1.00 13.71 O \nATOM 2095 CB VAL B 133 14.459 -14.401 2.160 1.00 16.41 C \nATOM 2096 CG1 VAL B 133 14.632 -14.683 3.511 1.00 36.18 C \nATOM 2097 CG2 VAL B 133 15.014 -15.541 1.250 1.00 15.51 C \nATOM 2098 N VAL B 134 12.512 -11.981 2.749 1.00 13.21 N \nATOM 2099 CA VAL B 134 12.091 -11.081 3.574 1.00 12.26 C \nATOM 2100 C VAL B 134 10.632 -11.128 3.483 1.00 16.19 C \nATOM 2101 O VAL B 134 9.763 -10.888 4.517 1.00 17.40 O \nATOM 2102 CB VAL B 134 12.356 -9.643 3.780 1.00 11.96 C \nATOM 2103 CG1 VAL B 134 13.841 -9.777 4.082 1.00 18.38 C \nATOM 2104 CG2 VAL B 134 12.314 -8.873 2.475 1.00 14.78 C \nATOM 2105 N ALA B 135 9.938 -11.113 2.262 1.00 13.32 N \nATOM 2106 CA ALA B 135 8.505 -11.237 2.119 1.00 21.37 C \nATOM 2107 C ALA B 135 7.942 -12.494 2.777 1.00 17.09 C \nATOM 2108 O ALA B 135 6.829 -12.512 3.348 1.00 17.43 O \nATOM 2109 CB ALA B 135 8.135 -10.953 0.769 1.00 28.77 C \nATOM 2110 N GLY B 136 8.572 -13.635 2.636 1.00 18.26 N \nATOM 2111 CA GLY B 136 8.219 -15.058 3.189 1.00 19.82 C \nATOM 2112 C GLY B 136 8.146 -14.912 4.633 1.00 16.67 C \nATOM 2113 O GLY B 136 7.260 -15.405 5.231 1.00 15.34 O \nATOM 2114 N VAL B 137 9.300 -14.354 5.275 1.00 19.06 N \nATOM 2115 CA VAL B 137 9.275 -14.229 6.676 1.00 13.40 C \nATOM 2116 C VAL B 137 8.222 -13.320 7.172 1.00 14.98 C \nATOM 2117 O VAL B 137 7.448 -13.726 8.127 1.00 15.32 O \nATOM 2118 CB VAL B 137 10.681 -13.683 7.141 1.00 12.05 C \nATOM 2119 CG1 VAL B 137 10.587 -13.517 8.589 1.00 24.37 C \nATOM 2120 CG2 VAL B 137 11.663 -14.723 6.701 1.00 11.44 C \nATOM 2121 N ALA B 138 7.830 -12.223 6.567 1.00 14.63 N \nATOM 2122 CA ALA B 138 6.739 -11.343 6.960 1.00 14.97 C \nATOM 2123 C ALA B 138 5.477 -12.035 7.025 1.00 14.00 C \nATOM 2124 O ALA B 138 4.520 -11.965 7.766 1.00 15.18 O \nATOM 2125 CB ALA B 138 6.733 -10.129 6.135 1.00 21.60 C \nATOM 2126 N ASN B 139 5.257 -12.632 5.801 1.00 14.76 N \nATOM 2127 CA ASN B 139 3.965 -13.443 5.693 1.00 19.56 C \nATOM 2128 C ASN B 139 3.788 -14.741 6.508 1.00 16.64 C \nATOM 2129 O ASN B 139 2.773 -14.813 7.122 1.00 15.66 O \nATOM 2130 CB ASN B 139 3.915 -14.281 4.273 1.00 32.30 C \nATOM 2131 CG ASN B 139 3.642 -13.817 3.893 1.00 58.46 C \nATOM 2132 OD1 ASN B 139 3.350 -12.337 3.410 1.00 49.38 O \nATOM 2133 ND2 ASN B 139 4.138 -13.358 1.997 1.00 59.02 N \nATOM 2134 N ALA B 140 4.975 -15.279 6.996 1.00 12.53 N \nATOM 2135 CA ALA B 140 4.880 -16.341 7.880 1.00 19.39 C \nATOM 2136 C ALA B 140 4.686 -15.725 9.225 1.00 15.37 C \nATOM 2137 O ALA B 140 3.890 -16.337 10.107 1.00 15.92 O \nATOM 2138 CB ALA B 140 6.298 -17.186 7.962 1.00 22.20 C \nATOM 2139 N LEU B 141 5.135 -14.663 9.697 1.00 12.47 N \nATOM 2140 CA LEU B 141 4.897 -13.957 10.913 1.00 15.63 C \nATOM 2141 C LEU B 141 3.480 -13.697 11.034 1.00 21.66 C \nATOM 2142 O LEU B 141 2.905 -13.294 12.092 1.00 17.40 O \nATOM 2143 CB LEU B 141 5.926 -12.962 11.275 1.00 15.12 C \nATOM 2144 CG LEU B 141 7.158 -13.407 11.868 1.00 17.02 C \nATOM 2145 CD1 LEU B 141 8.083 -12.226 12.076 1.00 19.94 C \nATOM 2146 CD2 LEU B 141 7.122 -13.935 13.238 1.00 21.74 C \nATOM 2147 N ALA B 142 2.836 -13.244 9.876 1.00 12.86 N \nATOM 2148 CA ALA B 142 1.608 -12.628 9.849 1.00 14.61 C \nATOM 2149 C ALA B 142 0.405 -13.995 9.823 1.00 20.31 C \nATOM 2150 O ALA B 142 -0.813 -13.424 10.022 1.00 18.06 O \nATOM 2151 CB ALA B 142 1.282 -11.676 8.702 1.00 21.40 C \nATOM 2152 N HIS B 143 0.842 -15.030 9.582 1.00 17.95 N \nATOM 2153 CA HIS B 143 0.024 -16.256 9.074 1.00 26.37 C \nATOM 2154 C HIS B 143 -1.200 -16.456 10.329 1.00 19.76 C \nATOM 2155 O HIS B 143 -2.306 -16.886 9.956 1.00 21.59 O \nATOM 2156 CB HIS B 143 0.773 -17.382 8.911 1.00 35.96 C \nATOM 2157 CG HIS B 143 -0.236 -18.629 8.237 1.00 57.59 C \nATOM 2158 ND1 HIS B 143 0.057 -19.594 9.608 1.00 48.44 N \nATOM 2159 CD2 HIS B 143 -0.841 -18.281 7.293 1.00 54.87 C \nATOM 2160 CE1 HIS B 143 -0.983 -20.316 8.077 1.00 74.03 C \nATOM 2161 NE2 HIS B 143 -1.640 -19.381 7.013 1.00 57.99 N \nATOM 2162 N LYS B 144 -0.804 -16.302 11.559 1.00 18.69 N \nATOM 2163 CA LYS B 144 -1.735 -16.737 12.588 1.00 14.86 C \nATOM 2164 C LYS B 144 -2.396 -15.617 12.962 1.00 16.55 C \nATOM 2165 O LYS B 144 -3.129 -15.705 14.113 1.00 18.03 O \nATOM 2166 CB LYS B 144 -0.819 -17.365 13.621 1.00 17.13 C \nATOM 2167 CG LYS B 144 -0.392 -18.897 13.123 1.00 20.99 C \nATOM 2168 CD LYS B 144 -1.238 -19.970 13.316 1.00 34.56 C \nATOM 2169 CE LYS B 144 -2.035 -21.775 13.683 1.00 62.41 C \nATOM 2170 NZ LYS B 144 -0.955 -22.424 15.226 1.00 62.40 N \nATOM 2171 N TYR B 145 -2.408 -14.424 12.668 1.00 19.33 N \nATOM 2172 CA TYR B 145 -3.111 -13.193 12.851 1.00 25.80 C \nATOM 2173 C TYR B 145 -4.833 -13.485 12.942 1.00 37.10 C \nATOM 2174 O TYR B 145 -4.989 -14.273 11.858 1.00 25.59 O \nATOM 2175 CB TYR B 145 -2.815 -11.990 12.502 1.00 20.19 C \nATOM 2176 CG TYR B 145 -1.513 -11.202 13.062 1.00 16.11 C \nATOM 2177 CD1 TYR B 145 -1.713 -10.043 13.732 1.00 13.84 C \nATOM 2178 CD2 TYR B 145 -0.444 -12.052 12.964 1.00 19.35 C \nATOM 2179 CE1 TYR B 145 -0.716 -9.470 14.306 1.00 14.00 C \nATOM 2180 CE2 TYR B 145 0.824 -11.431 13.760 1.00 16.15 C \nATOM 2181 CZ TYR B 145 0.705 -10.123 14.396 1.00 11.23 C \nATOM 2182 OH TYR B 145 1.824 -9.505 14.779 1.00 11.07 O \nATOM 2183 N HIS B 146 -5.455 -13.156 13.610 1.00 22.40 N \nATOM 2184 CA HIS B 146 -7.082 -13.260 13.817 1.00 24.36 C \nATOM 2185 C HIS B 146 -7.642 -12.243 14.547 1.00 19.29 C \nATOM 2186 O HIS B 146 -6.896 -11.423 15.229 1.00 20.20 O \nATOM 2187 CB HIS B 146 -7.319 -14.676 14.251 1.00 17.91 C \nATOM 2188 CG HIS B 146 -7.349 -14.408 16.278 1.00 30.29 C \nATOM 2189 ND1 HIS B 146 -7.504 -15.329 16.577 1.00 56.02 N \nATOM 2190 CD2 HIS B 146 -5.754 -14.700 16.400 1.00 32.02 C \nATOM 2191 CE1 HIS B 146 -6.763 -15.571 18.243 1.00 45.40 C \nATOM 2192 NE2 HIS B 146 -6.023 -14.569 17.782 1.00 35.25 N \nATOM 2193 OXT HIS B 146 -8.867 -12.118 14.478 1.00 28.98 O \nTER 2194 HIS B 146 \nATOM 2195 N VAL C 1 -6.932 15.801 -4.736 1.00 53.78 N \nATOM 2196 CA VAL C 1 -6.986 18.132 -4.726 1.00 39.83 C \nATOM 2197 C VAL C 1 -8.725 18.013 -5.289 1.00 29.73 C \nATOM 2198 O VAL C 1 -9.322 17.317 -6.202 1.00 31.20 O \nATOM 2199 CB VAL C 1 -6.406 17.702 -5.747 1.00 52.94 C \nATOM 2200 CG1 VAL C 1 -7.045 19.788 -6.149 1.00 47.73 C \nATOM 2201 CG2 VAL C 1 -5.138 19.765 -5.197 1.00 67.01 C \nATOM 2202 N LEU C 2 -9.481 18.489 -4.357 1.00 33.50 N \nATOM 2203 CA LEU C 2 -10.829 18.318 -4.244 1.00 35.54 C \nATOM 2204 C LEU C 2 -11.593 19.461 -5.392 1.00 25.83 C \nATOM 2205 O LEU C 2 -11.224 20.587 -4.763 1.00 37.30 O \nATOM 2206 CB LEU C 2 -11.320 18.570 -2.993 1.00 38.49 C \nATOM 2207 CG LEU C 2 -11.368 17.191 -2.068 1.00 34.89 C \nATOM 2208 CD1 LEU C 2 -11.559 17.406 -0.855 1.00 40.00 C \nATOM 2209 CD2 LEU C 2 -11.556 16.072 -2.571 1.00 36.30 C \nATOM 2210 N SER C 3 -12.051 19.126 -6.445 1.00 20.82 N \nATOM 2211 CA SER C 3 -12.764 20.102 -7.265 1.00 16.99 C \nATOM 2212 C SER C 3 -13.851 20.641 -6.492 1.00 19.86 C \nATOM 2213 O SER C 3 -14.562 20.118 -5.605 1.00 23.30 O \nATOM 2214 CB SER C 3 -12.915 19.412 -8.479 1.00 21.69 C \nATOM 2215 OG SER C 3 -14.045 18.617 -8.438 1.00 24.96 O \nATOM 2216 N PRO C 4 -14.614 21.747 -7.040 1.00 27.73 N \nATOM 2217 CA PRO C 4 -15.686 22.248 -6.606 1.00 18.30 C \nATOM 2218 C PRO C 4 -16.940 21.185 -6.683 1.00 21.79 C \nATOM 2219 O PRO C 4 -17.669 21.118 -5.776 1.00 30.78 O \nATOM 2220 CB PRO C 4 -16.024 23.555 -7.534 1.00 35.17 C \nATOM 2221 CG PRO C 4 -14.548 23.940 -7.997 1.00 39.10 C \nATOM 2222 CD PRO C 4 -13.753 22.599 -7.931 1.00 33.69 C \nATOM 2223 N ALA C 5 -16.700 20.569 -7.707 1.00 20.53 N \nATOM 2224 CA ALA C 5 -17.694 19.448 -7.877 1.00 15.17 C \nATOM 2225 C ALA C 5 -17.668 18.427 -6.566 1.00 17.36 C \nATOM 2226 O ALA C 5 -18.567 17.818 -6.161 1.00 18.86 O \nATOM 2227 CB ALA C 5 -17.845 18.678 -9.144 1.00 14.70 C \nATOM 2228 N ASP C 6 -16.408 17.997 -6.530 1.00 17.28 N \nATOM 2229 CA ASP C 6 -16.090 17.056 -5.440 1.00 13.65 C \nATOM 2230 C ASP C 6 -16.737 17.558 -4.126 1.00 16.19 C \nATOM 2231 O ASP C 6 -17.234 16.746 -3.292 1.00 18.77 O \nATOM 2232 CB ASP C 6 -14.589 16.808 -5.234 1.00 14.90 C \nATOM 2233 CG ASP C 6 -14.039 15.955 -6.391 1.00 15.46 C \nATOM 2234 OD1 ASP C 6 -14.772 14.926 -6.958 1.00 20.59 O \nATOM 2235 OD2 ASP C 6 -12.866 16.168 -6.605 1.00 19.80 O \nATOM 2236 N LYS C 7 -16.400 18.816 -3.902 1.00 17.95 N \nATOM 2237 CA LYS C 7 -17.103 19.561 -2.483 1.00 25.53 C \nATOM 2238 C LYS C 7 -18.248 19.426 -2.208 1.00 19.12 C \nATOM 2239 O LYS C 7 -18.931 19.046 -1.371 1.00 19.71 O \nATOM 2240 CB LYS C 7 -16.318 20.793 -2.391 1.00 27.50 C \nATOM 2241 CG LYS C 7 -14.901 20.741 -2.614 1.00 53.71 C \nATOM 2242 CD LYS C 7 -13.993 22.186 -1.677 1.00 60.72 C \nATOM 2243 CE LYS C 7 -13.186 22.490 -2.528 1.00 63.74 C \nATOM 2244 NZ LYS C 7 -12.305 23.225 -2.858 1.00 80.12 N \nATOM 2245 N THR C 8 -18.940 19.776 -3.501 1.00 18.59 N \nATOM 2246 CA THR C 8 -20.439 19.567 -3.523 1.00 17.68 C \nATOM 2247 C THR C 8 -21.010 18.410 -3.219 1.00 15.92 C \nATOM 2248 O THR C 8 -21.956 18.189 -2.497 1.00 18.11 O \nATOM 2249 CB THR C 8 -21.005 20.281 -5.121 1.00 18.41 C \nATOM 2250 OG1 THR C 8 -20.596 21.570 -4.936 1.00 22.00 O \nATOM 2251 CG2 THR C 8 -22.332 20.382 -5.020 1.00 19.72 C \nATOM 2252 N ASN C 9 -20.389 17.337 -3.881 1.00 14.52 N \nATOM 2253 CA ASN C 9 -20.679 15.854 -3.720 1.00 11.76 C \nATOM 2254 C ASN C 9 -20.524 15.368 -2.372 1.00 13.43 C \nATOM 2255 O ASN C 9 -21.452 14.760 -1.788 1.00 14.77 O \nATOM 2256 CB ASN C 9 -19.952 14.978 -4.802 1.00 15.52 C \nATOM 2257 CG ASN C 9 -20.502 14.902 -6.224 1.00 21.23 C \nATOM 2258 OD1 ASN C 9 -21.551 15.460 -6.366 1.00 17.78 O \nATOM 2259 ND2 ASN C 9 -19.655 14.764 -7.036 1.00 16.93 N \nATOM 2260 N VAL C 10 -19.456 15.819 -1.845 1.00 15.37 N \nATOM 2261 CA VAL C 10 -19.214 15.430 -0.511 1.00 15.09 C \nATOM 2262 C VAL C 10 -20.248 16.151 0.791 1.00 19.82 C \nATOM 2263 O VAL C 10 -20.653 15.344 1.499 1.00 21.55 O \nATOM 2264 CB VAL C 10 -17.776 15.740 -0.056 1.00 23.83 C \nATOM 2265 CG1 VAL C 10 -17.369 15.319 1.491 1.00 26.38 C \nATOM 2266 CG2 VAL C 10 -16.835 14.843 -0.837 1.00 22.96 C \nATOM 2267 N LYS C 11 -20.423 17.395 0.515 1.00 19.06 N \nATOM 2268 CA LYS C 11 -21.545 18.040 1.267 1.00 21.27 C \nATOM 2269 C LYS C 11 -22.705 17.621 1.194 1.00 24.36 C \nATOM 2270 O LYS C 11 -23.497 17.219 2.050 1.00 26.88 O \nATOM 2271 CB LYS C 11 -21.200 19.455 1.180 1.00 24.11 C \nATOM 2272 CG LYS C 11 -19.982 20.187 1.471 1.00 39.96 C \nATOM 2273 CD LYS C 11 -20.184 21.708 1.326 1.00 36.60 C \nATOM 2274 CE LYS C 11 -19.119 22.424 1.599 1.00 40.99 C \nATOM 2275 NZ LYS C 11 -18.303 23.379 0.156 1.00 57.68 N \nATOM 2276 N ALA C 12 -23.071 17.255 -0.098 1.00 26.89 N \nATOM 2277 CA ALA C 12 -24.190 16.574 -0.166 1.00 22.80 C \nATOM 2278 C ALA C 12 -24.709 15.466 0.479 1.00 22.96 C \nATOM 2279 O ALA C 12 -25.641 14.894 1.303 1.00 25.17 O \nATOM 2280 CB ALA C 12 -24.758 16.354 -1.436 1.00 30.68 C \nATOM 2281 N ALA C 13 -23.698 14.326 0.213 1.00 19.81 N \nATOM 2282 CA ALA C 13 -23.581 12.980 0.775 1.00 20.52 C \nATOM 2283 C ALA C 13 -23.620 13.074 2.219 1.00 17.10 C \nATOM 2284 O ALA C 13 -24.459 12.346 2.958 1.00 22.70 O \nATOM 2285 CB ALA C 13 -22.559 12.176 0.137 1.00 20.00 C \nATOM 2286 N TRP C 14 -22.646 13.784 2.878 1.00 18.93 N \nATOM 2287 CA TRP C 14 -22.430 13.732 4.346 1.00 19.61 C \nATOM 2288 C TRP C 14 -23.567 14.473 4.894 1.00 29.50 C \nATOM 2289 O TRP C 14 -24.277 14.100 6.022 1.00 22.89 O \nATOM 2290 CB TRP C 14 -21.334 14.670 4.695 1.00 20.94 C \nATOM 2291 CG TRP C 14 -20.803 14.092 5.924 1.00 20.44 C \nATOM 2292 CD1 TRP C 14 -21.097 15.028 7.151 1.00 25.06 C \nATOM 2293 CD2 TRP C 14 -20.135 12.848 6.216 1.00 19.23 C \nATOM 2294 NE1 TRP C 14 -20.337 14.117 8.027 1.00 26.03 N \nATOM 2295 CE2 TRP C 14 -19.941 12.969 7.773 1.00 27.20 C \nATOM 2296 CE3 TRP C 14 -19.861 11.878 5.555 1.00 24.26 C \nATOM 2297 CZ2 TRP C 14 -19.510 11.822 8.284 1.00 29.42 C \nATOM 2298 CZ3 TRP C 14 -19.277 10.605 6.015 1.00 27.47 C \nATOM 2299 CH2 TRP C 14 -19.230 10.798 7.728 1.00 31.11 C \nATOM 2300 N GLY C 15 -24.359 15.298 4.516 1.00 39.26 N \nATOM 2301 CA GLY C 15 -25.631 16.086 4.525 1.00 27.60 C \nATOM 2302 C GLY C 15 -26.650 15.043 4.748 1.00 35.88 C \nATOM 2303 O GLY C 15 -27.292 14.929 6.180 1.00 44.35 O \nATOM 2304 N LYS C 16 -26.927 14.192 4.125 1.00 34.61 N \nATOM 2305 CA LYS C 16 -27.870 13.141 3.632 1.00 36.98 C \nATOM 2306 C LYS C 16 -27.538 12.020 5.023 1.00 26.09 C \nATOM 2307 O LYS C 16 -28.345 11.313 5.635 1.00 33.01 O \nATOM 2308 CB LYS C 16 -28.251 12.406 2.440 1.00 27.30 C \nATOM 2309 CG LYS C 16 -30.036 12.836 1.831 1.00 50.84 C \nATOM 2310 CD LYS C 16 -30.158 11.081 2.262 1.00 68.28 C \nATOM 2311 CE LYS C 16 -32.371 10.866 2.370 1.00 73.16 C \nATOM 2312 NZ LYS C 16 -32.038 9.453 3.272 1.00 69.52 N \nATOM 2313 N VAL C 17 -26.252 12.133 5.573 1.00 35.88 N \nATOM 2314 CA VAL C 17 -25.770 11.297 6.645 1.00 27.62 C \nATOM 2315 C VAL C 17 -26.612 11.695 7.685 1.00 30.67 C \nATOM 2316 O VAL C 17 -27.281 11.042 8.701 1.00 29.27 O \nATOM 2317 CB VAL C 17 -24.169 10.853 6.795 1.00 24.84 C \nATOM 2318 CG1 VAL C 17 -23.946 10.589 8.064 1.00 24.66 C \nATOM 2319 CG2 VAL C 17 -23.794 9.916 5.483 1.00 36.95 C \nATOM 2320 N GLY C 18 -26.104 13.085 7.958 1.00 37.42 N \nATOM 2321 CA GLY C 18 -26.962 13.614 9.161 1.00 36.79 C \nATOM 2322 C GLY C 18 -26.609 13.344 10.447 1.00 35.54 C \nATOM 2323 O GLY C 18 -25.379 12.833 10.941 1.00 34.05 O \nATOM 2324 N ALA C 19 -27.875 13.044 10.943 1.00 30.07 N \nATOM 2325 CA ALA C 19 -27.686 12.652 12.207 1.00 42.34 C \nATOM 2326 C ALA C 19 -27.441 11.246 12.497 1.00 38.75 C \nATOM 2327 O ALA C 19 -27.016 10.579 13.697 1.00 34.11 O \nATOM 2328 CB ALA C 19 -28.889 12.929 12.875 1.00 49.98 C \nATOM 2329 N HIS C 20 -27.337 10.243 11.555 1.00 27.23 N \nATOM 2330 CA HIS C 20 -26.912 8.767 11.705 1.00 31.96 C \nATOM 2331 C HIS C 20 -25.296 8.716 11.689 1.00 24.34 C \nATOM 2332 O HIS C 20 -24.833 7.499 11.716 1.00 23.07 O \nATOM 2333 CB HIS C 20 -27.281 8.149 10.528 1.00 47.99 C \nATOM 2334 CG HIS C 20 -28.926 8.104 10.076 1.00 49.70 C \nATOM 2335 ND1 HIS C 20 -29.432 7.280 11.405 1.00 46.00 N \nATOM 2336 CD2 HIS C 20 -29.730 9.020 9.630 1.00 46.72 C \nATOM 2337 CE1 HIS C 20 -31.098 7.852 11.111 1.00 49.28 C \nATOM 2338 NE2 HIS C 20 -30.830 8.671 9.800 1.00 51.94 N \nATOM 2339 N ALA C 21 -24.619 9.813 11.399 1.00 28.71 N \nATOM 2340 CA ALA C 21 -23.098 9.802 11.331 1.00 32.59 C \nATOM 2341 C ALA C 21 -22.391 9.015 12.473 1.00 33.22 C \nATOM 2342 O ALA C 21 -21.700 8.030 11.964 1.00 25.05 O \nATOM 2343 CB ALA C 21 -22.805 11.312 11.238 1.00 28.99 C \nATOM 2344 N GLY C 22 -22.670 8.973 13.605 1.00 30.50 N \nATOM 2345 CA GLY C 22 -22.269 8.117 14.625 1.00 25.20 C \nATOM 2346 C GLY C 22 -22.605 6.970 14.498 1.00 28.87 C \nATOM 2347 O GLY C 22 -21.738 5.901 14.583 1.00 21.09 O \nATOM 2348 N GLU C 23 -23.752 6.203 14.168 1.00 19.95 N \nATOM 2349 CA GLU C 23 -24.151 4.976 13.969 1.00 21.38 C \nATOM 2350 C GLU C 23 -23.181 4.329 12.723 1.00 15.02 C \nATOM 2351 O GLU C 23 -22.815 3.097 12.742 1.00 16.54 O \nATOM 2352 CB GLU C 23 -25.689 4.819 13.452 1.00 29.82 C \nATOM 2353 CG GLU C 23 -26.106 3.452 13.736 1.00 36.93 C \nATOM 2354 CD GLU C 23 -28.202 3.924 13.602 1.00 80.12 C \nATOM 2355 OE1 GLU C 23 -27.795 2.922 11.489 1.00 66.02 O \nATOM 2356 OE2 GLU C 23 -27.964 4.694 13.267 1.00 59.79 O \nATOM 2357 N TYR C 24 -23.207 5.173 11.697 1.00 21.28 N \nATOM 2358 CA TYR C 24 -22.418 4.812 10.585 1.00 19.46 C \nATOM 2359 C TYR C 24 -20.849 4.466 10.860 1.00 15.33 C \nATOM 2360 O TYR C 24 -20.148 3.754 10.360 1.00 13.77 O \nATOM 2361 CB TYR C 24 -22.651 5.606 9.406 1.00 16.14 C \nATOM 2362 CG TYR C 24 -24.080 5.727 8.793 1.00 13.71 C \nATOM 2363 CD1 TYR C 24 -24.170 6.732 7.640 1.00 24.76 C \nATOM 2364 CD2 TYR C 24 -25.002 4.824 9.337 1.00 21.84 C \nATOM 2365 CE1 TYR C 24 -25.645 6.832 7.377 1.00 25.66 C \nATOM 2366 CE2 TYR C 24 -26.453 4.934 8.784 1.00 17.49 C \nATOM 2367 CZ TYR C 24 -26.325 5.877 7.791 1.00 27.32 C \nATOM 2368 OH TYR C 24 -27.810 6.069 7.401 1.00 31.23 O \nATOM 2369 N GLY C 25 -20.290 5.421 11.638 1.00 18.29 N \nATOM 2370 CA GLY C 25 -19.027 5.388 12.069 1.00 15.33 C \nATOM 2371 C GLY C 25 -18.807 4.272 12.918 1.00 12.64 C \nATOM 2372 O GLY C 25 -17.733 3.304 12.661 1.00 15.23 O \nATOM 2373 N ALA C 26 -19.542 3.599 13.820 1.00 16.00 N \nATOM 2374 CA ALA C 26 -19.471 2.386 14.471 1.00 11.42 C \nATOM 2375 C ALA C 26 -19.307 1.193 13.564 1.00 10.94 C \nATOM 2376 O ALA C 26 -18.739 0.230 13.578 1.00 13.65 O \nATOM 2377 CB ALA C 26 -20.512 2.232 15.656 1.00 11.99 C \nATOM 2378 N GLU C 27 -20.425 1.260 12.521 1.00 12.87 N \nATOM 2379 CA GLU C 27 -20.638 0.028 11.636 1.00 15.51 C \nATOM 2380 C GLU C 27 -19.412 0.022 10.785 1.00 12.84 C \nATOM 2381 O GLU C 27 -18.849 -1.119 10.534 1.00 15.95 O \nATOM 2382 CB GLU C 27 -21.715 0.427 10.623 1.00 15.50 C \nATOM 2383 CG GLU C 27 -21.926 -0.710 9.772 1.00 17.08 C \nATOM 2384 CD GLU C 27 -23.164 -0.586 8.872 1.00 30.48 C \nATOM 2385 OE1 GLU C 27 -23.095 -0.770 7.588 1.00 18.71 O \nATOM 2386 OE2 GLU C 27 -24.194 0.119 9.312 1.00 24.16 O \nATOM 2387 N ALA C 28 -18.789 1.258 10.332 1.00 11.36 N \nATOM 2388 CA ALA C 28 -17.460 1.158 9.500 1.00 9.58 C \nATOM 2389 C ALA C 28 -16.340 0.418 10.332 1.00 9.29 C \nATOM 2390 O ALA C 28 -15.677 -0.370 9.760 1.00 12.64 O \nATOM 2391 CB ALA C 28 -17.171 2.523 9.159 1.00 13.35 C \nATOM 2392 N LEU C 29 -16.325 0.834 11.666 1.00 12.01 N \nATOM 2393 CA LEU C 29 -15.240 0.036 12.460 1.00 9.42 C \nATOM 2394 C LEU C 29 -15.351 -1.296 12.531 1.00 8.04 C \nATOM 2395 O LEU C 29 -14.557 -2.221 12.462 1.00 11.27 O \nATOM 2396 CB LEU C 29 -15.253 0.792 13.944 1.00 13.39 C \nATOM 2397 CG LEU C 29 -14.671 2.120 14.000 1.00 14.28 C \nATOM 2398 CD1 LEU C 29 -15.060 2.641 15.229 1.00 21.17 C \nATOM 2399 CD2 LEU C 29 -13.328 2.186 13.586 1.00 17.52 C \nATOM 2400 N GLU C 30 -16.582 -1.891 12.768 1.00 12.13 N \nATOM 2401 CA GLU C 30 -17.039 -3.158 12.830 1.00 15.15 C \nATOM 2402 C GLU C 30 -16.575 -3.834 11.597 1.00 15.74 C \nATOM 2403 O GLU C 30 -16.144 -4.973 11.643 1.00 15.15 O \nATOM 2404 CB GLU C 30 -18.512 -3.390 13.241 1.00 16.95 C \nATOM 2405 CG GLU C 30 -18.749 -4.796 13.397 1.00 22.01 C \nATOM 2406 CD GLU C 30 -20.492 -5.310 14.125 1.00 33.25 C \nATOM 2407 OE1 GLU C 30 -20.859 -4.170 14.215 1.00 33.78 O \nATOM 2408 OE2 GLU C 30 -20.298 -6.063 14.309 1.00 40.59 O \nATOM 2409 N ARG C 31 -17.016 -3.172 10.500 1.00 9.68 N \nATOM 2410 CA ARG C 31 -16.706 -3.791 9.173 1.00 8.70 C \nATOM 2411 C ARG C 31 -15.092 -4.029 9.070 1.00 13.62 C \nATOM 2412 O ARG C 31 -14.706 -5.080 8.618 1.00 13.67 O \nATOM 2413 CB ARG C 31 -17.211 -2.898 8.144 1.00 12.42 C \nATOM 2414 CG ARG C 31 -18.743 -3.121 7.942 1.00 11.84 C \nATOM 2415 CD ARG C 31 -19.136 -2.201 6.911 1.00 15.20 C \nATOM 2416 NE ARG C 31 -20.701 -2.256 6.631 1.00 14.19 N \nATOM 2417 CZ ARG C 31 -21.363 -3.224 5.977 1.00 11.42 C \nATOM 2418 NH1 ARG C 31 -20.645 -4.259 5.462 1.00 11.92 N \nATOM 2419 NH2 ARG C 31 -22.607 -3.167 6.110 1.00 15.15 N \nATOM 2420 N MET C 32 -14.391 -2.999 9.390 1.00 10.57 N \nATOM 2421 CA MET C 32 -12.880 -2.985 9.431 1.00 8.16 C \nATOM 2422 C MET C 32 -12.304 -4.106 10.303 1.00 7.80 C \nATOM 2423 O MET C 32 -11.482 -4.880 9.804 1.00 11.64 O \nATOM 2424 CB MET C 32 -12.387 -1.587 9.793 1.00 8.09 C \nATOM 2425 CG MET C 32 -10.949 -1.623 9.744 1.00 11.10 C \nATOM 2426 SD MET C 32 -10.226 -0.081 10.328 1.00 18.02 S \nATOM 2427 CE MET C 32 -10.638 -0.209 12.043 1.00 20.04 C \nATOM 2428 N PHE C 33 -12.802 -4.206 11.603 1.00 13.50 N \nATOM 2429 CA PHE C 33 -12.271 -5.320 12.432 1.00 12.85 C \nATOM 2430 C PHE C 33 -12.547 -6.578 11.951 1.00 15.05 C \nATOM 2431 O PHE C 33 -11.717 -7.551 12.143 1.00 13.38 O \nATOM 2432 CB PHE C 33 -12.756 -5.046 13.817 1.00 12.45 C \nATOM 2433 CG PHE C 33 -12.568 -3.710 14.467 1.00 10.81 C \nATOM 2434 CD1 PHE C 33 -11.266 -3.320 14.428 1.00 14.60 C \nATOM 2435 CD2 PHE C 33 -13.526 -3.151 15.305 1.00 15.15 C \nATOM 2436 CE1 PHE C 33 -10.894 -2.155 15.062 1.00 15.80 C \nATOM 2437 CE2 PHE C 33 -13.010 -1.947 15.768 1.00 13.43 C \nATOM 2438 CZ PHE C 33 -11.786 -1.494 15.661 1.00 22.23 C \nATOM 2439 N LEU C 34 -13.672 -6.909 11.292 1.00 11.85 N \nATOM 2440 CA LEU C 34 -14.025 -8.262 10.744 1.00 12.31 C \nATOM 2441 C LEU C 34 -13.308 -8.546 9.433 1.00 15.72 C \nATOM 2442 O LEU C 34 -12.814 -9.634 9.197 1.00 19.67 O \nATOM 2443 CB LEU C 34 -15.490 -8.519 10.506 1.00 16.89 C \nATOM 2444 CG LEU C 34 -16.308 -8.523 11.809 1.00 26.21 C \nATOM 2445 CD1 LEU C 34 -17.801 -8.703 11.585 1.00 26.59 C \nATOM 2446 CD2 LEU C 34 -15.886 -9.544 12.837 1.00 38.34 C \nATOM 2447 N SER C 35 -13.287 -7.520 8.527 1.00 12.82 N \nATOM 2448 CA SER C 35 -12.594 -7.794 7.329 1.00 10.93 C \nATOM 2449 C SER C 35 -11.162 -7.828 7.166 1.00 14.27 C \nATOM 2450 O SER C 35 -10.505 -8.327 6.376 1.00 16.71 O \nATOM 2451 CB SER C 35 -13.015 -6.732 6.237 1.00 13.98 C \nATOM 2452 OG SER C 35 -14.406 -6.851 5.967 1.00 18.75 O \nATOM 2453 N PHE C 36 -10.441 -6.974 8.104 1.00 11.09 N \nATOM 2454 CA PHE C 36 -9.024 -6.696 8.153 1.00 10.70 C \nATOM 2455 C PHE C 36 -8.606 -6.742 9.707 1.00 13.97 C \nATOM 2456 O PHE C 36 -8.344 -5.778 10.402 1.00 16.32 O \nATOM 2457 CB PHE C 36 -8.759 -5.327 7.682 1.00 12.71 C \nATOM 2458 CG PHE C 36 -9.244 -5.034 6.227 1.00 14.13 C \nATOM 2459 CD1 PHE C 36 -10.405 -4.227 6.071 1.00 14.98 C \nATOM 2460 CD2 PHE C 36 -8.716 -5.826 5.029 1.00 21.47 C \nATOM 2461 CE1 PHE C 36 -10.962 -3.950 4.805 1.00 23.41 C \nATOM 2462 CE2 PHE C 36 -9.304 -5.498 3.966 1.00 24.62 C \nATOM 2463 CZ PHE C 36 -10.428 -4.612 3.839 1.00 15.55 C \nATOM 2464 N PRO C 37 -8.487 -8.050 9.947 1.00 18.65 N \nATOM 2465 CA PRO C 37 -8.320 -8.334 11.359 1.00 17.35 C \nATOM 2466 C PRO C 37 -6.962 -7.708 12.012 1.00 18.35 C \nATOM 2467 O PRO C 37 -6.854 -7.465 13.248 1.00 14.04 O \nATOM 2468 CB PRO C 37 -8.349 -9.870 11.562 1.00 27.87 C \nATOM 2469 CG PRO C 37 -8.429 -10.372 10.373 1.00 37.42 C \nATOM 2470 CD PRO C 37 -8.767 -9.192 9.450 1.00 22.48 C \nATOM 2471 N THR C 38 -6.066 -7.410 11.173 1.00 12.63 N \nATOM 2472 CA THR C 38 -4.834 -6.636 11.753 1.00 17.25 C \nATOM 2473 C THR C 38 -5.049 -5.478 12.414 1.00 15.32 C \nATOM 2474 O THR C 38 -4.264 -5.001 13.219 1.00 11.09 O \nATOM 2475 CB THR C 38 -3.639 -7.011 10.452 1.00 12.40 C \nATOM 2476 OG1 THR C 38 -4.178 -5.757 9.596 1.00 15.33 O \nATOM 2477 CG2 THR C 38 -4.507 -7.126 9.385 1.00 80.12 C \nATOM 2478 N THR C 39 -6.072 -4.797 11.866 1.00 10.35 N \nATOM 2479 CA THR C 39 -6.458 -3.530 12.499 1.00 11.60 C \nATOM 2480 C THR C 39 -6.867 -3.675 13.987 1.00 11.25 C \nATOM 2481 O THR C 39 -6.719 -2.683 14.751 1.00 15.31 O \nATOM 2482 CB THR C 39 -7.618 -2.839 11.782 1.00 10.41 C \nATOM 2483 OG1 THR C 39 -8.902 -3.535 11.780 1.00 8.43 O \nATOM 2484 CG2 THR C 39 -7.110 -2.694 10.278 1.00 7.27 C \nATOM 2485 N LYS C 40 -7.142 -4.800 14.416 1.00 12.10 N \nATOM 2486 CA LYS C 40 -7.571 -4.948 15.946 1.00 12.37 C \nATOM 2487 C LYS C 40 -6.340 -4.815 16.822 1.00 12.69 C \nATOM 2488 O LYS C 40 -6.554 -4.646 17.995 1.00 13.50 O \nATOM 2489 CB LYS C 40 -8.135 -6.441 16.142 1.00 13.01 C \nATOM 2490 CG LYS C 40 -9.508 -6.644 15.446 1.00 16.35 C \nATOM 2491 CD LYS C 40 -9.585 -8.284 15.551 1.00 21.60 C \nATOM 2492 CE LYS C 40 -10.395 -8.518 15.432 1.00 41.58 C \nATOM 2493 NZ LYS C 40 -10.104 -10.161 15.709 1.00 24.62 N \nATOM 2494 N THR C 41 -5.213 -4.883 16.231 1.00 15.39 N \nATOM 2495 CA THR C 41 -3.858 -4.878 17.048 1.00 15.24 C \nATOM 2496 C THR C 41 -3.895 -3.538 17.513 1.00 24.53 C \nATOM 2497 O THR C 41 -3.052 -3.276 18.625 1.00 20.94 O \nATOM 2498 CB THR C 41 -2.611 -5.058 16.204 1.00 10.27 C \nATOM 2499 OG1 THR C 41 -2.473 -4.084 15.265 1.00 10.56 O \nATOM 2500 CG2 THR C 41 -2.649 -6.370 15.637 1.00 13.16 C \nATOM 2501 N TYR C 42 -4.559 -2.347 17.313 1.00 15.74 N \nATOM 2502 CA TYR C 42 -4.420 -1.045 17.757 1.00 10.60 C \nATOM 2503 C TYR C 42 -5.479 -0.829 18.921 1.00 12.75 C \nATOM 2504 O TYR C 42 -5.553 0.201 19.530 1.00 15.68 O \nATOM 2505 CB TYR C 42 -4.800 0.068 16.774 1.00 16.68 C \nATOM 2506 CG TYR C 42 -3.607 -0.087 15.746 1.00 10.99 C \nATOM 2507 CD1 TYR C 42 -2.328 0.661 16.011 1.00 17.16 C \nATOM 2508 CD2 TYR C 42 -3.699 -0.743 14.478 1.00 12.51 C \nATOM 2509 CE1 TYR C 42 -1.337 0.521 15.154 1.00 15.83 C \nATOM 2510 CE2 TYR C 42 -2.696 -0.758 13.617 1.00 12.91 C \nATOM 2511 CZ TYR C 42 -1.386 -0.114 13.943 1.00 12.97 C \nATOM 2512 OH TYR C 42 -0.401 -0.078 12.976 1.00 13.25 O \nATOM 2513 N PHE C 43 -6.271 -1.850 19.113 1.00 15.49 N \nATOM 2514 CA PHE C 43 -7.459 -1.760 20.167 1.00 17.75 C \nATOM 2515 C PHE C 43 -7.514 -3.016 21.053 1.00 20.04 C \nATOM 2516 O PHE C 43 -8.605 -3.535 21.334 1.00 17.05 O \nATOM 2517 CB PHE C 43 -8.817 -1.519 19.333 1.00 26.70 C \nATOM 2518 CG PHE C 43 -8.906 -0.392 18.437 1.00 14.42 C \nATOM 2519 CD1 PHE C 43 -8.473 -0.554 17.054 1.00 15.73 C \nATOM 2520 CD2 PHE C 43 -9.700 0.777 18.998 1.00 15.90 C \nATOM 2521 CE1 PHE C 43 -8.663 0.579 16.317 1.00 16.99 C \nATOM 2522 CE2 PHE C 43 -9.585 1.781 18.059 1.00 19.76 C \nATOM 2523 CZ PHE C 43 -9.193 1.883 16.726 1.00 10.96 C \nATOM 2524 N PRO C 44 -6.303 -3.266 21.758 1.00 17.51 N \nATOM 2525 CA PRO C 44 -6.430 -4.575 22.577 1.00 22.01 C \nATOM 2526 C PRO C 44 -7.021 -4.034 23.952 1.00 23.34 C \nATOM 2527 O PRO C 44 -7.479 -5.004 24.549 1.00 23.67 O \nATOM 2528 CB PRO C 44 -4.725 -4.600 22.823 1.00 28.76 C \nATOM 2529 CG PRO C 44 -4.302 -3.265 22.722 1.00 30.00 C \nATOM 2530 CD PRO C 44 -5.000 -2.496 21.564 1.00 18.17 C \nATOM 2531 N HIS C 45 -7.313 -2.986 24.170 1.00 23.82 N \nATOM 2532 CA HIS C 45 -8.129 -2.454 25.363 1.00 24.33 C \nATOM 2533 C HIS C 45 -9.774 -2.425 25.223 1.00 36.67 C \nATOM 2534 O HIS C 45 -10.201 -1.856 26.159 1.00 32.61 O \nATOM 2535 CB HIS C 45 -7.724 -1.122 25.714 1.00 29.73 C \nATOM 2536 CG HIS C 45 -7.512 0.207 24.830 1.00 29.43 C \nATOM 2537 ND1 HIS C 45 -6.904 -0.240 23.536 1.00 26.84 N \nATOM 2538 CD2 HIS C 45 -8.212 1.313 24.765 1.00 33.54 C \nATOM 2539 CE1 HIS C 45 -7.241 0.770 23.119 1.00 37.75 C \nATOM 2540 NE2 HIS C 45 -7.901 1.880 23.651 1.00 39.11 N \nATOM 2541 N PHE C 46 -10.097 -2.588 23.981 1.00 19.71 N \nATOM 2542 CA PHE C 46 -11.427 -2.447 23.784 1.00 16.71 C \nATOM 2543 C PHE C 46 -11.984 -3.704 23.878 1.00 21.27 C \nATOM 2544 O PHE C 46 -11.601 -4.890 23.408 1.00 23.84 O \nATOM 2545 CB PHE C 46 -11.721 -1.909 22.223 1.00 21.57 C \nATOM 2546 CG PHE C 46 -11.812 -0.571 22.355 1.00 17.89 C \nATOM 2547 CD1 PHE C 46 -12.584 0.134 21.407 1.00 29.22 C \nATOM 2548 CD2 PHE C 46 -11.092 0.466 22.932 1.00 29.35 C \nATOM 2549 CE1 PHE C 46 -12.539 1.579 21.231 1.00 23.51 C \nATOM 2550 CE2 PHE C 46 -11.283 1.342 22.737 1.00 34.19 C \nATOM 2551 CZ PHE C 46 -11.794 2.381 21.680 1.00 30.38 C \nATOM 2552 N ASP C 47 -13.484 -3.924 24.123 1.00 21.22 N \nATOM 2553 CA ASP C 47 -14.200 -5.093 23.710 1.00 21.17 C \nATOM 2554 C ASP C 47 -14.972 -4.945 22.231 1.00 15.44 C \nATOM 2555 O ASP C 47 -15.394 -3.747 22.085 1.00 19.22 O \nATOM 2556 CB ASP C 47 -15.564 -4.912 24.743 1.00 26.87 C \nATOM 2557 CG ASP C 47 -16.291 -6.456 24.524 1.00 44.60 C \nATOM 2558 OD1 ASP C 47 -16.314 -6.539 23.491 1.00 38.14 O \nATOM 2559 OD2 ASP C 47 -17.247 -6.397 25.386 1.00 35.16 O \nATOM 2560 N LEU C 48 -14.283 -5.744 21.445 1.00 20.23 N \nATOM 2561 CA LEU C 48 -14.738 -5.455 19.945 1.00 22.13 C \nATOM 2562 C LEU C 48 -15.716 -6.250 19.550 1.00 26.79 C \nATOM 2563 O LEU C 48 -16.269 -6.380 18.272 1.00 28.79 O \nATOM 2564 CB LEU C 48 -13.468 -5.863 19.207 1.00 20.10 C \nATOM 2565 CG LEU C 48 -12.283 -5.143 19.138 1.00 22.13 C \nATOM 2566 CD1 LEU C 48 -10.976 -5.443 18.455 1.00 30.66 C \nATOM 2567 CD2 LEU C 48 -12.440 -3.412 19.024 1.00 21.27 C \nATOM 2568 N SER C 49 -16.750 -6.795 20.348 1.00 29.67 N \nATOM 2569 CA SER C 49 -17.996 -7.682 20.348 1.00 26.45 C \nATOM 2570 C SER C 49 -18.688 -6.784 19.661 1.00 19.97 C \nATOM 2571 O SER C 49 -18.950 -5.536 19.662 1.00 20.96 O \nATOM 2572 CB SER C 49 -18.391 -8.577 21.574 1.00 26.72 C \nATOM 2573 OG SER C 49 -18.238 -7.994 22.499 1.00 34.29 O \nATOM 2574 N HIS C 50 -19.776 -7.581 18.833 1.00 28.23 N \nATOM 2575 CA HIS C 50 -20.784 -6.859 18.155 1.00 26.06 C \nATOM 2576 C HIS C 50 -21.742 -6.003 19.283 1.00 24.81 C \nATOM 2577 O HIS C 50 -21.976 -6.730 20.143 1.00 27.33 O \nATOM 2578 CB HIS C 50 -21.772 -7.860 17.171 1.00 33.58 C \nATOM 2579 CG HIS C 50 -22.495 -6.997 16.501 1.00 21.75 C \nATOM 2580 ND1 HIS C 50 -24.098 -7.224 16.903 1.00 37.61 N \nATOM 2581 CD2 HIS C 50 -22.721 -6.030 15.749 1.00 24.11 C \nATOM 2582 CE1 HIS C 50 -24.713 -6.289 16.301 1.00 35.12 C \nATOM 2583 NE2 HIS C 50 -23.972 -5.305 15.362 1.00 42.35 N \nATOM 2584 N GLY C 51 -21.911 -4.827 19.019 1.00 24.42 N \nATOM 2585 CA GLY C 51 -22.633 -4.098 19.831 1.00 26.56 C \nATOM 2586 C GLY C 51 -22.082 -3.387 20.930 1.00 23.39 C \nATOM 2587 O GLY C 51 -22.536 -2.501 21.731 1.00 25.53 O \nATOM 2588 N SER C 52 -20.724 -3.498 20.885 1.00 22.06 N \nATOM 2589 CA SER C 52 -19.739 -2.846 21.982 1.00 25.03 C \nATOM 2590 C SER C 52 -19.903 -1.593 22.193 1.00 31.37 C \nATOM 2591 O SER C 52 -19.945 -0.663 21.200 1.00 22.94 O \nATOM 2592 CB SER C 52 -18.376 -3.162 21.704 1.00 30.26 C \nATOM 2593 OG SER C 52 -17.567 -2.497 22.631 1.00 21.66 O \nATOM 2594 N ALA C 53 -20.311 -0.885 23.302 1.00 22.15 N \nATOM 2595 CA ALA C 53 -20.223 0.561 23.639 1.00 29.32 C \nATOM 2596 C ALA C 53 -19.008 1.341 23.195 1.00 23.50 C \nATOM 2597 O ALA C 53 -19.144 2.489 22.964 1.00 19.56 O \nATOM 2598 CB ALA C 53 -21.016 0.770 24.778 1.00 46.37 C \nATOM 2599 N GLN C 54 -18.075 0.456 23.565 1.00 20.69 N \nATOM 2600 CA GLN C 54 -16.671 1.124 23.388 1.00 22.13 C \nATOM 2601 C GLN C 54 -16.498 1.625 21.724 1.00 21.00 C \nATOM 2602 O GLN C 54 -15.986 2.677 21.452 1.00 19.66 O \nATOM 2603 CB GLN C 54 -15.533 0.388 23.780 1.00 23.01 C \nATOM 2604 CG GLN C 54 -15.387 0.264 25.146 1.00 26.98 C \nATOM 2605 CD GLN C 54 -14.244 -0.704 25.751 1.00 17.64 C \nATOM 2606 OE1 GLN C 54 -14.213 -1.867 25.317 1.00 23.97 O \nATOM 2607 NE2 GLN C 54 -13.269 -0.029 26.343 1.00 35.16 N \nATOM 2608 N VAL C 55 -16.998 0.495 20.976 1.00 18.58 N \nATOM 2609 CA VAL C 55 -16.782 0.728 19.397 1.00 18.23 C \nATOM 2610 C VAL C 55 -17.788 1.835 19.121 1.00 15.73 C \nATOM 2611 O VAL C 55 -17.557 2.638 18.250 1.00 16.15 O \nATOM 2612 CB VAL C 55 -17.023 -0.655 18.769 1.00 16.13 C \nATOM 2613 CG1 VAL C 55 -17.141 -0.282 17.289 1.00 22.56 C \nATOM 2614 CG2 VAL C 55 -15.953 -1.526 19.088 1.00 16.34 C \nATOM 2615 N LYS C 56 -19.064 1.844 19.638 1.00 17.00 N \nATOM 2616 CA LYS C 56 -20.011 2.798 19.335 1.00 18.57 C \nATOM 2617 C LYS C 56 -19.657 4.015 19.595 1.00 20.36 C \nATOM 2618 O LYS C 56 -19.638 5.117 18.950 1.00 20.10 O \nATOM 2619 CB LYS C 56 -21.306 2.565 20.099 1.00 27.04 C \nATOM 2620 CG LYS C 56 -22.017 1.239 19.517 1.00 42.35 C \nATOM 2621 CD LYS C 56 -23.983 2.334 19.796 1.00 43.36 C \nATOM 2622 CE LYS C 56 -24.238 -0.016 19.420 1.00 48.38 C \nATOM 2623 NZ LYS C 56 -25.547 0.420 20.454 1.00 67.70 N \nATOM 2624 N GLY C 57 -18.873 4.239 20.758 1.00 16.00 N \nATOM 2625 CA GLY C 57 -18.397 5.432 21.231 1.00 21.54 C \nATOM 2626 C GLY C 57 -17.299 6.086 20.387 1.00 18.61 C \nATOM 2627 O GLY C 57 -17.174 7.416 20.069 1.00 24.59 O \nATOM 2628 N HIS C 58 -16.421 5.133 20.063 1.00 15.81 N \nATOM 2629 CA HIS C 58 -15.259 5.492 19.163 1.00 16.10 C \nATOM 2630 C HIS C 58 -15.968 5.977 17.705 1.00 21.16 C \nATOM 2631 O HIS C 58 -15.334 6.873 17.165 1.00 17.74 O \nATOM 2632 CB HIS C 58 -14.298 4.450 19.037 1.00 15.43 C \nATOM 2633 CG HIS C 58 -13.084 4.816 18.336 1.00 18.98 C \nATOM 2634 ND1 HIS C 58 -12.377 5.886 18.887 1.00 21.14 N \nATOM 2635 CD2 HIS C 58 -12.537 4.339 17.359 1.00 16.95 C \nATOM 2636 CE1 HIS C 58 -11.397 5.896 17.811 1.00 21.77 C \nATOM 2637 NE2 HIS C 58 -11.418 4.951 16.789 1.00 17.45 N \nATOM 2638 N GLY C 59 -16.820 5.155 17.321 1.00 20.04 N \nATOM 2639 CA GLY C 59 -17.341 5.505 16.148 1.00 24.32 C \nATOM 2640 C GLY C 59 -18.005 6.810 15.949 1.00 16.44 C \nATOM 2641 O GLY C 59 -17.768 7.655 14.926 1.00 16.63 O \nATOM 2642 N LYS C 60 -18.641 7.304 17.045 1.00 14.40 N \nATOM 2643 CA LYS C 60 -19.047 8.674 17.195 1.00 14.87 C \nATOM 2644 C LYS C 60 -18.066 9.704 17.103 1.00 17.20 C \nATOM 2645 O LYS C 60 -18.083 10.725 16.452 1.00 19.10 O \nATOM 2646 CB LYS C 60 -20.090 8.722 18.417 1.00 20.14 C \nATOM 2647 CG LYS C 60 -20.474 10.102 18.286 1.00 36.22 C \nATOM 2648 CD LYS C 60 -21.736 10.498 19.120 1.00 67.45 C \nATOM 2649 CE LYS C 60 -22.281 11.583 18.549 1.00 61.41 C \nATOM 2650 NZ LYS C 60 -21.104 12.754 19.691 1.00 67.02 N \nATOM 2651 N LYS C 61 -16.927 9.423 17.774 1.00 17.79 N \nATOM 2652 CA LYS C 61 -15.858 10.357 17.767 1.00 21.13 C \nATOM 2653 C LYS C 61 -15.164 10.595 16.162 1.00 16.24 C \nATOM 2654 O LYS C 61 -14.881 11.695 15.808 1.00 15.80 O \nATOM 2655 CB LYS C 61 -14.696 9.830 18.603 1.00 23.05 C \nATOM 2656 CG LYS C 61 -15.062 10.074 19.860 1.00 29.48 C \nATOM 2657 CD LYS C 61 -14.168 9.693 20.841 1.00 35.76 C \nATOM 2658 CE LYS C 61 -14.859 10.184 22.437 1.00 58.26 C \nATOM 2659 NZ LYS C 61 -13.290 9.055 22.853 1.00 59.87 N \nATOM 2660 N VAL C 62 -15.053 9.278 15.522 1.00 15.31 N \nATOM 2661 CA VAL C 62 -14.623 9.355 14.153 1.00 17.56 C \nATOM 2662 C VAL C 62 -15.371 10.194 13.113 1.00 16.25 C \nATOM 2663 O VAL C 62 -15.014 11.087 12.455 1.00 13.61 O \nATOM 2664 CB VAL C 62 -14.380 7.809 13.720 1.00 18.84 C \nATOM 2665 CG1 VAL C 62 -14.183 7.763 12.290 1.00 17.19 C \nATOM 2666 CG2 VAL C 62 -13.252 7.305 14.521 1.00 18.33 C \nATOM 2667 N ALA C 63 -16.701 9.866 13.495 1.00 13.67 N \nATOM 2668 CA ALA C 63 -17.818 10.501 12.645 1.00 21.56 C \nATOM 2669 C ALA C 63 -17.715 11.855 12.728 1.00 19.04 C \nATOM 2670 O ALA C 63 -17.832 12.775 11.974 1.00 17.01 O \nATOM 2671 CB ALA C 63 -19.206 9.890 12.827 1.00 17.02 C \nATOM 2672 N ASP C 64 -17.653 12.417 13.991 1.00 16.51 N \nATOM 2673 CA ASP C 64 -17.709 13.830 14.243 1.00 19.49 C \nATOM 2674 C ASP C 64 -16.540 14.535 13.748 1.00 14.91 C \nATOM 2675 O ASP C 64 -16.584 15.604 13.224 1.00 19.95 O \nATOM 2676 CB ASP C 64 -17.991 14.096 15.799 1.00 24.76 C \nATOM 2677 CG ASP C 64 -19.393 13.818 16.643 1.00 34.25 C \nATOM 2678 OD1 ASP C 64 -20.152 13.414 15.899 1.00 28.85 O \nATOM 2679 OD2 ASP C 64 -19.056 13.688 17.650 1.00 27.13 O \nATOM 2680 N ALA C 65 -15.369 13.857 13.860 1.00 16.65 N \nATOM 2681 CA ALA C 65 -14.163 14.481 13.291 1.00 16.32 C \nATOM 2682 C ALA C 65 -14.252 14.735 11.694 1.00 13.95 C \nATOM 2683 O ALA C 65 -13.994 15.689 11.048 1.00 16.33 O \nATOM 2684 CB ALA C 65 -13.017 13.593 13.359 1.00 16.15 C \nATOM 2685 N LEU C 66 -15.064 13.712 10.969 1.00 17.13 N \nATOM 2686 CA LEU C 66 -15.337 13.726 9.525 1.00 13.55 C \nATOM 2687 C LEU C 66 -16.272 14.810 9.233 1.00 14.32 C \nATOM 2688 O LEU C 66 -16.159 15.647 8.296 1.00 15.99 O \nATOM 2689 CB LEU C 66 -15.780 12.400 8.970 1.00 12.37 C \nATOM 2690 CG LEU C 66 -14.557 11.353 8.900 1.00 14.22 C \nATOM 2691 CD1 LEU C 66 -15.162 10.177 8.798 1.00 25.53 C \nATOM 2692 CD2 LEU C 66 -13.636 11.641 7.894 1.00 14.43 C \nATOM 2693 N THR C 67 -17.292 14.977 10.145 1.00 14.80 N \nATOM 2694 CA THR C 67 -18.300 16.119 9.983 1.00 15.27 C \nATOM 2695 C THR C 67 -17.479 17.374 10.100 1.00 19.15 C \nATOM 2696 O THR C 67 -17.741 18.262 9.274 1.00 21.53 O \nATOM 2697 CB THR C 67 -19.282 15.886 11.189 1.00 13.22 C \nATOM 2698 OG1 THR C 67 -20.066 14.785 10.961 1.00 17.30 O \nATOM 2699 CG2 THR C 67 -20.207 17.226 11.132 1.00 30.44 C \nATOM 2700 N ASN C 68 -16.541 17.536 11.125 1.00 19.52 N \nATOM 2701 CA ASN C 68 -15.765 18.613 11.088 1.00 21.49 C \nATOM 2702 C ASN C 68 -14.901 18.833 9.858 1.00 19.25 C \nATOM 2703 O ASN C 68 -14.653 20.197 9.353 1.00 22.73 O \nATOM 2704 CB ASN C 68 -14.964 18.621 12.362 1.00 16.47 C \nATOM 2705 CG ASN C 68 -13.974 19.880 12.584 1.00 43.34 C \nATOM 2706 OD1 ASN C 68 -14.128 20.746 12.326 1.00 49.22 O \nATOM 2707 ND2 ASN C 68 -12.524 19.654 13.058 1.00 50.67 N \nATOM 2708 N ALA C 69 -14.378 17.793 9.402 1.00 16.22 N \nATOM 2709 CA ALA C 69 -13.526 17.929 8.006 1.00 15.27 C \nATOM 2710 C ALA C 69 -14.531 18.551 6.897 1.00 20.32 C \nATOM 2711 O ALA C 69 -13.858 19.250 6.103 1.00 22.38 O \nATOM 2712 CB ALA C 69 -12.891 16.615 7.759 1.00 15.52 C \nATOM 2713 N VAL C 70 -15.649 17.853 6.837 1.00 18.62 N \nATOM 2714 CA VAL C 70 -16.708 18.432 5.673 1.00 21.72 C \nATOM 2715 C VAL C 70 -16.947 20.121 6.025 1.00 33.94 C \nATOM 2716 O VAL C 70 -16.795 20.608 4.872 1.00 26.93 O \nATOM 2717 CB VAL C 70 -17.884 17.598 5.765 1.00 16.50 C \nATOM 2718 CG1 VAL C 70 -18.759 18.120 4.709 1.00 19.06 C \nATOM 2719 CG2 VAL C 70 -17.623 16.139 5.358 1.00 16.14 C \nATOM 2720 N ALA C 71 -17.135 20.362 6.965 1.00 27.30 N \nATOM 2721 CA ALA C 71 -17.392 21.922 7.494 1.00 22.92 C \nATOM 2722 C ALA C 71 -16.435 22.534 6.896 1.00 25.79 C \nATOM 2723 O ALA C 71 -16.374 23.836 6.718 1.00 24.88 O \nATOM 2724 CB ALA C 71 -17.865 21.980 8.684 1.00 26.73 C \nATOM 2725 N HIS C 72 -15.134 22.254 6.980 1.00 25.11 N \nATOM 2726 CA HIS C 72 -13.948 22.613 6.662 1.00 31.54 C \nATOM 2727 C HIS C 72 -13.174 22.493 5.762 1.00 23.73 C \nATOM 2728 O HIS C 72 -11.739 22.306 5.638 1.00 26.60 O \nATOM 2729 CB HIS C 72 -12.834 22.798 8.133 1.00 34.18 C \nATOM 2730 CG HIS C 72 -13.458 23.235 9.080 1.00 46.84 C \nATOM 2731 ND1 HIS C 72 -13.546 24.937 9.646 1.00 41.84 N \nATOM 2732 CD2 HIS C 72 -14.636 22.949 10.155 1.00 36.64 C \nATOM 2733 CE1 HIS C 72 -14.088 24.896 10.559 1.00 46.81 C \nATOM 2734 NE2 HIS C 72 -14.920 23.926 11.193 1.00 49.65 N \nATOM 2735 N VAL C 73 -13.783 21.917 4.647 1.00 19.28 N \nATOM 2736 CA VAL C 73 -13.123 21.287 3.673 1.00 19.45 C \nATOM 2737 C VAL C 73 -11.827 22.122 2.987 1.00 29.84 C \nATOM 2738 O VAL C 73 -10.987 21.361 2.509 1.00 35.51 O \nATOM 2739 CB VAL C 73 -14.122 20.427 2.448 1.00 30.11 C \nATOM 2740 CG1 VAL C 73 -14.780 21.629 2.180 1.00 33.72 C \nATOM 2741 CG2 VAL C 73 -13.307 19.397 1.916 1.00 28.74 C \nATOM 2742 N ASP C 74 -12.046 23.454 3.145 1.00 28.51 N \nATOM 2743 CA ASP C 74 -10.850 24.295 2.500 1.00 28.33 C \nATOM 2744 C ASP C 74 -9.537 24.483 3.294 1.00 41.00 C \nATOM 2745 O ASP C 74 -8.999 25.130 2.953 1.00 39.68 O \nATOM 2746 CB ASP C 74 -11.641 25.551 2.038 1.00 34.16 C \nATOM 2747 CG ASP C 74 -12.636 25.691 1.138 1.00 52.11 C \nATOM 2748 OD1 ASP C 74 -12.809 24.845 -0.109 1.00 41.95 O \nATOM 2749 OD2 ASP C 74 -13.725 26.027 1.050 1.00 57.27 O \nATOM 2750 N ASP C 75 -9.900 24.071 4.497 1.00 29.36 N \nATOM 2751 CA ASP C 75 -8.638 24.283 5.628 1.00 35.73 C \nATOM 2752 C ASP C 75 -9.022 23.128 6.558 1.00 33.10 C \nATOM 2753 O ASP C 75 -8.649 23.257 7.697 1.00 33.04 O \nATOM 2754 CB ASP C 75 -9.160 25.604 6.376 1.00 60.97 C \nATOM 2755 CG ASP C 75 -8.310 26.492 7.214 1.00 66.84 C \nATOM 2756 OD1 ASP C 75 -7.090 26.471 6.833 1.00 48.92 O \nATOM 2757 OD2 ASP C 75 -9.269 26.482 8.164 1.00 62.98 O \nATOM 2758 N MET C 76 -8.644 21.799 5.775 1.00 27.58 N \nATOM 2759 CA MET C 76 -8.452 20.656 6.738 1.00 27.89 C \nATOM 2760 C MET C 76 -7.374 20.534 7.506 1.00 27.58 C \nATOM 2761 O MET C 76 -7.529 20.166 8.646 1.00 20.50 O \nATOM 2762 CB MET C 76 -8.792 19.438 5.724 1.00 26.12 C \nATOM 2763 CG MET C 76 -10.257 19.383 5.400 1.00 43.36 C \nATOM 2764 SD MET C 76 -10.271 17.473 4.652 1.00 37.03 S \nATOM 2765 CE MET C 76 -9.415 17.721 3.291 1.00 44.39 C \nATOM 2766 N PRO C 77 -6.212 20.856 6.950 1.00 20.45 N \nATOM 2767 CA PRO C 77 -5.120 20.876 8.013 1.00 25.45 C \nATOM 2768 C PRO C 77 -5.008 21.386 9.255 1.00 36.43 C \nATOM 2769 O PRO C 77 -4.686 20.931 10.357 1.00 30.57 O \nATOM 2770 CB PRO C 77 -3.910 21.274 7.011 1.00 26.13 C \nATOM 2771 CG PRO C 77 -4.232 21.298 5.608 1.00 24.41 C \nATOM 2772 CD PRO C 77 -5.794 21.507 5.765 1.00 18.39 C \nATOM 2773 N ASN C 78 -5.556 22.597 9.438 1.00 27.78 N \nATOM 2774 CA ASN C 78 -6.067 23.245 10.604 1.00 53.47 C \nATOM 2775 C ASN C 78 -6.714 22.831 11.450 1.00 25.06 C \nATOM 2776 O ASN C 78 -6.836 22.551 12.629 1.00 27.11 O \nATOM 2777 CB ASN C 78 -5.848 24.913 10.378 1.00 49.62 C \nATOM 2778 CG ASN C 78 -5.937 25.817 11.891 1.00 27.09 C \nATOM 2779 OD1 ASN C 78 -5.094 25.489 12.673 1.00 25.78 O \nATOM 2780 ND2 ASN C 78 -7.164 26.163 12.327 1.00 30.98 N \nATOM 2781 N ALA C 79 -8.038 22.510 10.822 1.00 21.32 N \nATOM 2782 CA ALA C 79 -9.063 21.943 11.591 1.00 21.47 C \nATOM 2783 C ALA C 79 -8.803 20.510 12.317 1.00 24.81 C \nATOM 2784 O ALA C 79 -9.440 20.242 13.323 1.00 25.13 O \nATOM 2785 CB ALA C 79 -10.333 21.459 10.764 1.00 25.42 C \nATOM 2786 N LEU C 80 -8.034 19.757 11.542 1.00 14.71 N \nATOM 2787 CA LEU C 80 -7.693 18.364 12.080 1.00 14.80 C \nATOM 2788 C LEU C 80 -6.147 18.320 12.632 1.00 13.69 C \nATOM 2789 O LEU C 80 -5.765 17.251 13.012 1.00 17.02 O \nATOM 2790 CB LEU C 80 -7.618 17.425 10.975 1.00 23.31 C \nATOM 2791 CG LEU C 80 -9.017 17.241 10.096 1.00 28.90 C \nATOM 2792 CD1 LEU C 80 -8.888 16.179 9.066 1.00 22.59 C \nATOM 2793 CD2 LEU C 80 -9.912 16.862 11.126 1.00 28.24 C \nATOM 2794 N SER C 81 -5.642 19.595 13.022 1.00 15.20 N \nATOM 2795 CA SER C 81 -4.176 19.598 13.532 1.00 16.69 C \nATOM 2796 C SER C 81 -4.082 18.751 14.821 1.00 15.66 C \nATOM 2797 O SER C 81 -3.121 18.036 14.913 1.00 18.30 O \nATOM 2798 CB SER C 81 -4.200 21.212 13.927 1.00 20.04 C \nATOM 2799 OG SER C 81 -2.662 21.194 13.956 1.00 27.86 O \nATOM 2800 N ALA C 82 -4.975 18.951 15.740 1.00 16.14 N \nATOM 2801 CA ALA C 82 -4.666 18.152 16.940 1.00 27.63 C \nATOM 2802 C ALA C 82 -4.666 16.766 16.844 1.00 26.48 C \nATOM 2803 O ALA C 82 -4.201 15.804 17.443 1.00 22.53 O \nATOM 2804 CB ALA C 82 -5.631 18.625 18.033 1.00 26.01 C \nATOM 2805 N LEU C 83 -5.794 16.171 15.738 1.00 16.69 N \nATOM 2806 CA LEU C 83 -5.833 14.767 15.713 1.00 11.24 C \nATOM 2807 C LEU C 83 -4.721 14.342 14.699 1.00 14.18 C \nATOM 2808 O LEU C 83 -4.218 13.107 15.018 1.00 18.82 O \nATOM 2809 CB LEU C 83 -7.049 14.621 14.641 1.00 19.57 C \nATOM 2810 CG LEU C 83 -8.323 14.343 15.598 1.00 31.08 C \nATOM 2811 CD1 LEU C 83 -9.453 13.945 14.510 1.00 37.56 C \nATOM 2812 CD2 LEU C 83 -8.174 13.408 16.783 1.00 31.25 C \nATOM 2813 N SER C 84 -4.154 15.133 13.918 1.00 17.80 N \nATOM 2814 CA SER C 84 -2.888 14.776 13.267 1.00 16.31 C \nATOM 2815 C SER C 84 -1.740 14.590 14.181 1.00 16.72 C \nATOM 2816 O SER C 84 -0.882 13.728 14.196 1.00 20.08 O \nATOM 2817 CB SER C 84 -1.928 15.701 12.069 1.00 25.74 C \nATOM 2818 OG SER C 84 -2.988 16.059 11.690 1.00 36.74 O \nATOM 2819 N ASP C 85 -1.671 15.596 15.245 1.00 14.56 N \nATOM 2820 CA ASP C 85 -0.682 15.299 16.354 1.00 16.51 C \nATOM 2821 C ASP C 85 -0.794 14.103 17.109 1.00 12.46 C \nATOM 2822 O ASP C 85 0.064 13.405 17.411 1.00 15.88 O \nATOM 2823 CB ASP C 85 -0.758 16.459 17.195 1.00 24.70 C \nATOM 2824 CG ASP C 85 -0.167 17.721 16.629 1.00 34.11 C \nATOM 2825 OD1 ASP C 85 0.446 17.900 15.796 1.00 25.15 O \nATOM 2826 OD2 ASP C 85 -0.625 18.754 17.406 1.00 33.76 O \nATOM 2827 N LEU C 86 -2.190 13.771 17.337 1.00 12.70 N \nATOM 2828 CA LEU C 86 -2.467 12.693 18.111 1.00 16.53 C \nATOM 2829 C LEU C 86 -2.015 11.303 17.695 1.00 14.13 C \nATOM 2830 O LEU C 86 -1.425 10.432 18.116 1.00 17.79 O \nATOM 2831 CB LEU C 86 -3.980 12.638 18.447 1.00 18.93 C \nATOM 2832 CG LEU C 86 -4.506 11.657 19.521 1.00 29.36 C \nATOM 2833 CD1 LEU C 86 -3.802 11.791 20.879 1.00 25.18 C \nATOM 2834 CD2 LEU C 86 -5.938 11.585 19.602 1.00 37.62 C \nATOM 2835 N HIS C 87 -2.350 11.290 16.308 1.00 15.64 N \nATOM 2836 CA HIS C 87 -2.196 9.988 15.684 1.00 15.27 C \nATOM 2837 C HIS C 87 -0.432 9.776 15.294 1.00 11.96 C \nATOM 2838 O HIS C 87 -0.010 8.655 15.509 1.00 15.54 O \nATOM 2839 CB HIS C 87 -2.877 9.761 14.248 1.00 15.31 C \nATOM 2840 CG HIS C 87 -4.370 9.569 14.496 1.00 12.16 C \nATOM 2841 ND1 HIS C 87 -5.204 10.514 14.931 1.00 15.96 N \nATOM 2842 CD2 HIS C 87 -5.162 8.339 14.571 1.00 14.58 C \nATOM 2843 CE1 HIS C 87 -6.508 9.921 15.132 1.00 13.46 C \nATOM 2844 NE2 HIS C 87 -6.403 8.796 14.850 1.00 17.27 N \nATOM 2845 N ALA C 88 0.106 11.030 15.024 1.00 14.25 N \nATOM 2846 CA ALA C 88 1.440 11.027 14.747 1.00 15.37 C \nATOM 2847 C ALA C 88 2.402 10.439 15.994 1.00 19.72 C \nATOM 2848 O ALA C 88 3.419 9.888 15.742 1.00 18.60 O \nATOM 2849 CB ALA C 88 2.009 12.263 14.095 1.00 17.41 C \nATOM 2850 N HIS C 89 2.139 11.270 17.065 1.00 17.52 N \nATOM 2851 CA HIS C 89 2.856 11.246 18.393 1.00 20.01 C \nATOM 2852 C HIS C 89 2.445 10.295 19.376 1.00 19.52 C \nATOM 2853 O HIS C 89 3.400 9.856 20.127 1.00 22.69 O \nATOM 2854 CB HIS C 89 3.204 12.750 18.766 1.00 26.82 C \nATOM 2855 CG HIS C 89 3.898 13.462 17.550 1.00 23.76 C \nATOM 2856 ND1 HIS C 89 5.028 13.110 16.879 1.00 28.14 N \nATOM 2857 CD2 HIS C 89 3.344 14.574 17.213 1.00 25.55 C \nATOM 2858 CE1 HIS C 89 4.845 14.030 16.064 1.00 32.36 C \nATOM 2859 NE2 HIS C 89 4.173 15.010 16.064 1.00 29.26 N \nATOM 2860 N LYS C 90 1.340 9.800 19.443 1.00 16.72 N \nATOM 2861 CA LYS C 90 0.718 9.223 20.440 1.00 20.32 C \nATOM 2862 C LYS C 90 0.299 7.707 20.002 1.00 20.91 C \nATOM 2863 O LYS C 90 0.862 6.631 20.320 1.00 23.22 O \nATOM 2864 CB LYS C 90 -0.138 9.844 21.447 1.00 20.81 C \nATOM 2865 CG LYS C 90 -0.560 8.580 22.285 1.00 29.14 C \nATOM 2866 CD LYS C 90 -1.751 9.734 23.205 1.00 67.74 C \nATOM 2867 CE LYS C 90 -1.793 8.441 24.607 1.00 66.29 C \nATOM 2868 NZ LYS C 90 -1.676 10.047 25.898 1.00 56.99 N \nATOM 2869 N LEU C 91 -0.852 7.689 19.140 1.00 13.37 N \nATOM 2870 CA LEU C 91 -1.388 6.384 18.683 1.00 10.47 C \nATOM 2871 C LEU C 91 -0.395 5.670 17.757 1.00 15.87 C \nATOM 2872 O LEU C 91 -0.337 4.504 17.810 1.00 17.45 O \nATOM 2873 CB LEU C 91 -2.734 6.916 18.060 1.00 11.80 C \nATOM 2874 CG LEU C 91 -3.503 7.677 18.936 1.00 14.59 C \nATOM 2875 CD1 LEU C 91 -4.817 8.063 18.135 1.00 18.31 C \nATOM 2876 CD2 LEU C 91 -3.927 6.656 20.006 1.00 19.42 C \nATOM 2877 N ARG C 92 0.163 6.386 16.757 1.00 17.30 N \nATOM 2878 CA ARG C 92 1.225 5.888 15.973 1.00 16.69 C \nATOM 2879 C ARG C 92 0.801 4.590 15.144 1.00 18.80 C \nATOM 2880 O ARG C 92 1.289 3.690 14.985 1.00 19.26 O \nATOM 2881 CB ARG C 92 2.462 5.556 16.835 1.00 13.64 C \nATOM 2882 CG ARG C 92 3.207 6.871 17.042 1.00 14.42 C \nATOM 2883 CD ARG C 92 4.320 6.680 18.089 1.00 27.16 C \nATOM 2884 NE ARG C 92 4.955 7.507 17.826 1.00 44.94 N \nATOM 2885 CZ ARG C 92 5.808 6.749 20.563 1.00 38.22 C \nATOM 2886 NH1 ARG C 92 4.053 6.376 21.084 1.00 33.94 N \nATOM 2887 NH2 ARG C 92 6.026 7.349 19.817 1.00 48.21 N \nATOM 2888 N VAL C 93 -0.511 4.844 14.546 1.00 13.36 N \nATOM 2889 CA VAL C 93 -1.122 3.790 13.672 1.00 14.31 C \nATOM 2890 C VAL C 93 -0.425 3.861 12.310 1.00 12.63 C \nATOM 2891 O VAL C 93 -0.266 4.875 11.618 1.00 14.78 O \nATOM 2892 CB VAL C 93 -2.622 4.322 13.422 1.00 8.72 C \nATOM 2893 CG1 VAL C 93 -3.298 3.413 12.409 1.00 14.83 C \nATOM 2894 CG2 VAL C 93 -3.256 4.402 14.761 1.00 15.34 C \nATOM 2895 N ASP C 94 -0.069 2.672 11.865 1.00 14.84 N \nATOM 2896 CA ASP C 94 0.516 2.634 10.645 1.00 17.19 C \nATOM 2897 C ASP C 94 -0.337 3.187 9.492 1.00 13.94 C \nATOM 2898 O ASP C 94 -1.496 2.844 9.436 1.00 13.55 O \nATOM 2899 CB ASP C 94 1.001 1.175 10.166 1.00 19.19 C \nATOM 2900 CG ASP C 94 2.066 1.114 9.015 1.00 25.98 C \nATOM 2901 OD1 ASP C 94 3.132 1.101 9.167 1.00 23.44 O \nATOM 2902 OD2 ASP C 94 1.457 1.246 7.818 1.00 20.10 O \nATOM 2903 N PRO C 95 0.336 3.997 8.656 1.00 13.43 N \nATOM 2904 CA PRO C 95 -0.533 4.680 7.482 1.00 16.10 C \nATOM 2905 C PRO C 95 -1.120 3.788 6.667 1.00 11.12 C \nATOM 2906 O PRO C 95 -2.331 4.229 6.243 1.00 14.55 O \nATOM 2907 CB PRO C 95 0.512 5.399 6.750 1.00 19.09 C \nATOM 2908 CG PRO C 95 1.437 5.610 7.677 1.00 18.28 C \nATOM 2909 CD PRO C 95 1.704 4.489 8.616 1.00 15.64 C \nATOM 2910 N VAL C 96 -0.975 2.426 6.418 1.00 15.60 N \nATOM 2911 CA VAL C 96 -1.688 1.553 5.597 1.00 13.24 C \nATOM 2912 C VAL C 96 -3.093 1.373 6.108 1.00 11.50 C \nATOM 2913 O VAL C 96 -4.125 1.168 5.337 1.00 13.19 O \nATOM 2914 CB VAL C 96 -0.963 0.166 5.595 1.00 20.64 C \nATOM 2915 CG1 VAL C 96 0.380 0.545 5.130 1.00 37.75 C \nATOM 2916 CG2 VAL C 96 -0.986 -0.723 6.614 1.00 28.85 C \nATOM 2917 N ASN C 97 -3.362 1.525 7.446 1.00 9.54 N \nATOM 2918 CA ASN C 97 -4.626 1.297 7.971 1.00 11.68 C \nATOM 2919 C ASN C 97 -5.641 2.261 7.562 1.00 9.63 C \nATOM 2920 O ASN C 97 -6.898 1.950 7.745 1.00 9.95 O \nATOM 2921 CB ASN C 97 -4.431 1.174 9.336 1.00 13.42 C \nATOM 2922 CG ASN C 97 -3.599 -0.084 9.836 1.00 14.06 C \nATOM 2923 OD1 ASN C 97 -3.997 -1.327 9.652 1.00 8.45 O \nATOM 2924 ND2 ASN C 97 -2.374 0.157 10.197 1.00 18.92 N \nATOM 2925 N PHE C 98 -5.236 3.438 7.306 1.00 11.20 N \nATOM 2926 CA PHE C 98 -6.082 4.528 6.931 1.00 10.00 C \nATOM 2927 C PHE C 98 -6.998 4.116 5.628 1.00 12.29 C \nATOM 2928 O PHE C 98 -8.203 4.405 5.580 1.00 11.85 O \nATOM 2929 CB PHE C 98 -5.520 5.917 6.784 1.00 11.84 C \nATOM 2930 CG PHE C 98 -4.966 6.392 8.161 1.00 10.85 C \nATOM 2931 CD1 PHE C 98 -5.796 7.234 8.908 1.00 20.50 C \nATOM 2932 CD2 PHE C 98 -3.900 5.913 8.688 1.00 15.66 C \nATOM 2933 CE1 PHE C 98 -5.555 7.714 10.141 1.00 25.62 C \nATOM 2934 CE2 PHE C 98 -3.735 6.528 10.021 1.00 23.17 C \nATOM 2935 CZ PHE C 98 -4.378 7.442 10.790 1.00 16.17 C \nATOM 2936 N LYS C 99 -6.268 3.417 4.783 1.00 12.40 N \nATOM 2937 CA LYS C 99 -6.999 2.958 3.593 1.00 16.89 C \nATOM 2938 C LYS C 99 -8.208 2.150 3.790 1.00 16.36 C \nATOM 2939 O LYS C 99 -9.081 1.954 3.131 1.00 12.00 O \nATOM 2940 CB LYS C 99 -5.965 2.519 2.404 1.00 37.75 C \nATOM 2941 CG LYS C 99 -5.634 1.867 2.299 1.00 60.42 C \nATOM 2942 CD LYS C 99 -4.523 1.328 0.960 1.00 80.12 C \nATOM 2943 CE LYS C 99 -5.145 -0.811 1.345 1.00 54.41 C \nATOM 2944 NZ LYS C 99 -4.072 -1.896 0.975 1.00 73.17 N \nATOM 2945 N LEU C 100 -7.771 1.248 4.812 1.00 11.58 N \nATOM 2946 CA LEU C 100 -8.668 0.083 5.298 1.00 10.08 C \nATOM 2947 C LEU C 100 -9.923 0.739 5.824 1.00 15.81 C \nATOM 2948 O LEU C 100 -11.033 0.328 5.495 1.00 12.64 O \nATOM 2949 CB LEU C 100 -7.919 -0.962 6.095 1.00 11.52 C \nATOM 2950 CG LEU C 100 -6.700 -1.456 5.659 1.00 12.29 C \nATOM 2951 CD1 LEU C 100 -6.140 -2.487 6.602 1.00 13.43 C \nATOM 2952 CD2 LEU C 100 -6.937 -2.037 4.366 1.00 20.82 C \nATOM 2953 N LEU C 101 -9.764 1.698 6.763 1.00 9.97 N \nATOM 2954 CA LEU C 101 -10.983 2.177 7.355 1.00 11.48 C \nATOM 2955 C LEU C 101 -11.756 3.062 6.216 1.00 15.63 C \nATOM 2956 O LEU C 101 -12.976 2.978 6.299 1.00 14.14 O \nATOM 2957 CB LEU C 101 -10.599 3.208 8.498 1.00 14.89 C \nATOM 2958 CG LEU C 101 -11.670 3.902 9.072 1.00 22.22 C \nATOM 2959 CD1 LEU C 101 -12.818 2.883 9.487 1.00 22.49 C \nATOM 2960 CD2 LEU C 101 -11.241 4.642 10.285 1.00 23.89 C \nATOM 2961 N SER C 102 -11.033 3.737 5.313 1.00 13.80 N \nATOM 2962 CA SER C 102 -11.714 4.605 4.376 1.00 7.27 C \nATOM 2963 C SER C 102 -12.532 3.565 3.508 1.00 8.13 C \nATOM 2964 O SER C 102 -13.716 4.048 3.196 1.00 14.48 O \nATOM 2965 CB SER C 102 -10.627 5.223 3.513 1.00 12.53 C \nATOM 2966 OG SER C 102 -9.908 6.246 4.205 1.00 16.99 O \nATOM 2967 N HIS C 103 -12.013 2.448 3.076 1.00 9.47 N \nATOM 2968 CA HIS C 103 -12.856 1.553 2.231 1.00 7.87 C \nATOM 2969 C HIS C 103 -13.969 1.179 3.005 1.00 9.96 C \nATOM 2970 O HIS C 103 -15.145 1.064 2.463 1.00 11.06 O \nATOM 2971 CB HIS C 103 -12.045 0.334 2.007 1.00 13.28 C \nATOM 2972 CG HIS C 103 -12.687 -0.723 1.251 1.00 12.69 C \nATOM 2973 ND1 HIS C 103 -12.940 -2.084 2.021 1.00 13.59 N \nATOM 2974 CD2 HIS C 103 -13.286 -0.768 0.111 1.00 11.80 C \nATOM 2975 CE1 HIS C 103 -13.607 -2.702 0.895 1.00 18.03 C \nATOM 2976 NE2 HIS C 103 -13.846 -2.052 -0.281 1.00 12.75 N \nATOM 2977 N CYS C 104 -13.956 0.809 4.281 1.00 11.32 N \nATOM 2978 CA CYS C 104 -15.102 0.402 5.220 1.00 10.36 C \nATOM 2979 C CYS C 104 -16.128 1.576 5.312 1.00 10.40 C \nATOM 2980 O CYS C 104 -17.326 1.230 5.408 1.00 13.45 O \nATOM 2981 CB CYS C 104 -14.679 -0.210 6.511 1.00 10.60 C \nATOM 2982 SG CYS C 104 -13.758 -1.766 6.256 1.00 14.84 S \nATOM 2983 N LEU C 105 -15.610 2.759 5.400 1.00 7.19 N \nATOM 2984 CA LEU C 105 -16.550 3.718 5.401 1.00 7.94 C \nATOM 2985 C LEU C 105 -17.308 3.811 4.064 1.00 12.20 C \nATOM 2986 O LEU C 105 -18.557 4.127 4.121 1.00 10.34 O \nATOM 2987 CB LEU C 105 -15.878 5.040 5.656 1.00 21.49 C \nATOM 2988 CG LEU C 105 -16.527 6.202 6.207 1.00 44.61 C \nATOM 2989 CD1 LEU C 105 -16.548 5.934 7.976 1.00 29.90 C \nATOM 2990 CD2 LEU C 105 -14.638 7.055 6.645 1.00 67.41 C \nATOM 2991 N LEU C 106 -16.563 3.801 3.055 1.00 12.01 N \nATOM 2992 CA LEU C 106 -17.399 3.653 1.720 1.00 11.59 C \nATOM 2993 C LEU C 106 -18.331 2.701 1.716 1.00 13.18 C \nATOM 2994 O LEU C 106 -19.445 3.007 1.174 1.00 13.67 O \nATOM 2995 CB LEU C 106 -16.393 3.784 0.463 1.00 15.01 C \nATOM 2996 CG LEU C 106 -15.665 4.920 0.043 1.00 26.98 C \nATOM 2997 CD1 LEU C 106 -14.786 4.477 -0.938 1.00 27.15 C \nATOM 2998 CD2 LEU C 106 -16.427 6.222 -0.197 1.00 28.82 C \nATOM 2999 N VAL C 107 -18.135 1.497 2.015 1.00 9.69 N \nATOM 3000 CA VAL C 107 -18.836 0.268 2.127 1.00 13.59 C \nATOM 3001 C VAL C 107 -20.197 0.605 2.883 1.00 17.84 C \nATOM 3002 O VAL C 107 -21.451 0.519 2.577 1.00 16.17 O \nATOM 3003 CB VAL C 107 -18.247 -1.024 2.534 1.00 6.66 C \nATOM 3004 CG1 VAL C 107 -19.313 -1.975 2.757 1.00 10.41 C \nATOM 3005 CG2 VAL C 107 -17.243 -1.377 1.493 1.00 9.95 C \nATOM 3006 N THR C 108 -20.022 1.317 4.069 1.00 12.50 N \nATOM 3007 CA THR C 108 -21.156 1.586 4.961 1.00 12.00 C \nATOM 3008 C THR C 108 -22.004 2.672 4.235 1.00 8.53 C \nATOM 3009 O THR C 108 -23.266 2.600 4.430 1.00 13.95 O \nATOM 3010 CB THR C 108 -20.489 2.175 6.313 1.00 10.15 C \nATOM 3011 OG1 THR C 108 -19.618 1.211 6.782 1.00 10.65 O \nATOM 3012 CG2 THR C 108 -21.574 2.581 7.303 1.00 9.30 C \nATOM 3013 N LEU C 109 -21.432 3.696 3.675 1.00 9.01 N \nATOM 3014 CA LEU C 109 -22.256 4.765 2.941 1.00 9.31 C \nATOM 3015 C LEU C 109 -23.120 4.001 2.078 1.00 15.85 C \nATOM 3016 O LEU C 109 -24.157 4.405 1.752 1.00 14.26 O \nATOM 3017 CB LEU C 109 -21.296 5.848 2.566 1.00 11.02 C \nATOM 3018 CG LEU C 109 -20.716 6.843 3.619 1.00 19.91 C \nATOM 3019 CD1 LEU C 109 -19.558 7.677 2.954 1.00 29.96 C \nATOM 3020 CD2 LEU C 109 -21.630 7.225 4.484 1.00 27.29 C \nATOM 3021 N ALA C 110 -22.355 3.185 1.097 1.00 14.51 N \nATOM 3022 CA ALA C 110 -22.975 2.438 -0.100 1.00 13.69 C \nATOM 3023 C ALA C 110 -24.179 1.916 0.467 1.00 24.66 C \nATOM 3024 O ALA C 110 -25.339 1.691 -0.205 1.00 18.31 O \nATOM 3025 CB ALA C 110 -21.958 1.541 -0.721 1.00 13.14 C \nATOM 3026 N ALA C 111 -24.108 1.069 1.636 1.00 17.30 N \nATOM 3027 CA ALA C 111 -25.131 0.205 2.227 1.00 14.98 C \nATOM 3028 C ALA C 111 -26.406 1.141 2.649 1.00 17.59 C \nATOM 3029 O ALA C 111 -27.374 0.392 2.964 1.00 18.70 O \nATOM 3030 CB ALA C 111 -24.528 -0.603 3.334 1.00 14.01 C \nATOM 3031 N HIS C 112 -26.145 2.311 3.092 1.00 17.57 N \nATOM 3032 CA HIS C 112 -27.157 3.218 3.684 1.00 17.81 C \nATOM 3033 C HIS C 112 -27.592 4.143 2.662 1.00 23.35 C \nATOM 3034 O HIS C 112 -28.643 4.846 3.027 1.00 25.70 O \nATOM 3035 CB HIS C 112 -26.632 3.907 4.985 1.00 19.09 C \nATOM 3036 CG HIS C 112 -26.731 2.953 5.878 1.00 25.33 C \nATOM 3037 ND1 HIS C 112 -25.315 2.095 6.535 1.00 35.05 N \nATOM 3038 CD2 HIS C 112 -27.507 2.446 6.914 1.00 26.57 C \nATOM 3039 CE1 HIS C 112 -25.696 1.397 7.484 1.00 18.65 C \nATOM 3040 NE2 HIS C 112 -27.041 1.550 7.786 1.00 32.92 N \nATOM 3041 N LEU C 113 -27.112 4.669 1.736 1.00 23.20 N \nATOM 3042 CA LEU C 113 -27.336 5.646 0.694 1.00 19.73 C \nATOM 3043 C LEU C 113 -27.527 4.917 -0.780 1.00 24.44 C \nATOM 3044 O LEU C 113 -26.931 5.709 -1.436 1.00 27.49 O \nATOM 3045 CB LEU C 113 -26.346 6.534 0.722 1.00 30.36 C \nATOM 3046 CG LEU C 113 -26.291 7.305 1.871 1.00 29.78 C \nATOM 3047 CD1 LEU C 113 -24.949 8.197 1.187 1.00 35.69 C \nATOM 3048 CD2 LEU C 113 -27.165 7.743 2.593 1.00 47.79 C \nATOM 3049 N PRO C 114 -28.533 4.269 -1.071 1.00 23.63 N \nATOM 3050 CA PRO C 114 -28.972 3.222 -2.364 1.00 26.62 C \nATOM 3051 C PRO C 114 -29.185 4.694 -3.555 1.00 35.32 C \nATOM 3052 O PRO C 114 -28.033 5.030 -4.238 1.00 38.93 O \nATOM 3053 CB PRO C 114 -29.692 2.344 -1.692 1.00 32.82 C \nATOM 3054 CG PRO C 114 -30.705 3.466 -1.031 1.00 48.45 C \nATOM 3055 CD PRO C 114 -29.572 3.964 0.093 1.00 44.41 C \nATOM 3056 N ALA C 115 -29.614 5.816 -3.110 1.00 34.13 N \nATOM 3057 CA ALA C 115 -29.733 6.788 -3.943 1.00 25.13 C \nATOM 3058 C ALA C 115 -28.814 7.547 -4.176 1.00 23.70 C \nATOM 3059 O ALA C 115 -28.484 8.189 -5.293 1.00 28.59 O \nATOM 3060 CB ALA C 115 -31.178 7.688 -4.040 1.00 49.66 C \nATOM 3061 N GLU C 116 -27.955 7.979 -3.256 1.00 19.87 N \nATOM 3062 CA GLU C 116 -26.996 9.192 -3.337 1.00 15.46 C \nATOM 3063 C GLU C 116 -25.546 8.615 -3.591 1.00 17.63 C \nATOM 3064 O GLU C 116 -24.903 9.456 -4.305 1.00 21.65 O \nATOM 3065 CB GLU C 116 -26.603 9.453 -1.769 1.00 24.21 C \nATOM 3066 CG GLU C 116 -28.465 8.862 -0.493 1.00 64.07 C \nATOM 3067 CD GLU C 116 -28.940 10.160 -0.964 1.00 64.09 C \nATOM 3068 OE1 GLU C 116 -28.783 10.922 -1.780 1.00 59.54 O \nATOM 3069 OE2 GLU C 116 -30.228 9.634 -0.550 1.00 58.51 O \nATOM 3070 N PHE C 117 -25.343 7.424 -3.452 1.00 18.06 N \nATOM 3071 CA PHE C 117 -24.055 6.750 -3.919 1.00 15.96 C \nATOM 3072 C PHE C 117 -23.837 6.451 -5.366 1.00 17.62 C \nATOM 3073 O PHE C 117 -23.697 5.333 -5.682 1.00 20.40 O \nATOM 3074 CB PHE C 117 -23.795 5.597 -3.019 1.00 11.69 C \nATOM 3075 CG PHE C 117 -22.482 5.073 -2.755 1.00 15.94 C \nATOM 3076 CD1 PHE C 117 -21.516 5.939 -2.024 1.00 20.23 C \nATOM 3077 CD2 PHE C 117 -21.879 3.939 -3.352 1.00 18.29 C \nATOM 3078 CE1 PHE C 117 -20.010 5.429 -1.856 1.00 21.74 C \nATOM 3079 CE2 PHE C 117 -20.499 3.543 -3.388 1.00 15.69 C \nATOM 3080 CZ PHE C 117 -19.734 4.357 -2.542 1.00 19.08 C \nATOM 3081 N THR C 118 -23.888 7.554 -6.187 1.00 16.36 N \nATOM 3082 CA THR C 118 -23.750 7.200 -7.579 1.00 24.73 C \nATOM 3083 C THR C 118 -22.162 7.085 -7.979 1.00 20.24 C \nATOM 3084 O THR C 118 -21.404 7.258 -6.938 1.00 17.57 O \nATOM 3085 CB THR C 118 -23.989 8.809 -8.229 1.00 24.50 C \nATOM 3086 OG1 THR C 118 -25.423 9.053 -8.024 1.00 43.24 O \nATOM 3087 CG2 THR C 118 -23.399 9.727 -8.021 1.00 20.86 C \nATOM 3088 N PRO C 119 -21.965 6.771 -8.980 1.00 16.01 N \nATOM 3089 CA PRO C 119 -20.523 6.700 -9.434 1.00 19.05 C \nATOM 3090 C PRO C 119 -19.780 7.932 -9.012 1.00 19.72 C \nATOM 3091 O PRO C 119 -18.600 7.893 -8.606 1.00 14.74 O \nATOM 3092 CB PRO C 119 -20.464 6.235 -10.815 1.00 21.12 C \nATOM 3093 CG PRO C 119 -21.872 5.425 -11.078 1.00 19.58 C \nATOM 3094 CD PRO C 119 -22.940 6.131 -10.122 1.00 19.86 C \nATOM 3095 N ALA C 120 -20.252 9.094 -9.502 1.00 19.86 N \nATOM 3096 CA ALA C 120 -19.548 10.276 -9.334 1.00 18.74 C \nATOM 3097 C ALA C 120 -19.388 10.637 -7.832 1.00 10.87 C \nATOM 3098 O ALA C 120 -18.248 11.251 -7.450 1.00 14.38 O \nATOM 3099 CB ALA C 120 -20.260 11.491 -9.979 1.00 23.51 C \nATOM 3100 N VAL C 121 -20.385 10.350 -7.040 1.00 15.38 N \nATOM 3101 CA VAL C 121 -20.425 10.526 -5.562 1.00 17.86 C \nATOM 3102 C VAL C 121 -19.282 9.640 -4.960 1.00 13.56 C \nATOM 3103 O VAL C 121 -18.551 10.181 -4.182 1.00 14.98 O \nATOM 3104 CB VAL C 121 -21.712 10.598 -4.961 1.00 16.82 C \nATOM 3105 CG1 VAL C 121 -21.586 10.574 -3.474 1.00 15.23 C \nATOM 3106 CG2 VAL C 121 -22.399 11.837 -5.508 1.00 18.21 C \nATOM 3107 N HIS C 122 -19.274 8.429 -5.423 1.00 13.62 N \nATOM 3108 CA HIS C 122 -18.258 7.352 -4.974 1.00 13.41 C \nATOM 3109 C HIS C 122 -16.927 7.953 -5.183 1.00 19.70 C \nATOM 3110 O HIS C 122 -16.069 7.929 -4.270 1.00 15.94 O \nATOM 3111 CB HIS C 122 -18.661 6.175 -5.608 1.00 13.44 C \nATOM 3112 CG HIS C 122 -17.896 4.996 -5.506 1.00 11.42 C \nATOM 3113 ND1 HIS C 122 -18.152 3.694 -5.975 1.00 16.43 N \nATOM 3114 CD2 HIS C 122 -16.677 4.952 -4.678 1.00 17.04 C \nATOM 3115 CE1 HIS C 122 -17.175 2.906 -5.621 1.00 20.17 C \nATOM 3116 NE2 HIS C 122 -16.333 3.490 -4.734 1.00 16.87 N \nATOM 3117 N ALA C 123 -16.663 8.527 -6.359 1.00 13.94 N \nATOM 3118 CA ALA C 123 -15.263 8.979 -6.644 1.00 17.63 C \nATOM 3119 C ALA C 123 -14.878 10.124 -5.801 1.00 15.63 C \nATOM 3120 O ALA C 123 -13.855 10.169 -5.195 1.00 16.32 O \nATOM 3121 CB ALA C 123 -15.304 9.355 -8.200 1.00 21.15 C \nATOM 3122 N SER C 124 -15.845 11.044 -5.588 1.00 11.75 N \nATOM 3123 CA SER C 124 -15.443 12.245 -4.719 1.00 15.01 C \nATOM 3124 C SER C 124 -15.332 11.744 -3.177 1.00 15.67 C \nATOM 3125 O SER C 124 -14.471 12.374 -2.655 1.00 13.45 O \nATOM 3126 CB SER C 124 -16.754 13.206 -4.754 1.00 14.78 C \nATOM 3127 OG SER C 124 -17.033 13.770 -6.107 1.00 17.64 O \nATOM 3128 N LEU C 125 -16.158 10.923 -2.823 1.00 10.43 N \nATOM 3129 CA LEU C 125 -15.983 10.431 -1.427 1.00 12.66 C \nATOM 3130 C LEU C 125 -14.705 9.708 -1.135 1.00 12.01 C \nATOM 3131 O LEU C 125 -13.873 9.973 -0.196 1.00 10.58 O \nATOM 3132 CB LEU C 125 -17.093 9.515 -1.060 1.00 10.32 C \nATOM 3133 CG LEU C 125 -18.393 10.264 -0.600 1.00 16.01 C \nATOM 3134 CD1 LEU C 125 -19.493 9.231 -0.642 1.00 21.31 C \nATOM 3135 CD2 LEU C 125 -18.244 11.194 0.645 1.00 19.17 C \nATOM 3136 N ASP C 126 -14.179 8.973 -2.132 1.00 15.23 N \nATOM 3137 CA ASP C 126 -12.896 8.220 -2.060 1.00 15.01 C \nATOM 3138 C ASP C 126 -11.877 9.262 -2.029 1.00 17.34 C \nATOM 3139 O ASP C 126 -10.873 9.161 -1.311 1.00 17.16 O \nATOM 3140 CB ASP C 126 -12.829 7.258 -3.164 1.00 14.23 C \nATOM 3141 CG ASP C 126 -11.630 6.072 -2.962 1.00 15.33 C \nATOM 3142 OD1 ASP C 126 -11.594 5.816 -1.849 1.00 21.18 O \nATOM 3143 OD2 ASP C 126 -10.723 6.195 -3.670 1.00 18.49 O \nATOM 3144 N LYS C 127 -11.889 10.369 -2.865 1.00 10.51 N \nATOM 3145 CA LYS C 127 -10.843 11.346 -2.937 1.00 9.26 C \nATOM 3146 C LYS C 127 -10.985 12.090 -1.550 1.00 10.60 C \nATOM 3147 O LYS C 127 -9.736 12.501 -1.011 1.00 13.38 O \nATOM 3148 CB LYS C 127 -11.128 12.473 -4.012 1.00 12.57 C \nATOM 3149 CG LYS C 127 -10.837 11.844 -5.259 1.00 21.03 C \nATOM 3150 CD LYS C 127 -11.084 12.905 -6.433 1.00 27.03 C \nATOM 3151 CE LYS C 127 -10.200 14.180 -6.287 1.00 36.89 C \nATOM 3152 NZ LYS C 127 -10.401 15.128 -7.495 1.00 25.75 N \nATOM 3153 N PHE C 128 -12.089 12.351 -1.096 1.00 12.44 N \nATOM 3154 CA PHE C 128 -12.150 13.112 0.060 1.00 14.73 C \nATOM 3155 C PHE C 128 -11.573 12.159 1.379 1.00 19.70 C \nATOM 3156 O PHE C 128 -10.742 12.890 2.141 1.00 15.58 O \nATOM 3157 CB PHE C 128 -13.559 13.504 0.502 1.00 11.17 C \nATOM 3158 CG PHE C 128 -13.873 13.981 2.080 1.00 11.86 C \nATOM 3159 CD1 PHE C 128 -13.416 15.303 2.300 1.00 15.77 C \nATOM 3160 CD2 PHE C 128 -14.468 13.060 2.611 1.00 23.89 C \nATOM 3161 CE1 PHE C 128 -13.803 15.496 3.630 1.00 14.00 C \nATOM 3162 CE2 PHE C 128 -14.618 13.544 4.103 1.00 26.48 C \nATOM 3163 CZ PHE C 128 -14.347 14.715 4.443 1.00 15.47 C \nATOM 3164 N LEU C 129 -11.958 10.929 1.410 1.00 14.00 N \nATOM 3165 CA LEU C 129 -11.373 10.116 2.580 1.00 13.04 C \nATOM 3166 C LEU C 129 -9.834 9.957 2.377 1.00 17.30 C \nATOM 3167 O LEU C 129 -8.955 10.001 3.360 1.00 14.75 O \nATOM 3168 CB LEU C 129 -11.850 8.796 2.608 1.00 12.12 C \nATOM 3169 CG LEU C 129 -13.240 8.898 3.000 1.00 20.92 C \nATOM 3170 CD1 LEU C 129 -14.044 7.674 2.880 1.00 26.64 C \nATOM 3171 CD2 LEU C 129 -13.522 9.300 4.355 1.00 35.02 C \nATOM 3172 N ALA C 130 -9.238 9.941 1.192 1.00 16.20 N \nATOM 3173 CA ALA C 130 -7.860 10.006 0.893 1.00 14.56 C \nATOM 3174 C ALA C 130 -7.216 11.214 1.438 1.00 19.27 C \nATOM 3175 O ALA C 130 -5.982 11.322 1.999 1.00 14.14 O \nATOM 3176 CB ALA C 130 -7.442 9.870 -0.423 1.00 17.10 C \nATOM 3177 N SER C 131 -7.839 12.284 1.109 1.00 18.74 N \nATOM 3178 CA SER C 131 -7.158 13.685 1.577 1.00 19.45 C \nATOM 3179 C SER C 131 -7.424 13.831 3.307 1.00 14.53 C \nATOM 3180 O SER C 131 -6.317 14.261 3.681 1.00 12.58 O \nATOM 3181 CB SER C 131 -8.220 14.954 1.086 1.00 22.90 C \nATOM 3182 OG SER C 131 -8.002 14.782 -0.395 1.00 37.64 O \nATOM 3183 N VAL C 132 -8.436 13.257 3.800 1.00 12.03 N \nATOM 3184 CA VAL C 132 -8.508 13.199 5.238 1.00 13.41 C \nATOM 3185 C VAL C 132 -7.272 12.425 5.809 1.00 19.42 C \nATOM 3186 O VAL C 132 -6.491 12.809 6.794 1.00 14.00 O \nATOM 3187 CB VAL C 132 -9.726 12.697 5.713 1.00 15.91 C \nATOM 3188 CG1 VAL C 132 -9.619 12.379 7.255 1.00 17.14 C \nATOM 3189 CG2 VAL C 132 -11.022 13.817 5.553 1.00 19.41 C \nATOM 3190 N SER C 133 -7.133 11.157 5.180 1.00 14.01 N \nATOM 3191 CA SER C 133 -6.066 10.266 5.421 1.00 13.12 C \nATOM 3192 C SER C 133 -4.733 10.965 5.281 1.00 21.83 C \nATOM 3193 O SER C 133 -3.772 10.686 6.325 1.00 18.12 O \nATOM 3194 CB SER C 133 -5.938 8.996 4.603 1.00 13.61 C \nATOM 3195 OG SER C 133 -7.161 8.346 5.111 1.00 18.98 O \nATOM 3196 N THR C 134 -4.427 11.617 4.350 1.00 17.53 N \nATOM 3197 CA THR C 134 -3.144 12.409 4.136 1.00 15.95 C \nATOM 3198 C THR C 134 -2.914 13.473 5.177 1.00 16.97 C \nATOM 3199 O THR C 134 -1.750 13.477 5.831 1.00 20.39 O \nATOM 3200 CB THR C 134 -3.269 13.086 2.683 1.00 18.28 C \nATOM 3201 OG1 THR C 134 -3.148 12.134 1.784 1.00 22.72 O \nATOM 3202 CG2 THR C 134 -2.059 13.978 2.401 1.00 22.70 C \nATOM 3203 N VAL C 135 -3.965 14.094 5.504 1.00 15.13 N \nATOM 3204 CA VAL C 135 -3.754 15.191 6.579 1.00 16.51 C \nATOM 3205 C VAL C 135 -3.260 14.323 7.873 1.00 16.40 C \nATOM 3206 O VAL C 135 -2.487 14.902 8.617 1.00 15.94 O \nATOM 3207 CB VAL C 135 -5.059 16.100 6.780 1.00 18.21 C \nATOM 3208 CG1 VAL C 135 -5.021 16.981 8.022 1.00 17.40 C \nATOM 3209 CG2 VAL C 135 -5.230 16.888 5.569 1.00 19.71 C \nATOM 3210 N LEU C 136 -4.222 13.312 8.307 1.00 12.10 N \nATOM 3211 CA LEU C 136 -4.023 12.675 9.630 1.00 15.98 C \nATOM 3212 C LEU C 136 -2.564 12.099 9.666 1.00 16.04 C \nATOM 3213 O LEU C 136 -2.112 11.725 10.867 1.00 16.42 O \nATOM 3214 CB LEU C 136 -5.060 11.690 9.725 1.00 16.86 C \nATOM 3215 CG LEU C 136 -6.464 12.340 9.949 1.00 24.99 C \nATOM 3216 CD1 LEU C 136 -7.273 11.133 10.442 1.00 18.69 C \nATOM 3217 CD2 LEU C 136 -6.479 13.221 11.104 1.00 43.05 C \nATOM 3218 N THR C 137 -1.948 11.875 8.493 1.00 14.30 N \nATOM 3219 CA THR C 137 -0.644 11.078 8.570 1.00 16.72 C \nATOM 3220 C THR C 137 0.600 12.250 8.229 1.00 20.27 C \nATOM 3221 O THR C 137 1.641 11.779 8.219 1.00 19.99 O \nATOM 3222 CB THR C 137 -0.616 9.898 7.452 1.00 21.82 C \nATOM 3223 OG1 THR C 137 -0.747 10.397 6.348 1.00 20.00 O \nATOM 3224 CG2 THR C 137 -1.429 8.802 8.131 1.00 20.00 C \nATOM 3225 N SER C 138 0.217 13.432 7.965 1.00 21.45 N \nATOM 3226 CA SER C 138 1.195 14.450 7.576 1.00 24.00 C \nATOM 3227 C SER C 138 2.427 14.664 8.641 1.00 26.98 C \nATOM 3228 O SER C 138 3.195 15.345 8.032 1.00 21.99 O \nATOM 3229 CB SER C 138 0.001 16.139 8.122 1.00 21.69 C \nATOM 3230 OG SER C 138 0.377 15.823 6.927 1.00 42.20 O \nATOM 3231 N LYS C 139 2.133 14.403 9.912 1.00 22.73 N \nATOM 3232 CA LYS C 139 3.191 14.934 10.883 1.00 27.59 C \nATOM 3233 C LYS C 139 3.975 13.581 11.372 1.00 19.22 C \nATOM 3234 O LYS C 139 4.646 13.643 12.389 1.00 14.35 O \nATOM 3235 CB LYS C 139 2.358 15.487 11.974 1.00 19.55 C \nATOM 3236 CG LYS C 139 2.071 17.001 11.340 1.00 22.79 C \nATOM 3237 CD LYS C 139 1.307 17.445 12.283 1.00 42.21 C \nATOM 3238 CE LYS C 139 1.086 19.324 11.798 1.00 36.26 C \nATOM 3239 NZ LYS C 139 -0.244 18.940 13.010 1.00 30.87 N \nATOM 3240 N TYR C 140 3.750 12.465 10.738 1.00 18.17 N \nATOM 3241 CA TYR C 140 4.409 11.291 11.242 1.00 17.49 C \nATOM 3242 C TYR C 140 5.879 11.300 11.241 1.00 19.10 C \nATOM 3243 O TYR C 140 6.366 10.507 12.197 1.00 22.35 O \nATOM 3244 CB TYR C 140 3.865 10.055 10.357 1.00 16.87 C \nATOM 3245 CG TYR C 140 2.674 9.300 10.891 1.00 12.61 C \nATOM 3246 CD1 TYR C 140 2.521 8.093 11.003 1.00 19.13 C \nATOM 3247 CD2 TYR C 140 1.410 10.025 11.225 1.00 16.63 C \nATOM 3248 CE1 TYR C 140 1.365 7.496 11.459 1.00 21.26 C \nATOM 3249 CE2 TYR C 140 0.269 9.420 11.748 1.00 17.45 C \nATOM 3250 CZ TYR C 140 0.153 8.203 11.775 1.00 14.84 C \nATOM 3251 OH TYR C 140 -0.838 7.429 12.277 1.00 15.53 O \nATOM 3252 N ARG C 141 6.450 11.994 10.246 1.00 20.34 N \nATOM 3253 CA ARG C 141 7.886 11.986 10.168 1.00 25.59 C \nATOM 3254 C ARG C 141 8.484 13.451 9.626 1.00 21.46 C \nATOM 3255 O ARG C 141 7.587 13.891 9.012 1.00 24.60 O \nATOM 3256 CB ARG C 141 8.511 10.698 9.627 1.00 27.67 C \nATOM 3257 CG ARG C 141 8.124 10.586 8.132 1.00 20.44 C \nATOM 3258 CD ARG C 141 8.972 9.192 7.851 1.00 27.35 C \nATOM 3259 NE ARG C 141 8.521 8.970 6.409 1.00 21.57 N \nATOM 3260 CZ ARG C 141 9.349 8.234 5.557 1.00 17.72 C \nATOM 3261 NH1 ARG C 141 10.182 7.400 5.980 1.00 16.11 N \nATOM 3262 NH2 ARG C 141 8.583 8.168 4.338 1.00 19.55 N \nATOM 3263 OXT ARG C 141 9.695 13.488 9.645 1.00 22.97 O \nTER 3264 ARG C 141 \nATOM 3265 N VAL D 1 -8.916 -20.986 -1.208 1.00 44.53 N \nATOM 3266 CA VAL D 1 -8.728 -19.973 0.230 1.00 40.54 C \nATOM 3267 C VAL D 1 -9.597 -21.119 1.649 1.00 54.57 C \nATOM 3268 O VAL D 1 -10.511 -21.747 0.927 1.00 46.03 O \nATOM 3269 CB VAL D 1 -9.741 -18.620 0.365 1.00 59.62 C \nATOM 3270 CG1 VAL D 1 -8.976 -17.356 -0.533 1.00 56.25 C \nATOM 3271 CG2 VAL D 1 -10.766 -18.689 -0.199 1.00 44.49 C \nATOM 3272 N HIS D 2 -9.359 -20.204 2.359 1.00 54.55 N \nATOM 3273 CA HIS D 2 -10.028 -20.478 3.617 1.00 76.16 C \nATOM 3274 C HIS D 2 -11.503 -19.997 4.189 1.00 40.79 C \nATOM 3275 O HIS D 2 -10.949 -18.900 5.117 1.00 42.23 O \nATOM 3276 CB HIS D 2 -8.550 -21.746 4.671 1.00 61.25 C \nATOM 3277 CG HIS D 2 -9.111 -22.384 5.289 1.00 73.35 C \nATOM 3278 ND1 HIS D 2 -9.292 -20.744 7.139 1.00 63.32 N \nATOM 3279 CD2 HIS D 2 -10.298 -23.586 6.052 1.00 68.03 C \nATOM 3280 CE1 HIS D 2 -10.663 -21.227 8.362 1.00 55.48 C \nATOM 3281 NE2 HIS D 2 -10.906 -22.743 7.235 1.00 54.14 N \nATOM 3282 N LEU D 3 -12.538 -20.903 4.013 1.00 31.51 N \nATOM 3283 CA LEU D 3 -13.638 -20.047 4.223 1.00 32.74 C \nATOM 3284 C LEU D 3 -13.624 -20.741 5.723 1.00 43.55 C \nATOM 3285 O LEU D 3 -14.592 -22.168 5.344 1.00 38.09 O \nATOM 3286 CB LEU D 3 -14.958 -19.886 3.451 1.00 39.97 C \nATOM 3287 CG LEU D 3 -14.306 -18.748 2.457 1.00 33.25 C \nATOM 3288 CD1 LEU D 3 -15.545 -18.399 1.653 1.00 35.36 C \nATOM 3289 CD2 LEU D 3 -14.311 -17.477 2.906 1.00 43.98 C \nATOM 3290 N THR D 4 -14.873 -20.575 6.573 1.00 40.52 N \nATOM 3291 CA THR D 4 -15.571 -21.118 7.446 1.00 35.01 C \nATOM 3292 C THR D 4 -16.965 -21.835 7.057 1.00 36.50 C \nATOM 3293 O THR D 4 -17.217 -21.032 5.924 1.00 26.93 O \nATOM 3294 CB THR D 4 -15.866 -20.187 8.979 1.00 42.32 C \nATOM 3295 OG1 THR D 4 -16.874 -19.360 8.569 1.00 35.61 O \nATOM 3296 CG2 THR D 4 -14.805 -19.826 9.491 1.00 41.74 C \nATOM 3297 N PRO D 5 -17.421 -22.638 7.348 1.00 38.01 N \nATOM 3298 CA PRO D 5 -18.819 -22.801 6.165 1.00 45.26 C \nATOM 3299 C PRO D 5 -19.967 -21.905 6.477 1.00 40.88 C \nATOM 3300 O PRO D 5 -20.833 -21.591 5.783 1.00 35.71 O \nATOM 3301 CB PRO D 5 -19.489 -24.074 7.971 1.00 80.12 C \nATOM 3302 CG PRO D 5 -18.622 -24.429 8.450 1.00 36.53 C \nATOM 3303 CD PRO D 5 -17.099 -23.867 8.283 1.00 38.83 C \nATOM 3304 N GLU D 6 -19.807 -20.993 7.524 1.00 38.95 N \nATOM 3305 CA GLU D 6 -20.826 -20.251 7.892 1.00 54.36 C \nATOM 3306 C GLU D 6 -20.257 -18.491 6.516 1.00 29.53 C \nATOM 3307 O GLU D 6 -21.186 -18.231 6.189 1.00 34.33 O \nATOM 3308 CB GLU D 6 -20.808 -19.128 9.200 1.00 67.37 C \nATOM 3309 CG GLU D 6 -20.143 -19.295 9.841 1.00 68.32 C \nATOM 3310 CD GLU D 6 -19.833 -20.908 10.929 1.00 80.07 C \nATOM 3311 OE1 GLU D 6 -19.263 -21.552 10.554 1.00 62.33 O \nATOM 3312 OE2 GLU D 6 -17.422 -20.947 9.979 1.00 75.27 O \nATOM 3313 N GLU D 7 -19.046 -18.647 6.494 1.00 32.30 N \nATOM 3314 CA GLU D 7 -18.571 -17.615 5.450 1.00 26.92 C \nATOM 3315 C GLU D 7 -19.016 -18.399 3.955 1.00 36.61 C \nATOM 3316 O GLU D 7 -19.572 -17.530 3.297 1.00 31.61 O \nATOM 3317 CB GLU D 7 -17.035 -17.606 5.380 1.00 22.74 C \nATOM 3318 CG GLU D 7 -16.644 -16.558 6.886 1.00 25.68 C \nATOM 3319 CD GLU D 7 -15.325 -16.832 6.956 1.00 21.07 C \nATOM 3320 OE1 GLU D 7 -14.977 -15.445 7.269 1.00 41.17 O \nATOM 3321 OE2 GLU D 7 -14.302 -17.526 6.337 1.00 26.19 O \nATOM 3322 N LYS D 8 -18.754 -19.547 3.890 1.00 24.35 N \nATOM 3323 CA LYS D 8 -19.098 -20.158 2.364 1.00 27.18 C \nATOM 3324 C LYS D 8 -20.384 -20.203 2.052 1.00 23.43 C \nATOM 3325 O LYS D 8 -21.074 -19.662 1.178 1.00 23.08 O \nATOM 3326 CB LYS D 8 -18.527 -21.857 2.829 1.00 28.41 C \nATOM 3327 CG LYS D 8 -18.698 -21.991 1.053 1.00 48.31 C \nATOM 3328 CD LYS D 8 -18.147 -23.072 0.880 1.00 69.34 C \nATOM 3329 CE LYS D 8 -18.957 -23.705 -0.872 1.00 38.29 C \nATOM 3330 NZ LYS D 8 -17.931 -25.269 -1.374 1.00 72.55 N \nATOM 3331 N SER D 9 -21.307 -20.301 3.110 1.00 21.45 N \nATOM 3332 CA SER D 9 -22.632 -20.010 2.800 1.00 23.49 C \nATOM 3333 C SER D 9 -23.050 -18.608 2.651 1.00 32.73 C \nATOM 3334 O SER D 9 -24.111 -18.558 1.973 1.00 27.24 O \nATOM 3335 CB SER D 9 -23.425 -20.879 3.815 1.00 48.80 C \nATOM 3336 OG SER D 9 -24.248 -20.636 4.597 1.00 54.12 O \nATOM 3337 N ALA D 10 -22.340 -17.847 3.521 1.00 26.97 N \nATOM 3338 CA ALA D 10 -23.067 -16.421 3.397 1.00 27.01 C \nATOM 3339 C ALA D 10 -22.551 -15.974 1.781 1.00 23.29 C \nATOM 3340 O ALA D 10 -23.475 -15.280 1.185 1.00 20.87 O \nATOM 3341 CB ALA D 10 -22.056 -15.660 3.934 1.00 28.42 C \nATOM 3342 N VAL D 11 -21.472 -16.449 1.276 1.00 31.33 N \nATOM 3343 CA VAL D 11 -21.016 -15.993 -0.163 1.00 25.10 C \nATOM 3344 C VAL D 11 -21.923 -16.557 -1.184 1.00 18.64 C \nATOM 3345 O VAL D 11 -22.347 -15.774 -1.949 1.00 19.73 O \nATOM 3346 CB VAL D 11 -19.580 -16.599 -0.312 1.00 18.52 C \nATOM 3347 CG1 VAL D 11 -19.332 -16.430 -1.555 1.00 28.45 C \nATOM 3348 CG2 VAL D 11 -18.563 -15.544 0.540 1.00 21.05 C \nATOM 3349 N THR D 12 -22.095 -17.881 -0.865 1.00 19.99 N \nATOM 3350 CA THR D 12 -23.012 -18.659 -2.043 1.00 26.25 C \nATOM 3351 C THR D 12 -24.298 -18.196 -1.973 1.00 24.29 C \nATOM 3352 O THR D 12 -25.087 -17.804 -3.054 1.00 26.52 O \nATOM 3353 CB THR D 12 -23.024 -20.432 -1.285 1.00 24.72 C \nATOM 3354 OG1 THR D 12 -21.642 -20.629 -1.920 1.00 32.38 O \nATOM 3355 CG2 THR D 12 -24.127 -20.769 -2.067 1.00 56.05 C \nATOM 3356 N ALA D 13 -24.939 -17.863 -0.966 1.00 25.46 N \nATOM 3357 CA ALA D 13 -26.249 -17.368 -0.697 1.00 25.21 C \nATOM 3358 C ALA D 13 -26.716 -16.016 -1.505 1.00 24.39 C \nATOM 3359 O ALA D 13 -27.502 -15.783 -2.239 1.00 27.12 O \nATOM 3360 CB ALA D 13 -26.840 -17.284 0.237 1.00 40.91 C \nATOM 3361 N LEU D 14 -25.588 -15.038 -1.202 1.00 21.51 N \nATOM 3362 CA LEU D 14 -25.805 -13.895 -1.844 1.00 19.28 C \nATOM 3363 C LEU D 14 -25.557 -13.900 -3.355 1.00 20.58 C \nATOM 3364 O LEU D 14 -26.325 -13.141 -4.012 1.00 19.87 O \nATOM 3365 CB LEU D 14 -24.748 -12.802 -1.037 1.00 18.39 C \nATOM 3366 CG LEU D 14 -24.944 -11.344 -1.539 1.00 32.12 C \nATOM 3367 CD1 LEU D 14 -25.966 -10.962 -0.374 1.00 41.26 C \nATOM 3368 CD2 LEU D 14 -23.927 -10.587 -1.223 1.00 34.27 C \nATOM 3369 N TRP D 15 -24.663 -14.787 -3.692 1.00 16.79 N \nATOM 3370 CA TRP D 15 -24.253 -14.609 -5.178 1.00 13.47 C \nATOM 3371 C TRP D 15 -25.414 -15.354 -5.958 1.00 22.23 C \nATOM 3372 O TRP D 15 -25.691 -14.922 -7.051 1.00 22.75 O \nATOM 3373 CB TRP D 15 -23.003 -15.504 -5.278 1.00 17.27 C \nATOM 3374 CG TRP D 15 -22.390 -15.264 -6.607 1.00 18.39 C \nATOM 3375 CD1 TRP D 15 -22.417 -16.024 -7.714 1.00 29.85 C \nATOM 3376 CD2 TRP D 15 -21.683 -13.937 -6.966 1.00 19.14 C \nATOM 3377 NE1 TRP D 15 -21.775 -15.472 -8.770 1.00 25.67 N \nATOM 3378 CE2 TRP D 15 -21.205 -14.132 -8.458 1.00 18.90 C \nATOM 3379 CE3 TRP D 15 -21.251 -12.883 -6.227 1.00 24.35 C \nATOM 3380 CZ2 TRP D 15 -20.568 -13.098 -9.104 1.00 22.83 C \nATOM 3381 CZ3 TRP D 15 -20.364 -11.928 -6.894 1.00 24.62 C \nATOM 3382 CH2 TRP D 15 -20.127 -12.198 -8.397 1.00 30.44 C \nATOM 3383 N GLY D 16 -26.279 -16.244 -5.358 1.00 23.06 N \nATOM 3384 CA GLY D 16 -27.474 -16.657 -6.225 1.00 23.16 C \nATOM 3385 C GLY D 16 -28.300 -15.570 -6.485 1.00 26.54 C \nATOM 3386 O GLY D 16 -29.203 -15.791 -7.472 1.00 26.11 O \nATOM 3387 N LYS D 17 -28.475 -14.360 -5.980 1.00 18.84 N \nATOM 3388 CA LYS D 17 -29.272 -13.270 -5.974 1.00 24.96 C \nATOM 3389 C LYS D 17 -29.000 -12.271 -6.961 1.00 22.00 C \nATOM 3390 O LYS D 17 -29.037 -11.079 -7.508 1.00 24.63 O \nATOM 3391 CB LYS D 17 -29.587 -12.449 -4.588 1.00 28.33 C \nATOM 3392 CG LYS D 17 -30.108 -13.362 -3.795 1.00 27.71 C \nATOM 3393 CD LYS D 17 -30.415 -12.422 -2.822 1.00 33.37 C \nATOM 3394 CE LYS D 17 -30.390 -12.386 -1.399 1.00 43.68 C \nATOM 3395 NZ LYS D 17 -31.873 -11.072 -1.369 1.00 36.22 N \nATOM 3396 N VAL D 18 -27.474 -12.385 -7.448 1.00 33.39 N \nATOM 3397 CA VAL D 18 -26.489 -11.309 -8.320 1.00 24.51 C \nATOM 3398 C VAL D 18 -27.096 -11.570 -9.917 1.00 27.24 C \nATOM 3399 O VAL D 18 -26.940 -12.785 -10.011 1.00 26.54 O \nATOM 3400 CB VAL D 18 -25.245 -11.428 -8.185 1.00 31.98 C \nATOM 3401 CG1 VAL D 18 -24.320 -10.896 -8.917 1.00 31.25 C \nATOM 3402 CG2 VAL D 18 -24.647 -11.020 -6.542 1.00 22.12 C \nATOM 3403 N ASN D 19 -27.428 -10.545 -10.401 1.00 25.81 N \nATOM 3404 CA ASN D 19 -27.299 -10.403 -11.802 1.00 27.55 C \nATOM 3405 C ASN D 19 -26.159 -10.452 -12.333 1.00 24.31 C \nATOM 3406 O ASN D 19 -25.632 -9.111 -12.336 1.00 20.67 O \nATOM 3407 CB ASN D 19 -28.399 -9.524 -12.285 1.00 40.49 C \nATOM 3408 CG ASN D 19 -28.856 -10.175 -13.808 1.00 44.62 C \nATOM 3409 OD1 ASN D 19 -27.731 -9.601 -14.786 1.00 45.68 O \nATOM 3410 ND2 ASN D 19 -29.658 -8.823 -14.484 1.00 50.78 N \nATOM 3411 N VAL D 20 -25.460 -11.215 -12.835 1.00 22.82 N \nATOM 3412 CA VAL D 20 -23.926 -10.940 -13.321 1.00 40.38 C \nATOM 3413 C VAL D 20 -23.628 -9.968 -13.933 1.00 37.93 C \nATOM 3414 O VAL D 20 -22.741 -9.105 -14.256 1.00 32.18 O \nATOM 3415 CB VAL D 20 -22.524 -12.140 -14.217 1.00 63.33 C \nATOM 3416 CG1 VAL D 20 -22.926 -12.781 -13.318 1.00 54.80 C \nATOM 3417 CG2 VAL D 20 -23.373 -13.095 -12.306 1.00 34.72 C \nATOM 3418 N ASP D 21 -24.469 -9.996 -15.091 1.00 36.66 N \nATOM 3419 CA ASP D 21 -24.588 -8.635 -15.872 1.00 54.12 C \nATOM 3420 C ASP D 21 -24.717 -7.685 -15.749 1.00 46.84 C \nATOM 3421 O ASP D 21 -23.610 -6.686 -15.937 1.00 32.53 O \nATOM 3422 CB ASP D 21 -25.603 -8.934 -17.011 1.00 60.03 C \nATOM 3423 CG ASP D 21 -25.523 -10.565 -17.717 1.00 75.30 C \nATOM 3424 OD1 ASP D 21 -24.242 -11.481 -17.893 1.00 51.52 O \nATOM 3425 OD2 ASP D 21 -25.948 -10.502 -18.826 1.00 64.70 O \nATOM 3426 N GLU D 22 -25.623 -7.162 -14.906 1.00 27.09 N \nATOM 3427 CA GLU D 22 -25.919 -5.886 -14.386 1.00 23.15 C \nATOM 3428 C GLU D 22 -24.427 -5.530 -13.395 1.00 19.08 C \nATOM 3429 O GLU D 22 -24.197 -4.407 -13.172 1.00 21.80 O \nATOM 3430 CB GLU D 22 -27.280 -5.934 -13.774 1.00 35.52 C \nATOM 3431 CG GLU D 22 -27.211 -5.635 -13.083 1.00 68.74 C \nATOM 3432 CD GLU D 22 -28.960 -4.398 -12.033 1.00 80.12 C \nATOM 3433 OE1 GLU D 22 -29.624 -5.184 -11.024 1.00 61.13 O \nATOM 3434 OE2 GLU D 22 -29.463 -4.100 -13.136 1.00 73.88 O \nATOM 3435 N VAL D 23 -24.426 -6.315 -12.392 1.00 20.94 N \nATOM 3436 CA VAL D 23 -23.348 -6.099 -11.326 1.00 17.82 C \nATOM 3437 C VAL D 23 -21.966 -6.004 -12.061 1.00 15.07 C \nATOM 3438 O VAL D 23 -21.155 -5.154 -11.664 1.00 21.11 O \nATOM 3439 CB VAL D 23 -23.341 -7.268 -10.216 1.00 18.64 C \nATOM 3440 CG1 VAL D 23 -22.169 -7.160 -9.566 1.00 21.45 C \nATOM 3441 CG2 VAL D 23 -24.676 -6.892 -9.537 1.00 21.02 C \nATOM 3442 N GLY D 24 -21.629 -6.780 -12.936 1.00 12.96 N \nATOM 3443 CA GLY D 24 -20.442 -6.846 -13.669 1.00 18.39 C \nATOM 3444 C GLY D 24 -20.261 -5.559 -14.312 1.00 16.60 C \nATOM 3445 O GLY D 24 -19.233 -4.768 -14.272 1.00 15.31 O \nATOM 3446 N GLY D 25 -21.132 -4.866 -15.117 1.00 17.32 N \nATOM 3447 CA GLY D 25 -21.127 -3.499 -15.792 1.00 16.45 C \nATOM 3448 C GLY D 25 -21.008 -2.525 -14.804 1.00 12.17 C \nATOM 3449 O GLY D 25 -20.114 -1.633 -15.055 1.00 21.20 O \nATOM 3450 N GLU D 26 -21.690 -2.622 -13.683 1.00 15.97 N \nATOM 3451 CA GLU D 26 -21.600 -1.628 -12.730 1.00 13.66 C \nATOM 3452 C GLU D 26 -20.044 -1.546 -12.031 1.00 11.75 C \nATOM 3453 O GLU D 26 -19.572 -0.450 -11.864 1.00 13.88 O \nATOM 3454 CB GLU D 26 -22.662 -1.686 -11.514 1.00 18.62 C \nATOM 3455 CG GLU D 26 -23.979 0.008 -11.890 1.00 39.81 C \nATOM 3456 CD GLU D 26 -22.700 -0.395 -10.542 1.00 31.77 C \nATOM 3457 OE1 GLU D 26 -23.368 1.259 -10.392 1.00 34.99 O \nATOM 3458 OE2 GLU D 26 -24.210 -0.810 -9.865 1.00 54.79 O \nATOM 3459 N ALA D 27 -19.673 -2.710 -11.707 1.00 12.60 N \nATOM 3460 CA ALA D 27 -18.269 -2.901 -11.078 1.00 17.85 C \nATOM 3461 C ALA D 27 -17.180 -2.341 -11.937 1.00 15.51 C \nATOM 3462 O ALA D 27 -16.331 -1.489 -11.550 1.00 14.90 O \nATOM 3463 CB ALA D 27 -18.048 -4.225 -10.534 1.00 15.58 C \nATOM 3464 N LEU D 28 -17.183 -2.729 -13.203 1.00 16.04 N \nATOM 3465 CA LEU D 28 -16.186 -2.309 -14.163 1.00 11.08 C \nATOM 3466 C LEU D 28 -16.248 -0.897 -14.292 1.00 13.51 C \nATOM 3467 O LEU D 28 -15.238 -0.124 -14.487 1.00 14.05 O \nATOM 3468 CB LEU D 28 -16.275 -3.066 -15.497 1.00 12.20 C \nATOM 3469 CG LEU D 28 -14.973 -2.764 -16.433 1.00 28.52 C \nATOM 3470 CD1 LEU D 28 -13.779 -3.087 -15.679 1.00 36.95 C \nATOM 3471 CD2 LEU D 28 -15.242 -3.401 -17.606 1.00 34.25 C \nATOM 3472 N GLY D 29 -17.518 -0.283 -14.622 1.00 12.33 N \nATOM 3473 CA GLY D 29 -17.751 1.088 -14.735 1.00 13.25 C \nATOM 3474 C GLY D 29 -17.136 1.954 -13.603 1.00 12.50 C \nATOM 3475 O GLY D 29 -16.531 3.012 -13.890 1.00 16.69 O \nATOM 3476 N ARG D 30 -17.539 1.491 -12.441 1.00 15.15 N \nATOM 3477 CA ARG D 30 -17.026 2.243 -11.337 1.00 17.77 C \nATOM 3478 C ARG D 30 -15.527 2.171 -11.160 1.00 14.35 C \nATOM 3479 O ARG D 30 -14.968 3.218 -10.798 1.00 14.59 O \nATOM 3480 CB ARG D 30 -17.892 1.792 -10.040 1.00 15.53 C \nATOM 3481 CG ARG D 30 -19.275 2.313 -9.820 1.00 16.65 C \nATOM 3482 CD ARG D 30 -19.931 1.839 -8.709 1.00 28.01 C \nATOM 3483 NE ARG D 30 -21.099 2.164 -8.522 1.00 23.10 N \nATOM 3484 CZ ARG D 30 -21.731 3.109 -7.922 1.00 16.06 C \nATOM 3485 NH1 ARG D 30 -22.965 3.397 -7.723 1.00 17.46 N \nATOM 3486 NH2 ARG D 30 -21.050 3.807 -6.871 1.00 10.32 N \nATOM 3487 N LEU D 31 -14.961 1.160 -11.442 1.00 15.53 N \nATOM 3488 CA LEU D 31 -13.554 1.103 -11.546 1.00 14.63 C \nATOM 3489 C LEU D 31 -12.894 2.305 -12.254 1.00 16.67 C \nATOM 3490 O LEU D 31 -11.964 2.890 -11.986 1.00 15.33 O \nATOM 3491 CB LEU D 31 -12.961 -0.342 -11.951 1.00 12.02 C \nATOM 3492 CG LEU D 31 -11.524 -0.502 -11.963 1.00 17.81 C \nATOM 3493 CD1 LEU D 31 -10.867 -0.718 -10.607 1.00 18.94 C \nATOM 3494 CD2 LEU D 31 -11.112 -1.549 -12.889 1.00 18.38 C \nATOM 3495 N LEU D 32 -13.461 2.265 -13.601 1.00 8.95 N \nATOM 3496 CA LEU D 32 -13.016 3.232 -14.475 1.00 13.61 C \nATOM 3497 C LEU D 32 -13.249 4.589 -14.109 1.00 13.07 C \nATOM 3498 O LEU D 32 -12.457 5.593 -14.562 1.00 15.98 O \nATOM 3499 CB LEU D 32 -13.512 2.944 -15.805 1.00 14.00 C \nATOM 3500 CG LEU D 32 -12.943 1.707 -16.403 1.00 23.55 C \nATOM 3501 CD1 LEU D 32 -13.857 1.407 -17.761 1.00 25.80 C \nATOM 3502 CD2 LEU D 32 -11.759 1.263 -16.551 1.00 26.67 C \nATOM 3503 N VAL D 33 -14.340 4.892 -13.280 1.00 13.83 N \nATOM 3504 CA VAL D 33 -14.717 6.296 -12.776 1.00 13.13 C \nATOM 3505 C VAL D 33 -13.702 6.655 -11.697 1.00 16.82 C \nATOM 3506 O VAL D 33 -13.288 7.735 -11.589 1.00 15.10 O \nATOM 3507 CB VAL D 33 -16.181 6.271 -12.468 1.00 11.59 C \nATOM 3508 CG1 VAL D 33 -16.396 7.592 -11.833 1.00 21.42 C \nATOM 3509 CG2 VAL D 33 -16.955 6.215 -13.830 1.00 18.60 C \nATOM 3510 N VAL D 34 -13.788 5.741 -10.696 1.00 12.61 N \nATOM 3511 CA VAL D 34 -13.205 6.102 -9.422 1.00 13.03 C \nATOM 3512 C VAL D 34 -11.709 6.268 -9.501 1.00 15.88 C \nATOM 3513 O VAL D 34 -11.074 6.862 -8.702 1.00 16.40 O \nATOM 3514 CB VAL D 34 -13.754 5.224 -8.226 1.00 15.07 C \nATOM 3515 CG1 VAL D 34 -13.038 5.375 -6.973 1.00 13.90 C \nATOM 3516 CG2 VAL D 34 -15.220 5.422 -8.063 1.00 18.23 C \nATOM 3517 N TYR D 35 -11.136 5.248 -10.266 1.00 11.62 N \nATOM 3518 CA TYR D 35 -9.629 5.095 -10.409 1.00 14.47 C \nATOM 3519 C TYR D 35 -9.420 5.204 -11.973 1.00 16.31 C \nATOM 3520 O TYR D 35 -9.060 4.177 -12.606 1.00 17.14 O \nATOM 3521 CB TYR D 35 -9.241 3.705 -9.961 1.00 14.04 C \nATOM 3522 CG TYR D 35 -9.664 3.371 -8.620 1.00 16.50 C \nATOM 3523 CD1 TYR D 35 -9.076 4.102 -7.605 1.00 16.28 C \nATOM 3524 CD2 TYR D 35 -10.520 2.540 -8.304 1.00 21.92 C \nATOM 3525 CE1 TYR D 35 -9.315 3.966 -6.162 1.00 18.51 C \nATOM 3526 CE2 TYR D 35 -10.873 2.362 -6.966 1.00 25.13 C \nATOM 3527 CZ TYR D 35 -10.254 3.015 -5.920 1.00 19.91 C \nATOM 3528 OH TYR D 35 -10.861 2.820 -4.629 1.00 21.91 O \nATOM 3529 N PRO D 36 -9.392 6.463 -12.417 1.00 14.59 N \nATOM 3530 CA PRO D 36 -9.346 6.600 -14.037 1.00 16.73 C \nATOM 3531 C PRO D 36 -8.099 6.185 -14.723 1.00 13.23 C \nATOM 3532 O PRO D 36 -8.183 5.907 -15.944 1.00 15.17 O \nATOM 3533 CB PRO D 36 -9.750 8.096 -14.119 1.00 24.30 C \nATOM 3534 CG PRO D 36 -9.458 8.680 -12.746 1.00 25.67 C \nATOM 3535 CD PRO D 36 -9.575 7.632 -11.872 1.00 17.58 C \nATOM 3536 N TRP D 37 -6.974 5.929 -13.940 1.00 13.75 N \nATOM 3537 CA TRP D 37 -5.897 5.496 -14.615 1.00 15.13 C \nATOM 3538 C TRP D 37 -5.961 4.094 -15.089 1.00 14.32 C \nATOM 3539 O TRP D 37 -5.292 3.617 -16.098 1.00 19.70 O \nATOM 3540 CB TRP D 37 -4.642 5.522 -13.687 1.00 13.13 C \nATOM 3541 CG TRP D 37 -4.793 4.873 -12.298 1.00 8.65 C \nATOM 3542 CD1 TRP D 37 -4.494 3.633 -11.929 1.00 13.10 C \nATOM 3543 CD2 TRP D 37 -5.201 5.532 -10.999 1.00 14.59 C \nATOM 3544 NE1 TRP D 37 -4.604 3.407 -10.644 1.00 17.65 N \nATOM 3545 CE2 TRP D 37 -5.232 4.530 -10.117 1.00 16.05 C \nATOM 3546 CE3 TRP D 37 -5.786 6.762 -10.728 1.00 11.20 C \nATOM 3547 CZ2 TRP D 37 -5.541 4.775 -8.606 1.00 26.88 C \nATOM 3548 CZ3 TRP D 37 -6.287 7.021 -9.443 1.00 11.28 C \nATOM 3549 CH2 TRP D 37 -5.996 6.001 -8.551 1.00 16.90 C \nATOM 3550 N THR D 38 -6.984 3.333 -14.581 1.00 16.64 N \nATOM 3551 CA THR D 38 -7.362 1.995 -14.995 1.00 14.14 C \nATOM 3552 C THR D 38 -7.792 2.033 -16.539 1.00 18.16 C \nATOM 3553 O THR D 38 -7.920 0.930 -17.161 1.00 16.15 O \nATOM 3554 CB THR D 38 -8.440 1.318 -14.155 1.00 11.09 C \nATOM 3555 OG1 THR D 38 -9.618 2.008 -14.130 1.00 14.48 O \nATOM 3556 CG2 THR D 38 -7.730 1.043 -12.892 1.00 16.14 C \nATOM 3557 N GLN D 39 -8.345 3.275 -16.962 1.00 12.07 N \nATOM 3558 CA GLN D 39 -8.833 3.256 -18.352 1.00 10.72 C \nATOM 3559 C GLN D 39 -7.732 3.116 -19.349 1.00 16.84 C \nATOM 3560 O GLN D 39 -7.933 2.801 -20.471 1.00 21.52 O \nATOM 3561 CB GLN D 39 -9.205 4.786 -18.517 1.00 13.63 C \nATOM 3562 CG GLN D 39 -10.419 4.929 -17.639 1.00 17.04 C \nATOM 3563 CD GLN D 39 -10.861 6.282 -17.855 1.00 23.47 C \nATOM 3564 OE1 GLN D 39 -10.432 7.200 -18.833 1.00 25.04 O \nATOM 3565 NE2 GLN D 39 -11.740 6.840 -16.888 1.00 28.38 N \nATOM 3566 N ARG D 40 -6.331 2.999 -19.002 1.00 12.32 N \nATOM 3567 CA ARG D 40 -5.095 2.844 -19.730 1.00 16.79 C \nATOM 3568 C ARG D 40 -5.433 1.605 -20.411 1.00 17.58 C \nATOM 3569 O ARG D 40 -4.682 1.315 -21.633 1.00 20.86 O \nATOM 3570 CB ARG D 40 -3.966 2.461 -18.813 1.00 22.83 C \nATOM 3571 CG ARG D 40 -3.694 1.460 -18.189 1.00 37.26 C \nATOM 3572 CD ARG D 40 -2.418 1.834 -17.304 1.00 23.75 C \nATOM 3573 NE ARG D 40 -1.279 2.091 -17.831 1.00 28.71 N \nATOM 3574 CZ ARG D 40 -0.609 1.176 -18.760 1.00 41.77 C \nATOM 3575 NH1 ARG D 40 -0.700 0.067 -18.486 1.00 31.05 N \nATOM 3576 NH2 ARG D 40 0.625 1.911 -19.038 1.00 37.79 N \nATOM 3577 N PHE D 41 -6.207 0.540 -20.107 1.00 15.17 N \nATOM 3578 CA PHE D 41 -6.336 -0.770 -20.711 1.00 16.55 C \nATOM 3579 C PHE D 41 -7.612 -0.691 -21.880 1.00 20.00 C \nATOM 3580 O PHE D 41 -7.651 -1.868 -22.265 1.00 23.52 O \nATOM 3581 CB PHE D 41 -6.568 -1.995 -19.811 1.00 13.75 C \nATOM 3582 CG PHE D 41 -5.344 -2.033 -18.714 1.00 12.41 C \nATOM 3583 CD1 PHE D 41 -5.592 -1.379 -17.449 1.00 16.97 C \nATOM 3584 CD2 PHE D 41 -4.233 -2.496 -19.084 1.00 18.05 C \nATOM 3585 CE1 PHE D 41 -4.371 -1.693 -16.818 1.00 23.07 C \nATOM 3586 CE2 PHE D 41 -3.008 -2.505 -18.298 1.00 24.82 C \nATOM 3587 CZ PHE D 41 -3.359 -2.006 -17.025 1.00 25.09 C \nATOM 3588 N PHE D 42 -8.192 0.386 -21.832 1.00 15.21 N \nATOM 3589 CA PHE D 42 -9.461 0.148 -22.436 1.00 14.18 C \nATOM 3590 C PHE D 42 -9.645 1.104 -23.586 1.00 19.41 C \nATOM 3591 O PHE D 42 -10.690 1.871 -23.828 1.00 18.71 O \nATOM 3592 CB PHE D 42 -10.613 0.298 -21.592 1.00 21.58 C \nATOM 3593 CG PHE D 42 -10.602 -1.034 -20.710 1.00 17.63 C \nATOM 3594 CD1 PHE D 42 -10.145 -0.545 -19.164 1.00 20.37 C \nATOM 3595 CD2 PHE D 42 -11.012 -2.318 -21.048 1.00 20.14 C \nATOM 3596 CE1 PHE D 42 -10.225 -1.848 -18.434 1.00 27.02 C \nATOM 3597 CE2 PHE D 42 -10.887 -3.301 -20.223 1.00 27.08 C \nATOM 3598 CZ PHE D 42 -10.474 -2.972 -18.757 1.00 18.28 C \nATOM 3599 N GLU D 43 -8.375 1.400 -24.058 1.00 32.32 N \nATOM 3600 CA GLU D 43 -8.561 2.747 -24.914 1.00 33.61 C \nATOM 3601 C GLU D 43 -9.574 2.656 -26.563 1.00 12.75 C \nATOM 3602 O GLU D 43 -9.904 3.604 -26.926 1.00 26.94 O \nATOM 3603 CB GLU D 43 -7.590 2.897 -25.572 1.00 65.31 C \nATOM 3604 CG GLU D 43 -6.882 2.859 -25.890 1.00 43.00 C \nATOM 3605 CD GLU D 43 -6.060 4.011 -24.596 1.00 32.00 C \nATOM 3606 OE1 GLU D 43 -6.764 5.450 -24.611 1.00 29.89 O \nATOM 3607 OE2 GLU D 43 -4.721 4.728 -24.142 1.00 58.55 O \nATOM 3608 N SER D 44 -9.605 1.289 -26.702 1.00 19.02 N \nATOM 3609 CA SER D 44 -10.333 0.707 -27.924 1.00 25.67 C \nATOM 3610 C SER D 44 -11.604 0.898 -27.554 1.00 26.66 C \nATOM 3611 O SER D 44 -12.646 0.619 -28.203 1.00 32.13 O \nATOM 3612 CB SER D 44 -10.139 -0.585 -28.237 1.00 42.87 C \nATOM 3613 OG SER D 44 -10.504 -1.572 -27.556 1.00 44.29 O \nATOM 3614 N PHE D 45 -12.328 1.230 -26.297 1.00 27.34 N \nATOM 3615 CA PHE D 45 -13.753 1.140 -25.852 1.00 24.93 C \nATOM 3616 C PHE D 45 -14.575 2.593 -26.282 1.00 23.30 C \nATOM 3617 O PHE D 45 -15.815 2.187 -25.861 1.00 31.71 O \nATOM 3618 CB PHE D 45 -13.703 0.919 -24.328 1.00 26.07 C \nATOM 3619 CG PHE D 45 -13.645 -0.527 -24.075 1.00 19.10 C \nATOM 3620 CD1 PHE D 45 -14.209 -0.901 -22.815 1.00 43.96 C \nATOM 3621 CD2 PHE D 45 -13.155 -1.495 -24.645 1.00 26.17 C \nATOM 3622 CE1 PHE D 45 -14.066 -2.469 -22.506 1.00 29.49 C \nATOM 3623 CE2 PHE D 45 -12.912 -2.782 -24.307 1.00 32.75 C \nATOM 3624 CZ PHE D 45 -13.459 -3.397 -23.316 1.00 28.04 C \nATOM 3625 N GLY D 46 -14.104 3.279 -26.525 1.00 35.08 N \nATOM 3626 CA GLY D 46 -14.935 4.262 -26.788 1.00 34.51 C \nATOM 3627 C GLY D 46 -15.024 5.841 -25.884 1.00 32.00 C \nATOM 3628 O GLY D 46 -13.703 5.710 -25.436 1.00 42.65 O \nATOM 3629 N ASP D 47 -16.270 6.088 -25.501 1.00 33.75 N \nATOM 3630 CA ASP D 47 -15.315 7.928 -25.257 1.00 43.29 C \nATOM 3631 C ASP D 47 -15.918 7.002 -23.097 1.00 24.69 C \nATOM 3632 O ASP D 47 -17.090 6.340 -23.091 1.00 33.08 O \nATOM 3633 CB ASP D 47 -17.246 8.111 -25.348 1.00 48.49 C \nATOM 3634 CG ASP D 47 -17.316 9.636 -24.481 1.00 50.77 C \nATOM 3635 OD1 ASP D 47 -18.624 9.821 -24.553 1.00 57.75 O \nATOM 3636 OD2 ASP D 47 -16.233 10.163 -24.247 1.00 45.03 O \nATOM 3637 N LEU D 48 -14.887 7.498 -22.782 1.00 25.73 N \nATOM 3638 CA LEU D 48 -14.700 7.013 -21.145 1.00 29.97 C \nATOM 3639 C LEU D 48 -14.723 8.417 -20.213 1.00 32.06 C \nATOM 3640 O LEU D 48 -13.912 8.444 -19.219 1.00 36.43 O \nATOM 3641 CB LEU D 48 -13.472 6.468 -21.109 1.00 41.80 C \nATOM 3642 CG LEU D 48 -13.862 5.004 -21.634 1.00 22.03 C \nATOM 3643 CD1 LEU D 48 -12.363 4.146 -21.342 1.00 37.56 C \nATOM 3644 CD2 LEU D 48 -15.085 4.189 -21.243 1.00 29.67 C \nATOM 3645 N SER D 49 -15.191 9.523 -21.130 1.00 38.40 N \nATOM 3646 CA SER D 49 -14.387 10.788 -20.677 1.00 43.30 C \nATOM 3647 C SER D 49 -15.473 11.721 -19.486 1.00 46.97 C \nATOM 3648 O SER D 49 -14.763 12.145 -18.356 1.00 46.32 O \nATOM 3649 CB SER D 49 -14.644 11.939 -21.771 1.00 47.25 C \nATOM 3650 OG SER D 49 -16.017 12.123 -22.081 1.00 49.74 O \nATOM 3651 N THR D 50 -16.621 11.041 -19.530 1.00 43.91 N \nATOM 3652 CA THR D 50 -16.855 11.313 -17.860 1.00 36.95 C \nATOM 3653 C THR D 50 -18.023 10.172 -17.341 1.00 36.10 C \nATOM 3654 O THR D 50 -18.171 9.157 -18.076 1.00 28.99 O \nATOM 3655 CB THR D 50 -18.590 12.293 -18.547 1.00 37.26 C \nATOM 3656 OG1 THR D 50 -19.750 11.618 -19.297 1.00 36.38 O \nATOM 3657 CG2 THR D 50 -18.025 13.508 -19.178 1.00 56.40 C \nATOM 3658 N PRO D 51 -18.501 10.284 -16.193 1.00 37.42 N \nATOM 3659 CA PRO D 51 -19.225 9.303 -15.560 1.00 32.59 C \nATOM 3660 C PRO D 51 -20.269 8.625 -16.174 1.00 29.25 C \nATOM 3661 O PRO D 51 -20.632 7.313 -16.333 1.00 26.15 O \nATOM 3662 CB PRO D 51 -19.687 9.933 -14.153 1.00 37.41 C \nATOM 3663 CG PRO D 51 -18.587 10.776 -13.939 1.00 36.57 C \nATOM 3664 CD PRO D 51 -18.147 11.586 -15.357 1.00 42.54 C \nATOM 3665 N ASP D 52 -21.166 9.545 -16.896 1.00 30.65 N \nATOM 3666 CA ASP D 52 -22.575 8.738 -17.587 1.00 39.40 C \nATOM 3667 C ASP D 52 -21.861 8.056 -18.864 1.00 56.69 C \nATOM 3668 O ASP D 52 -22.611 7.193 -19.113 1.00 40.69 O \nATOM 3669 CB ASP D 52 -23.192 10.048 -17.807 1.00 43.19 C \nATOM 3670 CG ASP D 52 -24.003 11.080 -16.646 1.00 63.04 C \nATOM 3671 OD1 ASP D 52 -23.975 10.324 -15.803 1.00 49.71 O \nATOM 3672 OD2 ASP D 52 -21.902 12.263 -16.248 1.00 60.40 O \nATOM 3673 N ALA D 53 -21.035 8.713 -19.489 1.00 26.05 N \nATOM 3674 CA ALA D 53 -20.460 8.256 -20.648 1.00 33.75 C \nATOM 3675 C ALA D 53 -19.850 6.612 -20.478 1.00 42.76 C \nATOM 3676 O ALA D 53 -20.052 5.785 -20.744 1.00 38.58 O \nATOM 3677 CB ALA D 53 -19.424 8.739 -21.252 1.00 40.18 C \nATOM 3678 N VAL D 54 -18.829 6.696 -19.306 1.00 27.10 N \nATOM 3679 CA VAL D 54 -18.358 5.224 -18.836 1.00 25.12 C \nATOM 3680 C VAL D 54 -19.446 4.410 -18.467 1.00 26.50 C \nATOM 3681 O VAL D 54 -19.614 3.128 -18.953 1.00 24.76 O \nATOM 3682 CB VAL D 54 -17.388 5.607 -17.705 1.00 26.67 C \nATOM 3683 CG1 VAL D 54 -17.066 4.042 -17.246 1.00 25.19 C \nATOM 3684 CG2 VAL D 54 -16.359 6.289 -17.975 1.00 31.48 C \nATOM 3685 N MET D 55 -20.628 4.739 -17.700 1.00 25.87 N \nATOM 3686 CA MET D 55 -21.589 3.767 -17.229 1.00 29.84 C \nATOM 3687 C MET D 55 -22.865 3.307 -18.556 1.00 35.52 C \nATOM 3688 O MET D 55 -23.112 2.208 -18.285 1.00 32.07 O \nATOM 3689 CB MET D 55 -22.456 4.472 -15.982 1.00 26.28 C \nATOM 3690 CG MET D 55 -21.631 4.626 -15.056 1.00 36.16 C \nATOM 3691 SD MET D 55 -20.389 3.558 -14.111 1.00 25.36 S \nATOM 3692 CE MET D 55 -21.479 2.431 -13.702 1.00 19.21 C \nATOM 3693 N GLY D 56 -22.639 4.442 -19.311 1.00 30.97 N \nATOM 3694 CA GLY D 56 -23.658 3.737 -20.126 1.00 35.09 C \nATOM 3695 C GLY D 56 -22.967 3.067 -21.283 1.00 44.75 C \nATOM 3696 O GLY D 56 -23.331 2.815 -22.514 1.00 34.49 O \nATOM 3697 N ASN D 57 -21.558 3.094 -21.617 1.00 25.90 N \nATOM 3698 CA ASN D 57 -20.747 2.578 -22.658 1.00 29.86 C \nATOM 3699 C ASN D 57 -21.034 1.130 -22.652 1.00 26.15 C \nATOM 3700 O ASN D 57 -20.989 0.128 -21.968 1.00 26.55 O \nATOM 3701 CB ASN D 57 -19.324 2.902 -22.444 1.00 30.42 C \nATOM 3702 CG ASN D 57 -18.502 2.332 -23.503 1.00 23.49 C \nATOM 3703 OD1 ASN D 57 -18.423 1.194 -24.009 1.00 31.02 O \nATOM 3704 ND2 ASN D 57 -17.712 3.179 -23.808 1.00 27.30 N \nATOM 3705 N PRO D 58 -21.467 0.671 -23.926 1.00 29.25 N \nATOM 3706 CA PRO D 58 -21.926 -0.726 -24.096 1.00 25.97 C \nATOM 3707 C PRO D 58 -20.503 -1.629 -24.124 1.00 16.05 C \nATOM 3708 O PRO D 58 -20.837 -2.940 -23.655 1.00 24.61 O \nATOM 3709 CB PRO D 58 -22.522 -0.927 -25.620 1.00 33.18 C \nATOM 3710 CG PRO D 58 -21.947 0.977 -25.418 1.00 59.49 C \nATOM 3711 CD PRO D 58 -21.892 1.180 -25.502 1.00 43.36 C \nATOM 3712 N LYS D 59 -19.460 -1.283 -24.501 1.00 21.03 N \nATOM 3713 CA LYS D 59 -18.361 -2.042 -24.450 1.00 25.38 C \nATOM 3714 C LYS D 59 -17.715 -2.407 -22.856 1.00 17.84 C \nATOM 3715 O LYS D 59 -17.308 -3.569 -22.731 1.00 21.39 O \nATOM 3716 CB LYS D 59 -17.227 -1.661 -25.270 1.00 32.15 C \nATOM 3717 CG LYS D 59 -17.383 -1.768 -26.732 1.00 48.59 C \nATOM 3718 CD LYS D 59 -16.823 -1.145 -27.228 1.00 53.12 C \nATOM 3719 CE LYS D 59 -15.877 -1.703 -28.754 1.00 53.54 C \nATOM 3720 NZ LYS D 59 -16.728 -0.847 -29.838 1.00 62.98 N \nATOM 3721 N VAL D 60 -18.099 -1.250 -22.201 1.00 18.98 N \nATOM 3722 CA VAL D 60 -17.893 -1.490 -20.566 1.00 19.06 C \nATOM 3723 C VAL D 60 -18.582 -2.535 -20.118 1.00 17.34 C \nATOM 3724 O VAL D 60 -18.311 -3.436 -19.262 1.00 23.46 O \nATOM 3725 CB VAL D 60 -17.740 -0.068 -19.973 1.00 21.26 C \nATOM 3726 CG1 VAL D 60 -17.894 -0.452 -18.381 1.00 33.14 C \nATOM 3727 CG2 VAL D 60 -16.838 0.852 -20.547 1.00 22.06 C \nATOM 3728 N LYS D 61 -20.037 -2.374 -20.306 1.00 22.59 N \nATOM 3729 CA LYS D 61 -21.055 -3.383 -19.935 1.00 26.15 C \nATOM 3730 C LYS D 61 -20.810 -4.741 -20.319 1.00 17.30 C \nATOM 3731 O LYS D 61 -20.683 -5.728 -19.595 1.00 21.45 O \nATOM 3732 CB LYS D 61 -22.507 -2.996 -20.257 1.00 26.85 C \nATOM 3733 CG LYS D 61 -22.914 -1.601 -19.668 1.00 38.21 C \nATOM 3734 CD LYS D 61 -23.980 -1.298 -20.293 1.00 63.66 C \nATOM 3735 CE LYS D 61 -25.073 -0.202 -19.530 1.00 68.06 C \nATOM 3736 NZ LYS D 61 -26.116 0.022 -20.150 1.00 60.84 N \nATOM 3737 N ALA D 62 -20.349 -4.906 -21.599 1.00 19.16 N \nATOM 3738 CA ALA D 62 -20.005 -6.284 -22.177 1.00 20.58 C \nATOM 3739 C ALA D 62 -18.862 -7.045 -21.486 1.00 20.27 C \nATOM 3740 O ALA D 62 -18.872 -8.142 -21.107 1.00 20.37 O \nATOM 3741 CB ALA D 62 -19.803 -6.090 -23.619 1.00 22.88 C \nATOM 3742 N HIS D 63 -17.847 -6.087 -21.291 1.00 19.01 N \nATOM 3743 CA HIS D 63 -16.655 -6.703 -20.657 1.00 22.19 C \nATOM 3744 C HIS D 63 -16.866 -6.900 -19.133 1.00 18.77 C \nATOM 3745 O HIS D 63 -16.263 -7.930 -18.702 1.00 19.91 O \nATOM 3746 CB HIS D 63 -15.613 -5.996 -20.822 1.00 33.38 C \nATOM 3747 CG HIS D 63 -13.969 -6.285 -20.598 1.00 22.34 C \nATOM 3748 ND1 HIS D 63 -13.645 -7.369 -21.205 1.00 25.81 N \nATOM 3749 CD2 HIS D 63 -13.423 -5.898 -19.324 1.00 33.81 C \nATOM 3750 CE1 HIS D 63 -12.413 -7.623 -20.166 1.00 24.99 C \nATOM 3751 NE2 HIS D 63 -12.303 -6.521 -19.735 1.00 32.42 N \nATOM 3752 N GLY D 64 -17.554 -5.957 -18.637 1.00 15.38 N \nATOM 3753 CA GLY D 64 -17.922 -6.237 -17.300 1.00 18.66 C \nATOM 3754 C GLY D 64 -18.656 -7.558 -16.822 1.00 23.30 C \nATOM 3755 O GLY D 64 -18.361 -8.374 -16.052 1.00 21.27 O \nATOM 3756 N LYS D 65 -19.546 -7.946 -17.963 1.00 22.12 N \nATOM 3757 CA LYS D 65 -20.149 -9.350 -17.810 1.00 26.40 C \nATOM 3758 C LYS D 65 -19.206 -10.475 -18.054 1.00 25.29 C \nATOM 3759 O LYS D 65 -19.376 -11.449 -17.320 1.00 24.58 O \nATOM 3760 CB LYS D 65 -21.237 -9.249 -19.016 1.00 42.10 C \nATOM 3761 CG LYS D 65 -21.741 -10.662 -18.763 1.00 41.04 C \nATOM 3762 CD LYS D 65 -22.779 -10.191 -20.722 1.00 41.66 C \nATOM 3763 CE LYS D 65 -22.954 -12.381 -20.558 1.00 58.61 C \nATOM 3764 NZ LYS D 65 -24.294 -12.168 -21.421 1.00 49.59 N \nATOM 3765 N LYS D 66 -18.192 -10.318 -18.949 1.00 22.59 N \nATOM 3766 CA LYS D 66 -17.187 -11.342 -19.305 1.00 23.91 C \nATOM 3767 C LYS D 66 -16.648 -11.569 -17.853 1.00 25.32 C \nATOM 3768 O LYS D 66 -16.190 -12.713 -17.500 1.00 23.23 O \nATOM 3769 CB LYS D 66 -16.360 -10.927 -20.397 1.00 18.18 C \nATOM 3770 CG LYS D 66 -15.506 -11.226 -21.025 1.00 49.93 C \nATOM 3771 CD LYS D 66 -15.452 -11.136 -23.086 1.00 31.44 C \nATOM 3772 CE LYS D 66 -14.594 -13.236 -23.101 1.00 50.83 C \nATOM 3773 NZ LYS D 66 -13.105 -13.073 -24.350 1.00 53.30 N \nATOM 3774 N VAL D 67 -16.012 -10.379 -17.238 1.00 17.89 N \nATOM 3775 CA VAL D 67 -15.129 -10.761 -16.039 1.00 17.07 C \nATOM 3776 C VAL D 67 -15.858 -11.174 -14.995 1.00 11.37 C \nATOM 3777 O VAL D 67 -15.392 -12.090 -14.267 1.00 18.26 O \nATOM 3778 CB VAL D 67 -14.485 -9.126 -15.950 1.00 18.16 C \nATOM 3779 CG1 VAL D 67 -14.204 -9.183 -14.372 1.00 22.61 C \nATOM 3780 CG2 VAL D 67 -13.683 -8.637 -17.078 1.00 19.30 C \nATOM 3781 N LEU D 68 -17.081 -10.772 -14.714 1.00 12.24 N \nATOM 3782 CA LEU D 68 -17.709 -11.246 -13.544 1.00 14.83 C \nATOM 3783 C LEU D 68 -18.294 -12.710 -13.662 1.00 13.25 C \nATOM 3784 O LEU D 68 -18.430 -13.575 -12.845 1.00 18.25 O \nATOM 3785 CB LEU D 68 -18.960 -10.522 -12.977 1.00 23.35 C \nATOM 3786 CG LEU D 68 -19.065 -9.950 -11.782 1.00 32.52 C \nATOM 3787 CD1 LEU D 68 -18.211 -10.021 -10.888 1.00 40.78 C \nATOM 3788 CD2 LEU D 68 -20.119 -9.201 -11.516 1.00 39.22 C \nATOM 3789 N GLY D 69 -18.532 -13.001 -15.044 1.00 22.38 N \nATOM 3790 CA GLY D 69 -18.677 -14.387 -15.364 1.00 27.48 C \nATOM 3791 C GLY D 69 -17.639 -15.482 -15.016 1.00 17.57 C \nATOM 3792 O GLY D 69 -17.849 -16.416 -14.366 1.00 21.01 O \nATOM 3793 N ALA D 70 -16.381 -14.966 -15.333 1.00 17.61 N \nATOM 3794 CA ALA D 70 -15.237 -15.816 -14.969 1.00 17.42 C \nATOM 3795 C ALA D 70 -15.098 -15.818 -13.537 1.00 19.59 C \nATOM 3796 O ALA D 70 -14.642 -16.873 -12.761 1.00 18.72 O \nATOM 3797 CB ALA D 70 -14.109 -15.221 -15.702 1.00 18.83 C \nATOM 3798 N PHE D 71 -15.369 -14.689 -12.922 1.00 18.97 N \nATOM 3799 CA PHE D 71 -15.352 -14.546 -11.295 1.00 24.55 C \nATOM 3800 C PHE D 71 -16.405 -15.564 -10.716 1.00 22.73 C \nATOM 3801 O PHE D 71 -15.988 -16.296 -9.916 1.00 26.00 O \nATOM 3802 CB PHE D 71 -15.526 -13.076 -10.943 1.00 18.78 C \nATOM 3803 CG PHE D 71 -15.587 -12.889 -9.418 1.00 15.63 C \nATOM 3804 CD1 PHE D 71 -14.330 -12.356 -8.913 1.00 23.81 C \nATOM 3805 CD2 PHE D 71 -16.955 -13.108 -8.941 1.00 34.86 C \nATOM 3806 CE1 PHE D 71 -14.431 -12.324 -7.507 1.00 19.91 C \nATOM 3807 CE2 PHE D 71 -16.645 -13.000 -7.472 1.00 36.36 C \nATOM 3808 CZ PHE D 71 -15.423 -12.584 -6.796 1.00 26.08 C \nATOM 3809 N SER D 72 -17.526 -15.632 -11.448 1.00 19.94 N \nATOM 3810 CA SER D 72 -18.560 -16.484 -11.205 1.00 23.38 C \nATOM 3811 C SER D 72 -18.098 -17.836 -10.814 1.00 24.72 C \nATOM 3812 O SER D 72 -18.305 -18.802 -9.908 1.00 26.53 O \nATOM 3813 CB SER D 72 -20.212 -16.588 -11.400 1.00 29.23 C \nATOM 3814 OG SER D 72 -20.268 -15.282 -11.624 1.00 41.11 O \nATOM 3815 N ASP D 73 -17.601 -18.307 -12.047 1.00 28.33 N \nATOM 3816 CA ASP D 73 -16.810 -19.464 -12.087 1.00 41.54 C \nATOM 3817 C ASP D 73 -16.106 -20.105 -11.342 1.00 28.94 C \nATOM 3818 O ASP D 73 -15.997 -21.061 -10.645 1.00 34.21 O \nATOM 3819 CB ASP D 73 -16.190 -20.100 -13.720 1.00 46.96 C \nATOM 3820 CG ASP D 73 -17.426 -20.027 -14.053 1.00 54.92 C \nATOM 3821 OD1 ASP D 73 -18.701 -19.481 -14.810 1.00 44.49 O \nATOM 3822 OD2 ASP D 73 -16.811 -19.333 -16.112 1.00 50.27 O \nATOM 3823 N GLY D 74 -15.211 -19.059 -10.501 1.00 26.75 N \nATOM 3824 CA GLY D 74 -14.376 -19.390 -9.473 1.00 22.69 C \nATOM 3825 C GLY D 74 -14.851 -19.537 -8.039 1.00 23.14 C \nATOM 3826 O GLY D 74 -14.419 -20.191 -7.094 1.00 29.20 O \nATOM 3827 N LEU D 75 -16.177 -18.924 -8.005 1.00 21.18 N \nATOM 3828 CA LEU D 75 -16.870 -19.385 -6.815 1.00 34.17 C \nATOM 3829 C LEU D 75 -17.117 -20.780 -6.565 1.00 37.46 C \nATOM 3830 O LEU D 75 -17.563 -21.063 -5.534 1.00 40.90 O \nATOM 3831 CB LEU D 75 -18.078 -18.207 -6.714 1.00 36.63 C \nATOM 3832 CG LEU D 75 -17.957 -16.908 -6.209 1.00 28.96 C \nATOM 3833 CD1 LEU D 75 -16.674 -16.783 -5.652 1.00 54.84 C \nATOM 3834 CD2 LEU D 75 -18.450 -15.831 -6.570 1.00 41.72 C \nATOM 3835 N ALA D 76 -17.372 -21.329 -7.689 1.00 36.74 N \nATOM 3836 CA ALA D 76 -17.490 -23.239 -8.009 1.00 46.27 C \nATOM 3837 C ALA D 76 -16.460 -23.394 -7.753 1.00 39.68 C \nATOM 3838 O ALA D 76 -16.371 -24.793 -7.251 1.00 39.55 O \nATOM 3839 CB ALA D 76 -18.034 -22.779 -9.158 1.00 52.59 C \nATOM 3840 N HIS D 77 -15.221 -22.931 -7.252 1.00 34.88 N \nATOM 3841 CA HIS D 77 -14.175 -23.705 -7.014 1.00 37.75 C \nATOM 3842 C HIS D 77 -12.911 -22.947 -6.253 1.00 36.30 C \nATOM 3843 O HIS D 77 -11.715 -22.807 -6.207 1.00 30.91 O \nATOM 3844 CB HIS D 77 -13.016 -23.968 -8.303 1.00 35.95 C \nATOM 3845 CG HIS D 77 -13.662 -24.672 -9.381 1.00 39.15 C \nATOM 3846 ND1 HIS D 77 -14.327 -23.756 -10.232 1.00 58.22 N \nATOM 3847 CD2 HIS D 77 -13.455 -26.062 -9.566 1.00 48.66 C \nATOM 3848 CE1 HIS D 77 -15.214 -25.034 -11.337 1.00 49.77 C \nATOM 3849 NE2 HIS D 77 -14.945 -25.798 -10.683 1.00 36.55 N \nATOM 3850 N LEU D 78 -13.652 -22.590 -4.941 1.00 30.38 N \nATOM 3851 CA LEU D 78 -13.049 -22.225 -3.904 1.00 35.53 C \nATOM 3852 C LEU D 78 -11.853 -22.307 -3.241 1.00 31.52 C \nATOM 3853 O LEU D 78 -11.095 -21.930 -2.681 1.00 30.87 O \nATOM 3854 CB LEU D 78 -14.166 -21.218 -2.929 1.00 35.71 C \nATOM 3855 CG LEU D 78 -14.517 -19.696 -3.089 1.00 42.09 C \nATOM 3856 CD1 LEU D 78 -16.000 -19.812 -2.269 1.00 40.33 C \nATOM 3857 CD2 LEU D 78 -14.206 -18.936 -3.409 1.00 43.79 C \nATOM 3858 N ASP D 79 -11.841 -23.798 -3.366 1.00 27.09 N \nATOM 3859 CA ASP D 79 -10.671 -24.163 -2.603 1.00 39.93 C \nATOM 3860 C ASP D 79 -9.351 -24.818 -3.691 1.00 38.31 C \nATOM 3861 O ASP D 79 -8.220 -24.950 -3.380 1.00 37.24 O \nATOM 3862 CB ASP D 79 -11.204 -25.807 -2.720 1.00 49.19 C \nATOM 3863 CG ASP D 79 -12.348 -25.806 -2.280 1.00 60.14 C \nATOM 3864 OD1 ASP D 79 -12.747 -27.563 -1.436 1.00 58.54 O \nATOM 3865 OD2 ASP D 79 -11.720 -25.378 -0.450 1.00 49.76 O \nATOM 3866 N ASN D 80 -9.928 -24.165 -4.813 1.00 33.30 N \nATOM 3867 CA ASN D 80 -8.432 -24.074 -5.725 1.00 41.52 C \nATOM 3868 C ASN D 80 -8.757 -22.972 -7.024 1.00 29.72 C \nATOM 3869 O ASN D 80 -8.410 -23.186 -8.009 1.00 26.63 O \nATOM 3870 CB ASN D 80 -8.335 -25.027 -6.387 1.00 65.88 C \nATOM 3871 CG ASN D 80 -8.226 -26.006 -7.178 1.00 79.70 C \nATOM 3872 OD1 ASN D 80 -6.646 -26.141 -7.665 1.00 64.12 O \nATOM 3873 ND2 ASN D 80 -9.445 -26.052 -7.340 1.00 80.04 N \nATOM 3874 N LEU D 81 -8.454 -21.884 -6.206 1.00 24.36 N \nATOM 3875 CA LEU D 81 -8.539 -20.715 -7.081 1.00 25.83 C \nATOM 3876 C LEU D 81 -7.273 -20.637 -8.041 1.00 31.94 C \nATOM 3877 O LEU D 81 -7.415 -20.270 -9.214 1.00 25.17 O \nATOM 3878 CB LEU D 81 -8.579 -19.629 -6.126 1.00 20.37 C \nATOM 3879 CG LEU D 81 -9.997 -19.259 -5.589 1.00 25.65 C \nATOM 3880 CD1 LEU D 81 -9.956 -18.414 -4.674 1.00 40.59 C \nATOM 3881 CD2 LEU D 81 -11.103 -19.225 -6.396 1.00 23.30 C \nATOM 3882 N LYS D 82 -6.051 -20.893 -7.415 1.00 30.20 N \nATOM 3883 CA LYS D 82 -4.933 -20.852 -8.394 1.00 28.24 C \nATOM 3884 C LYS D 82 -5.124 -21.707 -9.528 1.00 33.91 C \nATOM 3885 O LYS D 82 -4.821 -21.459 -10.648 1.00 25.48 O \nATOM 3886 CB LYS D 82 -3.611 -21.239 -7.521 1.00 33.73 C \nATOM 3887 CG LYS D 82 -3.123 -20.210 -6.921 1.00 40.61 C \nATOM 3888 CD LYS D 82 -1.453 -20.533 -6.100 1.00 64.29 C \nATOM 3889 CE LYS D 82 -2.245 -18.592 -4.901 1.00 50.61 C \nATOM 3890 NZ LYS D 82 -1.640 -20.210 -4.012 1.00 57.77 N \nATOM 3891 N GLY D 83 -5.684 -23.133 -9.543 1.00 30.21 N \nATOM 3892 CA GLY D 83 -5.556 -24.039 -10.631 1.00 23.41 C \nATOM 3893 C GLY D 83 -6.710 -23.708 -11.373 1.00 31.79 C \nATOM 3894 O GLY D 83 -6.545 -23.384 -12.827 1.00 27.38 O \nATOM 3895 N THR D 84 -7.929 -22.850 -10.943 1.00 27.06 N \nATOM 3896 CA THR D 84 -8.896 -22.475 -11.769 1.00 31.17 C \nATOM 3897 C THR D 84 -8.254 -21.368 -12.862 1.00 35.08 C \nATOM 3898 O THR D 84 -9.023 -21.163 -13.732 1.00 26.93 O \nATOM 3899 CB THR D 84 -10.186 -21.934 -10.990 1.00 26.68 C \nATOM 3900 OG1 THR D 84 -10.450 -22.939 -10.341 1.00 41.82 O \nATOM 3901 CG2 THR D 84 -11.436 -21.350 -11.615 1.00 32.36 C \nATOM 3902 N PHE D 85 -7.713 -20.405 -12.026 1.00 23.78 N \nATOM 3903 CA PHE D 85 -7.538 -18.984 -12.806 1.00 17.94 C \nATOM 3904 C PHE D 85 -6.138 -19.115 -13.564 1.00 20.32 C \nATOM 3905 O PHE D 85 -5.528 -18.116 -14.137 1.00 18.46 O \nATOM 3906 CB PHE D 85 -7.425 -17.913 -11.819 1.00 16.82 C \nATOM 3907 CG PHE D 85 -8.885 -17.567 -11.680 1.00 15.41 C \nATOM 3908 CD1 PHE D 85 -9.422 -17.861 -10.346 1.00 21.43 C \nATOM 3909 CD2 PHE D 85 -9.605 -16.833 -12.552 1.00 29.52 C \nATOM 3910 CE1 PHE D 85 -10.820 -17.512 -9.993 1.00 27.35 C \nATOM 3911 CE2 PHE D 85 -11.060 -16.678 -12.198 1.00 23.38 C \nATOM 3912 CZ PHE D 85 -11.788 -16.979 -10.988 1.00 20.96 C \nATOM 3913 N ALA D 86 -5.306 -20.190 -13.510 1.00 16.78 N \nATOM 3914 CA ALA D 86 -3.786 -20.129 -13.990 1.00 21.66 C \nATOM 3915 C ALA D 86 -3.859 -19.751 -15.592 1.00 13.70 C \nATOM 3916 O ALA D 86 -2.977 -18.900 -15.942 1.00 16.83 O \nATOM 3917 CB ALA D 86 -3.276 -21.717 -14.150 1.00 23.60 C \nATOM 3918 N THR D 87 -4.799 -20.235 -16.291 1.00 17.09 N \nATOM 3919 CA THR D 87 -4.700 -19.770 -17.696 1.00 15.85 C \nATOM 3920 C THR D 87 -4.913 -18.223 -17.934 1.00 17.61 C \nATOM 3921 O THR D 87 -4.226 -17.589 -18.665 1.00 21.97 O \nATOM 3922 CB THR D 87 -5.803 -20.551 -18.552 1.00 23.34 C \nATOM 3923 OG1 THR D 87 -5.495 -21.943 -18.388 1.00 26.37 O \nATOM 3924 CG2 THR D 87 -5.595 -20.344 -19.930 1.00 26.08 C \nATOM 3925 N LEU D 88 -5.980 -17.807 -17.359 1.00 19.60 N \nATOM 3926 CA LEU D 88 -6.271 -16.457 -17.415 1.00 18.18 C \nATOM 3927 C LEU D 88 -5.187 -15.518 -16.684 1.00 15.66 C \nATOM 3928 O LEU D 88 -4.841 -14.368 -17.168 1.00 16.54 O \nATOM 3929 CB LEU D 88 -7.631 -16.058 -16.725 1.00 24.93 C \nATOM 3930 CG LEU D 88 -8.806 -16.413 -17.604 1.00 29.68 C \nATOM 3931 CD1 LEU D 88 -9.913 -16.362 -16.626 1.00 33.11 C \nATOM 3932 CD2 LEU D 88 -8.780 -15.785 -18.779 1.00 21.96 C \nATOM 3933 N SER D 89 -4.550 -16.190 -15.577 1.00 21.20 N \nATOM 3934 CA SER D 89 -3.384 -15.545 -14.950 1.00 17.78 C \nATOM 3935 C SER D 89 -2.295 -15.067 -15.986 1.00 16.70 C \nATOM 3936 O SER D 89 -1.619 -14.055 -16.257 1.00 15.86 O \nATOM 3937 CB SER D 89 -2.725 -16.272 -13.880 1.00 19.29 C \nATOM 3938 OG SER D 89 -1.733 -15.529 -13.240 1.00 14.95 O \nATOM 3939 N GLU D 90 -1.806 -16.218 -16.719 1.00 15.58 N \nATOM 3940 CA GLU D 90 -0.961 -16.101 -17.900 1.00 21.65 C \nATOM 3941 C GLU D 90 -1.319 -15.129 -19.030 1.00 13.57 C \nATOM 3942 O GLU D 90 -0.576 -14.403 -19.451 1.00 18.38 O \nATOM 3943 CB GLU D 90 -0.700 -17.640 -18.253 1.00 19.08 C \nATOM 3944 CG GLU D 90 0.585 -17.390 -19.009 1.00 38.09 C \nATOM 3945 CD GLU D 90 0.916 -19.788 -19.196 1.00 62.85 C \nATOM 3946 OE1 GLU D 90 0.495 -19.279 -20.696 1.00 54.38 O \nATOM 3947 OE2 GLU D 90 -0.172 -20.134 -18.632 1.00 49.69 O \nATOM 3948 N LEU D 91 -2.614 -15.260 -19.279 1.00 12.64 N \nATOM 3949 CA LEU D 91 -2.918 -14.282 -20.199 1.00 11.29 C \nATOM 3950 C LEU D 91 -2.769 -12.767 -19.975 1.00 14.82 C \nATOM 3951 O LEU D 91 -2.486 -11.814 -20.708 1.00 14.36 O \nATOM 3952 CB LEU D 91 -4.443 -14.616 -20.526 1.00 13.30 C \nATOM 3953 CG LEU D 91 -5.325 -13.643 -21.412 1.00 17.13 C \nATOM 3954 CD1 LEU D 91 -4.702 -13.618 -23.000 1.00 25.95 C \nATOM 3955 CD2 LEU D 91 -6.752 -13.787 -21.472 1.00 20.87 C \nATOM 3956 N HIS D 92 -3.278 -12.509 -18.598 1.00 14.55 N \nATOM 3957 CA HIS D 92 -3.429 -10.968 -18.356 1.00 18.41 C \nATOM 3958 C HIS D 92 -1.750 -10.659 -17.942 1.00 25.22 C \nATOM 3959 O HIS D 92 -1.542 -9.487 -18.276 1.00 15.09 O \nATOM 3960 CB HIS D 92 -3.870 -11.061 -16.956 1.00 16.94 C \nATOM 3961 CG HIS D 92 -5.443 -10.779 -17.044 1.00 14.87 C \nATOM 3962 ND1 HIS D 92 -6.226 -12.088 -17.324 1.00 14.65 N \nATOM 3963 CD2 HIS D 92 -6.494 -9.930 -17.027 1.00 12.93 C \nATOM 3964 CE1 HIS D 92 -7.513 -11.488 -17.344 1.00 12.97 C \nATOM 3965 NE2 HIS D 92 -7.794 -10.264 -17.456 1.00 18.10 N \nATOM 3966 N CYS D 93 -0.853 -11.610 -17.750 1.00 16.12 N \nATOM 3967 CA CYS D 93 0.671 -11.156 -17.799 1.00 16.35 C \nATOM 3968 C CYS D 93 1.184 -10.895 -19.303 1.00 18.55 C \nATOM 3969 O CYS D 93 1.616 -9.948 -19.471 1.00 17.22 O \nATOM 3970 CB CYS D 93 1.177 -12.201 -16.844 1.00 20.93 C \nATOM 3971 SG CYS D 93 3.106 -11.680 -16.838 1.00 18.90 S \nATOM 3972 N ASP D 94 1.071 -12.148 -19.853 1.00 14.32 N \nATOM 3973 CA ASP D 94 2.076 -12.170 -21.195 1.00 16.01 C \nATOM 3974 C ASP D 94 1.351 -11.461 -22.242 1.00 19.68 C \nATOM 3975 O ASP D 94 1.981 -11.016 -23.089 1.00 27.14 O \nATOM 3976 CB ASP D 94 2.163 -13.661 -21.334 1.00 20.44 C \nATOM 3977 CG ASP D 94 3.220 -14.533 -20.409 1.00 36.43 C \nATOM 3978 OD1 ASP D 94 3.523 -13.728 -19.788 1.00 32.86 O \nATOM 3979 OD2 ASP D 94 2.735 -15.960 -20.657 1.00 40.09 O \nATOM 3980 N LYS D 95 0.079 -11.509 -22.378 1.00 14.90 N \nATOM 3981 CA LYS D 95 -0.657 -10.830 -23.618 1.00 16.76 C \nATOM 3982 C LYS D 95 -1.037 -9.542 -23.369 1.00 18.82 C \nATOM 3983 O LYS D 95 -1.025 -8.517 -23.887 1.00 19.72 O \nATOM 3984 CB LYS D 95 -1.739 -11.719 -24.171 1.00 24.57 C \nATOM 3985 CG LYS D 95 -1.405 -13.254 -24.270 1.00 49.61 C \nATOM 3986 CD LYS D 95 0.033 -12.822 -25.830 1.00 60.17 C \nATOM 3987 CE LYS D 95 0.875 -13.698 -26.541 1.00 57.82 C \nATOM 3988 NZ LYS D 95 1.951 -12.652 -27.842 1.00 59.53 N \nATOM 3989 N LEU D 96 -1.816 -9.347 -21.943 1.00 16.80 N \nATOM 3990 CA LEU D 96 -2.489 -8.095 -21.711 1.00 16.58 C \nATOM 3991 C LEU D 96 -1.557 -6.998 -20.981 1.00 16.01 C \nATOM 3992 O LEU D 96 -2.025 -5.870 -20.986 1.00 15.73 O \nATOM 3993 CB LEU D 96 -3.813 -8.447 -21.040 1.00 21.01 C \nATOM 3994 CG LEU D 96 -4.799 -9.421 -21.657 1.00 22.06 C \nATOM 3995 CD1 LEU D 96 -6.039 -9.748 -20.763 1.00 15.50 C \nATOM 3996 CD2 LEU D 96 -5.152 -8.823 -22.921 1.00 34.04 C \nATOM 3997 N HIS D 97 -0.781 -7.579 -20.217 1.00 18.03 N \nATOM 3998 CA HIS D 97 0.244 -6.637 -19.580 1.00 18.48 C \nATOM 3999 C HIS D 97 -0.432 -5.796 -18.443 1.00 13.60 C \nATOM 4000 O HIS D 97 -0.253 -4.620 -18.215 1.00 15.07 O \nATOM 4001 CB HIS D 97 0.990 -5.653 -20.400 1.00 24.24 C \nATOM 4002 CG HIS D 97 1.776 -6.391 -21.656 1.00 28.24 C \nATOM 4003 ND1 HIS D 97 2.554 -7.432 -21.385 1.00 26.25 N \nATOM 4004 CD2 HIS D 97 1.271 -6.244 -22.910 1.00 35.10 C \nATOM 4005 CE1 HIS D 97 3.136 -7.961 -22.703 1.00 25.85 C \nATOM 4006 NE2 HIS D 97 2.325 -7.208 -23.322 1.00 28.28 N \nATOM 4007 N VAL D 98 -1.455 -6.545 -17.703 1.00 15.21 N \nATOM 4008 CA VAL D 98 -2.210 -5.794 -16.736 1.00 14.55 C \nATOM 4009 C VAL D 98 -1.489 -5.841 -15.285 1.00 10.52 C \nATOM 4010 O VAL D 98 -1.368 -7.002 -14.827 1.00 11.77 O \nATOM 4011 CB VAL D 98 -3.549 -6.468 -16.502 1.00 15.30 C \nATOM 4012 CG1 VAL D 98 -4.339 -5.933 -15.325 1.00 15.30 C \nATOM 4013 CG2 VAL D 98 -4.285 -6.152 -17.968 1.00 17.14 C \nATOM 4014 N ASP D 99 -1.167 -4.730 -14.701 1.00 9.86 N \nATOM 4015 CA ASP D 99 -0.610 -4.765 -13.282 1.00 10.99 C \nATOM 4016 C ASP D 99 -1.652 -5.465 -12.445 1.00 12.34 C \nATOM 4017 O ASP D 99 -2.837 -4.921 -12.433 1.00 15.90 O \nATOM 4018 CB ASP D 99 -0.421 -3.334 -12.976 1.00 12.59 C \nATOM 4019 CG ASP D 99 0.231 -3.018 -11.481 1.00 12.64 C \nATOM 4020 OD1 ASP D 99 0.529 -1.770 -11.464 1.00 11.35 O \nATOM 4021 OD2 ASP D 99 0.421 -4.097 -10.818 1.00 14.04 O \nATOM 4022 N PRO D 100 -1.293 -6.422 -11.755 1.00 16.57 N \nATOM 4023 CA PRO D 100 -2.075 -7.130 -10.712 1.00 11.14 C \nATOM 4024 C PRO D 100 -2.767 -6.164 -9.672 1.00 11.03 C \nATOM 4025 O PRO D 100 -3.730 -6.728 -9.131 1.00 12.40 O \nATOM 4026 CB PRO D 100 -1.455 -8.509 -10.454 1.00 18.57 C \nATOM 4027 CG PRO D 100 -0.120 -8.351 -10.644 1.00 16.52 C \nATOM 4028 CD PRO D 100 0.008 -7.085 -11.678 1.00 15.61 C \nATOM 4029 N GLU D 101 -2.120 -5.022 -9.432 1.00 9.29 N \nATOM 4030 CA GLU D 101 -2.721 -4.184 -8.535 1.00 12.45 C \nATOM 4031 C GLU D 101 -4.150 -3.766 -8.894 1.00 20.07 C \nATOM 4032 O GLU D 101 -5.139 -3.640 -8.044 1.00 15.47 O \nATOM 4033 CB GLU D 101 -1.898 -2.971 -8.352 1.00 18.48 C \nATOM 4034 CG GLU D 101 -2.751 -1.912 -7.301 1.00 30.49 C \nATOM 4035 CD GLU D 101 -2.928 -2.595 -5.361 1.00 32.99 C \nATOM 4036 OE1 GLU D 101 -1.814 -3.251 -5.501 1.00 22.72 O \nATOM 4037 OE2 GLU D 101 -3.790 -1.433 -5.275 1.00 37.16 O \nATOM 4038 N ASN D 102 -4.416 -3.866 -10.222 1.00 14.86 N \nATOM 4039 CA ASN D 102 -5.827 -3.553 -10.820 1.00 14.38 C \nATOM 4040 C ASN D 102 -6.730 -4.706 -10.375 1.00 12.83 C \nATOM 4041 O ASN D 102 -8.073 -4.305 -10.051 1.00 15.98 O \nATOM 4042 CB ASN D 102 -5.825 -3.726 -12.202 1.00 15.85 C \nATOM 4043 CG ASN D 102 -5.178 -2.418 -12.728 1.00 20.86 C \nATOM 4044 OD1 ASN D 102 -5.594 -1.386 -12.707 1.00 17.49 O \nATOM 4045 ND2 ASN D 102 -3.900 -2.610 -13.401 1.00 22.52 N \nATOM 4046 N PHE D 103 -6.450 -5.902 -10.088 1.00 11.06 N \nATOM 4047 CA PHE D 103 -7.223 -7.062 -9.594 1.00 11.10 C \nATOM 4048 C PHE D 103 -7.838 -6.627 -8.138 1.00 14.83 C \nATOM 4049 O PHE D 103 -9.038 -6.926 -7.755 1.00 12.07 O \nATOM 4050 CB PHE D 103 -6.641 -8.378 -9.453 1.00 14.26 C \nATOM 4051 CG PHE D 103 -5.978 -8.685 -10.884 1.00 14.43 C \nATOM 4052 CD1 PHE D 103 -6.722 -8.442 -12.150 1.00 22.91 C \nATOM 4053 CD2 PHE D 103 -4.777 -9.418 -10.920 1.00 19.84 C \nATOM 4054 CE1 PHE D 103 -6.285 -8.812 -13.376 1.00 22.48 C \nATOM 4055 CE2 PHE D 103 -4.350 -9.752 -12.200 1.00 13.44 C \nATOM 4056 CZ PHE D 103 -4.988 -9.426 -13.435 1.00 16.91 C \nATOM 4057 N ARG D 104 -6.979 -6.041 -7.313 1.00 14.96 N \nATOM 4058 CA ARG D 104 -7.236 -5.640 -5.946 1.00 18.64 C \nATOM 4059 C ARG D 104 -8.352 -4.439 -5.984 1.00 17.76 C \nATOM 4060 O ARG D 104 -9.251 -4.482 -5.206 1.00 14.29 O \nATOM 4061 CB ARG D 104 -5.925 -5.205 -5.097 1.00 19.67 C \nATOM 4062 CG ARG D 104 -5.188 -6.366 -5.055 1.00 39.66 C \nATOM 4063 CD ARG D 104 -3.686 -6.042 -4.324 1.00 67.99 C \nATOM 4064 NE ARG D 104 -3.285 -7.833 -4.405 1.00 67.11 N \nATOM 4065 CZ ARG D 104 -0.829 -7.130 -4.074 1.00 80.12 C \nATOM 4066 NH1 ARG D 104 -1.228 -5.714 -3.904 1.00 77.56 N \nATOM 4067 NH2 ARG D 104 -1.024 -7.904 -3.149 1.00 80.12 N \nATOM 4068 N LEU D 105 -8.019 -3.490 -6.857 1.00 14.78 N \nATOM 4069 CA LEU D 105 -8.933 -2.377 -6.997 1.00 11.66 C \nATOM 4070 C LEU D 105 -10.366 -2.815 -7.384 1.00 13.52 C \nATOM 4071 O LEU D 105 -11.325 -2.484 -6.781 1.00 12.56 O \nATOM 4072 CB LEU D 105 -8.385 -1.463 -7.865 1.00 16.32 C \nATOM 4073 CG LEU D 105 -7.155 -0.533 -7.691 1.00 23.61 C \nATOM 4074 CD1 LEU D 105 -6.564 0.347 -8.601 1.00 25.65 C \nATOM 4075 CD2 LEU D 105 -7.175 -0.008 -6.272 1.00 30.28 C \nATOM 4076 N LEU D 106 -10.388 -3.731 -8.359 1.00 11.11 N \nATOM 4077 CA LEU D 106 -11.776 -4.169 -8.774 1.00 10.81 C \nATOM 4078 C LEU D 106 -12.425 -4.909 -7.735 1.00 7.04 C \nATOM 4079 O LEU D 106 -13.596 -4.860 -7.508 1.00 8.65 O \nATOM 4080 CB LEU D 106 -11.565 -5.136 -9.996 1.00 12.84 C \nATOM 4081 CG LEU D 106 -12.908 -5.591 -10.559 1.00 16.25 C \nATOM 4082 CD1 LEU D 106 -13.855 -4.506 -11.046 1.00 16.77 C \nATOM 4083 CD2 LEU D 106 -12.516 -6.548 -11.540 1.00 20.04 C \nATOM 4084 N GLY D 107 -11.735 -5.688 -6.939 1.00 12.52 N \nATOM 4085 CA GLY D 107 -12.179 -6.516 -5.777 1.00 16.15 C \nATOM 4086 C GLY D 107 -12.899 -5.574 -4.792 1.00 14.99 C \nATOM 4087 O GLY D 107 -14.015 -5.773 -4.332 1.00 12.81 O \nATOM 4088 N ASN D 108 -12.285 -4.436 -4.514 1.00 12.36 N \nATOM 4089 CA ASN D 108 -12.802 -3.491 -3.621 1.00 14.00 C \nATOM 4090 C ASN D 108 -13.963 -2.724 -4.098 1.00 11.43 C \nATOM 4091 O ASN D 108 -15.056 -2.507 -3.385 1.00 12.39 O \nATOM 4092 CB ASN D 108 -11.844 -2.454 -3.053 1.00 18.57 C \nATOM 4093 CG ASN D 108 -10.617 -3.293 -1.988 1.00 22.26 C \nATOM 4094 OD1 ASN D 108 -11.199 -4.293 -1.311 1.00 22.78 O \nATOM 4095 ND2 ASN D 108 -9.853 -2.344 -1.843 1.00 30.03 N \nATOM 4096 N VAL D 109 -13.924 -2.387 -5.385 1.00 10.09 N \nATOM 4097 CA VAL D 109 -15.064 -1.848 -6.032 1.00 8.21 C \nATOM 4098 C VAL D 109 -16.234 -2.783 -6.101 1.00 9.89 C \nATOM 4099 O VAL D 109 -17.335 -2.321 -5.728 1.00 11.76 O \nATOM 4100 CB VAL D 109 -14.656 -1.351 -7.492 1.00 11.59 C \nATOM 4101 CG1 VAL D 109 -15.861 -0.846 -8.320 1.00 17.96 C \nATOM 4102 CG2 VAL D 109 -13.771 -0.178 -7.377 1.00 17.98 C \nATOM 4103 N LEU D 110 -15.952 -4.083 -6.403 1.00 9.62 N \nATOM 4104 CA LEU D 110 -17.024 -5.059 -6.369 1.00 14.08 C \nATOM 4105 C LEU D 110 -17.831 -5.035 -5.141 1.00 11.97 C \nATOM 4106 O LEU D 110 -19.008 -5.257 -4.826 1.00 10.97 O \nATOM 4107 CB LEU D 110 -16.600 -6.309 -6.770 1.00 15.34 C \nATOM 4108 CG LEU D 110 -17.478 -7.458 -6.761 1.00 14.97 C \nATOM 4109 CD1 LEU D 110 -18.670 -7.282 -7.592 1.00 23.21 C \nATOM 4110 CD2 LEU D 110 -16.862 -8.829 -7.132 1.00 26.92 C \nATOM 4111 N VAL D 111 -16.932 -5.013 -3.909 1.00 14.50 N \nATOM 4112 CA VAL D 111 -17.557 -5.003 -2.482 1.00 11.82 C \nATOM 4113 C VAL D 111 -18.496 -3.835 -2.339 1.00 14.01 C \nATOM 4114 O VAL D 111 -19.560 -3.938 -1.746 1.00 12.03 O \nATOM 4115 CB VAL D 111 -16.468 -5.174 -1.423 1.00 12.62 C \nATOM 4116 CG1 VAL D 111 -17.105 -4.887 -0.077 1.00 15.85 C \nATOM 4117 CG2 VAL D 111 -15.845 -6.615 -1.505 1.00 10.77 C \nATOM 4118 N CYS D 112 -17.954 -2.598 -2.876 1.00 13.62 N \nATOM 4119 CA CYS D 112 -18.674 -1.428 -2.875 1.00 13.72 C \nATOM 4120 C CYS D 112 -20.245 -1.545 -3.397 1.00 20.10 C \nATOM 4121 O CYS D 112 -21.199 -1.153 -2.984 1.00 16.56 O \nATOM 4122 CB CYS D 112 -18.077 -0.213 -3.441 1.00 12.95 C \nATOM 4123 SG CYS D 112 -16.890 0.371 -2.238 1.00 15.21 S \nATOM 4124 N VAL D 113 -20.090 -2.259 -4.565 1.00 17.02 N \nATOM 4125 CA VAL D 113 -21.229 -2.476 -5.537 1.00 12.28 C \nATOM 4126 C VAL D 113 -22.216 -3.415 -4.943 1.00 12.56 C \nATOM 4127 O VAL D 113 -23.393 -3.166 -4.833 1.00 15.84 O \nATOM 4128 CB VAL D 113 -20.819 -3.012 -6.914 1.00 17.85 C \nATOM 4129 CG1 VAL D 113 -22.007 -3.440 -7.657 1.00 18.74 C \nATOM 4130 CG2 VAL D 113 -20.123 -1.688 -7.807 1.00 21.41 C \nATOM 4131 N LEU D 114 -21.799 -4.480 -4.273 1.00 10.75 N \nATOM 4132 CA LEU D 114 -22.611 -5.453 -3.526 1.00 10.78 C \nATOM 4133 C LEU D 114 -23.336 -4.689 -2.455 1.00 19.00 C \nATOM 4134 O LEU D 114 -24.454 -4.811 -2.196 1.00 11.46 O \nATOM 4135 CB LEU D 114 -21.815 -6.582 -3.114 1.00 14.56 C \nATOM 4136 CG LEU D 114 -21.183 -7.401 -4.241 1.00 17.11 C \nATOM 4137 CD1 LEU D 114 -20.368 -8.591 -3.652 1.00 17.06 C \nATOM 4138 CD2 LEU D 114 -22.473 -8.135 -5.021 1.00 20.86 C \nATOM 4139 N ALA D 115 -22.573 -3.965 -1.677 1.00 11.71 N \nATOM 4140 CA ALA D 115 -23.177 -3.124 -0.512 1.00 11.69 C \nATOM 4141 C ALA D 115 -24.286 -2.193 -1.056 1.00 15.12 C \nATOM 4142 O ALA D 115 -25.190 -2.078 -0.405 1.00 15.47 O \nATOM 4143 CB ALA D 115 -22.014 -2.336 0.283 1.00 12.28 C \nATOM 4144 N HIS D 116 -23.996 -1.420 -2.116 1.00 15.03 N \nATOM 4145 CA HIS D 116 -24.955 -0.497 -2.730 1.00 12.09 C \nATOM 4146 C HIS D 116 -26.163 -1.244 -3.183 1.00 12.50 C \nATOM 4147 O HIS D 116 -27.367 -0.733 -2.977 1.00 15.93 O \nATOM 4148 CB HIS D 116 -24.260 0.137 -3.930 1.00 20.66 C \nATOM 4149 CG HIS D 116 -25.177 1.236 -4.511 1.00 27.72 C \nATOM 4150 ND1 HIS D 116 -25.302 1.194 -5.752 1.00 29.99 N \nATOM 4151 CD2 HIS D 116 -25.633 2.207 -3.823 1.00 30.96 C \nATOM 4152 CE1 HIS D 116 -26.002 2.415 -6.103 1.00 27.26 C \nATOM 4153 NE2 HIS D 116 -26.344 3.000 -4.762 1.00 28.89 N \nATOM 4154 N HIS D 117 -26.018 -2.363 -3.828 1.00 13.33 N \nATOM 4155 CA HIS D 117 -27.076 -3.136 -4.425 1.00 15.24 C \nATOM 4156 C HIS D 117 -27.870 -3.712 -3.255 1.00 17.50 C \nATOM 4157 O HIS D 117 -29.133 -3.855 -3.315 1.00 16.06 O \nATOM 4158 CB HIS D 117 -26.496 -4.135 -5.434 1.00 17.22 C \nATOM 4159 CG HIS D 117 -27.385 -4.774 -6.024 1.00 54.91 C \nATOM 4160 ND1 HIS D 117 -28.250 -3.991 -7.312 1.00 47.40 N \nATOM 4161 CD2 HIS D 117 -28.517 -5.901 -5.930 1.00 49.34 C \nATOM 4162 CE1 HIS D 117 -29.253 -5.278 -7.522 1.00 48.36 C \nATOM 4163 NE2 HIS D 117 -29.230 -6.041 -6.924 1.00 37.10 N \nATOM 4164 N PHE D 118 -27.360 -4.464 -2.297 1.00 14.50 N \nATOM 4165 CA PHE D 118 -28.031 -5.299 -1.218 1.00 19.30 C \nATOM 4166 C PHE D 118 -28.313 -4.501 -0.028 1.00 20.52 C \nATOM 4167 O PHE D 118 -29.066 -5.081 0.915 1.00 18.09 O \nATOM 4168 CB PHE D 118 -27.213 -6.481 -0.908 1.00 18.97 C \nATOM 4169 CG PHE D 118 -27.223 -7.413 -2.204 1.00 18.93 C \nATOM 4170 CD1 PHE D 118 -26.304 -7.801 -3.109 1.00 24.34 C \nATOM 4171 CD2 PHE D 118 -28.509 -8.118 -2.367 1.00 26.48 C \nATOM 4172 CE1 PHE D 118 -26.170 -8.548 -4.227 1.00 20.81 C \nATOM 4173 CE2 PHE D 118 -28.524 -8.992 -3.636 1.00 22.90 C \nATOM 4174 CZ PHE D 118 -27.563 -8.928 -4.575 1.00 38.52 C \nATOM 4175 N GLY D 119 -27.754 -3.376 0.316 1.00 12.95 N \nATOM 4176 CA GLY D 119 -28.196 -2.563 1.458 1.00 17.60 C \nATOM 4177 C GLY D 119 -27.642 -3.404 2.740 1.00 22.58 C \nATOM 4178 O GLY D 119 -26.745 -4.123 2.946 1.00 17.60 O \nATOM 4179 N LYS D 120 -28.738 -3.418 3.697 1.00 21.46 N \nATOM 4180 CA LYS D 120 -28.403 -3.844 5.025 1.00 20.05 C \nATOM 4181 C LYS D 120 -28.472 -5.257 5.045 1.00 21.98 C \nATOM 4182 O LYS D 120 -27.730 -5.889 5.925 1.00 18.57 O \nATOM 4183 CB LYS D 120 -29.674 -3.273 5.899 1.00 27.28 C \nATOM 4184 CG LYS D 120 -30.525 -4.321 5.995 1.00 44.07 C \nATOM 4185 CD LYS D 120 -31.907 -4.631 6.867 1.00 48.21 C \nATOM 4186 CE LYS D 120 -33.041 -5.118 5.873 1.00 53.23 C \nATOM 4187 NZ LYS D 120 -34.578 -6.152 7.224 1.00 62.54 N \nATOM 4188 N GLU D 121 -28.504 -6.080 4.008 1.00 25.88 N \nATOM 4189 CA GLU D 121 -28.273 -7.343 3.934 1.00 20.02 C \nATOM 4190 C GLU D 121 -26.675 -7.822 3.749 1.00 18.96 C \nATOM 4191 O GLU D 121 -26.335 -8.975 4.074 1.00 16.05 O \nATOM 4192 CB GLU D 121 -29.032 -8.153 2.527 1.00 28.13 C \nATOM 4193 CG GLU D 121 -28.995 -9.238 2.561 1.00 40.20 C \nATOM 4194 CD GLU D 121 -30.346 -10.237 1.461 1.00 49.97 C \nATOM 4195 OE1 GLU D 121 -29.357 -11.293 1.004 1.00 36.73 O \nATOM 4196 OE2 GLU D 121 -30.336 -9.346 0.552 1.00 38.86 O \nATOM 4197 N PHE D 122 -26.073 -6.783 3.271 1.00 14.83 N \nATOM 4198 CA PHE D 122 -24.573 -7.060 3.133 1.00 20.37 C \nATOM 4199 C PHE D 122 -23.961 -6.641 4.530 1.00 15.94 C \nATOM 4200 O PHE D 122 -23.307 -5.592 4.698 1.00 17.73 O \nATOM 4201 CB PHE D 122 -24.256 -6.093 2.128 1.00 14.63 C \nATOM 4202 CG PHE D 122 -22.862 -6.484 1.494 1.00 12.39 C \nATOM 4203 CD1 PHE D 122 -22.569 -7.575 0.927 1.00 14.73 C \nATOM 4204 CD2 PHE D 122 -21.593 -5.712 1.717 1.00 15.96 C \nATOM 4205 CE1 PHE D 122 -21.227 -8.021 0.354 1.00 19.03 C \nATOM 4206 CE2 PHE D 122 -20.268 -6.011 1.383 1.00 16.31 C \nATOM 4207 CZ PHE D 122 -20.290 -7.145 0.714 1.00 19.86 C \nATOM 4208 N THR D 123 -24.154 -7.525 5.413 1.00 12.54 N \nATOM 4209 CA THR D 123 -23.654 -7.132 6.808 1.00 13.34 C \nATOM 4210 C THR D 123 -22.221 -7.283 6.854 1.00 15.73 C \nATOM 4211 O THR D 123 -21.546 -7.802 6.060 1.00 13.84 O \nATOM 4212 CB THR D 123 -24.160 -8.212 7.778 1.00 17.72 C \nATOM 4213 OG1 THR D 123 -23.892 -9.520 7.414 1.00 19.04 O \nATOM 4214 CG2 THR D 123 -25.951 -8.264 7.657 1.00 20.06 C \nATOM 4215 N PRO D 124 -21.722 -6.789 8.010 1.00 17.46 N \nATOM 4216 CA PRO D 124 -20.251 -6.940 8.311 1.00 14.41 C \nATOM 4217 C PRO D 124 -19.706 -8.259 8.132 1.00 12.05 C \nATOM 4218 O PRO D 124 -18.668 -8.405 7.486 1.00 13.28 O \nATOM 4219 CB PRO D 124 -20.088 -6.243 9.615 1.00 14.54 C \nATOM 4220 CG PRO D 124 -21.223 -5.227 9.715 1.00 15.93 C \nATOM 4221 CD PRO D 124 -22.358 -6.045 9.113 1.00 14.57 C \nATOM 4222 N PRO D 125 -20.257 -9.372 8.599 1.00 11.40 N \nATOM 4223 CA PRO D 125 -19.807 -10.596 8.366 1.00 17.87 C \nATOM 4224 C PRO D 125 -19.690 -11.236 6.993 1.00 15.21 C \nATOM 4225 O PRO D 125 -18.781 -11.857 6.488 1.00 14.41 O \nATOM 4226 CB PRO D 125 -20.651 -11.465 9.240 1.00 23.30 C \nATOM 4227 CG PRO D 125 -21.148 -10.683 10.183 1.00 26.37 C \nATOM 4228 CD PRO D 125 -21.413 -9.462 9.802 1.00 17.49 C \nATOM 4229 N VAL D 126 -20.833 -10.714 6.263 1.00 17.66 N \nATOM 4230 CA VAL D 126 -20.828 -11.114 4.812 1.00 21.55 C \nATOM 4231 C VAL D 126 -19.574 -10.424 3.938 1.00 16.49 C \nATOM 4232 O VAL D 126 -19.053 -10.988 3.156 1.00 13.46 O \nATOM 4233 CB VAL D 126 -22.452 -10.640 4.161 1.00 13.98 C \nATOM 4234 CG1 VAL D 126 -22.335 -11.055 2.842 1.00 20.70 C \nATOM 4235 CG2 VAL D 126 -23.218 -11.661 4.994 1.00 18.54 C \nATOM 4236 N GLN D 127 -19.567 -8.990 4.377 1.00 10.60 N \nATOM 4237 CA GLN D 127 -18.404 -8.336 3.872 1.00 12.83 C \nATOM 4238 C GLN D 127 -17.168 -9.034 3.964 1.00 13.74 C \nATOM 4239 O GLN D 127 -16.333 -9.154 3.044 1.00 12.71 O \nATOM 4240 CB GLN D 127 -18.494 -6.875 4.230 1.00 11.73 C \nATOM 4241 CG GLN D 127 -17.167 -6.142 3.667 1.00 13.68 C \nATOM 4242 CD GLN D 127 -16.957 -4.845 4.400 1.00 11.81 C \nATOM 4243 OE1 GLN D 127 -17.847 -4.243 5.015 1.00 13.99 O \nATOM 4244 NE2 GLN D 127 -15.920 -4.250 3.871 1.00 15.96 N \nATOM 4245 N ALA D 128 -16.860 -9.470 5.254 1.00 12.61 N \nATOM 4246 CA ALA D 128 -15.629 -10.118 5.636 1.00 9.64 C \nATOM 4247 C ALA D 128 -15.294 -11.332 4.779 1.00 7.66 C \nATOM 4248 O ALA D 128 -14.216 -11.498 4.302 1.00 11.68 O \nATOM 4249 CB ALA D 128 -15.618 -10.468 7.105 1.00 13.80 C \nATOM 4250 N ALA D 129 -16.442 -11.965 4.516 1.00 13.18 N \nATOM 4251 CA ALA D 129 -16.351 -13.231 3.750 1.00 11.17 C \nATOM 4252 C ALA D 129 -15.929 -12.840 2.277 1.00 11.52 C \nATOM 4253 O ALA D 129 -15.098 -13.537 1.657 1.00 13.56 O \nATOM 4254 CB ALA D 129 -17.591 -14.039 3.811 1.00 14.35 C \nATOM 4255 N TYR D 130 -16.661 -11.959 1.697 1.00 13.36 N \nATOM 4256 CA TYR D 130 -16.475 -11.445 0.343 1.00 13.72 C \nATOM 4257 C TYR D 130 -15.053 -10.791 0.256 1.00 15.10 C \nATOM 4258 O TYR D 130 -14.355 -11.020 -0.750 1.00 13.21 O \nATOM 4259 CB TYR D 130 -17.422 -10.440 -0.057 1.00 13.30 C \nATOM 4260 CG TYR D 130 -18.539 -11.158 -0.682 1.00 15.19 C \nATOM 4261 CD1 TYR D 130 -18.456 -11.539 -1.989 1.00 16.58 C \nATOM 4262 CD2 TYR D 130 -19.661 -11.646 -0.093 1.00 11.73 C \nATOM 4263 CE1 TYR D 130 -19.348 -12.381 -2.950 1.00 20.28 C \nATOM 4264 CE2 TYR D 130 -20.692 -12.412 -0.867 1.00 14.90 C \nATOM 4265 CZ TYR D 130 -20.584 -12.824 -2.071 1.00 22.05 C \nATOM 4266 OH TYR D 130 -21.522 -13.470 -2.725 1.00 20.92 O \nATOM 4267 N GLN D 131 -14.583 -10.235 1.300 1.00 12.24 N \nATOM 4268 CA GLN D 131 -13.174 -9.715 1.275 1.00 13.72 C \nATOM 4269 C GLN D 131 -12.128 -10.656 1.064 1.00 20.69 C \nATOM 4270 O GLN D 131 -11.251 -10.668 0.401 1.00 17.83 O \nATOM 4271 CB GLN D 131 -12.830 -8.708 2.421 1.00 13.45 C \nATOM 4272 CG GLN D 131 -13.616 -7.579 2.534 1.00 20.19 C \nATOM 4273 CD GLN D 131 -13.161 -6.166 1.573 1.00 18.43 C \nATOM 4274 OE1 GLN D 131 -14.035 -5.385 1.692 1.00 14.48 O \nATOM 4275 NE2 GLN D 131 -12.233 -6.377 0.841 1.00 16.06 N \nATOM 4276 N LYS D 132 -12.389 -11.876 1.744 1.00 12.67 N \nATOM 4277 CA LYS D 132 -11.377 -12.991 1.725 1.00 15.63 C \nATOM 4278 C LYS D 132 -11.407 -13.587 0.293 1.00 18.80 C \nATOM 4279 O LYS D 132 -10.481 -13.843 -0.328 1.00 14.05 O \nATOM 4280 CB LYS D 132 -11.780 -14.083 2.621 1.00 24.81 C \nATOM 4281 CG LYS D 132 -11.356 -13.759 4.081 1.00 25.97 C \nATOM 4282 CD LYS D 132 -11.952 -14.985 5.007 1.00 26.81 C \nATOM 4283 CE LYS D 132 -12.396 -14.023 6.345 1.00 50.23 C \nATOM 4284 NZ LYS D 132 -12.099 -16.364 7.125 1.00 63.38 N \nATOM 4285 N VAL D 133 -12.646 -13.574 -0.320 1.00 13.42 N \nATOM 4286 CA VAL D 133 -12.819 -14.186 -1.656 1.00 18.27 C \nATOM 4287 C VAL D 133 -12.113 -13.235 -2.641 1.00 19.39 C \nATOM 4288 O VAL D 133 -11.376 -13.757 -3.529 1.00 15.06 O \nATOM 4289 CB VAL D 133 -14.347 -14.459 -2.009 1.00 17.40 C \nATOM 4290 CG1 VAL D 133 -14.482 -14.527 -3.527 1.00 22.79 C \nATOM 4291 CG2 VAL D 133 -14.897 -15.429 -1.020 1.00 19.90 C \nATOM 4292 N VAL D 134 -12.419 -12.044 -2.631 1.00 14.66 N \nATOM 4293 CA VAL D 134 -11.817 -11.184 -3.697 1.00 17.41 C \nATOM 4294 C VAL D 134 -10.205 -10.998 -3.622 1.00 17.93 C \nATOM 4295 O VAL D 134 -9.555 -11.088 -4.632 1.00 17.13 O \nATOM 4296 CB VAL D 134 -12.523 -9.795 -3.826 1.00 16.69 C \nATOM 4297 CG1 VAL D 134 -13.942 -9.809 -3.996 1.00 22.42 C \nATOM 4298 CG2 VAL D 134 -12.135 -9.012 -2.596 1.00 16.30 C \nATOM 4299 N ALA D 135 -9.754 -11.116 -2.425 1.00 16.25 N \nATOM 4300 CA ALA D 135 -8.338 -11.031 -2.088 1.00 14.79 C \nATOM 4301 C ALA D 135 -7.743 -12.494 -2.790 1.00 21.70 C \nATOM 4302 O ALA D 135 -6.667 -12.571 -3.342 1.00 16.89 O \nATOM 4303 CB ALA D 135 -7.946 -11.087 -0.719 1.00 18.34 C \nATOM 4304 N GLY D 136 -8.430 -13.631 -2.593 1.00 17.40 N \nATOM 4305 CA GLY D 136 -8.238 -14.854 -2.994 1.00 16.77 C \nATOM 4306 C GLY D 136 -8.046 -14.863 -4.547 1.00 21.35 C \nATOM 4307 O GLY D 136 -7.103 -15.386 -5.248 1.00 16.80 O \nATOM 4308 N VAL D 137 -9.061 -14.287 -5.106 1.00 23.70 N \nATOM 4309 CA VAL D 137 -9.117 -14.207 -6.516 1.00 26.49 C \nATOM 4310 C VAL D 137 -8.271 -13.386 -7.311 1.00 33.07 C \nATOM 4311 O VAL D 137 -7.434 -13.729 -8.023 1.00 30.90 O \nATOM 4312 CB VAL D 137 -10.635 -13.731 -7.203 1.00 15.94 C \nATOM 4313 CG1 VAL D 137 -10.606 -13.355 -8.722 1.00 21.57 C \nATOM 4314 CG2 VAL D 137 -11.540 -14.757 -6.690 1.00 21.46 C \nATOM 4315 N ALA D 138 -7.804 -12.254 -6.635 1.00 14.66 N \nATOM 4316 CA ALA D 138 -6.688 -11.339 -7.074 1.00 18.95 C \nATOM 4317 C ALA D 138 -5.417 -12.079 -7.070 1.00 18.17 C \nATOM 4318 O ALA D 138 -4.593 -11.997 -7.851 1.00 14.81 O \nATOM 4319 CB ALA D 138 -6.540 -10.040 -6.183 1.00 19.78 C \nATOM 4320 N ASN D 139 -5.187 -12.811 -5.928 1.00 15.30 N \nATOM 4321 CA ASN D 139 -3.937 -13.374 -5.586 1.00 18.41 C \nATOM 4322 C ASN D 139 -3.703 -14.483 -6.697 1.00 25.63 C \nATOM 4323 O ASN D 139 -2.635 -14.913 -7.329 1.00 23.38 O \nATOM 4324 CB ASN D 139 -3.989 -14.050 -4.592 1.00 50.89 C \nATOM 4325 CG ASN D 139 -3.194 -13.790 -3.503 1.00 63.06 C \nATOM 4326 OD1 ASN D 139 -2.135 -15.017 -3.938 1.00 52.41 O \nATOM 4327 ND2 ASN D 139 -3.072 -12.228 -3.482 1.00 29.84 N \nATOM 4328 N ALA D 140 -4.873 -15.260 -6.949 1.00 19.40 N \nATOM 4329 CA ALA D 140 -5.005 -16.402 -7.986 1.00 23.09 C \nATOM 4330 C ALA D 140 -4.740 -15.710 -9.403 1.00 18.16 C \nATOM 4331 O ALA D 140 -3.930 -16.420 -10.089 1.00 16.51 O \nATOM 4332 CB ALA D 140 -6.303 -16.997 -8.071 1.00 18.14 C \nATOM 4333 N LEU D 141 -5.172 -14.659 -9.775 1.00 14.97 N \nATOM 4334 CA LEU D 141 -4.899 -14.068 -11.011 1.00 14.94 C \nATOM 4335 C LEU D 141 -3.434 -13.602 -11.198 1.00 11.73 C \nATOM 4336 O LEU D 141 -2.840 -13.285 -12.242 1.00 15.21 O \nATOM 4337 CB LEU D 141 -6.006 -12.939 -11.311 1.00 15.16 C \nATOM 4338 CG LEU D 141 -7.325 -13.394 -11.757 1.00 17.87 C \nATOM 4339 CD1 LEU D 141 -7.836 -12.121 -12.278 1.00 24.86 C \nATOM 4340 CD2 LEU D 141 -6.860 -13.940 -13.382 1.00 16.07 C \nATOM 4341 N ALA D 142 -2.826 -13.097 -10.036 1.00 14.26 N \nATOM 4342 CA ALA D 142 -1.439 -12.718 -10.054 1.00 17.21 C \nATOM 4343 C ALA D 142 -0.379 -13.783 -9.991 1.00 18.46 C \nATOM 4344 O ALA D 142 0.751 -13.412 -10.228 1.00 18.92 O \nATOM 4345 CB ALA D 142 -1.279 -11.774 -8.892 1.00 19.11 C \nATOM 4346 N HIS D 143 -0.748 -15.020 -9.767 1.00 19.75 N \nATOM 4347 CA HIS D 143 0.079 -16.200 -9.518 1.00 26.63 C \nATOM 4348 C HIS D 143 1.176 -16.436 -10.670 1.00 23.72 C \nATOM 4349 O HIS D 143 2.224 -16.803 -10.136 1.00 24.41 O \nATOM 4350 CB HIS D 143 -0.669 -17.339 -8.942 1.00 25.89 C \nATOM 4351 CG HIS D 143 0.097 -18.406 -8.683 1.00 56.45 C \nATOM 4352 ND1 HIS D 143 0.122 -19.475 -9.292 1.00 44.25 N \nATOM 4353 CD2 HIS D 143 1.035 -18.261 -7.098 1.00 48.81 C \nATOM 4354 CE1 HIS D 143 1.293 -20.089 -8.356 1.00 56.93 C \nATOM 4355 NE2 HIS D 143 1.407 -19.517 -7.123 1.00 49.27 N \nATOM 4356 N LYS D 144 0.773 -16.313 -11.824 1.00 19.26 N \nATOM 4357 CA LYS D 144 1.442 -16.574 -13.172 1.00 33.94 C \nATOM 4358 C LYS D 144 2.421 -15.633 -13.479 1.00 32.28 C \nATOM 4359 O LYS D 144 2.996 -15.637 -14.654 1.00 23.60 O \nATOM 4360 CB LYS D 144 1.055 -17.526 -13.968 1.00 31.20 C \nATOM 4361 CG LYS D 144 0.220 -18.870 -13.388 1.00 40.85 C \nATOM 4362 CD LYS D 144 1.002 -19.972 -13.512 1.00 59.03 C \nATOM 4363 CE LYS D 144 0.888 -21.048 -13.306 1.00 56.19 C \nATOM 4364 NZ LYS D 144 1.510 -22.846 -14.338 1.00 70.96 N \nATOM 4365 N TYR D 145 2.435 -14.424 -12.946 1.00 24.92 N \nATOM 4366 CA TYR D 145 3.207 -13.372 -13.244 1.00 29.13 C \nATOM 4367 C TYR D 145 4.717 -13.524 -13.102 1.00 38.17 C \nATOM 4368 O TYR D 145 5.061 -14.114 -12.139 1.00 27.99 O \nATOM 4369 CB TYR D 145 2.744 -12.016 -12.590 1.00 17.99 C \nATOM 4370 CG TYR D 145 1.621 -11.268 -13.262 1.00 17.42 C \nATOM 4371 CD1 TYR D 145 1.523 -10.110 -13.925 1.00 16.93 C \nATOM 4372 CD2 TYR D 145 0.375 -12.020 -13.134 1.00 18.60 C \nATOM 4373 CE1 TYR D 145 0.498 -9.521 -14.492 1.00 17.99 C \nATOM 4374 CE2 TYR D 145 -0.813 -11.356 -13.802 1.00 14.96 C \nATOM 4375 CZ TYR D 145 -0.763 -10.275 -14.381 1.00 12.85 C \nATOM 4376 OH TYR D 145 -1.813 -9.580 -14.987 1.00 13.31 O \nATOM 4377 N HIS D 146 5.428 -13.165 -14.072 1.00 26.11 N \nATOM 4378 CA HIS D 146 7.054 -13.167 -14.050 1.00 31.89 C \nATOM 4379 C HIS D 146 7.429 -12.153 -15.048 1.00 21.33 C \nATOM 4380 O HIS D 146 6.931 -11.249 -15.530 1.00 27.92 O \nATOM 4381 CB HIS D 146 7.223 -14.769 -14.665 1.00 30.13 C \nATOM 4382 CG HIS D 146 6.497 -14.789 -15.882 1.00 40.51 C \nATOM 4383 ND1 HIS D 146 7.552 -14.702 -17.398 1.00 47.51 N \nATOM 4384 CD2 HIS D 146 5.784 -14.325 -16.776 1.00 45.49 C \nATOM 4385 CE1 HIS D 146 7.188 -14.800 -17.949 1.00 56.67 C \nATOM 4386 NE2 HIS D 146 5.714 -14.339 -18.353 1.00 37.33 N \nATOM 4387 OXT HIS D 146 8.812 -12.134 -14.847 1.00 21.61 O \nTER 4388 HIS D 146 \nHETATM 4389 CHA HEM A 142 8.585 7.902 -18.282 1.00 16.31 C \nHETATM 4390 CHB HEM A 142 10.355 9.805 -14.208 1.00 26.27 C \nHETATM 4391 CHC HEM A 142 8.341 6.363 -11.589 1.00 13.23 C \nHETATM 4392 CHD HEM A 142 6.988 4.088 -15.744 1.00 14.77 C \nHETATM 4393 C1A HEM A 142 9.141 8.725 -17.504 1.00 17.40 C \nHETATM 4394 C2A HEM A 142 10.098 9.952 -17.887 1.00 18.53 C \nHETATM 4395 C3A HEM A 142 10.636 10.499 -16.796 1.00 18.36 C \nHETATM 4396 C4A HEM A 142 10.137 9.679 -15.611 1.00 16.88 C \nHETATM 4397 CMA HEM A 142 11.613 11.590 -16.732 1.00 21.20 C \nHETATM 4398 CAA HEM A 142 10.403 10.367 -19.312 1.00 25.54 C \nHETATM 4399 CBA HEM A 142 9.552 11.270 -19.659 1.00 31.38 C \nHETATM 4400 CGA HEM A 142 10.793 12.286 -21.342 1.00 44.82 C \nHETATM 4401 O1A HEM A 142 9.887 11.345 -21.943 1.00 39.10 O \nHETATM 4402 O2A HEM A 142 9.308 12.698 -21.487 1.00 54.71 O \nHETATM 4403 C1B HEM A 142 9.938 9.271 -13.145 1.00 23.63 C \nHETATM 4404 C2B HEM A 142 10.318 9.380 -11.838 1.00 11.67 C \nHETATM 4405 C3B HEM A 142 9.660 8.341 -11.052 1.00 17.41 C \nHETATM 4406 C4B HEM A 142 9.028 7.467 -11.975 1.00 14.84 C \nHETATM 4407 CMB HEM A 142 11.048 10.634 -11.389 1.00 12.32 C \nHETATM 4408 CAB HEM A 142 9.567 8.336 -9.634 1.00 24.30 C \nHETATM 4409 CBB HEM A 142 10.576 8.441 -8.785 1.00 28.40 C \nHETATM 4410 C1C HEM A 142 7.680 5.498 -12.499 1.00 13.39 C \nHETATM 4411 C2C HEM A 142 7.270 4.198 -12.170 1.00 11.20 C \nHETATM 4412 C3C HEM A 142 6.975 3.441 -13.304 1.00 8.94 C \nHETATM 4413 C4C HEM A 142 7.207 4.445 -14.517 1.00 10.29 C \nHETATM 4414 CMC HEM A 142 7.098 3.618 -10.845 1.00 13.77 C \nHETATM 4415 CAC HEM A 142 6.342 2.184 -13.525 1.00 13.45 C \nHETATM 4416 CBC HEM A 142 6.722 1.153 -12.766 1.00 11.27 C \nHETATM 4417 C1D HEM A 142 7.302 4.989 -16.733 1.00 11.32 C \nHETATM 4418 C2D HEM A 142 7.141 4.644 -18.240 1.00 16.69 C \nHETATM 4419 C3D HEM A 142 7.540 5.718 -18.887 1.00 20.49 C \nHETATM 4420 C4D HEM A 142 8.172 6.582 -18.158 1.00 16.46 C \nHETATM 4421 CMD HEM A 142 6.354 3.385 -18.817 1.00 19.45 C \nHETATM 4422 CAD HEM A 142 7.621 5.740 -20.408 1.00 21.31 C \nHETATM 4423 CBD HEM A 142 8.764 5.354 -20.767 1.00 38.22 C \nHETATM 4424 CGD HEM A 142 9.138 5.049 -22.798 1.00 41.21 C \nHETATM 4425 O1D HEM A 142 9.998 5.836 -22.703 1.00 42.81 O \nHETATM 4426 O2D HEM A 142 8.349 4.920 -23.144 1.00 40.12 O \nHETATM 4427 NA HEM A 142 9.397 8.686 -16.211 1.00 16.46 N \nHETATM 4428 NB HEM A 142 9.343 8.012 -13.298 1.00 12.29 N \nHETATM 4429 NC HEM A 142 7.604 5.533 -13.949 1.00 15.07 N \nHETATM 4430 ND HEM A 142 7.715 6.202 -16.788 1.00 13.07 N \nHETATM 4431 FE HEM A 142 8.116 7.403 -15.045 1.00 18.07 FE \nHETATM 4432 P PO4 B 147 5.931 -21.573 3.319 1.00 32.97 P \nHETATM 4433 CHA HEM B 148 9.659 -10.155 20.773 1.00 21.59 C \nHETATM 4434 CHB HEM B 148 11.121 -12.190 16.575 1.00 16.50 C \nHETATM 4435 CHC HEM B 148 9.762 -8.175 14.122 1.00 16.82 C \nHETATM 4436 CHD HEM B 148 8.223 -6.187 18.294 1.00 16.19 C \nHETATM 4437 C1A HEM B 148 10.199 -10.977 19.856 1.00 24.57 C \nHETATM 4438 C2A HEM B 148 10.940 -12.186 20.114 1.00 17.10 C \nHETATM 4439 C3A HEM B 148 11.529 -12.852 19.028 1.00 13.46 C \nHETATM 4440 C4A HEM B 148 10.911 -11.942 17.916 1.00 18.78 C \nHETATM 4441 CMA HEM B 148 12.211 -14.084 18.855 1.00 20.21 C \nHETATM 4442 CAA HEM B 148 11.171 -12.750 21.554 1.00 21.16 C \nHETATM 4443 CBA HEM B 148 10.089 -13.674 21.941 1.00 27.78 C \nHETATM 4444 CGA HEM B 148 9.936 -14.643 23.585 1.00 59.12 C \nHETATM 4445 O1A HEM B 148 10.040 -13.299 24.151 1.00 44.32 O \nHETATM 4446 O2A HEM B 148 9.582 -15.171 23.405 1.00 46.16 O \nHETATM 4447 C1B HEM B 148 10.820 -11.284 15.524 1.00 10.36 C \nHETATM 4448 C2B HEM B 148 11.247 -11.528 14.048 1.00 7.33 C \nHETATM 4449 C3B HEM B 148 10.827 -10.448 13.495 1.00 15.63 C \nHETATM 4450 C4B HEM B 148 10.176 -9.458 14.534 1.00 15.33 C \nHETATM 4451 CMB HEM B 148 11.793 -12.748 13.802 1.00 14.96 C \nHETATM 4452 CAB HEM B 148 10.965 -10.083 11.934 1.00 19.63 C \nHETATM 4453 CBB HEM B 148 12.063 -10.466 11.288 1.00 39.39 C \nHETATM 4454 C1C HEM B 148 9.223 -7.280 15.193 1.00 14.39 C \nHETATM 4455 C2C HEM B 148 8.943 -5.947 14.698 1.00 10.78 C \nHETATM 4456 C3C HEM B 148 8.461 -5.188 15.934 1.00 10.68 C \nHETATM 4457 C4C HEM B 148 8.575 -6.422 16.809 1.00 8.70 C \nHETATM 4458 CMC HEM B 148 9.067 -5.306 13.381 1.00 13.95 C \nHETATM 4459 CAC HEM B 148 7.915 -3.899 16.132 1.00 11.87 C \nHETATM 4460 CBC HEM B 148 8.359 -2.863 15.599 1.00 12.63 C \nHETATM 4461 C1D HEM B 148 8.576 -7.046 19.346 1.00 18.32 C \nHETATM 4462 C2D HEM B 148 8.195 -6.791 20.753 1.00 15.48 C \nHETATM 4463 C3D HEM B 148 8.512 -8.051 21.256 1.00 14.57 C \nHETATM 4464 C4D HEM B 148 9.290 -8.905 20.340 1.00 20.76 C \nHETATM 4465 CMD HEM B 148 7.722 -5.449 21.269 1.00 27.50 C \nHETATM 4466 CAD HEM B 148 8.696 -7.989 22.865 1.00 13.85 C \nHETATM 4467 CBD HEM B 148 10.051 -7.739 23.453 1.00 17.11 C \nHETATM 4468 CGD HEM B 148 10.333 -8.222 25.219 1.00 27.09 C \nHETATM 4469 O1D HEM B 148 11.372 -7.572 25.386 1.00 27.49 O \nHETATM 4470 O2D HEM B 148 9.169 -8.132 25.625 1.00 23.65 O \nHETATM 4471 NA HEM B 148 10.260 -10.823 18.453 1.00 15.64 N \nHETATM 4472 NB HEM B 148 10.199 -10.051 15.722 1.00 12.71 N \nHETATM 4473 NC HEM B 148 9.104 -7.643 16.544 1.00 11.22 N \nHETATM 4474 ND HEM B 148 9.090 -8.239 19.067 1.00 16.72 N \nHETATM 4475 FE HEM B 148 9.333 -9.335 17.389 1.00 15.00 FE \nHETATM 4476 CHA HEM C 142 -8.630 7.776 18.352 1.00 18.96 C \nHETATM 4477 CHB HEM C 142 -10.320 10.048 14.384 1.00 20.49 C \nHETATM 4478 CHC HEM C 142 -8.304 6.446 11.794 1.00 15.25 C \nHETATM 4479 CHD HEM C 142 -6.900 4.052 15.698 1.00 14.70 C \nHETATM 4480 C1A HEM C 142 -9.195 8.664 17.417 1.00 16.72 C \nHETATM 4481 C2A HEM C 142 -10.045 9.791 17.916 1.00 15.73 C \nHETATM 4482 C3A HEM C 142 -10.613 10.462 16.942 1.00 17.27 C \nHETATM 4483 C4A HEM C 142 -10.077 9.749 15.710 1.00 12.07 C \nHETATM 4484 CMA HEM C 142 -11.422 11.658 16.756 1.00 31.88 C \nHETATM 4485 CAA HEM C 142 -10.321 10.351 19.308 1.00 24.60 C \nHETATM 4486 CBA HEM C 142 -9.201 11.341 19.696 1.00 36.28 C \nHETATM 4487 CGA HEM C 142 -10.014 12.024 21.724 1.00 43.70 C \nHETATM 4488 O1A HEM C 142 -9.511 10.786 22.089 1.00 38.93 O \nHETATM 4489 O2A HEM C 142 -9.503 12.583 21.415 1.00 46.28 O \nHETATM 4490 C1B HEM C 142 -9.882 9.419 13.260 1.00 18.45 C \nHETATM 4491 C2B HEM C 142 -10.342 9.474 11.782 1.00 12.95 C \nHETATM 4492 C3B HEM C 142 -9.631 8.558 11.160 1.00 12.49 C \nHETATM 4493 C4B HEM C 142 -8.945 7.665 12.157 1.00 8.33 C \nHETATM 4494 CMB HEM C 142 -11.015 10.631 11.441 1.00 15.16 C \nHETATM 4495 CAB HEM C 142 -9.701 8.335 9.552 1.00 21.83 C \nHETATM 4496 CBB HEM C 142 -10.742 8.875 9.052 1.00 33.11 C \nHETATM 4497 C1C HEM C 142 -7.751 5.629 12.596 1.00 15.97 C \nHETATM 4498 C2C HEM C 142 -7.320 4.232 12.130 1.00 9.41 C \nHETATM 4499 C3C HEM C 142 -6.879 3.543 13.304 1.00 11.73 C \nHETATM 4500 C4C HEM C 142 -7.009 4.441 14.484 1.00 15.36 C \nHETATM 4501 CMC HEM C 142 -7.210 3.774 10.722 1.00 13.23 C \nHETATM 4502 CAC HEM C 142 -6.459 2.233 13.437 1.00 19.55 C \nHETATM 4503 CBC HEM C 142 -6.761 1.082 12.572 1.00 14.52 C \nHETATM 4504 C1D HEM C 142 -7.305 4.996 16.751 1.00 11.54 C \nHETATM 4505 C2D HEM C 142 -6.959 4.620 18.250 1.00 12.94 C \nHETATM 4506 C3D HEM C 142 -7.527 5.654 18.907 1.00 11.38 C \nHETATM 4507 C4D HEM C 142 -7.947 6.663 18.081 1.00 11.29 C \nHETATM 4508 CMD HEM C 142 -6.299 3.375 18.648 1.00 13.29 C \nHETATM 4509 CAD HEM C 142 -7.594 5.618 20.504 1.00 15.84 C \nHETATM 4510 CBD HEM C 142 -8.833 5.076 20.877 1.00 21.27 C \nHETATM 4511 CGD HEM C 142 -9.085 5.314 22.774 1.00 26.94 C \nHETATM 4512 O1D HEM C 142 -10.036 5.486 22.824 1.00 30.21 O \nHETATM 4513 O2D HEM C 142 -8.326 4.541 23.113 1.00 25.95 O \nHETATM 4514 NA HEM C 142 -9.276 8.702 16.089 1.00 16.55 N \nHETATM 4515 NB HEM C 142 -9.138 8.185 13.333 1.00 12.79 N \nHETATM 4516 NC HEM C 142 -7.518 5.627 13.990 1.00 12.28 N \nHETATM 4517 ND HEM C 142 -7.740 6.303 16.793 1.00 12.30 N \nHETATM 4518 FE HEM C 142 -8.129 7.348 15.002 1.00 16.89 FE \nHETATM 4519 P PO4 D 147 -6.147 -21.111 -3.332 1.00 31.17 P \nHETATM 4520 CHA HEM D 148 -9.813 -9.884 -20.599 1.00 19.84 C \nHETATM 4521 CHB HEM D 148 -11.252 -11.989 -16.610 1.00 16.61 C \nHETATM 4522 CHC HEM D 148 -9.951 -8.302 -14.119 1.00 13.93 C \nHETATM 4523 CHD HEM D 148 -8.200 -5.985 -18.127 1.00 15.88 C \nHETATM 4524 C1A HEM D 148 -10.428 -10.865 -19.783 1.00 28.09 C \nHETATM 4525 C2A HEM D 148 -11.318 -12.071 -20.258 1.00 22.30 C \nHETATM 4526 C3A HEM D 148 -11.693 -12.664 -19.188 1.00 22.59 C \nHETATM 4527 C4A HEM D 148 -11.051 -11.756 -18.004 1.00 25.38 C \nHETATM 4528 CMA HEM D 148 -12.566 -13.772 -18.973 1.00 20.23 C \nHETATM 4529 CAA HEM D 148 -11.486 -12.464 -21.884 1.00 19.24 C \nHETATM 4530 CBA HEM D 148 -10.405 -12.971 -22.194 1.00 50.08 C \nHETATM 4531 CGA HEM D 148 -9.805 -13.296 -24.484 1.00 47.00 C \nHETATM 4532 O1A HEM D 148 -11.117 -13.581 -24.158 1.00 49.99 O \nHETATM 4533 O2A HEM D 148 -9.172 -14.946 -24.346 1.00 55.24 O \nHETATM 4534 C1B HEM D 148 -10.937 -11.332 -15.462 1.00 14.32 C \nHETATM 4535 C2B HEM D 148 -11.232 -11.509 -14.176 1.00 15.75 C \nHETATM 4536 C3B HEM D 148 -10.801 -10.525 -13.479 1.00 14.95 C \nHETATM 4537 C4B HEM D 148 -10.217 -9.585 -14.421 1.00 12.78 C \nHETATM 4538 CMB HEM D 148 -11.799 -12.726 -13.757 1.00 18.74 C \nHETATM 4539 CAB HEM D 148 -10.869 -10.291 -11.895 1.00 16.19 C \nHETATM 4540 CBB HEM D 148 -11.756 -10.396 -11.494 1.00 34.22 C \nHETATM 4541 C1C HEM D 148 -9.469 -7.417 -14.891 1.00 14.15 C \nHETATM 4542 C2C HEM D 148 -8.915 -5.898 -14.609 1.00 16.84 C \nHETATM 4543 C3C HEM D 148 -8.353 -5.322 -15.741 1.00 13.21 C \nHETATM 4544 C4C HEM D 148 -8.605 -6.360 -16.751 1.00 15.07 C \nHETATM 4545 CMC HEM D 148 -9.128 -5.229 -13.166 1.00 18.77 C \nHETATM 4546 CAC HEM D 148 -7.843 -4.077 -15.916 1.00 13.84 C \nHETATM 4547 CBC HEM D 148 -8.331 -3.032 -15.408 1.00 20.77 C \nHETATM 4548 C1D HEM D 148 -8.465 -7.065 -19.281 1.00 18.28 C \nHETATM 4549 C2D HEM D 148 -8.394 -6.595 -20.574 1.00 20.40 C \nHETATM 4550 C3D HEM D 148 -8.861 -7.841 -21.341 1.00 19.16 C \nHETATM 4551 C4D HEM D 148 -9.573 -8.702 -20.531 1.00 19.80 C \nHETATM 4552 CMD HEM D 148 -7.686 -5.397 -21.106 1.00 25.65 C \nHETATM 4553 CAD HEM D 148 -8.956 -7.733 -22.890 1.00 23.94 C \nHETATM 4554 CBD HEM D 148 -10.040 -6.949 -23.304 1.00 45.78 C \nHETATM 4555 CGD HEM D 148 -10.579 -7.365 -25.200 1.00 48.49 C \nHETATM 4556 O1D HEM D 148 -9.907 -5.916 -25.395 1.00 40.71 O \nHETATM 4557 O2D HEM D 148 -9.982 -7.978 -25.490 1.00 45.79 O \nHETATM 4558 NA HEM D 148 -10.454 -10.804 -18.459 1.00 15.98 N \nHETATM 4559 NB HEM D 148 -10.364 -9.999 -15.688 1.00 14.27 N \nHETATM 4560 NC HEM D 148 -9.228 -7.489 -16.235 1.00 12.21 N \nHETATM 4561 ND HEM D 148 -9.282 -8.209 -19.162 1.00 12.94 N \nHETATM 4562 FE HEM D 148 -9.504 -9.265 -17.387 1.00 15.46 FE \nHETATM 4563 O HOH A 143 27.864 0.667 0.584 1.00 21.15 O \nHETATM 4564 O HOH A 144 10.459 5.072 -14.201 1.00 29.96 O \nHETATM 4565 O HOH A 145 17.782 -1.325 -26.109 1.00 23.65 O \nHETATM 4566 O HOH A 146 13.825 2.114 3.861 1.00 23.17 O \nHETATM 4567 O HOH A 147 16.741 12.813 9.083 1.00 26.86 O \nHETATM 4568 O HOH A 148 22.374 9.235 11.515 1.00 30.53 O \nHETATM 4569 O HOH A 149 25.903 -1.921 -7.245 1.00 27.68 O \nHETATM 4570 O HOH A 150 11.472 3.167 0.508 1.00 27.27 O \nHETATM 4571 O HOH A 151 30.661 6.822 -0.101 1.00 29.31 O \nHETATM 4572 O HOH A 152 -3.585 1.717 -5.969 1.00 29.54 O \nHETATM 4573 O HOH A 153 32.341 10.298 6.014 1.00 35.74 O \nHETATM 4574 O HOH A 154 34.406 10.442 4.080 1.00 31.58 O \nHETATM 4575 O HOH A 155 30.017 0.297 -1.177 1.00 37.73 O \nHETATM 4576 O HOH A 156 21.428 14.396 -13.024 1.00 37.58 O \nHETATM 4577 O HOH A 157 10.103 6.463 -0.224 1.00 29.83 O \nHETATM 4578 O HOH A 158 28.011 -0.672 -5.493 1.00 34.75 O \nHETATM 4579 O HOH A 159 12.221 6.676 -21.742 1.00 35.95 O \nHETATM 4580 O HOH A 160 0.070 13.369 -11.506 1.00 27.36 O \nHETATM 4581 O HOH A 161 6.073 -7.542 -8.224 1.00 27.80 O \nHETATM 4582 O HOH A 162 0.959 -1.910 -19.919 1.00 29.65 O \nHETATM 4583 O HOH A 163 -5.435 9.067 -14.288 1.00 30.27 O \nHETATM 4584 O HOH A 164 3.108 18.897 -10.351 1.00 37.13 O \nHETATM 4585 O HOH A 165 9.253 2.690 -0.595 1.00 31.92 O \nHETATM 4586 O HOH A 166 3.509 1.516 -20.390 1.00 30.86 O \nHETATM 4587 O HOH A 167 7.323 6.472 -2.528 1.00 34.91 O \nHETATM 4588 O HOH A 168 8.069 21.100 -2.836 1.00 34.13 O \nHETATM 4589 O HOH A 169 22.069 5.076 -17.599 1.00 36.10 O \nHETATM 4590 O HOH A 170 12.511 23.031 -13.238 1.00 37.77 O \nHETATM 4591 O HOH A 171 27.846 5.439 7.283 1.00 39.01 O \nHETATM 4592 O HOH A 172 16.593 -6.697 -7.432 1.00 35.74 O \nHETATM 4593 O HOH A 173 19.969 -3.554 -17.319 1.00 36.03 O \nHETATM 4594 O HOH A 174 14.440 13.918 -17.292 1.00 34.06 O \nHETATM 4595 O HOH A 175 30.151 3.417 -5.741 1.00 35.04 O \nHETATM 4596 O HOH A 176 8.360 5.321 2.557 1.00 38.02 O \nHETATM 4597 O HOH A 177 -6.479 11.748 -17.967 1.00 39.72 O \nHETATM 4598 O HOH A 178 8.608 18.432 -15.341 1.00 36.40 O \nHETATM 4599 O HOH A 179 13.827 13.620 8.994 1.00 37.52 O \nHETATM 4600 O HOH A 180 16.070 12.039 11.262 1.00 38.53 O \nHETATM 4601 O HOH A 181 2.747 5.937 -4.128 1.00 42.85 O \nHETATM 4602 O HOH A 182 7.523 20.881 -15.648 1.00 39.27 O \nHETATM 4603 O HOH A 183 11.712 -10.960 -5.769 1.00 38.61 O \nHETATM 4604 O HOH A 184 30.119 4.139 -8.587 1.00 34.80 O \nHETATM 4605 O HOH A 185 25.533 1.205 -11.184 1.00 42.30 O \nHETATM 4606 O HOH A 186 -4.812 12.384 -7.265 1.00 38.29 O \nHETATM 4607 O HOH A 187 23.809 19.925 1.758 1.00 39.37 O \nHETATM 4608 O HOH A 188 26.015 11.766 5.159 1.00 40.95 O \nHETATM 4609 O HOH A 189 14.639 24.823 -4.300 1.00 41.35 O \nHETATM 4610 O HOH A 190 14.903 5.393 -23.047 1.00 37.45 O \nHETATM 4611 O HOH A 191 16.650 -5.137 -16.717 1.00 39.12 O \nHETATM 4612 O HOH A 192 7.424 -6.700 -20.085 1.00 38.62 O \nHETATM 4613 O HOH A 193 23.120 -3.118 -12.992 1.00 37.05 O \nHETATM 4614 O HOH A 194 23.664 0.968 -14.389 1.00 36.25 O \nHETATM 4615 O HOH A 195 25.698 7.981 -15.362 1.00 35.85 O \nHETATM 4616 O HOH A 196 30.009 16.347 -6.794 1.00 37.62 O \nHETATM 4617 O HOH A 197 27.728 16.677 -1.376 1.00 42.54 O \nHETATM 4618 O HOH A 198 8.142 18.836 1.041 1.00 39.90 O \nHETATM 4619 O HOH B 149 0.093 -2.470 16.222 1.00 21.64 O \nHETATM 4620 O HOH B 150 -5.404 -9.289 14.863 1.00 29.94 O \nHETATM 4621 O HOH B 151 17.543 -13.863 -8.044 1.00 26.33 O \nHETATM 4622 O HOH B 152 10.126 -8.396 -0.639 1.00 27.87 O \nHETATM 4623 O HOH B 153 25.765 -4.888 -7.482 1.00 33.60 O \nHETATM 4624 O HOH B 154 31.028 -6.924 -0.005 1.00 27.86 O \nHETATM 4625 O HOH B 155 10.572 -9.505 7.329 1.00 34.89 O \nHETATM 4626 O HOH B 156 2.908 -19.221 10.523 1.00 29.82 O \nHETATM 4627 O HOH B 157 27.245 -11.383 -5.263 1.00 34.30 O \nHETATM 4628 O HOH B 158 5.726 -17.664 4.076 1.00 29.36 O \nHETATM 4629 O HOH B 159 30.677 -1.382 -3.264 1.00 34.23 O \nHETATM 4630 O HOH B 160 21.396 -19.202 9.299 1.00 34.06 O \nHETATM 4631 O HOH B 161 3.400 -4.625 22.878 1.00 34.98 O \nHETATM 4632 O HOH B 162 23.029 7.858 13.868 1.00 34.02 O \nHETATM 4633 O HOH B 163 10.054 0.537 2.970 1.00 33.29 O \nHETATM 4634 O HOH B 164 16.523 -14.815 19.144 1.00 32.12 O \nHETATM 4635 O HOH B 165 -3.521 -7.996 18.788 1.00 35.56 O \nHETATM 4636 O HOH B 166 9.429 -6.067 3.140 1.00 34.98 O \nHETATM 4637 O HOH B 167 25.800 -14.208 -2.740 1.00 37.65 O \nHETATM 4638 O HOH B 168 0.313 -14.430 5.859 1.00 34.45 O \nHETATM 4639 O HOH B 169 25.879 -15.224 10.033 1.00 33.37 O \nHETATM 4640 O HOH B 170 35.602 -4.153 -9.289 1.00 35.71 O \nHETATM 4641 O HOH B 171 20.781 6.254 23.632 1.00 38.68 O \nHETATM 4642 O HOH B 172 21.800 -18.543 12.994 1.00 40.56 O \nHETATM 4643 O HOH B 173 7.807 -19.735 16.230 1.00 34.56 O \nHETATM 4644 O HOH B 174 -2.047 -12.487 30.048 1.00 36.28 O \nHETATM 4645 O HOH B 175 13.681 -7.349 23.790 1.00 31.60 O \nHETATM 4646 O HOH B 176 24.831 -18.968 5.896 1.00 34.00 O \nHETATM 4647 O HOH B 177 5.475 -5.297 23.977 1.00 36.71 O \nHETATM 4648 O HOH B 178 15.904 -5.466 24.689 1.00 34.84 O \nHETATM 4649 O HOH B 179 22.123 0.182 16.584 1.00 33.20 O \nHETATM 4650 O HOH B 180 19.207 -15.705 -9.408 1.00 37.19 O \nHETATM 4651 O HOH B 181 25.174 -12.029 -8.381 1.00 35.87 O \nHETATM 4652 O HOH B 182 -10.362 -13.333 12.465 1.00 36.08 O \nHETATM 4653 O HOH B 183 12.092 8.997 23.297 1.00 38.22 O \nHETATM 4654 O HOH B 184 7.727 5.204 22.116 1.00 43.17 O \nHETATM 4655 O HOH B 185 30.137 -14.006 10.129 1.00 36.03 O \nHETATM 4656 O HOH B 186 13.730 -18.833 14.202 1.00 39.57 O \nHETATM 4657 O HOH B 187 22.379 8.870 23.585 1.00 37.45 O \nHETATM 4658 O HOH B 188 -4.205 -14.646 8.671 1.00 38.65 O \nHETATM 4659 O HOH B 189 12.589 14.261 19.653 1.00 36.93 O \nHETATM 4660 O HOH B 190 24.652 6.230 17.996 1.00 42.01 O \nHETATM 4661 O HOH B 191 8.775 -23.438 16.055 1.00 42.33 O \nHETATM 4662 O HOH B 192 -7.480 -10.898 17.998 1.00 38.06 O \nHETATM 4663 O HOH B 193 11.388 -11.044 24.763 1.00 39.34 O \nHETATM 4664 O HOH B 194 3.735 -3.643 2.734 1.00 42.17 O \nHETATM 4665 O HOH B 195 3.149 -0.692 2.083 1.00 41.40 O \nHETATM 4666 O HOH B 196 4.511 -25.886 13.006 1.00 39.83 O \nHETATM 4667 O HOH B 197 8.712 -21.655 3.577 1.00 43.08 O \nHETATM 4668 O HOH B 198 22.926 -4.304 24.079 1.00 38.10 O \nHETATM 4669 O HOH B 199 11.435 9.654 20.618 1.00 40.23 O \nHETATM 4670 O HOH B 200 18.099 5.542 27.744 1.00 39.03 O \nHETATM 4671 O HOH B 201 12.174 9.951 9.804 1.00 44.34 O \nHETATM 4672 O HOH B 202 24.745 -2.501 15.270 1.00 39.78 O \nHETATM 4673 O HOH B 203 24.231 0.100 14.764 1.00 42.94 O \nHETATM 4674 O HOH B 204 23.324 -18.136 10.981 1.00 53.60 O \nHETATM 4675 O HOH B 205 25.576 -22.211 6.309 1.00 45.18 O \nHETATM 4676 O HOH C 143 -2.661 -3.608 9.261 1.00 21.26 O \nHETATM 4677 O HOH C 144 0.111 13.200 11.373 1.00 21.54 O \nHETATM 4678 O HOH C 145 -16.704 12.691 -9.201 1.00 23.30 O \nHETATM 4679 O HOH C 146 -13.774 2.466 -4.032 1.00 22.15 O \nHETATM 4680 O HOH C 147 5.273 9.077 14.193 1.00 28.02 O \nHETATM 4681 O HOH C 148 -11.466 3.494 -0.405 1.00 32.97 O \nHETATM 4682 O HOH C 149 -10.454 4.898 14.327 1.00 33.04 O \nHETATM 4683 O HOH C 150 -7.824 6.701 2.273 1.00 27.40 O \nHETATM 4684 O HOH C 151 -1.248 -1.596 20.098 1.00 29.84 O \nHETATM 4685 O HOH C 152 2.150 -0.244 14.446 1.00 30.74 O \nHETATM 4686 O HOH C 153 -2.060 18.771 19.773 1.00 29.22 O \nHETATM 4687 O HOH C 154 -21.154 14.002 13.362 1.00 32.40 O \nHETATM 4688 O HOH C 155 -9.105 3.030 0.663 1.00 28.46 O \nHETATM 4689 O HOH C 156 0.739 12.802 4.676 1.00 38.51 O \nHETATM 4690 O HOH C 157 -8.549 18.107 15.436 1.00 35.20 O \nHETATM 4691 O HOH C 158 -3.358 1.489 20.400 1.00 39.88 O \nHETATM 4692 O HOH C 159 -2.351 -4.643 6.766 1.00 36.39 O \nHETATM 4693 O HOH C 160 -9.995 6.820 0.255 1.00 29.81 O \nHETATM 4694 O HOH C 161 -1.621 21.259 16.530 1.00 33.74 O \nHETATM 4695 O HOH C 162 -5.469 23.850 15.062 1.00 31.03 O \nHETATM 4696 O HOH C 163 3.572 1.751 6.044 1.00 29.72 O \nHETATM 4697 O HOH C 164 -12.295 6.520 21.611 1.00 31.11 O \nHETATM 4698 O HOH C 165 -14.251 13.845 17.234 1.00 30.77 O \nHETATM 4699 O HOH C 166 -17.414 -5.952 27.962 1.00 34.94 O \nHETATM 4700 O HOH C 167 -3.547 16.435 20.027 1.00 34.58 O \nHETATM 4701 O HOH C 168 -16.355 -6.652 7.174 1.00 37.69 O \nHETATM 4702 O HOH C 169 -7.541 12.855 -2.773 1.00 34.39 O \nHETATM 4703 O HOH C 170 -4.225 9.070 1.455 1.00 35.72 O \nHETATM 4704 O HOH C 171 -25.974 -1.828 7.173 1.00 32.50 O \nHETATM 4705 O HOH C 172 -9.581 -6.364 21.942 1.00 37.91 O \nHETATM 4706 O HOH C 173 -14.874 4.521 23.126 1.00 36.81 O \nHETATM 4707 O HOH C 174 -15.534 20.875 -10.339 1.00 37.83 O \nHETATM 4708 O HOH C 175 -8.242 21.385 2.969 1.00 35.70 O \nHETATM 4709 O HOH C 176 -5.634 24.523 6.954 1.00 37.22 O \nHETATM 4710 O HOH C 177 -22.981 14.501 -8.660 1.00 34.30 O \nHETATM 4711 O HOH C 178 -13.871 16.688 -10.143 1.00 36.92 O \nHETATM 4712 O HOH C 179 -20.275 19.235 8.097 1.00 34.30 O \nHETATM 4713 O HOH C 180 1.720 15.273 3.670 1.00 39.46 O \nHETATM 4714 O HOH C 181 -2.824 18.993 10.315 1.00 37.49 O \nHETATM 4715 O HOH C 182 -2.160 0.091 22.111 1.00 39.39 O \nHETATM 4716 O HOH C 183 7.922 12.037 14.216 1.00 34.40 O \nHETATM 4717 O HOH C 184 -2.698 5.986 4.174 1.00 37.01 O \nHETATM 4718 O HOH C 185 6.321 10.115 3.931 1.00 35.17 O \nHETATM 4719 O HOH C 186 -7.096 21.140 15.539 1.00 35.39 O \nHETATM 4720 O HOH C 187 -10.581 17.364 16.459 1.00 39.95 O \nHETATM 4721 O HOH C 188 -4.668 13.050 -0.747 1.00 39.36 O \nHETATM 4722 O HOH C 189 -4.764 -6.228 5.515 1.00 40.89 O \nHETATM 4723 O HOH C 190 4.693 12.083 7.558 1.00 40.24 O \nHETATM 4724 O HOH C 191 -4.731 16.453 2.295 1.00 36.37 O \nHETATM 4725 O HOH C 192 -1.055 11.866 -0.448 1.00 43.19 O \nHETATM 4726 O HOH C 193 -18.517 -8.355 15.267 1.00 35.55 O \nHETATM 4727 O HOH C 194 6.547 9.706 16.296 1.00 41.86 O \nHETATM 4728 O HOH C 195 0.029 22.606 14.164 1.00 43.02 O \nHETATM 4729 O HOH C 196 -11.367 0.306 28.463 1.00 44.30 O \nHETATM 4730 O HOH C 197 -19.950 -10.635 14.301 1.00 40.17 O \nHETATM 4731 O HOH C 198 -7.047 -6.324 20.098 1.00 36.98 O \nHETATM 4732 O HOH C 199 -23.876 1.108 14.102 1.00 33.31 O \nHETATM 4733 O HOH C 200 -34.199 8.033 11.037 1.00 40.72 O \nHETATM 4734 O HOH C 201 -14.173 13.393 -8.778 1.00 43.21 O \nHETATM 4735 O HOH D 149 0.061 -2.494 -16.397 1.00 18.64 O \nHETATM 4736 O HOH D 150 -8.041 -19.581 -16.153 1.00 26.28 O \nHETATM 4737 O HOH D 151 2.825 -3.769 -9.602 1.00 23.08 O \nHETATM 4738 O HOH D 152 -2.494 -0.118 -14.151 1.00 25.33 O \nHETATM 4739 O HOH D 153 -9.792 -8.060 0.750 1.00 30.48 O \nHETATM 4740 O HOH D 154 -6.518 -22.534 -15.665 1.00 34.60 O \nHETATM 4741 O HOH D 155 -17.398 -13.549 8.357 1.00 35.82 O \nHETATM 4742 O HOH D 156 5.350 -9.378 -15.018 1.00 27.68 O \nHETATM 4743 O HOH D 157 -6.300 -24.347 -19.100 1.00 35.93 O \nHETATM 4744 O HOH D 158 -9.520 7.447 -21.130 1.00 40.04 O \nHETATM 4745 O HOH D 159 -16.425 -5.250 -24.764 1.00 32.57 O \nHETATM 4746 O HOH D 160 -7.987 -14.493 1.146 1.00 34.30 O \nHETATM 4747 O HOH D 161 -3.890 0.572 -11.856 1.00 34.78 O \nHETATM 4748 O HOH D 162 -29.504 -0.198 -4.474 1.00 38.63 O \nHETATM 4749 O HOH D 163 -25.631 -15.732 -9.906 1.00 33.22 O \nHETATM 4750 O HOH D 164 -2.623 -18.453 -21.128 1.00 35.47 O \nHETATM 4751 O HOH D 165 -2.780 -19.130 -10.800 1.00 30.23 O \nHETATM 4752 O HOH D 166 -25.734 -4.456 7.605 1.00 34.33 O \nHETATM 4753 O HOH D 167 -11.771 -10.816 5.496 1.00 38.68 O \nHETATM 4754 O HOH D 168 -9.924 0.291 -2.970 1.00 38.71 O \nHETATM 4755 O HOH D 169 -25.514 -14.066 2.449 1.00 36.60 O \nHETATM 4756 O HOH D 170 -5.455 -17.392 -4.316 1.00 34.43 O \nHETATM 4757 O HOH D 171 2.688 -11.418 -8.564 1.00 35.73 O \nHETATM 4758 O HOH D 172 7.091 -10.993 -18.224 1.00 32.39 O \nHETATM 4759 O HOH D 173 -9.377 -6.399 -3.029 1.00 35.44 O \nHETATM 4760 O HOH D 174 -16.565 -17.782 -17.506 1.00 41.02 O \nHETATM 4761 O HOH D 175 -8.141 -3.463 -24.390 1.00 37.14 O \nHETATM 4762 O HOH D 176 -16.560 -15.177 -19.016 1.00 34.89 O \nHETATM 4763 O HOH D 177 3.477 -8.048 -19.033 1.00 35.94 O \nHETATM 4764 O HOH D 178 -24.698 -11.573 8.724 1.00 38.01 O \nHETATM 4765 O HOH D 179 2.193 -4.435 -6.557 1.00 38.51 O \nHETATM 4766 O HOH D 180 -29.898 -16.926 -2.135 1.00 36.37 O \nHETATM 4767 O HOH D 181 -7.374 8.034 -17.831 1.00 34.05 O \nHETATM 4768 O HOH D 182 -24.015 0.401 -15.301 1.00 39.14 O \nHETATM 4769 O HOH D 183 -12.141 9.790 -10.238 1.00 38.30 O \nHETATM 4770 O HOH D 184 -5.765 -3.569 -23.682 1.00 36.68 O \nHETATM 4771 O HOH D 185 -4.860 -9.811 -2.967 1.00 37.10 O \nHETATM 4772 O HOH D 186 -23.107 -4.490 -24.359 1.00 37.97 O \nHETATM 4773 O HOH D 187 -10.377 -9.632 -7.043 1.00 38.85 O \nHETATM 4774 O HOH D 188 -7.871 -9.078 2.406 1.00 43.37 O \nHETATM 4775 O HOH D 189 -27.610 -10.991 5.353 1.00 43.46 O \nHETATM 4776 O HOH D 190 -14.034 2.806 -30.367 1.00 41.77 O \nHETATM 4777 O HOH D 191 -32.905 -9.033 0.480 1.00 43.68 O \nHETATM 4778 O HOH D 192 -28.749 -13.315 1.938 1.00 45.36 O \nHETATM 4779 O HOH D 193 0.516 -8.074 -26.354 1.00 41.53 O \nHETATM 4780 O HOH D 194 -20.080 -9.873 -22.862 1.00 36.25 O \nHETATM 4781 O HOH D 195 -13.442 9.778 -13.572 1.00 39.70 O \nHETATM 4782 O HOH D 196 -24.804 -2.608 -15.488 1.00 37.79 O \nHETATM 4783 O HOH D 197 -1.263 -2.837 -21.251 1.00 45.10 O \nCONECT 650 4431 \nCONECT 1771 4475 \nCONECT 2844 4518 \nCONECT 3965 4562 \nCONECT 4389 4393 4420 \nCONECT 4390 4396 4403 \nCONECT 4391 4406 4410 \nCONECT 4392 4413 4417 \nCONECT 4393 4389 4394 4427 \nCONECT 4394 4393 4395 4398 \nCONECT 4395 4394 4396 4397 \nCONECT 4396 4390 4395 4427 \nCONECT 4397 4395 \nCONECT 4398 4394 4399 \nCONECT 4399 4398 4400 \nCONECT 4400 4399 4401 4402 \nCONECT 4401 4400 \nCONECT 4402 4400 \nCONECT 4403 4390 4404 4428 \nCONECT 4404 4403 4405 4407 \nCONECT 4405 4404 4406 4408 \nCONECT 4406 4391 4405 4428 \nCONECT 4407 4404 \nCONECT 4408 4405 4409 \nCONECT 4409 4408 \nCONECT 4410 4391 4411 4429 \nCONECT 4411 4410 4412 4414 \nCONECT 4412 4411 4413 4415 \nCONECT 4413 4392 4412 4429 \nCONECT 4414 4411 \nCONECT 4415 4412 4416 \nCONECT 4416 4415 \nCONECT 4417 4392 4418 4430 \nCONECT 4418 4417 4419 4421 \nCONECT 4419 4418 4420 4422 \nCONECT 4420 4389 4419 4430 \nCONECT 4421 4418 \nCONECT 4422 4419 4423 \nCONECT 4423 4422 4424 \nCONECT 4424 4423 4425 4426 \nCONECT 4425 4424 \nCONECT 4426 4424 \nCONECT 4427 4393 4396 4431 \nCONECT 4428 4403 4406 4431 \nCONECT 4429 4410 4413 4431 \nCONECT 4430 4417 4420 4431 \nCONECT 4431 650 4427 4428 4429 \nCONECT 4431 4430 \nCONECT 4433 4437 4464 \nCONECT 4434 4440 4447 \nCONECT 4435 4450 4454 \nCONECT 4436 4457 4461 \nCONECT 4437 4433 4438 4471 \nCONECT 4438 4437 4439 4442 \nCONECT 4439 4438 4440 4441 \nCONECT 4440 4434 4439 4471 \nCONECT 4441 4439 \nCONECT 4442 4438 4443 \nCONECT 4443 4442 4444 \nCONECT 4444 4443 4445 4446 \nCONECT 4445 4444 \nCONECT 4446 4444 \nCONECT 4447 4434 4448 4472 \nCONECT 4448 4447 4449 4451 \nCONECT 4449 4448 4450 4452 \nCONECT 4450 4435 4449 4472 \nCONECT 4451 4448 \nCONECT 4452 4449 4453 \nCONECT 4453 4452 \nCONECT 4454 4435 4455 4473 \nCONECT 4455 4454 4456 4458 \nCONECT 4456 4455 4457 4459 \nCONECT 4457 4436 4456 4473 \nCONECT 4458 4455 \nCONECT 4459 4456 4460 \nCONECT 4460 4459 \nCONECT 4461 4436 4462 4474 \nCONECT 4462 4461 4463 4465 \nCONECT 4463 4462 4464 4466 \nCONECT 4464 4433 4463 4474 \nCONECT 4465 4462 \nCONECT 4466 4463 4467 \nCONECT 4467 4466 4468 \nCONECT 4468 4467 4469 4470 \nCONECT 4469 4468 \nCONECT 4470 4468 \nCONECT 4471 4437 4440 4475 \nCONECT 4472 4447 4450 4475 \nCONECT 4473 4454 4457 4475 \nCONECT 4474 4461 4464 4475 \nCONECT 4475 1771 4471 4472 4473 \nCONECT 4475 4474 \nCONECT 4476 4480 4507 \nCONECT 4477 4483 4490 \nCONECT 4478 4493 4497 \nCONECT 4479 4500 4504 \nCONECT 4480 4476 4481 4514 \nCONECT 4481 4480 4482 4485 \nCONECT 4482 4481 4483 4484 \nCONECT 4483 4477 4482 4514 \nCONECT 4484 4482 \nCONECT 4485 4481 4486 \nCONECT 4486 4485 4487 \nCONECT 4487 4486 4488 4489 \nCONECT 4488 4487 \nCONECT 4489 4487 \nCONECT 4490 4477 4491 4515 \nCONECT 4491 4490 4492 4494 \nCONECT 4492 4491 4493 4495 \nCONECT 4493 4478 4492 4515 \nCONECT 4494 4491 \nCONECT 4495 4492 4496 \nCONECT 4496 4495 \nCONECT 4497 4478 4498 4516 \nCONECT 4498 4497 4499 4501 \nCONECT 4499 4498 4500 4502 \nCONECT 4500 4479 4499 4516 \nCONECT 4501 4498 \nCONECT 4502 4499 4503 \nCONECT 4503 4502 \nCONECT 4504 4479 4505 4517 \nCONECT 4505 4504 4506 4508 \nCONECT 4506 4505 4507 4509 \nCONECT 4507 4476 4506 4517 \nCONECT 4508 4505 \nCONECT 4509 4506 4510 \nCONECT 4510 4509 4511 \nCONECT 4511 4510 4512 4513 \nCONECT 4512 4511 \nCONECT 4513 4511 \nCONECT 4514 4480 4483 4518 \nCONECT 4515 4490 4493 4518 \nCONECT 4516 4497 4500 4518 \nCONECT 4517 4504 4507 4518 \nCONECT 4518 2844 4514 4515 4516 \nCONECT 4518 4517 \nCONECT 4520 4524 4551 \nCONECT 4521 4527 4534 \nCONECT 4522 4537 4541 \nCONECT 4523 4544 4548 \nCONECT 4524 4520 4525 4558 \nCONECT 4525 4524 4526 4529 \nCONECT 4526 4525 4527 4528 \nCONECT 4527 4521 4526 4558 \nCONECT 4528 4526 \nCONECT 4529 4525 4530 \nCONECT 4530 4529 4531 \nCONECT 4531 4530 4532 4533 \nCONECT 4532 4531 \nCONECT 4533 4531 \nCONECT 4534 4521 4535 4559 \nCONECT 4535 4534 4536 4538 \nCONECT 4536 4535 4537 4539 \nCONECT 4537 4522 4536 4559 \nCONECT 4538 4535 \nCONECT 4539 4536 4540 \nCONECT 4540 4539 \nCONECT 4541 4522 4542 4560 \nCONECT 4542 4541 4543 4545 \nCONECT 4543 4542 4544 4546 \nCONECT 4544 4523 4543 4560 \nCONECT 4545 4542 \nCONECT 4546 4543 4547 \nCONECT 4547 4546 \nCONECT 4548 4523 4549 4561 \nCONECT 4549 4548 4550 4552 \nCONECT 4550 4549 4551 4553 \nCONECT 4551 4520 4550 4561 \nCONECT 4552 4549 \nCONECT 4553 4550 4554 \nCONECT 4554 4553 4555 \nCONECT 4555 4554 4556 4557 \nCONECT 4556 4555 \nCONECT 4557 4555 \nCONECT 4558 4524 4527 4562 \nCONECT 4559 4534 4537 4562 \nCONECT 4560 4541 4544 4562 \nCONECT 4561 4548 4551 4562 \nCONECT 4562 3965 4558 4559 4560 \nCONECT 4562 4561 \nMASTER 780 1 6 32 0 0 16 9 4779 4 180 46 \nEND \n" -#> [2] "HEADER OXIDOREDUCTASE 31-MAY-12 4FF9 \nTITLE CRYSTAL STRUCTURE OF CYSTEINYLATED WT SOD1. \nCOMPND MOL_ID: 1; \nCOMPND 2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN]; \nCOMPND 3 CHAIN: A, B; \nCOMPND 4 SYNONYM: SUPEROXIDE DISMUTASE 1, HSOD1; \nCOMPND 5 EC: 1.15.1.1; \nCOMPND 6 ENGINEERED: YES \nSOURCE MOL_ID: 1; \nSOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; \nSOURCE 3 ORGANISM_COMMON: HUMAN; \nSOURCE 4 ORGANISM_TAXID: 9606; \nSOURCE 5 GENE: SOD1; \nSOURCE 6 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE; \nSOURCE 7 EXPRESSION_SYSTEM_TAXID: 4932; \nSOURCE 8 EXPRESSION_SYSTEM_STRAIN: EGY118(DELTA SOD1); \nSOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; \nSOURCE 10 EXPRESSION_SYSTEM_PLASMID: YEP-351 \nKEYWDS SUPEROXIDE DISMUTASE, ZINC BINDING, CYSTEINYLATION, OXIDOREDUCTASE \nEXPDTA X-RAY DIFFRACTION \nAUTHOR J.R.AUCLAIR,H.R.BRODKIN,J.A.D'AQUINO,D.RINGE,G.A.PETSKO,J.N.AGAR \nREVDAT 2 25-DEC-13 4FF9 1 JRNL \nREVDAT 1 04-SEP-13 4FF9 0 \nJRNL AUTH J.R.AUCLAIR,H.R.BRODKIN,J.A.D'AQUINO,G.A.PETSKO,D.RINGE, \nJRNL AUTH 2 J.N.AGAR \nJRNL TITL STRUCTURAL CONSEQUENCES OF CYSTEINYLATION OF \nJRNL TITL 2 CU/ZN-SUPEROXIDE DISMUTASE. \nJRNL REF BIOCHEMISTRY V. 52 6145 2013 \nJRNL REFN ISSN 0006-2960 \nJRNL PMID 23919400 \nJRNL DOI 10.1021/BI400613H \nREMARK 2 \nREMARK 2 RESOLUTION. 2.50 ANGSTROMS. \nREMARK 3 \nREMARK 3 REFINEMENT. \nREMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.7.1_743) \nREMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN \nREMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- \nREMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, \nREMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL \nREMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE \nREMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM \nREMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, \nREMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER \nREMARK 3 : ZWART \nREMARK 3 \nREMARK 3 REFINEMENT TARGET : ML \nREMARK 3 \nREMARK 3 DATA USED IN REFINEMENT. \nREMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50 \nREMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 27.15 \nREMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.110 \nREMARK 3 COMPLETENESS FOR RANGE (%) : 94.8 \nREMARK 3 NUMBER OF REFLECTIONS : 16978 \nREMARK 3 \nREMARK 3 FIT TO DATA USED IN REFINEMENT. \nREMARK 3 R VALUE (WORKING + TEST SET) : 0.282 \nREMARK 3 R VALUE (WORKING SET) : 0.276 \nREMARK 3 FREE R VALUE : 0.335 \nREMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.940 \nREMARK 3 FREE R VALUE TEST SET COUNT : 1688 \nREMARK 3 \nREMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). \nREMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE \nREMARK 3 1 27.1553 - 5.7079 0.98 1354 153 0.2667 0.3063 \nREMARK 3 2 5.7079 - 4.5374 1.00 1353 142 0.2454 0.2906 \nREMARK 3 3 4.5374 - 3.9658 0.99 1351 147 0.2495 0.3036 \nREMARK 3 4 3.9658 - 3.6041 0.99 1323 139 0.2666 0.3572 \nREMARK 3 5 3.6041 - 3.3463 0.98 1312 145 0.2893 0.3087 \nREMARK 3 6 3.3463 - 3.1493 0.98 1334 142 0.2849 0.3882 \nREMARK 3 7 3.1493 - 2.9918 0.97 1301 146 0.2779 0.3357 \nREMARK 3 8 2.9918 - 2.8617 0.95 1268 142 0.3077 0.3695 \nREMARK 3 9 2.8617 - 2.7517 0.93 1236 139 0.3242 0.4036 \nREMARK 3 10 2.7517 - 2.6568 0.91 1197 140 0.3221 0.4454 \nREMARK 3 11 2.6568 - 2.5738 0.90 1205 138 0.3216 0.3759 \nREMARK 3 12 2.5738 - 2.5003 0.79 1056 115 0.3441 0.3771 \nREMARK 3 \nREMARK 3 BULK SOLVENT MODELLING. \nREMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL \nREMARK 3 SOLVENT RADIUS : 1.20 \nREMARK 3 SHRINKAGE RADIUS : 0.95 \nREMARK 3 K_SOL : 0.30 \nREMARK 3 B_SOL : 29.88 \nREMARK 3 \nREMARK 3 ERROR ESTIMATES. \nREMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 1.040 \nREMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 37.700 \nREMARK 3 \nREMARK 3 B VALUES. \nREMARK 3 FROM WILSON PLOT (A**2) : NULL \nREMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL \nREMARK 3 OVERALL ANISOTROPIC B VALUE. \nREMARK 3 B11 (A**2) : -1.54340 \nREMARK 3 B22 (A**2) : -1.54340 \nREMARK 3 B33 (A**2) : 3.08680 \nREMARK 3 B12 (A**2) : 0.00000 \nREMARK 3 B13 (A**2) : 0.00000 \nREMARK 3 B23 (A**2) : -0.00000 \nREMARK 3 \nREMARK 3 TWINNING INFORMATION. \nREMARK 3 FRACTION: NULL \nREMARK 3 OPERATOR: NULL \nREMARK 3 \nREMARK 3 DEVIATIONS FROM IDEAL VALUES. \nREMARK 3 RMSD COUNT \nREMARK 3 BOND : 0.009 2233 \nREMARK 3 ANGLE : 1.254 3020 \nREMARK 3 CHIRALITY : 0.085 337 \nREMARK 3 PLANARITY : 0.004 412 \nREMARK 3 DIHEDRAL : 16.260 784 \nREMARK 3 \nREMARK 3 TLS DETAILS \nREMARK 3 NUMBER OF TLS GROUPS : 18 \nREMARK 3 TLS GROUP : 1 \nREMARK 3 SELECTION: chain 'A' and resseq 201 \nREMARK 3 ORIGIN FOR THE GROUP (A): -28.9003 15.6388 -21.9263 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.7779 T22: 1.6722 \nREMARK 3 T33: 1.1081 T12: 0.2232 \nREMARK 3 T13: -0.1889 T23: 0.2778 \nREMARK 3 L TENSOR \nREMARK 3 L11: 5.3849 L22: 0.7737 \nREMARK 3 L33: 3.8704 L12: -2.0374 \nREMARK 3 L13: -4.5650 L23: 1.7284 \nREMARK 3 S TENSOR \nREMARK 3 S11: -2.8483 S12: -5.9368 S13: -1.0571 \nREMARK 3 S21: 2.2285 S22: 2.4194 S23: 0.8418 \nREMARK 3 S31: 1.1749 S32: 0.7378 S33: 0.4573 \nREMARK 3 TLS GROUP : 2 \nREMARK 3 SELECTION: chain 'A' and (resseq 1:15) \nREMARK 3 ORIGIN FOR THE GROUP (A): -20.4217 16.7938 -3.9602 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.4624 T22: 0.4403 \nREMARK 3 T33: 0.3034 T12: 0.0971 \nREMARK 3 T13: -0.1324 T23: 0.1657 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.1138 L22: 0.4126 \nREMARK 3 L33: 0.0130 L12: -0.2169 \nREMARK 3 L13: -0.0397 L23: 0.0747 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.4507 S12: 0.2979 S13: 0.7346 \nREMARK 3 S21: 0.0216 S22: 0.3854 S23: 0.2451 \nREMARK 3 S31: -0.1184 S32: 0.0082 S33: -0.0178 \nREMARK 3 TLS GROUP : 3 \nREMARK 3 SELECTION: chain 'A' and (resseq 16:28) \nREMARK 3 ORIGIN FOR THE GROUP (A): -15.6438 19.6111 -17.7818 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.4950 T22: 0.4458 \nREMARK 3 T33: 0.2470 T12: -0.2532 \nREMARK 3 T13: 0.0934 T23: 0.2837 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.3795 L22: 0.4425 \nREMARK 3 L33: 0.2238 L12: -0.0542 \nREMARK 3 L13: -0.2891 L23: 0.0014 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.0726 S12: 0.3986 S13: 0.2172 \nREMARK 3 S21: -0.4679 S22: 0.0835 S23: -0.0211 \nREMARK 3 S31: -0.2901 S32: -0.1348 S33: -0.0524 \nREMARK 3 TLS GROUP : 4 \nREMARK 3 SELECTION: chain 'A' and (resseq 29:48) \nREMARK 3 ORIGIN FOR THE GROUP (A): -11.9545 12.2317 -5.9837 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.2712 T22: 0.1846 \nREMARK 3 T33: -0.0802 T12: 0.0065 \nREMARK 3 T13: 0.0986 T23: 0.2375 \nREMARK 3 L TENSOR \nREMARK 3 L11: 1.0577 L22: 0.3713 \nREMARK 3 L33: 0.3129 L12: -0.2075 \nREMARK 3 L13: -0.3410 L23: 0.3219 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.0590 S12: 0.1880 S13: 0.2523 \nREMARK 3 S21: -0.2104 S22: 0.1532 S23: 0.1207 \nREMARK 3 S31: -0.0161 S32: 0.1355 S33: 0.5112 \nREMARK 3 TLS GROUP : 5 \nREMARK 3 SELECTION: chain 'A' and (resseq 49:65) \nREMARK 3 ORIGIN FOR THE GROUP (A): -26.7930 5.3209 -8.8757 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.2278 T22: 0.2523 \nREMARK 3 T33: 0.4407 T12: 0.0019 \nREMARK 3 T13: -0.0539 T23: 0.2064 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.0026 L22: 1.4907 \nREMARK 3 L33: 0.3037 L12: 0.0418 \nREMARK 3 L13: -0.0055 L23: 0.2320 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.3057 S12: 0.2921 S13: 0.1966 \nREMARK 3 S21: 0.0677 S22: 0.1992 S23: 0.5925 \nREMARK 3 S31: -0.3066 S32: -0.2422 S33: -0.2963 \nREMARK 3 TLS GROUP : 6 \nREMARK 3 SELECTION: chain 'A' and (resseq 66:75) \nREMARK 3 ORIGIN FOR THE GROUP (A): -14.4746 0.2822 -19.2058 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.3317 T22: 0.3633 \nREMARK 3 T33: -0.1222 T12: 0.0399 \nREMARK 3 T13: -0.1354 T23: 0.1062 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.7045 L22: 0.6170 \nREMARK 3 L33: 0.2401 L12: -0.3702 \nREMARK 3 L13: -0.0859 L23: 0.3555 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.1155 S12: 0.6904 S13: 0.1552 \nREMARK 3 S21: -0.8134 S22: 0.1623 S23: 0.3137 \nREMARK 3 S31: 0.1195 S32: -0.3349 S33: -0.2709 \nREMARK 3 TLS GROUP : 7 \nREMARK 3 SELECTION: chain 'A' and (resseq 76:85) \nREMARK 3 ORIGIN FOR THE GROUP (A): -12.8211 2.6676 -18.1469 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.2731 T22: 0.4300 \nREMARK 3 T33: -0.1280 T12: -0.0655 \nREMARK 3 T13: 0.0546 T23: -0.0005 \nREMARK 3 L TENSOR \nREMARK 3 L11: 1.3058 L22: 0.4901 \nREMARK 3 L33: 0.2320 L12: 0.4380 \nREMARK 3 L13: 0.5493 L23: 0.1672 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.0619 S12: 0.5720 S13: -0.0842 \nREMARK 3 S21: -0.5927 S22: 0.0870 S23: -0.0597 \nREMARK 3 S31: 0.3174 S32: 0.1832 S33: 0.2775 \nREMARK 3 TLS GROUP : 8 \nREMARK 3 SELECTION: chain 'A' and (resseq 86:94) \nREMARK 3 ORIGIN FOR THE GROUP (A): -5.9192 13.0678 0.4037 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.3447 T22: 0.3107 \nREMARK 3 T33: -0.0106 T12: 0.0736 \nREMARK 3 T13: -0.0306 T23: 0.0177 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.5716 L22: 0.1538 \nREMARK 3 L33: 0.0683 L12: -0.2997 \nREMARK 3 L13: 0.2012 L23: -0.1026 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.0715 S12: -0.3953 S13: 0.0485 \nREMARK 3 S21: 0.4310 S22: -0.0827 S23: -0.0638 \nREMARK 3 S31: -0.1182 S32: 0.2224 S33: -0.1632 \nREMARK 3 TLS GROUP : 9 \nREMARK 3 SELECTION: chain 'A' and (resseq 95:131) \nREMARK 3 ORIGIN FOR THE GROUP (A): -14.9195 8.1300 -12.8518 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.2290 T22: 0.2769 \nREMARK 3 T33: -0.3328 T12: 0.1554 \nREMARK 3 T13: -0.1186 T23: 0.4485 \nREMARK 3 L TENSOR \nREMARK 3 L11: 1.0090 L22: 0.6380 \nREMARK 3 L33: 0.1735 L12: 0.7938 \nREMARK 3 L13: -0.4104 L23: -0.3305 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.0903 S12: 0.5543 S13: 0.4174 \nREMARK 3 S21: -0.2108 S22: 0.1730 S23: 0.3104 \nREMARK 3 S31: -0.0386 S32: -0.1119 S33: 0.3344 \nREMARK 3 TLS GROUP : 10 \nREMARK 3 SELECTION: chain 'A' and (resseq 132:153) \nREMARK 3 ORIGIN FOR THE GROUP (A): -18.8826 4.8319 -7.7563 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.2444 T22: 0.2694 \nREMARK 3 T33: 0.3553 T12: 0.0234 \nREMARK 3 T13: -0.0746 T23: 0.2465 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.4928 L22: 0.1086 \nREMARK 3 L33: 0.2812 L12: 0.2358 \nREMARK 3 L13: 0.0707 L23: 0.0333 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.0063 S12: 0.3909 S13: 0.2893 \nREMARK 3 S21: -0.3226 S22: 0.0898 S23: 0.4869 \nREMARK 3 S31: 0.0245 S32: 0.1950 S33: 0.1762 \nREMARK 3 TLS GROUP : 11 \nREMARK 3 SELECTION: chain 'B' and (resseq 1:21) \nREMARK 3 ORIGIN FOR THE GROUP (A): -37.2413 14.4416 -5.8260 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.1974 T22: 0.3055 \nREMARK 3 T33: 0.9248 T12: 0.1240 \nREMARK 3 T13: -0.1279 T23: 0.2185 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.6787 L22: 0.2140 \nREMARK 3 L33: 0.4072 L12: -0.0843 \nREMARK 3 L13: -0.2231 L23: -0.1110 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.1738 S12: 0.1596 S13: 0.5899 \nREMARK 3 S21: -0.0422 S22: -0.0330 S23: 0.0203 \nREMARK 3 S31: -0.1747 S32: -0.1109 S33: 0.2583 \nREMARK 3 TLS GROUP : 12 \nREMARK 3 SELECTION: chain 'B' and (resseq 22:40) \nREMARK 3 ORIGIN FOR THE GROUP (A): -44.4290 15.6755 -9.8663 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.2080 T22: 0.3742 \nREMARK 3 T33: 0.8368 T12: 0.1712 \nREMARK 3 T13: -0.0188 T23: -0.0961 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.7774 L22: 0.2122 \nREMARK 3 L33: 0.6586 L12: -0.2542 \nREMARK 3 L13: -0.0993 L23: 0.0214 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.2324 S12: 0.5441 S13: -0.1873 \nREMARK 3 S21: -0.2484 S22: -0.2563 S23: -0.0326 \nREMARK 3 S31: -0.0900 S32: -0.2697 S33: 0.0190 \nREMARK 3 TLS GROUP : 13 \nREMARK 3 SELECTION: chain 'B' and (resseq 41:56) \nREMARK 3 ORIGIN FOR THE GROUP (A): -35.0005 25.6814 -7.1835 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.1617 T22: 0.4238 \nREMARK 3 T33: 0.8595 T12: 0.1662 \nREMARK 3 T13: 0.1362 T23: 0.3269 \nREMARK 3 L TENSOR \nREMARK 3 L11: 1.4272 L22: 0.8325 \nREMARK 3 L33: 0.1565 L12: -0.2698 \nREMARK 3 L13: -0.1750 L23: -0.1390 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.1006 S12: -0.0933 S13: 0.1700 \nREMARK 3 S21: 0.1723 S22: 0.2011 S23: -0.0015 \nREMARK 3 S31: -0.0658 S32: -0.0714 S33: -0.4133 \nREMARK 3 TLS GROUP : 14 \nREMARK 3 SELECTION: chain 'B' and (resseq 57:75) \nREMARK 3 ORIGIN FOR THE GROUP (A): -37.8843 30.4691 -14.8877 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.4228 T22: 0.3811 \nREMARK 3 T33: 0.8870 T12: -0.0335 \nREMARK 3 T13: -0.0718 T23: 0.3909 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.0681 L22: 0.2363 \nREMARK 3 L33: 0.0028 L12: 0.1277 \nREMARK 3 L13: 0.0156 L23: 0.0282 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.0382 S12: 0.0982 S13: 0.1402 \nREMARK 3 S21: -0.0188 S22: 0.1873 S23: 0.5507 \nREMARK 3 S31: 0.2670 S32: -0.2590 S33: 0.0609 \nREMARK 3 TLS GROUP : 15 \nREMARK 3 SELECTION: chain 'B' and (resseq 76:94) \nREMARK 3 ORIGIN FOR THE GROUP (A): -46.9491 25.3512 -9.0221 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.4038 T22: 0.5281 \nREMARK 3 T33: 0.8797 T12: 0.2565 \nREMARK 3 T13: 0.0319 T23: 0.2037 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.5078 L22: 0.8997 \nREMARK 3 L33: 1.1982 L12: 0.6137 \nREMARK 3 L13: 0.2492 L23: 0.6980 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.4515 S12: 0.2405 S13: -0.4764 \nREMARK 3 S21: 0.1885 S22: 0.1113 S23: 0.1777 \nREMARK 3 S31: -0.7709 S32: -0.6286 S33: 0.0640 \nREMARK 3 TLS GROUP : 16 \nREMARK 3 SELECTION: chain 'B' and (resseq 95:104) \nREMARK 3 ORIGIN FOR THE GROUP (A): -46.6620 18.1845 -13.3816 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.3455 T22: 0.4249 \nREMARK 3 T33: 0.8910 T12: 0.0820 \nREMARK 3 T13: -0.0645 T23: 0.1411 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.1332 L22: 0.2512 \nREMARK 3 L33: 0.1776 L12: 0.1613 \nREMARK 3 L13: -0.0028 L23: 0.0943 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.2657 S12: 0.2208 S13: -0.3354 \nREMARK 3 S21: -0.1527 S22: 0.1763 S23: 0.2642 \nREMARK 3 S31: 0.0637 S32: -0.1891 S33: 0.0054 \nREMARK 3 TLS GROUP : 17 \nREMARK 3 SELECTION: chain 'B' and (resseq 105:120) \nREMARK 3 ORIGIN FOR THE GROUP (A): -35.2828 21.0906 -15.3401 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.5705 T22: 0.4399 \nREMARK 3 T33: 0.7671 T12: 0.2786 \nREMARK 3 T13: -0.1137 T23: 0.1588 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.8540 L22: 0.5689 \nREMARK 3 L33: 0.5371 L12: 0.6915 \nREMARK 3 L13: 0.2476 L23: 0.2566 \nREMARK 3 S TENSOR \nREMARK 3 S11: 0.5583 S12: 0.6288 S13: 0.3078 \nREMARK 3 S21: -0.5420 S22: -0.2661 S23: 0.4352 \nREMARK 3 S31: -0.0892 S32: -0.3916 S33: 0.0379 \nREMARK 3 TLS GROUP : 18 \nREMARK 3 SELECTION: chain 'B' and (resseq 121:153) \nREMARK 3 ORIGIN FOR THE GROUP (A): -40.5863 29.9535 -7.1930 \nREMARK 3 T TENSOR \nREMARK 3 T11: 0.3872 T22: 0.3742 \nREMARK 3 T33: 1.2508 T12: -0.0467 \nREMARK 3 T13: -0.0162 T23: 0.2693 \nREMARK 3 L TENSOR \nREMARK 3 L11: 0.4308 L22: 1.3673 \nREMARK 3 L33: 0.6960 L12: -0.1909 \nREMARK 3 L13: 0.0234 L23: 0.9490 \nREMARK 3 S TENSOR \nREMARK 3 S11: -0.0952 S12: 0.1811 S13: 0.7719 \nREMARK 3 S21: -0.2851 S22: -0.1493 S23: 0.3841 \nREMARK 3 S31: -0.4943 S32: -0.0680 S33: -0.3045 \nREMARK 3 \nREMARK 3 NCS DETAILS \nREMARK 3 NUMBER OF NCS GROUPS : NULL \nREMARK 3 \nREMARK 3 OTHER REFINEMENT REMARKS: NULL \nREMARK 4 \nREMARK 4 4FF9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 \nREMARK 100 \nREMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JUN-12. \nREMARK 100 THE RCSB ID CODE IS RCSB072827. \nREMARK 200 \nREMARK 200 EXPERIMENTAL DETAILS \nREMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION \nREMARK 200 DATE OF DATA COLLECTION : 26-OCT-11 \nREMARK 200 TEMPERATURE (KELVIN) : 100 \nREMARK 200 PH : 6.25 \nREMARK 200 NUMBER OF CRYSTALS USED : 1 \nREMARK 200 \nREMARK 200 SYNCHROTRON (Y/N) : Y \nREMARK 200 RADIATION SOURCE : APS \nREMARK 200 BEAMLINE : 23-ID-B \nREMARK 200 X-RAY GENERATOR MODEL : NULL \nREMARK 200 MONOCHROMATIC OR LAUE (M/L) : M \nREMARK 200 WAVELENGTH OR RANGE (A) : 0.95 \nREMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL CRYO-COOLED \nREMARK 200 SI(111) \nREMARK 200 OPTICS : NULL \nREMARK 200 \nREMARK 200 DETECTOR TYPE : CCD \nREMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD \nREMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 \nREMARK 200 DATA SCALING SOFTWARE : HKL-2000 \nREMARK 200 \nREMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16978 \nREMARK 200 RESOLUTION RANGE HIGH (A) : 2.480 \nREMARK 200 RESOLUTION RANGE LOW (A) : 27.154 \nREMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 \nREMARK 200 \nREMARK 200 OVERALL. \nREMARK 200 COMPLETENESS FOR RANGE (%) : 94.8 \nREMARK 200 DATA REDUNDANCY : NULL \nREMARK 200 R MERGE (I) : NULL \nREMARK 200 R SYM (I) : NULL \nREMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL \nREMARK 200 \nREMARK 200 IN THE HIGHEST RESOLUTION SHELL. \nREMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.48 \nREMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.57 \nREMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 \nREMARK 200 DATA REDUNDANCY IN SHELL : 10.70 \nREMARK 200 R MERGE FOR SHELL (I) : 0.56000 \nREMARK 200 R SYM FOR SHELL (I) : NULL \nREMARK 200 <I/SIGMA(I)> FOR SHELL : 4.800 \nREMARK 200 \nREMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH \nREMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT \nREMARK 200 SOFTWARE USED: PHASER \nREMARK 200 STARTING MODEL: PDB ENTRY 1SPD \nREMARK 200 \nREMARK 200 REMARK: NULL \nREMARK 280 \nREMARK 280 CRYSTAL \nREMARK 280 SOLVENT CONTENT, VS (%): 70.10 \nREMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.11 \nREMARK 280 \nREMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M MES, PH 6.25, 20% PEG3350, VAPOR \nREMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 298K \nREMARK 290 \nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY \nREMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63 \nREMARK 290 \nREMARK 290 SYMOP SYMMETRY \nREMARK 290 NNNMMM OPERATOR \nREMARK 290 1555 X,Y,Z \nREMARK 290 2555 -Y,X-Y,Z \nREMARK 290 3555 -X+Y,-X,Z \nREMARK 290 4555 -X,-Y,Z+1/2 \nREMARK 290 5555 Y,-X+Y,Z+1/2 \nREMARK 290 6555 X-Y,X,Z+1/2 \nREMARK 290 \nREMARK 290 WHERE NNN -> OPERATOR NUMBER \nREMARK 290 MMM -> TRANSLATION VECTOR \nREMARK 290 \nREMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS \nREMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM \nREMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY \nREMARK 290 RELATED MOLECULES. \nREMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 \nREMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 \nREMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 \nREMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 \nREMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 \nREMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 \nREMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 \nREMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 \nREMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 \nREMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 \nREMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 \nREMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 35.29500 \nREMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 \nREMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 \nREMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 35.29500 \nREMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 \nREMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 \nREMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 35.29500 \nREMARK 290 \nREMARK 290 REMARK: NULL \nREMARK 300 \nREMARK 300 BIOMOLECULE: 1 \nREMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM \nREMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN \nREMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON \nREMARK 300 BURIED SURFACE AREA. \nREMARK 350 \nREMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN \nREMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE \nREMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS \nREMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND \nREMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. \nREMARK 350 \nREMARK 350 BIOMOLECULE: 1 \nREMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC \nREMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC \nREMARK 350 SOFTWARE USED: PISA \nREMARK 350 TOTAL BURIED SURFACE AREA: 1520 ANGSTROM**2 \nREMARK 350 SURFACE AREA OF THE COMPLEX: 13350 ANGSTROM**2 \nREMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL \nREMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B \nREMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 \nREMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 \nREMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 \nREMARK 465 \nREMARK 465 MISSING RESIDUES \nREMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE \nREMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN \nREMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) \nREMARK 465 \nREMARK 465 M RES C SSSEQI \nREMARK 465 GLU B 24 \nREMARK 465 SER B 25 \nREMARK 470 \nREMARK 470 MISSING ATOM \nREMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; \nREMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; \nREMARK 470 I=INSERTION CODE): \nREMARK 470 M RES CSSEQI ATOMS \nREMARK 470 LYS A 3 CG CD CE NZ \nREMARK 470 LYS A 23 CG CD CE NZ \nREMARK 470 GLU A 24 CG CD OE1 OE2 \nREMARK 470 LYS A 36 CG CD CE NZ \nREMARK 470 LYS B 30 CG CD CE NZ \nREMARK 470 LYS B 36 CG CD CE NZ \nREMARK 470 LYS B 70 CG CD CE NZ \nREMARK 470 GLU B 100 CG CD OE1 OE2 \nREMARK 470 ILE B 112 CG1 CG2 CD1 \nREMARK 480 \nREMARK 480 ZERO OCCUPANCY ATOM \nREMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO \nREMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS \nREMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; \nREMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): \nREMARK 480 M RES C SSEQI ATOMS \nREMARK 480 LYS A 9 CD \nREMARK 480 GLU A 21 CG \nREMARK 480 SER A 25 OG \nREMARK 480 ASN A 26 OD1 ND2 \nREMARK 480 LYS A 30 CG CD \nREMARK 480 LYS B 9 CD CE NZ \nREMARK 480 GLN B 22 CB \nREMARK 480 LYS B 23 CE NZ \nREMARK 480 PRO B 28 CG CD \nREMARK 480 LYS B 75 CE NZ \nREMARK 480 GLU B 78 N \nREMARK 480 ARG B 79 CG \nREMARK 480 LYS B 91 CD CE \nREMARK 480 HIS B 110 CB \nREMARK 480 LYS B 122 CD CE NZ \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT \nREMARK 500 \nREMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. \nREMARK 500 \nREMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE \nREMARK 500 OD1 ASP B 52 OG1 THR B 54 1.85 \nREMARK 500 O ARG B 143 O HOH B 306 1.96 \nREMARK 500 OD2 ASP B 125 OG SER B 134 2.18 \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: TORSION ANGLES \nREMARK 500 \nREMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: \nREMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; \nREMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). \nREMARK 500 \nREMARK 500 STANDARD TABLE: \nREMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) \nREMARK 500 \nREMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- \nREMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 \nREMARK 500 \nREMARK 500 M RES CSSEQI PSI PHI \nREMARK 500 THR A 2 164.63 1.90 \nREMARK 500 LYS A 3 111.95 27.44 \nREMARK 500 GLU A 24 -161.99 -68.56 \nREMARK 500 ALA A 55 45.37 -100.30 \nREMARK 500 GLU A 78 83.86 -69.67 \nREMARK 500 ASP A 92 -1.53 89.07 \nREMARK 500 SER A 107 -94.92 -87.87 \nREMARK 500 ASP A 109 -75.18 63.82 \nREMARK 500 HIS B 46 -168.46 171.01 \nREMARK 500 SER B 68 71.52 40.56 \nREMARK 500 LYS B 122 -164.51 -118.12 \nREMARK 500 ASP B 125 -5.10 -59.54 \nREMARK 500 LEU B 126 15.63 48.85 \nREMARK 500 LYS B 128 37.34 -92.98 \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 500 \nREMARK 500 GEOMETRY AND STEREOCHEMISTRY \nREMARK 500 SUBTOPIC: CHIRAL CENTERS \nREMARK 500 \nREMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL \nREMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY \nREMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR \nREMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE \nREMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN \nREMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE \nREMARK 500 \nREMARK 500 STANDARD TABLE: \nREMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) \nREMARK 500 \nREMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS \nREMARK 500 THR A 2 24.4 L L OUTSIDE RANGE \nREMARK 500 LYS A 3 23.8 L L OUTSIDE RANGE \nREMARK 500 \nREMARK 500 REMARK: NULL \nREMARK 620 \nREMARK 620 METAL COORDINATION \nREMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; \nREMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 ZN B 201 ZN \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS B 80 ND1 \nREMARK 620 2 HIS B 63 ND1 113.8 \nREMARK 620 3 ASP B 83 OD1 104.0 109.5 \nREMARK 620 4 HIS B 71 ND1 121.2 98.5 109.7 \nREMARK 620 N 1 2 3 \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 ZN A 202 ZN \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS A 63 ND1 \nREMARK 620 2 ASP A 83 OD2 109.0 \nREMARK 620 3 HIS A 80 ND1 114.3 124.1 \nREMARK 620 4 HIS A 71 ND1 107.6 88.0 109.8 \nREMARK 620 N 1 2 3 \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 CU A 203 CU \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS A 120 NE2 \nREMARK 620 2 HIS A 46 ND1 104.4 \nREMARK 620 3 HIS A 48 NE2 113.4 141.9 \nREMARK 620 N 1 2 \nREMARK 620 \nREMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL \nREMARK 620 CU B 202 CU \nREMARK 620 N RES CSSEQI ATOM \nREMARK 620 1 HIS B 120 NE2 \nREMARK 620 2 HIS B 46 NE2 127.2 \nREMARK 620 3 HIS B 48 NE2 105.5 122.2 \nREMARK 620 N 1 2 \nREMARK 800 \nREMARK 800 SITE \nREMARK 800 SITE_IDENTIFIER: AC1 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CYS A 201 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC2 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 202 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC3 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU A 203 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC4 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 201 \nREMARK 800 \nREMARK 800 SITE_IDENTIFIER: AC5 \nREMARK 800 EVIDENCE_CODE: SOFTWARE \nREMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU B 202 \nDBREF 4FF9 A 1 153 UNP P00441 SODC_HUMAN 2 154 \nDBREF 4FF9 B 1 153 UNP P00441 SODC_HUMAN 2 154 \nSEQRES 1 A 153 ALA THR LYS ALA VAL CYS VAL LEU LYS GLY ASP GLY PRO \nSEQRES 2 A 153 VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN \nSEQRES 3 A 153 GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR \nSEQRES 4 A 153 GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU PHE GLY ASP \nSEQRES 5 A 153 ASN THR ALA GLY CYS THR SER ALA GLY PRO HIS PHE ASN \nSEQRES 6 A 153 PRO LEU SER ARG LYS HIS GLY GLY PRO LYS ASP GLU GLU \nSEQRES 7 A 153 ARG HIS VAL GLY ASP LEU GLY ASN VAL THR ALA ASP LYS \nSEQRES 8 A 153 ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE \nSEQRES 9 A 153 SER LEU SER GLY ASP HIS CYS ILE ILE GLY ARG THR LEU \nSEQRES 10 A 153 VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY \nSEQRES 11 A 153 ASN GLU GLU SER THR LYS THR GLY ASN ALA GLY SER ARG \nSEQRES 12 A 153 LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN \nSEQRES 1 B 153 ALA THR LYS ALA VAL CYS VAL LEU LYS GLY ASP GLY PRO \nSEQRES 2 B 153 VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN \nSEQRES 3 B 153 GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR \nSEQRES 4 B 153 GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU PHE GLY ASP \nSEQRES 5 B 153 ASN THR ALA GLY CYS THR SER ALA GLY PRO HIS PHE ASN \nSEQRES 6 B 153 PRO LEU SER ARG LYS HIS GLY GLY PRO LYS ASP GLU GLU \nSEQRES 7 B 153 ARG HIS VAL GLY ASP LEU GLY ASN VAL THR ALA ASP LYS \nSEQRES 8 B 153 ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE \nSEQRES 9 B 153 SER LEU SER GLY ASP HIS CYS ILE ILE GLY ARG THR LEU \nSEQRES 10 B 153 VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY \nSEQRES 11 B 153 ASN GLU GLU SER THR LYS THR GLY ASN ALA GLY SER ARG \nSEQRES 12 B 153 LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN \nHET CYS A 201 6 \nHET ZN A 202 1 \nHET CU A 203 1 \nHET ZN B 201 1 \nHET CU B 202 1 \nHETNAM CYS CYSTEINE \nHETNAM ZN ZINC ION \nHETNAM CU COPPER (II) ION \nFORMUL 3 CYS C3 H7 N O2 S \nFORMUL 4 ZN 2(ZN 2+) \nFORMUL 5 CU 2(CU 2+) \nFORMUL 8 HOH *24(H2 O) \nHELIX 1 1 ALA A 55 GLY A 61 5 7 \nHELIX 2 2 GLU A 132 LYS A 136 5 5 \nHELIX 3 3 ALA B 55 GLY B 61 5 7 \nHELIX 4 4 GLU B 132 THR B 137 1 6 \nSHEET 1 A 8 ASP A 83 ALA A 89 0 \nSHEET 2 A 8 GLY A 41 HIS A 48 -1 N GLY A 41 O ALA A 89 \nSHEET 3 A 8 THR A 116 HIS A 120 -1 O THR A 116 N HIS A 48 \nSHEET 4 A 8 ARG A 143 VAL A 148 -1 O GLY A 147 N LEU A 117 \nSHEET 5 A 8 ALA A 4 GLY A 10 -1 N LYS A 9 O CYS A 146 \nSHEET 6 A 8 GLY A 16 GLU A 21 -1 O GLY A 16 N LEU A 8 \nSHEET 7 A 8 VAL A 29 ILE A 35 -1 O TRP A 32 N ASN A 19 \nSHEET 8 A 8 ALA A 95 ASP A 101 -1 O ILE A 99 N VAL A 31 \nSHEET 1 B 6 ASP A 83 ALA A 89 0 \nSHEET 2 B 6 GLY A 41 HIS A 48 -1 N GLY A 41 O ALA A 89 \nSHEET 3 B 6 THR A 116 HIS A 120 -1 O THR A 116 N HIS A 48 \nSHEET 4 B 6 ARG A 143 VAL A 148 -1 O GLY A 147 N LEU A 117 \nSHEET 5 B 6 ALA A 4 GLY A 10 -1 N LYS A 9 O CYS A 146 \nSHEET 6 B 6 GLY A 150 ILE A 151 -1 O GLY A 150 N VAL A 5 \nSHEET 1 C 5 ALA B 95 ASP B 101 0 \nSHEET 2 C 5 VAL B 29 ILE B 35 -1 N GLY B 33 O VAL B 97 \nSHEET 3 C 5 GLY B 16 GLN B 22 -1 N ASN B 19 O TRP B 32 \nSHEET 4 C 5 LYS B 3 LEU B 8 -1 N ALA B 4 O PHE B 20 \nSHEET 5 C 5 GLY B 150 ILE B 151 -1 O GLY B 150 N VAL B 5 \nSHEET 1 D 4 ASP B 83 ALA B 89 0 \nSHEET 2 D 4 GLY B 41 HIS B 48 -1 N HIS B 43 O VAL B 87 \nSHEET 3 D 4 THR B 116 HIS B 120 -1 O HIS B 120 N GLY B 44 \nSHEET 4 D 4 ARG B 143 VAL B 148 -1 O GLY B 147 N LEU B 117 \nSSBOND 1 CYS A 57 CYS A 146 1555 1555 2.05 \nSSBOND 2 CYS B 57 CYS B 146 1555 1555 2.04 \nLINK ND1 HIS B 80 ZN ZN B 201 1555 1555 2.02 \nLINK ND1 HIS A 63 ZN ZN A 202 1555 1555 2.04 \nLINK OD2 ASP A 83 ZN ZN A 202 1555 1555 2.05 \nLINK ND1 HIS A 80 ZN ZN A 202 1555 1555 2.09 \nLINK ND1 HIS B 63 ZN ZN B 201 1555 1555 2.15 \nLINK NE2 HIS A 120 CU CU A 203 1555 1555 2.16 \nLINK ND1 HIS A 46 CU CU A 203 1555 1555 2.18 \nLINK NE2 HIS B 120 CU CU B 202 1555 1555 2.19 \nLINK OD1 ASP B 83 ZN ZN B 201 1555 1555 2.21 \nLINK ND1 HIS A 71 ZN ZN A 202 1555 1555 2.24 \nLINK ND1 HIS B 71 ZN ZN B 201 1555 1555 2.29 \nLINK NE2 HIS A 48 CU CU A 203 1555 1555 2.41 \nLINK NE2 HIS B 46 CU CU B 202 1555 1555 2.47 \nLINK NE2 HIS B 48 CU CU B 202 1555 1555 2.50 \nLINK SG CYS B 111 SG CYS A 201 1555 1555 2.04 \nSITE 1 AC1 5 SER A 107 GLY A 108 CYS A 111 ILE A 113 \nSITE 2 AC1 5 CYS B 111 \nSITE 1 AC2 4 HIS A 63 HIS A 71 HIS A 80 ASP A 83 \nSITE 1 AC3 4 HIS A 46 HIS A 48 HIS A 63 HIS A 120 \nSITE 1 AC4 5 HIS B 63 HIS B 71 HIS B 80 ASP B 83 \nSITE 2 AC4 5 LYS B 136 \nSITE 1 AC5 4 HIS B 46 HIS B 48 HIS B 63 HIS B 120 \nCRYST1 113.050 113.050 70.590 90.00 90.00 120.00 P 63 12 \nORIGX1 1.000000 0.000000 0.000000 0.00000 \nORIGX2 0.000000 1.000000 0.000000 0.00000 \nORIGX3 0.000000 0.000000 1.000000 0.00000 \nSCALE1 0.008846 0.005107 0.000000 0.00000 \nSCALE2 0.000000 0.010214 0.000000 0.00000 \nSCALE3 0.000000 0.000000 0.014166 0.00000 \nATOM 1 N ALA A 1 -22.654 20.561 -23.531 1.00 96.40 N \nANISOU 1 N ALA A 1 11848 13097 11682 -1281 -1653 2913 N \nATOM 2 CA ALA A 1 -21.228 20.731 -23.259 1.00 93.74 C \nANISOU 2 CA ALA A 1 11543 12763 11309 -1282 -1643 2873 C \nATOM 3 C ALA A 1 -20.977 21.568 -22.007 1.00 89.59 C \nANISOU 3 C ALA A 1 11033 12142 10865 -1191 -1688 2877 C \nATOM 4 O ALA A 1 -21.777 21.558 -21.073 1.00 90.08 O \nANISOU 4 O ALA A 1 11111 12151 10963 -1088 -1686 2855 O \nATOM 5 CB ALA A 1 -20.508 21.341 -24.467 1.00 95.63 C \nANISOU 5 CB ALA A 1 11731 13029 11575 -1415 -1696 2955 C \nATOM 6 N THR A 2 -19.862 22.296 -22.032 1.00 83.68 N \nANISOU 6 N THR A 2 10275 11368 10150 -1228 -1732 2905 N \nATOM 7 CA THR A 2 -19.293 23.059 -20.906 1.00 76.59 C \nANISOU 7 CA THR A 2 9394 10383 9322 -1146 -1776 2896 C \nATOM 8 C THR A 2 -19.926 23.072 -19.496 1.00 64.18 C \nANISOU 8 C THR A 2 7859 8738 7790 -994 -1772 2841 C \nATOM 9 O THR A 2 -21.069 22.690 -19.278 1.00 68.47 O \nANISOU 9 O THR A 2 8403 9276 8336 -944 -1749 2831 O \nATOM 10 CB THR A 2 -18.993 24.519 -21.320 1.00 84.83 C \nANISOU 10 CB THR A 2 10366 11352 10513 -1221 -1888 3020 C \nATOM 11 OG1 THR A 2 -18.899 25.330 -20.142 1.00 89.91 O \nANISOU 11 OG1 THR A 2 11013 11884 11263 -1120 -1942 3015 O \nATOM 12 CG2 THR A 2 -20.088 25.066 -22.227 1.00 85.38 C \nANISOU 12 CG2 THR A 2 10360 11407 10673 -1299 -1945 3133 C \nATOM 13 N LYS A 3 -19.119 23.537 -18.550 1.00 51.39 N \nANISOU 13 N LYS A 3 6267 7057 6201 -919 -1798 2804 N \nATOM 14 CA LYS A 3 -19.451 23.691 -17.119 1.00 50.73 C \nANISOU 14 CA LYS A 3 6218 6891 6165 -761 -1806 2743 C \nATOM 15 C LYS A 3 -20.513 22.805 -16.380 1.00 47.22 C \nANISOU 15 C LYS A 3 5819 6456 5665 -646 -1738 2667 C \nATOM 16 O LYS A 3 -21.722 22.901 -16.604 1.00 46.45 O \nANISOU 16 O LYS A 3 5684 6338 5627 -651 -1752 2719 O \nATOM 17 CB LYS A 3 -19.649 25.161 -16.790 1.00 52.35 C \nANISOU 17 CB LYS A 3 6360 6965 6564 -743 -1918 2826 C \nATOM 18 N ALA A 4 -20.022 21.971 -15.465 1.00 42.64 N \nANISOU 18 N ALA A 4 5322 5905 4975 -540 -1668 2543 N \nATOM 19 CA ALA A 4 -20.879 21.232 -14.533 1.00 43.65 C \nANISOU 19 CA ALA A 4 5500 6026 5058 -408 -1609 2463 C \nATOM 20 C ALA A 4 -20.413 21.386 -13.084 1.00 41.60 C \nANISOU 20 C ALA A 4 5295 5699 4811 -249 -1617 2375 C \nATOM 21 O ALA A 4 -19.355 21.955 -12.812 1.00 38.63 O \nANISOU 21 O ALA A 4 4922 5291 4464 -242 -1662 2364 O \nATOM 22 CB ALA A 4 -20.953 19.757 -14.905 1.00 43.38 C \nANISOU 22 CB ALA A 4 5522 6108 4853 -426 -1494 2382 C \nATOM 23 N VAL A 5 -21.219 20.891 -12.155 1.00 37.94 N \nANISOU 23 N VAL A 5 4873 5212 4332 -117 -1576 2311 N \nATOM 24 CA VAL A 5 -20.820 20.883 -10.746 1.00 43.69 C \nANISOU 24 CA VAL A 5 5661 5883 5058 49 -1572 2210 C \nATOM 25 C VAL A 5 -21.513 19.764 -9.962 1.00 39.71 C \nANISOU 25 C VAL A 5 5229 5409 4450 170 -1481 2114 C \nATOM 26 O VAL A 5 -22.614 19.353 -10.286 1.00 36.43 O \nANISOU 26 O VAL A 5 4799 5011 4032 151 -1448 2145 O \nATOM 27 CB VAL A 5 -21.057 22.244 -10.055 1.00 46.91 C \nANISOU 27 CB VAL A 5 6014 6143 5666 127 -1673 2249 C \nATOM 28 CG1 VAL A 5 -22.507 22.396 -9.667 1.00 45.80 C \nANISOU 28 CG1 VAL A 5 5848 5935 5620 200 -1674 2272 C \nATOM 29 CG2 VAL A 5 -20.195 22.348 -8.820 1.00 51.96 C \nANISOU 29 CG2 VAL A 5 6708 6731 6305 272 -1682 2142 C \nATOM 30 N CYS A 6 -20.843 19.265 -8.937 1.00 37.27 N \nANISOU 30 N CYS A 6 5001 5106 4056 294 -1441 1997 N \nATOM 31 CA CYS A 6 -21.404 18.206 -8.141 1.00 36.44 C \nANISOU 31 CA CYS A 6 4973 5024 3848 413 -1354 1900 C \nATOM 32 C CYS A 6 -20.977 18.347 -6.675 1.00 39.37 C \nANISOU 32 C CYS A 6 5400 5325 4232 599 -1365 1801 C \nATOM 33 O CYS A 6 -19.813 18.160 -6.334 1.00 42.89 O \nANISOU 33 O CYS A 6 5896 5803 4597 627 -1357 1725 O \nATOM 34 CB CYS A 6 -20.996 16.845 -8.737 1.00 33.62 C \nANISOU 34 CB CYS A 6 4681 4796 3296 339 -1246 1828 C \nATOM 35 SG CYS A 6 -21.447 15.359 -7.759 1.00 41.45 S \nANISOU 35 SG CYS A 6 5796 5815 4136 466 -1129 1680 S \nATOM 36 N VAL A 7 -21.921 18.693 -5.812 1.00 39.23 N \nANISOU 36 N VAL A 7 5372 5208 4326 731 -1382 1797 N \nATOM 37 CA VAL A 7 -21.653 18.697 -4.377 1.00 43.38 C \nANISOU 37 CA VAL A 7 5954 5662 4866 928 -1375 1688 C \nATOM 38 C VAL A 7 -21.720 17.276 -3.832 1.00 48.61 C \nANISOU 38 C VAL A 7 6735 6365 5369 956 -1305 1576 C \nATOM 39 O VAL A 7 -22.777 16.640 -3.862 1.00 55.51 O \nANISOU 39 O VAL A 7 7608 7252 6232 938 -1253 1591 O \nATOM 40 CB VAL A 7 -22.673 19.529 -3.610 1.00 34.69 C \nANISOU 40 CB VAL A 7 4803 4419 3958 1054 -1407 1703 C \nATOM 41 CG1 VAL A 7 -22.358 19.504 -2.150 1.00 36.32 C \nANISOU 41 CG1 VAL A 7 5001 4577 4224 1222 -1361 1620 C \nATOM 42 CG2 VAL A 7 -22.660 20.940 -4.108 1.00 38.26 C \nANISOU 42 CG2 VAL A 7 5155 4785 4597 972 -1508 1796 C \nATOM 43 N LEU A 8 -20.594 16.778 -3.334 1.00 43.54 N \nANISOU 43 N LEU A 8 6093 5801 4649 940 -1252 1503 N \nATOM 44 CA LEU A 8 -20.561 15.461 -2.743 1.00 38.30 C \nANISOU 44 CA LEU A 8 5501 5222 3828 998 -1089 1346 C \nATOM 45 C LEU A 8 -20.830 15.543 -1.253 1.00 40.95 C \nANISOU 45 C LEU A 8 5881 5455 4222 1230 -1021 1190 C \nATOM 46 O LEU A 8 -20.089 16.189 -0.507 1.00 38.06 O \nANISOU 46 O LEU A 8 5537 5007 3917 1341 -1053 1100 O \nATOM 47 CB LEU A 8 -19.213 14.798 -2.996 1.00 36.93 C \nANISOU 47 CB LEU A 8 5377 5157 3497 916 -1036 1259 C \nATOM 48 CG LEU A 8 -19.092 14.109 -4.341 1.00 37.26 C \nANISOU 48 CG LEU A 8 5434 5289 3434 687 -1038 1325 C \nATOM 49 CD1 LEU A 8 -18.893 15.141 -5.413 1.00 45.85 C \nANISOU 49 CD1 LEU A 8 6534 6317 4569 652 -1157 1423 C \nATOM 50 CD2 LEU A 8 -17.929 13.203 -4.317 1.00 39.23 C \nANISOU 50 CD2 LEU A 8 5727 5632 3547 625 -942 1198 C \nATOM 51 N LYS A 9 -21.911 14.885 -0.844 1.00 46.01 N \nANISOU 51 N LYS A 9 6540 6091 4850 1295 -930 1153 N \nATOM 52 CA LYS A 9 -22.339 14.797 0.551 1.00 46.82 C \nANISOU 52 CA LYS A 9 6696 6097 4997 1503 -847 997 C \nATOM 53 C LYS A 9 -22.505 13.305 0.919 1.00 43.46 C \nANISOU 53 C LYS A 9 6352 5770 4392 1543 -680 866 C \nATOM 54 O LYS A 9 -22.677 12.454 0.041 1.00 39.63 O \nANISOU 54 O LYS A 9 5852 5402 3802 1398 -639 924 O \nATOM 55 CB LYS A 9 -23.656 15.569 0.724 1.00 50.84 C \nANISOU 55 CB LYS A 9 7131 6484 5702 1544 -899 1089 C \nATOM 56 CG LYS A 9 -24.081 15.851 2.157 1.00 55.05 C \nANISOU 56 CG LYS A 9 7691 6885 6340 1729 -838 940 C \nATOM 57 CD LYS A 9 -23.019 16.631 2.937 0.00 59.16 C \nANISOU 57 CD LYS A 9 8232 7322 6926 1811 -874 825 C \nATOM 58 CE LYS A 9 -23.459 16.904 4.381 1.00 63.06 C \nANISOU 58 CE LYS A 9 8744 7694 7521 1954 -801 669 C \nATOM 59 NZ LYS A 9 -22.392 17.552 5.215 1.00 64.40 N \nANISOU 59 NZ LYS A 9 8938 7796 7736 2019 -819 536 N \nATOM 60 N GLY A 10 -22.436 12.987 2.207 1.00 45.10 N \nANISOU 60 N GLY A 10 6639 5922 4573 1727 -581 684 N \nATOM 61 CA GLY A 10 -22.614 11.617 2.668 1.00 45.65 C \nANISOU 61 CA GLY A 10 6785 6068 4491 1786 -418 551 C \nATOM 62 C GLY A 10 -23.213 11.547 4.063 1.00 51.07 C \nANISOU 62 C GLY A 10 7536 6660 5209 1989 -330 406 C \nATOM 63 O GLY A 10 -23.938 12.461 4.462 1.00 55.33 O \nANISOU 63 O GLY A 10 8026 7081 5917 2031 -387 446 O \nATOM 64 N ASP A 11 -22.921 10.465 4.793 1.00 52.72 N \nANISOU 64 N ASP A 11 7841 6917 5273 2091 -185 234 N \nATOM 65 CA ASP A 11 -23.405 10.272 6.171 1.00 54.76 C \nANISOU 65 CA ASP A 11 8184 7126 5496 2239 -89 86 C \nATOM 66 C ASP A 11 -22.258 10.410 7.170 1.00 55.66 C \nANISOU 66 C ASP A 11 8391 7250 5509 2288 -97 -58 C \nATOM 67 O ASP A 11 -22.473 10.458 8.387 1.00 57.22 O \nANISOU 67 O ASP A 11 8606 7422 5712 2277 -111 -86 O \nATOM 68 CB ASP A 11 -24.032 8.886 6.362 1.00 56.73 C \nANISOU 68 CB ASP A 11 8469 7445 5639 2256 54 36 C \nATOM 69 CG ASP A 11 -25.096 8.567 5.335 1.00 61.30 C \nANISOU 69 CG ASP A 11 8971 8051 6270 2198 65 174 C \nATOM 70 OD1 ASP A 11 -25.799 9.496 4.878 1.00 64.18 O \nANISOU 70 OD1 ASP A 11 9256 8363 6767 2125 -47 326 O \nATOM 71 OD2 ASP A 11 -25.232 7.374 4.988 1.00 61.22 O \nANISOU 71 OD2 ASP A 11 8924 8082 6255 2166 144 164 O \nATOM 72 N GLY A 12 -21.034 10.437 6.653 1.00 50.75 N \nANISOU 72 N GLY A 12 7773 6648 4861 2285 -121 -95 N \nATOM 73 CA GLY A 12 -19.869 10.630 7.488 1.00 42.63 C \nANISOU 73 CA GLY A 12 6741 5604 3850 2228 -185 -149 C \nATOM 74 C GLY A 12 -19.263 11.993 7.240 1.00 39.68 C \nANISOU 74 C GLY A 12 6372 5160 3544 2286 -290 -166 C \nATOM 75 O GLY A 12 -19.948 12.931 6.835 1.00 45.81 O \nANISOU 75 O GLY A 12 7043 5841 4522 2244 -372 -42 O \nATOM 76 N PRO A 13 -17.961 12.114 7.477 1.00 33.20 N \nANISOU 76 N PRO A 13 5600 4363 2650 2297 -329 -248 N \nATOM 77 CA PRO A 13 -17.254 13.388 7.301 1.00 34.44 C \nANISOU 77 CA PRO A 13 5686 4418 2983 2276 -452 -224 C \nATOM 78 C PRO A 13 -17.010 13.839 5.839 1.00 42.29 C \nANISOU 78 C PRO A 13 6589 5423 4057 2164 -557 -42 C \nATOM 79 O PRO A 13 -16.938 15.046 5.606 1.00 45.03 O \nANISOU 79 O PRO A 13 6853 5680 4575 2121 -684 49 O \nATOM 80 CB PRO A 13 -15.914 13.142 7.993 1.00 36.62 C \nANISOU 80 CB PRO A 13 6044 4754 3118 2297 -465 -348 C \nATOM 81 CG PRO A 13 -15.732 11.609 7.979 1.00 37.55 C \nANISOU 81 CG PRO A 13 6075 4927 3266 2179 -385 -265 C \nATOM 82 CD PRO A 13 -17.115 11.042 8.044 1.00 33.22 C \nANISOU 82 CD PRO A 13 5521 4392 2710 2172 -315 -214 C \nATOM 83 N VAL A 14 -16.878 12.929 4.877 1.00 41.82 N \nANISOU 83 N VAL A 14 6520 5487 3881 2053 -512 26 N \nATOM 84 CA VAL A 14 -16.340 13.376 3.588 1.00 46.35 C \nANISOU 84 CA VAL A 14 7013 6120 4476 1859 -621 190 C \nATOM 85 C VAL A 14 -17.324 14.201 2.790 1.00 48.37 C \nANISOU 85 C VAL A 14 7170 6340 4868 1763 -731 400 C \nATOM 86 O VAL A 14 -18.479 13.822 2.613 1.00 49.54 O \nANISOU 86 O VAL A 14 7296 6502 5026 1746 -687 465 O \nATOM 87 CB VAL A 14 -15.662 12.256 2.699 1.00 36.66 C \nANISOU 87 CB VAL A 14 5768 5040 3123 1675 -539 197 C \nATOM 88 CG1 VAL A 14 -15.176 11.073 3.546 1.00 36.70 C \nANISOU 88 CG1 VAL A 14 5818 5048 3080 1757 -385 8 C \nATOM 89 CG2 VAL A 14 -16.566 11.809 1.602 1.00 35.78 C \nANISOU 89 CG2 VAL A 14 5584 5010 3001 1498 -529 354 C \nATOM 90 N GLN A 15 -16.844 15.346 2.324 1.00 50.27 N \nANISOU 90 N GLN A 15 7347 6526 5227 1703 -874 502 N \nATOM 91 CA GLN A 15 -17.651 16.264 1.543 1.00 51.82 C \nANISOU 91 CA GLN A 15 7437 6673 5579 1609 -990 704 C \nATOM 92 C GLN A 15 -16.717 17.039 0.629 1.00 50.88 C \nANISOU 92 C GLN A 15 7264 6573 5496 1478 -1118 818 C \nATOM 93 O GLN A 15 -15.540 17.210 0.948 1.00 50.02 O \nANISOU 93 O GLN A 15 7193 6457 5357 1514 -1137 719 O \nATOM 94 CB GLN A 15 -18.390 17.211 2.480 1.00 54.53 C \nANISOU 94 CB GLN A 15 7746 6845 6128 1741 -1022 672 C \nATOM 95 CG GLN A 15 -17.660 17.417 3.795 1.00 60.53 C \nANISOU 95 CG GLN A 15 8569 7520 6910 1896 -982 462 C \nATOM 96 CD GLN A 15 -17.980 18.749 4.467 1.00 67.15 C \nANISOU 96 CD GLN A 15 9335 8191 7989 1949 -1049 456 C \nATOM 97 OE1 GLN A 15 -18.179 19.769 3.796 1.00 66.76 O \nANISOU 97 OE1 GLN A 15 9187 8086 8093 1868 -1167 613 O \nATOM 98 NE2 GLN A 15 -18.013 18.747 5.805 1.00 68.15 N \nANISOU 98 NE2 GLN A 15 9505 8248 8139 2065 -965 276 N \nATOM 99 N GLY A 16 -17.237 17.510 -0.499 1.00 40.53 N \nANISOU 99 N GLY A 16 5107 5203 5090 -1166 294 1043 N \nATOM 100 CA GLY A 16 -16.432 18.269 -1.433 1.00 40.73 C \nANISOU 100 CA GLY A 16 5177 5194 5104 -1192 363 1068 C \nATOM 101 C GLY A 16 -17.177 18.680 -2.684 1.00 42.99 C \nANISOU 101 C GLY A 16 5500 5491 5345 -1200 361 1140 C \nATOM 102 O GLY A 16 -18.160 18.038 -3.054 1.00 48.02 O \nANISOU 102 O GLY A 16 6120 6179 5947 -1197 296 1161 O \nATOM 103 N ILE A 17 -16.717 19.756 -3.325 1.00 38.88 N \nANISOU 103 N ILE A 17 5028 4922 4824 -1210 433 1179 N \nATOM 104 CA ILE A 17 -17.302 20.227 -4.577 1.00 37.82 C \nANISOU 104 CA ILE A 17 4938 4792 4641 -1215 441 1252 C \nATOM 105 C ILE A 17 -16.406 19.788 -5.720 1.00 33.02 C \nANISOU 105 C ILE A 17 4353 4205 3990 -1248 470 1249 C \nATOM 106 O ILE A 17 -15.183 19.945 -5.662 1.00 32.10 O \nANISOU 106 O ILE A 17 4242 4059 3897 -1263 527 1218 O \nATOM 107 CB ILE A 17 -17.416 21.795 -4.653 1.00 39.87 C \nANISOU 107 CB ILE A 17 5248 4978 4921 -1200 511 1308 C \nATOM 108 CG1 ILE A 17 -18.340 22.370 -3.579 1.00 42.63 C \nANISOU 108 CG1 ILE A 17 5583 5301 5312 -1168 489 1317 C \nATOM 109 CG2 ILE A 17 -17.929 22.233 -6.017 1.00 36.88 C \nANISOU 109 CG2 ILE A 17 4924 4606 4485 -1201 524 1386 C \nATOM 110 CD1 ILE A 17 -17.761 22.384 -2.192 1.00 41.71 C \nANISOU 110 CD1 ILE A 17 5433 5157 5257 -1161 503 1251 C \nATOM 111 N ILE A 18 -17.000 19.260 -6.775 1.00 28.70 N \nANISOU 111 N ILE A 18 3818 3708 3380 -1260 431 1283 N \nATOM 112 CA ILE A 18 -16.210 18.928 -7.948 1.00 31.56 C \nANISOU 112 CA ILE A 18 4209 4088 3694 -1292 463 1287 C \nATOM 113 C ILE A 18 -16.768 19.605 -9.170 1.00 35.70 C \nANISOU 113 C ILE A 18 4791 4609 4164 -1289 483 1370 C \nATOM 114 O ILE A 18 -17.909 19.367 -9.574 1.00 36.97 O \nANISOU 114 O ILE A 18 4951 4810 4285 -1280 426 1409 O \nATOM 115 CB ILE A 18 -16.137 17.411 -8.229 1.00 31.79 C \nANISOU 115 CB ILE A 18 4204 4189 3685 -1317 402 1239 C \nATOM 116 CG1 ILE A 18 -15.632 16.644 -7.009 1.00 34.42 C \nANISOU 116 CG1 ILE A 18 4484 4529 4064 -1314 378 1159 C \nATOM 117 CG2 ILE A 18 -15.258 17.141 -9.453 1.00 28.99 C \nANISOU 117 CG2 ILE A 18 3885 3849 3282 -1351 442 1242 C \nATOM 118 CD1 ILE A 18 -14.165 16.876 -6.713 1.00 39.52 C \nANISOU 118 CD1 ILE A 18 5134 5135 4747 -1326 444 1117 C \nATOM 119 N ASN A 19 -15.944 20.445 -9.770 1.00 37.60 N \nANISOU 119 N ASN A 19 5080 4803 4404 -1294 566 1399 N \nATOM 120 CA ASN A 19 -16.335 21.151 -10.971 1.00 41.78 C \nANISOU 120 CA ASN A 19 5673 5324 4877 -1286 598 1480 C \nATOM 121 C ASN A 19 -15.873 20.374 -12.191 1.00 41.18 C \nANISOU 121 C ASN A 19 5616 5297 4734 -1317 596 1481 C \nATOM 122 O ASN A 19 -14.906 19.616 -12.116 1.00 42.43 O \nANISOU 122 O ASN A 19 5748 5471 4901 -1346 602 1420 O \nATOM 123 CB ASN A 19 -15.730 22.544 -10.950 1.00 44.77 C \nANISOU 123 CB ASN A 19 6097 5620 5293 -1270 695 1517 C \nATOM 124 CG ASN A 19 -15.758 23.165 -9.560 1.00 46.01 C \nANISOU 124 CG ASN A 19 6227 5724 5530 -1251 708 1488 C \nATOM 125 OD1 ASN A 19 -16.726 23.826 -9.184 1.00 54.84 O \nANISOU 125 OD1 ASN A 19 7360 6821 6657 -1223 695 1524 O \nATOM 126 ND2 ASN A 19 -14.699 22.958 -8.796 1.00 40.93 N \nANISOU 126 ND2 ASN A 19 5546 5061 4943 -1264 733 1424 N \nATOM 127 N PHE A 20 -16.580 20.544 -13.303 1.00 36.73 N \nANISOU 127 N PHE A 20 5099 4758 4099 -1310 586 1549 N \nATOM 128 CA PHE A 20 -16.216 19.917 -14.568 1.00 35.39 C \nANISOU 128 CA PHE A 20 4959 4635 3855 -1338 590 1558 C \nATOM 129 C PHE A 20 -16.221 20.980 -15.651 1.00 39.16 C \nANISOU 129 C PHE A 20 5515 5080 4285 -1318 655 1645 C \nATOM 130 O PHE A 20 -17.212 21.673 -15.851 1.00 39.86 O \nANISOU 130 O PHE A 20 5636 5158 4349 -1284 644 1711 O \nATOM 131 CB PHE A 20 -17.254 18.866 -14.975 1.00 39.45 C \nANISOU 131 CB PHE A 20 5450 5228 4309 -1348 497 1558 C \nATOM 132 CG PHE A 20 -17.448 17.746 -13.980 1.00 38.92 C \nANISOU 132 CG PHE A 20 5307 5200 4282 -1363 426 1481 C \nATOM 133 CD1 PHE A 20 -17.119 16.440 -14.322 1.00 35.85 C \nANISOU 133 CD1 PHE A 20 4893 4870 3861 -1401 390 1426 C \nATOM 134 CD2 PHE A 20 -18.006 17.985 -12.724 1.00 43.98 C \nANISOU 134 CD2 PHE A 20 5904 5818 4986 -1338 396 1465 C \nATOM 135 CE1 PHE A 20 -17.303 15.401 -13.424 1.00 37.25 C \nANISOU 135 CE1 PHE A 20 5004 5080 4070 -1410 329 1358 C \nATOM 136 CE2 PHE A 20 -18.213 16.931 -11.813 1.00 43.25 C \nANISOU 136 CE2 PHE A 20 5744 5763 4926 -1346 331 1398 C \nATOM 137 CZ PHE A 20 -17.854 15.643 -12.163 1.00 39.60 C \nANISOU 137 CZ PHE A 20 5259 5356 4431 -1381 299 1345 C \nATOM 138 N GLU A 21 -15.131 21.118 -16.380 1.00 45.10 N \nANISOU 138 N GLU A 21 6299 5815 5021 -1335 724 1649 N \nATOM 139 CA GLU A 21 -15.157 21.992 -17.539 1.00 47.23 C \nANISOU 139 CA GLU A 21 6646 6064 5233 -1313 783 1735 C \nATOM 140 C GLU A 21 -14.984 21.133 -18.784 1.00 45.95 C \nANISOU 140 C GLU A 21 6508 5966 4983 -1340 766 1739 C \nATOM 141 O GLU A 21 -14.359 20.086 -18.708 1.00 47.52 O \nANISOU 141 O GLU A 21 6668 6202 5186 -1381 744 1669 O \nATOM 142 CB GLU A 21 -14.055 23.049 -17.418 1.00 49.65 C \nANISOU 142 CB GLU A 21 6975 6294 5597 -1304 888 1751 C \nATOM 143 CG GLU A 21 -14.124 24.161 -18.455 0.00 54.74 C \nANISOU 143 CG GLU A 21 7700 6903 6196 -1271 961 1849 C \nATOM 144 CD GLU A 21 -13.839 25.532 -17.861 1.00 58.87 C \nANISOU 144 CD GLU A 21 8238 7336 6792 -1240 1041 1883 C \nATOM 145 OE1 GLU A 21 -12.646 25.903 -17.739 1.00 60.14 O \nANISOU 145 OE1 GLU A 21 8382 7458 7010 -1251 1112 1872 O \nATOM 146 OE2 GLU A 21 -14.815 26.236 -17.514 1.00 59.36 O \nANISOU 146 OE2 GLU A 21 8329 7370 6857 -1206 1031 1920 O \nATOM 147 N GLN A 22 -15.559 21.552 -19.911 1.00 44.29 N \nANISOU 147 N GLN A 22 6366 5772 4689 -1317 775 1818 N \nATOM 148 CA GLN A 22 -15.287 20.913 -21.200 1.00 45.38 C \nANISOU 148 CA GLN A 22 6539 5964 4737 -1339 776 1830 C \nATOM 149 C GLN A 22 -15.286 21.950 -22.333 1.00 55.45 C \nANISOU 149 C GLN A 22 7903 7214 5950 -1302 844 1927 C \nATOM 150 O GLN A 22 -16.325 22.226 -22.931 1.00 57.93 O \nANISOU 150 O GLN A 22 8263 7553 6194 -1270 812 1992 O \nATOM 151 CB GLN A 22 -16.306 19.812 -21.495 1.00 40.71 C \nANISOU 151 CB GLN A 22 5928 5457 4082 -1354 674 1814 C \nATOM 152 CG GLN A 22 -15.989 18.940 -22.720 1.00 40.31 C \nANISOU 152 CG GLN A 22 5905 5468 3941 -1386 667 1807 C \nATOM 153 CD GLN A 22 -17.123 17.983 -23.088 1.00 42.43 C \nANISOU 153 CD GLN A 22 6159 5820 4142 -1396 569 1803 C \nATOM 154 OE1 GLN A 22 -18.293 18.238 -22.787 1.00 45.51 O \nANISOU 154 OE1 GLN A 22 6541 6222 4529 -1365 513 1839 O \nATOM 155 NE2 GLN A 22 -16.780 16.880 -23.742 1.00 39.46 N \nANISOU 155 NE2 GLN A 22 5778 5500 3713 -1439 549 1760 N \nATOM 156 N LYS A 23 -14.110 22.512 -22.622 1.00 60.08 N \nANISOU 156 N LYS A 23 8511 7754 6561 -1306 937 1939 N \nATOM 157 CA LYS A 23 -13.953 23.603 -23.593 1.00 63.29 C \nANISOU 157 CA LYS A 23 8997 8127 6924 -1267 1017 2034 C \nATOM 158 C LYS A 23 -14.557 23.297 -24.967 1.00 69.39 C \nANISOU 158 C LYS A 23 9835 8962 7569 -1254 991 2089 C \nATOM 159 O LYS A 23 -15.532 23.936 -25.391 1.00 67.59 O \nANISOU 159 O LYS A 23 9663 8733 7285 -1207 979 2163 O \nATOM 160 CB LYS A 23 -12.479 23.986 -23.730 1.00 58.39 C \nANISOU 160 CB LYS A 23 8370 7464 6354 -1283 1111 2029 C \nATOM 161 N GLU A 24 -13.967 22.329 -25.664 1.00 73.73 N \nANISOU 161 N GLU A 24 10380 9565 8069 -1295 981 2051 N \nATOM 162 CA GLU A 24 -14.530 21.853 -26.920 1.00 76.43 C \nANISOU 162 CA GLU A 24 10777 9976 8287 -1290 946 2089 C \nATOM 163 C GLU A 24 -15.832 21.120 -26.616 1.00 76.58 C \nANISOU 163 C GLU A 24 10767 10053 8275 -1292 833 2068 C \nATOM 164 O GLU A 24 -16.401 21.293 -25.534 1.00 78.48 O \nANISOU 164 O GLU A 24 10963 10272 8586 -1283 795 2049 O \nATOM 165 CB GLU A 24 -13.547 20.942 -27.643 1.00 77.73 C \nANISOU 165 CB GLU A 24 10938 10180 8414 -1340 964 2043 C \nATOM 166 N SER A 25 -16.308 20.305 -27.555 1.00 75.25 N \nANISOU 166 N SER A 25 10622 9963 8005 -1304 779 2071 N \nATOM 167 CA SER A 25 -17.599 19.644 -27.380 1.00 75.40 C \nANISOU 167 CA SER A 25 10613 10044 7991 -1303 670 2061 C \nATOM 168 C SER A 25 -17.526 18.115 -27.386 1.00 76.67 C \nANISOU 168 C SER A 25 10719 10276 8137 -1363 605 1976 C \nATOM 169 O SER A 25 -18.244 17.449 -26.630 1.00 75.03 O \nANISOU 169 O SER A 25 10448 10098 7964 -1378 526 1932 O \nATOM 170 CB SER A 25 -18.607 20.136 -28.422 1.00 75.55 C \nANISOU 170 CB SER A 25 10708 10099 7899 -1251 644 2153 C \nATOM 171 OG SER A 25 -18.137 19.898 -29.738 0.00 76.82 O \nANISOU 171 OG SER A 25 10930 10300 7957 -1263 673 2178 O \nATOM 172 N ASN A 26 -16.666 17.557 -28.231 1.00 78.54 N \nANISOU 172 N ASN A 26 10981 10537 8323 -1397 641 1952 N \nATOM 173 CA ASN A 26 -16.537 16.106 -28.305 1.00 80.28 C \nANISOU 173 CA ASN A 26 11157 10820 8526 -1456 589 1869 C \nATOM 174 C ASN A 26 -15.243 15.567 -27.679 1.00 79.00 C \nANISOU 174 C ASN A 26 10945 10626 8446 -1506 632 1782 C \nATOM 175 O ASN A 26 -14.833 14.438 -27.962 1.00 80.18 O \nANISOU 175 O ASN A 26 11075 10818 8573 -1556 614 1717 O \nATOM 176 CB ASN A 26 -16.665 15.631 -29.760 1.00 81.92 C \nANISOU 176 CB ASN A 26 11426 11104 8595 -1483 570 1898 C \nATOM 177 CG ASN A 26 -15.571 16.183 -30.657 1.00 82.49 C \nANISOU 177 CG ASN A 26 11567 11141 8637 -1466 674 1930 C \nATOM 178 OD1 ASN A 26 -15.097 17.302 -30.463 0.00 83.13 O \nANISOU 178 OD1 ASN A 26 11671 11150 8765 -1424 751 1976 O \nATOM 179 ND2 ASN A 26 -15.165 15.396 -31.647 0.00 83.38 N \nANISOU 179 ND2 ASN A 26 11709 11308 8665 -1510 675 1908 N \nATOM 180 N GLY A 27 -14.605 16.364 -26.825 1.00 73.46 N \nANISOU 180 N GLY A 27 10223 9849 7839 -1492 687 1780 N \nATOM 181 CA GLY A 27 -13.273 16.023 -26.362 1.00 67.53 C \nANISOU 181 CA GLY A 27 9437 9065 7159 -1532 736 1709 C \nATOM 182 C GLY A 27 -13.072 15.749 -24.880 1.00 62.18 C \nANISOU 182 C GLY A 27 8678 8357 6592 -1545 711 1637 C \nATOM 183 O GLY A 27 -13.750 14.908 -24.273 1.00 61.43 O \nANISOU 183 O GLY A 27 8529 8300 6511 -1561 633 1589 O \nATOM 184 N PRO A 28 -12.103 16.453 -24.293 1.00 57.82 N \nANISOU 184 N PRO A 28 8114 7737 6119 -1539 778 1628 N \nATOM 185 CA PRO A 28 -11.608 16.215 -22.941 1.00 52.47 C \nANISOU 185 CA PRO A 28 7365 7027 5545 -1553 769 1554 C \nATOM 186 C PRO A 28 -12.251 17.088 -21.869 1.00 49.10 C \nANISOU 186 C PRO A 28 6915 6556 5187 -1512 757 1579 C \nATOM 187 O PRO A 28 -12.477 18.287 -22.069 1.00 50.44 O \nANISOU 187 O PRO A 28 7126 6682 5356 -1472 802 1655 O \nATOM 188 CB PRO A 28 -10.122 16.548 -23.067 1.00 54.72 C \nANISOU 188 CB PRO A 28 7657 7265 5867 -1569 853 1537 C \nATOM 189 CG PRO A 28 -10.079 17.625 -24.084 1.00 56.54 C \nANISOU 189 CG PRO A 28 7960 7473 6049 -1539 920 1632 C \nATOM 190 CD PRO A 28 -11.223 17.367 -25.045 1.00 59.08 C \nANISOU 190 CD PRO A 28 8330 7854 6265 -1526 873 1682 C \nATOM 191 N VAL A 29 -12.526 16.463 -20.725 1.00 32.08 N \nANISOU 191 N VAL A 29 4963 4434 2792 -113 365 1426 N \nATOM 192 CA VAL A 29 -13.147 17.133 -19.603 1.00 34.66 C \nANISOU 192 CA VAL A 29 5247 4718 3206 -105 375 1430 C \nATOM 193 C VAL A 29 -12.113 17.263 -18.478 1.00 31.75 C \nANISOU 193 C VAL A 29 4855 4331 2877 -125 406 1371 C \nATOM 194 O VAL A 29 -11.553 16.280 -18.009 1.00 32.60 O \nANISOU 194 O VAL A 29 4966 4448 2973 -134 391 1302 O \nATOM 195 CB VAL A 29 -14.420 16.344 -19.111 1.00 40.05 C \nANISOU 195 CB VAL A 29 5914 5388 3917 -83 325 1411 C \nATOM 196 CG1 VAL A 29 -14.924 16.849 -17.768 1.00 38.68 C \nANISOU 196 CG1 VAL A 29 5694 5172 3832 -77 336 1397 C \nATOM 197 CG2 VAL A 29 -15.522 16.387 -20.148 1.00 35.73 C \nANISOU 197 CG2 VAL A 29 5379 4860 3337 -62 296 1476 C \nATOM 198 N LYS A 30 -11.845 18.486 -18.066 1.00 31.25 N \nANISOU 198 N LYS A 30 4768 4244 2861 -130 453 1399 N \nATOM 199 CA LYS A 30 -11.012 18.691 -16.907 1.00 37.16 C \nANISOU 199 CA LYS A 30 5487 4977 3655 -142 482 1345 C \nATOM 200 C LYS A 30 -11.900 18.553 -15.673 1.00 35.94 C \nANISOU 200 C LYS A 30 5292 4793 3571 -121 463 1318 C \nATOM 201 O LYS A 30 -12.896 19.231 -15.529 1.00 35.88 O \nANISOU 201 O LYS A 30 5265 4759 3608 -103 465 1363 O \nATOM 202 CB LYS A 30 -10.318 20.049 -16.961 1.00 37.56 C \nANISOU 202 CB LYS A 30 5526 5014 3730 -156 545 1383 C \nATOM 203 CG LYS A 30 -9.278 20.138 -18.055 0.00 41.26 C \nANISOU 203 CG LYS A 30 6033 5516 4130 -182 571 1401 C \nATOM 204 CD LYS A 30 -8.324 21.292 -17.839 0.00 44.57 C \nANISOU 204 CD LYS A 30 6434 5922 4578 -202 639 1415 C \nATOM 205 CE LYS A 30 -7.001 20.985 -18.510 1.00 47.90 C \nANISOU 205 CE LYS A 30 6885 6383 4931 -236 660 1391 C \nATOM 206 NZ LYS A 30 -6.078 22.160 -18.581 1.00 52.51 N \nANISOU 206 NZ LYS A 30 7458 6960 5535 -259 732 1417 N \nATOM 207 N VAL A 31 -11.551 17.640 -14.793 1.00 36.15 N \nANISOU 207 N VAL A 31 5306 4824 3605 -121 445 1246 N \nATOM 208 CA VAL A 31 -12.313 17.492 -13.579 1.00 37.99 C \nANISOU 208 CA VAL A 31 5501 5031 3901 -100 431 1220 C \nATOM 209 C VAL A 31 -11.467 18.030 -12.447 1.00 36.04 C \nANISOU 209 C VAL A 31 5220 4774 3698 -101 471 1181 C \nATOM 210 O VAL A 31 -10.323 17.615 -12.286 1.00 38.38 O \nANISOU 210 O VAL A 31 5520 5094 3968 -115 481 1135 O \nATOM 211 CB VAL A 31 -12.636 16.008 -13.327 1.00 36.75 C \nANISOU 211 CB VAL A 31 5352 4887 3725 -94 382 1170 C \nATOM 212 CG1 VAL A 31 -13.406 15.842 -12.034 1.00 20.37 C \nANISOU 212 CG1 VAL A 31 3238 2787 1713 -72 372 1143 C \nATOM 213 CG2 VAL A 31 -13.393 15.426 -14.520 1.00 30.98 C \nANISOU 213 CG2 VAL A 31 4659 4169 2944 -92 345 1204 C \nATOM 214 N TRP A 32 -11.991 18.958 -11.659 1.00 34.74 N \nANISOU 214 N TRP A 32 5021 4577 3601 -86 496 1198 N \nATOM 215 CA TRP A 32 -11.179 19.437 -10.543 1.00 33.99 C \nANISOU 215 CA TRP A 32 4894 4474 3547 -83 535 1156 C \nATOM 216 C TRP A 32 -11.977 19.903 -9.345 1.00 30.11 C \nANISOU 216 C TRP A 32 4361 3950 3129 -57 544 1149 C \nATOM 217 O TRP A 32 -13.129 20.306 -9.475 1.00 29.99 O \nANISOU 217 O TRP A 32 4338 3912 3146 -45 535 1193 O \nATOM 218 CB TRP A 32 -10.263 20.567 -11.000 1.00 37.05 C \nANISOU 218 CB TRP A 32 5285 4859 3934 -103 591 1185 C \nATOM 219 CG TRP A 32 -10.910 21.913 -10.886 1.00 42.65 C \nANISOU 219 CG TRP A 32 5972 5527 4707 -92 629 1240 C \nATOM 220 CD1 TRP A 32 -10.878 22.752 -9.805 1.00 43.57 C \nANISOU 220 CD1 TRP A 32 6049 5612 4893 -80 670 1226 C \nATOM 221 CD2 TRP A 32 -11.685 22.580 -11.888 1.00 41.37 C \nANISOU 221 CD2 TRP A 32 5824 5350 4546 -91 632 1320 C \nATOM 222 NE1 TRP A 32 -11.577 23.896 -10.078 1.00 43.65 N \nANISOU 222 NE1 TRP A 32 6047 5586 4953 -72 700 1291 N \nATOM 223 CE2 TRP A 32 -12.082 23.817 -11.345 1.00 40.23 C \nANISOU 223 CE2 TRP A 32 5644 5162 4479 -78 677 1352 C \nATOM 224 CE3 TRP A 32 -12.075 22.250 -13.185 1.00 43.30 C \nANISOU 224 CE3 TRP A 32 6105 5613 4733 -97 603 1369 C \nATOM 225 CZ2 TRP A 32 -12.859 24.726 -12.059 1.00 39.61 C \nANISOU 225 CZ2 TRP A 32 5565 5060 4427 -69 692 1434 C \nATOM 226 CZ3 TRP A 32 -12.849 23.157 -13.894 1.00 45.11 C \nANISOU 226 CZ3 TRP A 32 6335 5822 4982 -87 617 1451 C \nATOM 227 CH2 TRP A 32 -13.227 24.382 -13.331 1.00 42.69 C \nANISOU 227 CH2 TRP A 32 5991 5473 4757 -73 662 1484 C \nATOM 228 N GLY A 33 -11.342 19.876 -8.179 1.00 26.94 N \nANISOU 228 N GLY A 33 3934 3549 2755 -47 564 1095 N \nATOM 229 CA GLY A 33 -11.993 20.343 -6.986 1.00 26.53 C \nANISOU 229 CA GLY A 33 3843 3467 2770 -22 578 1084 C \nATOM 230 C GLY A 33 -11.416 19.703 -5.755 1.00 36.22 C \nANISOU 230 C GLY A 33 5051 4707 4003 -5 577 1014 C \nATOM 231 O GLY A 33 -10.359 19.081 -5.807 1.00 44.20 O \nANISOU 231 O GLY A 33 6075 5747 4971 -14 574 975 O \nATOM 232 N SER A 34 -12.133 19.837 -4.648 1.00 34.27 N \nANISOU 232 N SER A 34 4773 4439 3808 20 579 1000 N \nATOM 233 CA SER A 34 -11.607 19.446 -3.356 1.00 37.77 C \nANISOU 233 CA SER A 34 5197 4892 4264 42 586 939 C \nATOM 234 C SER A 34 -12.598 18.646 -2.500 1.00 39.38 C \nANISOU 234 C SER A 34 5383 5091 4488 71 554 921 C \nATOM 235 O SER A 34 -13.773 18.999 -2.411 1.00 42.13 O \nANISOU 235 O SER A 34 5717 5416 4875 78 548 952 O \nATOM 236 CB SER A 34 -11.156 20.687 -2.600 1.00 35.02 C \nANISOU 236 CB SER A 34 4822 4521 3962 44 643 932 C \nATOM 237 OG SER A 34 -11.093 20.413 -1.220 1.00 36.80 O \nANISOU 237 OG SER A 34 5024 4748 4211 72 646 884 O \nATOM 238 N ILE A 35 -12.096 17.587 -1.865 1.00 33.56 N \nANISOU 238 N ILE A 35 4646 4376 3729 89 537 871 N \nATOM 239 CA ILE A 35 -12.881 16.713 -1.014 1.00 31.40 C \nANISOU 239 CA ILE A 35 4358 4101 3472 118 512 851 C \nATOM 240 C ILE A 35 -12.180 16.498 0.326 1.00 32.53 C \nANISOU 240 C ILE A 35 4482 4254 3624 149 529 800 C \nATOM 241 O ILE A 35 -10.979 16.226 0.377 1.00 41.69 O \nANISOU 241 O ILE A 35 5651 5437 4753 148 537 768 O \nATOM 242 CB ILE A 35 -13.012 15.340 -1.655 1.00 32.04 C \nANISOU 242 CB ILE A 35 4464 4201 3510 115 469 845 C \nATOM 243 CG1 ILE A 35 -13.672 15.436 -3.035 1.00 36.44 C \nANISOU 243 CG1 ILE A 35 5045 4752 4047 84 446 894 C \nATOM 244 CG2 ILE A 35 -13.724 14.400 -0.726 1.00 18.54 C \nANISOU 244 CG2 ILE A 35 2738 2487 1818 146 451 822 C \nATOM 245 CD1 ILE A 35 -13.461 14.183 -3.906 1.00 16.05 C \nANISOU 245 CD1 ILE A 35 2494 2192 1411 71 409 886 C \nATOM 246 N LYS A 36 -12.938 16.585 1.409 1.00 28.98 N \nANISOU 246 N LYS A 36 4006 3790 3216 176 534 793 N \nATOM 247 CA LYS A 36 -12.373 16.576 2.757 1.00 29.63 C \nANISOU 247 CA LYS A 36 4068 3879 3310 207 554 752 C \nATOM 248 C LYS A 36 -12.743 15.304 3.458 1.00 34.29 C \nANISOU 248 C LYS A 36 4654 4480 3895 242 529 729 C \nATOM 249 O LYS A 36 -13.456 14.475 2.888 1.00 34.89 O \nANISOU 249 O LYS A 36 4741 4554 3960 239 499 744 O \nATOM 250 CB LYS A 36 -12.885 17.771 3.562 1.00 31.13 C \nANISOU 250 CB LYS A 36 4231 4044 3554 212 587 761 C \nATOM 251 N GLY A 37 -12.247 15.148 4.688 1.00 34.28 N \nANISOU 251 N GLY A 37 4638 4490 3899 276 541 695 N \nATOM 252 CA GLY A 37 -12.683 14.079 5.578 1.00 33.32 C \nANISOU 252 CA GLY A 37 4505 4374 3780 318 526 679 C \nATOM 253 C GLY A 37 -12.227 12.664 5.258 1.00 35.92 C \nANISOU 253 C GLY A 37 4854 4722 4073 334 501 662 C \nATOM 254 O GLY A 37 -12.568 11.729 5.970 1.00 40.89 O \nANISOU 254 O GLY A 37 5476 5354 4706 372 494 651 O \nATOM 255 N LEU A 38 -11.467 12.499 4.184 1.00 34.54 N \nANISOU 255 N LEU A 38 4703 4560 3862 306 492 661 N \nATOM 256 CA LEU A 38 -11.023 11.184 3.750 1.00 31.56 C \nANISOU 256 CA LEU A 38 4344 4197 3451 317 469 647 C \nATOM 257 C LEU A 38 -9.804 10.685 4.527 1.00 36.71 C \nANISOU 257 C LEU A 38 4991 4875 4082 354 475 610 C \nATOM 258 O LEU A 38 -9.069 11.469 5.130 1.00 41.35 O \nANISOU 258 O LEU A 38 5565 5475 4670 356 495 595 O \nATOM 259 CB LEU A 38 -10.654 11.242 2.273 1.00 26.67 C \nANISOU 259 CB LEU A 38 3752 3584 2798 271 457 662 C \nATOM 260 CG LEU A 38 -11.728 11.537 1.231 1.00 25.78 C \nANISOU 260 CG LEU A 38 3651 3454 2691 233 441 703 C \nATOM 261 CD1 LEU A 38 -11.071 12.149 -0.012 1.00 31.60 C \nANISOU 261 CD1 LEU A 38 4410 4201 3397 190 443 720 C \nATOM 262 CD2 LEU A 38 -12.501 10.281 0.860 1.00 21.37 C \nANISOU 262 CD2 LEU A 38 3105 2890 2123 237 411 709 C \nATOM 263 N THR A 39 -9.567 9.378 4.487 1.00 32.44 N \nANISOU 263 N THR A 39 4460 4343 3522 381 459 597 N \nATOM 264 CA THR A 39 -8.285 8.855 4.941 1.00 29.66 C \nANISOU 264 CA THR A 39 4106 4020 3143 412 460 567 C \nATOM 265 C THR A 39 -7.210 9.056 3.875 1.00 38.08 C \nANISOU 265 C THR A 39 5191 5105 4171 372 457 558 C \nATOM 266 O THR A 39 -7.479 8.974 2.645 1.00 37.44 O \nANISOU 266 O THR A 39 5133 5017 4076 332 445 576 O \nATOM 267 CB THR A 39 -8.348 7.366 5.233 1.00 26.73 C \nANISOU 267 CB THR A 39 3740 3650 2765 458 447 558 C \nATOM 268 OG1 THR A 39 -8.927 6.719 4.095 1.00 30.66 O \nANISOU 268 OG1 THR A 39 4262 4133 3253 428 430 573 O \nATOM 269 CG2 THR A 39 -9.173 7.074 6.506 1.00 24.93 C \nANISOU 269 CG2 THR A 39 3491 3412 2569 508 457 562 C \nATOM 270 N GLU A 40 -5.992 9.305 4.355 1.00 36.48 N \nANISOU 270 N GLU A 40 4979 4932 3949 382 467 532 N \nATOM 271 CA GLU A 40 -4.850 9.493 3.483 1.00 34.57 C \nANISOU 271 CA GLU A 40 4753 4714 3669 346 470 517 C \nATOM 272 C GLU A 40 -4.737 8.323 2.521 1.00 33.55 C \nANISOU 272 C GLU A 40 4647 4586 3514 344 447 519 C \nATOM 273 O GLU A 40 -4.983 7.171 2.875 1.00 35.08 O \nANISOU 273 O GLU A 40 4841 4776 3712 387 433 515 O \nATOM 274 CB GLU A 40 -3.556 9.631 4.294 1.00 39.22 C \nANISOU 274 CB GLU A 40 5323 5342 4235 364 480 481 C \nATOM 275 CG GLU A 40 -2.522 10.553 3.658 1.00 42.00 C \nANISOU 275 CG GLU A 40 5682 5717 4558 308 501 464 C \nATOM 276 CD GLU A 40 -1.104 10.324 4.167 1.00 45.06 C \nANISOU 276 CD GLU A 40 6057 6154 4911 321 506 420 C \nATOM 277 OE1 GLU A 40 -0.937 9.853 5.316 1.00 44.32 O \nANISOU 277 OE1 GLU A 40 5940 6079 4820 374 497 405 O \nATOM 278 OE2 GLU A 40 -0.150 10.630 3.410 1.00 44.54 O \nANISOU 278 OE2 GLU A 40 6002 6110 4812 277 520 399 O \nATOM 279 N GLY A 41 -4.379 8.616 1.284 1.00 36.79 N \nANISOU 279 N GLY A 41 5078 5003 3897 293 446 526 N \nATOM 280 CA GLY A 41 -4.172 7.554 0.326 1.00 38.66 C \nANISOU 280 CA GLY A 41 5337 5248 4105 286 425 525 C \nATOM 281 C GLY A 41 -5.162 7.609 -0.804 1.00 41.40 C \nANISOU 281 C GLY A 41 5704 5576 4451 245 411 560 C \nATOM 282 O GLY A 41 -5.778 8.648 -1.066 1.00 43.16 O \nANISOU 282 O GLY A 41 5925 5784 4688 215 420 587 O \nATOM 283 N LEU A 42 -5.311 6.477 -1.479 1.00 42.40 N \nANISOU 283 N LEU A 42 5848 5704 4557 246 388 562 N \nATOM 284 CA LEU A 42 -6.074 6.418 -2.719 1.00 37.75 C \nANISOU 284 CA LEU A 42 5282 5109 3954 202 369 594 C \nATOM 285 C LEU A 42 -7.545 6.151 -2.458 1.00 34.44 C \nANISOU 285 C LEU A 42 4859 4659 3567 212 356 618 C \nATOM 286 O LEU A 42 -7.894 5.447 -1.500 1.00 32.40 O \nANISOU 286 O LEU A 42 4588 4387 3334 257 357 604 O \nATOM 287 CB LEU A 42 -5.514 5.322 -3.611 1.00 33.93 C \nANISOU 287 CB LEU A 42 4818 4645 3429 192 351 583 C \nATOM 288 CG LEU A 42 -4.149 5.545 -4.243 1.00 25.47 C \nANISOU 288 CG LEU A 42 3755 3607 2315 167 360 564 C \nATOM 289 CD1 LEU A 42 -3.757 4.275 -4.916 1.00 20.77 C \nANISOU 289 CD1 LEU A 42 3177 3028 1687 169 340 550 C \nATOM 290 CD2 LEU A 42 -4.205 6.662 -5.240 1.00 24.82 C \nANISOU 290 CD2 LEU A 42 3685 3532 2213 111 367 592 C \nATOM 291 N HIS A 43 -8.392 6.722 -3.313 1.00 28.85 N \nANISOU 291 N HIS A 43 4161 3943 2857 170 345 654 N \nATOM 292 CA HIS A 43 -9.840 6.548 -3.226 1.00 21.33 C \nANISOU 292 CA HIS A 43 3207 2965 1932 170 330 680 C \nATOM 293 C HIS A 43 -10.503 6.461 -4.590 1.00 24.54 C \nANISOU 293 C HIS A 43 3639 3373 2311 124 302 715 C \nATOM 294 O HIS A 43 -10.233 7.264 -5.479 1.00 31.84 O \nANISOU 294 O HIS A 43 4577 4309 3212 87 303 736 O \nATOM 295 CB HIS A 43 -10.469 7.647 -2.394 1.00 15.68 C \nANISOU 295 CB HIS A 43 2470 2230 1260 179 349 692 C \nATOM 296 CG HIS A 43 -10.157 7.528 -0.938 1.00 28.56 C \nANISOU 296 CG HIS A 43 4075 3856 2919 230 370 662 C \nATOM 297 ND1 HIS A 43 -11.027 6.958 -0.035 1.00 27.96 N \nANISOU 297 ND1 HIS A 43 3986 3761 2874 264 370 659 N \nATOM 298 CD2 HIS A 43 -9.060 7.887 -0.233 1.00 34.10 C \nANISOU 298 CD2 HIS A 43 4765 4573 3620 252 392 634 C \nATOM 299 CE1 HIS A 43 -10.483 6.983 1.167 1.00 30.31 C \nANISOU 299 CE1 HIS A 43 4265 4064 3189 308 391 633 C \nATOM 300 NE2 HIS A 43 -9.294 7.545 1.077 1.00 32.52 N \nANISOU 300 NE2 HIS A 43 4544 4363 3449 302 402 617 N \nATOM 301 N GLY A 44 -11.372 5.469 -4.742 1.00 21.79 N \nANISOU 301 N GLY A 44 3299 3015 1965 126 279 721 N \nATOM 302 CA GLY A 44 -12.056 5.253 -5.994 1.00 21.60 C \nANISOU 302 CA GLY A 44 3301 2995 1913 85 248 753 C \nATOM 303 C GLY A 44 -12.942 6.447 -6.272 1.00 24.75 C \nANISOU 303 C GLY A 44 3700 3377 2327 62 247 792 C \nATOM 304 O GLY A 44 -13.487 7.080 -5.342 1.00 16.25 O \nANISOU 304 O GLY A 44 2600 2279 1295 81 263 795 O \nATOM 305 N PHE A 45 -13.099 6.727 -7.566 1.00 23.45 N \nANISOU 305 N PHE A 45 3564 3221 2123 23 229 823 N \nATOM 306 CA PHE A 45 -13.747 7.913 -8.024 1.00 16.60 C \nANISOU 306 CA PHE A 45 2705 2339 1263 5 231 864 C \nATOM 307 C PHE A 45 -14.382 7.619 -9.393 1.00 31.26 C \nANISOU 307 C PHE A 45 4602 4198 3076 -24 199 897 C \nATOM 308 O PHE A 45 -13.685 7.472 -10.391 1.00 24.00 O \nANISOU 308 O PHE A 45 3712 3303 2106 -44 194 899 O \nATOM 309 CB PHE A 45 -12.674 8.977 -8.102 1.00 19.46 C \nANISOU 309 CB PHE A 45 3064 2714 1617 -1 263 864 C \nATOM 310 CG PHE A 45 -13.191 10.381 -8.229 1.00 27.00 C \nANISOU 310 CG PHE A 45 4015 3649 2594 -9 280 904 C \nATOM 311 CD1 PHE A 45 -13.744 11.021 -7.143 1.00 20.32 C \nANISOU 311 CD1 PHE A 45 3136 2780 1804 13 299 904 C \nATOM 312 CD2 PHE A 45 -13.100 11.064 -9.443 1.00 31.36 C \nANISOU 312 CD2 PHE A 45 4597 4209 3111 -35 282 944 C \nATOM 313 CE1 PHE A 45 -14.206 12.299 -7.245 1.00 22.29 C \nANISOU 313 CE1 PHE A 45 3379 3012 2079 8 317 942 C \nATOM 314 CE2 PHE A 45 -13.565 12.346 -9.556 1.00 26.64 C \nANISOU 314 CE2 PHE A 45 3994 3592 2537 -36 302 985 C \nATOM 315 CZ PHE A 45 -14.116 12.972 -8.454 1.00 28.50 C \nANISOU 315 CZ PHE A 45 4193 3803 2834 -16 319 985 C \nATOM 316 N HIS A 46 -15.715 7.509 -9.427 1.00 30.75 N \nANISOU 316 N HIS A 46 4543 4110 3030 -23 178 920 N \nATOM 317 CA HIS A 46 -16.400 7.160 -10.659 1.00 27.69 C \nANISOU 317 CA HIS A 46 4198 3723 2600 -40 148 947 C \nATOM 318 C HIS A 46 -17.730 7.857 -10.825 1.00 26.61 C \nANISOU 318 C HIS A 46 4064 3560 2486 -34 140 988 C \nATOM 319 O HIS A 46 -18.332 8.339 -9.870 1.00 19.83 O \nANISOU 319 O HIS A 46 3172 2680 1681 -20 152 991 O \nATOM 320 CB HIS A 46 -16.665 5.650 -10.754 1.00 30.10 C \nANISOU 320 CB HIS A 46 4514 4032 2888 -43 118 924 C \nATOM 321 CG HIS A 46 -15.627 4.802 -10.084 1.00 32.16 C \nANISOU 321 CG HIS A 46 4752 4314 3154 -34 128 881 C \nATOM 322 ND1 HIS A 46 -15.786 4.304 -8.810 1.00 26.76 N \nANISOU 322 ND1 HIS A 46 4033 3618 2518 -6 140 857 N \nATOM 323 CD2 HIS A 46 -14.415 4.373 -10.509 1.00 29.47 C \nANISOU 323 CD2 HIS A 46 4418 4005 2775 -42 133 859 C \nATOM 324 CE1 HIS A 46 -14.722 3.597 -8.480 1.00 24.18 C \nANISOU 324 CE1 HIS A 46 3694 3311 2183 10 152 822 C \nATOM 325 NE2 HIS A 46 -13.876 3.622 -9.493 1.00 24.50 N \nANISOU 325 NE2 HIS A 46 3756 3379 2172 -13 147 822 N \nATOM 326 N VAL A 47 -18.194 7.886 -12.068 1.00 28.11 N \nANISOU 326 N VAL A 47 4292 3755 2632 -40 121 1021 N \nATOM 327 CA VAL A 47 -19.573 8.221 -12.314 1.00 31.99 C \nANISOU 327 CA VAL A 47 4786 4229 3141 -29 107 1059 C \nATOM 328 C VAL A 47 -20.386 6.932 -12.350 1.00 30.76 C \nANISOU 328 C VAL A 47 4646 4063 2977 -26 74 1042 C \nATOM 329 O VAL A 47 -20.068 5.996 -13.071 1.00 20.52 O \nANISOU 329 O VAL A 47 3383 2783 1632 -33 55 1027 O \nATOM 330 CB VAL A 47 -19.752 8.992 -13.634 1.00 36.07 C \nANISOU 330 CB VAL A 47 5326 4762 3616 -26 105 1111 C \nATOM 331 CG1 VAL A 47 -21.210 9.423 -13.790 1.00 38.22 C \nANISOU 331 CG1 VAL A 47 5588 5020 3914 -11 90 1155 C \nATOM 332 CG2 VAL A 47 -18.809 10.187 -13.686 1.00 27.63 C \nANISOU 332 CG2 VAL A 47 4247 3702 2549 -33 140 1129 C \nATOM 333 N HIS A 48 -21.427 6.882 -11.536 1.00 39.42 N \nANISOU 333 N HIS A 48 5720 5133 4124 -17 70 1044 N \nATOM 334 CA HIS A 48 -22.392 5.790 -11.582 1.00 36.95 C \nANISOU 334 CA HIS A 48 5423 4806 3809 -13 41 1036 C \nATOM 335 C HIS A 48 -23.510 6.102 -12.569 1.00 40.25 C \nANISOU 335 C HIS A 48 5859 5226 4209 1 21 1080 C \nATOM 336 O HIS A 48 -23.581 7.210 -13.103 1.00 40.74 O \nANISOU 336 O HIS A 48 5913 5301 4267 6 30 1121 O \nATOM 337 CB HIS A 48 -22.899 5.505 -10.171 1.00 31.56 C \nANISOU 337 CB HIS A 48 4703 4097 3189 -9 49 1015 C \nATOM 338 CG HIS A 48 -21.892 4.766 -9.352 1.00 31.87 C \nANISOU 338 CG HIS A 48 4725 4148 3238 -14 61 973 C \nATOM 339 ND1 HIS A 48 -22.173 3.582 -8.697 1.00 29.57 N \nANISOU 339 ND1 HIS A 48 4424 3847 2964 -12 51 949 N \nATOM 340 CD2 HIS A 48 -20.567 4.985 -9.181 1.00 23.78 C \nANISOU 340 CD2 HIS A 48 3687 3147 2202 -15 81 953 C \nATOM 341 CE1 HIS A 48 -21.074 3.130 -8.125 1.00 22.29 C \nANISOU 341 CE1 HIS A 48 3479 2945 2044 -6 69 919 C \nATOM 342 NE2 HIS A 48 -20.089 3.968 -8.394 1.00 17.73 N \nANISOU 342 NE2 HIS A 48 2901 2388 1450 -8 86 919 N \nATOM 343 N GLU A 49 -24.372 5.126 -12.821 1.00 44.34 N \nANISOU 343 N GLU A 49 4876 5458 6511 -470 -815 1854 N \nATOM 344 CA GLU A 49 -25.316 5.226 -13.925 1.00 46.25 C \nANISOU 344 CA GLU A 49 5022 5736 6813 -525 -925 1941 C \nATOM 345 C GLU A 49 -26.483 6.172 -13.650 1.00 42.73 C \nANISOU 345 C GLU A 49 4542 5206 6487 -416 -957 1988 C \nATOM 346 O GLU A 49 -26.944 6.862 -14.566 1.00 37.20 O \nANISOU 346 O GLU A 49 3830 4507 5797 -451 -1072 2031 O \nATOM 347 CB GLU A 49 -25.837 3.836 -14.294 1.00 46.97 C \nANISOU 347 CB GLU A 49 4987 5905 6953 -583 -909 1984 C \nATOM 348 CG GLU A 49 -26.471 3.715 -15.677 1.00 46.54 C \nANISOU 348 CG GLU A 49 4859 5912 6912 -686 -1036 2054 C \nATOM 349 CD GLU A 49 -26.890 2.280 -15.982 1.00 53.85 C \nANISOU 349 CD GLU A 49 5670 6919 7872 -747 -1011 2088 C \nATOM 350 OE1 GLU A 49 -26.653 1.396 -15.123 1.00 56.92 O \nANISOU 350 OE1 GLU A 49 6033 7320 8274 -708 -894 2061 O \nATOM 351 OE2 GLU A 49 -27.458 2.028 -17.067 1.00 56.57 O \nANISOU 351 OE2 GLU A 49 5982 7303 8210 -820 -1089 2121 O \nATOM 352 N PHE A 50 -26.950 6.199 -12.401 1.00 38.57 N \nANISOU 352 N PHE A 50 4005 4602 6047 -284 -851 1970 N \nATOM 353 CA PHE A 50 -28.186 6.900 -12.066 1.00 38.56 C \nANISOU 353 CA PHE A 50 3945 4524 6182 -173 -860 2006 C \nATOM 354 C PHE A 50 -28.007 8.047 -11.094 1.00 40.61 C \nANISOU 354 C PHE A 50 4319 4688 6421 -63 -813 1958 C \nATOM 355 O PHE A 50 -27.439 7.870 -10.014 1.00 44.59 O \nANISOU 355 O PHE A 50 4905 5153 6884 -6 -700 1895 O \nATOM 356 CB PHE A 50 -29.225 5.947 -11.464 1.00 41.78 C \nANISOU 356 CB PHE A 50 4214 4913 6746 -100 -764 2030 C \nATOM 357 CG PHE A 50 -29.370 4.642 -12.199 1.00 46.67 C \nANISOU 357 CG PHE A 50 4719 5628 7386 -195 -783 2067 C \nATOM 358 CD1 PHE A 50 -29.825 4.612 -13.516 1.00 48.36 C \nANISOU 358 CD1 PHE A 50 4861 5908 7605 -288 -922 2116 C \nATOM 359 CD2 PHE A 50 -29.085 3.441 -11.563 1.00 41.83 C \nANISOU 359 CD2 PHE A 50 4079 5035 6780 -189 -657 2047 C \nATOM 360 CE1 PHE A 50 -29.967 3.408 -14.184 1.00 44.27 C \nANISOU 360 CE1 PHE A 50 4246 5485 7088 -378 -936 2131 C \nATOM 361 CE2 PHE A 50 -29.221 2.244 -12.225 1.00 40.04 C \nANISOU 361 CE2 PHE A 50 3748 4909 6557 -279 -665 2058 C \nATOM 362 CZ PHE A 50 -29.666 2.222 -13.534 1.00 42.27 C \nANISOU 362 CZ PHE A 50 3946 5270 6843 -372 -814 2106 C \nATOM 363 N GLY A 51 -28.560 9.203 -11.453 1.00 41.46 N \nANISOU 363 N GLY A 51 4437 4756 6560 -29 -900 1987 N \nATOM 364 CA GLY A 51 -28.597 10.356 -10.570 1.00 42.71 C \nANISOU 364 CA GLY A 51 4693 4823 6713 81 -863 1951 C \nATOM 365 C GLY A 51 -29.741 10.234 -9.585 1.00 45.20 C \nANISOU 365 C GLY A 51 4933 5065 7178 209 -765 1954 C \nATOM 366 O GLY A 51 -30.568 11.148 -9.411 1.00 45.79 O \nANISOU 366 O GLY A 51 4993 5075 7328 290 -789 1971 O \nATOM 367 N ASP A 52 -29.747 9.078 -8.931 1.00 43.16 N \nANISOU 367 N ASP A 52 4630 4812 6958 225 -645 1932 N \nATOM 368 CA ASP A 52 -30.801 8.620 -8.042 1.00 41.03 C \nANISOU 368 CA ASP A 52 4271 4480 6839 330 -521 1928 C \nATOM 369 C ASP A 52 -30.227 8.532 -6.622 1.00 39.93 C \nANISOU 369 C ASP A 52 4264 4276 6632 405 -371 1844 C \nATOM 370 O ASP A 52 -29.368 7.685 -6.331 1.00 45.66 O \nANISOU 370 O ASP A 52 5043 5034 7273 364 -309 1803 O \nATOM 371 CB ASP A 52 -31.267 7.242 -8.528 1.00 37.93 C \nANISOU 371 CB ASP A 52 3720 4149 6541 277 -499 1967 C \nATOM 372 CG ASP A 52 -32.601 6.816 -7.942 1.00 40.85 C \nANISOU 372 CG ASP A 52 3954 4462 7106 373 -390 1970 C \nATOM 373 OD1 ASP A 52 -32.924 7.212 -6.794 1.00 40.96 O \nANISOU 373 OD1 ASP A 52 4023 4383 7156 482 -269 1922 O \nATOM 374 OD2 ASP A 52 -33.319 6.063 -8.648 1.00 37.06 O \nANISOU 374 OD2 ASP A 52 3315 4031 6736 334 -425 2009 O \nATOM 375 N AASN A 53 -30.708 9.417 -5.746 0.50 35.97 N \nANISOU 375 N AASN A 53 3823 3683 6160 513 -319 1815 N \nATOM 376 N BASN A 53 -30.666 9.416 -5.742 0.50 35.88 N \nANISOU 376 N BASN A 53 3816 3673 6143 511 -320 1814 N \nATOM 377 CA AASN A 53 -30.228 9.520 -4.366 0.50 34.94 C \nANISOU 377 CA AASN A 53 3843 3483 5950 586 -196 1729 C \nATOM 378 CA BASN A 53 -30.177 9.374 -4.377 0.50 34.82 C \nANISOU 378 CA BASN A 53 3823 3474 5932 579 -190 1727 C \nATOM 379 C AASN A 53 -31.295 9.112 -3.350 0.50 36.70 C \nANISOU 379 C AASN A 53 4009 3633 6303 685 -40 1706 C \nATOM 380 C BASN A 53 -31.299 9.137 -3.362 0.50 36.71 C \nANISOU 380 C BASN A 53 4010 3634 6304 685 -42 1706 C \nATOM 381 O AASN A 53 -31.114 9.267 -2.142 0.50 36.75 O \nANISOU 381 O AASN A 53 4139 3571 6252 752 63 1633 O \nATOM 382 O BASN A 53 -31.156 9.422 -2.174 0.50 36.85 O \nANISOU 382 O BASN A 53 4154 3581 6267 756 51 1637 O \nATOM 383 CB AASN A 53 -29.750 10.953 -4.074 0.50 34.80 C \nANISOU 383 CB AASN A 53 3980 3417 5824 622 -261 1698 C \nATOM 384 CB BASN A 53 -29.325 10.618 -4.061 0.50 34.74 C \nANISOU 384 CB BASN A 53 3995 3429 5775 595 -251 1682 C \nATOM 385 CG AASN A 53 -29.010 11.079 -2.739 0.50 34.21 C \nANISOU 385 CG AASN A 53 4088 3280 5631 674 -172 1601 C \nATOM 386 CG BASN A 53 -27.955 10.598 -4.773 0.50 32.24 C \nANISOU 386 CG BASN A 53 3756 3183 5309 489 -341 1668 C \nATOM 387 OD1AASN A 53 -29.453 11.783 -1.840 0.50 28.85 O \nANISOU 387 OD1AASN A 53 3478 2520 4963 762 -126 1570 O \nATOM 388 OD1BASN A 53 -27.472 9.543 -5.186 0.50 26.50 O \nANISOU 388 OD1BASN A 53 2983 2525 4562 411 -332 1670 O \nATOM 389 ND2AASN A 53 -27.877 10.398 -2.616 0.50 26.95 N \nANISOU 389 ND2AASN A 53 3247 2398 4596 615 -158 1551 N \nATOM 390 ND2BASN A 53 -27.332 11.772 -4.906 0.50 30.42 N \nANISOU 390 ND2BASN A 53 3645 2936 4977 488 -419 1651 N \nATOM 391 N THR A 54 -32.408 8.583 -3.844 1.00 38.06 N \nANISOU 391 N THR A 54 3995 3817 6647 690 -24 1761 N \nATOM 392 CA THR A 54 -33.502 8.195 -2.967 1.00 46.75 C \nANISOU 392 CA THR A 54 5026 4848 7889 778 135 1735 C \nATOM 393 C THR A 54 -33.017 7.332 -1.795 1.00 49.29 C \nANISOU 393 C THR A 54 5451 5141 8137 801 306 1652 C \nATOM 394 O THR A 54 -33.237 7.674 -0.629 1.00 50.35 O \nANISOU 394 O THR A 54 5683 5197 8251 878 414 1591 O \nATOM 395 CB THR A 54 -34.651 7.513 -3.736 1.00 52.70 C \nANISOU 395 CB THR A 54 5555 5630 8839 761 130 1792 C \nATOM 396 OG1 THR A 54 -34.122 6.498 -4.589 1.00 55.82 O \nANISOU 396 OG1 THR A 54 5884 6118 9207 663 77 1824 O \nATOM 397 CG2 THR A 54 -35.369 8.535 -4.599 1.00 54.49 C \nANISOU 397 CG2 THR A 54 5698 5856 9148 765 -24 1853 C \nATOM 398 N ALA A 55 -32.336 6.231 -2.102 1.00 49.30 N \nANISOU 398 N ALA A 55 5438 5206 8087 731 322 1648 N \nATOM 399 CA ALA A 55 -31.798 5.345 -1.071 1.00 45.66 C \nANISOU 399 CA ALA A 55 5082 4725 7542 744 471 1564 C \nATOM 400 C ALA A 55 -30.320 5.620 -0.883 1.00 47.13 C \nANISOU 400 C ALA A 55 5450 4935 7523 701 397 1514 C \nATOM 401 O ALA A 55 -29.506 4.694 -0.821 1.00 50.52 O \nANISOU 401 O ALA A 55 5922 5405 7869 650 429 1477 O \nATOM 402 CB ALA A 55 -32.026 3.884 -1.438 1.00 40.46 C \nANISOU 402 CB ALA A 55 4295 4114 6964 700 552 1580 C \nATOM 403 N GLY A 56 -29.979 6.902 -0.809 1.00 45.63 N \nANISOU 403 N GLY A 56 5364 4716 7256 719 296 1507 N \nATOM 404 CA GLY A 56 -28.604 7.320 -0.612 1.00 48.51 C \nANISOU 404 CA GLY A 56 5903 5091 7437 681 217 1451 C \nATOM 405 C GLY A 56 -27.721 7.013 -1.805 1.00 51.50 C \nANISOU 405 C GLY A 56 6249 5564 7756 571 103 1488 C \nATOM 406 O GLY A 56 -28.195 6.934 -2.937 1.00 54.88 O \nANISOU 406 O GLY A 56 6532 6050 8270 522 31 1573 O \nATOM 407 N CYS A 57 -26.430 6.828 -1.543 1.00 49.57 N \nANISOU 407 N CYS A 57 6137 5335 7361 526 79 1421 N \nATOM 408 CA CYS A 57 -25.453 6.561 -2.598 1.00 39.88 C \nANISOU 408 CA CYS A 57 4897 4195 6061 416 -18 1440 C \nATOM 409 C CYS A 57 -25.682 5.197 -3.247 1.00 37.45 C \nANISOU 409 C CYS A 57 4445 3964 5821 351 21 1482 C \nATOM 410 O CYS A 57 -25.243 4.950 -4.364 1.00 38.40 O \nANISOU 410 O CYS A 57 4502 4170 5917 249 -68 1525 O \nATOM 411 CB CYS A 57 -24.017 6.705 -2.060 1.00 33.12 C \nANISOU 411 CB CYS A 57 4219 3324 5042 392 -42 1347 C \nATOM 412 SG CYS A 57 -23.506 8.435 -1.660 1.00 36.58 S \nANISOU 412 SG CYS A 57 4826 3691 5382 439 -128 1310 S \nATOM 413 N THR A 58 -26.407 4.324 -2.564 1.00 40.33 N \nANISOU 413 N THR A 58 4757 4297 6269 406 158 1469 N \nATOM 414 CA THR A 58 -26.713 2.995 -3.106 1.00 39.31 C \nANISOU 414 CA THR A 58 4491 4231 6213 352 211 1507 C \nATOM 415 C THR A 58 -27.538 3.049 -4.402 1.00 37.54 C \nANISOU 415 C THR A 58 4084 4068 6111 300 117 1624 C \nATOM 416 O THR A 58 -27.411 2.191 -5.287 1.00 34.96 O \nANISOU 416 O THR A 58 3662 3828 5794 206 80 1669 O \nATOM 417 CB THR A 58 -27.432 2.136 -2.046 1.00 36.52 C \nANISOU 417 CB THR A 58 4124 3818 5935 434 397 1462 C \nATOM 418 OG1 THR A 58 -26.546 1.920 -0.953 0.80 34.97 O \nANISOU 418 OG1 THR A 58 4102 3584 5603 458 458 1351 O \nATOM 419 CG2 THR A 58 -27.838 0.782 -2.605 1.00 39.54 C \nANISOU 419 CG2 THR A 58 4362 4257 6406 383 461 1503 C \nATOM 420 N SER A 59 -28.360 4.082 -4.509 1.00 37.70 N \nANISOU 420 N SER A 59 4066 4046 6214 356 67 1666 N \nATOM 421 CA SER A 59 -29.336 4.188 -5.582 1.00 40.16 C \nANISOU 421 CA SER A 59 4203 4395 6659 328 -25 1766 C \nATOM 422 C SER A 59 -28.726 4.640 -6.894 1.00 45.12 C \nANISOU 422 C SER A 59 4828 5111 7203 212 -208 1816 C \nATOM 423 O SER A 59 -29.394 4.619 -7.934 1.00 49.62 O \nANISOU 423 O SER A 59 5267 5731 7854 163 -311 1895 O \nATOM 424 CB SER A 59 -30.445 5.136 -5.164 1.00 40.32 C \nANISOU 424 CB SER A 59 4192 4333 6796 432 -8 1777 C \nATOM 425 OG SER A 59 -30.983 4.716 -3.922 1.00 41.86 O \nANISOU 425 OG SER A 59 4404 4447 7054 530 175 1717 O \nATOM 426 N ALA A 60 -27.452 5.033 -6.843 1.00 41.22 N \nANISOU 426 N ALA A 60 4484 4635 6544 165 -248 1761 N \nATOM 427 CA ALA A 60 -26.747 5.530 -8.020 1.00 39.10 C \nANISOU 427 CA ALA A 60 4236 4441 6178 54 -400 1786 C \nATOM 428 C ALA A 60 -26.526 4.386 -8.987 1.00 35.93 C \nANISOU 428 C ALA A 60 3742 4147 5761 -69 -437 1824 C \nATOM 429 O ALA A 60 -26.345 4.582 -10.194 1.00 37.44 O \nANISOU 429 O ALA A 60 3903 4413 5911 -174 -565 1866 O \nATOM 430 CB ALA A 60 -25.422 6.164 -7.612 1.00 39.15 C \nANISOU 430 CB ALA A 60 4419 4427 6028 45 -407 1703 C \nATOM 431 N GLY A 61 -26.546 3.181 -8.430 1.00 33.89 N \nANISOU 431 N GLY A 61 3451 3897 5530 -59 -317 1800 N \nATOM 432 CA GLY A 61 -26.359 1.973 -9.199 1.00 33.08 C \nANISOU 432 CA GLY A 61 3267 3896 5405 -173 -326 1823 C \nATOM 433 C GLY A 61 -24.895 1.688 -9.496 1.00 33.48 C \nANISOU 433 C GLY A 61 3423 4017 5279 -271 -350 1741 C \nATOM 434 O GLY A 61 -23.986 2.175 -8.807 1.00 22.62 O \nANISOU 434 O GLY A 61 2184 2594 3817 -233 -324 1661 O \nATOM 435 N PRO A 62 -24.670 0.859 -10.518 1.00 35.35 N \nANISOU 435 N PRO A 62 3599 4369 5464 -393 -398 1745 N \nATOM 436 CA PRO A 62 -23.350 0.487 -11.025 1.00 31.11 C \nANISOU 436 CA PRO A 62 3143 3911 4766 -485 -429 1655 C \nATOM 437 C PRO A 62 -22.646 1.701 -11.624 1.00 25.64 C \nANISOU 437 C PRO A 62 2527 3212 4003 -526 -545 1664 C \nATOM 438 O PRO A 62 -23.237 2.766 -11.654 1.00 24.61 O \nANISOU 438 O PRO A 62 2392 3024 3937 -482 -602 1728 O \nATOM 439 CB PRO A 62 -23.664 -0.558 -12.108 1.00 29.87 C \nANISOU 439 CB PRO A 62 2898 3871 4579 -577 -462 1653 C \nATOM 440 CG PRO A 62 -25.124 -0.359 -12.434 1.00 35.11 C \nANISOU 440 CG PRO A 62 3424 4521 5396 -563 -503 1775 C \nATOM 441 CD PRO A 62 -25.750 0.090 -11.163 1.00 35.44 C \nANISOU 441 CD PRO A 62 3455 4438 5573 -437 -405 1811 C \nATOM 442 N HIS A 63 -21.394 1.539 -12.029 1.00 21.23 N \nANISOU 442 N HIS A 63 2044 2704 3319 -596 -566 1584 N \nATOM 443 CA HIS A 63 -20.660 2.576 -12.735 1.00 29.12 C \nANISOU 443 CA HIS A 63 3107 3704 4251 -652 -663 1582 C \nATOM 444 C HIS A 63 -21.321 2.832 -14.093 1.00 29.00 C \nANISOU 444 C HIS A 63 3017 3751 4250 -739 -785 1670 C \nATOM 445 O HIS A 63 -21.797 1.903 -14.765 1.00 23.15 O \nANISOU 445 O HIS A 63 2196 3093 3508 -793 -805 1696 O \nATOM 446 CB HIS A 63 -19.186 2.156 -12.940 1.00 29.39 C \nANISOU 446 CB HIS A 63 3220 3782 4165 -708 -647 1477 C \nATOM 447 CG HIS A 63 -18.445 1.877 -11.662 1.00 33.37 C \nANISOU 447 CG HIS A 63 3805 4222 4653 -635 -543 1389 C \nATOM 448 ND1 HIS A 63 -17.173 1.350 -11.639 1.00 35.40 N \nANISOU 448 ND1 HIS A 63 4122 4503 4826 -668 -513 1292 N \nATOM 449 CD2 HIS A 63 -18.790 2.069 -10.369 1.00 33.35 C \nANISOU 449 CD2 HIS A 63 3841 4126 4706 -528 -465 1383 C \nATOM 450 CE1 HIS A 63 -16.761 1.227 -10.391 1.00 27.14 C \nANISOU 450 CE1 HIS A 63 3144 3381 3786 -593 -431 1235 C \nATOM 451 NE2 HIS A 63 -17.725 1.658 -9.599 1.00 33.96 N \nANISOU 451 NE2 HIS A 63 4006 4173 4726 -507 -399 1287 N \nATOM 452 N PHE A 64 -21.367 4.101 -14.477 1.00 34.17 N \nANISOU 452 N PHE A 64 3711 4360 4910 -745 -864 1707 N \nATOM 453 CA PHE A 64 -21.865 4.476 -15.798 1.00 37.74 C \nANISOU 453 CA PHE A 64 4124 4854 5363 -837 -984 1779 C \nATOM 454 C PHE A 64 -21.156 3.638 -16.855 1.00 36.66 C \nANISOU 454 C PHE A 64 3983 4828 5120 -959 -1020 1742 C \nATOM 455 O PHE A 64 -19.951 3.782 -17.065 1.00 38.35 O \nANISOU 455 O PHE A 64 4280 5055 5236 -996 -1013 1667 O \nATOM 456 CB PHE A 64 -21.667 5.973 -16.052 1.00 35.82 C \nANISOU 456 CB PHE A 64 3965 4541 5103 -825 -1049 1789 C \nATOM 457 CG PHE A 64 -22.328 6.476 -17.316 1.00 34.66 C \nANISOU 457 CG PHE A 64 3794 4409 4965 -900 -1167 1862 C \nATOM 458 CD1 PHE A 64 -23.568 6.011 -17.702 1.00 35.14 C \nANISOU 458 CD1 PHE A 64 3752 4489 5112 -907 -1210 1940 C \nATOM 459 CD2 PHE A 64 -21.707 7.442 -18.103 1.00 36.11 C \nANISOU 459 CD2 PHE A 64 4068 4578 5076 -958 -1235 1851 C \nATOM 460 CE1 PHE A 64 -24.181 6.485 -18.866 1.00 36.52 C \nANISOU 460 CE1 PHE A 64 3922 4663 5291 -970 -1322 2000 C \nATOM 461 CE2 PHE A 64 -22.307 7.926 -19.267 1.00 41.01 C \nANISOU 461 CE2 PHE A 64 4686 5198 5696 -1023 -1342 1913 C \nATOM 462 CZ PHE A 64 -23.558 7.447 -19.645 1.00 38.82 C \nANISOU 462 CZ PHE A 64 4315 4936 5499 -1027 -1389 1986 C \nATOM 463 N ASN A 65 -21.907 2.759 -17.512 1.00 38.39 N \nANISOU 463 N ASN A 65 4110 5122 5355 -1007 -1059 1791 N \nATOM 464 CA ASN A 65 -21.318 1.785 -18.426 1.00 44.04 C \nANISOU 464 CA ASN A 65 4857 5939 5936 -1072 -1073 1739 C \nATOM 465 C ASN A 65 -21.993 1.673 -19.814 1.00 48.44 C \nANISOU 465 C ASN A 65 5420 6525 6461 -1144 -1138 1784 C \nATOM 466 O ASN A 65 -22.377 0.590 -20.244 1.00 48.46 O \nANISOU 466 O ASN A 65 5419 6578 6414 -1144 -1112 1785 O \nATOM 467 CB ASN A 65 -21.280 0.418 -17.747 1.00 37.70 C \nANISOU 467 CB ASN A 65 4053 5165 5108 -1003 -951 1674 C \nATOM 468 CG ASN A 65 -20.367 -0.544 -18.457 1.00 36.34 C \nANISOU 468 CG ASN A 65 3961 5061 4787 -1045 -911 1574 C \nATOM 469 OD1 ASN A 65 -19.568 -0.136 -19.304 1.00 41.31 O \nANISOU 469 OD1 ASN A 65 4652 5717 5327 -1113 -972 1557 O \nATOM 470 ND2 ASN A 65 -20.475 -1.825 -18.127 1.00 29.50 N \nANISOU 470 ND2 ASN A 65 3091 4214 3904 -1007 -798 1493 N \nATOM 471 N PRO A 66 -22.091 2.790 -20.537 1.00 53.40 N \nANISOU 471 N PRO A 66 7316 7671 5304 397 -1259 640 N \nATOM 472 CA PRO A 66 -22.871 2.900 -21.783 1.00 55.89 C \nANISOU 472 CA PRO A 66 7660 8095 5483 415 -1375 676 C \nATOM 473 C PRO A 66 -22.445 1.911 -22.849 1.00 53.04 C \nANISOU 473 C PRO A 66 7382 7805 4967 407 -1376 631 C \nATOM 474 O PRO A 66 -23.209 1.624 -23.760 1.00 56.82 O \nANISOU 474 O PRO A 66 7872 8382 5336 406 -1478 633 O \nATOM 475 CB PRO A 66 -22.559 4.319 -22.275 1.00 58.54 C \nANISOU 475 CB PRO A 66 8036 8413 5795 450 -1384 765 C \nATOM 476 CG PRO A 66 -22.078 5.041 -21.070 1.00 58.99 C \nANISOU 476 CG PRO A 66 8037 8366 6010 442 -1303 779 C \nATOM 477 CD PRO A 66 -21.353 4.025 -20.241 1.00 55.05 C \nANISOU 477 CD PRO A 66 7536 7805 5576 408 -1205 697 C \nATOM 478 N LEU A 67 -21.226 1.408 -22.740 1.00 49.91 N \nANISOU 478 N LEU A 67 7038 7363 4562 400 -1263 588 N \nATOM 479 CA LEU A 67 -20.681 0.477 -23.717 1.00 46.37 C \nANISOU 479 CA LEU A 67 6656 6992 3972 391 -1245 545 C \nATOM 480 C LEU A 67 -20.694 -0.945 -23.181 1.00 47.25 C \nANISOU 480 C LEU A 67 6729 7109 4114 348 -1214 454 C \nATOM 481 O LEU A 67 -20.276 -1.881 -23.868 1.00 30.29 O \nANISOU 481 O LEU A 67 4621 5025 1862 324 -1198 405 O \nATOM 482 CB LEU A 67 -19.261 0.900 -24.089 1.00 40.86 C \nANISOU 482 CB LEU A 67 6035 6256 3235 417 -1137 563 C \nATOM 483 CG LEU A 67 -19.299 2.306 -24.669 1.00 43.52 C \nANISOU 483 CG LEU A 67 6421 6580 3535 454 -1176 656 C \nATOM 484 CD1 LEU A 67 -17.924 2.786 -25.084 1.00 46.68 C \nANISOU 484 CD1 LEU A 67 6907 6934 3896 477 -1073 676 C \nATOM 485 CD2 LEU A 67 -20.274 2.317 -25.854 1.00 45.24 C \nANISOU 485 CD2 LEU A 67 6658 6923 3609 465 -1304 691 C \nATOM 486 N SER A 68 -21.172 -1.085 -21.942 1.00 47.53 N \nANISOU 486 N SER A 68 6687 7077 4295 335 -1203 433 N \nATOM 487 CA SER A 68 -21.216 -2.365 -21.249 1.00 43.94 C \nANISOU 487 CA SER A 68 6194 6610 3891 297 -1167 352 C \nATOM 488 C SER A 68 -19.938 -3.167 -21.510 1.00 46.30 C \nANISOU 488 C SER A 68 6542 6913 4137 288 -1062 300 C \nATOM 489 O SER A 68 -19.932 -4.163 -22.233 1.00 46.06 O \nANISOU 489 O SER A 68 6541 6957 4003 251 -1087 250 O \nATOM 490 CB SER A 68 -22.474 -3.151 -21.640 1.00 45.99 C \nANISOU 490 CB SER A 68 6421 6955 4100 260 -1288 317 C \nATOM 491 OG SER A 68 -22.942 -2.768 -22.927 1.00 45.31 O \nANISOU 491 OG SER A 68 6377 6961 3877 269 -1391 352 O \nATOM 492 N ARG A 69 -18.847 -2.680 -20.936 1.00 49.93 N \nANISOU 492 N ARG A 69 7012 7287 4671 318 -949 309 N \nATOM 493 CA ARG A 69 -17.566 -3.363 -20.938 1.00 50.67 C \nANISOU 493 CA ARG A 69 7109 7394 4751 312 -830 264 C \nATOM 494 C ARG A 69 -17.228 -3.642 -19.479 1.00 48.64 C \nANISOU 494 C ARG A 69 6799 7027 4654 322 -745 224 C \nATOM 495 O ARG A 69 -18.053 -3.404 -18.586 1.00 42.27 O \nANISOU 495 O ARG A 69 5992 6115 3953 313 -796 229 O \nATOM 496 CB ARG A 69 -16.483 -2.472 -21.556 1.00 55.49 C \nANISOU 496 CB ARG A 69 7750 8019 5313 347 -764 313 C \nATOM 497 CG ARG A 69 -16.557 -2.308 -23.075 1.00 59.44 C \nANISOU 497 CG ARG A 69 8319 8627 5639 338 -828 349 C \nATOM 498 CD ARG A 69 -15.552 -1.262 -23.575 1.00 61.62 C \nANISOU 498 CD ARG A 69 8615 8914 5884 377 -758 412 C \nATOM 499 NE ARG A 69 -15.623 -1.076 -25.022 1.00 68.28 N \nANISOU 499 NE ARG A 69 9534 9853 6556 374 -818 451 N \nATOM 500 CZ ARG A 69 -14.966 -0.136 -25.697 1.00 72.94 C \nANISOU 500 CZ ARG A 69 10154 10471 7089 407 -781 519 C \nATOM 501 NH1 ARG A 69 -14.182 0.727 -25.059 1.00 72.81 N \nANISOU 501 NH1 ARG A 69 10086 10401 7178 440 -685 555 N \nATOM 502 NH2 ARG A 69 -15.094 -0.054 -27.015 1.00 75.46 N \nANISOU 502 NH2 ARG A 69 10547 10879 7244 406 -839 553 N \nATOM 503 N LYS A 70 -16.012 -4.129 -19.242 1.00 50.19 N \nANISOU 503 N LYS A 70 6895 7305 4870 290 -611 207 N \nATOM 504 CA LYS A 70 -15.559 -4.487 -17.901 1.00 44.24 C \nANISOU 504 CA LYS A 70 5984 6554 4271 -62 -536 278 C \nATOM 505 C LYS A 70 -14.856 -3.317 -17.214 1.00 39.90 C \nANISOU 505 C LYS A 70 5624 5707 3829 -99 -555 311 C \nATOM 506 O LYS A 70 -14.387 -2.388 -17.886 1.00 38.23 O \nANISOU 506 O LYS A 70 5449 5506 3572 -92 -562 355 O \nATOM 507 CB LYS A 70 -14.630 -5.690 -17.964 1.00 44.86 C \nANISOU 507 CB LYS A 70 6112 6619 4315 -23 -470 175 C \nATOM 508 CG LYS A 70 -15.354 -6.984 -18.257 1.00 46.71 C \nANISOU 508 CG LYS A 70 6386 6878 4482 106 -515 72 C \nATOM 509 CD LYS A 70 -14.744 -8.139 -17.484 1.00 48.36 C \nANISOU 509 CD LYS A 70 6590 7029 4757 27 -446 12 C \nATOM 510 CE LYS A 70 -15.746 -9.285 -17.345 1.00 54.07 C \nANISOU 510 CE LYS A 70 7335 7741 5466 72 -505 -58 C \nATOM 511 NZ LYS A 70 -16.960 -8.904 -16.565 1.00 56.54 N \nANISOU 511 NZ LYS A 70 7589 8036 5857 119 -552 -35 N \nATOM 512 N HIS A 71 -14.796 -3.366 -15.881 1.00 29.97 N \nANISOU 512 N HIS A 71 4316 4381 2690 -19 -504 274 N \nATOM 513 CA HIS A 71 -14.198 -2.294 -15.101 1.00 20.88 C \nANISOU 513 CA HIS A 71 3116 3191 1625 83 -445 284 C \nATOM 514 C HIS A 71 -12.713 -2.203 -15.372 1.00 19.68 C \nANISOU 514 C HIS A 71 2981 3030 1467 126 -348 248 C \nATOM 515 O HIS A 71 -12.036 -3.217 -15.502 1.00 20.49 O \nANISOU 515 O HIS A 71 3111 3131 1543 109 -301 191 O \nATOM 516 CB HIS A 71 -14.407 -2.489 -13.586 1.00 28.06 C \nANISOU 516 CB HIS A 71 3918 4051 2692 178 -372 231 C \nATOM 517 CG HIS A 71 -13.705 -1.449 -12.764 1.00 25.82 C \nANISOU 517 CG HIS A 71 3547 3734 2530 301 -270 209 C \nATOM 518 ND1 HIS A 71 -14.226 -0.190 -12.558 1.00 19.79 N \nANISOU 518 ND1 HIS A 71 2728 2987 1805 327 -285 259 N \nATOM 519 CD2 HIS A 71 -12.478 -1.449 -12.191 1.00 22.03 C \nANISOU 519 CD2 HIS A 71 3034 3202 2135 403 -157 144 C \nATOM 520 CE1 HIS A 71 -13.374 0.525 -11.847 1.00 17.87 C \nANISOU 520 CE1 HIS A 71 2414 2722 1654 429 -169 218 C \nATOM 521 NE2 HIS A 71 -12.304 -0.210 -11.619 1.00 21.33 N \nANISOU 521 NE2 HIS A 71 2866 3114 2127 485 -96 145 N \nATOM 522 N GLY A 72 -12.194 -0.986 -15.449 1.00 13.99 N \nANISOU 522 N GLY A 72 2244 2294 778 186 -319 279 N \nATOM 523 CA GLY A 72 -10.773 -0.806 -15.667 1.00 13.61 C \nANISOU 523 CA GLY A 72 2216 2217 738 239 -233 245 C \nATOM 524 C GLY A 72 -10.333 0.556 -15.185 1.00 12.80 C \nANISOU 524 C GLY A 72 2049 2082 732 344 -178 260 C \nATOM 525 O GLY A 72 -11.130 1.329 -14.677 1.00 20.75 O \nANISOU 525 O GLY A 72 2988 3102 1795 369 -199 293 O \nATOM 526 N GLY A 73 -9.062 0.873 -15.346 1.00 17.69 N \nANISOU 526 N GLY A 73 2687 2663 1372 403 -107 236 N \nATOM 527 CA GLY A 73 -8.612 2.212 -15.009 1.00 20.22 C \nANISOU 527 CA GLY A 73 2947 2966 1771 496 -54 251 C \nATOM 528 C GLY A 73 -8.816 3.151 -16.179 1.00 28.20 C \nANISOU 528 C GLY A 73 4018 4034 2662 427 -114 346 C \nATOM 529 O GLY A 73 -9.063 2.706 -17.312 1.00 32.79 O \nANISOU 529 O GLY A 73 4699 4666 3094 316 -186 390 O \nATOM 530 N PRO A 74 -8.682 4.456 -15.926 1.00 23.81 N \nANISOU 530 N PRO A 74 3402 3477 2167 494 -81 379 N \nATOM 531 CA PRO A 74 -8.952 5.497 -16.927 1.00 24.41 C \nANISOU 531 CA PRO A 74 3529 3595 2150 444 -143 483 C \nATOM 532 C PRO A 74 -8.145 5.357 -18.205 1.00 28.11 C \nANISOU 532 C PRO A 74 4119 4081 2483 385 -149 512 C \nATOM 533 O PRO A 74 -8.627 5.787 -19.227 1.00 29.26 O \nANISOU 533 O PRO A 74 4337 4271 2509 309 -232 600 O \nATOM 534 CB PRO A 74 -8.593 6.797 -16.199 1.00 27.51 C \nANISOU 534 CB PRO A 74 3817 3973 2662 548 -63 484 C \nATOM 535 CG PRO A 74 -7.689 6.377 -15.083 1.00 25.54 C \nANISOU 535 CG PRO A 74 3495 3669 2541 657 57 369 C \nATOM 536 CD PRO A 74 -8.177 5.013 -14.663 1.00 22.19 C \nANISOU 536 CD PRO A 74 3078 3231 2122 625 28 314 C \nATOM 537 N LYS A 75 -6.961 4.750 -18.157 1.00 35.99 N \nANISOU 537 N LYS A 75 5141 5037 3497 419 -67 439 N \nATOM 538 CA LYS A 75 -6.111 4.619 -19.350 1.00 39.70 C \nANISOU 538 CA LYS A 75 5717 5531 3838 363 -54 458 C \nATOM 539 C LYS A 75 -6.331 3.333 -20.165 1.00 40.14 C \nANISOU 539 C LYS A 75 5848 5650 3754 249 -101 443 C \nATOM 540 O LYS A 75 -5.835 3.212 -21.280 1.00 48.05 O \nANISOU 540 O LYS A 75 6924 6708 4623 191 -98 466 O \nATOM 541 CB LYS A 75 -4.625 4.751 -18.978 1.00 39.56 C \nANISOU 541 CB LYS A 75 5692 5427 3911 462 57 393 C \nATOM 542 CG LYS A 75 -4.241 6.111 -18.372 1.00 42.58 C \nANISOU 542 CG LYS A 75 5998 5768 4412 577 114 410 C \nATOM 543 CD LYS A 75 -4.046 7.205 -19.437 1.00 46.10 C \nANISOU 543 CD LYS A 75 6501 6257 4758 542 107 505 C \nATOM 544 CE LYS A 75 -4.321 8.616 -18.899 1.00 45.48 C \nANISOU 544 CE LYS A 75 6328 6176 4776 621 127 552 C \nATOM 545 NZ LYS A 75 -5.785 8.964 -18.913 1.00 43.51 N \nANISOU 545 NZ LYS A 75 6047 5986 4498 564 26 626 N \nATOM 546 N ASP A 76 -7.059 2.373 -19.612 1.00 38.69 N \nANISOU 546 N ASP A 76 5276 6153 3272 -163 563 -92 N \nATOM 547 CA ASP A 76 -7.264 1.099 -20.282 1.00 38.41 C \nANISOU 547 CA ASP A 76 5355 6104 3134 -135 588 -165 C \nATOM 548 C ASP A 76 -8.438 1.194 -21.241 1.00 40.54 C \nANISOU 548 C ASP A 76 5675 6409 3321 -180 536 -156 C \nATOM 549 O ASP A 76 -9.464 1.753 -20.864 1.00 42.12 O \nANISOU 549 O ASP A 76 5827 6594 3583 -227 463 -108 O \nATOM 550 CB ASP A 76 -7.547 0.011 -19.250 1.00 40.11 C \nANISOU 550 CB ASP A 76 5589 6234 3416 -100 567 -204 C \nATOM 551 CG ASP A 76 -6.501 -0.048 -18.165 1.00 47.12 C \nANISOU 551 CG ASP A 76 6419 7084 4402 -65 604 -204 C \nATOM 552 OD1 ASP A 76 -5.306 0.040 -18.502 1.00 51.34 O \nANISOU 552 OD1 ASP A 76 6954 7647 4907 -37 678 -223 O \nATOM 553 OD2 ASP A 76 -6.868 -0.180 -16.972 1.00 50.11 O \nANISOU 553 OD2 ASP A 76 6747 7408 4884 -67 558 -187 O \nATOM 554 N GLU A 77 -8.291 0.653 -22.462 1.00 39.85 N \nANISOU 554 N GLU A 77 5678 6369 3095 -169 573 -206 N \nATOM 555 CA GLU A 77 -9.386 0.614 -23.440 1.00 40.92 C \nANISOU 555 CA GLU A 77 5869 6538 3138 -210 523 -207 C \nATOM 556 C GLU A 77 -10.622 -0.095 -22.887 1.00 41.93 C \nANISOU 556 C GLU A 77 6022 6597 3312 -212 446 -223 C \nATOM 557 O GLU A 77 -11.742 0.425 -22.944 1.00 43.67 O \nANISOU 557 O GLU A 77 6219 6818 3555 -268 375 -178 O \nATOM 558 CB GLU A 77 -8.959 -0.059 -24.753 1.00 44.80 C \nANISOU 558 CB GLU A 77 6457 7092 3471 -188 577 -276 C \nATOM 559 CG GLU A 77 -10.091 -0.182 -25.795 1.00 45.38 C \nANISOU 559 CG GLU A 77 6594 7205 3443 -230 520 -283 C \nATOM 560 CD GLU A 77 -9.577 -0.492 -27.203 1.00 48.11 C \nANISOU 560 CD GLU A 77 7014 7640 3625 -226 575 -338 C \nATOM 561 OE1 GLU A 77 -8.363 -0.774 -27.334 1.00 49.15 O \nANISOU 561 OE1 GLU A 77 7153 7796 3724 -184 662 -384 O \nATOM 562 OE2 GLU A 77 -10.381 -0.452 -28.174 1.00 42.72 O \nANISOU 562 OE2 GLU A 77 6377 7006 2846 -269 534 -337 O \nATOM 563 N GLU A 78 -10.414 -1.293 -22.363 1.00 41.98 N \nANISOU 563 N GLU A 78 6075 6545 3332 -154 460 -290 N \nATOM 564 CA GLU A 78 -11.443 -1.962 -21.582 1.00 39.81 C \nANISOU 564 CA GLU A 78 5807 6199 3122 -152 389 -300 C \nATOM 565 C GLU A 78 -11.651 -1.234 -20.222 1.00 39.08 C \nANISOU 565 C GLU A 78 5603 6063 3182 -182 357 -232 C \nATOM 566 O GLU A 78 -11.081 -1.591 -19.189 1.00 36.83 O \nANISOU 566 O GLU A 78 5287 5732 2977 -149 377 -240 O \nATOM 567 CB GLU A 78 -11.088 -3.445 -21.407 1.00 39.15 C \nANISOU 567 CB GLU A 78 5801 6067 3006 -82 409 -391 C \nATOM 568 CG GLU A 78 -12.208 -4.302 -20.844 1.00 41.33 C \nANISOU 568 CG GLU A 78 6101 6283 3321 -78 328 -413 C \nATOM 569 CD GLU A 78 -13.358 -4.478 -21.810 1.00 44.08 C \nANISOU 569 CD GLU A 78 6501 6659 3587 -107 267 -430 C \nATOM 570 OE1 GLU A 78 -13.126 -4.381 -23.037 1.00 51.49 O \nANISOU 570 OE1 GLU A 78 7494 7662 4409 -108 296 -457 O \nATOM 571 OE2 GLU A 78 -14.494 -4.714 -21.345 1.00 38.66 O \nANISOU 571 OE2 GLU A 78 5799 5936 2953 -135 192 -416 O \nATOM 572 N ARG A 79 -12.465 -0.189 -20.251 1.00 40.40 N \nANISOU 572 N ARG A 79 5708 6252 3390 -249 306 -167 N \nATOM 573 CA ARG A 79 -12.891 0.490 -19.042 1.00 41.74 C \nANISOU 573 CA ARG A 79 5772 6388 3701 -285 264 -114 C \nATOM 574 C ARG A 79 -14.385 0.788 -19.088 1.00 46.94 C \nANISOU 574 C ARG A 79 6412 7035 4386 -352 186 -85 C \nATOM 575 O ARG A 79 -15.046 0.635 -20.113 1.00 53.30 O \nANISOU 575 O ARG A 79 7284 7865 5103 -374 162 -95 O \nATOM 576 CB ARG A 79 -12.134 1.806 -18.881 1.00 42.06 C \nANISOU 576 CB ARG A 79 5718 6470 3793 -303 288 -59 C \nATOM 577 CG ARG A 79 -12.148 2.699 -20.134 1.00 36.62 C \nANISOU 577 CG ARG A 79 5041 5857 3018 -343 292 -25 C \nATOM 578 CD ARG A 79 -11.623 4.110 -19.848 1.00 35.16 C \nANISOU 578 CD ARG A 79 4746 5710 2902 -370 292 38 C \nATOM 579 NE ARG A 79 -12.639 4.963 -19.224 1.00 37.21 N \nANISOU 579 NE ARG A 79 4915 5957 3266 -429 218 87 N \nATOM 580 CZ ARG A 79 -12.468 6.243 -18.898 1.00 37.40 C \nANISOU 580 CZ ARG A 79 4833 6012 3364 -459 195 141 C \nATOM 581 NH1 ARG A 79 -11.311 6.853 -19.125 1.00 19.46 N \nANISOU 581 NH1 ARG A 79 2532 3786 1076 -435 238 161 N \nATOM 582 NH2 ARG A 79 -13.463 6.912 -18.344 1.00 18.06 N \nANISOU 582 NH2 ARG A 79 2304 3551 1006 -513 129 173 N \nATOM 583 N HIS A 80 -14.905 1.202 -17.948 1.00 48.39 N \nANISOU 583 N HIS A 80 6505 7185 4697 -385 148 -52 N \nATOM 584 CA HIS A 80 -16.243 1.742 -17.844 1.00 45.29 C \nANISOU 584 CA HIS A 80 6069 6783 4354 -459 82 -17 C \nATOM 585 C HIS A 80 -16.133 3.227 -18.237 1.00 48.25 C \nANISOU 585 C HIS A 80 6371 7214 4747 -506 75 41 C \nATOM 586 O HIS A 80 -15.050 3.825 -18.144 1.00 48.17 O \nANISOU 586 O HIS A 80 6316 7237 4749 -480 115 57 O \nATOM 587 CB HIS A 80 -16.741 1.590 -16.389 1.00 30.99 C \nANISOU 587 CB HIS A 80 4180 4921 2674 -478 53 -10 C \nATOM 588 CG HIS A 80 -17.093 0.181 -16.002 1.00 34.21 C \nANISOU 588 CG HIS A 80 4655 5274 3068 -449 43 -56 C \nATOM 589 ND1 HIS A 80 -17.044 -0.271 -14.697 1.00 39.62 N \nANISOU 589 ND1 HIS A 80 5290 5919 3845 -442 40 -61 N \nATOM 590 CD2 HIS A 80 -17.516 -0.871 -16.743 1.00 36.01 C \nANISOU 590 CD2 HIS A 80 4992 5487 3203 -427 29 -100 C \nATOM 591 CE1 HIS A 80 -17.412 -1.538 -14.652 1.00 38.76 C \nANISOU 591 CE1 HIS A 80 5259 5768 3700 -418 24 -101 C \nATOM 592 NE2 HIS A 80 -17.702 -1.927 -15.881 1.00 40.33 N \nANISOU 592 NE2 HIS A 80 5554 5982 3789 -405 15 -129 N \nATOM 593 N VAL A 81 -17.227 3.830 -18.687 1.00 44.04 N \nANISOU 593 N VAL A 81 5826 6690 4217 -576 24 75 N \nATOM 594 CA VAL A 81 -17.177 5.256 -18.969 1.00 41.00 C \nANISOU 594 CA VAL A 81 5364 6355 3861 -625 8 134 C \nATOM 595 C VAL A 81 -17.026 6.014 -17.659 1.00 39.04 C \nANISOU 595 C VAL A 81 4981 6096 3756 -635 -2 158 C \nATOM 596 O VAL A 81 -16.292 6.987 -17.581 1.00 39.11 O \nANISOU 596 O VAL A 81 4917 6147 3795 -631 8 190 O \nATOM 597 CB VAL A 81 -18.404 5.763 -19.780 1.00 42.56 C \nANISOU 597 CB VAL A 81 5580 6562 4030 -704 -49 170 C \nATOM 598 CG1 VAL A 81 -18.616 7.249 -19.559 1.00 43.18 C \nANISOU 598 CG1 VAL A 81 5546 6669 4192 -764 -81 234 C \nATOM 599 CG2 VAL A 81 -18.224 5.470 -21.274 1.00 39.27 C \nANISOU 599 CG2 VAL A 81 5270 6191 3458 -699 -37 161 C \nATOM 600 N GLY A 82 -17.701 5.558 -16.614 1.00 36.50 N \nANISOU 600 N GLY A 82 4624 5725 3521 -646 -23 142 N \nATOM 601 CA GLY A 82 -17.581 6.220 -15.331 1.00 31.27 C \nANISOU 601 CA GLY A 82 3829 5062 2991 -656 -32 157 C \nATOM 602 C GLY A 82 -16.215 6.103 -14.687 1.00 28.71 C \nANISOU 602 C GLY A 82 3470 4747 2690 -585 6 139 C \nATOM 603 O GLY A 82 -15.949 6.756 -13.678 1.00 32.86 O \nANISOU 603 O GLY A 82 3879 5286 3319 -585 -9 151 O \nATOM 604 N ASP A 83 -15.347 5.279 -15.269 1.00 27.92 N \nANISOU 604 N ASP A 83 3470 4644 2496 -525 53 109 N \nATOM 605 CA ASP A 83 -14.073 4.919 -14.639 1.00 25.20 C \nANISOU 605 CA ASP A 83 3112 4292 2169 -456 96 88 C \nATOM 606 C ASP A 83 -13.020 6.012 -14.637 1.00 21.89 C \nANISOU 606 C ASP A 83 2621 3922 1774 -434 110 119 C \nATOM 607 O ASP A 83 -12.211 6.103 -15.562 1.00 23.12 O \nANISOU 607 O ASP A 83 2832 4109 1843 -408 155 123 O \nATOM 608 CB ASP A 83 -13.481 3.646 -15.260 1.00 30.60 C \nANISOU 608 CB ASP A 83 3927 4953 2746 -399 149 42 C \nATOM 609 CG ASP A 83 -14.145 2.392 -14.759 1.00 36.83 C \nANISOU 609 CG ASP A 83 4769 5684 3540 -393 135 5 C \nATOM 610 OD1 ASP A 83 -13.982 1.326 -15.396 1.00 34.92 O \nANISOU 610 OD1 ASP A 83 4640 5424 3204 -355 161 -37 O \nATOM 611 OD2 ASP A 83 -14.846 2.479 -13.725 1.00 40.77 O \nANISOU 611 OD2 ASP A 83 5193 6159 4139 -429 95 16 O \nATOM 612 N LEU A 84 -13.018 6.825 -13.581 1.00 16.58 N \nANISOU 612 N LEU A 84 1822 3260 1216 -444 70 140 N \nATOM 613 CA LEU A 84 -12.019 7.872 -13.459 1.00 16.40 C \nANISOU 613 CA LEU A 84 1727 3283 1224 -415 69 170 C \nATOM 614 C LEU A 84 -10.881 7.435 -12.546 1.00 24.97 C \nANISOU 614 C LEU A 84 2796 4345 2345 -345 93 149 C \nATOM 615 O LEU A 84 -10.046 8.254 -12.155 1.00 27.08 O \nANISOU 615 O LEU A 84 2997 4640 2654 -312 80 173 O \nATOM 616 CB LEU A 84 -12.643 9.182 -12.989 1.00 12.37 C \nANISOU 616 CB LEU A 84 1088 2808 805 -461 0 207 C \nATOM 617 CG LEU A 84 -13.838 9.634 -13.812 1.00 22.51 C \nANISOU 617 CG LEU A 84 2381 4106 2065 -540 -25 233 C \nATOM 618 CD1 LEU A 84 -14.561 10.795 -13.152 1.00 14.31 C \nANISOU 618 CD1 LEU A 84 1253 3048 1138 -564 -77 259 C \nATOM 619 CD2 LEU A 84 -13.389 9.979 -15.281 1.00 40.86 C \nANISOU 619 CD2 LEU A 84 4780 6470 4275 -547 7 263 C \nATOM 620 N GLY A 85 -10.831 6.140 -12.224 1.00 24.11 N \nANISOU 620 N GLY A 85 2758 4185 2219 -321 124 109 N \nATOM 621 CA GLY A 85 -9.759 5.615 -11.394 1.00 29.80 C \nANISOU 621 CA GLY A 85 3476 4879 2970 -260 149 91 C \nATOM 622 C GLY A 85 -9.755 6.132 -9.953 1.00 29.65 C \nANISOU 622 C GLY A 85 3342 4861 3065 -253 81 103 C \nATOM 623 O GLY A 85 -10.726 5.932 -9.232 1.00 27.41 O \nANISOU 623 O GLY A 85 3014 4564 2836 -292 32 94 O \nATOM 624 N ASN A 86 -8.665 6.791 -9.543 1.00 28.09 N \nANISOU 624 N ASN A 86 3879 3848 2945 933 106 100 N \nATOM 625 CA ASN A 86 -8.489 7.269 -8.171 1.00 28.13 C \nANISOU 625 CA ASN A 86 3933 3858 2898 910 55 136 C \nATOM 626 C ASN A 86 -8.224 8.764 -8.023 1.00 30.14 C \nANISOU 626 C ASN A 86 4215 4104 3133 871 28 129 C \nATOM 627 O ASN A 86 -7.787 9.444 -8.945 1.00 31.71 O \nANISOU 627 O ASN A 86 4385 4302 3363 878 33 105 O \nATOM 628 CB ASN A 86 -7.339 6.537 -7.485 1.00 29.91 C \nANISOU 628 CB ASN A 86 4146 4140 3078 867 -10 185 C \nATOM 629 CG ASN A 86 -7.621 5.060 -7.273 1.00 33.78 C \nANISOU 629 CG ASN A 86 4620 4639 3575 890 2 207 C \nATOM 630 OD1 ASN A 86 -8.440 4.686 -6.434 1.00 39.28 O \nANISOU 630 OD1 ASN A 86 5352 5322 4251 893 13 225 O \nATOM 631 ND2 ASN A 86 -6.918 4.211 -8.013 1.00 26.78 N \nANISOU 631 ND2 ASN A 86 3684 3778 2712 901 -2 211 N \nATOM 632 N VAL A 87 -8.494 9.258 -6.828 1.00 26.87 N \nANISOU 632 N VAL A 87 3862 3693 2653 820 6 145 N \nATOM 633 CA VAL A 87 -8.054 10.571 -6.425 1.00 29.84 C \nANISOU 633 CA VAL A 87 4274 4087 2977 754 -24 136 C \nATOM 634 C VAL A 87 -7.223 10.319 -5.168 1.00 34.39 C \nANISOU 634 C VAL A 87 4879 4729 3458 683 -78 166 C \nATOM 635 O VAL A 87 -7.225 9.212 -4.619 1.00 33.46 O \nANISOU 635 O VAL A 87 4758 4630 3325 692 -88 198 O \nATOM 636 CB VAL A 87 -9.240 11.542 -6.093 1.00 27.92 C \nANISOU 636 CB VAL A 87 4088 3797 2724 742 15 109 C \nATOM 637 CG1 VAL A 87 -10.193 11.705 -7.293 1.00 21.76 C \nANISOU 637 CG1 VAL A 87 3283 2939 2046 818 63 90 C \nATOM 638 CG2 VAL A 87 -9.990 11.091 -4.813 1.00 18.60 C \nANISOU 638 CG2 VAL A 87 2961 2624 1483 720 28 122 C \nATOM 639 N THR A 88 -6.517 11.337 -4.703 1.00 31.12 N \nANISOU 639 N THR A 88 4492 4350 2981 612 -114 156 N \nATOM 640 CA THR A 88 -5.568 11.124 -3.642 1.00 25.28 C \nANISOU 640 CA THR A 88 3773 3676 2157 548 -172 183 C \nATOM 641 C THR A 88 -5.707 12.112 -2.493 1.00 24.27 C \nANISOU 641 C THR A 88 3710 3579 1931 473 -177 157 C \nATOM 642 O THR A 88 -5.623 13.314 -2.704 1.00 21.02 O \nANISOU 642 O THR A 88 3313 3165 1510 440 -173 118 O \nATOM 643 CB THR A 88 -4.140 11.147 -4.177 1.00 25.18 C \nANISOU 643 CB THR A 88 3715 3695 2158 531 -228 202 C \nATOM 644 OG1 THR A 88 -3.911 9.955 -4.934 1.00 30.63 O \nANISOU 644 OG1 THR A 88 4345 4374 2920 592 -225 228 O \nATOM 645 CG2 THR A 88 -3.141 11.200 -3.013 1.00 25.23 C \nANISOU 645 CG2 THR A 88 3752 3763 2070 454 -293 224 C \nATOM 646 N ALA A 89 -5.918 11.593 -1.282 1.00 23.39 N \nANISOU 646 N ALA A 89 3637 3501 1750 447 -183 174 N \nATOM 647 CA ALA A 89 -6.037 12.457 -0.104 1.00 24.90 C \nANISOU 647 CA ALA A 89 3887 3734 1842 378 -184 142 C \nATOM 648 C ALA A 89 -4.701 12.620 0.601 1.00 24.77 C \nANISOU 648 C ALA A 89 3877 3786 1748 311 -255 157 C \nATOM 649 O ALA A 89 -4.013 11.632 0.880 1.00 23.24 O \nANISOU 649 O ALA A 89 3667 3618 1545 312 -298 206 O \nATOM 650 CB ALA A 89 -7.067 11.921 0.855 1.00 25.53 C \nANISOU 650 CB ALA A 89 4004 3816 1881 387 -147 149 C \nATOM 651 N ASP A 90 -4.323 13.858 0.880 1.00 18.59 N \nANISOU 651 N ASP A 90 3117 3032 915 253 -270 113 N \nATOM 652 CA ASP A 90 -3.169 14.068 1.732 1.00 29.12 C \nANISOU 652 CA ASP A 90 4464 4434 2165 185 -336 121 C \nATOM 653 C ASP A 90 -3.531 13.712 3.166 1.00 35.18 C \nANISOU 653 C ASP A 90 5278 5248 2839 158 -333 123 C \nATOM 654 O ASP A 90 -4.599 13.155 3.447 1.00 29.99 O \nANISOU 654 O ASP A 90 4636 4570 2188 195 -283 130 O \nATOM 655 CB ASP A 90 -2.639 15.514 1.663 1.00 30.94 C \nANISOU 655 CB ASP A 90 4702 4688 2366 130 -356 68 C \nATOM 656 CG ASP A 90 -3.661 16.561 2.127 1.00 35.87 C \nANISOU 656 CG ASP A 90 5363 5311 2955 115 -301 -5 C \nATOM 657 OD1 ASP A 90 -4.617 16.227 2.864 1.00 38.17 O \nANISOU 657 OD1 ASP A 90 5686 5604 3214 130 -259 -13 O \nATOM 658 OD2 ASP A 90 -3.498 17.747 1.759 1.00 36.48 O \nANISOU 658 OD2 ASP A 90 5442 5384 3035 100 -302 -57 O \nATOM 659 N LYS A 91 -2.628 14.012 4.083 1.00 47.29 N \nANISOU 659 N LYS A 91 6832 6847 4288 96 -387 120 N \nATOM 660 CA LYS A 91 -3.043 14.022 5.468 1.00 52.63 C \nANISOU 660 CA LYS A 91 7555 7575 4865 66 -377 104 C \nATOM 661 C LYS A 91 -3.780 15.336 5.691 1.00 54.63 C \nANISOU 661 C LYS A 91 7831 7835 5090 49 -332 23 C \nATOM 662 O LYS A 91 -3.564 16.301 4.966 1.00 57.23 O \nANISOU 662 O LYS A 91 8143 8147 5456 40 -332 -18 O \nATOM 663 CB LYS A 91 -1.887 13.806 6.432 1.00 54.85 C \nANISOU 663 CB LYS A 91 7853 7921 5068 12 -448 128 C \nATOM 664 CG LYS A 91 -2.341 13.052 7.686 1.00 61.93 C \nANISOU 664 CG LYS A 91 8789 8852 5891 10 -439 151 C \nATOM 665 CD LYS A 91 -3.219 11.821 7.341 1.00104.40 C \nANISOU 665 CD LYS A 91 14158 14183 11326 74 -398 202 C \nATOM 666 CE LYS A 91 -4.697 12.178 7.019 1.00 52.44 C \nANISOU 666 CE LYS A 91 7582 7559 4782 116 -314 164 C \nATOM 667 NZ LYS A 91 -5.591 10.977 6.825 1.00 50.11 N \nANISOU 667 NZ LYS A 91 7277 7222 4541 178 -275 212 N \nATOM 668 N ASP A 92 -4.652 15.364 6.683 1.00 54.94 N \nANISOU 668 N ASP A 92 7909 7898 5068 48 -294 0 N \nATOM 669 CA ASP A 92 -5.713 16.363 6.758 1.00 49.01 C \nANISOU 669 CA ASP A 92 7178 7128 4315 56 -233 -73 C \nATOM 670 C ASP A 92 -6.910 15.775 6.000 1.00 38.09 C \nANISOU 670 C ASP A 92 5787 5665 3020 122 -169 -50 C \nATOM 671 O ASP A 92 -7.995 16.350 5.937 1.00 37.47 O \nANISOU 671 O ASP A 92 5725 5550 2961 142 -111 -95 O \nATOM 672 CB ASP A 92 -5.256 17.710 6.190 1.00 51.50 C \nANISOU 672 CB ASP A 92 7477 7441 4649 29 -247 -137 C \nATOM 673 CG ASP A 92 -4.050 18.289 6.945 1.00 57.25 C \nANISOU 673 CG ASP A 92 8211 8245 5295 -24 -316 -163 C \nATOM 674 OD1 ASP A 92 -3.101 17.532 7.233 1.00 57.77 O \nANISOU 674 OD1 ASP A 92 8264 8339 5346 -42 -370 -105 O \nATOM 675 OD2 ASP A 92 -4.052 19.503 7.256 1.00 60.26 O \nANISOU 675 OD2 ASP A 92 8610 8642 5643 -38 -318 -242 O \nATOM 676 N GLY A 93 -6.701 14.586 5.460 1.00 33.68 N \nANISOU 676 N GLY A 93 5202 5078 2516 158 -183 20 N \nATOM 677 CA GLY A 93 -7.725 13.912 4.691 1.00 39.43 C \nANISOU 677 CA GLY A 93 5916 5732 3333 225 -130 45 C \nATOM 678 C GLY A 93 -8.278 14.734 3.540 1.00 35.76 C \nANISOU 678 C GLY A 93 5435 5199 2953 253 -90 2 C \nATOM 679 O GLY A 93 -9.450 14.601 3.201 1.00 40.99 O \nANISOU 679 O GLY A 93 6103 5803 3670 299 -33 -3 O \nATOM 680 N VAL A 94 -7.452 15.582 2.939 1.00 22.50 N \nANISOU 680 N VAL A 94 3736 3524 1288 225 -120 -25 N \nATOM 681 CA VAL A 94 -7.953 16.444 1.882 1.00 34.03 C \nANISOU 681 CA VAL A 94 5184 4921 2825 246 -83 -67 C \nATOM 682 C VAL A 94 -7.483 16.003 0.501 1.00 36.77 C \nANISOU 682 C VAL A 94 5480 5223 3267 288 -97 -29 C \nATOM 683 O VAL A 94 -6.301 15.764 0.264 1.00 37.53 O \nANISOU 683 O VAL A 94 5550 5352 3359 271 -154 1 O \nATOM 684 CB VAL A 94 -7.596 17.924 2.132 1.00 35.49 C \nANISOU 684 CB VAL A 94 5383 5137 2966 190 -93 -138 C \nATOM 685 CG1 VAL A 94 -8.117 18.802 0.977 1.00 27.83 C \nANISOU 685 CG1 VAL A 94 4397 4096 2083 212 -54 -177 C \nATOM 686 CG2 VAL A 94 -8.167 18.382 3.488 1.00 29.96 C \nANISOU 686 CG2 VAL A 94 4727 4479 2175 160 -74 -184 C \nATOM 687 N ALA A 95 -8.415 15.874 -0.415 1.00 36.28 N \nANISOU 687 N ALA A 95 4677 4981 4129 754 408 782 N \nATOM 688 CA ALA A 95 -8.035 15.471 -1.760 1.00 38.12 C \nANISOU 688 CA ALA A 95 4881 5269 4333 763 387 806 C \nATOM 689 C ALA A 95 -8.348 16.555 -2.773 1.00 39.67 C \nANISOU 689 C ALA A 95 5027 5507 4536 805 425 892 C \nATOM 690 O ALA A 95 -9.480 16.665 -3.256 1.00 43.54 O \nANISOU 690 O ALA A 95 5477 6029 5036 816 433 951 O \nATOM 691 CB ALA A 95 -8.721 14.192 -2.135 1.00 36.90 C \nANISOU 691 CB ALA A 95 4721 5140 4160 741 345 794 C \nATOM 692 N ASP A 96 -7.339 17.357 -3.080 1.00 36.76 N \nANISOU 692 N ASP A 96 4660 5140 4167 824 446 904 N \nATOM 693 CA ASP A 96 -7.422 18.296 -4.189 1.00 40.22 C \nANISOU 693 CA ASP A 96 5048 5623 4608 859 475 987 C \nATOM 694 C ASP A 96 -7.466 17.490 -5.481 1.00 33.81 C \nANISOU 694 C ASP A 96 4216 4874 3757 847 431 1010 C \nATOM 695 O ASP A 96 -6.457 16.982 -5.928 1.00 34.69 O \nANISOU 695 O ASP A 96 4348 4996 3838 836 404 976 O \nATOM 696 CB ASP A 96 -6.214 19.252 -4.178 1.00 47.83 C \nANISOU 696 CB ASP A 96 6026 6570 5578 879 504 985 C \nATOM 697 CG ASP A 96 -6.211 20.212 -5.364 1.00 57.85 C \nANISOU 697 CG ASP A 96 7241 7888 6851 914 532 1074 C \nATOM 698 OD1 ASP A 96 -7.308 20.627 -5.807 0.50 58.98 O \nANISOU 698 OD1 ASP A 96 7333 8061 7017 929 553 1152 O \nATOM 699 OD2 ASP A 96 -5.110 20.554 -5.855 0.50 58.86 O \nANISOU 699 OD2 ASP A 96 7377 8027 6963 922 533 1071 O \nATOM 700 N VAL A 97 -8.640 17.345 -6.070 1.00 35.50 N \nANISOU 700 N VAL A 97 4390 5126 3972 846 424 1070 N \nATOM 701 CA VAL A 97 -8.749 16.564 -7.297 1.00 40.21 C \nANISOU 701 CA VAL A 97 4974 5779 4526 828 378 1096 C \nATOM 702 C VAL A 97 -8.268 17.371 -8.502 1.00 39.25 C \nANISOU 702 C VAL A 97 4817 5706 4390 846 387 1168 C \nATOM 703 O VAL A 97 -8.549 18.566 -8.594 1.00 38.25 O \nANISOU 703 O VAL A 97 4648 5586 4297 874 430 1238 O \nATOM 704 CB VAL A 97 -10.211 16.129 -7.577 1.00 27.09 C \nANISOU 704 CB VAL A 97 3282 4145 2868 814 359 1144 C \nATOM 705 CG1 VAL A 97 -10.304 15.402 -8.910 1.00 28.12 C \nANISOU 705 CG1 VAL A 97 3403 4333 2949 793 309 1177 C \nATOM 706 CG2 VAL A 97 -10.752 15.293 -6.453 1.00 19.45 C \nANISOU 706 CG2 VAL A 97 2347 3132 1911 795 348 1077 C \nATOM 707 N SER A 98 -7.559 16.716 -9.421 1.00 36.09 N \nANISOU 707 N SER A 98 4433 5337 3942 830 347 1154 N \nATOM 708 CA SER A 98 -7.272 17.309 -10.727 1.00 37.12 C \nANISOU 708 CA SER A 98 4530 5525 4049 838 343 1230 C \nATOM 709 C SER A 98 -7.133 16.229 -11.793 1.00 36.54 C \nANISOU 709 C SER A 98 4474 5493 3918 807 286 1225 C \nATOM 710 O SER A 98 -6.100 15.576 -11.907 1.00 41.31 O \nANISOU 710 O SER A 98 5118 6085 4493 799 267 1163 O \nATOM 711 CB SER A 98 -6.010 18.182 -10.674 1.00 39.27 C \nANISOU 711 CB SER A 98 4810 5781 4329 863 376 1218 C \nATOM 712 OG SER A 98 -5.743 18.792 -11.928 1.00 40.52 O \nANISOU 712 OG SER A 98 4935 5995 4465 869 372 1294 O \nATOM 713 N ILE A 99 -8.176 16.046 -12.583 1.00 36.69 N \nANISOU 713 N ILE A 99 4461 5560 3921 790 258 1296 N \nATOM 714 CA ILE A 99 -8.196 14.975 -13.572 1.00 39.20 C \nANISOU 714 CA ILE A 99 4800 5916 4179 756 201 1294 C \nATOM 715 C ILE A 99 -8.515 15.497 -14.952 1.00 33.50 C \nANISOU 715 C ILE A 99 4035 5266 3427 745 180 1400 C \nATOM 716 O ILE A 99 -9.235 16.496 -15.116 1.00 32.76 O \nANISOU 716 O ILE A 99 3881 5198 3367 757 202 1491 O \nATOM 717 CB ILE A 99 -9.253 13.909 -13.211 1.00 46.94 C \nANISOU 717 CB ILE A 99 5793 6886 5157 732 171 1270 C \nATOM 718 CG1 ILE A 99 -8.812 13.115 -11.977 1.00 46.64 C \nANISOU 718 CG1 ILE A 99 5803 6780 5137 733 179 1160 C \nATOM 719 CG2 ILE A 99 -9.527 12.987 -14.404 1.00 46.65 C \nANISOU 719 CG2 ILE A 99 5767 6898 5058 697 113 1294 C \nATOM 720 CD1 ILE A 99 -9.880 12.166 -11.462 1.00 45.49 C \nANISOU 720 CD1 ILE A 99 5669 6618 4997 713 157 1135 C \nATOM 721 N GLU A 100 -7.987 14.828 -15.959 1.00 33.44 N \nANISOU 721 N GLU A 100 4054 5293 3358 720 137 1394 N \nATOM 722 CA GLU A 100 -8.434 15.123 -17.320 1.00 35.07 C \nANISOU 722 CA GLU A 100 4224 5575 3525 697 104 1496 C \nATOM 723 C GLU A 100 -8.797 13.842 -18.009 1.00 33.99 C \nANISOU 723 C GLU A 100 4121 5466 3329 655 45 1481 C \nATOM 724 O GLU A 100 -7.961 12.940 -18.154 1.00 32.00 O \nANISOU 724 O GLU A 100 3925 5196 3037 644 26 1407 O \nATOM 725 CB GLU A 100 -7.367 15.840 -18.110 1.00 36.72 C \nANISOU 725 CB GLU A 100 4429 5813 3710 705 112 1525 C \nATOM 726 CG GLU A 100 -7.926 17.001 -18.861 1.00 47.15 C \nANISOU 726 CG GLU A 100 5677 7192 5045 706 118 1652 C \nATOM 727 CD GLU A 100 -7.328 17.146 -20.244 1.00 50.87 C \nANISOU 727 CD GLU A 100 6147 7728 5454 682 84 1704 C \nATOM 728 OE1 GLU A 100 -7.136 18.310 -20.643 1.00 50.81 O \nANISOU 728 OE1 GLU A 100 6091 7750 5467 697 108 1782 O \nATOM 729 OE2 GLU A 100 -7.071 16.113 -20.923 1.00 48.52 O \nANISOU 729 OE2 GLU A 100 5897 7452 5088 647 37 1670 O \nATOM 730 N ASP A 101 -10.060 13.738 -18.396 1.00 31.72 N \nANISOU 730 N ASP A 101 3798 5218 3038 632 17 1553 N \nATOM 731 CA ASP A 101 -10.529 12.529 -19.047 1.00 34.35 C \nANISOU 731 CA ASP A 101 4161 5578 3311 591 -40 1544 C \nATOM 732 C ASP A 101 -11.149 12.845 -20.392 1.00 37.59 C \nANISOU 732 C ASP A 101 4528 6077 3679 555 -81 1661 C \nATOM 733 O ASP A 101 -11.820 13.882 -20.559 1.00 37.67 O \nANISOU 733 O ASP A 101 4464 6121 3727 561 -68 1763 O \nATOM 734 CB ASP A 101 -11.550 11.820 -18.167 1.00 25.18 C \nANISOU 734 CB ASP A 101 3006 4380 2180 588 -44 1510 C \nATOM 735 CG ASP A 101 -11.735 10.365 -18.543 1.00 30.32 C \nANISOU 735 CG ASP A 101 3709 5035 2776 553 -94 1462 C \nATOM 736 OD1 ASP A 101 -12.891 9.989 -18.794 1.00 31.51 O \nANISOU 736 OD1 ASP A 101 3840 5215 2917 529 -125 1507 O \nATOM 737 OD2 ASP A 101 -10.742 9.590 -18.584 1.00 26.44 O \nANISOU 737 OD2 ASP A 101 3275 4518 2253 550 -100 1382 O \nATOM 738 N SER A 102 -10.946 11.947 -21.350 1.00 41.49 N \nANISOU 738 N SER A 102 5061 6609 4095 516 -131 1651 N \nATOM 739 CA SER A 102 -11.523 12.146 -22.691 1.00 45.67 C \nANISOU 739 CA SER A 102 5550 7231 4572 471 -178 1762 C \nATOM 740 C SER A 102 -12.499 11.038 -23.081 1.00 48.59 C \nANISOU 740 C SER A 102 5934 7631 4898 427 -231 1769 C \nATOM 741 O SER A 102 -12.801 10.866 -24.278 1.00 49.93 O \nANISOU 741 O SER A 102 6090 7881 5001 378 -279 1839 O \nATOM 742 CB SER A 102 -10.434 12.287 -23.765 1.00 40.58 C \nANISOU 742 CB SER A 102 4930 6630 3860 453 -194 1771 C \nATOM 743 OG SER A 102 -9.736 11.067 -23.960 1.00 40.24 O \nANISOU 743 OG SER A 102 4967 6564 3756 436 -216 1677 O \nATOM 744 N VAL A 103 -12.979 10.282 -22.083 1.00 39.25 N \nANISOU 744 N VAL A 103 4778 6387 3747 441 -222 1697 N \nATOM 745 CA VAL A 103 -14.051 9.319 -22.335 1.00 37.73 C \nANISOU 745 CA VAL A 103 4592 6220 3525 404 -267 1709 C \nATOM 746 C VAL A 103 -15.389 9.871 -21.817 1.00 40.09 C \nANISOU 746 C VAL A 103 4819 6525 3890 411 -259 1784 C \nATOM 747 O VAL A 103 -16.345 9.988 -22.581 1.00 42.76 O \nANISOU 747 O VAL A 103 5103 6933 4210 372 -296 1886 O \nATOM 748 CB VAL A 103 -13.732 7.884 -21.795 1.00 48.74 C \nANISOU 748 CB VAL A 103 6069 7553 4898 405 -276 1585 C \nATOM 749 CG1 VAL A 103 -14.917 6.942 -21.993 1.00 28.64 C \nANISOU 749 CG1 VAL A 103 3525 5031 2326 370 -319 1600 C \nATOM 750 CG2 VAL A 103 -12.506 7.307 -22.474 1.00 28.18 C \nANISOU 750 CG2 VAL A 103 3527 4953 2227 391 -288 1530 C \nATOM 751 N ILE A 104 -15.448 10.207 -20.525 1.00 36.95 N \nANISOU 751 N ILE A 104 4417 6054 3568 455 -209 1736 N \nATOM 752 CA ILE A 104 -16.581 10.933 -19.964 1.00 36.31 C \nANISOU 752 CA ILE A 104 4265 5972 3560 468 -187 1810 C \nATOM 753 C ILE A 104 -16.819 12.234 -20.728 1.00 40.89 C \nANISOU 753 C ILE A 104 4756 6619 4162 463 -183 1948 C \nATOM 754 O ILE A 104 -15.903 12.786 -21.333 1.00 43.62 O \nANISOU 754 O ILE A 104 5102 6990 4483 465 -177 1966 O \nATOM 755 CB ILE A 104 -16.346 11.347 -18.501 1.00 34.15 C \nANISOU 755 CB ILE A 104 4000 5614 3361 518 -124 1740 C \nATOM 756 CG1 ILE A 104 -15.253 12.422 -18.442 1.00 35.78 C \nANISOU 756 CG1 ILE A 104 4196 5810 3589 551 -79 1742 C \nATOM 757 CG2 ILE A 104 -16.042 10.138 -17.636 1.00 30.04 C \nANISOU 757 CG2 ILE A 104 3558 5025 2830 523 -125 1607 C \nATOM 758 CD1 ILE A 104 -15.394 13.389 -17.304 1.00 37.24 C \nANISOU 758 CD1 ILE A 104 4347 5946 3859 594 -15 1743 C \nATOM 759 N SER A 105 -18.042 12.749 -20.658 1.00 40.19 N \nANISOU 759 N SER A 105 4587 6555 4127 456 -182 2050 N \nATOM 760 CA SER A 105 -18.416 13.915 -21.445 1.00 38.29 C \nANISOU 760 CA SER A 105 4247 6384 3916 444 -184 2201 C \nATOM 761 C SER A 105 -19.550 14.702 -20.772 1.00 40.80 C \nANISOU 761 C SER A 105 4478 6687 4337 464 -148 2288 C \nATOM 762 O SER A 105 -20.292 14.157 -19.955 1.00 37.79 O \nANISOU 762 O SER A 105 4111 6262 3984 470 -142 2245 O \nATOM 763 CB SER A 105 -18.839 13.471 -22.844 1.00 36.96 C \nANISOU 763 CB SER A 105 4055 6313 3675 377 -257 2286 C \nATOM 764 OG SER A 105 -19.179 14.592 -23.635 1.00 42.04 O \nANISOU 764 OG SER A 105 4594 7028 4350 359 -263 2441 O \nATOM 765 N LEU A 106 -19.672 15.986 -21.105 1.00 42.05 N \nANISOU 765 N LEU A 106 4543 6878 4555 474 -122 2410 N \nATOM 766 CA LEU A 106 -20.808 16.777 -20.647 1.00 41.02 C \nANISOU 766 CA LEU A 106 4313 6741 4531 488 -90 2518 C \nATOM 767 C LEU A 106 -21.877 16.927 -21.738 1.00 47.81 C \nANISOU 767 C LEU A 106 5072 7694 5399 432 -145 2683 C \nATOM 768 O LEU A 106 -22.976 17.427 -21.482 1.00 45.52 O \nANISOU 768 O LEU A 106 4689 7406 5199 433 -129 2787 O \nATOM 769 CB LEU A 106 -20.353 18.159 -20.180 1.00 37.01 C \nANISOU 769 CB LEU A 106 3755 6200 4108 540 -15 2559 C \nATOM 770 CG LEU A 106 -19.263 18.274 -19.114 1.00 38.76 C \nANISOU 770 CG LEU A 106 4058 6337 4332 594 46 2418 C \nATOM 771 CD1 LEU A 106 -19.194 19.734 -18.683 1.00 40.10 C \nANISOU 771 CD1 LEU A 106 4151 6481 4603 641 122 2493 C \nATOM 772 CD2 LEU A 106 -19.503 17.368 -17.894 1.00 30.88 C \nANISOU 772 CD2 LEU A 106 3134 5265 3333 608 59 2288 C \nATOM 773 N SER A 107 -21.561 16.488 -22.952 1.00 56.68 N \nANISOU 773 N SER A 107 6209 8896 6432 379 -210 2710 N \nATOM 774 CA SER A 107 -22.450 16.730 -24.085 1.00 66.41 C \nANISOU 774 CA SER A 107 7338 10229 7666 317 -266 2877 C \nATOM 775 C SER A 107 -23.493 15.628 -24.218 1.00 74.59 C \nANISOU 775 C SER A 107 8383 11291 8668 268 -323 2878 C \nATOM 776 O SER A 107 -24.529 15.681 -23.564 1.00 80.10 O \nANISOU 776 O SER A 107 9031 11960 9443 278 -306 2916 O \nATOM 777 CB SER A 107 -21.657 16.904 -25.391 1.00 66.44 C \nANISOU 777 CB SER A 107 7340 10315 7588 274 -309 2924 C \nATOM 778 OG SER A 107 -22.491 17.368 -26.438 1.00 65.33 O \nANISOU 778 OG SER A 107 7080 10276 7466 212 -358 3105 O \nATOM 779 N GLY A 108 -23.225 14.627 -25.052 1.00 77.20 N \nANISOU 779 N GLY A 108 8776 11674 8884 215 -387 2835 N \nATOM 780 CA GLY A 108 -24.216 13.597 -25.320 1.00 79.74 C \nANISOU 780 CA GLY A 108 9099 12031 9165 162 -444 2847 C \nATOM 781 C GLY A 108 -23.685 12.174 -25.293 1.00 81.13 C \nANISOU 781 C GLY A 108 9406 12182 9236 152 -471 2690 C \nATOM 782 O GLY A 108 -22.469 11.955 -25.311 1.00 83.33 O \nANISOU 782 O GLY A 108 9770 12432 9460 174 -456 2585 O \nATOM 783 N ASP A 109 -24.605 11.210 -25.240 1.00 79.12 N \nANISOU 783 N ASP A 109 9164 11938 8961 118 -510 2679 N \nATOM 784 CA ASP A 109 -24.265 9.786 -25.263 1.00 77.36 C \nANISOU 784 CA ASP A 109 9053 11695 8644 103 -538 2545 C \nATOM 785 C ASP A 109 -23.450 9.390 -24.032 1.00 69.61 C \nANISOU 785 C ASP A 109 8172 10595 7679 176 -482 2377 C \nATOM 786 O ASP A 109 -23.962 8.758 -23.109 1.00 68.26 O \nANISOU 786 O ASP A 109 8036 10362 7539 198 -469 2306 O \nATOM 787 CB ASP A 109 -23.499 9.435 -26.545 1.00 84.55 C \nANISOU 787 CB ASP A 109 9997 12684 9442 49 -584 2548 C \nATOM 788 CG ASP A 109 -24.243 8.437 -27.422 1.00 90.17 C \nANISOU 788 CG ASP A 109 10709 13478 10074 -33 -656 2584 C \nATOM 789 OD1 ASP A 109 -25.493 8.479 -27.456 1.00 92.83 O \nANISOU 789 OD1 ASP A 109 10969 13852 10450 -67 -683 2681 O \nATOM 790 OD2 ASP A 109 -23.572 7.609 -28.077 1.00 90.70 O \nANISOU 790 OD2 ASP A 109 10851 13571 10039 -66 -684 2515 O \nATOM 791 N HIS A 110 -22.177 9.765 -24.022 1.00 62.76 N \nANISOU 791 N HIS A 110 7350 9701 6795 208 -451 2317 N \nATOM 792 CA HIS A 110 -21.337 9.529 -22.858 1.00 58.23 C \nANISOU 792 CA HIS A 110 6858 9022 6247 271 -397 2172 C \nATOM 793 C HIS A 110 -21.565 10.621 -21.822 1.00 58.32 C \nANISOU 793 C HIS A 110 6815 8978 6364 324 -334 2198 C \nATOM 794 O HIS A 110 -20.872 10.679 -20.805 1.00 59.07 O \nANISOU 794 O HIS A 110 6962 8991 6490 374 -284 2095 O \nATOM 795 CB HIS A 110 -19.860 9.440 -23.259 1.00 54.92 C \nANISOU 795 CB HIS A 110 6507 8594 5767 280 -390 2097 C \nATOM 796 CG HIS A 110 -19.532 8.229 -24.082 1.00 50.95 C \nANISOU 796 CG HIS A 110 6073 8126 5161 235 -440 2045 C \nATOM 797 ND1 HIS A 110 -20.502 7.385 -24.588 1.00 51.61 N \nANISOU 797 ND1 HIS A 110 6148 8258 5201 184 -493 2078 N \nATOM 798 CD2 HIS A 110 -18.347 7.716 -24.482 1.00 46.73 C \nANISOU 798 CD2 HIS A 110 5613 7582 4559 234 -443 1964 C \nATOM 799 CE1 HIS A 110 -19.924 6.407 -25.260 1.00 50.23 C \nANISOU 799 CE1 HIS A 110 6045 8105 4937 152 -524 2017 C \nATOM 800 NE2 HIS A 110 -18.615 6.582 -25.206 1.00 47.94 N \nANISOU 800 NE2 HIS A 110 5805 7777 4631 183 -494 1948 N \nATOM 801 N CYS A 111 -22.554 11.474 -22.086 1.00 55.20 N \nANISOU 801 N CYS A 111 6313 8631 6029 309 -337 2342 N \nATOM 802 CA CYS A 111 -22.932 12.546 -21.165 1.00 49.70 C \nANISOU 802 CA CYS A 111 5553 7889 5444 356 -275 2386 C \nATOM 803 C CYS A 111 -23.242 12.010 -19.761 1.00 43.23 C \nANISOU 803 C CYS A 111 4785 6977 4665 393 -239 2276 C \nATOM 804 O CYS A 111 -24.125 11.186 -19.585 1.00 45.32 O \nANISOU 804 O CYS A 111 5058 7239 4922 371 -268 2264 O \nATOM 805 CB CYS A 111 -24.115 13.344 -21.711 1.00 35.51 C \nANISOU 805 CB CYS A 111 3624 6158 3710 326 -291 2566 C \nATOM 806 SG CYS A 111 -24.764 14.594 -20.569 1.00 61.31 S \nANISOU 806 SG CYS A 111 6804 9365 7128 382 -210 2632 S \nATOM 807 N ILE A 112 -22.501 12.507 -18.780 1.00 39.82 N \nANISOU 807 N ILE A 112 4384 6473 4274 446 -176 2198 N \nATOM 808 CA ILE A 112 -22.578 12.060 -17.397 1.00 42.51 C \nANISOU 808 CA ILE A 112 4779 6725 4647 479 -138 2085 C \nATOM 809 C ILE A 112 -23.440 13.001 -16.558 1.00 45.93 C \nANISOU 809 C ILE A 112 5136 7128 5186 508 -84 2152 C \nATOM 810 O ILE A 112 -23.420 12.950 -15.322 1.00 42.38 O \nANISOU 810 O ILE A 112 4722 6606 4775 540 -39 2069 O \nATOM 811 CB ILE A 112 -21.153 11.940 -16.768 1.00 38.68 C \nANISOU 811 CB ILE A 112 4380 6179 4138 513 -103 1950 C \nATOM 812 CG1 ILE A 112 -20.323 13.190 -17.048 1.00 39.42 C \nANISOU 812 CG1 ILE A 112 4437 6286 4257 539 -64 1999 C \nATOM 813 CG2 ILE A 112 -20.403 10.735 -17.330 1.00 34.79 C \nANISOU 813 CG2 ILE A 112 3972 5695 3553 488 -151 1861 C \nATOM 814 CD1 ILE A 112 -20.411 14.234 -15.986 1.00 41.67 C \nANISOU 814 CD1 ILE A 112 4683 6518 4631 585 9 2008 C \nATOM 815 N ILE A 113 -24.207 13.856 -17.231 1.00 50.93 N \nANISOU 815 N ILE A 113 5661 7819 5870 493 -89 2309 N \nATOM 816 CA ILE A 113 -24.992 14.859 -16.525 1.00 50.45 C \nANISOU 816 CA ILE A 113 5515 7730 5924 522 -30 2390 C \nATOM 817 C ILE A 113 -26.289 14.260 -16.012 1.00 50.03 C \nANISOU 817 C ILE A 113 5443 7660 5904 507 -44 2402 C \nATOM 818 O ILE A 113 -26.919 13.448 -16.689 1.00 52.11 O \nANISOU 818 O ILE A 113 5705 7973 6123 461 -109 2432 O \nATOM 819 CB ILE A 113 -25.256 16.082 -17.383 1.00 56.74 C \nANISOU 819 CB ILE A 113 6192 8586 6782 516 -21 2562 C \nATOM 820 CG1 ILE A 113 -25.263 17.342 -16.513 1.00 53.09 C \nANISOU 820 CG1 ILE A 113 5671 8069 6434 571 69 2599 C \nATOM 821 CG2 ILE A 113 -26.520 15.894 -18.206 1.00 66.27 C \nANISOU 821 CG2 ILE A 113 7310 9864 8007 465 -78 2700 C \nATOM 822 CD1 ILE A 113 -23.891 18.031 -16.437 1.00 48.84 C \nANISOU 822 CD1 ILE A 113 5169 7508 5879 608 112 2546 C \nATOM 823 N GLY A 114 -26.657 14.638 -14.792 1.00 47.05 N \nANISOU 823 N GLY A 114 5057 7213 5605 545 18 2374 N \nATOM 824 CA GLY A 114 -27.768 14.011 -14.103 1.00 44.27 C \nANISOU 824 CA GLY A 114 4706 6833 5283 536 12 2359 C \nATOM 825 C GLY A 114 -27.386 12.619 -13.620 1.00 43.57 C \nANISOU 825 C GLY A 114 4739 6708 5106 526 -22 2197 C \nATOM 826 O GLY A 114 -28.235 11.801 -13.273 1.00 43.73 O \nANISOU 826 O GLY A 114 4776 6716 5123 508 -47 2173 O \nATOM 827 N ARG A 115 -26.088 12.354 -13.613 1.00 41.75 N \nANISOU 827 N ARG A 115 4591 6460 4811 537 -21 2091 N \nATOM 828 CA ARG A 115 -25.565 11.079 -13.170 1.00 40.46 C \nANISOU 828 CA ARG A 115 4537 6258 4576 530 -47 1942 C \nATOM 829 C ARG A 115 -24.917 11.291 -11.803 1.00 43.18 C \nANISOU 829 C ARG A 115 4933 6523 4951 569 13 1833 C \nATOM 830 O ARG A 115 -24.844 12.428 -11.335 1.00 46.20 O \nANISOU 830 O ARG A 115 5269 6886 5399 601 72 1875 O \nATOM 831 CB ARG A 115 -24.542 10.575 -14.185 1.00 39.75 C \nANISOU 831 CB ARG A 115 4498 6208 4398 511 -91 1908 C \nATOM 832 CG ARG A 115 -24.919 9.290 -14.872 1.00 39.33 C \nANISOU 832 CG ARG A 115 4482 6188 4274 469 -161 1888 C \nATOM 833 CD ARG A 115 -25.369 9.440 -16.308 1.00 43.63 C \nANISOU 833 CD ARG A 115 4966 6826 4787 427 -212 2014 C \nATOM 834 NE ARG A 115 -26.144 8.252 -16.652 1.00 46.47 N \nANISOU 834 NE ARG A 115 5349 7208 5100 388 -270 2003 N \nATOM 835 CZ ARG A 115 -26.642 7.956 -17.848 1.00 46.98 C \nANISOU 835 CZ ARG A 115 5378 7353 5119 339 -329 2090 C \nATOM 836 NH1 ARG A 115 -26.464 8.758 -18.893 1.00 42.35 N \nANISOU 836 NH1 ARG A 115 4728 6840 4524 318 -344 2201 N \nATOM 837 NH2 ARG A 115 -27.322 6.823 -17.988 1.00 50.26 N \nANISOU 837 NH2 ARG A 115 5824 7779 5494 307 -375 2064 N \nATOM 838 N THR A 116 -24.472 10.215 -11.155 1.00 39.42 N \nANISOU 838 N THR A 116 4546 6000 4430 565 -1 1700 N \nATOM 839 CA THR A 116 -23.852 10.340 -9.832 1.00 36.29 C \nANISOU 839 CA THR A 116 4197 5532 4059 593 49 1597 C \nATOM 840 C THR A 116 -22.340 10.083 -9.860 1.00 43.52 C \nANISOU 840 C THR A 116 5180 6431 4927 600 49 1503 C \nATOM 841 O THR A 116 -21.844 9.157 -10.498 1.00 47.80 O \nANISOU 841 O THR A 116 5767 6988 5407 579 3 1459 O \nATOM 842 CB THR A 116 -24.516 9.436 -8.788 1.00 38.21 C \nANISOU 842 CB THR A 116 4481 5726 4310 584 42 1520 C \nATOM 843 OG1 THR A 116 -25.905 9.770 -8.699 1.00 44.59 O \nANISOU 843 OG1 THR A 116 5222 6546 5172 581 49 1611 O \nATOM 844 CG2 THR A 116 -23.850 9.588 -7.379 1.00 21.37 C \nANISOU 844 CG2 THR A 116 2396 3523 2202 607 91 1417 C \nATOM 845 N LEU A 117 -21.615 10.950 -9.174 1.00 42.39 N \nANISOU 845 N LEU A 117 5036 6253 4816 631 103 1477 N \nATOM 846 CA LEU A 117 -20.188 10.836 -9.023 1.00 35.53 C \nANISOU 846 CA LEU A 117 4223 5361 3917 640 111 1391 C \nATOM 847 C LEU A 117 -19.970 10.335 -7.601 1.00 33.57 C \nANISOU 847 C LEU A 117 4027 5043 3684 644 131 1281 C \nATOM 848 O LEU A 117 -20.512 10.911 -6.654 1.00 33.45 O \nANISOU 848 O LEU A 117 3993 4995 3720 660 172 1287 O \nATOM 849 CB LEU A 117 -19.571 12.221 -9.197 1.00 37.10 C \nANISOU 849 CB LEU A 117 4380 5570 4145 671 160 1446 C \nATOM 850 CG LEU A 117 -18.121 12.475 -8.761 1.00 36.71 C \nANISOU 850 CG LEU A 117 4376 5486 4085 690 187 1366 C \nATOM 851 CD1 LEU A 117 -17.119 11.731 -9.641 1.00 34.00 C \nANISOU 851 CD1 LEU A 117 4075 5167 3677 673 143 1326 C \nATOM 852 CD2 LEU A 117 -17.836 13.962 -8.766 1.00 35.73 C \nANISOU 852 CD2 LEU A 117 4203 5367 4007 724 243 1433 C \nATOM 853 N VAL A 118 -19.182 9.271 -7.455 1.00 27.33 N \nANISOU 853 N VAL A 118 3301 4230 2854 629 103 1185 N \nATOM 854 CA VAL A 118 -18.880 8.691 -6.155 1.00 24.25 C \nANISOU 854 CA VAL A 118 2959 3778 2478 626 114 1083 C \nATOM 855 C VAL A 118 -17.381 8.715 -5.851 1.00 27.78 C \nANISOU 855 C VAL A 118 3444 4197 2915 634 127 1012 C \nATOM 856 O VAL A 118 -16.556 8.443 -6.740 1.00 29.60 O \nANISOU 856 O VAL A 118 3685 4452 3108 631 106 1009 O \nATOM 857 CB VAL A 118 -19.326 7.206 -6.108 1.00 33.44 C \nANISOU 857 CB VAL A 118 4160 4930 3615 596 66 1031 C \nATOM 858 CG1 VAL A 118 -19.397 6.691 -4.661 1.00 34.49 C \nANISOU 858 CG1 VAL A 118 4329 5001 3775 588 78 947 C \nATOM 859 CG2 VAL A 118 -20.650 7.022 -6.822 1.00 30.23 C \nANISOU 859 CG2 VAL A 118 3719 4564 3202 582 37 1109 C \nATOM 860 N VAL A 119 -17.046 9.050 -4.601 1.00 25.15 N \nANISOU 860 N VAL A 119 3128 3813 2614 642 161 958 N \nATOM 861 CA VAL A 119 -15.726 8.803 -4.028 1.00 26.92 C \nANISOU 861 CA VAL A 119 3394 4001 2834 641 165 879 C \nATOM 862 C VAL A 119 -15.875 7.633 -3.035 1.00 30.40 C \nANISOU 862 C VAL A 119 3873 4396 3280 614 143 799 C \nATOM 863 O VAL A 119 -16.882 7.552 -2.322 1.00 29.54 O \nANISOU 863 O VAL A 119 3762 4269 3192 606 147 799 O \nATOM 864 CB VAL A 119 -15.103 10.061 -3.304 1.00 28.29 C \nANISOU 864 CB VAL A 119 3562 4147 3038 665 215 877 C \nATOM 865 CG1 VAL A 119 -16.041 10.651 -2.254 1.00 27.58 C \nANISOU 865 CG1 VAL A 119 3462 4027 2990 671 248 888 C \nATOM 866 CG2 VAL A 119 -13.788 9.706 -2.601 1.00 24.91 C \nANISOU 866 CG2 VAL A 119 3178 3678 2608 655 212 795 C \nATOM 867 N HIS A 120 -14.867 6.756 -2.961 1.00 29.10 N \nANISOU 867 N HIS A 120 3742 4213 3100 600 123 737 N \nATOM 868 CA HIS A 120 -15.017 5.491 -2.242 1.00 29.13 C \nANISOU 868 CA HIS A 120 3777 4182 3108 572 97 673 C \nATOM 869 C HIS A 120 -14.210 5.335 -0.965 1.00 32.81 C \nANISOU 869 C HIS A 120 4272 4596 3599 557 104 607 C \nATOM 870 O HIS A 120 -13.343 6.137 -0.653 1.00 37.00 O \nANISOU 870 O HIS A 120 4805 5114 4139 567 127 601 O \nATOM 871 CB HIS A 120 -14.743 4.316 -3.173 1.00 29.83 C \nANISOU 871 CB HIS A 120 3878 4291 3163 561 60 662 C \nATOM 872 CG HIS A 120 -15.861 4.044 -4.128 1.00 29.21 C \nANISOU 872 CG HIS A 120 3784 4254 3061 558 36 716 C \nATOM 873 ND1 HIS A 120 -16.850 3.117 -3.873 1.00 22.23 N \nANISOU 873 ND1 HIS A 120 2910 3359 2178 539 12 703 N \nATOM 874 CD2 HIS A 120 -16.171 4.604 -5.318 1.00 28.31 C \nANISOU 874 CD2 HIS A 120 3643 4192 2922 568 30 789 C \nATOM 875 CE1 HIS A 120 -17.704 3.103 -4.873 1.00 16.36 C \nANISOU 875 CE1 HIS A 120 2147 2659 1409 537 -10 763 C \nATOM 876 NE2 HIS A 120 -17.322 4.005 -5.757 1.00 26.50 N \nANISOU 876 NE2 HIS A 120 3408 3983 2677 553 0 819 N \nATOM 877 N GLU A 121 -14.526 4.272 -0.239 1.00 32.95 N \nANISOU 877 N GLU A 121 4310 4583 3626 530 82 561 N \nATOM 878 CA GLU A 121 -13.877 3.921 1.010 1.00 33.12 C \nANISOU 878 CA GLU A 121 4358 4557 3671 503 79 503 C \nATOM 879 C GLU A 121 -12.407 3.542 0.803 1.00 32.23 C \nANISOU 879 C GLU A 121 4256 4439 3551 500 72 476 C \nATOM 880 O GLU A 121 -11.547 3.857 1.621 1.00 30.56 O \nANISOU 880 O GLU A 121 4057 4199 3355 485 78 452 O \nATOM 881 CB GLU A 121 -14.631 2.740 1.616 1.00 38.32 C \nANISOU 881 CB GLU A 121 5030 5192 4338 474 53 471 C \nATOM 882 CG GLU A 121 -13.971 2.058 2.793 1.00 39.92 C \nANISOU 882 CG GLU A 121 5256 5350 4561 437 39 418 C \nATOM 883 CD GLU A 121 -14.527 0.643 3.016 1.00 41.92 C \nANISOU 883 CD GLU A 121 5519 5590 4819 413 12 391 C \nATOM 884 OE1 GLU A 121 -15.526 0.296 2.345 1.00 43.68 O \nANISOU 884 OE1 GLU A 121 5733 5835 5028 426 4 412 O \nATOM 885 OE2 GLU A 121 -13.963 -0.114 3.844 1.00 38.42 O \nANISOU 885 OE2 GLU A 121 5090 5116 4391 380 -3 354 O \nATOM 886 N LYS A 122 -12.121 2.870 -0.300 1.00 30.45 N \nANISOU 886 N LYS A 122 4026 4243 3301 511 58 485 N \nATOM 887 CA LYS A 122 -10.780 2.339 -0.515 1.00 32.14 C \nANISOU 887 CA LYS A 122 4250 4453 3510 508 52 459 C \nATOM 888 C LYS A 122 -10.245 2.619 -1.913 1.00 30.53 C \nANISOU 888 C LYS A 122 4035 4291 3275 536 55 492 C \nATOM 889 O LYS A 122 -10.931 3.206 -2.775 1.00 30.46 O \nANISOU 889 O LYS A 122 4009 4319 3245 554 59 540 O \nATOM 890 CB LYS A 122 -10.760 0.828 -0.260 1.00 33.57 C \nANISOU 890 CB LYS A 122 4446 4615 3696 485 26 422 C \nATOM 891 CG LYS A 122 -11.257 0.431 1.125 1.00 35.39 C \nANISOU 891 CG LYS A 122 4687 4804 3956 451 18 391 C \nATOM 892 CD LYS A 122 -11.259 -1.077 1.337 1.00 39.47 C \nANISOU 892 CD LYS A 122 5214 5305 4478 430 -5 360 C \nATOM 893 CE LYS A 122 -11.947 -1.786 0.184 1.00 45.41 C \nANISOU 893 CE LYS A 122 5964 6087 5204 448 -17 376 C \nATOM 894 NZ LYS A 122 -12.299 -3.195 0.508 1.00 47.09 N \nANISOU 894 NZ LYS A 122 6187 6280 5425 429 -38 348 N \nATOM 895 N ALA A 123 -9.017 2.171 -2.135 1.00 22.82 N \nANISOU 895 N ALA A 123 3066 3311 2293 536 52 471 N \nATOM 896 CA ALA A 123 -8.387 2.338 -3.433 1.00 24.31 C \nANISOU 896 CA ALA A 123 3248 3537 2450 559 52 498 C \nATOM 897 C ALA A 123 -9.099 1.526 -4.490 1.00 25.34 C \nANISOU 897 C ALA A 123 3380 3699 2548 560 28 517 C \nATOM 898 O ALA A 123 -9.546 0.401 -4.247 1.00 27.59 O \nANISOU 898 O ALA A 123 3677 3970 2837 544 9 492 O \nATOM 899 CB ALA A 123 -6.916 1.948 -3.372 1.00 19.98 C \nANISOU 899 CB ALA A 123 2710 2976 1906 558 53 469 C \nATOM 900 N ASP A 124 -9.195 2.103 -5.675 1.00 28.30 N \nANISOU 900 N ASP A 124 3744 4119 2890 575 27 565 N \nATOM 901 CA ASP A 124 -9.662 1.389 -6.855 1.00 20.48 C \nANISOU 901 CA ASP A 124 2759 3165 1859 569 -3 591 C \nATOM 902 C ASP A 124 -8.487 0.612 -7.432 1.00 15.56 C \nANISOU 902 C ASP A 124 2152 2544 1218 572 -11 567 C \nATOM 903 O ASP A 124 -7.500 1.222 -7.806 1.00 14.02 O \nANISOU 903 O ASP A 124 1953 2360 1015 586 3 576 O \nATOM 904 CB ASP A 124 -10.096 2.430 -7.864 1.00 19.94 C \nANISOU 904 CB ASP A 124 2670 3146 1761 579 -3 659 C \nATOM 905 CG ASP A 124 -10.686 1.831 -9.124 1.00 21.74 C \nANISOU 905 CG ASP A 124 2905 3418 1940 565 -39 696 C \nATOM 906 OD1 ASP A 124 -10.363 0.682 -9.501 1.00 24.21 O \nANISOU 906 OD1 ASP A 124 3240 3728 2232 554 -61 669 O \nATOM 907 OD2 ASP A 124 -11.500 2.532 -9.729 1.00 21.90 O \nANISOU 907 OD2 ASP A 124 2904 3475 1940 564 -46 758 O \nATOM 908 N ASP A 125 -8.576 -0.719 -7.522 1.00 16.84 N \nANISOU 908 N ASP A 125 2331 2696 1372 559 -33 540 N \nATOM 909 CA ASP A 125 -7.468 -1.489 -8.122 1.00 13.77 C \nANISOU 909 CA ASP A 125 1956 2311 965 563 -39 521 C \nATOM 910 C ASP A 125 -7.437 -1.515 -9.689 1.00 25.46 C \nANISOU 910 C ASP A 125 3444 3843 2385 560 -61 563 C \nATOM 911 O ASP A 125 -6.676 -2.253 -10.296 1.00 24.86 O \nANISOU 911 O ASP A 125 3384 3773 2287 560 -71 550 O \nATOM 912 CB ASP A 125 -7.294 -2.886 -7.491 1.00 13.18 C \nANISOU 912 CB ASP A 125 1895 2201 912 553 -47 473 C \nATOM 913 CG ASP A 125 -8.454 -3.879 -7.801 1.00 32.87 C \nANISOU 913 CG ASP A 125 4400 4702 3387 536 -75 476 C \nATOM 914 OD1 ASP A 125 -9.093 -3.822 -8.897 1.00 30.34 O \nANISOU 914 OD1 ASP A 125 4084 4422 3021 529 -98 515 O \nATOM 915 OD2 ASP A 125 -8.693 -4.761 -6.930 1.00 28.35 O \nANISOU 915 OD2 ASP A 125 3832 4094 2844 528 -77 439 O \nATOM 916 N LEU A 126 -8.240 -0.690 -10.341 1.00 20.66 N \nANISOU 916 N LEU A 126 2826 3273 1750 556 -71 616 N \nATOM 917 CA LEU A 126 -8.094 -0.533 -11.785 1.00 26.10 C \nANISOU 917 CA LEU A 126 3523 4014 2380 548 -93 662 C \nATOM 918 C LEU A 126 -8.214 -1.854 -12.576 1.00 22.32 C \nANISOU 918 C LEU A 126 3073 3550 1858 526 -128 654 C \nATOM 919 O LEU A 126 -7.577 -2.012 -13.603 1.00 23.66 O \nANISOU 919 O LEU A 126 3260 3750 1982 518 -141 668 O \nATOM 920 CB LEU A 126 -6.743 0.117 -12.107 1.00 25.08 C \nANISOU 920 CB LEU A 126 3392 3892 2247 566 -72 662 C \nATOM 921 CG LEU A 126 -6.286 1.402 -11.395 1.00 26.14 C \nANISOU 921 CG LEU A 126 3502 4010 2420 589 -35 665 C \nATOM 922 CD1 LEU A 126 -4.916 1.829 -11.871 1.00 16.13 C \nANISOU 922 CD1 LEU A 126 2237 2751 1141 604 -20 664 C \nATOM 923 CD2 LEU A 126 -7.283 2.545 -11.520 1.00 16.52 C \nANISOU 923 CD2 LEU A 126 2258 2819 1199 591 -31 721 C \nATOM 924 N GLY A 127 -9.031 -2.790 -12.102 1.00 19.88 N \nANISOU 924 N GLY A 127 2771 3220 1561 513 -142 631 N \nATOM 925 CA GLY A 127 -9.211 -4.075 -12.767 1.00 18.21 C \nANISOU 925 CA GLY A 127 2588 3019 1311 491 -174 622 C \nATOM 926 C GLY A 127 -8.104 -5.102 -12.527 1.00 20.65 C \nANISOU 926 C GLY A 127 2912 3299 1635 500 -164 570 C \nATOM 927 O GLY A 127 -8.263 -6.260 -12.817 1.00 19.70 O \nANISOU 927 O GLY A 127 2812 3178 1496 485 -184 554 O \nATOM 928 N LYS A 128 -6.987 -4.680 -11.953 1.00 28.05 N \nANISOU 928 N LYS A 128 3837 4211 2610 525 -131 546 N \nATOM 929 CA LYS A 128 -5.838 -5.556 -11.725 1.00 31.94 C \nANISOU 929 CA LYS A 128 4339 4678 3119 536 -119 503 C \nATOM 930 C LYS A 128 -5.905 -6.399 -10.417 1.00 32.32 C \nANISOU 930 C LYS A 128 4381 4674 3226 543 -107 455 C \nATOM 931 O LYS A 128 -4.913 -7.029 -10.013 1.00 29.78 O \nANISOU 931 O LYS A 128 4061 4326 2928 555 -93 423 O \nATOM 932 CB LYS A 128 -4.540 -4.714 -11.776 1.00 33.58 C \nANISOU 932 CB LYS A 128 4538 4885 3336 557 -93 504 C \nATOM 933 CG LYS A 128 -4.424 -3.796 -13.007 1.00 37.36 C \nANISOU 933 CG LYS A 128 5021 5414 3759 551 -103 554 C \nATOM 934 CD LYS A 128 -2.958 -3.466 -13.356 0.70 42.28 C \nANISOU 934 CD LYS A 128 5647 6040 4378 568 -85 549 C \nATOM 935 CE LYS A 128 -2.255 -2.577 -12.323 0.70 45.64 C \nANISOU 935 CE LYS A 128 6048 6434 4859 594 -49 532 C \nATOM 936 NZ LYS A 128 -2.580 -1.107 -12.394 1.00 49.70 N \nANISOU 936 NZ LYS A 128 6544 6968 5372 600 -38 570 N \nATOM 937 N GLY A 129 -7.068 -6.428 -9.774 1.00 29.42 N \nANISOU 937 N GLY A 129 4007 4294 2878 532 -113 454 N \nATOM 938 CA GLY A 129 -7.239 -7.164 -8.527 1.00 32.50 C \nANISOU 938 CA GLY A 129 4392 4637 3318 532 -104 413 C \nATOM 939 C GLY A 129 -7.241 -8.696 -8.491 1.00 30.84 C \nANISOU 939 C GLY A 129 4197 4412 3110 527 -116 384 C \nATOM 940 O GLY A 129 -6.920 -9.269 -7.449 1.00 28.68 O \nANISOU 940 O GLY A 129 3918 4099 2881 529 -104 349 O \nATOM 941 N GLY A 130 -7.623 -9.365 -9.580 1.00 26.96 N \nANISOU 941 N GLY A 130 3723 3951 2570 515 -143 400 N \nATOM 942 CA GLY A 130 -7.567 -10.821 -9.632 1.00 13.53 C \nANISOU 942 CA GLY A 130 2036 2237 867 512 -154 374 C \nATOM 943 C GLY A 130 -8.775 -11.525 -9.022 1.00 19.92 C \nANISOU 943 C GLY A 130 2846 3028 1695 499 -167 362 C \nATOM 944 O GLY A 130 -8.765 -12.729 -8.814 1.00 18.10 O \nANISOU 944 O GLY A 130 2623 2779 1475 499 -171 336 O \nATOM 945 N ASN A 131 -9.819 -10.769 -8.704 1.00 24.96 N \nANISOU 945 N ASN A 131 3476 3670 2339 488 -172 380 N \nATOM 946 CA ASN A 131 -11.105 -11.373 -8.338 1.00 29.81 C \nANISOU 946 CA ASN A 131 4092 4274 2960 472 -189 377 C \nATOM 947 C ASN A 131 -12.206 -10.828 -9.230 1.00 32.16 C \nANISOU 947 C ASN A 131 4396 4614 3209 451 -218 424 C \nATOM 948 O ASN A 131 -11.944 -9.974 -10.073 1.00 32.44 O \nANISOU 948 O ASN A 131 4433 4685 3208 449 -223 459 O \nATOM 949 CB ASN A 131 -11.462 -11.206 -6.841 1.00 28.95 C \nANISOU 949 CB ASN A 131 3969 4121 2911 474 -169 350 C \nATOM 950 CG ASN A 131 -11.403 -9.757 -6.366 1.00 30.39 C \nANISOU 950 CG ASN A 131 4135 4302 3111 478 -151 365 C \nATOM 951 OD1 ASN A 131 -11.527 -8.824 -7.158 1.00 29.26 O \nANISOU 951 OD1 ASN A 131 3988 4193 2935 479 -156 403 O \nATOM 952 ND2 ASN A 131 -11.219 -9.567 -5.056 1.00 26.64 N \nANISOU 952 ND2 ASN A 131 3650 3787 2684 477 -130 338 N \nATOM 953 N GLU A 132 -13.424 -11.335 -9.041 1.00 37.50 N \nANISOU 953 N GLU A 132 5093 5168 3985 561 -769 904 N \nATOM 954 CA AGLU A 132 -14.529 -10.924 -9.895 0.50 33.63 C \nANISOU 954 CA AGLU A 132 4633 4602 3543 545 -883 957 C \nATOM 955 CA BGLU A 132 -14.607 -10.964 -9.818 0.50 33.24 C \nANISOU 955 CA BGLU A 132 4581 4545 3504 547 -884 957 C \nATOM 956 C GLU A 132 -14.960 -9.500 -9.557 1.00 32.24 C \nANISOU 956 C GLU A 132 4433 4376 3442 566 -841 1003 C \nATOM 957 O GLU A 132 -15.363 -8.755 -10.449 1.00 36.99 O \nANISOU 957 O GLU A 132 5042 4984 4028 571 -874 1044 O \nATOM 958 CB AGLU A 132 -15.693 -11.922 -9.842 0.50 32.42 C \nANISOU 958 CB AGLU A 132 4468 4371 3481 547 -950 948 C \nATOM 959 CB BGLU A 132 -15.766 -11.903 -9.425 0.50 32.04 C \nANISOU 959 CB BGLU A 132 4408 4303 3463 557 -932 946 C \nATOM 960 CG AGLU A 132 -16.940 -11.515 -10.627 0.50 33.75 C \nANISOU 960 CG AGLU A 132 4686 4479 3660 635 -994 928 C \nATOM 961 CG BGLU A 132 -17.152 -11.571 -9.968 0.50 33.10 C \nANISOU 961 CG BGLU A 132 4583 4362 3631 648 -967 924 C \nATOM 962 CD AGLU A 132 -16.736 -11.433 -12.147 0.50 33.79 C \nANISOU 962 CD AGLU A 132 4732 4560 3546 637 -1048 931 C \nATOM 963 CD BGLU A 132 -18.236 -12.566 -9.523 0.50 35.41 C \nANISOU 963 CD BGLU A 132 4814 4682 3956 761 -897 907 C \nATOM 964 OE1AGLU A 132 -15.626 -11.752 -12.626 0.50 29.46 O \nANISOU 964 OE1AGLU A 132 4190 4075 2930 515 -1081 946 O \nATOM 965 OE1BGLU A 132 -17.908 -13.589 -8.887 0.50 37.36 O \nANISOU 965 OE1BGLU A 132 4895 4958 4343 557 -913 1023 O \nATOM 966 OE2AGLU A 132 -17.706 -11.047 -12.857 0.50 33.47 O \nANISOU 966 OE2AGLU A 132 4633 4578 3505 701 -1041 995 O \nATOM 967 OE2BGLU A 132 -19.427 -12.334 -9.813 0.50 36.88 O \nANISOU 967 OE2BGLU A 132 4939 4848 4225 754 -924 991 O \nATOM 968 N GLU A 133 -14.809 -9.105 -8.302 1.00 29.65 N \nANISOU 968 N GLU A 133 4049 4023 3192 570 -748 1006 N \nATOM 969 CA GLU A 133 -15.181 -7.775 -7.863 1.00 28.40 C \nANISOU 969 CA GLU A 133 3834 3830 3129 560 -690 1066 C \nATOM 970 C GLU A 133 -14.330 -6.722 -8.558 1.00 27.55 C \nANISOU 970 C GLU A 133 3722 3805 2941 524 -663 1104 C \nATOM 971 O GLU A 133 -14.803 -5.635 -8.899 1.00 26.94 O \nANISOU 971 O GLU A 133 3608 3707 2920 500 -665 1172 O \nATOM 972 CB GLU A 133 -15.013 -7.672 -6.343 1.00 28.08 C \nANISOU 972 CB GLU A 133 3737 3755 3176 564 -590 1050 C \nATOM 973 CG GLU A 133 -15.734 -6.480 -5.717 1.00 29.46 C \nANISOU 973 CG GLU A 133 3839 3860 3495 539 -539 1107 C \nATOM 974 CD GLU A 133 -17.235 -6.508 -5.979 1.00 38.41 C \nANISOU 974 CD GLU A 133 4956 4899 4738 539 -601 1131 C \nATOM 975 OE1 GLU A 133 -17.882 -7.523 -5.631 1.00 44.88 O \nANISOU 975 OE1 GLU A 133 5793 5668 5591 571 -628 1085 O \nATOM 976 OE2 GLU A 133 -17.768 -5.531 -6.548 1.00 40.55 O \nANISOU 976 OE2 GLU A 133 5192 5154 5062 502 -619 1196 O \nATOM 977 N SER A 134 -13.064 -7.063 -8.768 1.00 23.28 N \nANISOU 977 N SER A 134 3211 3360 2274 515 -631 1059 N \nATOM 978 CA SER A 134 -12.124 -6.159 -9.389 1.00 26.77 C \nANISOU 978 CA SER A 134 3654 3885 2630 483 -596 1078 C \nATOM 979 C SER A 134 -12.585 -5.804 -10.798 1.00 30.88 C \nANISOU 979 C SER A 134 4209 4411 3111 468 -687 1119 C \nATOM 980 O SER A 134 -12.284 -4.722 -11.290 1.00 32.98 O \nANISOU 980 O SER A 134 4458 4713 3361 438 -670 1167 O \nATOM 981 CB SER A 134 -10.731 -6.782 -9.448 1.00 29.79 C \nANISOU 981 CB SER A 134 4064 4369 2884 482 -544 1002 C \nATOM 982 OG SER A 134 -9.748 -5.818 -9.766 1.00 30.88 O \nANISOU 982 OG SER A 134 4193 4578 2961 453 -489 1011 O \nATOM 983 N THR A 135 -13.320 -6.707 -11.441 1.00 31.81 N \nANISOU 983 N THR A 135 4372 4498 3217 491 -781 1100 N \nATOM 984 CA THR A 135 -13.854 -6.411 -12.768 1.00 39.08 C \nANISOU 984 CA THR A 135 5317 5431 4102 489 -860 1137 C \nATOM 985 C THR A 135 -15.188 -5.646 -12.744 1.00 36.56 C \nANISOU 985 C THR A 135 4933 5042 3918 489 -877 1218 C \nATOM 986 O THR A 135 -15.680 -5.237 -13.795 1.00 38.43 O \nANISOU 986 O THR A 135 5163 5296 4144 474 -931 1267 O \nATOM 987 CB THR A 135 -13.970 -7.675 -13.633 1.00 44.03 C \nANISOU 987 CB THR A 135 6017 6071 4641 511 -949 1079 C \nATOM 988 OG1 THR A 135 -14.708 -8.675 -12.918 1.00 46.14 O \nANISOU 988 OG1 THR A 135 6288 6266 4978 546 -975 1046 O \nATOM 989 CG2 THR A 135 -12.582 -8.204 -13.959 1.00 42.13 C \nANISOU 989 CG2 THR A 135 5820 5915 4274 470 -928 1020 C \nATOM 990 N LYS A 136 -15.757 -5.443 -11.558 1.00 31.60 N \nANISOU 990 N LYS A 136 4248 4334 3423 491 -829 1235 N \nATOM 991 CA LYS A 136 -16.992 -4.649 -11.440 1.00 33.95 C \nANISOU 991 CA LYS A 136 4474 4552 3874 463 -838 1309 C \nATOM 992 C LYS A 136 -16.767 -3.261 -10.844 1.00 31.14 C \nANISOU 992 C LYS A 136 4052 4177 3604 414 -767 1368 C \nATOM 993 O LYS A 136 -17.242 -2.255 -11.371 1.00 27.78 O \nANISOU 993 O LYS A 136 3583 3733 3237 369 -788 1441 O \nATOM 994 CB LYS A 136 -18.048 -5.380 -10.609 1.00 35.81 C \nANISOU 994 CB LYS A 136 4686 4695 4226 489 -841 1284 C \nATOM 995 CG LYS A 136 -18.519 -6.697 -11.201 1.00 40.85 C \nANISOU 995 CG LYS A 136 5373 5343 4803 537 -912 1238 C \nATOM 996 CD LYS A 136 -19.402 -7.422 -10.209 1.00 47.15 C \nANISOU 996 CD LYS A 136 6147 6056 5713 561 -897 1207 C \nATOM 997 CE LYS A 136 -19.123 -8.924 -10.214 1.00 50.41 C \nANISOU 997 CE LYS A 136 6622 6503 6028 628 -921 1127 C \nATOM 998 NZ LYS A 136 -19.093 -9.464 -8.815 1.00 49.61 N \nANISOU 998 NZ LYS A 136 6513 6344 5991 652 -864 1075 N \nATOM 999 N THR A 137 -16.037 -3.213 -9.734 1.00 32.97 N \nANISOU 999 N THR A 137 4271 4413 3845 420 -683 1336 N \nATOM 1000 CA THR A 137 -15.893 -1.977 -8.982 1.00 29.76 C \nANISOU 1000 CA THR A 137 3794 3981 3534 380 -607 1383 C \nATOM 1001 C THR A 137 -14.450 -1.671 -8.682 1.00 30.56 C \nANISOU 1001 C THR A 137 3906 4170 3534 376 -531 1361 C \nATOM 1002 O THR A 137 -14.154 -0.693 -8.013 1.00 32.44 O \nANISOU 1002 O THR A 137 4089 4402 3835 349 -457 1392 O \nATOM 1003 CB THR A 137 -16.647 -2.055 -7.660 1.00 28.52 C \nANISOU 1003 CB THR A 137 3581 3724 3529 384 -558 1368 C \nATOM 1004 OG1 THR A 137 -16.079 -3.091 -6.848 1.00 30.21 O \nANISOU 1004 OG1 THR A 137 3827 3957 3694 427 -518 1293 O \nATOM 1005 CG2 THR A 137 -18.107 -2.362 -7.908 1.00 28.43 C \nANISOU 1005 CG2 THR A 137 3553 3625 3623 381 -626 1381 C \nATOM 1006 N GLY A 138 -13.556 -2.515 -9.178 1.00 32.48 N \nANISOU 1006 N GLY A 138 4219 4498 3626 401 -546 1301 N \nATOM 1007 CA GLY A 138 -12.152 -2.400 -8.859 1.00 31.85 C \nANISOU 1007 CA GLY A 138 4148 4507 3447 397 -467 1261 C \nATOM 1008 C GLY A 138 -11.890 -2.492 -7.360 1.00 31.20 C \nANISOU 1008 C GLY A 138 4020 4402 3430 413 -369 1231 C \nATOM 1009 O GLY A 138 -10.860 -2.001 -6.875 1.00 38.23 O \nANISOU 1009 O GLY A 138 4890 5355 4282 404 -282 1215 O \nATOM 1010 N ASN A 139 -12.820 -3.101 -6.625 1.00 22.13 N \nANISOU 1010 N ASN A 139 2855 3168 2385 437 -381 1220 N \nATOM 1011 CA ASN A 139 -12.645 -3.333 -5.185 1.00 20.79 C \nANISOU 1011 CA ASN A 139 2645 2974 2280 457 -289 1185 C \nATOM 1012 C ASN A 139 -12.595 -2.061 -4.370 1.00 22.33 C \nANISOU 1012 C ASN A 139 2763 3144 2576 425 -203 1231 C \nATOM 1013 O ASN A 139 -12.021 -2.055 -3.290 1.00 23.44 O \nANISOU 1013 O ASN A 139 2873 3303 2731 438 -107 1199 O \nATOM 1014 CB ASN A 139 -11.398 -4.191 -4.871 1.00 21.01 C \nANISOU 1014 CB ASN A 139 2707 3097 2180 489 -234 1105 C \nATOM 1015 CG ASN A 139 -11.549 -5.640 -5.329 1.00 29.60 C \nANISOU 1015 CG ASN A 139 3857 4190 3201 522 -307 1047 C \nATOM 1016 OD1 ASN A 139 -12.354 -6.380 -4.777 1.00 34.48 O \nANISOU 1016 OD1 ASN A 139 4473 4733 3895 546 -331 1031 O \nATOM 1017 ND2 ASN A 139 -10.783 -6.042 -6.356 1.00 27.43 N \nANISOU 1017 ND2 ASN A 139 3636 3998 2788 517 -342 1012 N \nATOM 1018 N ALA A 140 -13.219 -0.994 -4.873 1.00 26.95 N \nANISOU 1018 N ALA A 140 3316 3686 3239 384 -235 1302 N \nATOM 1019 CA ALA A 140 -13.146 0.310 -4.213 1.00 27.35 C \nANISOU 1019 CA ALA A 140 3291 3713 3387 348 -160 1346 C \nATOM 1020 C ALA A 140 -13.936 0.446 -2.892 1.00 31.01 C \nANISOU 1020 C ALA A 140 3687 4078 4019 344 -103 1336 C \nATOM 1021 O ALA A 140 -13.722 1.397 -2.142 1.00 33.16 O \nANISOU 1021 O ALA A 140 3895 4338 4366 320 -25 1352 O \nATOM 1022 CB ALA A 140 -13.513 1.404 -5.169 1.00 23.91 C \nANISOU 1022 CB ALA A 140 2839 3266 2982 303 -211 1422 C \nATOM 1023 N GLY A 141 -14.828 -0.498 -2.600 1.00 30.21 N \nANISOU 1023 N GLY A 141 3597 3907 3974 364 -142 1301 N \nATOM 1024 CA GLY A 141 -15.519 -0.509 -1.315 1.00 32.16 C \nANISOU 1024 CA GLY A 141 3785 4070 4366 357 -85 1272 C \nATOM 1025 C GLY A 141 -16.774 0.346 -1.197 1.00 36.63 C \nANISOU 1025 C GLY A 141 4284 4537 5097 311 -104 1306 C \nATOM 1026 O GLY A 141 -17.500 0.579 -2.180 1.00 38.33 O \nANISOU 1026 O GLY A 141 4508 4723 5331 293 -189 1348 O \nATOM 1027 N SER A 142 -17.048 0.828 0.011 1.00 33.96 N \nANISOU 1027 N SER A 142 3873 4152 4879 290 -24 1285 N \nATOM 1028 CA ASER A 142 -18.267 1.600 0.255 0.50 30.24 C \nANISOU 1028 CA ASER A 142 3329 3593 4568 245 -36 1301 C \nATOM 1029 CA BSER A 142 -18.276 1.580 0.248 0.50 30.23 C \nANISOU 1029 CA BSER A 142 3329 3592 4566 246 -38 1301 C \nATOM 1030 C SER A 142 -18.277 2.879 -0.562 1.00 34.61 C \nANISOU 1030 C SER A 142 3853 4152 5146 212 -64 1376 C \nATOM 1031 O SER A 142 -17.291 3.213 -1.230 1.00 33.13 O \nANISOU 1031 O SER A 142 3700 4038 4851 219 -65 1413 O \nATOM 1032 CB ASER A 142 -18.397 1.962 1.736 0.50 25.35 C \nANISOU 1032 CB ASER A 142 2632 2943 4058 229 63 1257 C \nATOM 1033 CB BSER A 142 -18.489 1.851 1.750 0.50 25.17 C \nANISOU 1033 CB BSER A 142 2611 2915 4037 229 58 1252 C \nATOM 1034 OG ASER A 142 -18.062 0.867 2.549 0.50 22.76 O \nANISOU 1034 OG ASER A 142 2332 2631 3686 258 106 1192 O \nATOM 1035 OG BSER A 142 -17.685 2.917 2.226 0.50 21.12 O \nANISOU 1035 OG BSER A 142 2045 2439 3539 220 140 1269 O \nATOM 1036 N ARG A 143 -19.399 3.595 -0.499 1.00 37.79 N \nANISOU 1036 N ARG A 143 4190 4480 5687 174 -87 1395 N \nATOM 1037 CA ARG A 143 -19.542 4.896 -1.126 1.00 32.39 C \nANISOU 1037 CA ARG A 143 3463 3789 5054 139 -110 1463 C \nATOM 1038 C ARG A 143 -19.604 5.862 0.025 1.00 27.94 C \nANISOU 1038 C ARG A 143 2806 3199 4611 120 -24 1444 C \nATOM 1039 O ARG A 143 -20.562 5.856 0.770 1.00 32.28 O \nANISOU 1039 O ARG A 143 3298 3690 5278 107 -11 1408 O \nATOM 1040 CB ARG A 143 -20.828 4.940 -1.957 1.00 32.97 C \nANISOU 1040 CB ARG A 143 3529 3803 5196 116 -206 1497 C \nATOM 1041 CG ARG A 143 -21.077 3.651 -2.735 1.00 24.30 C \nANISOU 1041 CG ARG A 143 2514 2714 4004 144 -285 1483 C \nATOM 1042 CD ARG A 143 -22.129 3.777 -3.818 1.00 30.26 C \nANISOU 1042 CD ARG A 143 3269 3431 4799 123 -385 1531 C \nATOM 1043 NE ARG A 143 -22.129 2.577 -4.658 1.00 33.09 N \nANISOU 1043 NE ARG A 143 3712 3819 5043 157 -457 1519 N \nATOM 1044 CZ ARG A 143 -23.018 2.308 -5.606 1.00 26.24 C \nANISOU 1044 CZ ARG A 143 2858 2925 4184 148 -547 1547 C \nATOM 1045 NH1 ARG A 143 -23.998 3.150 -5.863 1.00 27.46 N \nANISOU 1045 NH1 ARG A 143 2950 3025 4459 105 -579 1592 N \nATOM 1046 NH2 ARG A 143 -22.932 1.190 -6.295 1.00 22.61 N \nANISOU 1046 NH2 ARG A 143 2475 2500 3617 184 -605 1528 N \nATOM 1047 N LEU A 144 -18.553 6.653 0.204 1.00 28.35 N \nANISOU 1047 N LEU A 144 2844 3302 4627 124 36 1461 N \nATOM 1048 CA LEU A 144 -18.450 7.585 1.329 1.00 30.15 C \nANISOU 1048 CA LEU A 144 2985 3516 4955 120 121 1434 C \nATOM 1049 C LEU A 144 -19.318 8.853 1.171 1.00 35.77 C \nANISOU 1049 C LEU A 144 3618 4171 5801 88 93 1473 C \nATOM 1050 O LEU A 144 -19.843 9.393 2.158 1.00 36.99 O \nANISOU 1050 O LEU A 144 3691 4288 6076 90 138 1435 O \nATOM 1051 CB LEU A 144 -16.976 7.975 1.558 1.00 29.64 C \nANISOU 1051 CB LEU A 144 2939 3529 4794 144 190 1433 C \nATOM 1052 CG LEU A 144 -16.011 6.829 1.875 1.00 34.18 C \nANISOU 1052 CG LEU A 144 3579 4170 5239 182 233 1388 C \nATOM 1053 CD1 LEU A 144 -14.698 7.346 2.481 1.00 33.14 C \nANISOU 1053 CD1 LEU A 144 3443 4102 5045 211 316 1363 C \nATOM 1054 CD2 LEU A 144 -16.686 5.791 2.807 1.00 25.31 C \nANISOU 1054 CD2 LEU A 144 2441 3004 4170 194 256 1321 C \nATOM 1055 N ALA A 145 -19.435 9.328 -0.070 1.00 34.47 N \nANISOU 1055 N ALA A 145 3479 4007 5612 65 17 1547 N \nATOM 1056 CA ALA A 145 -20.224 10.500 -0.397 1.00 34.77 C \nANISOU 1056 CA ALA A 145 3450 3995 5768 34 -20 1594 C \nATOM 1057 C ALA A 145 -20.405 10.593 -1.906 1.00 35.65 C \nANISOU 1057 C ALA A 145 3608 4112 5824 10 -119 1672 C \nATOM 1058 O ALA A 145 -19.540 10.143 -2.670 1.00 38.56 O \nANISOU 1058 O ALA A 145 4056 4545 6050 19 -140 1697 O \nATOM 1059 CB ALA A 145 -19.552 11.748 0.113 1.00 40.60 C \nANISOU 1059 CB ALA A 145 4138 4749 6541 40 43 1600 C \nATOM 1060 N CYS A 146 -21.518 11.199 -2.323 1.00 26.59 N \nANISOU 1060 N CYS A 146 2410 2905 4790 -19 -178 1710 N \nATOM 1061 CA CYS A 146 -21.930 11.216 -3.710 1.00 26.16 C \nANISOU 1061 CA CYS A 146 2391 2846 4701 -42 -279 1780 C \nATOM 1062 C CYS A 146 -22.758 12.472 -3.984 1.00 31.31 C \nANISOU 1062 C CYS A 146 2963 3445 5488 -76 -315 1833 C \nATOM 1063 O CYS A 146 -23.165 13.158 -3.052 1.00 28.52 O \nANISOU 1063 O CYS A 146 2527 3051 5257 -76 -266 1805 O \nATOM 1064 CB CYS A 146 -22.775 9.971 -4.019 1.00 28.23 C \nANISOU 1064 CB CYS A 146 2695 3084 4949 -34 -338 1755 C \nATOM 1065 SG CYS A 146 -24.274 9.783 -3.000 1.00 47.28 S \nANISOU 1065 SG CYS A 146 5024 5409 7529 -42 -327 1697 S \nATOM 1066 N GLY A 147 -23.001 12.773 -5.258 1.00 29.28 N \nANISOU 1066 N GLY A 147 2728 3190 5207 -102 -401 1908 N \nATOM 1067 CA GLY A 147 -23.908 13.845 -5.621 1.00 26.19 C \nANISOU 1067 CA GLY A 147 2264 2743 4944 -134 -448 1963 C \nATOM 1068 C GLY A 147 -24.317 13.748 -7.073 1.00 35.88 C \nANISOU 1068 C GLY A 147 3529 3975 6129 -161 -554 2036 C \nATOM 1069 O GLY A 147 -23.659 13.103 -7.881 1.00 36.62 O \nANISOU 1069 O GLY A 147 3706 4129 6079 -154 -586 2054 O \nATOM 1070 N VAL A 148 -25.420 14.387 -7.417 1.00 37.29 N \nANISOU 1070 N VAL A 148 3644 4093 6430 -189 -610 2078 N \nATOM 1071 CA VAL A 148 -25.843 14.425 -8.807 1.00 39.31 C \nANISOU 1071 CA VAL A 148 3926 4353 6656 -218 -712 2154 C \nATOM 1072 C VAL A 148 -25.113 15.534 -9.605 1.00 40.37 C \nANISOU 1072 C VAL A 148 4062 4525 6751 -245 -733 2235 C \nATOM 1073 O VAL A 148 -25.021 16.698 -9.178 1.00 32.51 O \nANISOU 1073 O VAL A 148 3002 3506 5845 -256 -699 2254 O \nATOM 1074 CB VAL A 148 -27.359 14.551 -8.922 1.00 37.33 C \nANISOU 1074 CB VAL A 148 3612 4026 6546 -239 -771 2167 C \nATOM 1075 CG1 VAL A 148 -27.795 14.335 -10.363 1.00 37.55 C \nANISOU 1075 CG1 VAL A 148 3678 4063 6526 -265 -878 2238 C \nATOM 1076 CG2 VAL A 148 -28.028 13.534 -8.004 1.00 29.04 C \nANISOU 1076 CG2 VAL A 148 2554 2942 5536 -215 -740 2082 C \nATOM 1077 N ILE A 149 -24.572 15.141 -10.754 1.00 41.65 N \nANISOU 1077 N ILE A 149 4300 4751 6774 -254 -789 2279 N \nATOM 1078 CA ILE A 149 -23.798 16.046 -11.583 1.00 44.41 C \nANISOU 1078 CA ILE A 149 4662 5150 7061 -283 -811 2354 C \nATOM 1079 C ILE A 149 -24.747 16.946 -12.362 1.00 45.41 C \nANISOU 1079 C ILE A 149 4731 5227 7295 -326 -891 2434 C \nATOM 1080 O ILE A 149 -25.428 16.507 -13.293 1.00 41.86 O \nANISOU 1080 O ILE A 149 4302 4773 6830 -343 -975 2469 O \nATOM 1081 CB ILE A 149 -22.855 15.294 -12.560 1.00 47.16 C \nANISOU 1081 CB ILE A 149 5111 5597 7211 -279 -841 2368 C \nATOM 1082 CG1 ILE A 149 -22.071 14.190 -11.838 1.00 43.51 C \nANISOU 1082 CG1 ILE A 149 4708 5180 6642 -231 -773 2283 C \nATOM 1083 CG2 ILE A 149 -21.908 16.280 -13.248 1.00 46.36 C \nANISOU 1083 CG2 ILE A 149 5019 5557 7038 -309 -847 2435 C \nATOM 1084 CD1 ILE A 149 -21.222 13.332 -12.780 1.00 41.83 C \nANISOU 1084 CD1 ILE A 149 4593 5068 6233 -220 -805 2284 C \nATOM 1085 N GLY A 150 -24.779 18.211 -11.959 1.00 49.23 N \nANISOU 1085 N GLY A 150 5142 5674 7888 -341 -865 2462 N \nATOM 1086 CA GLY A 150 -25.711 19.187 -12.497 1.00 51.20 C \nANISOU 1086 CA GLY A 150 5322 5866 8265 -378 -931 2534 C \nATOM 1087 C GLY A 150 -25.071 20.340 -13.241 1.00 51.99 C \nANISOU 1087 C GLY A 150 5417 5998 8339 -412 -956 2617 C \nATOM 1088 O GLY A 150 -23.871 20.603 -13.128 1.00 48.13 O \nANISOU 1088 O GLY A 150 4964 5569 7753 -407 -906 2615 O \nATOM 1089 N ILE A 151 -25.895 21.031 -14.016 1.00 58.67 N \nANISOU 1089 N ILE A 151 6217 6803 9271 -450 -1036 2693 N \nATOM 1090 CA ILE A 151 -25.438 22.134 -14.847 1.00 59.77 C \nANISOU 1090 CA ILE A 151 6348 6968 9394 -489 -1076 2783 C \nATOM 1091 C ILE A 151 -24.952 23.304 -13.991 1.00 60.19 C \nANISOU 1091 C ILE A 151 6347 6998 9527 -481 -1005 2777 C \nATOM 1092 O ILE A 151 -25.544 23.623 -12.952 1.00 60.76 O \nANISOU 1092 O ILE A 151 6349 7001 9736 -457 -959 2730 O \nATOM 1093 CB ILE A 151 -26.550 22.584 -15.821 1.00 59.72 C \nANISOU 1093 CB ILE A 151 6298 6916 9477 -532 -1180 2865 C \nATOM 1094 CG1 ILE A 151 -26.965 21.413 -16.727 1.00 61.33 C \nANISOU 1094 CG1 ILE A 151 6564 7151 9589 -540 -1251 2871 C \nATOM 1095 CG2 ILE A 151 -26.100 23.767 -16.654 1.00 58.08 C \nANISOU 1095 CG2 ILE A 151 6077 6731 9260 -575 -1222 2961 C \nATOM 1096 CD1 ILE A 151 -27.417 21.839 -18.121 1.00 62.98 C \nANISOU 1096 CD1 ILE A 151 6768 7368 9793 -592 -1359 2973 C \nATOM 1097 N ALA A 152 -23.848 23.912 -14.421 1.00 59.50 N \nANISOU 1097 N ALA A 152 6292 6970 9344 -499 -994 2819 N \nATOM 1098 CA ALA A 152 -23.341 25.136 -13.809 1.00 60.74 C \nANISOU 1098 CA ALA A 152 6403 7108 9567 -496 -939 2827 C \nATOM 1099 C ALA A 152 -23.259 26.256 -14.866 1.00 59.72 C \nANISOU 1099 C ALA A 152 6257 6986 9449 -547 -1010 2935 C \nATOM 1100 O ALA A 152 -23.208 25.972 -16.063 1.00 55.44 O \nANISOU 1100 O ALA A 152 5758 6492 8814 -583 -1086 2995 O \nATOM 1101 CB ALA A 152 -21.978 24.877 -13.159 1.00 59.83 C \nANISOU 1101 CB ALA A 152 6344 7061 9328 -468 -846 2769 C \nATOM 1102 N GLN A 153 -23.249 27.509 -14.406 1.00 65.97 N \nANISOU 1102 N GLN A 153 6986 7730 10351 -548 -984 2956 N \nATOM 1103 CA GLN A 153 -23.284 28.735 -15.250 1.00 75.04 C \nANISOU 1103 CA GLN A 153 8102 8867 11543 -594 -1048 3057 C \nATOM 1104 C GLN A 153 -23.283 28.603 -16.790 1.00 81.06 C \nANISOU 1104 C GLN A 153 8906 9682 12211 -648 -1151 3149 C \nATOM 1105 O GLN A 153 -22.754 29.490 -17.479 1.00 82.91 O \nANISOU 1105 O GLN A 153 9143 9946 12413 -687 -1182 3224 O \nATOM 1106 CB GLN A 153 -22.173 29.717 -14.842 1.00 74.19 C \nANISOU 1106 CB GLN A 153 8000 8783 11408 -592 -984 3061 C \nATOM 1107 CG GLN A 153 -22.170 30.107 -13.372 1.00 73.33 C \nANISOU 1107 CG GLN A 153 7843 8617 11403 -542 -886 2981 C \nATOM 1108 CD GLN A 153 -23.431 30.839 -12.926 1.00 73.14 C \nANISOU 1108 CD GLN A 153 7717 8486 11586 -532 -906 2988 C \nATOM 1109 OE1 GLN A 153 -24.032 30.488 -11.908 1.00 75.34 O \nANISOU 1109 OE1 GLN A 153 7955 8718 11954 -491 -857 2911 O \nATOM 1110 NE2 GLN A 153 -23.823 31.868 -13.669 1.00 72.42 N \nANISOU 1110 NE2 GLN A 153 7583 8361 11571 -570 -977 3080 N \nATOM 1111 OXT GLN A 153 -23.796 27.656 -17.399 1.00 80.26 O \nANISOU 1111 OXT GLN A 153 8834 9597 12062 -657 -1205 3151 O \nTER 1112 GLN A 153 \nATOM 1113 N ALA B 1 -33.212 8.782 -21.427 1.00 87.14 N \nANISOU 1113 N ALA B 1 9379 10644 13086 834 -874 2101 N \nATOM 1114 CA ALA B 1 -33.800 10.021 -20.920 1.00 86.04 C \nANISOU 1114 CA ALA B 1 9200 10437 13055 839 -842 2130 C \nATOM 1115 C ALA B 1 -35.321 9.921 -20.767 1.00 83.53 C \nANISOU 1115 C ALA B 1 8875 10149 12714 857 -863 2120 C \nATOM 1116 O ALA B 1 -36.038 10.898 -20.981 1.00 84.55 O \nANISOU 1116 O ALA B 1 8967 10257 12902 883 -837 2177 O \nATOM 1117 CB ALA B 1 -33.425 11.203 -21.813 1.00 85.39 C \nANISOU 1117 CB ALA B 1 9071 10328 13045 863 -794 2236 C \nATOM 1118 N THR B 2 -35.802 8.741 -20.383 1.00 79.77 N \nANISOU 1118 N THR B 2 8433 9721 12154 844 -908 2050 N \nATOM 1119 CA THR B 2 -37.234 8.517 -20.188 1.00 76.27 C \nANISOU 1119 CA THR B 2 7986 9311 11684 858 -932 2035 C \nATOM 1120 C THR B 2 -37.682 8.667 -18.730 1.00 74.41 C \nANISOU 1120 C THR B 2 7750 9018 11505 832 -933 1968 C \nATOM 1121 O THR B 2 -38.789 9.131 -18.459 1.00 75.75 O \nANISOU 1121 O THR B 2 7896 9180 11706 847 -930 1978 O \nATOM 1122 CB THR B 2 -37.670 7.139 -20.724 1.00 72.23 C \nANISOU 1122 CB THR B 2 7507 8893 11045 863 -981 2003 C \nATOM 1123 OG1 THR B 2 -38.334 7.306 -21.986 1.00 71.30 O \nANISOU 1123 OG1 THR B 2 7368 8838 10886 904 -985 2076 O \nATOM 1124 CG2 THR B 2 -38.619 6.462 -19.736 1.00 69.99 C \nANISOU 1124 CG2 THR B 2 7238 8617 10737 845 -1013 1929 C \nATOM 1125 N LYS B 3 -36.828 8.275 -17.791 1.00 70.17 N \nANISOU 1125 N LYS B 3 7238 8443 10981 793 -937 1900 N \nATOM 1126 CA LYS B 3 -37.178 8.394 -16.382 1.00 65.61 C \nANISOU 1126 CA LYS B 3 6659 7812 10459 767 -938 1836 C \nATOM 1127 C LYS B 3 -36.215 9.313 -15.645 1.00 62.20 C \nANISOU 1127 C LYS B 3 6200 7282 10153 739 -904 1842 C \nATOM 1128 O LYS B 3 -35.015 9.343 -15.928 1.00 61.45 O \nANISOU 1128 O LYS B 3 6108 7171 10069 725 -892 1856 O \nATOM 1129 CB LYS B 3 -37.209 7.024 -15.709 1.00 64.87 C \nANISOU 1129 CB LYS B 3 6609 7756 10282 739 -979 1748 C \nATOM 1130 CG LYS B 3 -38.197 6.042 -16.317 1.00 65.99 C \nANISOU 1130 CG LYS B 3 6767 7985 10323 756 -1016 1745 C \nATOM 1131 CD LYS B 3 -38.297 4.784 -15.466 1.00 66.63 C \nANISOU 1131 CD LYS B 3 6885 8089 10341 725 -1051 1659 C \nATOM 1132 CE LYS B 3 -38.904 3.614 -16.247 1.00 67.46 C \nANISOU 1132 CE LYS B 3 7013 8284 10336 737 -1089 1653 C \nATOM 1133 NZ LYS B 3 -38.337 2.281 -15.812 1.00 66.06 N \nANISOU 1133 NZ LYS B 3 6880 8131 10089 707 -1115 1583 N \nATOM 1134 N ALA B 4 -36.747 10.073 -14.699 1.00 59.27 N \nANISOU 1134 N ALA B 4 5797 6844 9879 730 -888 1831 N \nATOM 1135 CA ALA B 4 -35.900 10.892 -13.850 1.00 58.86 C \nANISOU 1135 CA ALA B 4 5717 6694 9952 699 -860 1823 C \nATOM 1136 C ALA B 4 -36.482 10.947 -12.454 1.00 54.51 C \nANISOU 1136 C ALA B 4 5159 6097 9454 677 -869 1756 C \nATOM 1137 O ALA B 4 -37.571 10.442 -12.216 1.00 57.87 O \nANISOU 1137 O ALA B 4 5599 6565 9822 689 -893 1726 O \nATOM 1138 CB ALA B 4 -35.748 12.278 -14.424 1.00 59.80 C \nANISOU 1138 CB ALA B 4 5785 6756 10181 720 -812 1912 C \nATOM 1139 N VAL B 5 -35.736 11.542 -11.532 1.00 47.63 N \nANISOU 1139 N VAL B 5 4265 5139 8693 646 -852 1731 N \nATOM 1140 CA VAL B 5 -36.185 11.692 -10.155 1.00 47.43 C \nANISOU 1140 CA VAL B 5 4228 5060 8731 624 -859 1665 C \nATOM 1141 C VAL B 5 -35.309 12.723 -9.458 1.00 48.86 C \nANISOU 1141 C VAL B 5 4368 5134 9064 597 -828 1663 C \nATOM 1142 O VAL B 5 -34.208 13.016 -9.911 1.00 54.84 O \nANISOU 1142 O VAL B 5 5115 5867 9855 587 -811 1696 O \nATOM 1143 CB VAL B 5 -36.167 10.345 -9.384 1.00 44.54 C \nANISOU 1143 CB VAL B 5 3911 4745 8269 598 -903 1576 C \nATOM 1144 CG1 VAL B 5 -34.788 9.689 -9.455 1.00 44.82 C \nANISOU 1144 CG1 VAL B 5 3973 4791 8264 570 -915 1553 C \nATOM 1145 CG2 VAL B 5 -36.571 10.547 -7.941 1.00 43.48 C \nANISOU 1145 CG2 VAL B 5 3762 4554 8205 576 -908 1509 C \nATOM 1146 N CYS B 6 -35.797 13.269 -8.355 1.00 45.43 N \nANISOU 1146 N CYS B 6 3906 4633 8721 587 -821 1622 N \nATOM 1147 CA CYS B 6 -35.096 14.312 -7.646 1.00 37.99 C \nANISOU 1147 CA CYS B 6 2919 3582 7935 563 -791 1613 C \nATOM 1148 C CYS B 6 -35.392 14.153 -6.178 1.00 40.61 C \nANISOU 1148 C CYS B 6 3248 3874 8308 539 -810 1521 C \nATOM 1149 O CYS B 6 -36.542 14.006 -5.804 1.00 45.00 O \nANISOU 1149 O CYS B 6 3809 4452 8837 556 -820 1500 O \nATOM 1150 CB CYS B 6 -35.602 15.678 -8.143 1.00 48.84 C \nANISOU 1150 CB CYS B 6 4241 4897 9419 594 -740 1690 C \nATOM 1151 SG CYS B 6 -35.049 17.144 -7.202 1.00 52.27 S \nANISOU 1151 SG CYS B 6 4608 5182 10070 571 -694 1676 S \nATOM 1152 N VAL B 7 -34.370 14.166 -5.336 1.00 41.95 N \nANISOU 1152 N VAL B 7 3409 3990 8540 499 -817 1466 N \nATOM 1153 CA VAL B 7 -34.599 14.162 -3.899 1.00 43.60 C \nANISOU 1153 CA VAL B 7 3608 4152 8806 477 -832 1378 C \nATOM 1154 C VAL B 7 -34.584 15.590 -3.416 1.00 51.81 C \nANISOU 1154 C VAL B 7 4585 5076 10025 475 -790 1384 C \nATOM 1155 O VAL B 7 -33.524 16.178 -3.216 1.00 55.63 O \nANISOU 1155 O VAL B 7 5037 5488 10613 450 -773 1378 O \nATOM 1156 CB VAL B 7 -33.522 13.387 -3.121 1.00 44.11 C \nANISOU 1156 CB VAL B 7 3695 4219 8845 436 -866 1305 C \nATOM 1157 CG1 VAL B 7 -33.690 13.597 -1.612 1.00 36.41 C \nANISOU 1157 CG1 VAL B 7 2699 3183 7952 414 -877 1214 C \nATOM 1158 CG2 VAL B 7 -33.557 11.908 -3.477 1.00 42.44 C \nANISOU 1158 CG2 VAL B 7 3548 4120 8457 437 -905 1290 C \nATOM 1159 N LEU B 8 -35.765 16.166 -3.251 1.00 57.88 N \nANISOU 1159 N LEU B 8 5333 5825 10835 503 -770 1395 N \nATOM 1160 CA LEU B 8 -35.849 17.502 -2.699 1.00 61.28 C \nANISOU 1160 CA LEU B 8 5704 6143 11438 504 -726 1391 C \nATOM 1161 C LEU B 8 -35.392 17.422 -1.260 1.00 63.26 C \nANISOU 1161 C LEU B 8 5942 6336 11758 467 -746 1284 C \nATOM 1162 O LEU B 8 -36.034 16.777 -0.433 1.00 66.02 O \nANISOU 1162 O LEU B 8 6314 6719 12052 465 -777 1218 O \nATOM 1163 CB LEU B 8 -37.271 18.049 -2.783 1.00 61.80 C \nANISOU 1163 CB LEU B 8 5754 6206 11522 545 -702 1421 C \nATOM 1164 CG LEU B 8 -37.769 18.317 -4.202 1.00 64.36 C \nANISOU 1164 CG LEU B 8 6080 6576 11797 587 -677 1530 C \nATOM 1165 CD1 LEU B 8 -39.138 18.944 -4.157 1.00 66.26 C \nANISOU 1165 CD1 LEU B 8 6300 6805 12072 627 -651 1556 C \nATOM 1166 CD2 LEU B 8 -36.804 19.216 -4.952 1.00 67.04 C \nANISOU 1166 CD2 LEU B 8 6386 6857 12229 583 -634 1598 C \nATOM 1167 N LYS B 9 -34.261 18.053 -0.975 1.00 62.75 N \nANISOU 1167 N LYS B 9 5840 6189 11813 437 -729 1267 N \nATOM 1168 CA LYS B 9 -33.764 18.141 0.385 1.00 63.85 C \nANISOU 1168 CA LYS B 9 5958 6264 12040 402 -744 1163 C \nATOM 1169 C LYS B 9 -33.568 19.607 0.730 1.00 70.59 C \nANISOU 1169 C LYS B 9 6741 6989 13092 398 -691 1158 C \nATOM 1170 O LYS B 9 -33.274 20.432 -0.137 1.00 71.25 O \nANISOU 1170 O LYS B 9 6795 7032 13243 408 -646 1237 O \nATOM 1171 CB LYS B 9 -32.453 17.365 0.538 1.00 63.28 C \nANISOU 1171 CB LYS B 9 5907 6216 11922 365 -781 1128 C \nATOM 1172 CG LYS B 9 -32.514 16.239 1.558 1.00 62.10 C \nANISOU 1172 CG LYS B 9 5797 6120 11679 347 -835 1035 C \nATOM 1173 CD LYS B 9 -31.261 15.386 1.535 0.00 60.40 C \nANISOU 1173 CD LYS B 9 5611 5945 11396 318 -869 1015 C \nATOM 1174 CE LYS B 9 -31.280 14.372 2.667 0.00 58.89 C \nANISOU 1174 CE LYS B 9 5452 5798 11126 301 -917 919 C \nATOM 1175 NZ LYS B 9 -32.534 13.566 2.677 0.00 58.06 N \nANISOU 1175 NZ LYS B 9 5392 5777 10893 326 -935 917 N \nATOM 1176 N GLY B 10 -33.753 19.934 2.000 1.00 75.69 N \nANISOU 1176 N GLY B 10 7358 7570 13829 384 -692 1062 N \nATOM 1177 CA GLY B 10 -33.562 21.294 2.457 1.00 80.93 C \nANISOU 1177 CA GLY B 10 7954 8107 14688 377 -640 1038 C \nATOM 1178 C GLY B 10 -33.018 21.285 3.868 1.00 86.18 C \nANISOU 1178 C GLY B 10 8594 8715 15437 341 -662 909 C \nATOM 1179 O GLY B 10 -33.258 20.341 4.624 1.00 87.86 O \nANISOU 1179 O GLY B 10 8841 8986 15557 334 -712 839 O \nATOM 1180 N ASP B 11 -32.291 22.340 4.223 1.00 87.41 N \nANISOU 1180 N ASP B 11 8686 8758 15767 319 -623 876 N \nATOM 1181 CA ASP B 11 -31.691 22.469 5.547 1.00 88.39 C \nANISOU 1181 CA ASP B 11 8775 8818 15992 283 -640 745 C \nATOM 1182 C ASP B 11 -32.710 22.733 6.663 1.00 88.37 C \nANISOU 1182 C ASP B 11 8758 8785 16034 298 -633 655 C \nATOM 1183 O ASP B 11 -32.345 23.173 7.754 1.00 90.05 O \nANISOU 1183 O ASP B 11 8927 8924 16365 274 -629 543 O \nATOM 1184 CB ASP B 11 -30.640 23.578 5.520 1.00 89.94 C \nANISOU 1184 CB ASP B 11 8902 8901 16370 256 -594 736 C \nATOM 1185 CG ASP B 11 -30.992 24.683 4.538 1.00 90.38 C \nANISOU 1185 CG ASP B 11 8930 8905 16505 282 -522 840 C \nATOM 1186 OD1 ASP B 11 -32.199 24.991 4.389 1.00 87.88 O \nANISOU 1186 OD1 ASP B 11 8624 8596 16171 321 -494 874 O \nATOM 1187 OD2 ASP B 11 -30.062 25.231 3.906 1.00 91.75 O \nANISOU 1187 OD2 ASP B 11 9072 9035 16756 266 -491 890 O \nATOM 1188 N GLY B 12 -33.984 22.461 6.387 1.00 85.45 N \nANISOU 1188 N GLY B 12 8424 8475 15570 337 -632 701 N \nATOM 1189 CA GLY B 12 -35.035 22.593 7.381 1.00 81.00 C \nANISOU 1189 CA GLY B 12 7852 7897 15027 356 -628 626 C \nATOM 1190 C GLY B 12 -35.790 21.297 7.607 1.00 75.20 C \nANISOU 1190 C GLY B 12 7179 7281 14114 371 -684 615 C \nATOM 1191 O GLY B 12 -35.183 20.238 7.700 1.00 74.53 O \nANISOU 1191 O GLY B 12 7131 7265 13920 349 -738 594 O \nATOM 1192 N PRO B 13 -37.121 21.378 7.716 1.00 74.41 N \nANISOU 1192 N PRO B 13 7087 7203 13981 408 -670 630 N \nATOM 1193 CA PRO B 13 -37.981 20.206 7.893 1.00 73.56 C \nANISOU 1193 CA PRO B 13 7034 7208 13709 425 -716 626 C \nATOM 1194 C PRO B 13 -38.592 19.720 6.576 1.00 73.24 C \nANISOU 1194 C PRO B 13 7036 7254 13536 454 -720 748 C \nATOM 1195 O PRO B 13 -39.104 18.595 6.510 1.00 74.31 O \nANISOU 1195 O PRO B 13 7222 7494 13519 461 -762 754 O \nATOM 1196 CB PRO B 13 -39.088 20.749 8.790 1.00 74.23 C \nANISOU 1196 CB PRO B 13 7091 7253 13859 450 -690 568 C \nATOM 1197 CG PRO B 13 -39.244 22.160 8.332 1.00 75.09 C \nANISOU 1197 CG PRO B 13 7154 7262 14115 468 -619 616 C \nATOM 1198 CD PRO B 13 -37.864 22.634 7.927 1.00 75.30 C \nANISOU 1198 CD PRO B 13 7154 7225 14230 433 -605 628 C \nATOM 1199 N VAL B 14 -38.535 20.561 5.545 1.00 70.40 N \nANISOU 1199 N VAL B 14 6657 6855 13236 470 -673 840 N \nATOM 1200 CA VAL B 14 -39.183 20.285 4.265 1.00 67.65 C \nANISOU 1200 CA VAL B 14 6341 6584 12780 503 -669 954 C \nATOM 1201 C VAL B 14 -38.375 19.333 3.398 1.00 69.49 C \nANISOU 1201 C VAL B 14 6618 6898 12888 485 -707 1000 C \nATOM 1202 O VAL B 14 -37.204 19.590 3.126 1.00 72.33 O \nANISOU 1202 O VAL B 14 6963 7217 13302 459 -700 1009 O \nATOM 1203 CB VAL B 14 -39.383 21.578 3.471 1.00 66.73 C \nANISOU 1203 CB VAL B 14 6184 6396 12774 530 -602 1038 C \nATOM 1204 CG1 VAL B 14 -40.052 21.279 2.133 1.00 65.71 C \nANISOU 1204 CG1 VAL B 14 6086 6352 12528 566 -601 1153 C \nATOM 1205 CG2 VAL B 14 -40.193 22.576 4.280 1.00 66.82 C \nANISOU 1205 CG2 VAL B 14 6153 6323 12912 550 -557 996 C \nATOM 1206 N GLN B 15 -39.002 18.245 2.949 1.00 66.87 N \nANISOU 1206 N GLN B 15 6338 6679 12391 500 -743 1029 N \nATOM 1207 CA GLN B 15 -38.288 17.222 2.184 1.00 61.37 C \nANISOU 1207 CA GLN B 15 5689 6065 11564 485 -779 1061 C \nATOM 1208 C GLN B 15 -39.233 16.253 1.481 1.00 59.56 C \nANISOU 1208 C GLN B 15 5508 5952 11170 511 -804 1107 C \nATOM 1209 O GLN B 15 -40.328 15.964 1.979 1.00 59.99 O \nANISOU 1209 O GLN B 15 5571 6039 11184 529 -814 1080 O \nATOM 1210 CB GLN B 15 -37.392 16.423 3.114 1.00 57.31 C \nANISOU 1210 CB GLN B 15 5193 5561 11021 444 -822 971 C \nATOM 1211 CG GLN B 15 -38.179 15.473 3.999 1.00 58.12 C \nANISOU 1211 CG GLN B 15 5328 5728 11029 446 -860 903 C \nATOM 1212 CD GLN B 15 -37.331 14.849 5.083 1.00 60.89 C \nANISOU 1212 CD GLN B 15 5689 6077 11371 409 -897 806 C \nATOM 1213 OE1 GLN B 15 -36.941 13.681 4.993 1.00 59.52 O \nANISOU 1213 OE1 GLN B 15 5564 5984 11068 395 -935 796 O \nATOM 1214 NE2 GLN B 15 -37.028 15.630 6.117 1.00 62.87 N \nANISOU 1214 NE2 GLN B 15 5891 6236 11760 395 -884 731 N \nATOM 1215 N GLY B 16 -38.797 15.732 0.336 1.00 57.53 N \nANISOU 1215 N GLY B 16 5282 5758 10818 513 -814 1171 N \nATOM 1216 CA GLY B 16 -39.591 14.760 -0.397 1.00 60.04 C \nANISOU 1216 CA GLY B 16 5646 6188 10979 536 -839 1207 C \nATOM 1217 C GLY B 16 -38.976 14.318 -1.710 1.00 60.24 C \nANISOU 1217 C GLY B 16 5699 6272 10917 539 -844 1275 C \nATOM 1218 O GLY B 16 -38.024 14.938 -2.185 1.00 62.94 O \nANISOU 1218 O GLY B 16 6021 6566 11329 529 -820 1312 O \nATOM 1219 N ILE B 17 -39.523 13.252 -2.295 1.00 54.63 N \nANISOU 1219 N ILE B 17 5033 5666 10057 552 -873 1290 N \nATOM 1220 CA ILE B 17 -39.034 12.722 -3.569 1.00 51.34 C \nANISOU 1220 CA ILE B 17 4647 5316 9545 559 -880 1347 C \nATOM 1221 C ILE B 17 -40.027 12.999 -4.690 1.00 46.72 C \nANISOU 1221 C ILE B 17 4056 4776 8921 603 -864 1427 C \nATOM 1222 O ILE B 17 -41.237 12.947 -4.486 1.00 45.43 O \nANISOU 1222 O ILE B 17 3888 4637 8735 626 -868 1423 O \nATOM 1223 CB ILE B 17 -38.752 11.191 -3.497 1.00 53.75 C \nANISOU 1223 CB ILE B 17 5011 5709 9704 539 -925 1299 C \nATOM 1224 CG1 ILE B 17 -37.722 10.874 -2.420 1.00 53.59 C \nANISOU 1224 CG1 ILE B 17 4997 5651 9715 497 -942 1224 C \nATOM 1225 CG2 ILE B 17 -38.266 10.663 -4.833 1.00 53.32 C \nANISOU 1225 CG2 ILE B 17 4984 5720 9553 549 -930 1355 C \nATOM 1226 CD1 ILE B 17 -38.231 11.053 -1.001 1.00 56.63 C \nANISOU 1226 CD1 ILE B 17 5364 5991 10161 486 -948 1150 C \nATOM 1227 N ILE B 18 -39.516 13.287 -5.876 1.00 37.49 N \nANISOU 1227 N ILE B 18 2883 3618 7742 617 -847 1500 N \nATOM 1228 CA ILE B 18 -40.369 13.633 -7.007 1.00 39.33 C \nANISOU 1228 CA ILE B 18 3107 3893 7944 662 -830 1582 C \nATOM 1229 C ILE B 18 -39.929 12.839 -8.226 1.00 39.69 C \nANISOU 1229 C ILE B 18 3188 4023 7869 669 -848 1619 C \nATOM 1230 O ILE B 18 -38.746 12.767 -8.512 1.00 41.28 O \nANISOU 1230 O ILE B 18 3397 4212 8076 649 -845 1626 O \nATOM 1231 CB ILE B 18 -40.291 15.166 -7.341 1.00 45.07 C \nANISOU 1231 CB ILE B 18 3778 4533 8813 682 -775 1652 C \nATOM 1232 CG1 ILE B 18 -40.655 16.034 -6.127 1.00 44.28 C \nANISOU 1232 CG1 ILE B 18 3638 4338 8847 675 -751 1611 C \nATOM 1233 CG2 ILE B 18 -41.174 15.520 -8.536 1.00 43.91 C \nANISOU 1233 CG2 ILE B 18 3620 4434 8630 731 -758 1741 C \nATOM 1234 CD1 ILE B 18 -42.129 15.949 -5.712 1.00 44.42 C \nANISOU 1234 CD1 ILE B 18 3653 4383 8840 702 -759 1596 C \nATOM 1235 N ASN B 19 -40.870 12.260 -8.962 1.00 37.70 N \nANISOU 1235 N ASN B 19 2955 3858 7512 699 -867 1644 N \nATOM 1236 CA ASN B 19 -40.504 11.477 -10.137 1.00 42.67 C \nANISOU 1236 CA ASN B 19 3617 4570 8026 708 -886 1673 C \nATOM 1237 C ASN B 19 -40.887 12.133 -11.458 1.00 44.78 C \nANISOU 1237 C ASN B 19 3861 4860 8291 752 -862 1769 C \nATOM 1238 O ASN B 19 -41.703 13.049 -11.482 1.00 39.04 O \nANISOU 1238 O ASN B 19 3096 4103 7634 779 -836 1812 O \nATOM 1239 CB ASN B 19 -41.094 10.071 -10.035 1.00 43.69 C \nANISOU 1239 CB ASN B 19 3791 4788 8019 704 -932 1617 C \nATOM 1240 CG ASN B 19 -40.561 9.314 -8.839 1.00 45.66 C \nANISOU 1240 CG ASN B 19 4069 5023 8257 661 -954 1528 C \nATOM 1241 OD1 ASN B 19 -39.398 8.891 -8.827 1.00 48.53 O \nANISOU 1241 OD1 ASN B 19 4454 5382 8602 635 -960 1507 O \nATOM 1242 ND2 ASN B 19 -41.403 9.134 -7.827 1.00 41.05 N \nANISOU 1242 ND2 ASN B 19 3483 4433 7683 655 -966 1477 N \nATOM 1243 N PHE B 20 -40.280 11.664 -12.548 1.00 46.18 N \nANISOU 1243 N PHE B 20 4061 5094 8392 759 -871 1803 N \nATOM 1244 CA PHE B 20 -40.552 12.192 -13.887 1.00 51.29 C \nANISOU 1244 CA PHE B 20 4687 5773 9026 801 -851 1894 C \nATOM 1245 C PHE B 20 -40.555 11.068 -14.916 1.00 58.05 C \nANISOU 1245 C PHE B 20 5584 6735 9738 814 -887 1896 C \nATOM 1246 O PHE B 20 -39.594 10.313 -15.007 1.00 63.21 O \nANISOU 1246 O PHE B 20 6271 7409 10337 791 -903 1863 O \nATOM 1247 CB PHE B 20 -39.490 13.212 -14.327 1.00 49.23 C \nANISOU 1247 CB PHE B 20 4397 5447 8861 799 -807 1958 C \nATOM 1248 CG PHE B 20 -39.236 14.309 -13.340 1.00 50.32 C \nANISOU 1248 CG PHE B 20 4495 5473 9152 781 -770 1952 C \nATOM 1249 CD1 PHE B 20 -38.515 14.065 -12.178 1.00 50.66 C \nANISOU 1249 CD1 PHE B 20 4547 5463 9237 737 -780 1875 C \nATOM 1250 CD2 PHE B 20 -39.681 15.598 -13.587 1.00 53.94 C \nANISOU 1250 CD2 PHE B 20 4903 5875 9715 809 -723 2023 C \nATOM 1251 CE1 PHE B 20 -38.267 15.081 -11.262 1.00 50.91 C \nANISOU 1251 CE1 PHE B 20 4539 5388 9415 719 -747 1864 C \nATOM 1252 CE2 PHE B 20 -39.436 16.624 -12.678 1.00 55.40 C \nANISOU 1252 CE2 PHE B 20 5049 5950 10050 793 -686 2014 C \nATOM 1253 CZ PHE B 20 -38.723 16.363 -11.511 1.00 53.31 C \nANISOU 1253 CZ PHE B 20 4794 5633 9828 747 -700 1931 C \nATOM 1254 N GLU B 21 -41.619 10.976 -15.706 1.00 61.01 N \nANISOU 1254 N GLU B 21 5952 7175 10054 851 -898 1934 N \nATOM 1255 CA GLU B 21 -41.661 10.042 -16.825 1.00 64.23 C \nANISOU 1255 CA GLU B 21 6389 7680 10337 868 -929 1945 C \nATOM 1256 C GLU B 21 -41.913 10.773 -18.139 1.00 63.79 C \nANISOU 1256 C GLU B 21 6300 7650 10289 911 -908 2048 C \nATOM 1257 O GLU B 21 -42.683 11.736 -18.193 1.00 64.16 O \nANISOU 1257 O GLU B 21 6308 7671 10398 939 -882 2098 O \nATOM 1258 CB GLU B 21 -42.737 8.975 -16.620 1.00 70.07 C \nANISOU 1258 CB GLU B 21 7145 8487 10991 866 -975 1899 C \nATOM 1259 CG GLU B 21 -42.369 7.855 -15.665 1.00 74.97 C \nANISOU 1259 CG GLU B 21 7807 9112 11566 825 -1005 1804 C \nATOM 1260 CD GLU B 21 -43.141 6.569 -15.962 1.00 82.04 C \nANISOU 1260 CD GLU B 21 8724 10094 12351 824 -1052 1773 C \nATOM 1261 OE1 GLU B 21 -44.258 6.394 -15.420 1.00 83.31 O \nANISOU 1261 OE1 GLU B 21 8877 10270 12507 827 -1067 1747 O \nATOM 1262 OE2 GLU B 21 -42.630 5.734 -16.746 1.00 84.05 O \nANISOU 1262 OE2 GLU B 21 9005 10404 12528 822 -1073 1774 O \nATOM 1263 N GLN B 22 -41.257 10.300 -19.194 1.00 70.27 N \nANISOU 1263 N GLN B 22 6590 8701 11408 1871 -150 -1358 N \nATOM 1264 CA GLN B 22 -41.414 10.852 -20.534 1.00 74.08 C \nANISOU 1264 CA GLN B 22 7049 9341 11757 2029 -122 -1352 C \nATOM 1265 C GLN B 22 -41.350 9.740 -21.580 1.00 78.93 C \nANISOU 1265 C GLN B 22 7609 10031 12349 2075 -161 -1512 C \nATOM 1266 O GLN B 22 -40.563 8.802 -21.445 1.00 81.94 O \nANISOU 1266 O GLN B 22 7990 10335 12807 2016 -168 -1569 O \nATOM 1267 CB GLN B 22 -40.332 11.896 -20.815 0.00 72.59 C \nANISOU 1267 CB GLN B 22 6907 9157 11518 2105 -25 -1188 C \nATOM 1268 CG GLN B 22 -40.492 12.599 -22.152 1.00 72.47 C \nANISOU 1268 CG GLN B 22 6870 9296 11369 2269 14 -1158 C \nATOM 1269 CD GLN B 22 -39.368 13.579 -22.448 1.00 71.81 C \nANISOU 1269 CD GLN B 22 6826 9210 11249 2344 114 -997 C \nATOM 1270 OE1 GLN B 22 -39.617 14.751 -22.754 1.00 74.69 O \nANISOU 1270 OE1 GLN B 22 7205 9631 11544 2433 163 -885 O \nATOM 1271 NE2 GLN B 22 -38.125 13.103 -22.373 1.00 66.46 N \nANISOU 1271 NE2 GLN B 22 6165 8466 10621 2310 145 -984 N \nATOM 1272 N LYS B 23 -42.175 9.848 -22.621 1.00 81.21 N \nANISOU 1272 N LYS B 23 7854 10474 12529 2181 -188 -1586 N \nATOM 1273 CA LYS B 23 -42.208 8.847 -23.692 1.00 79.64 C \nANISOU 1273 CA LYS B 23 7602 10367 12289 2235 -232 -1752 C \nATOM 1274 C LYS B 23 -42.469 9.492 -25.063 1.00 76.69 C \nANISOU 1274 C LYS B 23 7207 10178 11753 2396 -211 -1747 C \nATOM 1275 O LYS B 23 -42.014 10.610 -25.344 1.00 72.04 O \nANISOU 1275 O LYS B 23 6653 9620 11100 2476 -133 -1593 O \nATOM 1276 CB LYS B 23 -43.266 7.780 -23.382 1.00 78.98 C \nANISOU 1276 CB LYS B 23 7467 10275 12267 2153 -334 -1933 C \nATOM 1277 CG LYS B 23 -42.989 6.395 -23.961 1.00 79.43 C \nANISOU 1277 CG LYS B 23 7481 10340 12361 2142 -384 -2114 C \nATOM 1278 CD LYS B 23 -44.099 5.408 -23.589 1.00 78.74 C \nANISOU 1278 CD LYS B 23 7338 10234 12346 2057 -483 -2291 C \nATOM 1279 CE LYS B 23 -43.777 3.993 -24.037 0.00 79.47 C \nANISOU 1279 CE LYS B 23 7389 10308 12498 2033 -532 -2472 C \nATOM 1280 NZ LYS B 23 -44.836 3.034 -23.617 0.00 79.67 N \nANISOU 1280 NZ LYS B 23 7356 10301 12613 1943 -625 -2642 N \nATOM 1281 N ASN B 26 -40.750 13.477 -28.239 1.00 81.97 N \nANISOU 1281 N ASN B 26 7944 11173 12029 2872 83 -1281 N \nATOM 1282 CA ASN B 26 -40.745 14.717 -27.466 1.00 82.63 C \nANISOU 1282 CA ASN B 26 8070 11170 12156 2854 143 -1104 C \nATOM 1283 C ASN B 26 -42.110 15.065 -26.875 1.00 79.43 C \nANISOU 1283 C ASN B 26 7663 10776 11743 2822 87 -1120 C \nATOM 1284 O ASN B 26 -42.649 16.149 -27.113 1.00 75.03 O \nANISOU 1284 O ASN B 26 7118 10275 11116 2893 111 -1034 O \nATOM 1285 CB ASN B 26 -40.183 15.891 -28.282 1.00 85.82 C \nANISOU 1285 CB ASN B 26 8492 11633 12482 2970 229 -969 C \nATOM 1286 CG ASN B 26 -40.580 15.837 -29.756 1.00 89.76 C \nANISOU 1286 CG ASN B 26 8963 12334 12809 3103 205 -1053 C \nATOM 1287 OD1 ASN B 26 -39.898 15.208 -30.570 1.00 91.73 O \nANISOU 1287 OD1 ASN B 26 9193 12648 13013 3149 212 -1117 O \nATOM 1288 ND2 ASN B 26 -41.677 16.510 -30.106 1.00 90.03 N \nANISOU 1288 ND2 ASN B 26 8996 12477 12735 3170 176 -1049 N \nATOM 1289 N GLY B 27 -42.650 14.135 -26.089 1.00 80.97 N \nANISOU 1289 N GLY B 27 7841 10911 12013 2713 11 -1231 N \nATOM 1290 CA GLY B 27 -43.979 14.271 -25.509 1.00 80.34 C \nANISOU 1290 CA GLY B 27 7749 10845 11933 2672 -52 -1271 C \nATOM 1291 C GLY B 27 -43.995 14.996 -24.177 1.00 78.27 C \nANISOU 1291 C GLY B 27 7535 10444 11762 2587 -20 -1137 C \nATOM 1292 O GLY B 27 -43.081 15.767 -23.883 1.00 79.35 O \nANISOU 1292 O GLY B 27 7718 10503 11930 2595 62 -985 O \nATOM 1293 N PRO B 28 -45.041 14.759 -23.370 1.00 76.42 N \nANISOU 1293 N PRO B 28 7288 10183 11564 2507 -87 -1195 N \nATOM 1294 CA PRO B 28 -45.260 15.435 -22.086 1.00 74.51 C \nANISOU 1294 CA PRO B 28 7091 9829 11392 2428 -71 -1085 C \nATOM 1295 C PRO B 28 -44.534 14.735 -20.949 1.00 73.43 C \nANISOU 1295 C PRO B 28 6982 9534 11386 2284 -79 -1092 C \nATOM 1296 O PRO B 28 -44.069 13.611 -21.125 1.00 74.70 O \nANISOU 1296 O PRO B 28 7119 9670 11595 2237 -110 -1202 O \nATOM 1297 CB PRO B 28 -46.765 15.297 -21.887 1.00 73.59 C \nANISOU 1297 CB PRO B 28 6935 9778 11246 2411 -149 -1176 C \nATOM 1298 CG PRO B 28 -47.080 13.984 -22.514 0.00 75.09 C \nANISOU 1298 CG PRO B 28 7064 10040 11428 2399 -226 -1371 C \nATOM 1299 CD PRO B 28 -46.153 13.851 -23.704 0.00 76.55 C \nANISOU 1299 CD PRO B 28 7243 10294 11548 2496 -185 -1379 C \nATOM 1300 N VAL B 29 -44.454 15.391 -19.796 1.00 72.41 N \nANISOU 1300 N VAL B 29 6904 9298 11311 2213 -55 -983 N \nATOM 1301 CA VAL B 29 -43.756 14.834 -18.640 1.00 71.29 C \nANISOU 1301 CA VAL B 29 6796 9002 11289 2068 -64 -982 C \nATOM 1302 C VAL B 29 -44.715 14.705 -17.477 1.00 64.78 C \nANISOU 1302 C VAL B 29 5972 8114 10526 1957 -121 -1012 C \nATOM 1303 O VAL B 29 -45.396 15.666 -17.139 1.00 64.24 O \nANISOU 1303 O VAL B 29 5925 8069 10417 1986 -110 -936 O \nATOM 1304 CB VAL B 29 -42.555 15.723 -18.204 1.00 63.75 C \nANISOU 1304 CB VAL B 29 5911 7964 10348 2065 16 -827 C \nATOM 1305 CG1 VAL B 29 -42.196 15.481 -16.730 1.00 60.51 C \nANISOU 1305 CG1 VAL B 29 5544 7395 10054 1902 -2 -808 C \nATOM 1306 CG2 VAL B 29 -41.364 15.484 -19.101 1.00 63.54 C \nANISOU 1306 CG2 VAL B 29 5881 7962 10300 2130 65 -816 C \nATOM 1307 N LYS B 30 -44.775 13.518 -16.880 1.00 59.30 N \nANISOU 1307 N LYS B 30 5256 7341 9934 1836 -179 -1122 N \nATOM 1308 CA LYS B 30 -45.545 13.328 -15.658 1.00 55.34 C \nANISOU 1308 CA LYS B 30 4757 6760 9509 1716 -226 -1143 C \nATOM 1309 C LYS B 30 -44.634 13.572 -14.468 1.00 54.32 C \nANISOU 1309 C LYS B 30 4694 6480 9467 1607 -191 -1044 C \nATOM 1310 O LYS B 30 -43.605 12.928 -14.316 1.00 56.02 O \nANISOU 1310 O LYS B 30 4921 6612 9750 1548 -179 -1055 O \nATOM 1311 CB LYS B 30 -46.156 11.929 -15.595 1.00 53.78 C \nANISOU 1311 CB LYS B 30 4498 6551 9384 1640 -307 -1313 C \nATOM 1312 N VAL B 31 -45.004 14.527 -13.634 1.00 53.50 N \nANISOU 1312 N VAL B 31 4631 6342 9355 1582 -176 -948 N \nATOM 1313 CA VAL B 31 -44.228 14.821 -12.445 1.00 51.91 C \nANISOU 1313 CA VAL B 31 4490 6002 9231 1473 -148 -860 C \nATOM 1314 C VAL B 31 -45.044 14.451 -11.205 1.00 50.31 C \nANISOU 1314 C VAL B 31 4283 5725 9110 1348 -200 -895 C \nATOM 1315 O VAL B 31 -46.062 15.078 -10.911 1.00 49.49 O \nANISOU 1315 O VAL B 31 4177 5663 8963 1369 -215 -875 O \nATOM 1316 CB VAL B 31 -43.841 16.305 -12.403 1.00 48.02 C \nANISOU 1316 CB VAL B 31 4057 5517 8670 1539 -84 -715 C \nATOM 1317 CG1 VAL B 31 -42.999 16.595 -11.187 1.00 43.19 C \nANISOU 1317 CG1 VAL B 31 3506 4764 8141 1418 -59 -636 C \nATOM 1318 CG2 VAL B 31 -43.124 16.692 -13.678 1.00 40.28 C \nANISOU 1318 CG2 VAL B 31 3078 4621 7607 1673 -31 -679 C \nATOM 1319 N TRP B 32 -44.608 13.420 -10.491 1.00 48.80 N \nANISOU 1319 N TRP B 32 4087 5423 9033 1223 -225 -946 N \nATOM 1320 CA TRP B 32 -45.340 12.975 -9.315 1.00 49.40 C \nANISOU 1320 CA TRP B 32 4154 5422 9192 1104 -271 -981 C \nATOM 1321 C TRP B 32 -44.416 12.645 -8.151 1.00 47.98 C \nANISOU 1321 C TRP B 32 4014 5092 9122 969 -257 -935 C \nATOM 1322 O TRP B 32 -43.224 12.383 -8.337 1.00 49.36 O \nANISOU 1322 O TRP B 32 4207 5220 9325 955 -225 -912 O \nATOM 1323 CB TRP B 32 -46.237 11.776 -9.651 1.00 48.75 C \nANISOU 1323 CB TRP B 32 4000 5375 9147 1087 -340 -1133 C \nATOM 1324 CG TRP B 32 -45.527 10.477 -9.624 1.00 53.06 C \nANISOU 1324 CG TRP B 32 4526 5838 9796 1013 -358 -1214 C \nATOM 1325 CD1 TRP B 32 -45.335 9.665 -8.539 1.00 54.85 C \nANISOU 1325 CD1 TRP B 32 4758 5933 10149 877 -379 -1235 C \nATOM 1326 CD2 TRP B 32 -44.901 9.819 -10.732 1.00 60.65 C \nANISOU 1326 CD2 TRP B 32 5459 6841 10743 1074 -355 -1285 C \nATOM 1327 NE1 TRP B 32 -44.624 8.548 -8.903 1.00 56.30 N \nANISOU 1327 NE1 TRP B 32 4919 6070 10401 851 -390 -1313 N \nATOM 1328 CE2 TRP B 32 -44.348 8.618 -10.244 1.00 60.78 C \nANISOU 1328 CE2 TRP B 32 5465 6743 10883 969 -376 -1348 C \nATOM 1329 CE3 TRP B 32 -44.754 10.131 -12.088 1.00 64.73 C \nANISOU 1329 CE3 TRP B 32 5958 7483 11154 1210 -335 -1299 C \nATOM 1330 CZ2 TRP B 32 -43.659 7.729 -11.067 1.00 66.39 C \nANISOU 1330 CZ2 TRP B 32 6150 7461 11615 996 -380 -1429 C \nATOM 1331 CZ3 TRP B 32 -44.071 9.250 -12.903 1.00 66.40 C \nANISOU 1331 CZ3 TRP B 32 6143 7704 11381 1237 -338 -1380 C \nATOM 1332 CH2 TRP B 32 -43.531 8.061 -12.391 1.00 68.48 C \nANISOU 1332 CH2 TRP B 32 6398 7852 11770 1130 -361 -1447 C \nATOM 1333 N GLY B 33 -44.983 12.650 -6.951 1.00 40.68 N \nANISOU 1333 N GLY B 33 3101 4099 8256 872 -280 -921 N \nATOM 1334 CA GLY B 33 -44.244 12.316 -5.755 1.00 40.23 C \nANISOU 1334 CA GLY B 33 3076 3905 8303 740 -271 -880 C \nATOM 1335 C GLY B 33 -44.896 13.005 -4.592 1.00 43.36 C \nANISOU 1335 C GLY B 33 3501 4265 8708 683 -276 -820 C \nATOM 1336 O GLY B 33 -45.974 13.544 -4.741 1.00 46.59 O \nANISOU 1336 O GLY B 33 3898 4752 9052 740 -293 -827 O \nATOM 1337 N SER B 34 -44.247 13.013 -3.437 1.00 50.37 N \nANISOU 1337 N SER B 34 4425 5043 9671 573 -260 -760 N \nATOM 1338 CA SER B 34 -44.810 13.710 -2.287 1.00 53.21 C \nANISOU 1338 CA SER B 34 4813 5368 10036 519 -261 -700 C \nATOM 1339 C SER B 34 -43.778 14.630 -1.636 1.00 55.59 C \nANISOU 1339 C SER B 34 5169 5613 10339 479 -210 -585 C \nATOM 1340 O SER B 34 -42.583 14.488 -1.867 1.00 55.52 O \nANISOU 1340 O SER B 34 5172 5569 10352 465 -178 -557 O \nATOM 1341 CB SER B 34 -45.348 12.715 -1.264 1.00 49.77 C \nANISOU 1341 CB SER B 34 4358 4850 9703 408 -305 -756 C \nATOM 1342 OG SER B 34 -44.303 12.203 -0.462 1.00 49.20 O \nANISOU 1342 OG SER B 34 4305 4664 9724 304 -289 -725 O \nATOM 1343 N ILE B 35 -44.255 15.567 -0.818 1.00 56.20 N \nANISOU 1343 N ILE B 35 5275 5683 10393 461 -203 -523 N \nATOM 1344 CA ILE B 35 -43.399 16.493 -0.081 1.00 54.44 C \nANISOU 1344 CA ILE B 35 5100 5409 10178 415 -158 -421 C \nATOM 1345 C ILE B 35 -43.971 16.669 1.322 1.00 56.29 C \nANISOU 1345 C ILE B 35 5343 5588 10454 324 -177 -398 C \nATOM 1346 O ILE B 35 -45.177 16.700 1.491 1.00 62.03 O \nANISOU 1346 O ILE B 35 6059 6352 11158 346 -209 -433 O \nATOM 1347 CB ILE B 35 -43.351 17.864 -0.784 1.00 52.60 C \nANISOU 1347 CB ILE B 35 4898 5244 9841 525 -117 -353 C \nATOM 1348 CG1 ILE B 35 -43.065 17.682 -2.276 1.00 53.14 C \nANISOU 1348 CG1 ILE B 35 4951 5387 9852 638 -104 -384 C \nATOM 1349 CG2 ILE B 35 -42.326 18.785 -0.127 1.00 52.40 C \nANISOU 1349 CG2 ILE B 35 4916 5161 9832 475 -68 -254 C \nATOM 1350 CD1 ILE B 35 -42.769 18.969 -3.002 1.00 54.13 C \nANISOU 1350 CD1 ILE B 35 5113 5567 9887 746 -55 -308 C \nATOM 1351 N LYS B 36 -43.121 16.787 2.330 1.00 56.10 N \nANISOU 1351 N LYS B 36 5337 5486 10491 224 -155 -342 N \nATOM 1352 CA LYS B 36 -43.609 16.868 3.705 1.00 58.97 C \nANISOU 1352 CA LYS B 36 5706 5799 10900 136 -173 -324 C \nATOM 1353 C LYS B 36 -42.868 17.923 4.532 1.00 61.74 C \nANISOU 1353 C LYS B 36 6082 6126 11250 88 -133 -232 C \nATOM 1354 O LYS B 36 -41.775 18.360 4.164 1.00 64.61 O \nANISOU 1354 O LYS B 36 6454 6489 11604 97 -92 -184 O \nATOM 1355 CB LYS B 36 -43.514 15.498 4.377 1.00 58.85 C \nANISOU 1355 CB LYS B 36 5668 5703 10989 36 -204 -376 C \nATOM 1356 N GLY B 37 -43.466 18.318 5.653 1.00 60.93 N \nANISOU 1356 N GLY B 37 5986 6005 11160 37 -145 -210 N \nATOM 1357 CA GLY B 37 -42.909 19.359 6.502 1.00 61.26 C \nANISOU 1357 CA GLY B 37 6046 6047 11184 1 -111 -131 C \nATOM 1358 C GLY B 37 -43.335 20.758 6.075 1.00 63.97 C \nANISOU 1358 C GLY B 37 6418 6437 11451 89 -88 -88 C \nATOM 1359 O GLY B 37 -42.855 21.770 6.606 1.00 63.91 O \nANISOU 1359 O GLY B 37 6423 6427 11432 71 -56 -25 O \nATOM 1360 N LEU B 38 -44.244 20.820 5.107 1.00 63.01 N \nANISOU 1360 N LEU B 38 6307 6374 11262 196 -104 -125 N \nATOM 1361 CA LEU B 38 -44.687 22.100 4.564 1.00 63.81 C \nANISOU 1361 CA LEU B 38 6441 6533 11269 303 -81 -85 C \nATOM 1362 C LEU B 38 -45.692 22.794 5.480 1.00 66.27 C \nANISOU 1362 C LEU B 38 6766 6856 11557 299 -97 -70 C \nATOM 1363 O LEU B 38 -46.244 22.178 6.389 1.00 67.97 O \nANISOU 1363 O LEU B 38 6961 7045 11820 227 -131 -102 O \nATOM 1364 CB LEU B 38 -45.292 21.896 3.173 1.00 59.23 C \nANISOU 1364 CB LEU B 38 5855 6031 10621 426 -93 -130 C \nATOM 1365 CG LEU B 38 -44.273 21.478 2.116 1.00 55.80 C \nANISOU 1365 CG LEU B 38 5415 5598 10190 457 -69 -135 C \nATOM 1366 CD1 LEU B 38 -44.933 21.211 0.776 1.00 54.98 C \nANISOU 1366 CD1 LEU B 38 5291 5583 10015 580 -84 -187 C \nATOM 1367 CD2 LEU B 38 -43.219 22.557 1.987 1.00 54.05 C \nANISOU 1367 CD2 LEU B 38 5232 5354 9950 473 -11 -50 C \nATOM 1368 N THR B 39 -45.920 24.081 5.241 1.00 67.54 N \nANISOU 1368 N THR B 39 6964 7053 11645 379 -70 -21 N \nATOM 1369 CA THR B 39 -46.999 24.797 5.910 1.00 70.05 C \nANISOU 1369 CA THR B 39 7296 7396 11922 403 -85 -11 C \nATOM 1370 C THR B 39 -48.241 24.746 5.027 1.00 72.58 C \nANISOU 1370 C THR B 39 7608 7804 12165 520 -112 -54 C \nATOM 1371 O THR B 39 -48.162 24.996 3.823 1.00 72.41 O \nANISOU 1371 O THR B 39 7594 7834 12083 622 -95 -51 O \nATOM 1372 CB THR B 39 -46.639 26.267 6.185 1.00 72.43 C \nANISOU 1372 CB THR B 39 7644 7688 12187 431 -42 63 C \nATOM 1373 OG1 THR B 39 -45.471 26.335 7.014 1.00 71.46 O \nANISOU 1373 OG1 THR B 39 7514 7502 12135 322 -18 99 O \nATOM 1374 CG2 THR B 39 -47.790 26.964 6.894 1.00 74.59 C \nANISOU 1374 CG2 THR B 39 7932 7989 12418 459 -60 67 C \nATOM 1375 N GLU B 40 -49.385 24.421 5.622 1.00 73.77 N \nANISOU 1375 N GLU B 40 7736 7979 12313 508 -152 -94 N \nATOM 1376 CA GLU B 40 -50.595 24.202 4.839 1.00 75.21 C \nANISOU 1376 CA GLU B 40 7890 8258 12427 607 -183 -145 C \nATOM 1377 C GLU B 40 -50.854 25.353 3.872 1.00 75.88 C \nANISOU 1377 C GLU B 40 8005 8418 12407 750 -155 -106 C \nATOM 1378 O GLU B 40 -50.638 26.514 4.210 1.00 78.44 O \nANISOU 1378 O GLU B 40 8378 8721 12703 772 -123 -42 O \nATOM 1379 CB GLU B 40 -51.814 23.980 5.738 1.00 75.16 C \nANISOU 1379 CB GLU B 40 7861 8272 12424 579 -222 -177 C \nATOM 1380 CG GLU B 40 -53.027 23.443 4.968 1.00 74.98 C \nANISOU 1380 CG GLU B 40 7788 8351 12348 658 -260 -244 C \nATOM 1381 CD GLU B 40 -54.285 23.393 5.806 1.00 74.82 C \nANISOU 1381 CD GLU B 40 7746 8365 12317 646 -294 -268 C \nATOM 1382 OE1 GLU B 40 -54.164 23.392 7.047 1.00 76.11 O \nANISOU 1382 OE1 GLU B 40 7927 8456 12537 554 -295 -248 O \nATOM 1383 OE2 GLU B 40 -55.393 23.364 5.225 1.00 74.36 O \nANISOU 1383 OE2 GLU B 40 7650 8413 12192 729 -319 -306 O \nATOM 1384 N GLY B 41 -51.310 25.024 2.668 1.00 87.01 N \nANISOU 1384 N GLY B 41 8932 10655 13473 1437 1869 3342 N \nATOM 1385 CA GLY B 41 -51.637 26.036 1.683 1.00 84.22 C \nANISOU 1385 CA GLY B 41 8563 10254 13183 1385 1845 3328 C \nATOM 1386 C GLY B 41 -51.042 25.723 0.330 1.00 82.56 C \nANISOU 1386 C GLY B 41 8346 10017 13007 1287 1778 3313 C \nATOM 1387 O GLY B 41 -50.795 24.561 0.016 1.00 86.14 O \nANISOU 1387 O GLY B 41 8801 10476 13452 1246 1761 3339 O \nATOM 1388 N LEU B 42 -50.817 26.758 -0.474 1.00 77.83 N \nANISOU 1388 N LEU B 42 7737 9386 12449 1254 1742 3275 N \nATOM 1389 CA LEU B 42 -50.161 26.593 -1.767 1.00 74.06 C \nANISOU 1389 CA LEU B 42 7256 8887 11998 1171 1680 3259 C \nATOM 1390 C LEU B 42 -48.676 26.906 -1.651 1.00 72.62 C \nANISOU 1390 C LEU B 42 7087 8714 11792 1186 1632 3162 C \nATOM 1391 O LEU B 42 -48.284 27.856 -0.972 1.00 72.49 O \nANISOU 1391 O LEU B 42 7073 8698 11769 1246 1635 3100 O \nATOM 1392 CB LEU B 42 -50.787 27.508 -2.820 1.00 70.31 C \nANISOU 1392 CB LEU B 42 6757 8372 11585 1123 1671 3289 C \nATOM 1393 CG LEU B 42 -52.226 27.256 -3.270 1.00 67.49 C \nANISOU 1393 CG LEU B 42 6379 7997 11267 1092 1702 3388 C \nATOM 1394 CD1 LEU B 42 -52.702 28.433 -4.125 1.00 66.41 C \nANISOU 1394 CD1 LEU B 42 6219 7826 11188 1063 1694 3408 C \nATOM 1395 CD2 LEU B 42 -52.358 25.934 -4.022 1.00 63.72 C \nANISOU 1395 CD2 LEU B 42 5902 7529 10778 1040 1657 3399 C \nATOM 1396 N HIS B 43 -47.857 26.105 -2.322 1.00 69.41 N \nANISOU 1396 N HIS B 43 6686 8309 11377 1135 1586 3147 N \nATOM 1397 CA HIS B 43 -46.410 26.299 -2.302 1.00 62.03 C \nANISOU 1397 CA HIS B 43 5763 7380 10427 1141 1538 3061 C \nATOM 1398 C HIS B 43 -45.824 26.322 -3.697 1.00 60.12 C \nANISOU 1398 C HIS B 43 5515 7110 10219 1063 1488 3054 C \nATOM 1399 O HIS B 43 -46.049 25.401 -4.486 1.00 59.55 O \nANISOU 1399 O HIS B 43 5440 7034 10153 1009 1476 3099 O \nATOM 1400 CB HIS B 43 -45.732 25.211 -1.496 1.00 54.34 C \nANISOU 1400 CB HIS B 43 4804 6442 9399 1173 1535 3041 C \nATOM 1401 CG HIS B 43 -45.917 25.358 -0.026 1.00 56.68 C \nANISOU 1401 CG HIS B 43 5110 6775 9650 1270 1574 3029 C \nATOM 1402 ND1 HIS B 43 -44.995 25.991 0.778 1.00 58.53 N \nANISOU 1402 ND1 HIS B 43 5353 7027 9859 1338 1552 2944 N \nATOM 1403 CD2 HIS B 43 -46.916 24.953 0.791 1.00 60.63 C \nANISOU 1403 CD2 HIS B 43 5611 7299 10125 1315 1634 3092 C \nATOM 1404 CE1 HIS B 43 -45.415 25.966 2.029 1.00 62.71 C \nANISOU 1404 CE1 HIS B 43 5890 7594 10343 1428 1596 2954 C \nATOM 1405 NE2 HIS B 43 -46.580 25.344 2.064 1.00 65.11 N \nANISOU 1405 NE2 HIS B 43 6190 7903 10645 1414 1650 3047 N \nATOM 1406 N GLY B 44 -45.079 27.389 -3.980 1.00 57.19 N \nANISOU 1406 N GLY B 44 5138 6718 9873 1063 1460 2997 N \nATOM 1407 CA GLY B 44 -44.378 27.552 -5.238 1.00 57.33 C \nANISOU 1407 CA GLY B 44 5150 6712 9922 1000 1417 2988 C \nATOM 1408 C GLY B 44 -43.381 26.424 -5.427 1.00 58.10 C \nANISOU 1408 C GLY B 44 5261 6824 9989 977 1382 2960 C \nATOM 1409 O GLY B 44 -42.733 25.970 -4.484 1.00 56.03 O \nANISOU 1409 O GLY B 44 5012 6586 9693 1019 1378 2915 O \nATOM 1410 N PHE B 45 -43.257 25.984 -6.668 1.00 54.06 N \nANISOU 1410 N PHE B 45 4746 6299 9494 914 1356 2990 N \nATOM 1411 CA PHE B 45 -42.623 24.736 -6.962 1.00 50.71 C \nANISOU 1411 CA PHE B 45 4332 5884 9050 888 1331 2981 C \nATOM 1412 C PHE B 45 -42.270 24.816 -8.419 1.00 52.11 C \nANISOU 1412 C PHE B 45 4502 6042 9254 833 1296 2994 C \nATOM 1413 O PHE B 45 -43.137 25.111 -9.234 1.00 45.51 O \nANISOU 1413 O PHE B 45 3655 5198 8440 808 1300 3052 O \nATOM 1414 CB PHE B 45 -43.622 23.601 -6.705 1.00 52.01 C \nANISOU 1414 CB PHE B 45 4497 6062 9201 886 1358 3041 C \nATOM 1415 CG PHE B 45 -43.212 22.258 -7.277 1.00 53.68 C \nANISOU 1415 CG PHE B 45 4713 6270 9411 850 1332 3046 C \nATOM 1416 CD1 PHE B 45 -42.474 21.353 -6.513 1.00 52.77 C \nANISOU 1416 CD1 PHE B 45 4609 6170 9271 869 1332 3015 C \nATOM 1417 CD2 PHE B 45 -43.581 21.894 -8.568 1.00 52.04 C \nANISOU 1417 CD2 PHE B 45 4496 6046 9230 802 1307 3082 C \nATOM 1418 CE1 PHE B 45 -42.098 20.118 -7.024 1.00 50.31 C \nANISOU 1418 CE1 PHE B 45 4298 5849 8969 837 1311 3018 C \nATOM 1419 CE2 PHE B 45 -43.213 20.661 -9.087 1.00 52.28 C \nANISOU 1419 CE2 PHE B 45 4528 6071 9264 777 1280 3074 C \nATOM 1420 CZ PHE B 45 -42.469 19.769 -8.307 1.00 51.68 C \nANISOU 1420 CZ PHE B 45 4463 6001 9173 791 1286 3046 C \nATOM 1421 N HIS B 46 -40.997 24.572 -8.740 1.00 57.60 N \nANISOU 1421 N HIS B 46 5205 6733 9948 818 1263 2944 N \nATOM 1422 CA HIS B 46 -40.564 24.530 -10.129 1.00 60.02 C \nANISOU 1422 CA HIS B 46 5506 7026 10273 773 1231 2956 C \nATOM 1423 C HIS B 46 -39.050 24.455 -10.340 1.00 56.34 C \nANISOU 1423 C HIS B 46 5046 6551 9811 764 1201 2894 C \nATOM 1424 O HIS B 46 -38.273 24.225 -9.404 1.00 53.61 O \nANISOU 1424 O HIS B 46 4708 6210 9451 790 1197 2838 O \nATOM 1425 CB HIS B 46 -41.093 25.744 -10.847 1.00 65.21 C \nANISOU 1425 CB HIS B 46 6147 7668 10960 762 1237 2996 C \nATOM 1426 CG HIS B 46 -40.701 27.017 -10.187 1.00 68.18 C \nANISOU 1426 CG HIS B 46 6518 8029 11360 790 1250 2957 C \nATOM 1427 ND1 HIS B 46 -39.399 27.466 -10.175 1.00 65.56 N \nANISOU 1427 ND1 HIS B 46 6185 7679 11045 791 1228 2896 N \nATOM 1428 CD2 HIS B 46 -41.425 27.918 -9.484 1.00 70.14 C \nANISOU 1428 CD2 HIS B 46 6757 8270 11624 821 1280 2964 C \nATOM 1429 CE1 HIS B 46 -39.344 28.604 -9.515 1.00 70.51 C \nANISOU 1429 CE1 HIS B 46 6802 8288 11701 823 1241 2866 C \nATOM 1430 NE2 HIS B 46 -40.557 28.896 -9.075 1.00 73.80 N \nANISOU 1430 NE2 HIS B 46 7215 8712 12116 843 1273 2904 N \nATOM 1431 N VAL B 47 -38.654 24.659 -11.593 1.00 50.28 N \nANISOU 1431 N VAL B 47 4271 5771 9061 732 1178 2909 N \nATOM 1432 CA VAL B 47 -37.283 24.446 -12.018 1.00 47.52 C \nANISOU 1432 CA VAL B 47 3925 5411 8720 718 1151 2862 C \nATOM 1433 C VAL B 47 -36.442 25.729 -12.120 1.00 50.03 C \nANISOU 1433 C VAL B 47 4233 5704 9074 720 1147 2834 C \nATOM 1434 O VAL B 47 -36.843 26.705 -12.738 1.00 44.78 O \nANISOU 1434 O VAL B 47 3554 5027 8434 712 1156 2875 O \nATOM 1435 CB VAL B 47 -37.232 23.692 -13.370 1.00 43.79 C \nANISOU 1435 CB VAL B 47 3449 4945 8244 688 1128 2890 C \nATOM 1436 CG1 VAL B 47 -35.829 23.184 -13.621 1.00 44.27 C \nANISOU 1436 CG1 VAL B 47 3514 4996 8310 678 1106 2837 C \nATOM 1437 CG2 VAL B 47 -38.182 22.540 -13.358 1.00 37.49 C \nANISOU 1437 CG2 VAL B 47 2652 4163 7428 686 1129 2919 C \nATOM 1438 N HIS B 48 -35.261 25.713 -11.513 1.00 59.64 N \nANISOU 1438 N HIS B 48 5453 6910 10298 732 1133 2766 N \nATOM 1439 CA HIS B 48 -34.301 26.801 -11.693 1.00 63.93 C \nANISOU 1439 CA HIS B 48 5982 7421 10888 731 1124 2733 C \nATOM 1440 C HIS B 48 -33.220 26.371 -12.669 1.00 66.96 C \nANISOU 1440 C HIS B 48 6364 7793 11284 702 1103 2725 C \nATOM 1441 O HIS B 48 -33.170 25.211 -13.075 1.00 66.19 O \nANISOU 1441 O HIS B 48 6277 7713 11157 688 1093 2732 O \nATOM 1442 CB HIS B 48 -33.675 27.231 -10.366 1.00 64.42 C \nANISOU 1442 CB HIS B 48 6041 7476 10961 771 1116 2658 C \nATOM 1443 CG HIS B 48 -34.608 27.987 -9.474 1.00 66.58 C \nANISOU 1443 CG HIS B 48 6310 7754 11234 810 1137 2659 C \nATOM 1444 ND1 HIS B 48 -34.221 29.113 -8.777 1.00 67.24 N \nANISOU 1444 ND1 HIS B 48 6378 7812 11359 844 1132 2605 N \nATOM 1445 CD2 HIS B 48 -35.908 27.777 -9.159 1.00 65.95 C \nANISOU 1445 CD2 HIS B 48 6236 7697 11123 823 1164 2704 C \nATOM 1446 CE1 HIS B 48 -35.244 29.563 -8.076 1.00 67.10 C \nANISOU 1446 CE1 HIS B 48 6359 7804 11332 880 1156 2616 C \nATOM 1447 NE2 HIS B 48 -36.278 28.768 -8.286 1.00 65.48 N \nANISOU 1447 NE2 HIS B 48 6167 7629 11082 866 1178 2679 N \nATOM 1448 N GLU B 49 -32.342 27.314 -13.008 1.00 68.35 N \nANISOU 1448 N GLU B 49 6525 7936 11510 695 1097 2709 N \nATOM 1449 CA GLU B 49 -31.387 27.172 -14.109 1.00 64.75 C \nANISOU 1449 CA GLU B 49 6063 7465 11075 669 1086 2717 C \nATOM 1450 C GLU B 49 -30.213 26.230 -13.846 1.00 59.17 C \nANISOU 1450 C GLU B 49 5364 6756 10363 667 1065 2656 C \nATOM 1451 O GLU B 49 -29.818 25.453 -14.730 1.00 53.60 O \nANISOU 1451 O GLU B 49 4662 6057 9646 649 1058 2668 O \nATOM 1452 CB GLU B 49 -30.850 28.554 -14.484 1.00 68.89 C \nANISOU 1452 CB GLU B 49 6564 7947 11666 664 1093 2726 C \nATOM 1453 CG GLU B 49 -30.169 28.640 -15.835 1.00 72.24 C \nANISOU 1453 CG GLU B 49 6978 8358 12112 642 1093 2766 C \nATOM 1454 CD GLU B 49 -30.010 30.079 -16.300 1.00 77.92 C \nANISOU 1454 CD GLU B 49 7670 9035 12899 638 1111 2805 C \nATOM 1455 OE1 GLU B 49 -30.596 30.983 -15.658 1.00 80.72 O \nANISOU 1455 OE1 GLU B 49 8014 9371 13284 649 1123 2805 O \nATOM 1456 OE2 GLU B 49 -29.308 30.308 -17.308 1.00 79.55 O \nANISOU 1456 OE2 GLU B 49 7865 9227 13134 626 1115 2839 O \nATOM 1457 N PHE B 50 -29.645 26.310 -12.646 1.00 58.90 N \nANISOU 1457 N PHE B 50 5328 6713 10339 689 1052 2590 N \nATOM 1458 CA PHE B 50 -28.377 25.626 -12.364 1.00 55.60 C \nANISOU 1458 CA PHE B 50 4909 6285 9929 688 1030 2532 C \nATOM 1459 C PHE B 50 -28.558 24.463 -11.408 1.00 53.34 C \nANISOU 1459 C PHE B 50 4639 6031 9595 708 1022 2506 C \nATOM 1460 O PHE B 50 -29.296 24.575 -10.427 1.00 49.32 O \nANISOU 1460 O PHE B 50 4136 5545 9060 739 1028 2501 O \nATOM 1461 CB PHE B 50 -27.340 26.616 -11.801 1.00 51.54 C \nANISOU 1461 CB PHE B 50 4373 5734 9475 702 1012 2473 C \nATOM 1462 CG PHE B 50 -27.183 27.864 -12.634 1.00 50.14 C \nANISOU 1462 CG PHE B 50 4175 5516 9360 684 1025 2504 C \nATOM 1463 CD1 PHE B 50 -26.877 27.780 -13.988 1.00 46.98 C \nANISOU 1463 CD1 PHE B 50 3773 5105 8973 652 1037 2555 C \nATOM 1464 CD2 PHE B 50 -27.391 29.119 -12.078 1.00 53.01 C \nANISOU 1464 CD2 PHE B 50 4519 5852 9769 703 1027 2487 C \nATOM 1465 CE1 PHE B 50 -26.754 28.922 -14.766 1.00 43.01 C \nANISOU 1465 CE1 PHE B 50 3248 4565 8527 640 1054 2598 C \nATOM 1466 CE2 PHE B 50 -27.276 30.271 -12.855 1.00 50.18 C \nANISOU 1466 CE2 PHE B 50 4138 5451 9478 685 1044 2524 C \nATOM 1467 CZ PHE B 50 -26.950 30.167 -14.197 1.00 44.65 C \nANISOU 1467 CZ PHE B 50 3435 4740 8788 653 1059 2585 C \nATOM 1468 N GLY B 51 -27.868 23.356 -11.694 1.00 53.97 N \nANISOU 1468 N GLY B 51 4725 6112 9669 692 1012 2492 N \nATOM 1469 CA GLY B 51 -27.847 22.209 -10.801 1.00 51.25 C \nANISOU 1469 CA GLY B 51 4391 5791 9291 710 1005 2471 C \nATOM 1470 C GLY B 51 -26.739 22.349 -9.782 1.00 49.45 C \nANISOU 1470 C GLY B 51 4152 5557 9081 738 978 2406 C \nATOM 1471 O GLY B 51 -25.939 21.429 -9.572 1.00 52.69 O \nANISOU 1471 O GLY B 51 4562 5966 9493 736 963 2381 O \nATOM 1472 N ASP B 52 -26.701 23.508 -9.136 1.00 48.56 N \nANISOU 1472 N ASP B 52 4027 5438 8985 767 967 2375 N \nATOM 1473 CA ASP B 52 -25.584 23.888 -8.275 1.00 49.93 C \nANISOU 1473 CA ASP B 52 4184 5600 9188 799 931 2305 C \nATOM 1474 C ASP B 52 -25.984 24.080 -6.807 1.00 50.49 C \nANISOU 1474 C ASP B 52 4256 5706 9224 865 917 2273 C \nATOM 1475 O ASP B 52 -26.522 25.123 -6.429 1.00 57.82 O \nANISOU 1475 O ASP B 52 5177 6631 10160 894 920 2262 O \nATOM 1476 CB ASP B 52 -24.937 25.160 -8.827 1.00 51.19 C \nANISOU 1476 CB ASP B 52 4320 5711 9419 783 923 2284 C \nATOM 1477 CG ASP B 52 -23.701 25.576 -8.047 1.00 50.10 C \nANISOU 1477 CG ASP B 52 4157 5552 9326 812 879 2207 C \nATOM 1478 OD1 ASP B 52 -23.463 25.002 -6.958 0.70 49.57 O \nANISOU 1478 OD1 ASP B 52 4092 5516 9226 856 852 2170 O \nATOM 1479 OD2 ASP B 52 -22.990 26.489 -8.517 0.70 42.43 O \nANISOU 1479 OD2 ASP B 52 3162 4532 8426 794 871 2188 O \nATOM 1480 N ASN B 53 -25.725 23.063 -5.996 1.00 43.90 N \nANISOU 1480 N ASN B 53 3426 4902 8350 894 903 2261 N \nATOM 1481 CA ASN B 53 -26.058 23.070 -4.576 1.00 45.44 C \nANISOU 1481 CA ASN B 53 3624 5141 8502 968 890 2238 C \nATOM 1482 C ASN B 53 -24.877 23.571 -3.740 1.00 48.03 C \nANISOU 1482 C ASN B 53 3928 5463 8858 1017 835 2158 C \nATOM 1483 O ASN B 53 -24.819 23.366 -2.532 1.00 39.70 O \nANISOU 1483 O ASN B 53 2872 4449 7764 1088 811 2133 O \nATOM 1484 CB ASN B 53 -26.474 21.652 -4.156 1.00 51.24 C \nANISOU 1484 CB ASN B 53 4375 5914 9179 976 909 2282 C \nATOM 1485 CG ASN B 53 -26.666 21.491 -2.643 1.00 57.17 C \nANISOU 1485 CG ASN B 53 5127 6717 9879 1061 896 2267 C \nATOM 1486 OD1 ASN B 53 -25.804 20.932 -1.955 1.00 59.57 O \nANISOU 1486 OD1 ASN B 53 5423 7038 10174 1095 863 2240 O \nATOM 1487 ND2 ASN B 53 -27.809 21.945 -2.130 1.00 55.01 N \nANISOU 1487 ND2 ASN B 53 4863 6469 9569 1099 923 2290 N \nATOM 1488 N THR B 54 -23.936 24.248 -4.388 1.00 47.39 N \nANISOU 1488 N THR B 54 3826 5332 8847 984 813 2122 N \nATOM 1489 CA THR B 54 -22.699 24.637 -3.713 1.00 51.96 C \nANISOU 1489 CA THR B 54 4377 5898 9467 1023 756 2046 C \nATOM 1490 C THR B 54 -22.936 25.483 -2.454 1.00 55.31 C \nANISOU 1490 C THR B 54 4789 6346 9881 1111 724 1990 C \nATOM 1491 O THR B 54 -22.350 25.215 -1.402 1.00 56.22 O \nANISOU 1491 O THR B 54 4891 6491 9977 1176 678 1945 O \nATOM 1492 CB THR B 54 -21.732 25.342 -4.682 1.00 54.92 C \nANISOU 1492 CB THR B 54 4728 6207 9933 969 746 2023 C \nATOM 1493 OG1 THR B 54 -22.493 25.972 -5.721 1.00 57.39 O \nANISOU 1493 OG1 THR B 54 5049 6492 10265 921 792 2072 O \nATOM 1494 CG2 THR B 54 -20.787 24.336 -5.325 1.00 50.44 C \nANISOU 1494 CG2 THR B 54 4160 5624 9382 920 744 2037 C \nATOM 1495 N ALA B 55 -23.801 26.492 -2.561 1.00 55.83 N \nANISOU 1495 N ALA B 55 4855 6397 9960 1118 749 1995 N \nATOM 1496 CA ALA B 55 -24.172 27.320 -1.414 1.00 57.49 C \nANISOU 1496 CA ALA B 55 5053 6628 10162 1206 727 1942 C \nATOM 1497 C ALA B 55 -25.614 27.078 -0.976 1.00 59.60 C \nANISOU 1497 C ALA B 55 5349 6943 10352 1239 773 1995 C \nATOM 1498 O ALA B 55 -26.272 27.980 -0.464 1.00 61.56 O \nANISOU 1498 O ALA B 55 5592 7193 10606 1289 780 1972 O \nATOM 1499 CB ALA B 55 -23.972 28.790 -1.742 1.00 56.85 C \nANISOU 1499 CB ALA B 55 4943 6484 10174 1197 718 1896 C \nATOM 1500 N GLY B 56 -26.106 25.861 -1.182 1.00 62.57 N \nANISOU 1500 N GLY B 56 5753 7355 10666 1211 806 2065 N \nATOM 1501 CA GLY B 56 -27.494 25.542 -0.891 1.00 66.27 C \nANISOU 1501 CA GLY B 56 6246 7862 11070 1229 856 2126 C \nATOM 1502 C GLY B 56 -28.400 25.813 -2.080 1.00 66.18 C \nANISOU 1502 C GLY B 56 6246 7820 11080 1154 906 2188 C \nATOM 1503 O GLY B 56 -27.955 25.773 -3.225 1.00 65.89 O \nANISOU 1503 O GLY B 56 6206 7744 11086 1080 908 2204 O \nATOM 1504 N CYS B 57 -29.669 26.101 -1.804 1.00 63.52 N \nANISOU 1504 N CYS B 57 7895 6342 9899 105 210 2340 N \nATOM 1505 CA CYS B 57 -30.662 26.333 -2.850 1.00 61.42 C \nANISOU 1505 CA CYS B 57 7506 6101 9732 63 152 2429 C \nATOM 1506 C CYS B 57 -30.389 27.614 -3.628 1.00 57.72 C \nANISOU 1506 C CYS B 57 6948 5680 9301 108 150 2433 C \nATOM 1507 O CYS B 57 -30.757 27.730 -4.801 1.00 55.47 O \nANISOU 1507 O CYS B 57 6604 5420 9053 80 71 2481 O \nATOM 1508 CB CYS B 57 -32.062 26.381 -2.242 1.00 64.60 C \nANISOU 1508 CB CYS B 57 7789 6495 10263 24 206 2511 C \nATOM 1509 SG CYS B 57 -32.669 24.775 -1.646 1.00 72.53 S \nANISOU 1509 SG CYS B 57 8876 7445 11236 -51 183 2528 S \nATOM 1510 N THR B 58 -29.723 28.556 -2.962 1.00 58.23 N \nANISOU 1510 N THR B 58 7008 5760 9355 176 235 2379 N \nATOM 1511 CA THR B 58 -29.385 29.876 -3.506 1.00 54.00 C \nANISOU 1511 CA THR B 58 6392 5272 8855 226 252 2373 C \nATOM 1512 C THR B 58 -28.648 29.818 -4.844 1.00 52.95 C \nANISOU 1512 C THR B 58 6312 5160 8647 227 150 2346 C \nATOM 1513 O THR B 58 -28.909 30.617 -5.761 1.00 50.68 O \nANISOU 1513 O THR B 58 5927 4910 8419 229 120 2385 O \nATOM 1514 CB THR B 58 -28.464 30.623 -2.519 1.00 54.53 C \nANISOU 1514 CB THR B 58 6495 5347 8877 298 350 2293 C \nATOM 1515 OG1 THR B 58 -29.036 30.611 -1.205 1.00 55.89 O \nANISOU 1515 OG1 THR B 58 6634 5498 9105 298 449 2307 O \nATOM 1516 CG2 THR B 58 -28.220 32.053 -2.972 1.00 55.47 C \nANISOU 1516 CG2 THR B 58 6517 5516 9043 347 381 2290 C \nATOM 1517 N SER B 59 -27.716 28.871 -4.940 1.00 52.19 N \nANISOU 1517 N SER B 59 6372 5040 8419 226 98 2277 N \nATOM 1518 CA SER B 59 -26.824 28.769 -6.091 1.00 51.78 C \nANISOU 1518 CA SER B 59 6393 5004 8277 236 10 2233 C \nATOM 1519 C SER B 59 -27.487 28.109 -7.299 1.00 51.95 C \nANISOU 1519 C SER B 59 6390 5028 8322 170 -98 2298 C \nATOM 1520 O SER B 59 -26.861 27.906 -8.342 1.00 47.27 O \nANISOU 1520 O SER B 59 5855 4448 7658 169 -179 2270 O \nATOM 1521 CB SER B 59 -25.550 28.033 -5.696 1.00 51.19 C \nANISOU 1521 CB SER B 59 6494 4901 8056 264 0 2132 C \nATOM 1522 OG SER B 59 -25.667 27.509 -4.387 1.00 50.10 O \nANISOU 1522 OG SER B 59 6402 4726 7908 262 65 2115 O \nATOM 1523 N ALA B 60 -28.767 27.792 -7.143 1.00 51.65 N \nANISOU 1523 N ALA B 60 6262 4979 8384 115 -99 2385 N \nATOM 1524 CA ALA B 60 -29.574 27.282 -8.230 1.00 49.37 C \nANISOU 1524 CA ALA B 60 5923 4697 8137 47 -197 2458 C \nATOM 1525 C ALA B 60 -29.900 28.429 -9.172 1.00 56.04 C \nANISOU 1525 C ALA B 60 6640 5591 9064 56 -218 2504 C \nATOM 1526 O ALA B 60 -30.187 28.222 -10.356 1.00 59.24 O \nANISOU 1526 O ALA B 60 7019 6012 9476 13 -314 2543 O \nATOM 1527 CB ALA B 60 -30.831 26.691 -7.674 1.00 47.67 C \nANISOU 1527 CB ALA B 60 5647 4458 8009 -11 -183 2533 C \nATOM 1528 N GLY B 61 -29.854 29.645 -8.626 1.00 55.72 N \nANISOU 1528 N GLY B 61 6519 5572 9082 109 -128 2499 N \nATOM 1529 CA GLY B 61 -30.133 30.856 -9.371 1.00 51.89 C \nANISOU 1529 CA GLY B 61 5908 5131 8677 124 -131 2538 C \nATOM 1530 C GLY B 61 -31.590 31.076 -9.751 1.00 53.40 C \nANISOU 1530 C GLY B 61 5943 5334 9013 71 -153 2651 C \nATOM 1531 O GLY B 61 -32.520 30.537 -9.127 1.00 45.58 O \nANISOU 1531 O GLY B 61 4914 4318 8086 33 -131 2702 O \nATOM 1532 N PRO B 62 -31.799 31.882 -10.802 1.00 57.77 N \nANISOU 1532 N PRO B 62 6405 5927 9619 67 -199 2689 N \nATOM 1533 CA PRO B 62 -33.140 32.226 -11.274 1.00 60.16 C \nANISOU 1533 CA PRO B 62 6550 6245 10063 19 -226 2795 C \nATOM 1534 C PRO B 62 -33.842 31.017 -11.876 1.00 61.51 C \nANISOU 1534 C PRO B 62 6741 6397 10233 -61 -328 2848 C \nATOM 1535 O PRO B 62 -33.174 30.036 -12.223 1.00 58.66 O \nANISOU 1535 O PRO B 62 6513 6020 9756 -79 -393 2800 O \nATOM 1536 CB PRO B 62 -32.869 33.277 -12.353 1.00 58.34 C \nANISOU 1536 CB PRO B 62 6256 6061 9851 36 -262 2801 C \nATOM 1537 CG PRO B 62 -31.491 32.963 -12.838 1.00 56.82 C \nANISOU 1537 CG PRO B 62 6213 5870 9506 64 -305 2707 C \nATOM 1538 CD PRO B 62 -30.746 32.494 -11.632 1.00 55.92 C \nANISOU 1538 CD PRO B 62 6215 5724 9308 105 -231 2630 C \nATOM 1539 N HIS B 63 -35.172 31.105 -11.974 1.00 61.60 N \nANISOU 1539 N HIS B 63 6619 6411 10374 -108 -340 2945 N \nATOM 1540 CA HIS B 63 -36.011 30.081 -12.597 1.00 56.75 C \nANISOU 1540 CA HIS B 63 5997 5785 9779 -189 -438 3007 C \nATOM 1541 C HIS B 63 -35.483 29.734 -13.994 1.00 48.00 C \nANISOU 1541 C HIS B 63 4951 4697 8591 -219 -560 2991 C \nATOM 1542 O HIS B 63 -34.941 30.597 -14.682 1.00 46.91 O \nANISOU 1542 O HIS B 63 4792 4591 8440 -188 -573 2971 O \nATOM 1543 CB HIS B 63 -37.474 30.564 -12.685 1.00 58.90 C \nANISOU 1543 CB HIS B 63 6094 6068 10216 -225 -436 3115 C \nATOM 1544 CG HIS B 63 -38.110 30.858 -11.357 1.00 57.03 C \nANISOU 1544 CG HIS B 63 5790 5812 10068 -202 -319 3136 C \nATOM 1545 ND1 HIS B 63 -39.453 31.136 -11.221 1.00 55.95 N \nANISOU 1545 ND1 HIS B 63 5506 5676 10076 -232 -305 3227 N \nATOM 1546 CD2 HIS B 63 -37.590 30.915 -10.108 1.00 56.79 C \nANISOU 1546 CD2 HIS B 63 5819 5759 9999 -152 -212 3076 C \nATOM 1547 CE1 HIS B 63 -39.733 31.359 -9.950 1.00 54.12 C \nANISOU 1547 CE1 HIS B 63 5246 5424 9892 -200 -192 3220 C \nATOM 1548 NE2 HIS B 63 -38.621 31.222 -9.251 1.00 54.48 N \nANISOU 1548 NE2 HIS B 63 5416 5456 9828 -153 -134 3130 N \nATOM 1549 N PHE B 64 -35.629 28.474 -14.398 1.00 44.29 N \nANISOU 1549 N PHE B 64 4557 4207 8064 -279 -646 2998 N \nATOM 1550 CA PHE B 64 -35.136 28.022 -15.695 1.00 45.52 C \nANISOU 1550 CA PHE B 64 4779 4379 8138 -312 -762 2980 C \nATOM 1551 C PHE B 64 -35.914 28.695 -16.794 1.00 48.72 C \nANISOU 1551 C PHE B 64 5053 4821 8639 -348 -829 3058 C \nATOM 1552 O PHE B 64 -37.083 28.396 -17.016 1.00 51.25 O \nANISOU 1552 O PHE B 64 5284 5140 9051 -408 -872 3142 O \nATOM 1553 CB PHE B 64 -35.239 26.497 -15.826 1.00 50.03 C \nANISOU 1553 CB PHE B 64 5451 4920 8637 -373 -836 2976 C \nATOM 1554 CG PHE B 64 -34.843 25.964 -17.189 1.00 51.80 C \nANISOU 1554 CG PHE B 64 5736 5161 8784 -414 -960 2963 C \nATOM 1555 CD1 PHE B 64 -33.720 26.444 -17.845 1.00 46.95 C \nANISOU 1555 CD1 PHE B 64 5184 4570 8087 -372 -978 2896 C \nATOM 1556 CD2 PHE B 64 -35.585 24.955 -17.796 1.00 53.63 C \nANISOU 1556 CD2 PHE B 64 5966 5386 9024 -496 -1057 3014 C \nATOM 1557 CE1 PHE B 64 -33.362 25.942 -19.086 1.00 45.62 C \nANISOU 1557 CE1 PHE B 64 5072 4415 7846 -411 -1088 2882 C \nATOM 1558 CE2 PHE B 64 -35.230 24.444 -19.030 1.00 44.17 C \nANISOU 1558 CE2 PHE B 64 4825 4204 7754 -536 -1169 3000 C \nATOM 1559 CZ PHE B 64 -34.124 24.935 -19.680 1.00 43.40 C \nANISOU 1559 CZ PHE B 64 4787 4127 7575 -495 -1184 2934 C \nATOM 1560 N ASN B 65 -35.269 29.631 -17.470 1.00 51.32 N \nANISOU 1560 N ASN B 65 5368 5183 8950 -311 -836 3030 N \nATOM 1561 CA ASN B 65 -35.953 30.401 -18.483 1.00 57.08 C \nANISOU 1561 CA ASN B 65 5969 5948 9771 -341 -892 3101 C \nATOM 1562 C ASN B 65 -35.126 30.518 -19.749 1.00 60.69 C \nANISOU 1562 C ASN B 65 6488 6431 10140 -346 -975 3060 C \nATOM 1563 O ASN B 65 -34.410 31.501 -19.942 1.00 56.80 O \nANISOU 1563 O ASN B 65 5992 5962 9627 -293 -939 3017 O \nATOM 1564 CB ASN B 65 -36.326 31.777 -17.950 1.00 61.12 C \nANISOU 1564 CB ASN B 65 6348 6478 10398 -293 -796 3132 C \nATOM 1565 CG ASN B 65 -36.908 32.676 -19.027 1.00 64.57 C \nANISOU 1565 CG ASN B 65 6657 6952 10924 -319 -851 3198 C \nATOM 1566 OD1 ASN B 65 -36.646 33.882 -19.054 1.00 64.72 O \nANISOU 1566 OD1 ASN B 65 6613 6998 10982 -272 -798 3188 O \nATOM 1567 ND2 ASN B 65 -37.687 32.087 -19.934 1.00 63.84 N \nANISOU 1567 ND2 ASN B 65 6528 6864 10864 -395 -959 3263 N \nATOM 1568 N PRO B 66 -35.217 29.491 -20.607 1.00 64.02 N \nANISOU 1568 N PRO B 66 6970 6848 10506 -410 -1085 3069 N \nATOM 1569 CA PRO B 66 -34.541 29.381 -21.902 1.00 63.92 C \nANISOU 1569 CA PRO B 66 7021 6857 10407 -430 -1179 3035 C \nATOM 1570 C PRO B 66 -34.953 30.467 -22.892 1.00 65.04 C \nANISOU 1570 C PRO B 66 7044 7039 10628 -444 -1216 3087 C \nATOM 1571 O PRO B 66 -34.185 30.767 -23.808 1.00 62.74 O \nANISOU 1571 O PRO B 66 6802 6771 10267 -436 -1260 3043 O \nATOM 1572 CB PRO B 66 -35.009 28.023 -22.425 1.00 62.02 C \nANISOU 1572 CB PRO B 66 6830 6601 10134 -511 -1282 3063 C \nATOM 1573 CG PRO B 66 -35.387 27.263 -21.225 1.00 62.61 C \nANISOU 1573 CG PRO B 66 6930 6639 10221 -512 -1227 3069 C \nATOM 1574 CD PRO B 66 -35.912 28.246 -20.241 1.00 63.22 C \nANISOU 1574 CD PRO B 66 6895 6716 10411 -467 -1118 3104 C \nATOM 1575 N LEU B 67 -36.140 31.043 -22.722 1.00 67.26 N \nANISOU 1575 N LEU B 67 7173 7328 11053 -466 -1199 3178 N \nATOM 1576 CA LEU B 67 -36.673 31.972 -23.724 1.00 65.98 C \nANISOU 1576 CA LEU B 67 6893 7202 10975 -492 -1247 3238 C \nATOM 1577 C LEU B 67 -36.883 33.403 -23.214 1.00 66.75 C \nANISOU 1577 C LEU B 67 6870 7317 11175 -438 -1150 3259 C \nATOM 1578 O LEU B 67 -37.724 34.139 -23.745 1.00 64.55 O \nANISOU 1578 O LEU B 67 6457 7061 11009 -467 -1174 3335 O \nATOM 1579 CB LEU B 67 -37.977 31.425 -24.309 1.00 67.49 C \nANISOU 1579 CB LEU B 67 6997 7393 11254 -580 -1338 3338 C \nATOM 1580 CG LEU B 67 -37.977 30.223 -25.263 1.00 69.99 C \nANISOU 1580 CG LEU B 67 7396 7704 11491 -654 -1463 3338 C \nATOM 1581 CD1 LEU B 67 -36.666 29.451 -25.272 1.00 71.98 C \nANISOU 1581 CD1 LEU B 67 7827 7943 11579 -629 -1471 3232 C \nATOM 1582 CD2 LEU B 67 -39.118 29.295 -24.895 1.00 71.68 C \nANISOU 1582 CD2 LEU B 67 7569 7895 11771 -713 -1494 3409 C \nATOM 1583 N SER B 68 -36.117 33.785 -22.190 1.00 67.88 N \nANISOU 1583 N SER B 68 7061 7451 11278 -361 -1041 3191 N \nATOM 1584 CA SER B 68 -36.123 35.145 -21.631 1.00 65.96 C \nANISOU 1584 CA SER B 68 6722 7225 11114 -302 -939 3194 C \nATOM 1585 C SER B 68 -37.514 35.795 -21.512 1.00 65.13 C \nANISOU 1585 C SER B 68 6435 7129 11183 -330 -923 3302 C \nATOM 1586 O SER B 68 -37.836 36.735 -22.240 1.00 63.06 O \nANISOU 1586 O SER B 68 6073 6895 10991 -341 -944 3343 O \nATOM 1587 CB SER B 68 -35.168 36.039 -22.422 1.00 66.64 C \nANISOU 1587 CB SER B 68 6838 7342 11138 -268 -946 3139 C \nATOM 1588 OG SER B 68 -33.871 35.454 -22.472 1.00 68.38 O \nANISOU 1588 OG SER B 68 7226 7554 11202 -236 -956 3037 O \nATOM 1589 N ARG B 69 -38.316 35.303 -20.569 1.00 65.78 N \nANISOU 1589 N ARG B 69 6475 7185 11335 -339 -881 3345 N \nATOM 1590 CA ARG B 69 -39.707 35.738 -20.419 1.00 69.34 C \nANISOU 1590 CA ARG B 69 6756 7638 11952 -368 -871 3449 C \nATOM 1591 C ARG B 69 -40.109 35.983 -18.959 1.00 67.56 C \nANISOU 1591 C ARG B 69 6476 7391 11802 -322 -747 3457 C \nATOM 1592 O ARG B 69 -39.370 35.648 -18.028 1.00 64.31 O \nANISOU 1592 O ARG B 69 6167 6959 11311 -277 -675 3385 O \nATOM 1593 CB ARG B 69 -40.665 34.719 -21.069 1.00 71.40 C \nANISOU 1593 CB ARG B 69 6996 7889 12244 -454 -984 3521 C \nATOM 1594 CG ARG B 69 -40.684 34.783 -22.593 1.00 72.88 C \nANISOU 1594 CG ARG B 69 7174 8104 12413 -509 -1106 3546 C \nATOM 1595 CD ARG B 69 -40.906 33.421 -23.218 1.00 76.52 C \nANISOU 1595 CD ARG B 69 7712 8550 12810 -582 -1220 3559 C \nATOM 1596 NE ARG B 69 -41.230 33.526 -24.639 1.00 82.92 N \nANISOU 1596 NE ARG B 69 8483 9388 13637 -645 -1337 3603 N \nATOM 1597 CZ ARG B 69 -42.437 33.292 -25.154 1.00 90.02 C \nANISOU 1597 CZ ARG B 69 9279 10290 14635 -713 -1413 3698 C \nATOM 1598 NH1 ARG B 69 -43.444 32.923 -24.366 1.00 91.86 N \nANISOU 1598 NH1 ARG B 69 9441 10502 14961 -726 -1384 3757 N \nATOM 1599 NH2 ARG B 69 -42.640 33.418 -26.463 1.00 91.76 N \nANISOU 1599 NH2 ARG B 69 9471 10533 14860 -770 -1517 3732 N \nATOM 1600 N LYS B 70 -41.292 36.569 -18.780 1.00 66.89 N \nANISOU 1600 N LYS B 70 6229 7312 11874 -335 -724 3545 N \nATOM 1601 CA LYS B 70 -41.805 36.911 -17.460 1.00 61.35 C \nANISOU 1601 CA LYS B 70 5455 6592 11262 -292 -606 3561 C \nATOM 1602 C LYS B 70 -42.239 35.660 -16.758 1.00 60.69 C \nANISOU 1602 C LYS B 70 5431 6469 11159 -320 -608 3568 C \nATOM 1603 O LYS B 70 -42.655 34.701 -17.398 1.00 64.31 O \nANISOU 1603 O LYS B 70 5920 6920 11596 -386 -709 3601 O \nATOM 1604 CB LYS B 70 -42.979 37.872 -17.569 1.00 60.55 C \nANISOU 1604 CB LYS B 70 5161 6507 11337 -298 -591 3655 C \nATOM 1605 N HIS B 71 -42.144 35.674 -15.435 1.00 57.75 N \nANISOU 1605 N HIS B 71 5076 6073 10793 -272 -493 3536 N \nATOM 1606 CA HIS B 71 -42.606 34.565 -14.611 1.00 57.85 C \nANISOU 1606 CA HIS B 71 5139 6046 10795 -297 -476 3541 C \nATOM 1607 C HIS B 71 -44.105 34.264 -14.793 1.00 61.94 C \nANISOU 1607 C HIS B 71 5536 6556 11442 -354 -523 3644 C \nATOM 1608 O HIS B 71 -44.901 35.165 -15.078 1.00 62.59 O \nANISOU 1608 O HIS B 71 5468 6659 11656 -350 -522 3713 O \nATOM 1609 CB HIS B 71 -42.305 34.881 -13.148 1.00 47.58 C \nANISOU 1609 CB HIS B 71 3857 4725 9497 -232 -334 3493 C \nATOM 1610 CG HIS B 71 -42.927 33.923 -12.181 1.00 48.07 C \nANISOU 1610 CG HIS B 71 3947 4746 9571 -256 -298 3505 C \nATOM 1611 ND1 HIS B 71 -42.354 32.713 -11.864 1.00 47.72 N \nANISOU 1611 ND1 HIS B 71 4058 4673 9401 -278 -316 3448 N \nATOM 1612 CD2 HIS B 71 -44.067 34.005 -11.456 1.00 48.87 C \nANISOU 1612 CD2 HIS B 71 3945 4830 9794 -262 -243 3563 C \nATOM 1613 CE1 HIS B 71 -43.113 32.088 -10.983 1.00 54.30 C \nANISOU 1613 CE1 HIS B 71 4882 5474 10276 -300 -273 3472 C \nATOM 1614 NE2 HIS B 71 -44.158 32.852 -10.719 1.00 54.89 N \nANISOU 1614 NE2 HIS B 71 4802 5555 10499 -290 -227 3540 N \nATOM 1615 N GLY B 72 -44.499 33.004 -14.613 1.00 64.72 N \nANISOU 1615 N GLY B 72 5955 6879 11759 -407 -565 3655 N \nATOM 1616 CA GLY B 72 -45.903 32.656 -14.753 1.00 68.27 C \nANISOU 1616 CA GLY B 72 6299 7320 12322 -461 -609 3747 C \nATOM 1617 C GLY B 72 -46.380 31.345 -14.140 1.00 73.11 C \nANISOU 1617 C GLY B 72 6980 7895 12905 -507 -613 3750 C \nATOM 1618 O GLY B 72 -45.591 30.567 -13.600 1.00 72.41 O \nANISOU 1618 O GLY B 72 7032 7782 12696 -502 -587 3678 O \nATOM 1619 N GLY B 73 -47.694 31.116 -14.221 1.00 75.17 N \nANISOU 1619 N GLY B 73 7139 8148 13276 -552 -645 3833 N \nATOM 1620 CA GLY B 73 -48.299 29.850 -13.852 1.00 70.94 C \nANISOU 1620 CA GLY B 73 6653 7580 12720 -610 -669 3848 C \nATOM 1621 C GLY B 73 -48.165 28.886 -15.013 1.00 68.75 C \nANISOU 1621 C GLY B 73 6449 7311 12363 -681 -810 3857 C \nATOM 1622 O GLY B 73 -47.924 29.306 -16.142 1.00 68.19 O \nANISOU 1622 O GLY B 73 6352 7271 12285 -691 -892 3873 O \nATOM 1623 N PRO B 74 -48.318 27.584 -14.748 1.00 70.32 N \nANISOU 1623 N PRO B 74 6740 7481 12496 -732 -838 3844 N \nATOM 1624 CA PRO B 74 -48.018 26.582 -15.779 1.00 70.99 C \nANISOU 1624 CA PRO B 74 6918 7573 12484 -795 -967 3838 C \nATOM 1625 C PRO B 74 -48.776 26.783 -17.082 1.00 73.21 C \nANISOU 1625 C PRO B 74 7098 7883 12837 -846 -1086 3918 C \nATOM 1626 O PRO B 74 -48.295 26.344 -18.124 1.00 70.77 O \nANISOU 1626 O PRO B 74 6854 7589 12445 -883 -1190 3905 O \nATOM 1627 CB PRO B 74 -48.405 25.248 -15.119 1.00 71.75 C \nANISOU 1627 CB PRO B 74 7092 7633 12539 -843 -963 3830 C \nATOM 1628 CG PRO B 74 -49.135 25.597 -13.860 1.00 72.99 C \nANISOU 1628 CG PRO B 74 7173 7767 12793 -814 -843 3849 C \nATOM 1629 CD PRO B 74 -48.688 26.972 -13.461 1.00 72.39 C \nANISOU 1629 CD PRO B 74 7035 7706 12764 -733 -749 3829 C \nATOM 1630 N LYS B 75 -49.925 27.453 -17.029 1.00 78.47 N \nANISOU 1630 N LYS B 75 7607 8555 13651 -845 -1070 3999 N \nATOM 1631 CA LYS B 75 -50.800 27.551 -18.198 1.00 79.40 C \nANISOU 1631 CA LYS B 75 7626 8697 13847 -898 -1186 4083 C \nATOM 1632 C LYS B 75 -50.822 28.938 -18.871 1.00 80.68 C \nANISOU 1632 C LYS B 75 7669 8894 14093 -861 -1197 4118 C \nATOM 1633 O LYS B 75 -51.403 29.103 -19.944 1.00 81.15 O \nANISOU 1633 O LYS B 75 7651 8975 14206 -903 -1299 4183 O \nATOM 1634 CB LYS B 75 -52.205 27.069 -17.836 1.00 79.66 C \nANISOU 1634 CB LYS B 75 7576 8708 13983 -939 -1191 4156 C \nATOM 1635 CG LYS B 75 -52.212 25.720 -17.118 1.00 81.18 C \nANISOU 1635 CG LYS B 75 7882 8866 14097 -977 -1174 4121 C \nATOM 1636 CD LYS B 75 -52.642 24.572 -18.029 1.00 82.52 C \nANISOU 1636 CD LYS B 75 8091 9037 14225 -1064 -1307 4155 C \nATOM 1637 CE LYS B 75 -51.766 24.469 -19.264 0.00 82.69 C \nANISOU 1637 CE LYS B 75 8183 9086 14149 -1085 -1414 4128 C \nATOM 1638 NZ LYS B 75 -52.237 23.394 -20.179 0.00 83.57 N \nANISOU 1638 NZ LYS B 75 8326 9201 14228 -1170 -1546 4164 N \nATOM 1639 N ASP B 76 -50.179 29.925 -18.249 1.00 79.55 N \nANISOU 1639 N ASP B 76 8429 10167 11631 2521 -701 1420 N \nATOM 1640 CA ASP B 76 -49.925 31.205 -18.910 1.00 80.95 C \nANISOU 1640 CA ASP B 76 8969 10271 11519 2536 -951 1454 C \nATOM 1641 C ASP B 76 -49.047 30.971 -20.131 1.00 83.83 C \nANISOU 1641 C ASP B 76 9328 10636 11888 2187 -963 1387 C \nATOM 1642 O ASP B 76 -48.188 30.096 -20.111 1.00 85.61 O \nANISOU 1642 O ASP B 76 9393 10825 12311 1944 -805 1364 O \nATOM 1643 CB ASP B 76 -49.206 32.165 -17.960 1.00 78.84 C \nANISOU 1643 CB ASP B 76 9076 9784 11093 2642 -1063 1599 C \nATOM 1644 CG ASP B 76 -50.071 32.590 -16.794 1.00 78.19 C \nANISOU 1644 CG ASP B 76 9053 9694 10962 2994 -1079 1664 C \nATOM 1645 OD1 ASP B 76 -51.291 32.769 -17.004 1.00 82.05 O \nANISOU 1645 OD1 ASP B 76 9446 10329 11400 3206 -1127 1603 O \nATOM 1646 OD2 ASP B 76 -49.533 32.747 -15.673 1.00 73.43 O \nANISOU 1646 OD2 ASP B 76 8589 8942 10370 3057 -1046 1771 O \nATOM 1647 N GLU B 77 -49.244 31.746 -21.191 1.00 87.23 N \nANISOU 1647 N GLU B 77 9937 11105 12102 2157 -1151 1352 N \nATOM 1648 CA GLU B 77 -48.371 31.626 -22.355 1.00 90.74 C \nANISOU 1648 CA GLU B 77 10413 11544 12519 1812 -1172 1288 C \nATOM 1649 C GLU B 77 -47.018 32.239 -22.035 1.00 88.34 C \nANISOU 1649 C GLU B 77 10431 11027 12109 1671 -1241 1381 C \nATOM 1650 O GLU B 77 -45.985 31.782 -22.531 1.00 88.93 O \nANISOU 1650 O GLU B 77 10456 11066 12268 1357 -1165 1335 O \nATOM 1651 CB GLU B 77 -48.979 32.299 -23.590 1.00 96.28 C \nANISOU 1651 CB GLU B 77 11234 12345 13003 1810 -1363 1228 C \nATOM 1652 CG GLU B 77 -48.035 32.354 -24.805 1.00 97.58 C \nANISOU 1652 CG GLU B 77 11497 12489 13089 1444 -1410 1170 C \nATOM 1653 CD GLU B 77 -47.747 30.984 -25.415 1.00 97.20 C \nANISOU 1653 CD GLU B 77 11054 12565 13312 1152 -1184 1041 C \nATOM 1654 OE1 GLU B 77 -46.553 30.639 -25.549 1.00 95.93 O \nANISOU 1654 OE1 GLU B 77 10898 12318 13232 870 -1100 1025 O \nATOM 1655 OE2 GLU B 77 -48.707 30.259 -25.768 1.00 97.19 O \nANISOU 1655 OE2 GLU B 77 10738 12749 13443 1203 -1092 949 O \nATOM 1656 N GLU B 78 -47.037 33.273 -21.195 0.00 85.02 N \nANISOU 1656 N GLU B 78 10332 10469 11504 1905 -1383 1504 N \nATOM 1657 CA GLU B 78 -45.823 33.937 -20.727 1.00 80.58 C \nANISOU 1657 CA GLU B 78 10094 9698 10825 1810 -1455 1604 C \nATOM 1658 C GLU B 78 -45.347 33.344 -19.400 1.00 74.28 C \nANISOU 1658 C GLU B 78 9189 8804 10228 1861 -1291 1675 C \nATOM 1659 O GLU B 78 -45.929 33.593 -18.343 1.00 72.86 O \nANISOU 1659 O GLU B 78 9054 8592 10039 2145 -1294 1754 O \nATOM 1660 CB GLU B 78 -46.050 35.442 -20.583 1.00 81.21 C \nANISOU 1660 CB GLU B 78 10613 9667 10576 2022 -1711 1701 C \nATOM 1661 CG GLU B 78 -45.518 36.272 -21.747 1.00 83.32 C \nANISOU 1661 CG GLU B 78 11177 9890 10592 1817 -1899 1683 C \nATOM 1662 CD GLU B 78 -44.064 36.693 -21.563 1.00 83.54 C \nANISOU 1662 CD GLU B 78 11473 9733 10535 1591 -1927 1745 C \nATOM 1663 OE1 GLU B 78 -43.708 37.184 -20.468 1.00 82.21 O \nANISOU 1663 OE1 GLU B 78 11502 9416 10318 1736 -1954 1858 O \nATOM 1664 OE2 GLU B 78 -43.277 36.527 -22.517 1.00 84.61 O \nANISOU 1664 OE2 GLU B 78 11617 9879 10652 1262 -1918 1674 O \nATOM 1665 N ARG B 79 -44.286 32.553 -19.462 1.00 69.25 N \nANISOU 1665 N ARG B 79 8410 8124 9776 1581 -1151 1641 N \nATOM 1666 CA ARG B 79 -43.759 31.949 -18.257 1.00 69.53 C \nANISOU 1666 CA ARG B 79 8348 8061 10009 1607 -1006 1707 C \nATOM 1667 C ARG B 79 -42.367 31.383 -18.455 1.00 70.30 C \nANISOU 1667 C ARG B 79 8387 8076 10248 1282 -915 1672 C \nATOM 1668 O ARG B 79 -41.914 31.151 -19.578 1.00 71.88 O \nANISOU 1668 O ARG B 79 8519 8335 10459 1013 -908 1567 O \nATOM 1669 CB ARG B 79 -44.703 30.863 -17.739 1.00 70.90 C \nANISOU 1669 CB ARG B 79 8146 8361 10431 1746 -820 1669 C \nATOM 1670 CG ARG B 79 -44.206 29.444 -17.915 0.00 69.24 C \nANISOU 1670 CG ARG B 79 7572 8198 10536 1503 -603 1582 C \nATOM 1671 CD ARG B 79 -45.310 28.560 -18.463 1.00 68.92 C \nANISOU 1671 CD ARG B 79 7172 8367 10647 1528 -482 1468 C \nATOM 1672 NE ARG B 79 -45.361 27.254 -17.815 1.00 68.04 N \nANISOU 1672 NE ARG B 79 6727 8281 10844 1499 -258 1446 N \nATOM 1673 CZ ARG B 79 -44.371 26.369 -17.838 1.00 67.07 C \nANISOU 1673 CZ ARG B 79 6448 8096 10940 1254 -130 1409 C \nATOM 1674 NH1 ARG B 79 -43.242 26.665 -18.464 1.00 68.04 N \nANISOU 1674 NH1 ARG B 79 6709 8137 11006 1015 -196 1383 N \nATOM 1675 NH2 ARG B 79 -44.505 25.194 -17.232 1.00 64.12 N \nANISOU 1675 NH2 ARG B 79 5783 7740 10839 1246 62 1393 N \nATOM 1676 N HIS B 80 -41.687 31.183 -17.337 1.00 66.37 N \nANISOU 1676 N HIS B 80 7921 7441 9856 1309 -849 1758 N \nATOM 1677 CA HIS B 80 -40.394 30.565 -17.345 1.00 60.63 C \nANISOU 1677 CA HIS B 80 7108 6630 9297 1035 -755 1725 C \nATOM 1678 C HIS B 80 -40.637 29.092 -17.615 1.00 62.73 C \nANISOU 1678 C HIS B 80 6928 7019 9886 918 -544 1613 C \nATOM 1679 O HIS B 80 -41.479 28.471 -16.966 1.00 64.42 O \nANISOU 1679 O HIS B 80 6940 7292 10244 1100 -437 1632 O \nATOM 1680 CB HIS B 80 -39.730 30.802 -15.995 1.00 57.84 C \nANISOU 1680 CB HIS B 80 6922 6097 8958 1136 -760 1858 C \nATOM 1681 CG HIS B 80 -39.601 32.253 -15.643 1.00 60.12 C \nANISOU 1681 CG HIS B 80 7650 6266 8928 1278 -962 1973 C \nATOM 1682 ND1 HIS B 80 -39.530 32.705 -14.345 1.00 59.95 N \nANISOU 1682 ND1 HIS B 80 7815 6112 8852 1485 -997 2110 N \nATOM 1683 CD2 HIS B 80 -39.532 33.357 -16.427 1.00 63.84 C \nANISOU 1683 CD2 HIS B 80 8419 6723 9112 1237 -1144 1971 C \nATOM 1684 CE1 HIS B 80 -39.432 34.024 -14.340 1.00 63.32 C \nANISOU 1684 CE1 HIS B 80 8631 6451 8978 1572 -1187 2185 C \nATOM 1685 NE2 HIS B 80 -39.431 34.445 -15.592 1.00 65.11 N \nANISOU 1685 NE2 HIS B 80 8938 6743 9058 1425 -1283 2104 N \nATOM 1686 N VAL B 81 -39.940 28.549 -18.611 1.00 59.92 N \nANISOU 1686 N VAL B 81 6424 6709 9634 611 -484 1488 N \nATOM 1687 CA VAL B 81 -40.073 27.141 -18.968 1.00 57.18 C \nANISOU 1687 CA VAL B 81 5658 6472 9596 471 -285 1368 C \nATOM 1688 C VAL B 81 -40.134 26.274 -17.721 1.00 51.58 C \nANISOU 1688 C VAL B 81 4766 5700 9134 598 -142 1432 C \nATOM 1689 O VAL B 81 -40.829 25.265 -17.680 1.00 47.60 O \nANISOU 1689 O VAL B 81 3949 5300 8838 632 6 1378 O \nATOM 1690 CB VAL B 81 -38.905 26.667 -19.858 1.00 59.34 C \nANISOU 1690 CB VAL B 81 5829 6738 9982 109 -230 1242 C \nATOM 1691 CG1 VAL B 81 -38.938 25.147 -20.033 1.00 57.93 C \nANISOU 1691 CG1 VAL B 81 5217 6640 10153 -23 -15 1127 C \nATOM 1692 CG2 VAL B 81 -38.961 27.359 -21.203 1.00 62.69 C \nANISOU 1692 CG2 VAL B 81 6391 7251 10178 -47 -347 1160 C \nATOM 1693 N GLY B 82 -39.406 26.679 -16.694 1.00 52.23 N \nANISOU 1693 N GLY B 82 5053 5609 9181 665 -191 1550 N \nATOM 1694 CA GLY B 82 -39.391 25.922 -15.461 1.00 55.05 C \nANISOU 1694 CA GLY B 82 5276 5888 9752 779 -73 1624 C \nATOM 1695 C GLY B 82 -40.597 26.130 -14.563 1.00 56.97 C \nANISOU 1695 C GLY B 82 5551 6165 9931 1098 -71 1721 C \nATOM 1696 O GLY B 82 -40.708 25.461 -13.540 1.00 57.97 O \nANISOU 1696 O GLY B 82 5560 6239 10227 1193 36 1781 O \nATOM 1697 N ASP B 83 -41.496 27.043 -14.935 1.00 59.21 N \nANISOU 1697 N ASP B 83 5994 6534 9970 1261 -191 1733 N \nATOM 1698 CA ASP B 83 -42.615 27.421 -14.064 1.00 64.64 C \nANISOU 1698 CA ASP B 83 6747 7249 10564 1579 -210 1820 C \nATOM 1699 C ASP B 83 -43.649 26.303 -13.916 1.00 67.22 C \nANISOU 1699 C ASP B 83 6713 7722 11106 1651 -31 1758 C \nATOM 1700 O ASP B 83 -44.341 25.952 -14.871 1.00 69.14 O \nANISOU 1700 O ASP B 83 6757 8133 11381 1601 7 1644 O \nATOM 1701 CB ASP B 83 -43.320 28.695 -14.556 1.00 67.19 C \nANISOU 1701 CB ASP B 83 7328 7627 10575 1742 -396 1834 C \nATOM 1702 CG ASP B 83 -42.390 29.907 -14.637 1.00 65.54 C \nANISOU 1702 CG ASP B 83 7517 7267 10120 1691 -584 1907 C \nATOM 1703 OD1 ASP B 83 -41.312 29.900 -13.999 1.00 65.17 O \nANISOU 1703 OD1 ASP B 83 7579 7064 10119 1600 -576 1974 O \nATOM 1704 OD2 ASP B 83 -42.750 30.871 -15.346 1.00 62.68 O \nANISOU 1704 OD2 ASP B 83 7361 6943 9513 1742 -744 1895 O \nATOM 1705 N LEU B 84 -43.762 25.764 -12.707 1.00 65.08 N \nANISOU 1705 N LEU B 84 6369 7386 10973 1763 75 1835 N \nATOM 1706 CA LEU B 84 -44.739 24.723 -12.425 1.00 62.84 C \nANISOU 1706 CA LEU B 84 5814 7242 10819 1790 246 1750 C \nATOM 1707 C LEU B 84 -45.905 25.253 -11.599 1.00 60.42 C \nANISOU 1707 C LEU B 84 5663 7011 10284 2024 214 1750 C \nATOM 1708 O LEU B 84 -46.892 24.561 -11.355 1.00 60.56 O \nANISOU 1708 O LEU B 84 5515 7162 10333 2051 328 1661 O \nATOM 1709 CB LEU B 84 -44.057 23.559 -11.720 1.00 59.53 C \nANISOU 1709 CB LEU B 84 5288 6742 10589 1606 394 1730 C \nATOM 1710 CG LEU B 84 -43.086 22.909 -12.688 1.00 59.35 C \nANISOU 1710 CG LEU B 84 5059 6686 10805 1358 441 1670 C \nATOM 1711 CD1 LEU B 84 -42.581 21.587 -12.131 1.00 62.98 C \nANISOU 1711 CD1 LEU B 84 5405 7086 11438 1165 588 1616 C \nATOM 1712 CD2 LEU B 84 -43.785 22.716 -14.031 1.00 56.36 C \nANISOU 1712 CD2 LEU B 84 4459 6499 10458 1298 465 1543 C \nATOM 1713 N GLY B 85 -45.786 26.501 -11.180 1.00 59.18 N \nANISOU 1713 N GLY B 85 5837 6767 9882 2173 50 1830 N \nATOM 1714 CA GLY B 85 -46.787 27.085 -10.324 1.00 59.65 C \nANISOU 1714 CA GLY B 85 6057 6877 9730 2378 5 1808 C \nATOM 1715 C GLY B 85 -46.801 26.430 -8.961 1.00 61.07 C \nANISOU 1715 C GLY B 85 6234 7017 9953 2348 124 1808 C \nATOM 1716 O GLY B 85 -45.784 26.400 -8.253 1.00 47.48 O \nANISOU 1716 O GLY B 85 4652 5152 8237 2250 121 1871 O \nATOM 1717 N ASN B 86 -47.963 25.908 -8.589 1.00 61.13 N \nANISOU 1717 N ASN B 86 6086 7157 9985 2427 224 1736 N \nATOM 1718 CA ASN B 86 -48.159 25.452 -7.231 1.00 62.24 C \nANISOU 1718 CA ASN B 86 6255 7263 10129 2433 315 1752 C \nATOM 1719 C ASN B 86 -48.380 23.960 -7.092 1.00 62.25 C \nANISOU 1719 C ASN B 86 5979 7325 10347 2290 510 1709 C \nATOM 1720 O ASN B 86 -48.937 23.301 -7.978 1.00 61.25 O \nANISOU 1720 O ASN B 86 5616 7331 10325 2230 583 1615 O \nATOM 1721 CB ASN B 86 -49.321 26.200 -6.591 1.00 68.44 C \nANISOU 1721 CB ASN B 86 7153 8118 10735 2646 255 1714 C \nATOM 1722 CG ASN B 86 -48.909 27.547 -6.025 1.00 73.83 C \nANISOU 1722 CG ASN B 86 8184 8672 11195 2739 75 1765 C \nATOM 1723 OD1 ASN B 86 -48.474 27.635 -4.873 1.00 79.50 O \nANISOU 1723 OD1 ASN B 86 9054 9287 11864 2713 78 1812 O \nATOM 1724 ND2 ASN B 86 -49.046 28.603 -6.826 1.00 68.31 N \nANISOU 1724 ND2 ASN B 86 7620 7976 10357 2831 -90 1750 N \nATOM 1725 N VAL B 87 -47.909 23.444 -5.966 1.00 61.38 N \nANISOU 1725 N VAL B 87 5922 7112 10289 2220 582 1772 N \nATOM 1726 CA VAL B 87 -48.343 22.160 -5.458 1.00 62.96 C \nANISOU 1726 CA VAL B 87 5932 7353 10639 2127 750 1746 C \nATOM 1727 C VAL B 87 -49.057 22.447 -4.146 1.00 64.83 C \nANISOU 1727 C VAL B 87 6283 7594 10754 2271 765 1778 C \nATOM 1728 O VAL B 87 -48.690 23.375 -3.421 1.00 66.69 O \nANISOU 1728 O VAL B 87 6763 7738 10840 2361 662 1844 O \nATOM 1729 CB VAL B 87 -47.163 21.188 -5.202 1.00 51.77 C \nANISOU 1729 CB VAL B 87 4465 5793 9412 1912 825 1803 C \nATOM 1730 CG1 VAL B 87 -46.309 21.030 -6.457 1.00 50.03 C \nANISOU 1730 CG1 VAL B 87 4150 5545 9312 1763 798 1770 C \nATOM 1731 CG2 VAL B 87 -46.336 21.648 -4.012 1.00 51.76 C \nANISOU 1731 CG2 VAL B 87 4696 5638 9333 1930 769 1914 C \nATOM 1732 N THR B 88 -50.084 21.665 -3.839 1.00 62.63 N \nANISOU 1732 N THR B 88 5839 7425 10533 2282 889 1720 N \nATOM 1733 CA THR B 88 -50.863 21.931 -2.648 1.00 63.05 C \nANISOU 1733 CA THR B 88 5973 7499 10486 2422 916 1745 C \nATOM 1734 C THR B 88 -50.501 21.001 -1.512 1.00 61.38 C \nANISOU 1734 C THR B 88 5751 7184 10386 2319 1038 1833 C \nATOM 1735 O THR B 88 -50.684 19.783 -1.607 1.00 63.14 O \nANISOU 1735 O THR B 88 5788 7433 10768 2187 1166 1804 O \nATOM 1736 CB THR B 88 -52.370 21.818 -2.911 1.00 69.34 C \nANISOU 1736 CB THR B 88 6607 8492 11247 2530 966 1618 C \nATOM 1737 OG1 THR B 88 -52.679 22.373 -4.199 1.00 73.32 O \nANISOU 1737 OG1 THR B 88 7058 9101 11698 2581 870 1521 O \nATOM 1738 CG2 THR B 88 -53.142 22.555 -1.815 1.00 67.41 C \nANISOU 1738 CG2 THR B 88 6488 8265 10859 2721 947 1637 C \nATOM 1739 N ALA B 89 -49.990 21.589 -0.437 1.00 58.93 N \nANISOU 1739 N ALA B 89 5656 6754 9980 2374 986 1934 N \nATOM 1740 CA ALA B 89 -49.709 20.853 0.781 1.00 58.91 C \nANISOU 1740 CA ALA B 89 5670 6653 10059 2306 1088 2029 C \nATOM 1741 C ALA B 89 -50.988 20.733 1.573 1.00 63.82 C \nANISOU 1741 C ALA B 89 6237 7374 10639 2432 1186 2014 C \nATOM 1742 O ALA B 89 -51.529 21.741 2.026 1.00 65.61 O \nANISOU 1742 O ALA B 89 6599 7638 10691 2602 1118 2004 O \nATOM 1743 CB ALA B 89 -48.664 21.574 1.600 1.00 56.82 C \nANISOU 1743 CB ALA B 89 5666 6240 9682 2303 980 2116 C \nATOM 1744 N ASP B 90 -51.487 19.508 1.718 1.00 68.06 N \nANISOU 1744 N ASP B 90 6577 7952 11331 2344 1343 2000 N \nATOM 1745 CA ASP B 90 -52.674 19.277 2.538 1.00 73.77 C \nANISOU 1745 CA ASP B 90 7234 8769 12027 2445 1456 1985 C \nATOM 1746 C ASP B 90 -52.389 19.687 3.984 1.00 73.37 C \nANISOU 1746 C ASP B 90 7376 8600 11901 2520 1463 2120 C \nATOM 1747 O ASP B 90 -51.260 20.068 4.321 1.00 72.49 O \nANISOU 1747 O ASP B 90 7445 8342 11757 2472 1373 2207 O \nATOM 1748 CB ASP B 90 -53.163 17.818 2.455 1.00 77.60 C \nANISOU 1748 CB ASP B 90 7494 9303 12688 2304 1616 1940 C \nATOM 1749 CG ASP B 90 -52.183 16.814 3.079 1.00 78.00 C \nANISOU 1749 CG ASP B 90 7556 9165 12916 2137 1691 2072 C \nATOM 1750 OD1 ASP B 90 -51.329 17.215 3.901 1.00 78.34 O \nANISOU 1750 OD1 ASP B 90 7773 9059 12934 2152 1647 2204 O \nATOM 1751 OD2 ASP B 90 -52.283 15.612 2.748 1.00 76.49 O \nANISOU 1751 OD2 ASP B 90 7207 8975 12879 1985 1782 2028 O \nATOM 1752 N LYS B 91 -53.414 19.606 4.827 1.00 72.54 N \nANISOU 1752 N LYS B 91 7232 8570 11760 2628 1569 2120 N \nATOM 1753 CA LYS B 91 -53.321 20.052 6.217 1.00 71.05 C \nANISOU 1753 CA LYS B 91 7225 8290 11480 2718 1586 2236 C \nATOM 1754 C LYS B 91 -52.103 19.475 6.936 1.00 71.57 C \nANISOU 1754 C LYS B 91 7390 8159 11644 2571 1601 2380 C \nATOM 1755 O LYS B 91 -51.601 20.059 7.896 1.00 70.24 O \nANISOU 1755 O LYS B 91 7434 7889 11364 2609 1541 2462 O \nATOM 1756 CB LYS B 91 -54.599 19.693 6.979 1.00 66.84 C \nANISOU 1756 CB LYS B 91 6577 7869 10948 2816 1748 2217 C \nATOM 1757 CG LYS B 91 -54.814 20.507 8.230 1.00 63.09 C \nANISOU 1757 CG LYS B 91 6294 7355 10321 2971 1746 2295 C \nATOM 1758 CD LYS B 91 -55.899 19.904 9.117 0.00 62.79 C \nANISOU 1758 CD LYS B 91 6129 7402 10325 3033 1947 2301 C \nATOM 1759 CE LYS B 91 -57.158 19.551 8.332 0.00 62.07 C \nANISOU 1759 CE LYS B 91 5788 7537 10259 3054 2015 2113 C \nATOM 1760 NZ LYS B 91 -57.099 18.181 7.739 1.00 59.77 N \nANISOU 1760 NZ LYS B 91 5289 7260 10162 2851 2111 2076 N \nATOM 1761 N ASP B 92 -51.629 18.331 6.456 1.00 73.64 N \nANISOU 1761 N ASP B 92 7499 8370 12110 2395 1667 2391 N \nATOM 1762 CA ASP B 92 -50.521 17.638 7.089 1.00 76.91 C \nANISOU 1762 CA ASP B 92 7971 8604 12648 2246 1684 2510 C \nATOM 1763 C ASP B 92 -49.188 17.946 6.439 1.00 77.16 C \nANISOU 1763 C ASP B 92 8095 8550 12673 2133 1529 2494 C \nATOM 1764 O ASP B 92 -48.263 17.135 6.491 1.00 80.44 O \nANISOU 1764 O ASP B 92 8473 8850 13241 1972 1542 2539 O \nATOM 1765 CB ASP B 92 -50.762 16.136 7.065 1.00 81.53 C \nANISOU 1765 CB ASP B 92 8339 9163 13476 2112 1850 2532 C \nATOM 1766 CG ASP B 92 -51.532 15.665 8.271 1.00 85.77 C \nANISOU 1766 CG ASP B 92 8855 9691 14045 2173 2010 2616 C \nATOM 1767 OD1 ASP B 92 -51.379 16.296 9.343 1.00 86.70 O \nANISOU 1767 OD1 ASP B 92 9158 9746 14037 2266 1984 2706 O \nATOM 1768 OD2 ASP B 92 -52.285 14.675 8.147 1.00 86.83 O \nANISOU 1768 OD2 ASP B 92 8797 9881 14314 2119 2155 2578 O \nATOM 1769 N GLY B 93 -49.093 19.117 5.824 1.00 74.62 N \nANISOU 1769 N GLY B 93 7891 8284 12177 2219 1382 2421 N \nATOM 1770 CA GLY B 93 -47.874 19.527 5.153 1.00 70.78 C \nANISOU 1770 CA GLY B 93 7499 7730 11663 2122 1235 2392 C \nATOM 1771 C GLY B 93 -47.453 18.579 4.047 1.00 67.66 C \nANISOU 1771 C GLY B 93 6898 7329 11481 1964 1282 2356 C \nATOM 1772 O GLY B 93 -46.363 18.715 3.495 1.00 69.75 O \nANISOU 1772 O GLY B 93 7207 7529 11767 1862 1187 2338 O \nATOM 1773 N VAL B 94 -48.311 17.619 3.715 1.00 63.06 N \nANISOU 1773 N VAL B 94 6096 6815 11050 1936 1425 2328 N \nATOM 1774 CA VAL B 94 -47.970 16.624 2.702 1.00 61.12 C \nANISOU 1774 CA VAL B 94 5662 6556 11005 1767 1470 2276 C \nATOM 1775 C VAL B 94 -48.568 16.951 1.352 1.00 67.77 C \nANISOU 1775 C VAL B 94 6402 7547 11799 1800 1433 2142 C \nATOM 1776 O VAL B 94 -49.772 16.813 1.142 1.00 72.49 O \nANISOU 1776 O VAL B 94 6892 8292 12359 1872 1495 2059 O \nATOM 1777 CB VAL B 94 -48.426 15.206 3.083 1.00 55.66 C \nANISOU 1777 CB VAL B 94 4806 5832 10508 1668 1630 2298 C \nATOM 1778 CG1 VAL B 94 -48.310 14.271 1.869 1.00 52.98 C \nANISOU 1778 CG1 VAL B 94 4296 5507 10325 1507 1654 2193 C \nATOM 1779 CG2 VAL B 94 -47.638 14.686 4.279 1.00 51.60 C \nANISOU 1779 CG2 VAL B 94 4366 5148 10093 1597 1665 2435 C \nATOM 1780 N ALA B 95 -47.723 17.388 0.431 1.00 61.29 N \nANISOU 1780 N ALA B 95 5618 6099 11569 367 -94 2181 N \nATOM 1781 CA ALA B 95 -48.188 17.658 -0.917 1.00 62.21 C \nANISOU 1781 CA ALA B 95 5713 6254 11668 420 -133 2178 C \nATOM 1782 C ALA B 95 -48.131 16.398 -1.783 1.00 60.84 C \nANISOU 1782 C ALA B 95 5515 6031 11569 416 -334 2097 C \nATOM 1783 O ALA B 95 -47.067 15.823 -1.995 1.00 60.87 O \nANISOU 1783 O ALA B 95 5554 5989 11584 431 -403 1973 O \nATOM 1784 CB ALA B 95 -47.385 18.797 -1.545 1.00 59.51 C \nANISOU 1784 CB ALA B 95 5426 5961 11223 501 -11 2118 C \nATOM 1785 N ASP B 96 -49.290 15.963 -2.259 1.00 59.40 N \nANISOU 1785 N ASP B 96 5271 5861 11438 392 -426 2165 N \nATOM 1786 CA ASP B 96 -49.367 14.877 -3.221 1.00 63.62 C \nANISOU 1786 CA ASP B 96 5778 6362 12032 390 -611 2094 C \nATOM 1787 C ASP B 96 -49.164 15.486 -4.600 1.00 61.49 C \nANISOU 1787 C ASP B 96 5515 6147 11701 469 -606 2036 C \nATOM 1788 O ASP B 96 -50.050 16.157 -5.108 1.00 67.99 O \nANISOU 1788 O ASP B 96 6309 7033 12493 489 -561 2117 O \nATOM 1789 CB ASP B 96 -50.740 14.195 -3.122 1.00 71.08 C \nANISOU 1789 CB ASP B 96 6654 7301 13052 326 -705 2195 C \nATOM 1790 CG ASP B 96 -50.917 13.060 -4.123 1.00 77.45 C \nANISOU 1790 CG ASP B 96 7432 8078 13919 318 -897 2126 C \nATOM 1791 OD1 ASP B 96 -50.480 13.207 -5.289 1.00 79.81 O \nANISOU 1791 OD1 ASP B 96 7741 8402 14180 377 -936 2039 O \nATOM 1792 OD2 ASP B 96 -51.506 12.023 -3.736 1.00 78.76 O \nANISOU 1792 OD2 ASP B 96 7563 8196 14166 250 -1007 2157 O \nATOM 1793 N VAL B 97 -48.003 15.282 -5.209 1.00 55.02 N \nANISOU 1793 N VAL B 97 4734 5306 10864 514 -648 1896 N \nATOM 1794 CA VAL B 97 -47.733 15.964 -6.468 1.00 53.27 C \nANISOU 1794 CA VAL B 97 4522 5140 10578 591 -625 1839 C \nATOM 1795 C VAL B 97 -48.065 15.131 -7.690 1.00 57.38 C \nANISOU 1795 C VAL B 97 5002 5660 11141 595 -798 1780 C \nATOM 1796 O VAL B 97 -47.572 14.018 -7.834 1.00 64.80 O \nANISOU 1796 O VAL B 97 5946 6542 12133 568 -934 1680 O \nATOM 1797 CB VAL B 97 -46.269 16.429 -6.588 1.00 48.16 C \nANISOU 1797 CB VAL B 97 3950 4492 9855 639 -546 1705 C \nATOM 1798 CG1 VAL B 97 -46.045 17.043 -7.938 1.00 46.85 C \nANISOU 1798 CG1 VAL B 97 3815 4399 9586 691 -524 1623 C \nATOM 1799 CG2 VAL B 97 -45.937 17.434 -5.520 1.00 41.60 C \nANISOU 1799 CG2 VAL B 97 3156 3672 8979 651 -362 1767 C \nATOM 1800 N SER B 98 -48.895 15.677 -8.572 1.00 55.17 N \nANISOU 1800 N SER B 98 4693 5448 10821 620 -788 1835 N \nATOM 1801 CA SER B 98 -49.098 15.088 -9.896 1.00 60.74 C \nANISOU 1801 CA SER B 98 5383 6174 11523 624 -928 1757 C \nATOM 1802 C SER B 98 -49.342 16.180 -10.935 1.00 60.57 C \nANISOU 1802 C SER B 98 5379 6243 11393 678 -847 1763 C \nATOM 1803 O SER B 98 -50.165 17.074 -10.734 1.00 60.28 O \nANISOU 1803 O SER B 98 5314 6253 11337 695 -746 1894 O \nATOM 1804 CB SER B 98 -50.247 14.075 -9.898 1.00 64.67 C \nANISOU 1804 CB SER B 98 5798 6639 12133 573 -1080 1839 C \nATOM 1805 OG SER B 98 -50.423 13.516 -11.190 1.00 65.32 O \nANISOU 1805 OG SER B 98 5867 6741 12209 576 -1214 1761 O \nATOM 1806 N ILE B 99 -48.614 16.099 -12.042 1.00 58.48 N \nANISOU 1806 N ILE B 99 5159 6001 11059 705 -891 1618 N \nATOM 1807 CA ILE B 99 -48.614 17.137 -13.059 1.00 59.30 C \nANISOU 1807 CA ILE B 99 5296 6189 11048 758 -810 1599 C \nATOM 1808 C ILE B 99 -48.242 16.493 -14.376 1.00 63.22 C \nANISOU 1808 C ILE B 99 5810 6695 11517 761 -941 1457 C \nATOM 1809 O ILE B 99 -47.502 15.513 -14.398 1.00 63.93 O \nANISOU 1809 O ILE B 99 5917 6728 11646 737 -1043 1338 O \nATOM 1810 CB ILE B 99 -47.563 18.225 -12.752 1.00 60.79 C \nANISOU 1810 CB ILE B 99 5563 6402 11131 801 -634 1546 C \nATOM 1811 CG1 ILE B 99 -47.938 19.020 -11.500 1.00 61.47 C \nANISOU 1811 CG1 ILE B 99 5636 6488 11230 802 -487 1689 C \nATOM 1812 CG2 ILE B 99 -47.381 19.158 -13.942 1.00 61.50 C \nANISOU 1812 CG2 ILE B 99 5697 6573 11097 854 -570 1493 C \nATOM 1813 CD1 ILE B 99 -46.821 19.920 -10.999 1.00 60.60 C \nANISOU 1813 CD1 ILE B 99 5603 6388 11033 836 -323 1632 C \nATOM 1814 N GLU B 100 -48.762 17.030 -15.472 1.00 66.91 N \nANISOU 1814 N GLU B 100 6274 7232 11919 789 -941 1470 N \nATOM 1815 CA GLU B 100 -48.355 16.584 -16.795 1.00 70.93 C \nANISOU 1815 CA GLU B 100 6809 7759 12383 796 -1046 1332 C \nATOM 1816 C GLU B 100 -48.054 17.808 -17.648 1.00 74.51 C \nANISOU 1816 C GLU B 100 7319 8294 12699 851 -929 1299 C \nATOM 1817 O GLU B 100 -48.756 18.086 -18.625 1.00 81.10 O \nANISOU 1817 O GLU B 100 8136 9183 13496 865 -963 1330 O \nATOM 1818 CB GLU B 100 -49.427 15.721 -17.435 1.00 70.74 C \nANISOU 1818 CB GLU B 100 6714 7732 12433 763 -1211 1376 C \nATOM 1819 N ASP B 101 -47.019 18.547 -17.249 1.00 65.17 N \nANISOU 1819 N ASP B 101 6205 7116 11440 882 -790 1238 N \nATOM 1820 CA ASP B 101 -46.552 19.708 -17.987 1.00 59.83 C \nANISOU 1820 CA ASP B 101 5594 6511 10628 933 -669 1191 C \nATOM 1821 C ASP B 101 -45.923 19.257 -19.298 1.00 61.00 C \nANISOU 1821 C ASP B 101 5782 6675 10721 937 -765 1026 C \nATOM 1822 O ASP B 101 -45.130 18.331 -19.317 1.00 61.09 O \nANISOU 1822 O ASP B 101 5809 6634 10767 915 -853 899 O \nATOM 1823 CB ASP B 101 -45.519 20.469 -17.143 1.00 55.61 C \nANISOU 1823 CB ASP B 101 5123 5970 10038 958 -506 1156 C \nATOM 1824 CG ASP B 101 -45.330 21.920 -17.590 1.00 53.50 C \nANISOU 1824 CG ASP B 101 4911 5778 9637 1011 -344 1168 C \nATOM 1825 OD1 ASP B 101 -44.186 22.300 -17.907 1.00 52.96 O \nANISOU 1825 OD1 ASP B 101 4919 5724 9480 1036 -277 1038 O \nATOM 1826 OD2 ASP B 101 -46.316 22.692 -17.604 1.00 53.89 O \nANISOU 1826 OD2 ASP B 101 4930 5873 9672 1029 -281 1307 O \nATOM 1827 N SER B 102 -46.278 19.903 -20.400 1.00 68.52 N \nANISOU 1827 N SER B 102 6751 7698 11587 966 -750 1028 N \nATOM 1828 CA SER B 102 -45.603 19.626 -21.669 1.00 76.59 C \nANISOU 1828 CA SER B 102 7821 8741 12539 972 -819 867 C \nATOM 1829 C SER B 102 -44.685 20.787 -22.055 1.00 79.33 C \nANISOU 1829 C SER B 102 8256 9141 12746 1019 -667 790 C \nATOM 1830 O SER B 102 -44.034 20.779 -23.108 1.00 77.84 O \nANISOU 1830 O SER B 102 8118 8979 12477 1030 -694 654 O \nATOM 1831 CB SER B 102 -46.615 19.323 -22.777 1.00 77.21 C \nANISOU 1831 CB SER B 102 7856 8857 12624 962 -941 904 C \nATOM 1832 OG SER B 102 -46.544 17.959 -23.164 1.00 75.19 O \nANISOU 1832 OG SER B 102 7572 8552 12444 919 -1119 815 O \nATOM 1833 N VAL B 103 -44.640 21.780 -21.172 1.00 80.55 N \nANISOU 1833 N VAL B 103 8426 9309 12870 1045 -506 878 N \nATOM 1834 CA VAL B 103 -43.783 22.941 -21.339 1.00 78.92 C \nANISOU 1834 CA VAL B 103 8302 9148 12536 1089 -344 819 C \nATOM 1835 C VAL B 103 -42.375 22.600 -20.840 1.00 78.10 C \nANISOU 1835 C VAL B 103 8252 8998 12426 1084 -315 674 C \nATOM 1836 O VAL B 103 -41.413 23.317 -21.124 1.00 81.06 O \nANISOU 1836 O VAL B 103 8701 9402 12695 1114 -208 577 O \nATOM 1837 CB VAL B 103 -44.348 24.166 -20.571 1.00 58.16 C \nANISOU 1837 CB VAL B 103 5667 6552 9880 1118 -180 978 C \nATOM 1838 CG1 VAL B 103 -43.678 25.443 -21.038 1.00 61.26 C \nANISOU 1838 CG1 VAL B 103 6143 7006 10128 1166 -25 929 C \nATOM 1839 CG2 VAL B 103 -45.867 24.265 -20.742 1.00 50.87 C \nANISOU 1839 CG2 VAL B 103 4668 5654 9004 1114 -228 1144 C \nATOM 1840 N ILE B 104 -42.263 21.504 -20.090 1.00 74.87 N \nANISOU 1840 N ILE B 104 7802 8514 12131 1045 -411 660 N \nATOM 1841 CA ILE B 104 -40.959 20.969 -19.680 1.00 71.30 C \nANISOU 1841 CA ILE B 104 7393 8010 11690 1036 -416 514 C \nATOM 1842 C ILE B 104 -40.759 19.531 -20.149 1.00 67.40 C \nANISOU 1842 C ILE B 104 6873 7463 11273 998 -605 404 C \nATOM 1843 O ILE B 104 -41.726 18.811 -20.378 1.00 65.91 O \nANISOU 1843 O ILE B 104 6620 7260 11163 969 -733 471 O \nATOM 1844 CB ILE B 104 -40.700 21.083 -18.148 1.00 53.59 C \nANISOU 1844 CB ILE B 104 5142 5717 9501 1028 -328 582 C \nATOM 1845 CG1 ILE B 104 -41.829 20.462 -17.330 1.00 51.27 C \nANISOU 1845 CG1 ILE B 104 4764 5381 9335 992 -403 733 C \nATOM 1846 CG2 ILE B 104 -40.552 22.531 -17.752 1.00 54.96 C \nANISOU 1846 CG2 ILE B 104 5359 5942 9580 1069 -128 647 C \nATOM 1847 CD1 ILE B 104 -41.668 19.021 -17.045 1.00 46.96 C \nANISOU 1847 CD1 ILE B 104 4181 4757 8903 946 -564 675 C \nATOM 1848 N SER B 105 -39.494 19.134 -20.302 1.00 79.43 N \nANISOU 1848 N SER B 105 9636 9367 11178 2950 -1859 1644 N \nATOM 1849 CA SER B 105 -39.131 17.797 -20.793 1.00 76.22 C \nANISOU 1849 CA SER B 105 9318 9050 10592 2911 -2023 1503 C \nATOM 1850 C SER B 105 -37.819 17.277 -20.201 1.00 75.37 C \nANISOU 1850 C SER B 105 9316 8856 10467 2825 -1953 1394 C \nATOM 1851 O SER B 105 -37.061 18.028 -19.586 1.00 76.41 O \nANISOU 1851 O SER B 105 9468 8866 10700 2806 -1763 1445 O \nATOM 1852 CB SER B 105 -39.043 17.787 -22.324 1.00 74.37 C \nANISOU 1852 CB SER B 105 9151 8925 10180 3015 -2120 1564 C \nATOM 1853 OG SER B 105 -38.380 18.946 -22.806 1.00 71.82 O \nANISOU 1853 OG SER B 105 8883 8537 9869 3087 -1987 1694 O \nATOM 1854 N LEU B 106 -37.562 15.984 -20.397 1.00 72.73 N \nANISOU 1854 N LEU B 106 9043 8578 10013 2767 -2108 1242 N \nATOM 1855 CA LEU B 106 -36.365 15.336 -19.871 1.00 68.42 C \nANISOU 1855 CA LEU B 106 8592 7952 9452 2679 -2076 1122 C \nATOM 1856 C LEU B 106 -35.297 15.223 -20.954 1.00 69.58 C \nANISOU 1856 C LEU B 106 8866 8145 9428 2765 -2066 1125 C \nATOM 1857 O LEU B 106 -34.177 14.753 -20.710 1.00 67.46 O \nANISOU 1857 O LEU B 106 8685 7817 9129 2719 -2030 1035 O \nATOM 1858 CB LEU B 106 -36.697 13.942 -19.337 1.00 65.03 C \nANISOU 1858 CB LEU B 106 8152 7535 9023 2543 -2262 938 C \nATOM 1859 CG LEU B 106 -37.870 13.811 -18.370 1.00 61.41 C \nANISOU 1859 CG LEU B 106 7570 7054 8708 2440 -2329 899 C \nATOM 1860 CD1 LEU B 106 -37.966 12.373 -17.913 1.00 59.88 C \nANISOU 1860 CD1 LEU B 106 7389 6859 8505 2286 -2514 714 C \nATOM 1861 CD2 LEU B 106 -37.721 14.740 -17.185 1.00 58.76 C \nANISOU 1861 CD2 LEU B 106 7186 6580 8561 2387 -2145 954 C \nATOM 1862 N SER B 107 -35.654 15.654 -22.154 1.00 72.10 N \nANISOU 1862 N SER B 107 9193 8567 9633 2888 -2103 1224 N \nATOM 1863 CA SER B 107 -34.747 15.599 -23.282 1.00 76.87 C \nANISOU 1863 CA SER B 107 9921 9233 10052 2981 -2104 1226 C \nATOM 1864 C SER B 107 -35.174 16.624 -24.308 1.00 82.62 C \nANISOU 1864 C SER B 107 10644 10029 10718 3104 -2077 1390 C \nATOM 1865 O SER B 107 -35.984 16.329 -25.192 1.00 85.71 O \nANISOU 1865 O SER B 107 11014 10545 11006 3157 -2225 1406 O \nATOM 1866 CB SER B 107 -34.757 14.207 -23.914 1.00 78.78 C \nANISOU 1866 CB SER B 107 10214 9582 10135 2969 -2306 1070 C \nATOM 1867 OG SER B 107 -34.784 14.303 -25.331 1.00 81.61 O \nANISOU 1867 OG SER B 107 10631 10070 10305 3090 -2370 1119 O \nATOM 1868 N GLY B 108 -34.638 17.830 -24.181 1.00 83.28 N \nANISOU 1868 N GLY B 108 10749 10025 10868 3138 -1894 1509 N \nATOM 1869 CA GLY B 108 -34.895 18.874 -25.152 1.00 88.65 C \nANISOU 1869 CA GLY B 108 11446 10750 11485 3248 -1864 1661 C \nATOM 1870 C GLY B 108 -33.891 19.995 -25.008 1.00 90.61 C \nANISOU 1870 C GLY B 108 11766 10898 11763 3266 -1652 1739 C \nATOM 1871 O GLY B 108 -32.862 19.837 -24.350 1.00 90.29 O \nANISOU 1871 O GLY B 108 11779 10777 11751 3206 -1536 1669 O \nATOM 1872 N ASP B 109 -34.177 21.128 -25.637 1.00 91.36 N \nANISOU 1872 N ASP B 109 11868 11000 11844 3344 -1603 1881 N \nATOM 1873 CA ASP B 109 -33.441 22.341 -25.336 1.00 89.58 C \nANISOU 1873 CA ASP B 109 11690 10667 11677 3341 -1394 1957 C \nATOM 1874 C ASP B 109 -34.035 22.869 -24.038 1.00 86.66 C \nANISOU 1874 C ASP B 109 11206 10156 11566 3248 -1329 1951 C \nATOM 1875 O ASP B 109 -33.541 23.825 -23.442 1.00 85.97 O \nANISOU 1875 O ASP B 109 11138 9959 11569 3210 -1153 1978 O \nATOM 1876 CB ASP B 109 -33.561 23.363 -26.469 1.00 92.63 C \nANISOU 1876 CB ASP B 109 12130 11114 11951 3454 -1373 2106 C \nATOM 1877 CG ASP B 109 -32.725 22.987 -27.687 1.00 92.77 C \nANISOU 1877 CG ASP B 109 12284 11263 11702 3544 -1395 2111 C \nATOM 1878 OD1 ASP B 109 -31.479 23.017 -27.585 1.00 88.39 O \nANISOU 1878 OD1 ASP B 109 11827 10683 11076 3537 -1256 2075 O \nATOM 1879 OD2 ASP B 109 -33.315 22.675 -28.749 1.00 95.85 O \nANISOU 1879 OD2 ASP B 109 12683 11785 11951 3622 -1551 2147 O \nATOM 1880 N HIS B 110 -35.110 22.217 -23.610 1.00 85.88 N \nANISOU 1880 N HIS B 110 10989 10069 11571 3209 -1472 1907 N \nATOM 1881 CA HIS B 110 -35.746 22.502 -22.331 1.00 83.14 C \nANISOU 1881 CA HIS B 110 10528 9600 11462 3120 -1437 1874 C \nATOM 1882 C HIS B 110 -35.493 21.355 -21.364 1.00 81.05 C \nANISOU 1882 C HIS B 110 10228 9309 11260 3007 -1457 1753 C \nATOM 1883 O HIS B 110 -36.250 21.160 -20.408 1.00 81.44 O \nANISOU 1883 O HIS B 110 10160 9307 11478 2935 -1483 1721 O \nATOM 1884 CB HIS B 110 -37.249 22.686 -22.519 0.00 84.00 C \nANISOU 1884 CB HIS B 110 10512 9744 11659 3162 -1577 1929 C \nATOM 1885 CG HIS B 110 -37.611 23.848 -23.380 1.00 85.06 C \nANISOU 1885 CG HIS B 110 10673 9891 11756 3270 -1565 2051 C \nATOM 1886 ND1 HIS B 110 -36.663 24.709 -23.909 1.00 85.54 N \nANISOU 1886 ND1 HIS B 110 10853 9938 11711 3319 -1422 2122 N \nATOM 1887 CD2 HIS B 110 -38.807 24.313 -23.808 1.00 86.71 C \nANISOU 1887 CD2 HIS B 110 10801 10126 12018 3337 -1675 2123 C \nATOM 1888 CE1 HIS B 110 -37.261 25.640 -24.617 1.00 87.34 C \nANISOU 1888 CE1 HIS B 110 11074 10183 11929 3409 -1445 2238 C \nATOM 1889 NE2 HIS B 110 -38.569 25.425 -24.574 1.00 88.52 N \nANISOU 1889 NE2 HIS B 110 11105 10353 12176 3425 -1602 2237 N \nATOM 1890 N CYS B 111 -34.442 20.584 -21.634 1.00 77.55 N \nANISOU 1890 N CYS B 111 9887 8909 10669 2998 -1446 1683 N \nATOM 1891 CA CYS B 111 -34.049 19.485 -20.764 1.00 72.28 C \nANISOU 1891 CA CYS B 111 9215 8216 10033 2895 -1463 1556 C \nATOM 1892 C CYS B 111 -34.011 19.976 -19.323 1.00 70.77 C \nANISOU 1892 C CYS B 111 8952 7865 10071 2779 -1326 1548 C \nATOM 1893 O CYS B 111 -33.203 20.839 -18.979 1.00 69.22 O \nANISOU 1893 O CYS B 111 8818 7559 9924 2747 -1178 1553 O \nATOM 1894 CB CYS B 111 -32.676 18.946 -21.178 1.00 70.20 C \nANISOU 1894 CB CYS B 111 9092 7971 9609 2905 -1430 1479 C \nATOM 1895 SG CYS B 111 -32.011 17.598 -20.139 1.00 98.48 S \nANISOU 1895 SG CYS B 111 12698 11498 13221 2771 -1465 1298 S \nATOM 1896 N ILE B 112 -34.900 19.439 -18.491 1.00 71.89 N \nANISOU 1896 N ILE B 112 8988 8019 10308 2724 -1369 1515 N \nATOM 1897 CA ILE B 112 -34.921 19.767 -17.066 1.00 70.31 C \nANISOU 1897 CA ILE B 112 8741 7717 10255 2633 -1199 1499 C \nATOM 1898 C ILE B 112 -33.862 18.973 -16.302 1.00 65.75 C \nANISOU 1898 C ILE B 112 8261 7079 9641 2534 -1160 1369 C \nATOM 1899 O ILE B 112 -33.703 19.147 -15.096 1.00 64.97 O \nANISOU 1899 O ILE B 112 8193 6885 9606 2445 -1058 1290 O \nATOM 1900 CB ILE B 112 -36.309 19.509 -16.471 1.00 70.24 C \nANISOU 1900 CB ILE B 112 8662 7766 10260 2650 -1295 1433 C \nATOM 1901 N ILE B 113 -33.141 18.103 -17.007 1.00 63.27 N \nANISOU 1901 N ILE B 113 8027 6811 9202 2529 -1281 1293 N \nATOM 1902 CA ILE B 113 -32.154 17.235 -16.365 1.00 62.06 C \nANISOU 1902 CA ILE B 113 7953 6594 9033 2412 -1286 1154 C \nATOM 1903 C ILE B 113 -30.858 17.973 -16.041 1.00 60.01 C \nANISOU 1903 C ILE B 113 7749 6225 8825 2382 -1054 1209 C \nATOM 1904 O ILE B 113 -30.341 18.746 -16.852 1.00 60.72 O \nANISOU 1904 O ILE B 113 7874 6313 8885 2449 -1001 1283 O \nATOM 1905 CB ILE B 113 -31.816 15.995 -17.217 1.00 57.57 C \nANISOU 1905 CB ILE B 113 7459 6116 8298 2431 -1491 1032 C \nATOM 1906 CG1 ILE B 113 -33.089 15.255 -17.631 1.00 54.07 C \nANISOU 1906 CG1 ILE B 113 6954 5787 7805 2446 -1724 979 C \nATOM 1907 CG2 ILE B 113 -30.890 15.086 -16.444 1.00 55.62 C \nANISOU 1907 CG2 ILE B 113 7272 5785 8076 2292 -1514 886 C \nATOM 1908 CD1 ILE B 113 -33.188 13.866 -17.086 1.00 51.71 C \nANISOU 1908 CD1 ILE B 113 6658 5476 7514 2306 -1914 798 C \nATOM 1909 N GLY B 114 -30.342 17.728 -14.845 1.00 53.45 N \nANISOU 1909 N GLY B 114 6949 5298 8063 2250 -964 1127 N \nATOM 1910 CA GLY B 114 -29.178 18.445 -14.372 1.00 51.88 C \nANISOU 1910 CA GLY B 114 6808 5011 7891 2199 -721 1161 C \nATOM 1911 C GLY B 114 -29.496 19.783 -13.717 1.00 49.86 C \nANISOU 1911 C GLY B 114 6625 4656 7663 2178 -715 1096 C \nATOM 1912 O GLY B 114 -28.578 20.519 -13.353 1.00 40.19 O \nANISOU 1912 O GLY B 114 5421 3373 6475 2081 -549 1106 O \nATOM 1913 N ARG B 115 -30.788 20.088 -13.558 1.00 46.52 N \nANISOU 1913 N ARG B 115 6109 4272 7295 2216 -730 1147 N \nATOM 1914 CA ARG B 115 -31.238 21.347 -12.949 1.00 45.64 C \nANISOU 1914 CA ARG B 115 5918 4115 7309 2145 -576 1202 C \nATOM 1915 C ARG B 115 -31.737 21.140 -11.517 1.00 46.52 C \nANISOU 1915 C ARG B 115 5924 4165 7584 1959 -507 1159 C \nATOM 1916 O ARG B 115 -31.754 20.012 -11.024 1.00 44.53 O \nANISOU 1916 O ARG B 115 5645 3898 7375 1857 -605 1087 O \nATOM 1917 CB ARG B 115 -32.315 21.999 -13.808 1.00 47.53 C \nANISOU 1917 CB ARG B 115 6098 4419 7543 2295 -650 1286 C \nATOM 1918 CG ARG B 115 -31.801 23.111 -14.707 1.00 52.91 C \nANISOU 1918 CG ARG B 115 6819 5112 8172 2367 -557 1382 C \nATOM 1919 CD ARG B 115 -31.614 22.717 -16.168 1.00 52.51 C \nANISOU 1919 CD ARG B 115 6805 5139 8006 2496 -702 1433 C \nATOM 1920 NE ARG B 115 -30.936 23.788 -16.901 1.00 52.76 N \nANISOU 1920 NE ARG B 115 6896 5193 7956 2550 -551 1534 N \nATOM 1921 CZ ARG B 115 -30.704 23.776 -18.209 1.00 52.74 C \nANISOU 1921 CZ ARG B 115 6942 5277 7818 2667 -602 1611 C \nATOM 1922 NH1 ARG B 115 -31.120 22.759 -18.950 1.00 55.36 N \nANISOU 1922 NH1 ARG B 115 7257 5694 8085 2735 -795 1602 N \nATOM 1923 NH2 ARG B 115 -30.062 24.784 -18.781 1.00 49.10 N \nANISOU 1923 NH2 ARG B 115 6549 4834 7274 2715 -452 1700 N \nATOM 1924 N THR B 116 -32.135 22.214 -10.845 1.00 40.58 N \nANISOU 1924 N THR B 116 5094 3374 6952 1887 -353 1200 N \nATOM 1925 CA THR B 116 -32.610 22.096 -9.466 1.00 56.10 C \nANISOU 1925 CA THR B 116 6942 5271 9103 1689 -292 1155 C \nATOM 1926 C THR B 116 -34.099 22.351 -9.307 1.00 55.06 C \nANISOU 1926 C THR B 116 6657 5155 9109 1715 -349 1184 C \nATOM 1927 O THR B 116 -34.579 23.443 -9.560 1.00 54.74 O \nANISOU 1927 O THR B 116 6579 5129 9092 1798 -260 1256 O \nATOM 1928 CB THR B 116 -31.882 23.046 -8.502 1.00 57.49 C \nANISOU 1928 CB THR B 116 7118 5385 9339 1535 -51 1158 C \nATOM 1929 OG1 THR B 116 -30.481 22.748 -8.493 1.00 56.97 O \nANISOU 1929 OG1 THR B 116 7175 5309 9162 1480 -3 1116 O \nATOM 1930 CG2 THR B 116 -32.452 22.903 -7.076 1.00 37.48 C \nANISOU 1930 CG2 THR B 116 4450 2783 7007 1322 1 1107 C \nATOM 1931 N LEU B 117 -34.828 21.336 -8.866 1.00 54.75 N \nANISOU 1931 N LEU B 117 6522 5108 9173 1628 -513 1121 N \nATOM 1932 CA LEU B 117 -36.220 21.509 -8.517 1.00 49.55 C \nANISOU 1932 CA LEU B 117 5697 4454 8678 1612 -572 1126 C \nATOM 1933 C LEU B 117 -36.261 22.240 -7.184 1.00 53.07 C \nANISOU 1933 C LEU B 117 6051 4800 9314 1428 -370 1113 C \nATOM 1934 O LEU B 117 -35.476 21.934 -6.278 1.00 54.82 O \nANISOU 1934 O LEU B 117 6302 4950 9577 1243 -292 1054 O \nATOM 1935 CB LEU B 117 -36.889 20.147 -8.395 1.00 46.67 C \nANISOU 1935 CB LEU B 117 5258 4109 8365 1541 -835 1039 C \nATOM 1936 CG LEU B 117 -38.390 20.125 -8.130 1.00 44.68 C \nANISOU 1936 CG LEU B 117 4826 3882 8270 1527 -952 1024 C \nATOM 1937 CD1 LEU B 117 -39.081 21.103 -9.058 1.00 44.25 C \nANISOU 1937 CD1 LEU B 117 4748 3913 8153 1741 -909 1126 C \nATOM 1938 CD2 LEU B 117 -38.908 18.706 -8.325 1.00 45.49 C \nANISOU 1938 CD2 LEU B 117 4900 4041 8344 1484 -1255 928 C \nATOM 1939 N VAL B 118 -37.173 23.202 -7.059 1.00 54.13 N \nANISOU 1939 N VAL B 118 6071 4935 9560 1473 -286 1162 N \nATOM 1940 CA VAL B 118 -37.269 24.012 -5.849 1.00 51.21 C \nANISOU 1940 CA VAL B 118 5604 4480 9373 1310 -78 1151 C \nATOM 1941 C VAL B 118 -38.703 24.105 -5.364 1.00 53.57 C \nANISOU 1941 C VAL B 118 5703 4762 9889 1278 -131 1129 C \nATOM 1942 O VAL B 118 -39.628 24.232 -6.165 1.00 55.86 O \nANISOU 1942 O VAL B 118 5939 5126 10158 1443 -248 1169 O \nATOM 1943 CB VAL B 118 -36.732 25.454 -6.081 1.00 47.48 C \nANISOU 1943 CB VAL B 118 5195 4013 8834 1382 147 1232 C \nATOM 1944 CG1 VAL B 118 -36.952 26.331 -4.844 1.00 50.97 C \nANISOU 1944 CG1 VAL B 118 5517 4381 9469 1217 359 1218 C \nATOM 1945 CG2 VAL B 118 -35.270 25.435 -6.439 1.00 43.45 C \nANISOU 1945 CG2 VAL B 118 4861 3516 8131 1387 211 1240 C \nATOM 1946 N VAL B 119 -38.887 24.042 -4.050 1.00 53.00 N \nANISOU 1946 N VAL B 119 5518 4597 10021 1060 -47 1060 N \nATOM 1947 CA VAL B 119 -40.178 24.381 -3.458 1.00 54.60 C \nANISOU 1947 CA VAL B 119 5516 4770 10458 1017 -39 1032 C \nATOM 1948 C VAL B 119 -40.050 25.504 -2.441 1.00 55.72 C \nANISOU 1948 C VAL B 119 5591 4836 10745 888 239 1032 C \nATOM 1949 O VAL B 119 -39.118 25.522 -1.637 1.00 53.33 O \nANISOU 1949 O VAL B 119 5347 4482 10435 715 379 998 O \nATOM 1950 CB VAL B 119 -40.833 23.189 -2.779 1.00 55.62 C \nANISOU 1950 CB VAL B 119 5526 4860 10746 861 -233 921 C \nATOM 1951 CG1 VAL B 119 -41.395 22.256 -3.821 1.00 56.86 C \nANISOU 1951 CG1 VAL B 119 5703 5149 10753 991 -524 908 C \nATOM 1952 CG2 VAL B 119 -39.824 22.485 -1.858 1.00 53.73 C \nANISOU 1952 CG2 VAL B 119 5384 4557 10475 606 -196 839 C \nATOM 1953 N HIS B 120 -41.030 26.409 -2.457 1.00 60.95 N \nANISOU 1953 N HIS B 120 6122 5504 11531 964 308 1059 N \nATOM 1954 CA HIS B 120 -40.913 27.716 -1.810 1.00 59.30 C \nANISOU 1954 CA HIS B 120 5868 5245 11418 902 575 1083 C \nATOM 1955 C HIS B 120 -41.743 27.977 -0.564 1.00 61.97 C \nANISOU 1955 C HIS B 120 6001 5502 12044 727 684 995 C \nATOM 1956 O HIS B 120 -42.638 27.216 -0.206 1.00 66.78 O \nANISOU 1956 O HIS B 120 6468 6093 12814 665 544 910 O \nATOM 1957 CB HIS B 120 -41.214 28.806 -2.826 1.00 57.11 C \nANISOU 1957 CB HIS B 120 5627 5027 11045 1126 607 1188 C \nATOM 1958 CG HIS B 120 -40.085 29.058 -3.767 1.00 57.34 C \nANISOU 1958 CG HIS B 120 5865 5108 10815 1247 622 1271 C \nATOM 1959 ND1 HIS B 120 -39.106 29.994 -3.518 1.00 56.79 N \nANISOU 1959 ND1 HIS B 120 5878 5016 10684 1198 833 1311 N \nATOM 1960 CD2 HIS B 120 -39.762 28.478 -4.945 1.00 56.57 C \nANISOU 1960 CD2 HIS B 120 5900 5087 10508 1407 452 1311 C \nATOM 1961 CE1 HIS B 120 -38.234 29.986 -4.507 1.00 56.44 C \nANISOU 1961 CE1 HIS B 120 6005 5028 10412 1321 788 1369 C \nATOM 1962 NE2 HIS B 120 -38.609 29.075 -5.384 1.00 55.42 N \nANISOU 1962 NE2 HIS B 120 5912 4956 10191 1450 563 1369 N \nATOM 1963 N GLU B 121 -41.413 29.090 0.076 1.00 66.26 N \nANISOU 1963 N GLU B 121 5487 5648 14039 -260 313 1520 N \nATOM 1964 CA GLU B 121 -42.092 29.582 1.255 1.00 63.70 C \nANISOU 1964 CA GLU B 121 5102 5209 13893 -227 359 1346 C \nATOM 1965 C GLU B 121 -43.581 29.717 0.971 1.00 62.50 C \nANISOU 1965 C GLU B 121 4827 4952 13968 -171 320 1299 C \nATOM 1966 O GLU B 121 -44.417 29.085 1.620 1.00 60.04 O \nANISOU 1966 O GLU B 121 4486 4650 13678 -146 408 1144 O \nATOM 1967 CB GLU B 121 -41.499 30.953 1.604 1.00 65.77 C \nANISOU 1967 CB GLU B 121 5361 5356 14274 -240 304 1359 C \nATOM 1968 CG GLU B 121 -41.778 31.482 3.005 1.00 68.78 C \nANISOU 1968 CG GLU B 121 5707 5643 14782 -219 364 1174 C \nATOM 1969 CD GLU B 121 -40.970 32.741 3.308 1.00 72.91 C \nANISOU 1969 CD GLU B 121 6247 6081 15374 -240 311 1195 C \nATOM 1970 OE1 GLU B 121 -39.835 32.853 2.796 1.00 75.11 O \nANISOU 1970 OE1 GLU B 121 6602 6420 15516 -288 282 1313 O \nATOM 1971 OE2 GLU B 121 -41.467 33.626 4.042 1.00 73.28 O \nANISOU 1971 OE2 GLU B 121 6231 6004 15608 -211 300 1087 O \nATOM 1972 N LYS B 122 -43.903 30.531 -0.027 1.00 64.39 N \nANISOU 1972 N LYS B 122 5004 5092 14369 -155 187 1428 N \nATOM 1973 CA LYS B 122 -45.278 30.961 -0.246 1.00 65.87 C \nANISOU 1973 CA LYS B 122 5058 5137 14830 -98 116 1372 C \nATOM 1974 C LYS B 122 -45.824 30.512 -1.594 1.00 63.93 C \nANISOU 1974 C LYS B 122 4774 4907 14610 -82 26 1505 C \nATOM 1975 O LYS B 122 -45.257 29.646 -2.261 1.00 60.95 O \nANISOU 1975 O LYS B 122 4467 4676 14017 -114 46 1618 O \nATOM 1976 CB LYS B 122 -45.377 32.493 -0.153 1.00 66.47 C \nANISOU 1976 CB LYS B 122 5101 5051 15104 -80 9 1377 C \nATOM 1977 CG LYS B 122 -44.946 33.092 1.183 1.00 65.84 C \nANISOU 1977 CG LYS B 122 5037 4936 15045 -91 82 1239 C \nATOM 1978 CD LYS B 122 -45.026 34.610 1.165 0.00 68.19 C \nANISOU 1978 CD LYS B 122 5315 5087 15505 -75 -33 1252 C \nATOM 1979 CE LYS B 122 -44.007 35.201 0.206 0.00 69.03 C \nANISOU 1979 CE LYS B 122 5523 5204 15502 -116 -122 1458 C \nATOM 1980 NZ LYS B 122 -44.060 36.688 0.178 0.00 71.03 N \nANISOU 1980 NZ LYS B 122 5780 5313 15893 -101 -229 1472 N \nATOM 1981 N ALA B 123 -46.931 31.133 -1.984 1.00 63.74 N \nANISOU 1981 N ALA B 123 4656 4736 14827 -17 -86 1478 N \nATOM 1982 CA ALA B 123 -47.590 30.857 -3.248 1.00 65.09 C \nANISOU 1982 CA ALA B 123 4810 4929 14992 45 -203 1571 C \nATOM 1983 C ALA B 123 -46.903 31.545 -4.421 1.00 68.48 C \nANISOU 1983 C ALA B 123 5347 5344 15327 28 -337 1797 C \nATOM 1984 O ALA B 123 -46.486 32.711 -4.333 1.00 69.62 O \nANISOU 1984 O ALA B 123 5545 5402 15505 14 -398 1833 O \nATOM 1985 CB ALA B 123 -49.042 31.295 -3.176 1.00 66.01 C \nANISOU 1985 CB ALA B 123 4849 4983 15251 126 -277 1395 C \nATOM 1986 N ASP B 124 -46.784 30.810 -5.520 1.00 65.25 N \nANISOU 1986 N ASP B 124 4976 5031 14787 31 -377 1941 N \nATOM 1987 CA ASP B 124 -46.386 31.398 -6.781 1.00 60.99 C \nANISOU 1987 CA ASP B 124 4542 4482 14149 30 -511 2138 C \nATOM 1988 C ASP B 124 -47.526 32.306 -7.203 1.00 63.46 C \nANISOU 1988 C ASP B 124 4834 4676 14602 132 -669 2079 C \nATOM 1989 O ASP B 124 -48.647 31.836 -7.440 1.00 61.98 O \nANISOU 1989 O ASP B 124 4572 4513 14463 210 -712 1974 O \nATOM 1990 CB ASP B 124 -46.175 30.301 -7.820 1.00 62.01 C \nANISOU 1990 CB ASP B 124 4704 4751 14105 20 -513 2276 C \nATOM 1991 CG ASP B 124 -45.538 30.811 -9.091 1.00 65.16 C \nANISOU 1991 CG ASP B 124 5237 5164 14358 -2 -619 2485 C \nATOM 1992 OD1 ASP B 124 -45.986 31.855 -9.606 1.00 71.61 O \nANISOU 1992 OD1 ASP B 124 6100 5866 15243 55 -755 2511 O \nATOM 1993 OD2 ASP B 124 -44.584 30.167 -9.575 1.00 61.56 O \nANISOU 1993 OD2 ASP B 124 4847 4838 13703 -78 -561 2612 O \nATOM 1994 N ASP B 125 -47.237 33.607 -7.270 1.00 67.20 N \nANISOU 1994 N ASP B 125 5379 5033 15123 128 -751 2128 N \nATOM 1995 CA ASP B 125 -48.204 34.636 -7.659 1.00 70.17 C \nANISOU 1995 CA ASP B 125 5760 5280 15623 222 -912 2080 C \nATOM 1996 C ASP B 125 -48.735 34.374 -9.058 1.00 70.76 C \nANISOU 1996 C ASP B 125 5891 5389 15607 294 -1048 2183 C \nATOM 1997 O ASP B 125 -49.624 35.076 -9.546 1.00 70.64 O \nANISOU 1997 O ASP B 125 5891 5283 15668 388 -1198 2143 O \nATOM 1998 CB ASP B 125 -47.528 36.016 -7.648 1.00 72.96 C \nANISOU 1998 CB ASP B 125 6212 5514 15995 191 -968 2163 C \nATOM 1999 CG ASP B 125 -48.272 37.024 -6.798 1.00 76.58 C \nANISOU 1999 CG ASP B 125 6604 5835 16658 243 -1013 1991 C \nATOM 2000 OD1 ASP B 125 -49.497 36.863 -6.616 1.00 81.34 O \nANISOU 2000 OD1 ASP B 125 7109 6417 17378 326 -1058 1831 O \nATOM 2001 OD2 ASP B 125 -47.638 37.977 -6.310 1.00 74.23 O \nANISOU 2001 OD2 ASP B 125 6349 5458 16397 200 -1000 2006 O \nATOM 2002 N LEU B 126 -48.170 33.359 -9.701 1.00 71.17 N \nANISOU 2002 N LEU B 126 5981 5576 15486 251 -998 2311 N \nATOM 2003 CA LEU B 126 -48.425 33.086 -11.106 1.00 72.52 C \nANISOU 2003 CA LEU B 126 6231 5796 15527 303 -1117 2438 C \nATOM 2004 C LEU B 126 -48.271 34.363 -11.936 1.00 77.43 C \nANISOU 2004 C LEU B 126 7001 6295 16125 333 -1263 2563 C \nATOM 2005 O LEU B 126 -48.704 34.425 -13.086 1.00 79.41 O \nANISOU 2005 O LEU B 126 7333 6543 16296 405 -1394 2642 O \nATOM 2006 CB LEU B 126 -49.791 32.435 -11.296 1.00 71.64 C \nANISOU 2006 CB LEU B 126 6016 5728 15475 409 -1175 2285 C \nATOM 2007 CG LEU B 126 -50.076 31.259 -10.357 1.00 69.57 C \nANISOU 2007 CG LEU B 126 5611 5575 15246 381 -1017 2123 C \nATOM 2008 CD1 LEU B 126 -51.506 30.732 -10.554 1.00 70.16 C \nANISOU 2008 CD1 LEU B 126 5594 5694 15370 479 -1071 1938 C \nATOM 2009 CD2 LEU B 126 -49.051 30.128 -10.512 1.00 67.39 C \nANISOU 2009 CD2 LEU B 126 5358 5450 14796 292 -891 2255 C \nATOM 2010 N GLY B 127 -47.639 35.373 -11.336 1.00 79.27 N \nANISOU 2010 N GLY B 127 7275 6425 16417 278 -1234 2575 N \nATOM 2011 CA GLY B 127 -47.213 36.556 -12.058 1.00 84.13 C \nANISOU 2011 CA GLY B 127 8052 6931 16982 277 -1334 2712 C \nATOM 2012 C GLY B 127 -48.170 37.733 -12.017 1.00 90.84 C \nANISOU 2012 C GLY B 127 8911 7612 17994 382 -1482 2622 C \nATOM 2013 O GLY B 127 -47.809 38.837 -12.405 1.00 94.33 O \nANISOU 2013 O GLY B 127 9484 7938 18418 379 -1552 2716 O \nATOM 2014 N LYS B 128 -49.392 37.501 -11.551 1.00 91.19 N \nANISOU 2014 N LYS B 128 8818 7643 18188 473 -1526 2431 N \nATOM 2015 CA LYS B 128 -50.402 38.545 -11.491 1.00 91.66 C \nANISOU 2015 CA LYS B 128 8868 7555 18402 581 -1672 2317 C \nATOM 2016 C LYS B 128 -50.391 39.233 -10.122 1.00 90.70 C \nANISOU 2016 C LYS B 128 8653 7349 18461 547 -1601 2170 C \nATOM 2017 O LYS B 128 -51.441 39.601 -9.592 1.00 92.24 O \nANISOU 2017 O LYS B 128 8748 7477 18822 624 -1660 1982 O \nATOM 2018 CB LYS B 128 -51.783 37.940 -11.763 1.00 93.95 C \nANISOU 2018 CB LYS B 128 9058 7888 18751 699 -1759 2164 C \nATOM 2019 CG LYS B 128 -51.795 36.849 -12.828 1.00 94.16 C \nANISOU 2019 CG LYS B 128 9125 8051 18603 718 -1777 2264 C \nATOM 2020 CD LYS B 128 -51.329 37.381 -14.172 1.00 97.88 C \nANISOU 2020 CD LYS B 128 9802 8478 18909 742 -1897 2483 C \nATOM 2021 CE LYS B 128 -51.368 36.295 -15.237 1.00 98.77 C \nANISOU 2021 CE LYS B 128 9954 8732 18842 764 -1918 2574 C \nATOM 2022 NZ LYS B 128 -51.067 36.848 -16.586 1.00100.93 N \nANISOU 2022 NZ LYS B 128 10441 8954 18953 804 -2044 2766 N \nATOM 2023 N GLY B 129 -49.197 39.412 -9.560 1.00 88.44 N \nANISOU 2023 N GLY B 129 8398 7071 18132 431 -1476 2245 N \nATOM 2024 CA GLY B 129 -49.036 39.924 -8.205 1.00 84.35 C \nANISOU 2024 CA GLY B 129 7792 6498 17760 388 -1387 2107 C \nATOM 2025 C GLY B 129 -49.044 41.436 -8.032 1.00 81.10 C \nANISOU 2025 C GLY B 129 7443 5921 17452 411 -1479 2101 C \nATOM 2026 O GLY B 129 -49.113 41.936 -6.908 1.00 78.15 O \nANISOU 2026 O GLY B 129 6986 5493 17217 395 -1427 1962 O \nATOM 2027 N GLY B 130 -48.963 42.169 -9.134 1.00 80.57 N \nANISOU 2027 N GLY B 130 7532 5771 17311 449 -1611 2251 N \nATOM 2028 CA GLY B 130 -49.047 43.613 -9.065 1.00 85.97 C \nANISOU 2028 CA GLY B 130 8289 6286 18089 482 -1709 2250 C \nATOM 2029 C GLY B 130 -47.748 44.265 -8.632 1.00 88.32 C \nANISOU 2029 C GLY B 130 8659 6550 18348 368 -1609 2337 C \nATOM 2030 O GLY B 130 -47.753 45.361 -8.072 1.00 89.17 O \nANISOU 2030 O GLY B 130 8770 6535 18574 374 -1640 2279 O \nATOM 2031 N ASN B 131 -46.632 43.586 -8.879 1.00 87.56 N \nANISOU 2031 N ASN B 131 8616 6569 18085 264 -1490 2465 N \nATOM 2032 CA ASN B 131 -45.318 44.192 -8.670 1.00 89.47 C \nANISOU 2032 CA ASN B 131 8946 6789 18258 154 -1400 2557 C \nATOM 2033 C ASN B 131 -44.162 43.489 -9.381 1.00 85.85 C \nANISOU 2033 C ASN B 131 8586 6455 17577 54 -1304 2724 C \nATOM 2034 O ASN B 131 -44.335 42.435 -9.993 1.00 82.89 O \nANISOU 2034 O ASN B 131 8204 6197 17094 64 -1298 2775 O \nATOM 2035 CB ASN B 131 -45.014 44.413 -7.180 1.00 90.68 C \nANISOU 2035 CB ASN B 131 8973 6941 18539 106 -1291 2400 C \nATOM 2036 CG ASN B 131 -44.867 43.122 -6.402 1.00 89.25 C \nANISOU 2036 CG ASN B 131 8658 6919 18333 66 -1152 2303 C \nATOM 2037 OD1 ASN B 131 -44.575 42.067 -6.964 1.00 89.01 O \nANISOU 2037 OD1 ASN B 131 8644 7017 18158 36 -1103 2386 O \nATOM 2038 ND2 ASN B 131 -45.066 43.205 -5.092 1.00 88.36 N \nANISOU 2038 ND2 ASN B 131 8419 6798 18355 66 -1084 2124 N \nATOM 2039 N GLU B 132 -42.991 44.110 -9.305 1.00 86.12 N \nANISOU 2039 N GLU B 132 8711 6463 17545 -42 -1230 2799 N \nATOM 2040 CA GLU B 132 -41.796 43.638 -9.986 1.00 86.05 C \nANISOU 2040 CA GLU B 132 8809 6560 17324 -146 -1136 2947 C \nATOM 2041 C GLU B 132 -41.423 42.243 -9.550 1.00 87.59 C \nANISOU 2041 C GLU B 132 8894 6950 17437 -195 -1012 2899 C \nATOM 2042 O GLU B 132 -41.056 41.404 -10.372 1.00 89.44 O \nANISOU 2042 O GLU B 132 9182 7303 17498 -228 -982 3006 O \nATOM 2043 CB GLU B 132 -40.626 44.570 -9.690 1.00 86.56 C \nANISOU 2043 CB GLU B 132 8955 6563 17370 -242 -1062 2980 C \nATOM 2044 CG GLU B 132 -39.290 44.057 -10.188 1.00 88.55 C \nANISOU 2044 CG GLU B 132 9292 6937 17414 -360 -940 3089 C \nATOM 2045 CD GLU B 132 -39.210 44.001 -11.705 1.00 92.08 C \nANISOU 2045 CD GLU B 132 9914 7380 17692 -363 -993 3270 C \nATOM 2046 OE1 GLU B 132 -40.259 44.180 -12.368 1.00 93.71 O \nANISOU 2046 OE1 GLU B 132 10165 7507 17934 -260 -1130 3309 O \nATOM 2047 OE2 GLU B 132 -38.093 43.782 -12.232 1.00 91.52 O \nANISOU 2047 OE2 GLU B 132 9938 7385 17450 -464 -897 3364 O \nATOM 2048 N GLU B 133 -41.506 42.009 -8.244 1.00 87.63 N \nANISOU 2048 N GLU B 133 8753 6986 17557 -198 -939 2735 N \nATOM 2049 CA GLU B 133 -41.119 40.732 -7.658 1.00 85.87 C \nANISOU 2049 CA GLU B 133 8433 6936 17257 -241 -812 2671 C \nATOM 2050 C GLU B 133 -41.915 39.564 -8.270 1.00 85.32 C \nANISOU 2050 C GLU B 133 8319 6961 17136 -188 -844 2694 C \nATOM 2051 O GLU B 133 -41.335 38.559 -8.693 1.00 82.88 O \nANISOU 2051 O GLU B 133 8031 6803 16658 -239 -773 2764 O \nATOM 2052 CB GLU B 133 -41.283 40.797 -6.135 1.00 86.45 C \nANISOU 2052 CB GLU B 133 8373 6996 17477 -231 -744 2477 C \nATOM 2053 CG GLU B 133 -40.828 39.563 -5.382 1.00 86.74 C \nANISOU 2053 CG GLU B 133 8330 7197 17428 -271 -607 2393 C \nATOM 2054 CD GLU B 133 -39.342 39.319 -5.495 1.00 88.87 C \nANISOU 2054 CD GLU B 133 8682 7577 17509 -370 -509 2464 C \nATOM 2055 OE1 GLU B 133 -38.593 40.310 -5.622 1.00 88.48 O \nANISOU 2055 OE1 GLU B 133 8714 7452 17453 -417 -516 2515 O \nATOM 2056 OE2 GLU B 133 -38.931 38.133 -5.459 1.00 90.52 O \nANISOU 2056 OE2 GLU B 133 8875 7945 17574 -399 -424 2459 O \nATOM 2057 N SER B 134 -43.238 39.707 -8.337 1.00 86.71 N \nANISOU 2057 N SER B 134 8436 7054 17457 -83 -954 2626 N \nATOM 2058 CA SER B 134 -44.096 38.679 -8.933 1.00 87.59 C \nANISOU 2058 CA SER B 134 8501 7241 17539 -20 -997 2632 C \nATOM 2059 C SER B 134 -43.892 38.552 -10.441 1.00 84.99 C \nANISOU 2059 C SER B 134 8315 6942 17037 -18 -1072 2823 C \nATOM 2060 O SER B 134 -44.527 37.723 -11.092 1.00 84.17 O \nANISOU 2060 O SER B 134 8190 6907 16883 36 -1119 2846 O \nATOM 2061 CB SER B 134 -45.573 38.960 -8.639 1.00 93.39 C \nANISOU 2061 CB SER B 134 9138 7875 18471 99 -1104 2486 C \nATOM 2062 OG SER B 134 -45.855 38.800 -7.260 1.00 95.93 O \nANISOU 2062 OG SER B 134 9318 8197 18936 95 -1013 2294 O \nATOM 2063 N THR B 135 -43.021 39.391 -10.992 1.00 82.77 N \nANISOU 2063 N THR B 135 8182 6606 16661 -75 -1081 2951 N \nATOM 2064 CA THR B 135 -42.651 39.301 -12.398 1.00 80.68 C \nANISOU 2064 CA THR B 135 8076 6373 16207 -90 -1127 3134 C \nATOM 2065 C THR B 135 -41.538 38.271 -12.549 1.00 79.48 C \nANISOU 2065 C THR B 135 7932 6406 15861 -197 -987 3199 C \nATOM 2066 O THR B 135 -41.433 37.597 -13.575 1.00 78.18 O \nANISOU 2066 O THR B 135 7836 6336 15534 -201 -1001 3311 O \nATOM 2067 CB THR B 135 -42.189 40.665 -12.937 1.00 81.86 C \nANISOU 2067 CB THR B 135 8396 6372 16334 -109 -1182 3236 C \nATOM 2068 OG1 THR B 135 -43.335 41.488 -13.197 1.00 85.69 O \nANISOU 2068 OG1 THR B 135 8909 6698 16950 14 -1346 3206 O \nATOM 2069 CG2 THR B 135 -41.389 40.501 -14.213 1.00 81.31 C \nANISOU 2069 CG2 THR B 135 8502 6359 16034 -168 -1164 3419 C \nATOM 2070 N LYS B 136 -40.725 38.141 -11.504 1.00 79.05 N \nANISOU 2070 N LYS B 136 7808 6409 15818 -275 -857 3116 N \nATOM 2071 CA LYS B 136 -39.606 37.205 -11.508 1.00 77.30 C \nANISOU 2071 CA LYS B 136 7591 6368 15411 -371 -724 3146 C \nATOM 2072 C LYS B 136 -39.949 35.849 -10.854 1.00 70.75 C \nANISOU 2072 C LYS B 136 6619 5682 14582 -354 -655 3043 C \nATOM 2073 O LYS B 136 -39.777 34.798 -11.466 1.00 70.03 O \nANISOU 2073 O LYS B 136 6535 5734 14338 -371 -625 3104 O \nATOM 2074 CB LYS B 136 -38.379 37.825 -10.822 1.00 77.66 C \nANISOU 2074 CB LYS B 136 7669 6403 15435 -463 -625 3110 C \nATOM 2075 CG LYS B 136 -38.400 39.346 -10.670 1.00 76.50 C \nANISOU 2075 CG LYS B 136 7586 6062 15419 -456 -684 3113 C \nATOM 2076 CD LYS B 136 -37.004 39.847 -10.285 1.00 78.37 C \nANISOU 2076 CD LYS B 136 7878 6310 15590 -562 -578 3105 C \nATOM 2077 CE LYS B 136 -37.021 41.271 -9.717 1.00 81.36 C \nANISOU 2077 CE LYS B 136 8276 6505 16133 -556 -613 3060 C \nATOM 2078 NZ LYS B 136 -37.107 41.313 -8.224 1.00 79.52 N \nANISOU 2078 NZ LYS B 136 7902 6267 16044 -540 -566 2881 N \nATOM 2079 N THR B 137 -40.460 35.892 -9.625 1.00 65.15 N \nANISOU 2079 N THR B 137 5787 4928 14041 -320 -627 2883 N \nATOM 2080 CA THR B 137 -40.571 34.709 -8.776 1.00 60.09 C \nANISOU 2080 CA THR B 137 5030 4411 13391 -320 -528 2766 C \nATOM 2081 C THR B 137 -42.018 34.315 -8.445 1.00 62.90 C \nANISOU 2081 C THR B 137 5263 4714 13922 -226 -576 2661 C \nATOM 2082 O THR B 137 -42.303 33.172 -8.049 1.00 61.87 O \nANISOU 2082 O THR B 137 5050 4687 13772 -219 -502 2589 O \nATOM 2083 CB THR B 137 -39.804 34.937 -7.447 1.00 66.12 C \nANISOU 2083 CB THR B 137 5763 5185 14176 -366 -420 2635 C \nATOM 2084 OG1 THR B 137 -40.508 35.883 -6.635 1.00 65.16 O \nANISOU 2084 OG1 THR B 137 5578 4903 14275 -315 -463 2523 O \nATOM 2085 CG2 THR B 137 -38.403 35.476 -7.712 1.00 59.53 C \nANISOU 2085 CG2 THR B 137 5042 4377 13201 -452 -379 2711 C \nATOM 2086 N GLY B 138 -42.934 35.263 -8.606 1.00 64.66 N \nANISOU 2086 N GLY B 138 5480 4777 14311 -152 -697 2641 N \nATOM 2087 CA GLY B 138 -44.302 35.064 -8.178 1.00 61.76 C \nANISOU 2087 CA GLY B 138 4992 4348 14127 -58 -744 2500 C \nATOM 2088 C GLY B 138 -44.401 35.189 -6.670 1.00 61.75 C \nANISOU 2088 C GLY B 138 4888 4311 14265 -66 -648 2311 C \nATOM 2089 O GLY B 138 -45.216 34.520 -6.041 1.00 63.88 O \nANISOU 2089 O GLY B 138 5043 4595 14632 -25 -603 2167 O \nATOM 2090 N ASN B 139 -43.565 36.048 -6.093 1.00 61.56 N \nANISOU 2090 N ASN B 139 4907 4239 14241 -118 -613 2303 N \nATOM 2091 CA ASN B 139 -43.545 36.281 -4.651 1.00 61.16 C \nANISOU 2091 CA ASN B 139 4778 4155 14303 -125 -526 2126 C \nATOM 2092 C ASN B 139 -43.562 34.995 -3.859 1.00 62.15 C \nANISOU 2092 C ASN B 139 4830 4405 14379 -139 -389 2014 C \nATOM 2093 O ASN B 139 -44.168 34.940 -2.793 1.00 59.09 O \nANISOU 2093 O ASN B 139 4353 3978 14122 -109 -334 1837 O \nATOM 2094 CB ASN B 139 -44.716 37.172 -4.213 1.00 63.32 C \nANISOU 2094 CB ASN B 139 4978 4273 14807 -44 -613 1996 C \nATOM 2095 CG ASN B 139 -44.534 38.627 -4.620 1.00 66.91 C \nANISOU 2095 CG ASN B 139 5517 4592 15315 -35 -727 2071 C \nATOM 2096 OD1 ASN B 139 -43.416 39.120 -4.716 1.00 64.69 O \nANISOU 2096 OD1 ASN B 139 5327 4315 14937 -104 -699 2164 O \nATOM 2097 ND2 ASN B 139 -45.641 39.321 -4.852 1.00 72.30 N \nANISOU 2097 ND2 ASN B 139 6174 5152 16146 52 -855 2018 N \nATOM 2098 N ALA B 140 -42.884 33.973 -4.390 1.00 66.49 N \nANISOU 2098 N ALA B 140 5429 5106 14727 -186 -331 2112 N \nATOM 2099 CA ALA B 140 -42.853 32.623 -3.807 1.00 66.14 C \nANISOU 2099 CA ALA B 140 5345 5199 14585 -198 -204 2023 C \nATOM 2100 C ALA B 140 -41.940 32.539 -2.593 1.00 68.95 C \nANISOU 2100 C ALA B 140 5737 5616 14847 -238 -84 1911 C \nATOM 2101 O ALA B 140 -41.974 31.558 -1.846 1.00 68.81 O \nANISOU 2101 O ALA B 140 5709 5693 14743 -237 26 1795 O \nATOM 2102 CB ALA B 140 -42.444 31.586 -4.854 1.00 60.90 C \nANISOU 2102 CB ALA B 140 4735 4687 13718 -228 -198 2164 C \nATOM 2103 N GLY B 141 -41.115 33.569 -2.415 1.00 71.81 N \nANISOU 2103 N GLY B 141 6155 5921 15208 -272 -108 1940 N \nATOM 2104 CA GLY B 141 -40.285 33.696 -1.231 1.00 70.58 C \nANISOU 2104 CA GLY B 141 6029 5791 14996 -301 -17 1824 C \nATOM 2105 C GLY B 141 -39.064 32.793 -1.188 1.00 68.17 C \nANISOU 2105 C GLY B 141 5816 5657 14431 -356 67 1846 C \nATOM 2106 O GLY B 141 -38.487 32.439 -2.224 1.00 66.48 O \nANISOU 2106 O GLY B 141 5662 5532 14066 -393 43 1985 O \nATOM 2107 N SER B 142 -38.680 32.419 0.031 1.00 64.06 N \nANISOU 2107 N SER B 142 5309 5178 13852 -361 162 1697 N \nATOM 2108 CA SER B 142 -37.452 31.683 0.274 1.00 61.17 C \nANISOU 2108 CA SER B 142 5035 4955 13254 -411 232 1686 C \nATOM 2109 C SER B 142 -37.500 30.265 -0.293 1.00 62.44 C \nANISOU 2109 C SER B 142 5232 5277 13216 -414 270 1726 C \nATOM 2110 O SER B 142 -38.575 29.712 -0.516 1.00 62.09 O \nANISOU 2110 O SER B 142 5136 5236 13220 -372 271 1714 O \nATOM 2111 CB SER B 142 -37.123 31.668 1.777 1.00 59.40 C \nANISOU 2111 CB SER B 142 4820 4717 13034 -409 313 1509 C \nATOM 2112 OG SER B 142 -37.592 30.500 2.423 1.00 55.27 O \nANISOU 2112 OG SER B 142 4304 4275 12420 -387 400 1398 O \nATOM 2113 N ARG B 143 -36.323 29.685 -0.523 1.00 63.51 N \nANISOU 2113 N ARG B 143 5454 5545 13134 -465 298 1764 N \nATOM 2114 CA ARG B 143 -36.209 28.350 -1.098 1.00 58.03 C \nANISOU 2114 CA ARG B 143 4806 5015 12227 -473 328 1802 C \nATOM 2115 C ARG B 143 -36.056 27.369 0.031 1.00 56.24 C \nANISOU 2115 C ARG B 143 4620 4871 11877 -469 423 1648 C \nATOM 2116 O ARG B 143 -34.992 27.277 0.632 1.00 58.47 O \nANISOU 2116 O ARG B 143 4960 5198 12059 -506 457 1592 O \nATOM 2117 CB ARG B 143 -35.006 28.299 -2.032 1.00 56.81 C \nANISOU 2117 CB ARG B 143 4723 4953 11908 -532 301 1921 C \nATOM 2118 CG ARG B 143 -34.913 29.541 -2.899 1.00 59.11 C \nANISOU 2118 CG ARG B 143 4998 5135 12325 -553 220 2054 C \nATOM 2119 CD ARG B 143 -33.648 29.586 -3.743 1.00 58.76 C \nANISOU 2119 CD ARG B 143 5032 5172 12123 -623 212 2152 C \nATOM 2120 NE ARG B 143 -33.837 30.487 -4.880 1.00 59.00 N \nANISOU 2120 NE ARG B 143 5064 5117 12237 -638 136 2306 N \nATOM 2121 CZ ARG B 143 -33.043 30.540 -5.943 1.00 55.67 C \nANISOU 2121 CZ ARG B 143 4710 4753 11691 -695 122 2422 C \nATOM 2122 NH1 ARG B 143 -31.987 29.746 -6.025 1.00 57.57 N \nANISOU 2122 NH1 ARG B 143 5008 5138 11727 -742 176 2396 N \nATOM 2123 NH2 ARG B 143 -33.309 31.384 -6.925 1.00 52.95 N \nANISOU 2123 NH2 ARG B 143 4382 4315 11422 -706 55 2558 N \nATOM 2124 N LEU B 144 -37.133 26.642 0.319 1.00 58.29 N \nANISOU 2124 N LEU B 144 4849 5144 12153 -427 467 1576 N \nATOM 2125 CA LEU B 144 -37.213 25.757 1.491 1.00 57.82 C \nANISOU 2125 CA LEU B 144 4830 5140 11999 -421 568 1417 C \nATOM 2126 C LEU B 144 -36.576 24.389 1.245 1.00 58.27 C \nANISOU 2126 C LEU B 144 4977 5378 11784 -448 607 1426 C \nATOM 2127 O LEU B 144 -36.116 23.734 2.175 1.00 56.17 O \nANISOU 2127 O LEU B 144 4771 5169 11402 -463 677 1318 O \nATOM 2128 CB LEU B 144 -38.667 25.560 1.928 1.00 54.60 C \nANISOU 2128 CB LEU B 144 4356 4666 11723 -371 613 1319 C \nATOM 2129 CG LEU B 144 -39.517 26.753 2.366 1.00 54.06 C \nANISOU 2129 CG LEU B 144 4187 4415 11937 -335 588 1264 C \nATOM 2130 CD1 LEU B 144 -40.893 26.246 2.746 1.00 53.18 C \nANISOU 2130 CD1 LEU B 144 4021 4274 11909 -293 650 1146 C \nATOM 2131 CD2 LEU B 144 -38.896 27.499 3.534 1.00 53.93 C \nANISOU 2131 CD2 LEU B 144 4186 4320 11985 -348 617 1164 C \nATOM 2132 N ALA B 145 -36.579 23.951 -0.007 1.00 59.38 N \nANISOU 2132 N ALA B 145 5126 5605 11829 -452 558 1552 N \nATOM 2133 CA ALA B 145 -35.893 22.722 -0.373 1.00 57.90 C \nANISOU 2133 CA ALA B 145 5023 5592 11385 -479 580 1568 C \nATOM 2134 C ALA B 145 -35.636 22.640 -1.881 1.00 61.15 C \nANISOU 2134 C ALA B 145 5438 6073 11722 -492 506 1730 C \nATOM 2135 O ALA B 145 -36.317 23.291 -2.677 1.00 66.17 O \nANISOU 2135 O ALA B 145 6007 6631 12504 -470 445 1830 O \nATOM 2136 CB ALA B 145 -36.660 21.494 0.130 1.00 52.01 C \nANISOU 2136 CB ALA B 145 4302 4919 10541 -455 658 1463 C \nATOM 2137 N CYS B 146 -34.646 21.834 -2.256 1.00 55.59 N \nANISOU 2137 N CYS B 146 4810 5512 10798 -528 512 1751 N \nATOM 2138 CA CYS B 146 -34.243 21.681 -3.642 1.00 53.24 C \nANISOU 2138 CA CYS B 146 4529 5295 10404 -548 453 1890 C \nATOM 2139 C CYS B 146 -33.439 20.381 -3.843 1.00 55.13 C \nANISOU 2139 C CYS B 146 4854 5711 10382 -574 480 1860 C \nATOM 2140 O CYS B 146 -32.971 19.770 -2.884 1.00 53.69 O \nANISOU 2140 O CYS B 146 4720 5577 10102 -586 535 1744 O \nATOM 2141 CB CYS B 146 -33.400 22.886 -4.048 1.00 53.02 C \nANISOU 2141 CB CYS B 146 4494 5194 10457 -589 406 1975 C \nATOM 2142 SG CYS B 146 -32.036 23.280 -2.882 1.00 58.76 S \nANISOU 2142 SG CYS B 146 5265 5903 11157 -639 447 1862 S \nATOM 2143 N GLY B 147 -33.287 19.966 -5.094 1.00 53.10 N \nANISOU 2143 N GLY B 147 4612 5544 10020 -581 439 1967 N \nATOM 2144 CA GLY B 147 -32.442 18.843 -5.431 1.00 50.22 C \nANISOU 2144 CA GLY B 147 4323 5339 9419 -608 452 1945 C \nATOM 2145 C GLY B 147 -32.146 18.876 -6.917 1.00 52.51 C \nANISOU 2145 C GLY B 147 4616 5687 9648 -625 396 2084 C \nATOM 2146 O GLY B 147 -32.913 19.464 -7.683 1.00 55.72 O \nANISOU 2146 O GLY B 147 4965 6026 10180 -601 348 2197 O \nATOM 2147 N VAL B 148 -31.038 18.263 -7.329 1.00 51.01 N \nANISOU 2147 N VAL B 148 4489 5615 9276 -666 400 2076 N \nATOM 2148 CA VAL B 148 -30.708 18.179 -8.749 1.00 49.13 C \nANISOU 2148 CA VAL B 148 4263 5445 8961 -685 356 2196 C \nATOM 2149 C VAL B 148 -31.529 17.093 -9.416 1.00 47.18 C \nANISOU 2149 C VAL B 148 4016 5289 8620 -639 341 2221 C \nATOM 2150 O VAL B 148 -31.715 15.993 -8.874 1.00 44.46 O \nANISOU 2150 O VAL B 148 3706 5022 8163 -619 377 2117 O \nATOM 2151 CB VAL B 148 -29.200 17.913 -9.022 1.00 58.12 C \nANISOU 2151 CB VAL B 148 5463 6674 9946 -749 370 2168 C \nATOM 2152 CG1 VAL B 148 -28.936 17.847 -10.531 1.00 57.16 C \nANISOU 2152 CG1 VAL B 148 5354 6615 9750 -770 333 2289 C \nATOM 2153 CG2 VAL B 148 -28.325 18.994 -8.383 1.00 58.21 C \nANISOU 2153 CG2 VAL B 148 5470 6594 10055 -801 388 2137 C \nATOM 2154 N ILE B 149 -32.020 17.409 -10.604 1.00 46.95 N \nANISOU 2154 N ILE B 149 3948 5248 8641 -625 287 2362 N \nATOM 2155 CA ILE B 149 -32.830 16.465 -11.339 1.00 47.07 C \nANISOU 2155 CA ILE B 149 3952 5344 8590 -581 263 2401 C \nATOM 2156 C ILE B 149 -31.900 15.504 -12.054 1.00 49.34 C \nANISOU 2156 C ILE B 149 4308 5782 8657 -607 263 2391 C \nATOM 2157 O ILE B 149 -31.022 15.912 -12.816 1.00 51.73 O \nANISOU 2157 O ILE B 149 4632 6105 8917 -653 245 2460 O \nATOM 2158 CB ILE B 149 -33.778 17.180 -12.303 1.00 46.34 C \nANISOU 2158 CB ILE B 149 3778 5172 8656 -553 196 2562 C \nATOM 2159 CG1 ILE B 149 -34.870 17.905 -11.496 1.00 47.97 C \nANISOU 2159 CG1 ILE B 149 3908 5229 9089 -515 198 2540 C \nATOM 2160 CG2 ILE B 149 -34.373 16.180 -13.287 1.00 44.64 C \nANISOU 2160 CG2 ILE B 149 3553 5061 8349 -516 163 2620 C \nATOM 2161 CD1 ILE B 149 -35.490 19.117 -12.179 1.00 49.66 C \nANISOU 2161 CD1 ILE B 149 4042 5308 9517 -506 126 2692 C \nATOM 2162 N GLY B 150 -32.076 14.221 -11.784 1.00 49.35 N \nANISOU 2162 N GLY B 150 4349 5882 8521 -583 289 2295 N \nATOM 2163 CA GLY B 150 -31.143 13.242 -12.297 1.00 50.48 C \nANISOU 2163 CA GLY B 150 4559 6158 8461 -606 292 2258 C \nATOM 2164 C GLY B 150 -31.774 11.986 -12.836 1.00 45.41 C \nANISOU 2164 C GLY B 150 3932 5616 7706 -563 280 2246 C \nATOM 2165 O GLY B 150 -32.816 11.554 -12.359 1.00 44.37 O \nANISOU 2165 O GLY B 150 3782 5466 7612 -523 298 2200 O \nATOM 2166 N ILE B 151 -31.111 11.397 -13.824 1.00 45.63 N \nANISOU 2166 N ILE B 151 3994 5746 7597 -577 254 2279 N \nATOM 2167 CA ILE B 151 -31.589 10.196 -14.499 1.00 48.92 C \nANISOU 2167 CA ILE B 151 4426 6262 7900 -539 233 2276 C \nATOM 2168 C ILE B 151 -31.883 9.037 -13.529 1.00 48.14 C \nANISOU 2168 C ILE B 151 4379 6203 7710 -519 282 2119 C \nATOM 2169 O ILE B 151 -31.012 8.613 -12.763 1.00 51.18 O \nANISOU 2169 O ILE B 151 4825 6617 8005 -548 320 2002 O \nATOM 2170 CB ILE B 151 -30.598 9.767 -15.605 1.00 45.58 C \nANISOU 2170 CB ILE B 151 4039 5940 7340 -564 204 2314 C \nATOM 2171 CG1 ILE B 151 -30.234 10.982 -16.467 1.00 45.07 C \nANISOU 2171 CG1 ILE B 151 3934 5829 7361 -601 172 2458 C \nATOM 2172 CG2 ILE B 151 -31.182 8.657 -16.462 1.00 41.72 C \nANISOU 2172 CG2 ILE B 151 3552 5544 6755 -520 170 2337 C \nATOM 2173 CD1 ILE B 151 -29.068 10.758 -17.410 1.00 44.75 C \nANISOU 2173 CD1 ILE B 151 3935 5871 7197 -646 165 2476 C \nATOM 2174 N ALA B 152 -33.125 8.550 -13.565 1.00 45.40 N \nANISOU 2174 N ALA B 152 4005 5851 7395 -474 283 2117 N \nATOM 2175 CA ALA B 152 -33.561 7.456 -12.700 1.00 46.24 C \nANISOU 2175 CA ALA B 152 4159 5989 7421 -461 337 1969 C \nATOM 2176 C ALA B 152 -33.670 6.148 -13.469 1.00 48.42 C \nANISOU 2176 C ALA B 152 4474 6371 7552 -439 318 1948 C \nATOM 2177 O ALA B 152 -33.896 6.154 -14.684 1.00 47.93 O \nANISOU 2177 O ALA B 152 4377 6344 7490 -418 261 2065 O \nATOM 2178 CB ALA B 152 -34.880 7.789 -12.040 1.00 42.87 C \nANISOU 2178 CB ALA B 152 3677 5474 7136 -436 371 1945 C \nATOM 2179 N GLN B 153 -33.503 5.041 -12.745 1.00 50.82 N \nANISOU 2179 N GLN B 153 4832 6722 7756 -439 359 1835 N \nATOM 2180 CA GLN B 153 -33.512 3.704 -13.335 1.00 59.48 C \nANISOU 2180 CA GLN B 153 5954 7915 8732 -413 338 1836 C \nATOM 2181 C GLN B 153 -34.853 3.339 -13.979 1.00 65.31 C \nANISOU 2181 C GLN B 153 6656 8656 9502 -377 329 1860 C \nATOM 2182 O GLN B 153 -35.916 3.338 -13.340 1.00 63.95 O \nANISOU 2182 O GLN B 153 6465 8431 9401 -372 378 1787 O \nATOM 2183 CB GLN B 153 -33.100 2.640 -12.296 1.00 61.82 C \nANISOU 2183 CB GLN B 153 6309 8244 8934 -421 387 1718 C \nATOM 2184 CG GLN B 153 -33.596 1.230 -12.618 1.00 63.95 C \nANISOU 2184 CG GLN B 153 6602 8584 9111 -392 386 1689 C \nATOM 2185 CD GLN B 153 -32.743 0.120 -12.005 1.00 64.10 C \nANISOU 2185 CD GLN B 153 6685 8663 9009 -401 403 1612 C \nATOM 2186 OE1 GLN B 153 -32.730 -0.081 -10.784 1.00 65.31 O \nANISOU 2186 OE1 GLN B 153 6874 8782 9160 -421 468 1508 O \nATOM 2187 NE2 GLN B 153 -32.035 -0.615 -12.861 1.00 60.27 N \nANISOU 2187 NE2 GLN B 153 6214 8266 8419 -387 344 1661 N \nATOM 2188 OXT GLN B 153 -34.884 3.025 -15.173 1.00 67.72 O \nANISOU 2188 OXT GLN B 153 6947 9021 9762 -357 272 1948 O \nTER 2189 GLN B 153 \nHETATM 2190 N CYS A 201 -28.343 14.339 -20.589 1.00111.77 N \nANISOU 2190 N CYS A 201 10051 20346 12072 3791 -1137 4211 N \nHETATM 2191 CA CYS A 201 -28.478 15.007 -21.877 1.00100.61 C \nANISOU 2191 CA CYS A 201 8754 17607 11865 2449 -1681 3298 C \nHETATM 2192 C CYS A 201 -27.158 15.016 -22.651 1.00 93.61 C \nANISOU 2192 C CYS A 201 8011 16217 11338 2006 -2317 2684 C \nHETATM 2193 O CYS A 201 -27.135 15.312 -23.850 1.00 82.40 O \nANISOU 2193 O CYS A 201 6757 13530 11022 870 -2669 2151 O \nHETATM 2194 CB CYS A 201 -29.008 16.436 -21.696 1.00 99.23 C \nANISOU 2194 CB CYS A 201 8326 17861 11517 2318 -2262 2030 C \nHETATM 2195 SG CYS A 201 -30.795 16.541 -21.384 1.00 96.56 S \nANISOU 2195 SG CYS A 201 7894 17434 11363 2236 -1587 2604 S \nHETATM 2196 ZN ZN A 202 -16.050 0.887 -13.273 1.00 31.00 ZN \nHETATM 2197 CU CU A 203 -17.748 4.167 -7.871 1.00 36.75 CU \nHETATM 2198 ZN ZN B 201 -40.602 31.712 -12.945 1.00 58.71 ZN \nHETATM 2199 CU CU B 202 -38.652 28.613 -7.523 1.00 60.79 CU \nHETATM 2200 O HOH A 301 -7.882 -8.976 -12.453 1.00 22.69 O \nHETATM 2201 O HOH A 302 -13.274 8.884 6.068 1.00 29.79 O \nHETATM 2202 O HOH A 303 -10.032 -3.818 -18.029 1.00 38.98 O \nHETATM 2203 O HOH A 304 -6.323 13.785 -6.023 1.00 24.53 O \nHETATM 2204 O HOH A 305 -27.910 11.291 -21.908 1.00 49.63 O \nHETATM 2205 O HOH A 306 -11.593 21.008 1.460 1.00 39.62 O \nHETATM 2206 O HOH A 307 -23.408 25.154 -19.116 1.00 37.12 O \nHETATM 2207 O HOH A 308 -19.967 -1.532 -11.409 1.00 33.44 O \nHETATM 2208 O HOH A 309 -24.284 17.404 -7.122 1.00 34.93 O \nHETATM 2209 O HOH A 310 -18.081 -4.338 -15.649 1.00 47.74 O \nHETATM 2210 O HOH A 311 -12.249 12.573 8.730 1.00 37.71 O \nHETATM 2211 O HOH A 312 -8.130 8.825 -21.315 1.00 41.22 O \nHETATM 2212 O HOH A 313 -2.168 9.259 8.331 1.00 41.69 O \nHETATM 2213 O HOH A 314 -7.623 9.012 -11.231 1.00 32.22 O \nHETATM 2214 O HOH A 315 -11.579 21.267 -21.139 1.00 26.78 O \nHETATM 2215 O HOH A 316 -11.869 7.238 3.852 1.00 30.46 O \nHETATM 2216 O HOH A 317 -18.375 2.192 -21.438 1.00 31.83 O \nHETATM 2217 O HOH A 318 -11.532 3.325 -12.670 1.00 23.49 O \nHETATM 2218 O HOH B 301 -41.867 18.250 -23.426 1.00 40.58 O \nHETATM 2219 O HOH B 302 -45.177 29.017 -11.703 1.00 36.55 O \nHETATM 2220 O HOH B 303 -37.389 0.823 -13.270 1.00 39.03 O \nHETATM 2221 O HOH B 304 -42.146 8.072 -4.938 1.00 34.36 O \nHETATM 2222 O HOH B 305 -31.127 12.799 5.397 1.00 37.66 O \nHETATM 2223 O HOH B 306 -33.108 26.899 1.030 1.00 43.82 O \nCONECT 322 2197 \nCONECT 342 2197 \nCONECT 412 1065 \nCONECT 448 2196 \nCONECT 518 2196 \nCONECT 589 2196 \nCONECT 611 2196 \nCONECT 876 2197 \nCONECT 1065 412 \nCONECT 1430 2199 \nCONECT 1447 2199 \nCONECT 1509 2142 \nCONECT 1545 2198 \nCONECT 1611 2198 \nCONECT 1682 2198 \nCONECT 1703 2198 \nCONECT 1895 2195 \nCONECT 1962 2199 \nCONECT 2142 1509 \nCONECT 2195 1895 \nCONECT 2196 448 518 589 611 \nCONECT 2197 322 342 876 \nCONECT 2198 1545 1611 1682 1703 \nCONECT 2199 1430 1447 1962 \nMASTER 650 0 5 4 23 0 7 6 2204 2 24 24 \nEND \n"
# NOT RUN { +id = c('4HHB', '4FF9') +# }# NOT RUN { +getPDBFromRCSBPDB(id) +# }
+getPPI(x, y, type = 'combine') +getPPI(x, y, type = 'tensorprod') +getPPI(x, y, type = 'entrywise') +getPPI(x, y, type = c('combine', 'tensorprod')) +getPPI(x, y, type = c('combine', 'entrywise')) +getPPI(x, y, type = c('entrywise', 'tensorprod')) +getPPI(x, y, type = c('combine', 'entrywise', 'tensorprod')) + +# }x = matrix(1:10, ncol = 2) +# NOT RUN { +x = matrix(1:10, ncol = 2) y = matrix(5:14, ncol = 2) -getPPI(x, y, type = 'combine')#> [,1] [,2] [,3] [,4] -#> [1,] 1 6 5 10 -#> [2,] 2 7 6 11 -#> [3,] 3 8 7 12 -#> [4,] 4 9 8 13 -#> [5,] 5 10 9 14getPPI(x, y, type = 'tensorprod')#> [,1] [,2] [,3] [,4] -#> [1,] 5 30 10 60 -#> [2,] 12 42 22 77 -#> [3,] 21 56 36 96 -#> [4,] 32 72 52 117 -#> [5,] 45 90 70 140getPPI(x, y, type = 'entrywise')#> [,1] [,2] [,3] [,4] -#> [1,] 5 60 6 16 -#> [2,] 12 77 8 18 -#> [3,] 21 96 10 20 -#> [4,] 32 117 12 22 -#> [5,] 45 140 14 24#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] -#> [1,] 1 6 5 10 5 30 10 60 -#> [2,] 2 7 6 11 12 42 22 77 -#> [3,] 3 8 7 12 21 56 36 96 -#> [4,] 4 9 8 13 32 72 52 117 -#> [5,] 5 10 9 14 45 90 70 140#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] -#> [1,] 1 6 5 10 5 60 6 16 -#> [2,] 2 7 6 11 12 77 8 18 -#> [3,] 3 8 7 12 21 96 10 20 -#> [4,] 4 9 8 13 32 117 12 22 -#> [5,] 5 10 9 14 45 140 14 24#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] -#> [1,] 5 30 10 60 5 60 6 16 -#> [2,] 12 42 22 77 12 77 8 18 -#> [3,] 21 56 36 96 21 96 10 20 -#> [4,] 32 72 52 117 32 117 12 22 -#> [5,] 45 90 70 140 45 140 14 24#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] [,11] [,12] -#> [1,] 1 6 5 10 5 30 10 60 5 60 6 16 -#> [2,] 2 7 6 11 12 42 22 77 12 77 8 18 -#> [3,] 3 8 7 12 21 56 36 96 21 96 10 20 -#> [4,] 4 9 8 13 32 72 52 117 32 117 12 22 -#> [5,] 5 10 9 14 45 90 70 140 45 140 14 24-
+getProt(id, from = 'uniprot', type = 'aaseq')#> [[1]] -#> [[1]]$`sp|P00750|TPA_HUMAN` -#> [1] "MDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP" -#> -#> -#> [[2]] -#> [[2]]$`sp|P00751|CFAB_HUMAN` -#> [1] "MGSNLSPQLCLMPFILGLLSGGVTTTPWSLARPQGSCSLEGVEIKGGSFRLLQEGQALEYVCPSGFYPYPVQTRTCRSTGSWSTLKTQDQKTVRKAECRAIHCPRPHDFENGEYWPRSPYYNVSDEISFHCYDGYTLRGSANRTCQVNGRWSGQTAICDNGAGYCSNPGIPIGTRKVGSQYRLEDSVTYHCSRGLTLRGSQRRTCQEGGSWSGTEPSCQDSFMYDTPQEVAEAFLSSLTETIEGVDAEDGHGPGEQQKRKIVLDPSGSMNIYLVLDGSDSIGASNFTGAKKCLVNLIEKVASYGVKPRYGLVTYATYPKIWVKVSEADSSNADWVTKQLNEINYEDHKLKSGTNTKKALQAVYSMMSWPDDVPPEGWNRTRHVIILMTDGLHNMGGDPITVIDEIRDLLYIGKDRKNPREDYLDVYVFGVGPLVNQVNINALASKKDNEQHVFKVKDMENLEDVFYQMIDESQSLSLCGMVWEHRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKNQKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL" -#> -#> -#> [[3]] -#> [[3]]$`sp|P00752|KLK_PIG` -#> [1] "APPIQSRIIGGRECEKNSHPWQVAIYHYSSFQCGGVLVNPKWVLTAAHCKNDNYEVWLGRHNLFENENTAQFFGVTADFPHPGFNLSLLKXHTKADGKDYSHDLMLLRLQSPAKITDAVKVLELPTQEPELGSTCEASGWGSIEPGPDBFEFPDEIQCVQLTLLQNTFCABAHPBKVTESMLCAGYLPGGKDTCMGDSGGPLICNGMWQGITSWGHTPCGSANKPSIYTKLIFYLDWINDTITENP" -#> -#>
# NOT RUN { +id = c('P00750', 'P00751', 'P00752') +# }# NOT RUN { +getProt(id, from = 'uniprot', type = 'aaseq') +# }
+getSeqFromKEGG(id)#> [[1]] -#> [[1]]$`hsa:10161` -#> [1] "MVSVNSSHCFYNDSFKYTLYGCMFSMVFVLGLISNCVAIYIFICVLKVRNETTTYMINLAMSDLLFVFTLPFRIFYFTTRNWPFGDLLCKISVMLFYTNMYGSILFLTCISVDRFLAIVYPFKSKTLRTKRNAKIVCTGVWLTVIGGSAPAVFVQSTHSQGNNASEACFENFPEATWKTYLSRIVIFIEIVGFFIPLILNVTCSSMVLKTLTKPVTLSRSKINKTKVLKMIFVHLIIFCFCFVPYNINLILYSLVRTQTFVNCSVVAAVRTMYPITLCIAVSNCCFDPIVYYFTSDTIQNSIKMKNWSVRRSDFRFSEVHGAENFIQHNLQTLKSKIFDNESAA" -#> -#> -#> [[2]] -#> [[2]]$`hsa:10162` -#> [1] "MASSAEGDEGTVVALAGVLQSGFQELSLNKLATSLGASEQALRLIISIFLGYPFALFYRHYLFYKETYLIHLFHTFTGLSIAYFNFGNQLYHSLLCIVLQFLILRLMGRTITAVLTTFCFQMAYLLAGYYYTATGNYDIKWTMPHCVLTLKLIGLAVDYFDGGKDQNSLSSEQQKYAIRGVPSLLEVAGFSYFYGAFLVGPQFSMNHYMKLVQGELIDIPGKIPNSIIPALKRLSLGLFYLVGYTLLSPHITEDYLLTEDYDNHPFWFRCMYMLIWGKFVLYKYVTCWLVTEGVCILTGLGFNGFEEKGKAKWDACANMKVWLFETNPRFTGTIASFNINTNAWVARYIFKRLKFLGNKELSQGLSLLFLALWHGLHSGYLVCFQMEFLIVIVERQAARLIQESPTLSKLAAITVLQPFYYLVQQTIHWLFMGYSMTAFCLFTWDKWLKVYKSIYFLGHIFFLSLLFILPYIHKAMVPRKEKLKKME" -#> -#>
# NOT RUN { +id = c('hsa:10161', 'hsa:10162') +# }# NOT RUN { +getSeqFromKEGG(id) +# }
+getSeqFromRCSBPDB(id)#> [[1]] -#> [[1]]$`4HHB:A|PDBID|CHAIN|SEQUENCE` -#> [1] "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR" -#> -#> -#> [[2]] -#> [[2]]$`4FF9:A|PDBID|CHAIN|SEQUENCE` -#> [1] "ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ" -#> -#>
# NOT RUN { +id = c('4HHB', '4FF9') +# }# NOT RUN { +getSeqFromRCSBPDB(id) +# }
+getSeqFromUniProt(id)#> [[1]] -#> [[1]]$`sp|P00750|TPA_HUMAN` -#> [1] "MDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP" -#> -#> -#> [[2]] -#> [[2]]$`sp|P00751|CFAB_HUMAN` -#> [1] "MGSNLSPQLCLMPFILGLLSGGVTTTPWSLARPQGSCSLEGVEIKGGSFRLLQEGQALEYVCPSGFYPYPVQTRTCRSTGSWSTLKTQDQKTVRKAECRAIHCPRPHDFENGEYWPRSPYYNVSDEISFHCYDGYTLRGSANRTCQVNGRWSGQTAICDNGAGYCSNPGIPIGTRKVGSQYRLEDSVTYHCSRGLTLRGSQRRTCQEGGSWSGTEPSCQDSFMYDTPQEVAEAFLSSLTETIEGVDAEDGHGPGEQQKRKIVLDPSGSMNIYLVLDGSDSIGASNFTGAKKCLVNLIEKVASYGVKPRYGLVTYATYPKIWVKVSEADSSNADWVTKQLNEINYEDHKLKSGTNTKKALQAVYSMMSWPDDVPPEGWNRTRHVIILMTDGLHNMGGDPITVIDEIRDLLYIGKDRKNPREDYLDVYVFGVGPLVNQVNINALASKKDNEQHVFKVKDMENLEDVFYQMIDESQSLSLCGMVWEHRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKNQKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL" -#> -#> -#> [[3]] -#> [[3]]$`sp|P00752|KLK_PIG` -#> [1] "APPIQSRIIGGRECEKNSHPWQVAIYHYSSFQCGGVLVNPKWVLTAAHCKNDNYEVWLGRHNLFENENTAQFFGVTADFPHPGFNLSLLKXHTKADGKDYSHDLMLLRLQSPAKITDAVKVLELPTQEPELGSTCEASGWGSIEPGPDBFEFPDEIQCVQLTLLQNTFCABAHPBKVTESMLCAGYLPGGKDTCMGDSGGPLICNGMWQGITSWGHTPCGSANKPSIYTKLIFYLDWINDTITENP" -#> -#>
# NOT RUN { +id = c('P00750', 'P00751', 'P00752') +# }# NOT RUN { +getSeqFromUniProt(id) +# }
+id = 'CHEMBL1430' # PenicillaminegetSmiFromChEMBL(id)#> [1] "CC(C)(S)[C@@H](N)C(=O)O"
# NOT RUN { +id = 'CHEMBL1430' # Penicillamine +# }# NOT RUN { +getSmiFromChEMBL(id) +# }
+id = 'DB00859' # PenicillaminegetSmiFromDrugBank(id)#> [1] "CC(C)(C(C(=O)O)(N)[H])S"
# NOT RUN { +id = 'DB00859' # Penicillamine +# }# NOT RUN { +getSmiFromDrugBank(id) +# }
+id = 'D00496' # PenicillaminegetSmiFromKEGG(id)#> [1] "C(C(C(S)(C)C)N)(O)=O"
# NOT RUN { +id = 'D00496' # Penicillamine +# }# NOT RUN { +getSmiFromKEGG(id) +# }
+getSmiFromPubChem(id)#> [1] "SC(C(N)C(=O)O)(C)C" -#> [2] "[K+].S1C2(N(C(C1(C)C)C([O-])=O)C(=O)C2NC(=O)COC3=CC=CC=C3)[H]"
# NOT RUN { +id = c('7847562', '7847563') # Penicillamine +# }# NOT RUN { +getSmiFromPubChem(id) +# }
+#> $`sp|P00750|TPA_HUMAN` -#> [1] "MDAMKRGLCCVLLLCGAVFVSPSQEIHARFRRGARSYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGTWSTAESGAECTNWNSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP" -#>
# NOT RUN { +P00750 = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi')) +P00750 +# }
+ system.file('compseq/DB00860.sdf', package = 'Rcpi')) +# }# NOT RUN { +mol = readMolFromSDF(sdf) +mols = readMolFromSDF(sdfs) +# }sdf = system.file('compseq/DB00859.sdf', package = 'Rcpi') +# NOT RUN { +sdf = system.file('compseq/DB00859.sdf', package = 'Rcpi') sdfs = c(system.file('compseq/DB00859.sdf', package = 'Rcpi'), - system.file('compseq/DB00860.sdf', package = 'Rcpi'))mol = readMolFromSDF(sdf) -mols = readMolFromSDF(sdfs)
+mol1 = readMolFromSmi(smi, type = 'mol') -mol2 = readMolFromSmi(smi, type = 'text')
# NOT RUN { +smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') +# }# NOT RUN { +mol1 = readMolFromSmi(smi, type = 'mol') +mol2 = readMolFromSmi(smi, type = 'text') +# }
+#> $chain_A -#> [1] "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR" -#> -#> $chain_B -#> [1] "VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH" -#> -#> $chain_C -#> [1] "VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR" -#> -#> $chain_D -#> [1] "VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH" -#>
# NOT RUN { +Seq4HHB = readPDB(system.file('protseq/4HHB.pdb', package = 'Rcpi')) +Seq4HHB +# }
+# Database composed by searching 'tyrphostin' in PubChem and filtered by Lipinski's Rule of Five +# }# NOT RUN { +searchDrug(mol, moldb, cores = 4, method = 'fp', fptype = 'maccs', fpsim = 'hamming') +searchDrug(mol, moldb, cores = 4, method = 'fp', fptype = 'fp2', fpsim = 'tanimoto') +searchDrug(mol, moldb, cores = 4, method = 'mcs', mcssim = 'tanimoto') +# }mol = system.file('compseq/DB00530.sdf', package = 'Rcpi') +# NOT RUN { +mol = system.file('compseq/DB00530.sdf', package = 'Rcpi') # DrugBank ID DB00530: Erlotinib moldb = system.file('compseq/tyrphostin.sdf', package = 'Rcpi') -# Database composed by searching 'tyrphostin' in PubChem and filtered by Lipinski's Rule of FivesearchDrug(mol, moldb, cores = 4, method = 'fp', fptype = 'maccs', fpsim = 'hamming')#> 66 9 14 13 73 2 12 26 -#> 0.3313253 0.3253012 0.3253012 0.3192771 0.3192771 0.3072289 0.3012048 0.2951807 -#> 67 5 8 15 32 78 103 25 -#> 0.2951807 0.2891566 0.2891566 0.2891566 0.2891566 0.2891566 0.2891566 0.2831325 -#> 72 51 68 88 105 27 85 86 -#> 0.2831325 0.2771084 0.2771084 0.2771084 0.2771084 0.2710843 0.2710843 0.2710843 -#> 104 34 50 65 70 81 6 17 -#> 0.2710843 0.2650602 0.2650602 0.2650602 0.2650602 0.2650602 0.2590361 0.2590361 -#> 52 55 64 75 21 30 31 40 -#> 0.2530120 0.2530120 0.2530120 0.2530120 0.2469880 0.2469880 0.2469880 0.2469880 -#> 41 48 59 60 69 89 91 93 -#> 0.2469880 0.2469880 0.2469880 0.2469880 0.2469880 0.2469880 0.2469880 0.2469880 -#> 19 33 42 61 62 87 97 11 -#> 0.2409639 0.2409639 0.2409639 0.2409639 0.2409639 0.2409639 0.2409639 0.2349398 -#> 20 22 46 63 74 84 96 98 -#> 0.2349398 0.2349398 0.2349398 0.2349398 0.2349398 0.2349398 0.2349398 0.2349398 -#> 99 4 7 10 23 29 37 43 -#> 0.2349398 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 -#> 44 47 49 53 54 57 58 71 -#> 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 0.2289157 -#> 76 77 79 82 1 3 28 56 -#> 0.2289157 0.2289157 0.2289157 0.2289157 0.2228916 0.2228916 0.2228916 0.2228916 -#> 90 95 24 36 45 35 38 80 -#> 0.2228916 0.2228916 0.2168675 0.2168675 0.2168675 0.2108434 0.2108434 0.2108434 -#> 39 102 94 16 18 83 101 92 -#> 0.2048193 0.2048193 0.1927711 0.1686747 0.1686747 0.1686747 0.1385542 0.1204819 -#> 100 -#> 0.1204819searchDrug(mol, moldb, cores = 4, method = 'fp', fptype = 'fp2', fpsim = 'tanimoto')#> Error in loadNamespace(name): there is no package called ‘ChemmineOB’searchDrug(mol, moldb, cores = 4, method = 'mcs', mcssim = 'tanimoto')#> 92 100 23 39 94 64 60 59 -#> 0.7000000 0.7000000 0.4000000 0.4000000 0.4000000 0.3783784 0.3636364 0.3529412 -#> 45 37 42 10 35 44 47 71 -#> 0.3513514 0.3421053 0.3421053 0.3333333 0.3333333 0.3333333 0.3333333 0.3333333 -#> 76 77 83 101 38 58 73 4 -#> 0.3333333 0.3333333 0.3255814 0.3243243 0.3170732 0.3055556 0.3055556 0.3000000 -#> 43 81 16 18 62 40 95 99 -#> 0.3000000 0.2941176 0.2894737 0.2894737 0.2777778 0.2666667 0.2647059 0.2647059 -#> 6 33 48 69 93 97 61 63 -#> 0.2571429 0.2571429 0.2571429 0.2571429 0.2571429 0.2571429 0.2500000 0.2500000 -#> 79 86 88 84 90 19 50 7 -#> 0.2500000 0.2500000 0.2500000 0.2352941 0.2352941 0.2325581 0.2307692 0.2250000 -#> 29 30 53 80 91 65 82 52 -#> 0.2250000 0.2250000 0.2250000 0.2250000 0.2250000 0.2222222 0.2222222 0.2195122 -#> 54 55 75 57 103 3 56 1 -#> 0.2195122 0.2195122 0.2195122 0.2162162 0.2162162 0.2142857 0.2142857 0.2127660 -#> 67 70 72 24 49 51 87 2 -#> 0.2121212 0.2121212 0.2105263 0.2093023 0.2093023 0.2093023 0.2058824 0.2051282 -#> 31 102 104 22 46 74 98 21 -#> 0.2051282 0.2051282 0.2051282 0.2045455 0.2045455 0.2045455 0.2045455 0.2000000 -#> 41 36 68 105 78 85 11 20 -#> 0.2000000 0.1956522 0.1951220 0.1951220 0.1944444 0.1944444 0.1914894 0.1914894 -#> 26 96 9 14 89 5 8 15 -#> 0.1914894 0.1914894 0.1904762 0.1904762 0.1904762 0.1891892 0.1891892 0.1891892 -#> 32 66 27 34 25 17 12 28 -#> 0.1891892 0.1891892 0.1851852 0.1794872 0.1764706 0.1750000 0.1666667 0.1666667 -#> 13 -#> 0.1333333
+x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] -segProt(x, aa = 'R', k = 5)#> $`6` -#> [1] "MDAMKRGLCCV" -#> -#> $`29` -#> [1] "QEIHARFRRGA" -#> -#> $`31` -#> [1] "IHARFRRGARS" -#> -#> $`32` -#> [1] "HARFRRGARSY" -#> -#> $`35` -#> [1] "FRRGARSYQVI" -#> -#> $`42` -#> [1] "YQVICRDEKTQ" -#> -#> $`58` -#> [1] "HQSWLRPVLRS" -#> -#> $`62` -#> [1] "LRPVLRSNRVE" -#> -#> $`65` -#> [1] "VLRSNRVEYCW" -#> -#> $`75` -#> [1] "WCNSGRAQCHS" -#> -#> $`90` -#> [1] "SCSEPRCFNGG" -#> -#> $`124` -#> [1] "CEIDTRATCYE" -#> -#> $`136` -#> [1] "QGISYRGTWST" -#> -#> $`164` -#> [1] "KPYSGRRPDAI" -#> -#> $`165` -#> [1] "PYSGRRPDAIR" -#> -#> $`170` -#> [1] "RPDAIRLGLGN" -#> -#> $`180` -#> [1] "NHNYCRNPDRD" -#> -#> $`184` -#> [1] "CRNPDRDSKPW" -#> -#> $`224` -#> [1] "NGSAYRGTHSL" -#> -#> $`268` -#> [1] "KHNYCRNPDGD" -#> -#> $`284` -#> [1] "HVLKNRRLTWE" -#> -#> $`285` -#> [1] "VLKNRRLTWEY" -#> -#> $`302` -#> [1] "STCGLRQYSQP" -#> -#> $`310` -#> [1] "SQPQFRIKGGL" -#> -#> $`333` -#> [1] "IFAKHRRSPGE" -#> -#> $`334` -#> [1] "FAKHRRSPGER" -#> -#> $`339` -#> [1] "RSPGERFLCGG" -#> -#> $`362` -#> [1] "HCFQERFPPHH" -#> -#> $`374` -#> [1] "TVILGRTYRVV" -#> -#> $`377` -#> [1] "LGRTYRVVPGE" -#> -#> $`418` -#> [1] "KSDSSRCAQES" -#> -#> $`427` -#> [1] "ESSVVRTVCLP" -#> -#> $`462` -#> [1] "PFYSERLKEAH" -#> -#> $`469` -#> [1] "KEAHVRLYPSS" -#> -#> $`475` -#> [1] "LYPSSRCTSQH" -#> -#> $`484` -#> [1] "QHLLNRTVTDN" -#> -#> $`497` -#> [1] "CAGDTRSGGPQ" -#> -#> $`524` -#> [1] "CLNDGRMTLVG" -#> -#> $`557` -#> [1] "YLDWIRDNMRP" -#>-
# NOT RUN { +x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]] +segProt(x, aa = 'R', k = 5) + +# }
