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toppar_drude_d_aminoacids_2020b.str
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toppar_drude_d_aminoacids_2020b.str
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* DRUDE topologies for D-amino acids
* based on 2019e revision, jal 3/8/2019
*
ioformat extended
!This file requires the master file to be streamed in first
read rtf card append
* Topology for drude water, ions and proteins
*
41
DECL -CA
DECL -C
DECL -O
DECL +N
DECL +HN
DECL +CA
DEFA FIRS NONE LAST NONE
AUTOGENERATE ANGLES DIHEDRALS DRUDE PATCH !note use of DRUDE and PATCH
RESI ALDD 0.000 ! Alanine dipeptide
!
! HY1 OY O HT1
! \ || HN HA || HNT /
! \ || | | || | /
! HY2--CAY--CY---N---CA--C----NT---CAT--HT2
! / | \
! / HB1--CB--HB3 \
! HY3 | HT3
! HB2
!
GROUP
ATOM CAY CD33C -0.102 ALPHA -1.894 THOLE 2.122
ATOM HY1 HDA3A 0.048
ATOM HY2 HDA3A 0.048
ATOM HY3 HDA3A 0.048
ATOM CY CD2O1A 0.496 ALPHA -0.619 THOLE 0.295
ATOM OY OD2C1A 0.000 ALPHA -0.579 THOLE 0.310
ATOM LPY1 LPDO1 -0.311
ATOM LPY2 LPDO1 -0.227
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.250
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.078
ATOM HA HDA1A -0.017
ATOM CB CD33A -0.099 ALPHA -1.804 THOLE 2.080
ATOM HB1 HDA3A 0.033
ATOM HB2 HDA3A 0.033
ATOM HB3 HDA3A 0.033
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.295
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.310
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
ATOM NT ND2A2 -0.406 ALPHA -1.858 THOLE 0.250
ATOM HNT HDP1A 0.296
ATOM CAT CD33C -0.055 ALPHA -1.639 THOLE 2.122
ATOM HTC1 HDA3A 0.055
ATOM HTC2 HDA3A 0.055
ATOM HTC3 HDA3A 0.055
BOND CAY CY CY N N CA
BOND CA C C NT NT CAT
BOND CY OY C O
BOND N HN NT HNT
BOND CA HA CA CB CB HB1 CB HB2 CB HB3
BOND CAY HY1 CAY HY2 CAY HY3
BOND CAT HTC1 CAT HTC2 CAT HTC3
BOND OY LPY1 OY LPY2
BOND O LPOA O LPOB
IMPR CY CAY N OY N CY CA HN
IMPR C CA NT O NT C CAT HNT
!2D correction surface
CMAP CY N CA C N CA C NT
LONEPAIR relative LPY1 OY CY CAY distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPY2 OY CY CAY distance 0.30 angle 91.0 dihe 180.0
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY OY CY LPY1 LPY2 A11 0.82322 A22 1.14332
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
IC CY N CA C 0.00 0.00 -86.00 0.00 0.00 !phi C7eq=-86,C7ax=76
IC N CA C NT 0.00 0.00 79.00 0.00 0.00 !psi C7eq= 79,C7ax=-55
IC CAY CY N CA 0.00 0.00 180.00 0.00 0.00 !omega left
IC CA C NT CAT 0.00 0.00 180.00 0.00 0.00 !omega right
IC N CAY *CY OY 0.00 0.00 144.00 0.00 0.00
IC CA CY *N HN 0.00 0.00 180.00 0.00 0.00
IC NT CA *C O 0.00 0.00 120.00 0.00 0.00
IC CAT C *NT HNT 0.00 0.00 180.00 0.00 0.00
IC C N *CA CB 0.00 0.00 -120.00 0.00 0.00 !define L sugar
IC C N *CA HA 0.00 0.00 120.00 0.00 0.00 !
IC N CA CB HB1 0.00 0.00 180.00 0.00 0.00
IC HB1 CA *CB HB2 0.00 0.00 120.00 0.00 0.00
IC HB1 CA *CB HB3 0.00 0.00 -120.00 0.00 0.00
IC N CY CAY HY1 0.00 0.00 180.00 0.00 0.00
IC HY1 CY *CAY HY2 0.00 0.00 120.00 0.00 0.00
IC HY1 CY *CAY HY3 0.00 0.00 -120.00 0.00 0.00
IC C NT CAT HTC1 0.00 0.00 180.00 0.00 0.00
IC HTC1 NT *CAT HTC2 0.00 0.00 120.00 0.00 0.00
IC HTC1 NT *CAT HTC3 0.00 0.00 -120.00 0.00 0.00
patch first none last none
RESI DALA 0.000 ! alanine
!
! |
! HN-N
! | HB1
! | /
! HA-CA--CB-HB2
! | \
! | HB3
! O=C
! |
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD33A -0.099 ALPHA -1.804 THOLE 2.080
ATOM HB1 HDA3A 0.033
ATOM HB2 HDA3A 0.033
ATOM HB3 HDA3A 0.033
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2 CB HB3
BOND O LPOA O LPOB
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
DONOR HN N
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996
IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390 !phi, -60. for a-helix
IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558 !psi, -45. for a-helix
IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297
IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613
IC N C *CA CB 1.4592 114.4400 -123.2300 111.0900 1.5461 ! D-aa
IC N C *CA HA 1.4592 114.4400 120.4500 106.3900 1.0840 ! D-aa
IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109
IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119
IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114
RESI DARG 1.000 ! arginine
!
! | HH11
! HN-N |
! | HB1 HG1 HD1 HE NH1-HH12
! | | | | | //(+)
! HA-CA--CB--CG--CD--NE--CZ
! | | | | \
! | HB2 HG2 HD2 NH2-HH22
! O=C |
! | HH21
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP !
ATOM CB CD32A -0.066 ALPHA -1.495 THOLE 0.947 ! CB arg ALPHA -1.804 THOLE 2.080
ATOM HB1 HDA2A 0.033
ATOM HB2 HDA2A 0.033
GROUP
ATOM CG CD32A -0.156 ALPHA -1.288 THOLE 0.928 ! CG arg ALPHA -1.660 THOLE 1.3
ATOM HG1 HDA2A 0.078
ATOM HG2 HDA2A 0.078
GROUP
ATOM CD CD32A 0.241 ALPHA -1.700 THOLE 0.570 ! ALPHA -1.788 THOLE 0.342
ATOM HD1 HDA2A 0.068
ATOM HD2 HDA2A 0.068
ATOM NE ND2P1A -0.730 ALPHA -1.320 THOLE 0.630 ! ALPHA -1.550 THOLE 1.538
ATOM HE HDP1B 0.404
ATOM CZ CD2N1A 1.067 ALPHA -1.418 THOLE 0.849 ! ALPHA -1.096 THOLE 0.262
ATOM NH1 ND2P1A -0.809 ALPHA -1.023 THOLE 0.886 ! ALPHA -1.403 THOLE 1.538
ATOM HH11 HDP1B 0.375
ATOM HH12 HDP1B 0.375
ATOM NH2 ND2P1A -0.809 ALPHA -1.023 THOLE 0.886 ! ALPHA -1.403 THOLE 1.538
ATOM HH21 HDP1B 0.375
ATOM HH22 HDP1B 0.375
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG HG1 CG HG2
BOND CG CD CD HD1 CD HD2
BOND CD NE NE HE NE CZ
BOND CZ NH1 NH1 HH11 NH1 HH12
BOND CZ NH2 NH2 HH21 NH2 HH22
BOND O LPOA O LPOB
IMPR CZ NH1 NH2 NE
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
DONOR HN N
DONOR HE NE
DONOR HH11 NH1
DONOR HH12 NH1
DONOR HH21 NH2
DONOR HH22 NH2
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3496 122.4500 180.0000 116.6700 0.9973
IC -C N CA C 1.3496 122.4500 180.0000 109.8600 1.5227
IC N CA C +N 1.4544 109.8600 180.0000 117.1200 1.3511
IC +N CA *C O 1.3511 117.1200 180.0000 121.4000 1.2271
IC CA C +N +CA 1.5227 117.1200 180.0000 124.6700 1.4565
IC N C *CA CB 1.4544 109.8600 -123.6400 112.2600 1.5552 ! D-aa
IC N C *CA HA 1.4544 109.8600 117.9300 106.6100 1.0836 ! D-aa
IC N CA CB CG 1.4544 110.7000 180.0000 115.9500 1.5475
IC CG CA *CB HB1 1.5475 115.9500 120.0500 106.4000 1.1163
IC CG CA *CB HB2 1.5475 115.9500 -125.8100 109.5500 1.1124
IC CA CB CG CD 1.5552 115.9500 180.0000 114.0100 1.5384
IC CD CB *CG HG1 1.5384 114.0100 125.2000 108.5500 1.1121
IC CD CB *CG HG2 1.5384 114.0100 -120.3000 108.9600 1.1143
IC CB CG CD NE 1.5475 114.0100 180.0000 107.0900 1.5034
IC NE CG *CD HD1 1.5034 107.0900 120.6900 109.4100 1.1143
IC NE CG *CD HD2 1.5034 107.0900 -119.0400 111.5200 1.1150
IC CG CD NE CZ 1.5384 107.0900 180.0000 123.0500 1.3401
IC CZ CD *NE HE 1.3401 123.0500 180.0000 113.1400 1.0065
IC CD NE CZ NH1 1.5034 123.0500 180.0000 118.0600 1.3311
IC NE CZ NH1 HH11 1.3401 118.0600 -178.2800 120.6100 0.9903
IC HH11 CZ *NH1 HH12 0.9903 120.6100 171.1900 116.2900 1.0023
IC NH1 NE *CZ NH2 1.3311 118.0600 178.6400 122.1400 1.3292
IC NE CZ NH2 HH21 1.3401 122.1400 -174.1400 119.9100 0.9899
IC HH21 CZ *NH2 HH22 0.9899 119.9100 166.1600 116.8800 0.9914
RESI DASN 0.000 ! asparagine
!
! |
! HN-N
! | HB1 OD1 HD21 (cis to OD1)
! | | || /
! HA-CA--CB--CG--ND2
! | | \
! | HB2 HD22 (trans to OD1)
! O=C
! |
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD32C -0.302 ALPHA -0.948 THOLE 0.338 ! CB asn ALPHA -1.417 THOLE 1.130
ATOM HB1 HDA2A 0.082
ATOM HB2 HDA2A 0.082
ATOM CG CD2O1A 0.906 ALPHA -1.583 THOLE 1.095
ATOM OD1 OD2C1A 0.035 ALPHA -0.885 THOLE 1.227
ATOM ND2 ND2A1 -0.782 ALPHA -1.717 THOLE 1.132
ATOM HD21 HDP1A 0.303
ATOM HD22 HDP1A 0.351
ATOM LPDA LPD -0.411
ATOM LPDB LPD -0.264
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG OD1
BOND CG ND2 ND2 HD21 ND2 HD22
BOND O LPOA O LPOB
BOND OD1 LPDA OD1 LPDB
IMPR CG CB ND2 OD1 ND2 HD21 HD22 CG
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR relative LPDA OD1 CG CB distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPDB OD1 CG CB distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY OD1 CG LPDA LPDB A11 0.88 A22 1.32
DONOR HN N
DONOR HD21 ND2
DONOR HD22 ND2
ACCEPTOR OD1 CG
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3480 124.0500 180.0000 114.4900 0.9992
IC -C N CA C 1.3480 124.0500 180.0000 105.2300 1.5245
IC N CA C +N 1.4510 105.2300 180.0000 117.3800 1.3467
IC +N CA *C O 1.3467 117.3800 180.0000 120.3200 1.2282
IC CA C +N +CA 1.5245 117.3800 180.0000 124.8800 1.4528
IC N C *CA CB 1.4510 105.2300 -121.1800 113.0400 1.5627 ! D-aa
IC N C *CA HA 1.4510 105.2300 115.5200 107.6300 1.0848 ! D-aa
IC N CA CB CG 1.4510 110.9100 180.0000 114.3000 1.5319
IC CG CA *CB HB1 1.5319 114.3000 119.1700 107.8200 1.1120
IC CG CA *CB HB2 1.5319 114.3000 -123.7400 110.3400 1.1091
IC CA CB CG OD1 1.5627 114.3000 180.0000 122.5600 1.2323
IC OD1 CB *CG ND2 1.2323 122.5600 -179.1900 116.1500 1.3521
IC CB CG ND2 HD21 1.5319 116.1500 -179.2600 117.3500 0.9963
IC HD21 CG *ND2 HD22 0.9963 117.3500 178.0200 120.0500 0.9951
RESI DASP -1.000 ! aspartate
!
! |
! HN-N
! | HB1 OD1
! | | //
! HA-CA--CB--CG
! | | \
! | HB2 OD2(-)
! O=C
! |
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD32A -0.246 ALPHA -1.401 THOLE 0.880 ! CB asp ALPHA -2.528 THOLE 1.414
ATOM HB1 HDA2A 0.007
ATOM HB2 HDA2A 0.007
ATOM CG CD2O2A 0.758 ALPHA -1.016 THOLE 0.899
ATOM OD1 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399
ATOM OD2 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399
ATOM LP1A LPD -0.383
ATOM LP1B LPD -0.383
ATOM LP2A LPD -0.383
ATOM LP2B LPD -0.383
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG OD1 CG OD2
BOND O LPOA O LPOB
BOND OD1 LP1A OD1 LP1B
BOND OD2 LP2A OD2 LP2B
IMPR OD1 CB OD2 CG
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR relative LP1A OD1 CG CB distance 0.35 angle 110.0 dihe 0.0
LONEPAIR relative LP1B OD1 CG CB distance 0.35 angle 110.0 dihe 180.0
LONEPAIR relative LP2A OD2 CG CB distance 0.35 angle 110.0 dihe 0.0
LONEPAIR relative LP2B OD2 CG CB distance 0.35 angle 110.0 dihe 180.0
ANISOTROPY OD1 CG LP1A LP1B A11 0.7229 A22 1.265
ANISOTROPY OD2 CG LP2A LP2B A11 0.7229 A22 1.265
DONOR HN N
ACCEPTOR OD1 CG
ACCEPTOR OD2 CG
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966
IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315
IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478
IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330
IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484
IC N C *CA CB 1.4490 105.6300 -122.3300 114.1000 1.5619 ! D-aa
IC N C *CA HA 1.4490 105.6300 116.4000 106.7700 1.0841 ! D-aa
IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218
IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086
IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080
IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565
IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541
RESI DCYS 0.000 ! cystiene
!
! |
! HN-N
! | HB1
! | |
! HA-CA--CB--SG
! | | \
! | HB2 HG1
! O=C
! |
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD32A 0.106 ALPHA -1.638 THOLE 1.256 ! CB cys ALPHA -1.273 THOLE 0.716
ATOM HB1 HDA2A 0.013
ATOM HB2 HDA2A 0.013
ATOM SG SD31B 0.050 ALPHA -2.180 THOLE 1.612
ATOM HG1 HDP1A 0.148
ATOM LPGA LPD -0.165
ATOM LPGB LPD -0.165
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB SG SG HG1
BOND SG LPGA SG LPGB
BOND O LPOA O LPOB
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR relative LPGA SG CB HG1 distance 0.75 angle 95.0 dihe 100.0
LONEPAIR relative LPGB SG CB HG1 distance 0.75 angle 95.0 dihe 260.0
ANISOTROPY SG CB LPGA LPGB A11 0.8800 A22 1.3200
DONOR HN N
DONOR HG1 SG
ACCEPTOR SG
ACCEPTOR O C
!C22 IC table
IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982
IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202
IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498
IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306
IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548
IC N C *CA CB 1.4533 105.8900 -121.7900 111.9800 1.5584 ! D-aa
IC N C *CA HA 1.4533 105.8900 116.3400 107.7100 1.0837 ! D-aa
IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359
IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134
IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124
IC CA CB SG HG1 1.5584 113.8700 176.9600 97.1500 1.3341
RESI DGLN 0.000 ! glutamine
!
! |
! HN-N
! | HB1 HG1 OE1 HE21 (cis to OE1)
! | | | || /
! HA-CA--CB--CG--CD--NE2
! | | | \
! | HB2 HG2 HE22 (trans to OE1)
! O=C
! |
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD32A -0.066 ALPHA -1.042 THOLE 0.490 ! CB gln ALPHA -1.804 THOLE 2.080
ATOM HB1 HDA2A 0.033
ATOM HB2 HDA2A 0.033
GROUP
ATOM CG CD32C -0.302 ALPHA -1.583 THOLE 0.668 ! CG gln ALPHA -1.417 THOLE 1.130
ATOM HG1 HDA2A 0.082
ATOM HG2 HDA2A 0.082
ATOM CD CD2O1A 0.906 ALPHA -1.583 THOLE 1.095
ATOM OE1 OD2C1A 0.035 ALPHA -0.885 THOLE 1.227
ATOM NE2 ND2A1 -0.782 ALPHA -1.717 THOLE 1.132
ATOM HE21 HDP1A 0.303
ATOM HE22 HDP1A 0.351
ATOM LPEA LPD -0.411
ATOM LPEB LPD -0.264
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG HG1 CG HG2
BOND CG CD CD OE1
BOND CD NE2 NE2 HE21 NE2 HE22
BOND O LPOA O LPOB
BOND OE1 LPEA OE1 LPEB
IMPR CD CG NE2 OE1 NE2 HE21 HE22 CD
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR relative LPEA OE1 CD CG distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPEB OE1 CD CG distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY OE1 CD LPEA LPEB A11 0.82322 A22 1.14332
DONOR HN N
DONOR HE21 NE2
DONOR HE22 NE2
ACCEPTOR OE1 CD
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3477 123.9300 180.0000 114.4500 0.9984
IC -C N CA C 1.3477 123.9300 180.0000 106.5700 1.5180
IC N CA C +N 1.4506 106.5700 180.0000 117.7200 1.3463
IC +N CA *C O 1.3463 117.7200 180.0000 120.5900 1.2291
IC CA C +N +CA 1.5180 117.7200 180.0000 124.3500 1.4461
IC N C *CA CB 1.4506 106.5700 -121.9100 111.6800 1.5538 ! D-aa
IC N C *CA HA 1.4506 106.5700 116.8200 107.5300 1.0832 ! D-aa
IC N CA CB CG 1.4506 111.4400 180.0000 115.5200 1.5534
IC CG CA *CB HB1 1.5534 115.5200 120.9300 106.8000 1.1147
IC CG CA *CB HB2 1.5534 115.5200 -124.5800 109.3400 1.1140
IC CA CB CG CD 1.5538 115.5200 180.0000 112.5000 1.5320
IC CD CB *CG HG1 1.5320 112.5000 118.6900 110.4100 1.1112
IC CD CB *CG HG2 1.5320 112.5000 -121.9100 110.7400 1.1094
IC CB CG CD OE1 1.5534 112.5000 180.0000 121.5200 1.2294
IC OE1 CG *CD NE2 1.2294 121.5200 179.5700 116.8400 1.3530
IC CG CD NE2 HE21 1.5320 116.8400 -179.7200 116.8600 0.9959
IC HE21 CD *NE2 HE22 0.9959 116.8600 -178.9100 119.8300 0.9943
RESI DGLU -1.000 ! glutamate
!
! |
! HN-N
! | HB1 HG1 OE1
! | | | //
! HA-CA--CB--CG--CD
! | | | \
! | HB2 HG2 OE2(-)
! O=C
! |
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD32B -0.066 ALPHA -1.519 THOLE 1.099 ! CB glu ALPHA -1.804 THOLE 2.080
ATOM HB1 HDA2A 0.033
ATOM HB2 HDA2A 0.033
GROUP
ATOM CG CD32A -0.246 ALPHA -1.490 THOLE 1.088 ! CG glu ALPHA -2.528 THOLE 1.414
ATOM HG1 HDA2A 0.007
ATOM HG2 HDA2A 0.007
ATOM CD CD2O2A 0.758 ALPHA -1.016 THOLE 0.899
ATOM OE1 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399
ATOM OE2 OD2C2A 0.003 ALPHA -0.699 THOLE 2.399
ATOM LP1A LPD -0.383
ATOM LP1B LPD -0.383
ATOM LP2A LPD -0.383
ATOM LP2B LPD -0.383
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG HG1 CG HG2
BOND CG CD CD OE1 CD OE2
BOND O LPOA O LPOB
BOND OE1 LP1A OE1 LP1B
BOND OE2 LP2A OE2 LP2B
IMPR OE1 CG OE2 CD
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR relative LP1A OE1 CD CG distance 0.35 angle 110.0 dihe 0.0
LONEPAIR relative LP1B OE1 CD CG distance 0.35 angle 110.0 dihe 180.0
LONEPAIR relative LP2A OE2 CD CG distance 0.35 angle 110.0 dihe 0.0
LONEPAIR relative LP2B OE2 CD CG distance 0.35 angle 110.0 dihe 180.0
ANISOTROPY OE1 CD LP1A LP1B A11 0.7229 A22 1.265
ANISOTROPY OE2 CD LP2A LP2B A11 0.7229 A22 1.265
DONOR HN N
ACCEPTOR OE1 CD
ACCEPTOR OE2 CD
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961
IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216
IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501
IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306
IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530
IC N C *CA CB 1.4512 107.2700 -121.9000 111.7100 1.5516 ! D-aa
IC N C *CA HA 1.4512 107.2700 118.0600 107.2600 1.0828 ! D-aa
IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557
IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145
IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131
IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307
IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053
IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081
IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590
IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532
RESI DHSD 0.000 ! neutral HIS, proton on ND1
!
! | HD1 HE1
! HN-N | /
! | HB1 ND1--CE1
! | | / ||
! HA-CA--CB--CG LP ||
! | | \\ ||
! | HB2 CD2--NE2
! O=C |
! | HD2
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP ! from 4MIM
ATOM CB CD32A -0.019 ALPHA -1.486 THOLE 0.427 ! CB hsd ALPHA -1.739 THOLE 0.399
ATOM HB1 HDA2A 0.075
ATOM HB2 HDA2A 0.075
ATOM ND1 ND2R5A -0.057 ALPHA -1.522 THOLE 1.114
ATOM HD1 HDP1A 0.252
ATOM CG CD2R5A -0.250 ALPHA -1.272 THOLE 1.190
ATOM CE1 CD2R5B 0.034 ALPHA -1.493 THOLE 1.297
ATOM HE1 HDR5B 0.104
ATOM NE2 ND2R5B 0.000 ALPHA -1.146 THOLE 0.816
ATOM LPE2 LPD -0.332
ATOM CD2 CD2R5A 0.005 ALPHA -1.515 THOLE 1.190
ATOM HD2 HDR5A 0.113
ATOM LPA LP5N 0.000
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG ND1 ND1 CE1 CE1 NE2
BOND NE2 CD2 CD2 CG
BOND ND1 HD1 CE1 HE1 CD2 HD2
BOND O LPOA O LPOB
BOND NE2 LPE2
IMPR ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR bisector LPA ND1 CG CE1 distance 1.173 angle 0.0 dihe 0.0 ! fylin
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR bisector LPE2 NE2 CE1 CD2 distance 0.35 angle 179.99 dihe 179.99
ANISOTROPY NE2 LPE2 CE1 CD2 A11 0.808 A22 1.384
DONOR HN N
DONOR HD1 ND1
ACCEPTOR NE2
ACCEPTOR O C
!C22 IC table
IC -C CA *N HN 1.3475 123.2700 180.0000 115.2100 0.9988
IC -C N CA C 1.3475 123.2700 180.0000 107.7000 1.5166
IC N CA C +N 1.4521 107.7000 180.0000 117.5700 1.3509
IC +N CA *C O 1.3509 117.5700 180.0000 120.2400 1.2273
IC CA C +N +CA 1.5166 117.5700 180.0000 123.7200 1.4545
IC N C *CA CB 1.4521 107.7000 -122.4600 109.9900 1.5519 ! D-aa
IC N C *CA HA 1.4521 107.7000 117.4900 107.3700 1.0830 ! D-aa
IC N CA CB CG 1.4521 112.1200 180.0000 114.0500 1.5041
IC CG CA *CB HB1 1.5041 114.0500 121.1700 109.0100 1.1118
IC CG CA *CB HB2 1.5041 114.0500 -122.3600 109.5300 1.1121
IC CA CB CG ND1 1.5519 114.0500 90.0000 124.1000 1.3783
IC ND1 CB *CG CD2 1.3783 124.1000 -171.2900 129.6000 1.3597
IC CB CG ND1 CE1 1.5041 124.1000 -173.2100 107.0300 1.3549
IC CB CG CD2 NE2 1.5041 129.6000 171.9900 110.0300 1.3817
IC NE2 ND1 *CE1 HE1 1.3166 111.6300 -179.6300 123.8900 1.0932
IC CE1 CG *ND1 HD1 1.3549 107.0300 -174.6500 126.2600 1.0005
IC NE2 CG *CD2 HD2 1.3817 110.0300 -177.8500 129.6300 1.0834
RESI DHSE 0.000 ! neutral HIS, proton on NE2, see patch HS2 below
!
! | HE1
! HN-N /
! | HB1 ND1--CE1
! | | / ||
! HA-CA--CB--CG LP ||
! | | \\ ||
! | HB2 CD2--NE2
! O=C | \
! | HD2 HE2
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP ! from 4MIE
ATOM CB CD32A 0.015 ALPHA -1.314 THOLE 0.357 ! CB hse ALPHA -1.739 THOLE 0.399
ATOM HB1 HDA2A 0.039
ATOM HB2 HDA2A 0.039
ATOM ND1 ND2R5B 0.000 ALPHA -1.522 THOLE 1.114
ATOM LPD1 LPD -0.252
ATOM NE2 ND2R5A -0.159 ALPHA -1.146 THOLE 0.816
ATOM HE2 HDP1A 0.236
ATOM CG CD2R5A -0.174 ALPHA -1.272 THOLE 1.190
ATOM CE1 CD2R5B -0.006 ALPHA -1.493 THOLE 1.297
ATOM HE1 HDR5B 0.145
ATOM CD2 CD2R5A 0.027 ALPHA -1.515 THOLE 1.190
ATOM HD2 HDR5A 0.090
ATOM LPA LP5N 0.000
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG ND1 ND1 CE1 CE1 NE2
BOND NE2 CD2 CD2 CG
BOND NE2 HE2 CE1 HE1 CD2 HD2
BOND O LPOA O LPOB
BOND ND1 LPD1
IMPR NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR bisector LPA ND1 CG CE1 distance 1.173 angle 0.0 dihe 0.0 ! fylin
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
LONEPAIR bisector LPD1 ND1 CE1 CG distance 0.35 angle 179.99 dihe 179.99
ANISOTROPY ND1 LPD1 CE1 CG A11 0.808 A22 1.384
DONOR HN N
DONOR HE2 NE2
ACCEPTOR ND1
ACCEPTOR O C
!C22 IC table
IC -C CA *N HN 1.3472 124.1600 180.0000 114.3600 0.9991
IC -C N CA C 1.3472 124.1600 180.0000 106.4300 1.5166
IC N CA C +N 1.4532 106.4300 180.0000 116.9700 1.3446
IC +N CA *C O 1.3446 116.9700 180.0000 120.6800 1.2290
IC CA C +N +CA 1.5166 116.9700 180.0000 124.9500 1.4505
IC N C *CA CB 1.4532 106.4300 -123.5200 111.6700 1.5578 ! D-aa
IC N C *CA HA 1.4532 106.4300 116.4900 107.0800 1.0833 ! D-aa
IC N CA CB CG 1.4532 112.8200 180.0000 116.9400 1.5109
IC CG CA *CB HB1 1.5109 116.9400 119.8000 107.9100 1.1114
IC CG CA *CB HB2 1.5109 116.9400 -124.0400 109.5000 1.1101
IC CA CB CG ND1 1.5578 116.9400 90.0000 120.1700 1.3859
IC ND1 CB *CG CD2 1.3859 120.1700 -178.2600 129.7100 1.3596
IC CB CG ND1 CE1 1.5109 120.1700 -179.2000 105.2000 1.3170
IC CB CG CD2 NE2 1.5109 129.7100 178.6600 105.8000 1.3782
IC NE2 ND1 *CE1 HE1 1.3539 111.7600 179.6900 124.5800 1.0929
IC CE1 CD2 *NE2 HE2 1.3539 107.1500 -178.6900 125.8600 0.9996
IC NE2 CG *CD2 HD2 1.3782 105.8000 -179.3500 129.8900 1.0809
RESI DHSP 1.000 ! protonated HIS
!
! | HD1 HE1
! HN-N \ /
! | HB1 ND1--CE1
! | | / ||
! HA-CA--CB--CG ||
! | | \\ ||
! | HB2 CD2--NE2
! O=C | \
! | HD2 HE2
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
!electrostatic terms need to be refit to methylimidazolium
ATOM CB CD32A 0.017 ALPHA -0.451 THOLE 0.419 ! CB hsp ALPHA -1.739 THOLE 0.399
ATOM HB1 HDA2A 0.078 !from HSD/HSE
ATOM HB2 HDA2A 0.078 !from HSD/HSE
ATOM ND1 ND2R5C -0.171 ALPHA -1.260 THOLE 1.194
ATOM HD1 HDP1A 0.340
ATOM NE2 ND2R5C -0.171 ALPHA -1.260 THOLE 1.194
ATOM HE2 HDP1A 0.340
ATOM CG CD2R5D -0.012 ALPHA -1.522 THOLE 1.196
ATOM CE1 CD2R5E 0.170 ALPHA -1.500 THOLE 1.317
ATOM HE1 HDR5E 0.170
ATOM CD2 CD2R5D -0.012 ALPHA -1.522 THOLE 1.196
ATOM HD2 HDR5D 0.173
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG ND1 ND1 CE1 CE1 NE2
BOND NE2 CD2 CD2 CG
BOND ND1 HD1 CE1 HE1 CD2 HD2 NE2 HE2
BOND O LPOA O LPOB
!impropers need to be checked
IMPR ND1 CE1 CG HD1 NE2 CE1 CD2 HE2
IMPR CE1 ND1 NE2 HE1 CD2 CG NE2 HD2 !CG CD2 ND1 CB is this needed: check with methylimidazolium
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
DONOR HN N
DONOR HD1 ND1
DONOR HE2 NE2
ACCEPTOR O C
!C22 IC table
IC -C CA *N HN 1.3489 123.9300 180.0000 118.8000 1.0041
IC -C N CA C 1.3489 123.9300 180.0000 112.0300 1.5225
IC N CA C +N 1.4548 112.0300 180.0000 116.4900 1.3464
IC +N CA *C O 1.3464 116.4900 180.0000 121.2000 1.2284
IC CA C +N +CA 1.5225 116.4900 180.0000 124.2400 1.4521
IC N C *CA CB 1.4548 112.0300 -125.1300 109.3800 1.5533 ! D-aa
IC N C *CA HA 1.4548 112.0300 119.2000 106.7200 1.0832 ! D-aa
IC N CA CB CG 1.4548 112.2500 180.0000 114.1800 1.5168
IC CG CA *CB HB1 1.5168 114.1800 122.5000 108.9900 1.1116
IC CG CA *CB HB2 1.5168 114.1800 -121.5100 108.9700 1.1132
IC CA CB CG ND1 1.5533 114.1800 90.0000 122.9400 1.3718
IC ND1 CB *CG CD2 1.3718 122.9400 -165.2600 128.9300 1.3549
IC CB CG ND1 CE1 1.5168 122.9400 -167.6200 108.9000 1.3262
IC CB CG CD2 NE2 1.5168 128.9300 167.1300 106.9300 1.3727
IC NE2 ND1 *CE1 HE1 1.3256 108.5000 178.3900 125.7600 1.0799
IC CE1 CD2 *NE2 HE2 1.3256 108.8200 -172.9400 125.5200 1.0020
IC CE1 CG *ND1 HD1 1.3262 108.9000 171.4900 126.0900 1.0018
IC NE2 CG *CD2 HD2 1.3727 106.9300 -174.4900 128.4100 1.0867
RESI DILE 0.000 !nomenclature of CD changed to CD1 to conform to PDB standard
! nomenclature of CD changed to CD1 to conform to PDB standard
!
! | HG21 HG22
! HN-N | /
! | CG2--HG23
! | /
! HA-CA--CB-HB HD11
! | \ /
! | CG1--CD1--HD12
! O=C / \ \
! | HG11 HG12 HD13
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD31A -0.095 ALPHA -0.467 THOLE 0.399 ! CB ile ALPHA -1.302 THOLE 1.3
ATOM HB HDA1A 0.095
GROUP
ATOM CG2 CD33A -0.177 ALPHA -2.051 THOLE 1.3
ATOM HG21 HDA3A 0.059
ATOM HG22 HDA3A 0.059
ATOM HG23 HDA3A 0.059
GROUP
ATOM CG1 CD32A -0.156 ALPHA -1.660 THOLE 1.3
ATOM HG11 HDA2A 0.078
ATOM HG12 HDA2A 0.078
GROUP
ATOM CD1 CD33A -0.177 ALPHA -2.051 THOLE 1.3
ATOM HD11 HDA3A 0.059
ATOM HD12 HDA3A 0.059
ATOM HD13 HDA3A 0.059
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB
BOND CB CG1 CG1 HG11 CG1 HG12
BOND CB CG2 CG2 HG21 CG2 HG22 CG2 HG23
BOND CG1 CD1 CD1 HD11 CD1 HD12 CD1 HD13
BOND O LPOA O LPOB
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
DONOR HN N
ACCEPTOR O C
!C22 IC Table
IC -C CA *N HN 1.3470 124.1600 180.0000 114.1900 0.9978
IC -C N CA C 1.3470 124.1600 180.0000 106.3500 1.5190
IC N CA C +N 1.4542 106.3500 180.0000 117.9700 1.3465
IC +N CA *C O 1.3465 117.9700 180.0000 120.5900 1.2300
IC CA C +N +CA 1.5190 117.9700 180.0000 124.2100 1.4467
IC N C *CA CB 1.4542 106.3500 -124.2200 112.9300 1.5681 ! D-aa
IC N C *CA HA 1.4542 106.3500 115.6300 106.8100 1.0826 ! D-aa
IC N CA CB CG1 1.4542 112.7900 180.0000 113.6300 1.5498
IC CG1 CA *CB HB 1.5498 113.6300 114.5500 104.4800 1.1195
IC CG1 CA *CB CG2 1.5498 113.6300 -130.0400 113.9300 1.5452
IC CA CB CG2 HG21 1.5681 113.9300 -171.3000 110.6100 1.1100
IC HG21 CB *CG2 HG22 1.1100 110.6100 119.3500 110.9000 1.1102
IC HG21 CB *CG2 HG23 1.1100 110.6100 -120.0900 110.9700 1.1105
IC CA CB CG1 CD1 1.5681 113.6300 180.0000 114.0900 1.5381
IC CD1 CB *CG1 HG11 1.5381 114.0900 122.3600 109.7800 1.1130
IC CD1 CB *CG1 HG12 1.5381 114.0900 -120.5900 108.8900 1.1141
IC CB CG1 CD1 HD11 1.5498 114.0900 -176.7800 110.3100 1.1115
IC HD11 CG1 *CD1 HD12 1.1115 110.3100 119.7500 110.6500 1.1113
IC HD11 CG1 *CD1 HD13 1.1115 110.3100 -119.7000 111.0200 1.1103
RESI DLEU 0.000 ! leucine
!
! | HD11 HD12
! HN-N | /
! | HB1 CD1--HD13
! | | /
! HA-CA--CB--CG-HG
! | | \
! | HB2 CD2--HD23
! O=C | \
! | HD21 HD22
!
GROUP
ATOM N ND2A2 -0.406 ALPHA -1.858 THOLE 0.126
ATOM HN HDP1A 0.296
ATOM CA CD31DC 0.170 ALPHA -1.066 THOLE 1.141
ATOM HA HDA1A -0.017
ATOM C CD2O1A 0.495 ALPHA -0.619 THOLE 0.317
ATOM O OD2C1A 0.000 ALPHA -0.579 THOLE 0.370
ATOM LPOA LPDO1 -0.311
ATOM LPOB LPDO1 -0.227
GROUP
ATOM CB CD32A -0.066 ALPHA -1.636 THOLE 0.494 ! CB leu ALPHA -1.804 THOLE 2.080
ATOM HB1 HDA2A 0.033
ATOM HB2 HDA2A 0.033
GROUP
ATOM CG CD31A -0.095 ALPHA -0.801 THOLE 0.660 ! CG leu ALPHA -1.302 THOLE 1.3
ATOM HG HDA1A 0.095
GROUP
ATOM CD1 CD33A -0.177 ALPHA -2.051 THOLE 1.3
ATOM HD11 HDA3A 0.059
ATOM HD12 HDA3A 0.059
ATOM HD13 HDA3A 0.059
GROUP
ATOM CD2 CD33A -0.177 ALPHA -2.051 THOLE 1.3
ATOM HD21 HDA3A 0.059
ATOM HD22 HDA3A 0.059
ATOM HD23 HDA3A 0.059
BOND N CA CA C C +N CA HA
BOND N HN C O
BOND CA CB CB HB1 CB HB2
BOND CB CG CG HG
BOND CG CD1 CD1 HD11 CD1 HD12 CD1 HD13
BOND CG CD2 CD2 HD21 CD2 HD22 CD2 HD23
BOND O LPOA O LPOB
IMPR C CA +N O N -C CA HN
CMAP -C N CA C N CA C +N
LONEPAIR relative LPOA O C CA distance 0.30 angle 91.0 dihe 0.0
LONEPAIR relative LPOB O C CA distance 0.30 angle 91.0 dihe 180.0
ANISOTROPY O C LPOA LPOB A11 0.82322 A22 1.14332
DONOR HN N
ACCEPTOR O C