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Merge pull request #136 from Discngine/PeyratG-patch-1
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fix coordinates writing in cif pockets
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@pschmidtke
pschmidtke authored Mar 20, 2024
2 parents 2bfce34 + 16e7070 commit a9eb68e
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Showing 922 changed files with 73,036 additions and 73,036 deletions.
2 changes: 1 addition & 1 deletion src/writepdb.c
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Original file line number Diff line number Diff line change
Expand Up @@ -238,7 +238,7 @@ void write_mmcif_atom_line(FILE *f, const char rec_name[], int id, const char at
if (abpa)
finalabpa = abpa_prob;

status = fprintf(f, "%-7s %-6s %3s %4s %c %4s %6s %d %c %8.3f%8.3f%8.3f%6.2f %2s %d %s\n",
status = fprintf(f, "%-7s %-6s %3s %4s %c %4s %6s %d %c %8.3f %8.3f %8.3f %6.2f %2s %d %s\n",
rec_name, id_buf, symbol, atom_name,alt_loc, res_name, label_asym_id, label_seq_id,insert, x, y, z, occ, charge_buf, res_id,chain);

}
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70 changes: 35 additions & 35 deletions tests/reference_output/123abc_out/pocket10_atm.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ Information about the pocket 10:
6 - Hydrophobicity Score : 40.0769
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 3.6154
9 - Pocket volume (Monte Carlo) : 418.5638
9 - Pocket volume (Monte Carlo) : 427.0346
10 -Pocket volume (convex hull) : 76.0139
11 - Charge Score : 1
12 - Local hydrophobic density Score : 32.4571
Expand All @@ -39,38 +39,38 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
#
142 changes: 71 additions & 71 deletions tests/reference_output/123abc_out/pocket10_env_atm.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -17,75 +17,75 @@ _atom_site.occupancy
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
ATOM 1236 C CA ? ALA Axp 168 ? 21.345 31.742 30.855 0.00 0 395 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 1240 N N ? HIS Axp 169 ? 19.130 32.633 31.043 0.00 0 396 A
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 1242 C C ? HIS Axp 169 ? 17.124 32.937 32.241 0.00 0 396 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 1245 C CG ? HIS Axp 169 ? 16.104 34.797 30.229 0.00 0 396 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1249 N NE2 ? HIS Axp 169 ? 14.590 36.367 30.529 0.00 0 396 A
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1251 C CA ? ALA Axp 170 ? 16.342 32.830 34.571 0.00 0 397 A
ATOM 1252 C C ? ALA Axp 170 ? 16.105 31.311 34.539 0.00 0 397 A
ATOM 1254 C CB ? ALA Axp 170 ? 15.038 33.564 34.528 0.00 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 3331 C C ? THR Bxp 167 ? 22.771 43.904 32.327 0.00 0 394 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3333 C CB ? THR Bxp 167 ? 23.958 42.338 33.911 0.00 0 394 B
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3341 N N ? HIS Bxp 169 ? 19.743 43.280 29.949 0.00 0 396 B
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3347 N ND1 ? HIS Bxp 169 ? 15.399 41.864 29.978 -2.19 0 396 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 3349 C CE1 ? HIS Bxp 169 ? 14.459 40.980 29.690 0.00 0 396 B
ATOM 3350 N NE2 ? HIS Bxp 169 ? 14.959 39.769 29.859 0.00 0 396 B
ATOM 3374 N N ? PHE Bxp 174 ? 19.806 45.500 34.237 0.00 0 401 B
ATOM 3375 C CA ? PHE Bxp 174 ? 19.360 45.109 35.564 0.00 0 401 B
ATOM 3377 O O ? PHE Bxp 174 ? 21.500 44.304 36.088 0.00 0 401 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3379 C CG ? PHE Bxp 174 ? 17.076 44.325 34.855 0.00 0 401 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3382 C CE1 ? PHE Bxp 174 ? 15.273 43.909 33.319 0.00 0 401 B
ATOM 3396 C CB ? ILE Bxp 176 ? 21.966 39.989 38.044 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3453 C C ? SER Bxp 183 ? 12.616 39.571 36.930 0.00 0 410 B
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3457 N N ? LEU Bxp 184 ? 13.478 38.624 37.304 0.00 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3459 C C ? LEU Bxp 184 ? 13.764 37.165 35.433 0.00 0 411 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 3462 C CG ? LEU Bxp 184 ? 16.587 38.098 37.951 0.00 0 411 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3727 C CA ? LEU Bxp 218 ? 25.851 36.423 37.264 0.00 0 445 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3736 C C ? SER Bxp 219 ? 24.150 32.474 35.811 0.00 0 446 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3751 C C ? VAL Bxp 221 ? 21.031 32.982 40.538 0.00 0 448 B
ATOM 3753 C CB ? VAL Bxp 221 ? 22.559 35.077 40.397 0.00 0 448 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3757 C CA ? TYR Bxp 222 ? 18.886 32.708 39.432 0.00 0 449 B
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3761 C CG ? TYR Bxp 222 ? 16.811 32.522 38.032 0.00 0 449 B
ATOM 3762 C CD1 ? TYR Bxp 222 ? 15.795 33.459 38.329 0.00 0 449 B
ATOM 3768 N N ? GLU Bxp 223 ? 19.652 30.471 39.123 0.00 0 450 B
ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
ATOM 3776 O OE2 ? GLU Bxp 223 ? 21.549 28.266 34.820 0.00 0 450 B
ATOM 1236 C CA ? ALA Axp 168 ? 21.345 31.742 30.855 0.00 0 395 A
ATOM 1237 C C ? ALA Axp 168 ? 20.392 32.949 30.818 0.00 0 395 A
ATOM 1238 O O ? ALA Axp 168 ? 20.773 34.081 30.515 0.00 0 395 A
ATOM 1239 C CB ? ALA Axp 168 ? 21.952 31.542 32.252 0.00 0 395 A
ATOM 1240 N N ? HIS Axp 169 ? 19.130 32.633 31.043 0.00 0 396 A
ATOM 1241 C CA ? HIS Axp 169 ? 18.086 33.603 31.255 0.00 0 396 A
ATOM 1242 C C ? HIS Axp 169 ? 17.124 32.937 32.241 0.00 0 396 A
ATOM 1244 C CB ? HIS Axp 169 ? 17.333 33.968 29.971 0.00 0 396 A
ATOM 1245 C CG ? HIS Axp 169 ? 16.104 34.797 30.229 0.00 0 396 A
ATOM 1247 C CD2 ? HIS Axp 169 ? 15.907 36.141 30.193 0.00 0 396 A
ATOM 1249 N NE2 ? HIS Axp 169 ? 14.590 36.367 30.529 0.00 0 396 A
ATOM 1250 N N ? ALA Axp 170 ? 17.224 33.325 33.516 -4.79 0 397 A
ATOM 1251 C CA ? ALA Axp 170 ? 16.342 32.830 34.571 0.00 0 397 A
ATOM 1252 C C ? ALA Axp 170 ? 16.105 31.311 34.539 0.00 0 397 A
ATOM 1254 C CB ? ALA Axp 170 ? 15.038 33.564 34.528 0.00 0 397 A
ATOM 1255 N N ? GLY Axp 171 ? 17.151 30.558 34.884 -1.09 0 398 A
ATOM 3331 C C ? THR Bxp 167 ? 22.771 43.904 32.327 0.00 0 394 B
ATOM 3332 O O ? THR Bxp 167 ? 21.633 44.211 32.694 -1.07 0 394 B
ATOM 3333 C CB ? THR Bxp 167 ? 23.958 42.338 33.911 0.00 0 394 B
ATOM 3335 C CG2 ? THR Bxp 167 ? 23.611 41.302 32.855 0.00 0 394 B
ATOM 3338 C C ? ALA Bxp 168 ? 20.955 42.763 30.104 0.00 0 395 B
ATOM 3339 O O ? ALA Bxp 168 ? 21.154 41.582 30.397 0.00 0 395 B
ATOM 3341 N N ? HIS Bxp 169 ? 19.743 43.280 29.949 0.00 0 396 B
ATOM 3342 C CA ? HIS Bxp 169 ? 18.586 42.470 29.578 0.00 0 396 B
ATOM 3345 C CB ? HIS Bxp 169 ? 17.804 41.919 30.765 0.00 0 396 B
ATOM 3346 C CG ? HIS Bxp 169 ? 16.549 41.202 30.364 0.00 0 396 B
ATOM 3347 N ND1 ? HIS Bxp 169 ? 15.399 41.864 29.978 -2.19 0 396 B
ATOM 3348 C CD2 ? HIS Bxp 169 ? 16.267 39.878 30.268 0.00 0 396 B
ATOM 3349 C CE1 ? HIS Bxp 169 ? 14.459 40.980 29.690 0.00 0 396 B
ATOM 3350 N NE2 ? HIS Bxp 169 ? 14.959 39.769 29.859 0.00 0 396 B
ATOM 3374 N N ? PHE Bxp 174 ? 19.806 45.500 34.237 0.00 0 401 B
ATOM 3375 C CA ? PHE Bxp 174 ? 19.360 45.109 35.564 0.00 0 401 B
ATOM 3377 O O ? PHE Bxp 174 ? 21.500 44.304 36.088 0.00 0 401 B
ATOM 3378 C CB ? PHE Bxp 174 ? 18.390 43.943 35.478 0.00 0 401 B
ATOM 3379 C CG ? PHE Bxp 174 ? 17.076 44.325 34.855 0.00 0 401 B
ATOM 3380 C CD1 ? PHE Bxp 174 ? 16.492 43.534 33.887 0.00 0 401 B
ATOM 3382 C CE1 ? PHE Bxp 174 ? 15.273 43.909 33.319 0.00 0 401 B
ATOM 3396 C CB ? ILE Bxp 176 ? 21.966 39.989 38.044 0.00 0 403 B
ATOM 3397 C CG1 ? ILE Bxp 176 ? 21.483 40.079 36.568 0.00 0 403 B
ATOM 3398 C CG2 ? ILE Bxp 176 ? 21.928 38.594 38.565 0.00 0 403 B
ATOM 3399 C CD1 ? ILE Bxp 176 ? 22.413 39.457 35.570 0.00 0 403 B
ATOM 3453 C C ? SER Bxp 183 ? 12.616 39.571 36.930 0.00 0 410 B
ATOM 3454 O O ? SER Bxp 183 ? 12.618 40.049 35.823 -1.07 0 410 B
ATOM 3457 N N ? LEU Bxp 184 ? 13.478 38.624 37.304 0.00 0 411 B
ATOM 3458 C CA ? LEU Bxp 184 ? 14.473 38.083 36.400 0.00 0 411 B
ATOM 3459 C C ? LEU Bxp 184 ? 13.764 37.165 35.433 0.00 0 411 B
ATOM 3460 O O ? LEU Bxp 184 ? 14.089 37.175 34.255 -3.21 0 411 B
ATOM 3461 C CB ? LEU Bxp 184 ? 15.552 37.271 37.155 0.00 0 411 B
ATOM 3462 C CG ? LEU Bxp 184 ? 16.587 38.098 37.951 0.00 0 411 B
ATOM 3463 C CD1 ? LEU Bxp 184 ? 17.369 37.208 38.932 0.00 0 411 B
ATOM 3464 C CD2 ? LEU Bxp 184 ? 17.512 38.953 37.066 0.00 0 411 B
ATOM 3488 O OD1 ? ASN Bxp 187 ? 12.383 40.631 32.241 -1.07 0 414 B
ATOM 3727 C CA ? LEU Bxp 218 ? 25.851 36.423 37.264 0.00 0 445 B
ATOM 3728 C C ? LEU Bxp 218 ? 24.912 35.395 36.613 0.00 0 445 B
ATOM 3729 O O ? LEU Bxp 218 ? 23.720 35.415 36.830 0.00 0 445 B
ATOM 3730 C CB ? LEU Bxp 218 ? 25.994 37.693 36.437 0.00 0 445 B
ATOM 3734 N N ? SER Bxp 219 ? 25.438 34.466 35.848 -1.09 0 446 B
ATOM 3735 C CA ? SER Bxp 219 ? 24.536 33.701 35.059 0.00 0 446 B
ATOM 3736 C C ? SER Bxp 219 ? 24.150 32.474 35.811 0.00 0 446 B
ATOM 3737 O O ? SER Bxp 219 ? 23.395 31.686 35.276 -1.07 0 446 B
ATOM 3738 C CB ? SER Bxp 219 ? 25.152 33.376 33.704 0.00 0 446 B
ATOM 3751 C C ? VAL Bxp 221 ? 21.031 32.982 40.538 0.00 0 448 B
ATOM 3753 C CB ? VAL Bxp 221 ? 22.559 35.077 40.397 0.00 0 448 B
ATOM 3756 N N ? TYR Bxp 222 ? 20.251 33.164 39.466 -1.09 0 449 B
ATOM 3757 C CA ? TYR Bxp 222 ? 18.886 32.708 39.432 0.00 0 449 B
ATOM 3760 C CB ? TYR Bxp 222 ? 18.259 32.959 38.062 0.00 0 449 B
ATOM 3761 C CG ? TYR Bxp 222 ? 16.811 32.522 38.032 0.00 0 449 B
ATOM 3762 C CD1 ? TYR Bxp 222 ? 15.795 33.459 38.329 0.00 0 449 B
ATOM 3768 N N ? GLU Bxp 223 ? 19.652 30.471 39.123 0.00 0 450 B
ATOM 3773 C CG ? GLU Bxp 223 ? 20.865 28.953 37.013 0.00 0 450 B
ATOM 3776 O OE2 ? GLU Bxp 223 ? 21.549 28.266 34.820 0.00 0 450 B
#
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