Mercurial > repos > bgruening > autodock_vina_prepare_receptor

comparison test-data/3u1i_for_DM.pdbqt @ 2:05a13d377b28 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:18:41 -0400
parents d15e5a2a7558
children
comparison
equal deleted inserted replaced
1:8b9b960c9409 2:05a13d377b28
448 ATOM 447 CB PRO B 8 24.534 10.643 14.521 1.00 0.00 0.037 C 448 ATOM 447 CB PRO B 8 24.534 10.643 14.521 1.00 0.00 0.037 C
449 ATOM 448 CG PRO B 8 25.558 11.560 13.894 1.00 0.00 0.022 C 449 ATOM 448 CG PRO B 8 25.558 11.560 13.894 1.00 0.00 0.022 C
450 ATOM 449 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 0.127 C 450 ATOM 449 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 0.127 C
451 ATOM 450 N SER B 9 21.269 10.724 14.011 1.00 0.00 -0.344 N 451 ATOM 450 N SER B 9 21.269 10.724 14.011 1.00 0.00 -0.344 N
452 ATOM 451 HN SER B 9 21.367 9.849 14.527 1.00 0.00 0.163 HD 452 ATOM 451 HN SER B 9 21.367 9.849 14.527 1.00 0.00 0.163 HD
453 ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.202 C 453 ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.192 C
454 ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.301 A 454 ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.183 C
455 ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.270 OA 455 ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.280 OA
456 ATOM 455 CB SER B 9 18.863 10.301 14.115 1.00 0.00 0.198 C 456 ATOM 455 CB SER B 9 18.863 10.301 14.115 1.00 0.00 0.198 C
457 ATOM 456 OG SER B 9 19.383 9.128 14.714 1.00 0.00 -0.398 OA 457 ATOM 456 OG SER B 9 19.383 9.128 14.714 1.00 0.00 -0.398 OA
458 ATOM 457 HG SER B 9 18.710 8.461 14.786 1.00 0.00 0.209 HD 458 ATOM 457 HG SER B 9 18.710 8.461 14.786 1.00 0.00 0.209 HD
459 ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 0.031 N 459 ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 -0.337 N
460 ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.252 A 460 ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.086 A
461 ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.238 A 461 ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.195 A
462 ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.286 OA 462 ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.302 OA
463 ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.043 A 463 ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.027 A
464 ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.037 C 464 ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.034 C
465 ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.251 C 465 ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.108 C
466 ATOM 465 N PRO B 11 17.891 13.991 16.272 1.00 0.00 0.000 N 466 ATOM 465 N PRO B 11 17.891 13.991 16.272 1.00 0.00 0.000 N
467 ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.091 C 467 ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.112 C
468 ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.223 C 468 ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.264 C
469 ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.273 OA 469 ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.251 OA
470 ATOM 469 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 0.018 C 470 ATOM 469 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 0.018 C
471 ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.054 C 471 ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.024 C
472 ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.263 A 472 ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.083 A
473 ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.347 N 473 ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.333 N
474 ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.163 HD 474 ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.165 HD
475 ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.177 C 475 ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.178 C
476 ATOM 475 C GLU B 12 14.328 14.221 20.679 1.00 0.00 0.241 C 476 ATOM 475 C GLU B 12 14.328 14.221 20.679 1.00 0.00 0.241 C
477 ATOM 476 O GLU B 12 14.948 13.156 20.778 1.00 0.00 -0.271 OA 477 ATOM 476 O GLU B 12 14.948 13.156 20.778 1.00 0.00 -0.271 OA
478 ATOM 477 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 0.045 C 478 ATOM 477 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 0.045 C
479 ATOM 478 CG GLU B 12 11.865 16.211 19.246 1.00 0.00 0.116 C 479 ATOM 478 CG GLU B 12 11.865 16.211 19.246 1.00 0.00 0.116 C
480 ATOM 479 CD GLU B 12 10.730 15.644 20.076 1.00 0.00 0.172 C 480 ATOM 479 CD GLU B 12 10.730 15.644 20.076 1.00 0.00 0.172 C