Re: [AMBER] error while running tutorial B5

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Tue, 25 Aug 2020 07:24:14 +0000

Renumbering can be done using something like AWK and there are working examples ready for use:
https://gist.github.com/bougui505/c177ad704da5b84b97bd89bd67a9caa7#file-pdb_renumber-sh

I think you might even be able to do this with antechamber by using the “NEWPDB.PDB” file generated, though I am not 100% sure.

// Gustaf


On 24 Aug 2020, at 18:19, Ayesha Fatima <ayeshafatima.69.gmail.com<mailto:ayeshafatima.69.gmail.com>> wrote:

ATOM 455 N PHE A 64 22.250 29.620 36.583 1.00 10.19
 N
ATOM 456 CA PHE A 64 21.895 28.371 35.995 1.00 8.00
 C
ATOM 457 C PHE A 64 22.774 27.253 36.518 1.00 25.26
 C
ATOM 458 O PHE A 64 22.313 26.147 36.761 1.00 9.64
 O
ATOM 459 CB PHE A 64 22.114 28.438 34.513 1.00 6.88
 C
ATOM 460 CG PHE A 64 21.233 29.357 33.750 1.00 10.96
 C
ATOM 461 CD1 PHE A 64 19.899 29.563 34.106 1.00 14.43
 C
ATOM 462 CD2 PHE A 64 21.724 29.954 32.593 1.00 9.15
 C
ATOM 463 CE1 PHE A 64 19.077 30.375 33.317 1.00 13.95
 C
ATOM 464 CE2 PHE A 64 20.936 30.792 31.805 1.00 14.20
 C
ATOM 465 CZ PHE A 64 19.597 30.983 32.171 1.00 16.35
 C
HETATM 466 N1 CRO A 66 24.077 27.513 36.610 1.00 11.86
 N
HETATM 467 CA1 CRO A 66 25.011 26.478 37.078 1.00 7.34
 C
HETATM 468 CB1 CRO A 66 25.931 26.035 35.930 1.00 10.77
 C
HETATM 469 CG1 CRO A 66 25.155 25.422 34.796 1.00 16.67
 C
HETATM 470 OG1 CRO A 66 26.679 27.129 35.461 1.00 14.22
 O
HETATM 471 C1 CRO A 66 25.730 27.106 38.245 1.00 18.38
 C
HETATM 472 N2 CRO A 66 26.975 27.732 38.216 1.00 9.21
 N
HETATM 473 N3 CRO A 66 25.274 27.124 39.509 1.00 17.10
 N
HETATM 474 C2 CRO A 66 26.043 27.875 40.370 1.00 5.46
 C
HETATM 475 O2 CRO A 66 26.022 27.962 41.566 1.00 13.20
 O
HETATM 476 CA2 CRO A 66 27.197 28.245 39.512 1.00 16.08
 C
HETATM 477 CA3 CRO A 66 23.919 26.721 39.842 1.00 10.87
 C
HETATM 478 C3 CRO A 66 23.745 25.326 40.360 1.00 19.28
 C
HETATM 479 O3 CRO A 66 22.885 25.116 41.193 1.00 15.72
 O
HETATM 480 CB2 CRO A 66 28.329 28.822 39.960 1.00 10.75
 C
HETATM 481 CG2 CRO A 66 29.437 29.370 39.124 1.00 7.67
 C
HETATM 482 CD1 CRO A 66 29.541 29.103 37.742 1.00 11.31
 C
HETATM 483 CD2 CRO A 66 30.487 30.110 39.805 1.00 10.79
 C
HETATM 484 CE1 CRO A 66 30.707 29.546 37.033 1.00 17.44
 C
HETATM 485 CE2 CRO A 66 31.614 30.563 39.085 1.00 10.01
 C
HETATM 486 CZ CRO A 66 31.718 30.300 37.721 1.00 9.48
 C
HETATM 487 OH CRO A 66 32.894 30.804 36.971 1.00 13.84
 O
ATOM 488 N VAL A 68 24.535 24.383 39.849 1.00 14.14
 N
ATOM 489 CA VAL A 68 24.396 23.004 40.299 1.00 14.40
 C
ATOM 490 C VAL A 68 25.784 22.448 40.725 1.00 13.37
 C
ATOM 491 O VAL A 68 26.351 21.531 40.123 1.00 10.97
 O
ATOM 492 CB VAL A 68 23.757 22.184 39.195 1.00 13.64
 C
ATOM 493 CG1 VAL A 68 22.295 22.590 39.007 1.00 13.44
 C

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Received on Tue Aug 25 2020 - 00:30:02 PDT
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