From: Jim Procter Date: Fri, 26 Jan 2018 18:30:48 +0000 (+0000) Subject: Merge branch 'releases/Release_2_10_3_Branch' into bugs/JAL-2780_JAL-2781_pdbnegativenums X-Git-Tag: Release_2_10_4~68^2~42 X-Git-Url: http://source.jalview.org/gitweb/?a=commitdiff_plain;h=18a5049c91f0672d4b3b01334c6cd4731b6157aa;hp=9a92eacef824ed3a5ff0e2ae20ae8d2d88628e3a;p=jalview.git Merge branch 'releases/Release_2_10_3_Branch' into bugs/JAL-2780_JAL-2781_pdbnegativenums --- diff --git a/examples/testdata/4IM2_missing.pdb b/examples/testdata/4IM2_missing.pdb new file mode 100644 index 0000000..35f94b2 --- /dev/null +++ b/examples/testdata/4IM2_missing.pdb @@ -0,0 +1,525 @@ +HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JAN-13 4IM2 +TITLE STRUCTURE OF TANK-BINDING KINASE 1 (Truncated test file) +ATOM 3510 N LEU A 468 76.337 90.332 -7.628 1.00168.53 N +ANISOU 3510 N LEU A 468 19760 15191 29082 5189 1248 -1702 N +ATOM 3511 CA LEU A 468 75.576 90.788 -6.476 1.00181.60 C +ANISOU 3511 CA LEU A 468 21073 16927 30998 5158 1421 -2051 C +ATOM 3512 C LEU A 468 76.285 91.971 -5.836 1.00196.57 C +ANISOU 3512 C LEU A 468 23029 18636 33021 5053 1667 -2229 C +ATOM 3513 O LEU A 468 75.727 93.067 -5.733 1.00197.97 O +ANISOU 3513 O LEU A 468 23115 18581 33523 5166 1662 -2304 O +ATOM 3514 CB LEU A 468 75.409 89.671 -5.449 1.00173.72 C +ANISOU 3514 CB LEU A 468 19829 16340 29836 4981 1593 -2304 C +ATOM 3515 CG LEU A 468 74.099 88.882 -5.420 1.00170.58 C +ANISOU 3515 CG LEU A 468 19142 16142 29529 5074 1449 -2345 C +ATOM 3516 CD1 LEU A 468 74.023 87.940 -6.581 1.00167.98 C +ANISOU 3516 CD1 LEU A 468 18951 15858 29015 5180 1156 -2025 C +ATOM 3517 CD2 LEU A 468 73.988 88.096 -4.145 1.00165.16 C +ANISOU 3517 CD2 LEU A 468 18217 15818 28720 4865 1706 -2656 C +ATOM 3518 N ASP A 469 77.529 91.753 -5.429 1.00208.80 N +ANISOU 3518 N ASP A 469 24731 20282 34322 4836 1875 -2296 N +ATOM 3519 CA ASP A 469 78.267 92.785 -4.720 1.00223.11 C +ANISOU 3519 CA ASP A 469 26577 21960 36233 4701 2123 -2500 C +ATOM 3520 C ASP A 469 78.653 93.973 -5.599 1.00231.96 C +ANISOU 3520 C ASP A 469 27954 22654 37525 4817 2037 -2283 C +ATOM 3521 O ASP A 469 78.718 95.100 -5.118 1.00235.71 O +ANISOU 3521 O ASP A 469 28377 22940 38242 4798 2175 -2449 O +ATOM 3522 CB ASP A 469 79.506 92.197 -4.057 1.00224.50 C +ANISOU 3522 CB ASP A 469 26841 22370 36089 4433 2350 -2633 C +ATOM 3523 CG ASP A 469 79.748 92.767 -2.679 1.00229.51 C +ANISOU 3523 CG ASP A 469 27303 23107 36794 4254 2637 -3018 C +ATOM 3524 OD1 ASP A 469 79.958 93.992 -2.564 1.00232.36 O +ANISOU 3524 OD1 ASP A 469 27695 23203 37387 4262 2718 -3093 O +ATOM 3525 OD2 ASP A 469 79.751 91.979 -1.709 1.00229.48 O +ANISOU 3525 OD2 ASP A 469 27145 23450 36598 4098 2779 -3242 O +ATOM 3526 N PHE A 470 78.904 93.735 -6.882 1.00233.88 N +ANISOU 3526 N PHE A 470 28481 22742 37641 4931 1813 -1912 N +ATOM 3527 CA PHE A 470 79.292 94.831 -7.766 1.00237.73 C +ANISOU 3527 CA PHE A 470 29252 22819 38256 5033 1733 -1677 C +ATOM 3528 C PHE A 470 78.103 95.470 -8.467 1.00232.15 C +ANISOU 3528 C PHE A 470 28512 21868 37828 5322 1470 -1512 C +ATOM 3529 O PHE A 470 78.021 96.691 -8.532 1.00230.69 O +ANISOU 3529 O PHE A 470 28371 21372 37909 5402 1493 -1517 O +ATOM 3530 CB PHE A 470 80.344 94.379 -8.784 1.00242.99 C +ANISOU 3530 CB PHE A 470 30297 23410 38616 4976 1661 -1357 C +ATOM 3531 CG PHE A 470 80.663 95.388 -9.839 1.00251.53 C +ANISOU 3531 CG PHE A 470 31709 24074 39788 5089 1550 -1064 C +ATOM 3532 CD1 PHE A 470 81.658 96.315 -9.620 1.00252.90 C +ANISOU 3532 CD1 PHE A 470 32021 24036 40032 4942 1771 -1133 C +ATOM 3533 CD2 PHE A 470 80.005 95.389 -11.059 1.00255.02 C +ANISOU 3533 CD2 PHE A 470 32335 24339 40221 5330 1225 -715 C +ATOM 3534 CE1 PHE A 470 81.981 97.242 -10.575 1.00254.75 C +ANISOU 3534 CE1 PHE A 470 32569 23879 40344 5028 1688 -862 C +ATOM 3535 CE2 PHE A 470 80.321 96.320 -12.027 1.00256.76 C +ANISOU 3535 CE2 PHE A 470 32894 24173 40491 5427 1126 -433 C +ATOM 3536 CZ PHE A 470 81.313 97.248 -11.784 1.00256.57 C +ANISOU 3536 CZ PHE A 470 33006 23929 40550 5272 1365 -504 C +ATOM 3537 N CYS A 471 77.190 94.665 -8.997 1.00176.88 N +ANISOU 3537 N CYS A 471 20955 21812 24441 2225 -3821 -3711 N +ATOM 3538 CA CYS A 471 76.124 95.233 -9.815 1.00176.41 C +ANISOU 3538 CA CYS A 471 20820 21906 24301 2124 -3576 -3614 C +ATOM 3539 C CYS A 471 74.868 95.631 -9.050 1.00176.82 C +ANISOU 3539 C CYS A 471 21026 22206 23952 2247 -3588 -3734 C +ATOM 3540 O CYS A 471 74.632 96.811 -8.854 1.00178.66 O +ANISOU 3540 O CYS A 471 21175 22393 24314 2353 -3749 -3873 O +ATOM 3541 CB CYS A 471 75.805 94.346 -11.019 1.00173.95 C +ANISOU 3541 CB CYS A 471 20521 21694 23877 1925 -3217 -3359 C +ATOM 3542 SG CYS A 471 76.954 94.571 -12.398 1.00273.04 S +ANISOU 3542 SG CYS A 471 32850 33934 36957 1863 -3075 -3146 S +ATOM 3543 N ILE A 472 74.068 94.670 -8.603 1.00173.50 N +ANISOU 3543 N ILE A 472 20813 22023 23085 2253 -3402 -3662 N +ATOM 3544 CA ILE A 472 72.771 95.033 -8.022 1.00171.09 C +ANISOU 3544 CA ILE A 472 20616 21936 22453 2374 -3307 -3694 C +ATOM 3545 C ILE A 472 72.832 96.022 -6.874 1.00177.82 C +ANISOU 3545 C ILE A 472 21591 22750 23222 2698 -3611 -3931 C +ATOM 3546 O ILE A 472 71.992 96.914 -6.776 1.00182.92 O +ANISOU 3546 O ILE A 472 22220 23491 23792 2778 -3598 -3985 O +ATOM 3547 CB ILE A 472 71.979 93.843 -7.518 1.00159.41 C +ANISOU 3547 CB ILE A 472 19318 20653 20599 2393 -3038 -3546 C +ATOM 3548 CG1 ILE A 472 70.708 93.667 -8.341 1.00147.27 C +ANISOU 3548 CG1 ILE A 472 17653 19253 19051 2196 -2745 -3384 C +ATOM 3549 CG2 ILE A 472 71.526 94.090 -6.105 1.00155.95 C +ANISOU 3549 CG2 ILE A 472 19129 20312 19812 2752 -3085 -3637 C +ATOM 3550 CD1 ILE A 472 70.927 92.915 -9.606 1.00135.92 C +ANISOU 3550 CD1 ILE A 472 16097 17752 17794 1929 -2643 -3254 C +ATOM 3551 N ARG A 473 73.812 95.865 -5.996 1.00180.33 N +ANISOU 3551 N ARG A 473 22055 22917 23544 2920 -3920 -4092 N +ATOM 3552 CA ARG A 473 73.860 96.762 -4.877 1.00189.65 C +ANISOU 3552 CA ARG A 473 23415 24034 24610 3307 -4283 -4357 C +ATOM 3553 C ARG A 473 74.328 98.021 -5.558 1.00185.98 C +ANISOU 3553 C ARG A 473 22628 23344 24692 3195 -4530 -4477 C +ATOM 3554 O ARG A 473 73.519 98.885 -5.866 1.00181.76 O +ANISOU 3554 O ARG A 473 22002 22904 24153 3165 -4446 -4474 O +ATOM 3555 CB ARG A 473 74.803 96.287 -3.768 1.00205.24 C +ANISOU 3555 CB ARG A 473 25661 25862 26460 3635 -4629 -4545 C +ATOM 3556 CG ARG A 473 74.468 96.921 -2.433 1.00220.50 C +ANISOU 3556 CG ARG A 473 27955 27814 28011 4171 -4923 -4787 C +ATOM 3557 CD ARG A 473 75.337 96.433 -1.295 1.00232.58 C +ANISOU 3557 CD ARG A 473 29837 29192 29341 4591 -5300 -5003 C +ATOM 3558 NE ARG A 473 76.763 96.602 -1.549 1.00237.46 N +ANISOU 3558 NE ARG A 473 30220 29440 30564 4489 -5773 -5205 N +ATOM 3559 CZ ARG A 473 77.716 95.991 -0.861 1.00240.32 C +ANISOU 3559 CZ ARG A 473 30786 29623 30903 4725 -6098 -5371 C +ATOM 3560 NH1 ARG A 473 77.388 95.172 0.115 1.00241.12 N +ANISOU 3560 NH1 ARG A 473 31370 29900 30344 5100 -5978 -5355 N +ATOM 3561 NH2 ARG A 473 78.988 96.195 -1.159 1.00241.54 N +ANISOU 3561 NH2 ARG A 473 30651 29398 31724 4605 -6518 -5533 N +ATOM 3562 N ASN A 474 75.608 98.073 -5.901 1.00188.74 N +ANISOU 3562 N ASN A 474 22768 23381 25563 3107 -4772 -4534 N +ATOM 3563 CA ASN A 474 76.168 99.264 -6.526 1.00188.61 C +ANISOU 3563 CA ASN A 474 22395 23075 26194 3026 -4977 -4605 C +ATOM 3564 C ASN A 474 75.420 99.892 -7.729 1.00173.98 C +ANISOU 3564 C ASN A 474 20312 21326 24467 2781 -4623 -4414 C +ATOM 3565 O ASN A 474 75.482 101.107 -7.891 1.00176.08 O +ANISOU 3565 O ASN A 474 20374 21426 25104 2827 -4803 -4518 O +ATOM 3566 CB ASN A 474 77.650 99.066 -6.857 1.00199.45 C +ANISOU 3566 CB ASN A 474 23514 24060 28207 2939 -5170 -4595 C +ATOM 3567 CG ASN A 474 78.504 98.809 -5.625 1.00210.23 C +ANISOU 3567 CG ASN A 474 25062 25219 29597 3243 -5689 -4883 C +ATOM 3568 OD1 ASN A 474 78.174 99.240 -4.527 1.00215.26 O +ANISOU 3568 OD1 ASN A 474 25969 25891 29928 3596 -6043 -5160 O +ATOM 3569 ND2 ASN A 474 79.613 98.103 -5.810 1.00212.07 N +ANISOU 3569 ND2 ASN A 474 25176 25222 30179 3148 -5748 -4822 N +ATOM 3570 N ILE A 475 74.722 99.114 -8.562 1.00161.86 N +ANISOU 3570 N ILE A 475 18813 20033 22652 2556 -4165 -4158 N +ATOM 3571 CA ILE A 475 74.022 99.727 -9.709 1.00154.84 C +ANISOU 3571 CA ILE A 475 17755 19216 21861 2390 -3885 -4015 C +ATOM 3572 C ILE A 475 72.785 100.520 -9.312 1.00159.27 C +ANISOU 3572 C ILE A 475 18401 19995 22121 2490 -3891 -4125 C +ATOM 3573 O ILE A 475 72.662 101.687 -9.663 1.00162.60 O +ANISOU 3573 O ILE A 475 18651 20327 22804 2505 -3962 -4186 O +ATOM 3574 CB ILE A 475 73.600 98.727 -10.818 1.00214.93 C +ANISOU 3574 CB ILE A 475 25397 26975 29293 2173 -3475 -3753 C +ATOM 3575 CG1 ILE A 475 74.808 98.227 -11.613 1.00218.74 C +ANISOU 3575 CG1 ILE A 475 25753 27211 30145 2083 -3390 -3585 C +ATOM 3576 CG2 ILE A 475 72.618 99.379 -11.789 1.00210.37 C +ANISOU 3576 CG2 ILE A 475 24743 26509 28681 2097 -3256 -3677 C +ATOM 3577 CD1 ILE A 475 74.446 97.201 -12.664 1.00218.15 C +ANISOU 3577 CD1 ILE A 475 25777 27260 29850 1946 -3056 -3359 C +ATOM 3578 N GLU A 476 71.856 99.893 -8.600 1.00156.45 N +ANISOU 3578 N GLU A 476 18293 19907 21245 2571 -3778 -4120 N +ATOM 3579 CA GLU A 476 70.623 100.594 -8.252 1.00142.72 C +ANISOU 3579 CA GLU A 476 16627 18370 19231 2677 -3720 -4176 C +ATOM 3580 C GLU A 476 70.845 101.560 -7.094 1.00144.41 C +ANISOU 3580 C GLU A 476 16959 18500 19412 3012 -4114 -4440 C +ATOM 3581 O GLU A 476 70.012 102.417 -6.811 1.00142.58 O +ANISOU 3581 O GLU A 476 16768 18380 19024 3141 -4136 -4517 O +ATOM 3582 CB GLU A 476 69.486 99.616 -7.958 1.00128.68 C +ANISOU 3582 CB GLU A 476 15020 16860 17012 2665 -3395 -4018 C +ATOM 3583 CG GLU A 476 69.562 98.905 -6.628 1.00128.73 C +ANISOU 3583 CG GLU A 476 15321 16930 16662 2941 -3433 -4041 C +ATOM 3584 CD GLU A 476 68.465 97.866 -6.484 1.00133.35 C +ANISOU 3584 CD GLU A 476 15992 17719 16955 2900 -3026 -3806 C +ATOM 3585 OE1 GLU A 476 68.285 97.061 -7.422 1.00132.30 O +ANISOU 3585 OE1 GLU A 476 15710 17598 16962 2603 -2816 -3643 O +ATOM 3586 OE2 GLU A 476 67.768 97.860 -5.448 1.00136.37 O +ANISOU 3586 OE2 GLU A 476 16588 18223 17003 3196 -2912 -3773 O +ATOM 3587 N LYS A 477 71.990 101.424 -6.439 1.00148.46 N +ANISOU 3587 N LYS A 477 17534 18788 20087 3179 -4467 -4596 N +ATOM 3588 CA LYS A 477 72.399 102.365 -5.405 1.00154.25 C +ANISOU 3588 CA LYS A 477 18378 19348 20882 3544 -4976 -4907 C +ATOM 3589 C LYS A 477 72.634 103.732 -5.994 1.00159.76 C +ANISOU 3589 C LYS A 477 18754 19833 22117 3467 -5183 -5014 C +ATOM 3590 O LYS A 477 72.568 104.742 -5.292 1.00158.01 O +ANISOU 3590 O LYS A 477 18598 19516 21921 3749 -5568 -5266 O +ATOM 3591 CB LYS A 477 73.667 101.883 -4.706 1.00154.03 C +ANISOU 3591 CB LYS A 477 18446 19057 21022 3730 -5372 -5076 C +ATOM 3592 CG LYS A 477 73.367 100.787 -3.750 1.00149.76 C +ANISOU 3592 CG LYS A 477 18324 18717 19861 3975 -5258 -5042 C +ATOM 3593 CD LYS A 477 74.437 100.554 -2.740 1.00143.39 C +ANISOU 3593 CD LYS A 477 17737 17664 19082 4327 -5762 -5306 C +ATOM 3594 CE LYS A 477 73.739 100.087 -1.488 1.00145.72 C +ANISOU 3594 CE LYS A 477 18569 18186 18613 4805 -5697 -5337 C +ATOM 3595 NZ LYS A 477 74.661 99.556 -0.469 1.00149.42 N +ANISOU 3595 NZ LYS A 477 19366 18470 18936 5206 -6108 -5561 N +ATOM 3596 N THR A 478 72.908 103.757 -7.293 1.00166.45 N +ANISOU 3596 N THR A 478 19271 20589 23384 3124 -4918 -4810 N +ATOM 3597 CA THR A 478 73.186 105.012 -7.968 1.00170.99 C +ANISOU 3597 CA THR A 478 19509 20929 24531 3052 -5023 -4844 C +ATOM 3598 C THR A 478 71.905 105.733 -8.391 1.00172.33 C +ANISOU 3598 C THR A 478 19686 21358 24435 2999 -4780 -4796 C +ATOM 3599 O THR A 478 71.021 105.170 -9.046 1.00163.10 O +ANISOU 3599 O THR A 478 18581 20461 22928 2823 -4356 -4594 O +ATOM 3600 CB THR A 478 74.217 104.856 -9.128 1.00146.93 C +ANISOU 3600 CB THR A 478 16115 17589 22125 2815 -4843 -4626 C +ATOM 3601 OG1 THR A 478 74.873 106.106 -9.369 1.00147.15 O +ANISOU 3601 OG1 THR A 478 15790 17239 22881 2857 -5085 -4705 O +ATOM 3602 CG2 THR A 478 73.562 104.391 -10.425 1.00144.32 C +ANISOU 3602 CG2 THR A 478 15764 17473 21597 2570 -4282 -4318 C +ATOM 3603 N VAL A 479 71.809 106.979 -7.944 1.00177.73 N +ANISOU 3603 N VAL A 479 20309 21929 25291 3181 -5110 -5014 N +ATOM 3604 CA VAL A 479 70.674 107.838 -8.218 1.00175.65 C +ANISOU 3604 CA VAL A 479 20044 21875 24819 3171 -4959 -5013 C +ATOM 3605 C VAL A 479 71.176 109.077 -8.939 1.00177.67 C +ANISOU 3605 C VAL A 479 19928 21830 25749 3101 -5069 -5035 C +ATOM 3606 O VAL A 479 72.353 109.417 -8.840 1.00179.02 O +ANISOU 3606 O VAL A 479 19865 21600 26555 3150 -5387 -5121 O +ATOM 3607 CB VAL A 479 69.983 108.266 -6.909 1.00168.37 C +ANISOU 3607 CB VAL A 479 19442 21113 23418 3524 -5243 -5249 C +ATOM 3608 CG1 VAL A 479 69.008 109.403 -7.169 1.00162.23 C +ANISOU 3608 CG1 VAL A 479 18603 20470 22565 3531 -5176 -5285 C +ATOM 3609 CG2 VAL A 479 69.288 107.080 -6.256 1.00163.89 C +ANISOU 3609 CG2 VAL A 479 19236 20856 22180 3624 -4991 -5142 C +ATOM 3610 N MET A 486 57.931 103.433 -6.150 1.00 92.00 N +ANISOU 3610 N MET A 486 10154 13425 11375 3371 -1523 -3283 N +ATOM 3611 CA MET A 486 56.824 104.104 -5.482 1.00110.61 C +ANISOU 3611 CA MET A 486 12558 15882 13585 3644 -1287 -3161 C +ATOM 3612 C MET A 486 56.182 105.150 -6.389 1.00111.38 C +ANISOU 3612 C MET A 486 12428 16016 13877 3424 -1416 -3308 C +ATOM 3613 O MET A 486 56.000 106.305 -6.002 1.00120.35 O +ANISOU 3613 O MET A 486 13691 17243 14794 3639 -1526 -3430 O +ATOM 3614 CB MET A 486 57.288 104.743 -4.170 1.00120.60 C +ANISOU 3614 CB MET A 486 14253 17221 14347 4174 -1395 -3243 C +ATOM 3615 CG MET A 486 58.405 105.768 -4.316 1.00126.87 C +ANISOU 3615 CG MET A 486 15171 17987 15047 4196 -1944 -3629 C +ATOM 3616 SD MET A 486 58.150 107.169 -3.210 1.00146.78 S +ANISOU 3616 SD MET A 486 18044 20597 17128 4757 -2124 -3782 S +ATOM 3617 CE MET A 486 58.003 106.326 -1.640 1.00102.35 C +ANISOU 3617 CE MET A 486 12883 15002 11003 5391 -1797 -3524 C +ATOM 3618 N GLY A 496 57.154 99.412 -2.065 1.00157.62 N +ANISOU 3618 N GLY A 496 19150 21656 19083 4616 82 -2024 N +ATOM 3619 CA GLY A 496 57.031 99.217 -3.498 1.00158.07 C +ANISOU 3619 CA GLY A 496 18749 21636 19677 3991 -116 -2141 C +ATOM 3620 C GLY A 496 57.664 97.914 -3.942 1.00163.71 C +ANISOU 3620 C GLY A 496 19349 22235 20619 3709 -140 -2093 C +ATOM 3621 O GLY A 496 58.040 97.090 -3.111 1.00167.17 O +ANISOU 3621 O GLY A 496 20009 22652 20858 3970 79 -1915 O +ATOM 3622 N GLU A 497 57.778 97.722 -5.254 1.00166.67 N +ANISOU 3622 N GLU A 497 19413 22530 21383 3222 -403 -2250 N +ATOM 3623 CA GLU A 497 58.431 96.534 -5.792 1.00170.73 C +ANISOU 3623 CA GLU A 497 19840 22933 22098 2955 -485 -2239 C +ATOM 3624 C GLU A 497 59.931 96.621 -5.556 1.00172.64 C +ANISOU 3624 C GLU A 497 20403 23228 21965 3043 -809 -2472 C +ATOM 3625 O GLU A 497 60.589 95.609 -5.311 1.00173.01 O +ANISOU 3625 O GLU A 497 20547 23223 21965 3047 -764 -2395 O +ATOM 3626 CB GLU A 497 58.173 96.394 -7.290 1.00169.62 C +ANISOU 3626 CB GLU A 497 19361 22681 22408 2505 -727 -2374 C +ATOM 3627 CG GLU A 497 56.882 97.012 -7.777 1.00173.11 C +ANISOU 3627 CG GLU A 497 19518 23086 23171 2413 -663 -2350 C +ATOM 3628 CD GLU A 497 56.703 96.840 -9.270 1.00173.61 C +ANISOU 3628 CD GLU A 497 19329 23013 23621 2054 -974 -2531 C +ATOM 3629 OE1 GLU A 497 57.597 96.241 -9.908 1.00170.78 O +ANISOU 3629 OE1 GLU A 497 19040 22600 23250 1901 -1202 -2647 O +ATOM 3630 OE2 GLU A 497 55.672 97.300 -9.805 1.00174.73 O +ANISOU 3630 OE2 GLU A 497 19233 23093 24064 1967 -999 -2559 O +ATOM 3631 N ILE A 498 60.466 97.836 -5.652 1.00171.44 N +ANISOU 3631 N ILE A 498 20381 23149 21608 3107 -1147 -2757 N +ATOM 3632 CA ILE A 498 61.883 98.078 -5.403 1.00167.93 C +ANISOU 3632 CA ILE A 498 20186 22695 20926 3210 -1503 -2995 C +ATOM 3633 C ILE A 498 62.251 97.620 -4.004 1.00173.82 C +ANISOU 3633 C ILE A 498 21298 23465 21280 3659 -1379 -2903 C +ATOM 3634 O ILE A 498 63.315 97.034 -3.789 1.00168.12 O +ANISOU 3634 O ILE A 498 20732 22684 20462 3692 -1544 -2980 O +ATOM 3635 CB ILE A 498 62.227 99.564 -5.520 1.00165.53 C +ANISOU 3635 CB ILE A 498 19934 22420 20540 3287 -1855 -3283 C +ATOM 3636 CG1 ILE A 498 61.848 100.100 -6.901 1.00171.37 C +ANISOU 3636 CG1 ILE A 498 20360 23137 21618 2911 -1947 -3365 C +ATOM 3637 CG2 ILE A 498 63.706 99.798 -5.239 1.00153.61 C +ANISOU 3637 CG2 ILE A 498 18613 20820 18931 3398 -2256 -3525 C +ATOM 3638 CD1 ILE A 498 61.891 101.605 -6.996 1.00174.73 C +ANISOU 3638 CD1 ILE A 498 20793 23594 22004 2996 -2195 -3587 C +ATOM 3639 N SER A 499 61.362 97.890 -3.054 1.00187.32 N +ANISOU 3639 N SER A 499 23169 25252 22753 4049 -1074 -2727 N +ATOM 3640 CA SER A 499 61.558 97.444 -1.683 1.00198.47 C +ANISOU 3640 CA SER A 499 24999 26682 23729 4594 -880 -2593 C +ATOM 3641 C SER A 499 61.611 95.926 -1.651 1.00206.95 C +ANISOU 3641 C SER A 499 26003 27687 24943 4481 -548 -2315 C +ATOM 3642 O SER A 499 62.302 95.334 -0.823 1.00211.11 O +ANISOU 3642 O SER A 499 26867 28195 25151 4806 -533 -2293 O +ATOM 3643 CB SER A 499 60.435 97.952 -0.780 1.00200.16 C +ANISOU 3643 CB SER A 499 25385 26976 23690 5064 -498 -2368 C +ATOM 3644 OG SER A 499 60.635 97.541 0.556 1.00203.12 O +ANISOU 3644 OG SER A 499 26244 27359 23574 5697 -286 -2224 O +ATOM 3645 N ASP A 500 60.877 95.300 -2.564 1.00209.43 N +ANISOU 3645 N ASP A 500 25883 27938 25751 4040 -320 -2123 N +ATOM 3646 CA ASP A 500 60.862 93.851 -2.655 1.00212.36 C +ANISOU 3646 CA ASP A 500 26120 28207 26361 3883 -39 -1865 C +ATOM 3647 C ASP A 500 62.097 93.307 -3.366 1.00203.21 C +ANISOU 3647 C ASP A 500 24946 26999 25265 3557 -426 -2093 C +ATOM 3648 O ASP A 500 62.511 92.195 -3.092 1.00204.96 O +ANISOU 3648 O ASP A 500 25238 27165 25472 3573 -286 -1954 O +ATOM 3649 CB ASP A 500 59.580 93.355 -3.335 1.00221.23 C +ANISOU 3649 CB ASP A 500 26765 29217 28075 3573 287 -1593 C +ATOM 3650 CG ASP A 500 58.346 93.583 -2.486 1.00233.55 C +ANISOU 3650 CG ASP A 500 28310 30773 29657 3938 816 -1243 C +ATOM 3651 OD1 ASP A 500 58.502 93.807 -1.272 1.00239.09 O +ANISOU 3651 OD1 ASP A 500 29432 31558 29852 4492 1029 -1137 O +ATOM 3652 OD2 ASP A 500 57.226 93.532 -3.034 1.00237.24 O +ANISOU 3652 OD2 ASP A 500 28355 31128 30656 3709 1011 -1072 O +ATOM 3653 N ILE A 501 62.692 94.094 -4.258 1.00192.67 N +ANISOU 3653 N ILE A 501 23525 25673 24008 3292 -875 -2413 N +ATOM 3654 CA ILE A 501 63.864 93.633 -5.007 1.00181.71 C +ANISOU 3654 CA ILE A 501 22108 24215 22719 3006 -1195 -2587 C +ATOM 3655 C ILE A 501 65.165 93.699 -4.196 1.00170.68 C +ANISOU 3655 C ILE A 501 21064 22814 20972 3287 -1450 -2764 C +ATOM 3656 O ILE A 501 65.940 92.735 -4.173 1.00164.70 O +ANISOU 3656 O ILE A 501 20376 21999 20202 3222 -1476 -2736 O +ATOM 3657 CB ILE A 501 64.023 94.385 -6.353 1.00138.03 C +ANISOU 3657 CB ILE A 501 16341 18649 17453 2657 -1507 -2802 C +ATOM 3658 CG1 ILE A 501 63.385 93.589 -7.491 1.00130.33 C +ANISOU 3658 CG1 ILE A 501 15061 17587 16872 2296 -1411 -2683 C +ATOM 3659 CG2 ILE A 501 65.491 94.642 -6.682 1.00137.98 C +ANISOU 3659 CG2 ILE A 501 16437 18581 17410 2596 -1883 -3037 C +ATOM 3660 CD1 ILE A 501 61.877 93.516 -7.426 1.00127.50 C +ANISOU 3660 CD1 ILE A 501 14480 17217 16748 2292 -1111 -2482 C +ATOM 3661 N HIS A 502 65.396 94.829 -3.532 1.00164.00 N +ANISOU 3661 N HIS A 502 20439 22007 19869 3613 -1676 -2964 N +ATOM 3662 CA HIS A 502 66.603 95.022 -2.737 1.00157.69 C +ANISOU 3662 CA HIS A 502 19968 21147 18800 3931 -2029 -3195 C +ATOM 3663 C HIS A 502 66.627 94.018 -1.594 1.00162.64 C +ANISOU 3663 C HIS A 502 20933 21795 19069 4322 -1761 -3012 C +ATOM 3664 O HIS A 502 67.677 93.496 -1.229 1.00164.35 O +ANISOU 3664 O HIS A 502 21348 21935 19163 4433 -1971 -3125 O +ATOM 3665 CB HIS A 502 66.654 96.452 -2.195 1.00150.83 C +ANISOU 3665 CB HIS A 502 19272 20282 17755 4264 -2351 -3452 C +ATOM 3666 CG HIS A 502 67.989 97.117 -2.348 1.00143.78 C +ANISOU 3666 CG HIS A 502 18387 19223 17019 4248 -2929 -3804 C +ATOM 3667 ND1 HIS A 502 68.672 97.155 -3.544 1.00137.00 N +ANISOU 3667 ND1 HIS A 502 17193 18253 16609 3785 -3096 -3872 N +ATOM 3668 CD2 HIS A 502 68.759 97.787 -1.457 1.00140.15 C +ANISOU 3668 CD2 HIS A 502 18217 18647 16387 4674 -3387 -4099 C +ATOM 3669 CE1 HIS A 502 69.807 97.814 -3.383 1.00131.33 C +ANISOU 3669 CE1 HIS A 502 16503 17343 16055 3893 -3583 -4155 C +ATOM 3670 NE2 HIS A 502 69.883 98.208 -2.125 1.00130.34 N +ANISOU 3670 NE2 HIS A 502 16741 17200 15583 4416 -3815 -4326 N +ATOM 3671 N THR A 503 65.450 93.751 -1.039 1.00163.37 N +ANISOU 3671 N THR A 503 21080 21971 19022 4552 -1268 -2705 N +ATOM 3672 CA THR A 503 65.295 92.771 0.033 1.00163.31 C +ANISOU 3672 CA THR A 503 21384 21972 18696 4974 -872 -2437 C +ATOM 3673 C THR A 503 65.393 91.327 -0.475 1.00151.49 C +ANISOU 3673 C THR A 503 19659 20415 17484 4610 -614 -2206 C +ATOM 3674 O THR A 503 65.955 90.464 0.198 1.00146.11 O +ANISOU 3674 O THR A 503 19247 19705 16563 4853 -520 -2130 O +ATOM 3675 CB THR A 503 63.956 92.972 0.783 1.00170.09 C +ANISOU 3675 CB THR A 503 22342 22899 19387 5379 -334 -2106 C +ATOM 3676 OG1 THR A 503 64.026 94.162 1.576 1.00176.61 O +ANISOU 3676 OG1 THR A 503 23551 23775 19778 5902 -585 -2325 O +ATOM 3677 CG2 THR A 503 63.645 91.790 1.693 1.00171.53 C +ANISOU 3677 CG2 THR A 503 22747 23054 19374 5760 235 -1707 C +ATOM 3678 N LYS A 504 64.865 91.071 -1.669 1.00141.41 N +ANISOU 3678 N LYS A 504 17911 19106 16711 4058 -541 -2117 N +ATOM 3679 CA LYS A 504 64.918 89.730 -2.251 1.00138.96 C +ANISOU 3679 CA LYS A 504 17368 18711 16719 3706 -369 -1930 C +ATOM 3680 C LYS A 504 66.335 89.382 -2.646 1.00142.04 C +ANISOU 3680 C LYS A 504 17848 19062 17058 3520 -779 -2178 C +ATOM 3681 O LYS A 504 66.762 88.230 -2.559 1.00134.46 O +ANISOU 3681 O LYS A 504 16927 18053 16108 3463 -666 -2057 O +ATOM 3682 CB LYS A 504 64.010 89.614 -3.477 1.00129.82 C +ANISOU 3682 CB LYS A 504 15721 17488 16116 3223 -303 -1839 C +ATOM 3683 CG LYS A 504 62.585 89.222 -3.164 1.00130.75 C +ANISOU 3683 CG LYS A 504 15616 17544 16518 3307 225 -1458 C +ATOM 3684 N LEU A 505 67.053 90.395 -3.100 1.00138.41 N +ANISOU 3684 N LEU A 505 17394 18602 16593 3427 -1237 -2505 N +ATOM 3685 CA LEU A 505 68.435 90.224 -3.458 1.00120.29 C +ANISOU 3685 CA LEU A 505 15154 16230 14322 3285 -1619 -2726 C +ATOM 3686 C LEU A 505 69.260 89.889 -2.223 1.00124.70 C +ANISOU 3686 C LEU A 505 16126 16770 14484 3724 -1710 -2800 C +ATOM 3687 O LEU A 505 70.166 89.052 -2.259 1.00124.02 O +ANISOU 3687 O LEU A 505 16106 16619 14396 3643 -1808 -2823 O +ATOM 3688 CB LEU A 505 68.966 91.499 -4.066 1.00109.42 C +ANISOU 3688 CB LEU A 505 13673 14807 13094 3171 -2036 -3016 C +ATOM 3689 CG LEU A 505 70.386 91.097 -4.404 1.00128.61 C +ANISOU 3689 CG LEU A 505 16120 17111 15635 3034 -2336 -3157 C +ATOM 3690 CD1 LEU A 505 70.509 91.048 -5.920 1.00141.22 C +ANISOU 3690 CD1 LEU A 505 17393 18648 17616 2580 -2370 -3131 C +ATOM 3691 CD2 LEU A 505 71.441 91.946 -3.655 1.00114.58 C +ANISOU 3691 CD2 LEU A 505 14554 15224 13758 3350 -2784 -3462 C +ATOM 3692 N LEU A 506 68.951 90.579 -1.132 1.00130.40 N +ANISOU 3692 N LEU A 506 17159 17539 14847 4233 -1705 -2854 N +ATOM 3693 CA LEU A 506 69.612 90.336 0.139 1.00131.63 C +ANISOU 3693 CA LEU A 506 17798 17665 14549 4786 -1814 -2947 C +ATOM 3694 C LEU A 506 69.501 88.865 0.507 1.00144.65 C +ANISOU 3694 C LEU A 506 19548 19330 16080 4841 -1380 -2638 C +ATOM 3695 O LEU A 506 70.448 88.287 1.024 1.00156.36 O +ANISOU 3695 O LEU A 506 21304 20754 17351 5038 -1550 -2741 O +ATOM 3696 CB LEU A 506 69.008 91.206 1.240 1.00120.17 C +ANISOU 3696 CB LEU A 506 16713 16270 12675 5409 -1772 -2980 C +ATOM 3697 N ARG A 507 68.351 88.260 0.214 1.00146.01 N +ANISOU 3697 N ARG A 507 19470 19552 16453 4658 -839 -2263 N +ATOM 3698 CA ARG A 507 68.159 86.831 0.443 1.00152.26 C +ANISOU 3698 CA ARG A 507 20261 20320 17271 4649 -394 -1930 C +ATOM 3699 C ARG A 507 69.164 86.004 -0.360 1.00145.14 C +ANISOU 3699 C ARG A 507 19199 19352 16597 4200 -653 -2042 C +ATOM 3700 O ARG A 507 69.471 84.873 0.007 1.00142.95 O +ANISOU 3700 O ARG A 507 19044 19045 16224 4273 -450 -1882 O +ATOM 3701 CB ARG A 507 66.724 86.401 0.111 1.00161.16 C +ANISOU 3701 CB ARG A 507 21023 21434 18777 4463 165 -1523 C +ATOM 3702 CG ARG A 507 65.661 86.975 1.046 1.00177.63 C +ANISOU 3702 CG ARG A 507 23283 23565 20645 4978 585 -1290 C +ATOM 3703 CD ARG A 507 64.263 86.468 0.696 1.00187.68 C +ANISOU 3703 CD ARG A 507 24111 24757 22442 4769 1148 -857 C +ATOM 3704 NE ARG A 507 63.229 87.082 1.527 1.00198.88 N +ANISOU 3704 NE ARG A 507 25661 26202 23704 5259 1588 -600 N +ATOM 3705 CZ ARG A 507 61.923 86.883 1.368 1.00205.71 C +ANISOU 3705 CZ ARG A 507 26137 26967 25058 5169 2095 -210 C +ATOM 3706 NH1 ARG A 507 61.484 86.084 0.406 1.00207.33 N +ANISOU 3706 NH1 ARG A 507 25797 27020 25959 4610 2159 -75 N +ATOM 3707 NH2 ARG A 507 61.055 87.485 2.171 1.00208.11 N +ANISOU 3707 NH2 ARG A 507 26596 27293 25185 5668 2517 41 N +ATOM 3708 N LEU A 508 69.681 86.579 -1.445 1.00134.19 N +ANISOU 3708 N LEU A 508 17555 17933 15496 3776 -1072 -2294 N +ATOM 3709 CA LEU A 508 70.654 85.888 -2.287 1.00125.06 C +ANISOU 3709 CA LEU A 508 16259 16704 14555 3385 -1304 -2382 C +ATOM 3710 C LEU A 508 72.070 85.983 -1.730 1.00133.75 C +ANISOU 3710 C LEU A 508 17660 17739 15419 3609 -1705 -2655 C +ATOM 3711 O LEU A 508 72.775 84.975 -1.650 1.00132.42 O +ANISOU 3711 O LEU A 508 17581 17530 15202 3562 -1700 -2615 O +ATOM 3712 CB LEU A 508 70.606 86.404 -3.726 1.00112.64 C +ANISOU 3712 CB LEU A 508 14312 15095 13392 2907 -1513 -2482 C +ATOM 3713 CG LEU A 508 69.271 86.186 -4.436 1.00113.17 C +ANISOU 3713 CG LEU A 508 14056 15174 13769 2653 -1215 -2260 C +ATOM 3714 CD1 LEU A 508 69.459 86.184 -5.945 1.00106.22 C +ANISOU 3714 CD1 LEU A 508 12898 14225 13237 2216 -1432 -2343 C +ATOM 3715 CD2 LEU A 508 68.613 84.894 -3.968 1.00117.32 C +ANISOU 3715 CD2 LEU A 508 14560 15678 14341 2703 -779 -1932 C +ATOM 3716 N SER A 509 72.491 87.188 -1.355 1.00130.72 N +ANISOU 3716 N SER A 509 17414 17317 14936 3856 -2085 -2944 N +ATOM 3717 CA SER A 509 73.767 87.347 -0.663 1.00136.66 C +ANISOU 3717 CA SER A 509 18457 17948 15519 4156 -2531 -3236 C +ATOM 3718 C SER A 509 73.698 86.583 0.646 1.00143.40 C +ANISOU 3718 C SER A 509 19773 18845 15866 4687 -2319 -3138 C +ATOM 3719 O SER A 509 74.680 85.977 1.082 1.00138.35 O +ANISOU 3719 O SER A 509 19358 18121 15090 4839 -2521 -3256 O +ATOM 3720 CB SER A 509 74.089 88.820 -0.410 1.00130.15 C +ANISOU 3720 CB SER A 509 17685 17028 14738 4382 -3008 -3572 C +ATOM 3721 OG SER A 509 74.991 89.319 -1.384 1.00125.27 O +ANISOU 3721 OG SER A 509 16739 16248 14609 4003 -3376 -3749 O +ATOM 3722 N SER A 510 72.520 86.615 1.263 1.00144.65 N +ANISOU 3722 N SER A 510 20078 19123 15761 4999 -1878 -2899 N +ATOM 3723 CA SER A 510 72.236 85.777 2.417 1.00148.97 C +ANISOU 3723 CA SER A 510 21044 19713 15846 5526 -1487 -2677 C +ATOM 3724 C SER A 510 72.424 84.315 2.046 1.00145.48 C +ANISOU 3724 C SER A 510 20455 19266 15554 5204 -1182 -2426 C +ATOM 3725 O SER A 510 73.001 83.552 2.811 1.00140.49 O +ANISOU 3725 O SER A 510 20177 18606 14598 5539 -1145 -2415 O +ATOM 3726 CB SER A 510 70.807 85.999 2.911 1.00149.05 C +ANISOU 3726 CB SER A 510 21111 19824 15699 5832 -930 -2348 C +ATOM 3727 OG SER A 510 70.346 84.882 3.643 1.00147.27 O +ANISOU 3727 OG SER A 510 21097 19617 15240 6154 -337 -1962 O +ATOM 3728 N SER A 511 71.946 83.946 0.858 1.00139.39 N +ANISOU 3728 N SER A 511 19184 18508 15269 4583 -1004 -2249 N +ATOM 3729 CA SER A 511 72.011 82.573 0.365 1.00129.68 C +ANISOU 3729 CA SER A 511 17763 17254 14255 4236 -745 -2013 C +ATOM 3730 C SER A 511 73.437 82.171 0.006 1.00129.30 C +ANISOU 3730 C SER A 511 17762 17135 14232 4035 -1175 -2258 C +ATOM 3731 O SER A 511 73.792 80.991 0.047 1.00109.17 O +ANISOU 3731 O SER A 511 15254 14565 11659 3957 -1019 -2119 O +ATOM 3732 CB SER A 511 71.108 82.416 -0.862 1.00125.40 C +ANISOU 3732 CB SER A 511 16701 16703 14243 3684 -564 -1828 C +ATOM 3733 OG SER A 511 71.167 81.106 -1.394 1.00137.08 O +ANISOU 3733 OG SER A 511 17990 18125 15969 3359 -392 -1635 O +ATOM 3734 N GLN A 512 74.247 83.164 -0.347 1.00131.12 N +ANISOU 3734 N GLN A 512 17958 17304 14560 3957 -1699 -2603 N +ATOM 3735 CA GLN A 512 75.621 82.941 -0.774 1.00120.52 C +ANISOU 3735 CA GLN A 512 16587 15845 13361 3755 -2110 -2821 C +ATOM 3736 C GLN A 512 76.508 82.796 0.431 1.00123.24 C +ANISOU 3736 C GLN A 512 17385 16120 13322 4264 -2359 -3023 C +ATOM 3737 O GLN A 512 77.569 82.174 0.385 1.00128.94 O +ANISOU 3737 O GLN A 512 18162 16749 14081 4188 -2573 -3124 O +ATOM 3738 CB GLN A 512 76.096 84.150 -1.546 1.00118.44 C +ANISOU 3738 CB GLN A 512 16077 15483 13440 3537 -2531 -3073 C +ATOM 3739 CG GLN A 512 76.798 83.822 -2.807 1.00125.91 C +ANISOU 3739 CG GLN A 512 16711 16343 14787 3048 -2644 -3057 C +ATOM 3740 CD GLN A 512 76.915 85.020 -3.690 1.00137.22 C +ANISOU 3740 CD GLN A 512 17859 17690 16589 2843 -2877 -3186 C +ATOM 3741 OE1 GLN A 512 77.456 86.052 -3.281 1.00153.03 O +ANISOU 3741 OE1 GLN A 512 19904 19568 18672 3053 -3245 -3442 O +ATOM 3742 NE2 GLN A 512 76.353 84.922 -4.897 1.00128.62 N +ANISOU 3742 NE2 GLN A 512 16487 16643 15739 2470 -2678 -3017 N +ATOM 3743 N GLY A 513 76.073 83.422 1.510 1.00128.93 N +ANISOU 3743 N GLY A 513 18453 16869 13665 4826 -2362 -3100 N +ATOM 3744 CA GLY A 513 76.767 83.309 2.761 1.00135.31 C +ANISOU 3744 CA GLY A 513 19790 17602 14021 5449 -2610 -3308 C +ATOM 3745 C GLY A 513 76.597 81.908 3.295 1.00133.10 C +ANISOU 3745 C GLY A 513 19748 17398 13425 5620 -2132 -3010 C +ATOM 3746 O GLY A 513 77.464 81.407 3.988 1.00135.48 O +ANISOU 3746 O GLY A 513 20407 17622 13448 5952 -2344 -3163 O +ATOM 3747 N THR A 514 75.478 81.270 2.971 1.00130.00 N +ANISOU 3747 N THR A 514 19139 17128 13128 5402 -1499 -2584 N +ATOM 3748 CA THR A 514 75.252 79.899 3.409 1.00136.05 C +ANISOU 3748 CA THR A 514 20053 17932 13707 5525 -990 -2248 C +ATOM 3749 C THR A 514 76.125 78.980 2.571 1.00136.91 C +ANISOU 3749 C THR A 514 19914 17993 14111 4991 -1151 -2279 C +ATOM 3750 O THR A 514 76.451 77.859 2.971 1.00136.85 O +ANISOU 3750 O THR A 514 20093 17981 13923 5102 -944 -2139 O +ATOM 3751 CB THR A 514 73.784 79.475 3.234 1.00141.83 C +ANISOU 3751 CB THR A 514 20522 18734 14631 5408 -287 -1768 C +ATOM 3752 OG1 THR A 514 73.591 78.921 1.927 1.00142.93 O +ANISOU 3752 OG1 THR A 514 20113 18858 15336 4676 -233 -1640 O +ATOM 3753 CG2 THR A 514 72.861 80.659 3.413 1.00145.09 C +ANISOU 3753 CG2 THR A 514 20916 19192 15018 5620 -214 -1761 C +ATOM 3754 N ILE A 515 76.491 79.473 1.394 1.00129.08 N +ANISOU 3754 N ILE A 515 18518 16960 13565 4442 -1494 -2442 N +ATOM 3755 CA ILE A 515 77.327 78.735 0.468 1.00119.39 C +ANISOU 3755 CA ILE A 515 17053 15677 12633 3951 -1657 -2465 C +ATOM 3756 C ILE A 515 78.787 78.796 0.895 1.00127.05 C +ANISOU 3756 C ILE A 515 18275 16524 13475 4143 -2161 -2798 C +ATOM 3757 O ILE A 515 79.482 77.778 0.906 1.00128.44 O +ANISOU 3757 O ILE A 515 18530 16671 13600 4065 -2153 -2760 O +ATOM 3758 CB ILE A 515 77.220 79.308 -0.945 1.00110.42 C +ANISOU 3758 CB ILE A 515 15452 14516 11987 3401 -1815 -2500 C +ATOM 3759 CG1 ILE A 515 75.801 79.150 -1.481 1.00109.39 C +ANISOU 3759 CG1 ILE A 515 15038 14466 12060 3177 -1388 -2203 C +ATOM 3760 CG2 ILE A 515 78.168 78.587 -1.861 1.00112.80 C +ANISOU 3760 CG2 ILE A 515 15581 14743 12533 2997 -1979 -2516 C +ATOM 3761 CD1 ILE A 515 75.570 79.879 -2.780 1.00110.01 C +ANISOU 3761 CD1 ILE A 515 14740 14519 12538 2759 -1561 -2268 C +ATOM 3762 N GLU A 516 79.240 79.996 1.247 1.00122.76 N +ANISOU 3762 N GLU A 516 17837 15878 12927 4400 -2627 -3132 N +ATOM 3763 CA GLU A 516 80.636 80.218 1.589 1.00124.18 C +ANISOU 3763 CA GLU A 516 18172 15860 13149 4571 -3208 -3493 C +ATOM 3764 C GLU A 516 81.099 79.274 2.681 1.00126.09 C +ANISOU 3764 C GLU A 516 18894 16095 12918 5029 -3183 -3522 C +ATOM 3765 O GLU A 516 82.117 78.595 2.539 1.00116.84 O +ANISOU 3765 O GLU A 516 17721 14825 11848 4893 -3381 -3605 O +ATOM 3766 CB GLU A 516 80.863 81.656 2.046 1.00135.21 C +ANISOU 3766 CB GLU A 516 19658 17112 14603 4907 -3722 -3854 C +ATOM 3767 CG GLU A 516 82.315 82.045 1.962 1.00146.41 C +ANISOU 3767 CG GLU A 516 20992 18238 16400 4885 -4381 -4215 C +ATOM 3768 CD GLU A 516 82.865 81.775 0.582 1.00151.28 C +ANISOU 3768 CD GLU A 516 21100 18789 17590 4220 -4329 -4073 C +ATOM 3769 OE1 GLU A 516 82.373 82.413 -0.367 1.00146.52 O +ANISOU 3769 OE1 GLU A 516 20133 18221 17316 3867 -4198 -3957 O +ATOM 3770 OE2 GLU A 516 83.763 80.917 0.441 1.00154.24 O +ANISOU 3770 OE2 GLU A 516 21471 19078 18055 4089 -4397 -4065 O +END diff --git a/examples/testdata/4IM2_missing_noid.pdb b/examples/testdata/4IM2_missing_noid.pdb new file mode 100644 index 0000000..5a5ef94 --- /dev/null +++ b/examples/testdata/4IM2_missing_noid.pdb @@ -0,0 +1,524 @@ +TITLE STRUCTURE OF TANK-BINDING KINASE 1 (Truncated test file) +ATOM 3510 N LEU A 468 76.337 90.332 -7.628 1.00168.53 N +ANISOU 3510 N LEU A 468 19760 15191 29082 5189 1248 -1702 N +ATOM 3511 CA LEU A 468 75.576 90.788 -6.476 1.00181.60 C +ANISOU 3511 CA LEU A 468 21073 16927 30998 5158 1421 -2051 C +ATOM 3512 C LEU A 468 76.285 91.971 -5.836 1.00196.57 C +ANISOU 3512 C LEU A 468 23029 18636 33021 5053 1667 -2229 C +ATOM 3513 O LEU A 468 75.727 93.067 -5.733 1.00197.97 O +ANISOU 3513 O LEU A 468 23115 18581 33523 5166 1662 -2304 O +ATOM 3514 CB LEU A 468 75.409 89.671 -5.449 1.00173.72 C +ANISOU 3514 CB LEU A 468 19829 16340 29836 4981 1593 -2304 C +ATOM 3515 CG LEU A 468 74.099 88.882 -5.420 1.00170.58 C +ANISOU 3515 CG LEU A 468 19142 16142 29529 5074 1449 -2345 C +ATOM 3516 CD1 LEU A 468 74.023 87.940 -6.581 1.00167.98 C +ANISOU 3516 CD1 LEU A 468 18951 15858 29015 5180 1156 -2025 C +ATOM 3517 CD2 LEU A 468 73.988 88.096 -4.145 1.00165.16 C +ANISOU 3517 CD2 LEU A 468 18217 15818 28720 4865 1706 -2656 C +ATOM 3518 N ASP A 469 77.529 91.753 -5.429 1.00208.80 N +ANISOU 3518 N ASP A 469 24731 20282 34322 4836 1875 -2296 N +ATOM 3519 CA ASP A 469 78.267 92.785 -4.720 1.00223.11 C +ANISOU 3519 CA ASP A 469 26577 21960 36233 4701 2123 -2500 C +ATOM 3520 C ASP A 469 78.653 93.973 -5.599 1.00231.96 C +ANISOU 3520 C ASP A 469 27954 22654 37525 4817 2037 -2283 C +ATOM 3521 O ASP A 469 78.718 95.100 -5.118 1.00235.71 O +ANISOU 3521 O ASP A 469 28377 22940 38242 4798 2175 -2449 O +ATOM 3522 CB ASP A 469 79.506 92.197 -4.057 1.00224.50 C +ANISOU 3522 CB ASP A 469 26841 22370 36089 4433 2350 -2633 C +ATOM 3523 CG ASP A 469 79.748 92.767 -2.679 1.00229.51 C +ANISOU 3523 CG ASP A 469 27303 23107 36794 4254 2637 -3018 C +ATOM 3524 OD1 ASP A 469 79.958 93.992 -2.564 1.00232.36 O +ANISOU 3524 OD1 ASP A 469 27695 23203 37387 4262 2718 -3093 O +ATOM 3525 OD2 ASP A 469 79.751 91.979 -1.709 1.00229.48 O +ANISOU 3525 OD2 ASP A 469 27145 23450 36598 4098 2779 -3242 O +ATOM 3526 N PHE A 470 78.904 93.735 -6.882 1.00233.88 N +ANISOU 3526 N PHE A 470 28481 22742 37641 4931 1813 -1912 N +ATOM 3527 CA PHE A 470 79.292 94.831 -7.766 1.00237.73 C +ANISOU 3527 CA PHE A 470 29252 22819 38256 5033 1733 -1677 C +ATOM 3528 C PHE A 470 78.103 95.470 -8.467 1.00232.15 C +ANISOU 3528 C PHE A 470 28512 21868 37828 5322 1470 -1512 C +ATOM 3529 O PHE A 470 78.021 96.691 -8.532 1.00230.69 O +ANISOU 3529 O PHE A 470 28371 21372 37909 5402 1493 -1517 O +ATOM 3530 CB PHE A 470 80.344 94.379 -8.784 1.00242.99 C +ANISOU 3530 CB PHE A 470 30297 23410 38616 4976 1661 -1357 C +ATOM 3531 CG PHE A 470 80.663 95.388 -9.839 1.00251.53 C +ANISOU 3531 CG PHE A 470 31709 24074 39788 5089 1550 -1064 C +ATOM 3532 CD1 PHE A 470 81.658 96.315 -9.620 1.00252.90 C +ANISOU 3532 CD1 PHE A 470 32021 24036 40032 4942 1771 -1133 C +ATOM 3533 CD2 PHE A 470 80.005 95.389 -11.059 1.00255.02 C +ANISOU 3533 CD2 PHE A 470 32335 24339 40221 5330 1225 -715 C +ATOM 3534 CE1 PHE A 470 81.981 97.242 -10.575 1.00254.75 C +ANISOU 3534 CE1 PHE A 470 32569 23879 40344 5028 1688 -862 C +ATOM 3535 CE2 PHE A 470 80.321 96.320 -12.027 1.00256.76 C +ANISOU 3535 CE2 PHE A 470 32894 24173 40491 5427 1126 -433 C +ATOM 3536 CZ PHE A 470 81.313 97.248 -11.784 1.00256.57 C +ANISOU 3536 CZ PHE A 470 33006 23929 40550 5272 1365 -504 C +ATOM 3537 N CYS A 471 77.190 94.665 -8.997 1.00176.88 N +ANISOU 3537 N CYS A 471 20955 21812 24441 2225 -3821 -3711 N +ATOM 3538 CA CYS A 471 76.124 95.233 -9.815 1.00176.41 C +ANISOU 3538 CA CYS A 471 20820 21906 24301 2124 -3576 -3614 C +ATOM 3539 C CYS A 471 74.868 95.631 -9.050 1.00176.82 C +ANISOU 3539 C CYS A 471 21026 22206 23952 2247 -3588 -3734 C +ATOM 3540 O CYS A 471 74.632 96.811 -8.854 1.00178.66 O +ANISOU 3540 O CYS A 471 21175 22393 24314 2353 -3749 -3873 O +ATOM 3541 CB CYS A 471 75.805 94.346 -11.019 1.00173.95 C +ANISOU 3541 CB CYS A 471 20521 21694 23877 1925 -3217 -3359 C +ATOM 3542 SG CYS A 471 76.954 94.571 -12.398 1.00273.04 S +ANISOU 3542 SG CYS A 471 32850 33934 36957 1863 -3075 -3146 S +ATOM 3543 N ILE A 472 74.068 94.670 -8.603 1.00173.50 N +ANISOU 3543 N ILE A 472 20813 22023 23085 2253 -3402 -3662 N +ATOM 3544 CA ILE A 472 72.771 95.033 -8.022 1.00171.09 C +ANISOU 3544 CA ILE A 472 20616 21936 22453 2374 -3307 -3694 C +ATOM 3545 C ILE A 472 72.832 96.022 -6.874 1.00177.82 C +ANISOU 3545 C ILE A 472 21591 22750 23222 2698 -3611 -3931 C +ATOM 3546 O ILE A 472 71.992 96.914 -6.776 1.00182.92 O +ANISOU 3546 O ILE A 472 22220 23491 23792 2778 -3598 -3985 O +ATOM 3547 CB ILE A 472 71.979 93.843 -7.518 1.00159.41 C +ANISOU 3547 CB ILE A 472 19318 20653 20599 2393 -3038 -3546 C +ATOM 3548 CG1 ILE A 472 70.708 93.667 -8.341 1.00147.27 C +ANISOU 3548 CG1 ILE A 472 17653 19253 19051 2196 -2745 -3384 C +ATOM 3549 CG2 ILE A 472 71.526 94.090 -6.105 1.00155.95 C +ANISOU 3549 CG2 ILE A 472 19129 20312 19812 2752 -3085 -3637 C +ATOM 3550 CD1 ILE A 472 70.927 92.915 -9.606 1.00135.92 C +ANISOU 3550 CD1 ILE A 472 16097 17752 17794 1929 -2643 -3254 C +ATOM 3551 N ARG A 473 73.812 95.865 -5.996 1.00180.33 N +ANISOU 3551 N ARG A 473 22055 22917 23544 2920 -3920 -4092 N +ATOM 3552 CA ARG A 473 73.860 96.762 -4.877 1.00189.65 C +ANISOU 3552 CA ARG A 473 23415 24034 24610 3307 -4283 -4357 C +ATOM 3553 C ARG A 473 74.328 98.021 -5.558 1.00185.98 C +ANISOU 3553 C ARG A 473 22628 23344 24692 3195 -4530 -4477 C +ATOM 3554 O ARG A 473 73.519 98.885 -5.866 1.00181.76 O +ANISOU 3554 O ARG A 473 22002 22904 24153 3165 -4446 -4474 O +ATOM 3555 CB ARG A 473 74.803 96.287 -3.768 1.00205.24 C +ANISOU 3555 CB ARG A 473 25661 25862 26460 3635 -4629 -4545 C +ATOM 3556 CG ARG A 473 74.468 96.921 -2.433 1.00220.50 C +ANISOU 3556 CG ARG A 473 27955 27814 28011 4171 -4923 -4787 C +ATOM 3557 CD ARG A 473 75.337 96.433 -1.295 1.00232.58 C +ANISOU 3557 CD ARG A 473 29837 29192 29341 4591 -5300 -5003 C +ATOM 3558 NE ARG A 473 76.763 96.602 -1.549 1.00237.46 N +ANISOU 3558 NE ARG A 473 30220 29440 30564 4489 -5773 -5205 N +ATOM 3559 CZ ARG A 473 77.716 95.991 -0.861 1.00240.32 C +ANISOU 3559 CZ ARG A 473 30786 29623 30903 4725 -6098 -5371 C +ATOM 3560 NH1 ARG A 473 77.388 95.172 0.115 1.00241.12 N +ANISOU 3560 NH1 ARG A 473 31370 29900 30344 5100 -5978 -5355 N +ATOM 3561 NH2 ARG A 473 78.988 96.195 -1.159 1.00241.54 N +ANISOU 3561 NH2 ARG A 473 30651 29398 31724 4605 -6518 -5533 N +ATOM 3562 N ASN A 474 75.608 98.073 -5.901 1.00188.74 N +ANISOU 3562 N ASN A 474 22768 23381 25563 3107 -4772 -4534 N +ATOM 3563 CA ASN A 474 76.168 99.264 -6.526 1.00188.61 C +ANISOU 3563 CA ASN A 474 22395 23075 26194 3026 -4977 -4605 C +ATOM 3564 C ASN A 474 75.420 99.892 -7.729 1.00173.98 C +ANISOU 3564 C ASN A 474 20312 21326 24467 2781 -4623 -4414 C +ATOM 3565 O ASN A 474 75.482 101.107 -7.891 1.00176.08 O +ANISOU 3565 O ASN A 474 20374 21426 25104 2827 -4803 -4518 O +ATOM 3566 CB ASN A 474 77.650 99.066 -6.857 1.00199.45 C +ANISOU 3566 CB ASN A 474 23514 24060 28207 2939 -5170 -4595 C +ATOM 3567 CG ASN A 474 78.504 98.809 -5.625 1.00210.23 C +ANISOU 3567 CG ASN A 474 25062 25219 29597 3243 -5689 -4883 C +ATOM 3568 OD1 ASN A 474 78.174 99.240 -4.527 1.00215.26 O +ANISOU 3568 OD1 ASN A 474 25969 25891 29928 3596 -6043 -5160 O +ATOM 3569 ND2 ASN A 474 79.613 98.103 -5.810 1.00212.07 N +ANISOU 3569 ND2 ASN A 474 25176 25222 30179 3148 -5748 -4822 N +ATOM 3570 N ILE A 475 74.722 99.114 -8.562 1.00161.86 N +ANISOU 3570 N ILE A 475 18813 20033 22652 2556 -4165 -4158 N +ATOM 3571 CA ILE A 475 74.022 99.727 -9.709 1.00154.84 C +ANISOU 3571 CA ILE A 475 17755 19216 21861 2390 -3885 -4015 C +ATOM 3572 C ILE A 475 72.785 100.520 -9.312 1.00159.27 C +ANISOU 3572 C ILE A 475 18401 19995 22121 2490 -3891 -4125 C +ATOM 3573 O ILE A 475 72.662 101.687 -9.663 1.00162.60 O +ANISOU 3573 O ILE A 475 18651 20327 22804 2505 -3962 -4186 O +ATOM 3574 CB ILE A 475 73.600 98.727 -10.818 1.00214.93 C +ANISOU 3574 CB ILE A 475 25397 26975 29293 2173 -3475 -3753 C +ATOM 3575 CG1 ILE A 475 74.808 98.227 -11.613 1.00218.74 C +ANISOU 3575 CG1 ILE A 475 25753 27211 30145 2083 -3390 -3585 C +ATOM 3576 CG2 ILE A 475 72.618 99.379 -11.789 1.00210.37 C +ANISOU 3576 CG2 ILE A 475 24743 26509 28681 2097 -3256 -3677 C +ATOM 3577 CD1 ILE A 475 74.446 97.201 -12.664 1.00218.15 C +ANISOU 3577 CD1 ILE A 475 25777 27260 29850 1946 -3056 -3359 C +ATOM 3578 N GLU A 476 71.856 99.893 -8.600 1.00156.45 N +ANISOU 3578 N GLU A 476 18293 19907 21245 2571 -3778 -4120 N +ATOM 3579 CA GLU A 476 70.623 100.594 -8.252 1.00142.72 C +ANISOU 3579 CA GLU A 476 16627 18370 19231 2677 -3720 -4176 C +ATOM 3580 C GLU A 476 70.845 101.560 -7.094 1.00144.41 C +ANISOU 3580 C GLU A 476 16959 18500 19412 3012 -4114 -4440 C +ATOM 3581 O GLU A 476 70.012 102.417 -6.811 1.00142.58 O +ANISOU 3581 O GLU A 476 16768 18380 19024 3141 -4136 -4517 O +ATOM 3582 CB GLU A 476 69.486 99.616 -7.958 1.00128.68 C +ANISOU 3582 CB GLU A 476 15020 16860 17012 2665 -3395 -4018 C +ATOM 3583 CG GLU A 476 69.562 98.905 -6.628 1.00128.73 C +ANISOU 3583 CG GLU A 476 15321 16930 16662 2941 -3433 -4041 C +ATOM 3584 CD GLU A 476 68.465 97.866 -6.484 1.00133.35 C +ANISOU 3584 CD GLU A 476 15992 17719 16955 2900 -3026 -3806 C +ATOM 3585 OE1 GLU A 476 68.285 97.061 -7.422 1.00132.30 O +ANISOU 3585 OE1 GLU A 476 15710 17598 16962 2603 -2816 -3643 O +ATOM 3586 OE2 GLU A 476 67.768 97.860 -5.448 1.00136.37 O +ANISOU 3586 OE2 GLU A 476 16588 18223 17003 3196 -2912 -3773 O +ATOM 3587 N LYS A 477 71.990 101.424 -6.439 1.00148.46 N +ANISOU 3587 N LYS A 477 17534 18788 20087 3179 -4467 -4596 N +ATOM 3588 CA LYS A 477 72.399 102.365 -5.405 1.00154.25 C +ANISOU 3588 CA LYS A 477 18378 19348 20882 3544 -4976 -4907 C +ATOM 3589 C LYS A 477 72.634 103.732 -5.994 1.00159.76 C +ANISOU 3589 C LYS A 477 18754 19833 22117 3467 -5183 -5014 C +ATOM 3590 O LYS A 477 72.568 104.742 -5.292 1.00158.01 O +ANISOU 3590 O LYS A 477 18598 19516 21921 3749 -5568 -5266 O +ATOM 3591 CB LYS A 477 73.667 101.883 -4.706 1.00154.03 C +ANISOU 3591 CB LYS A 477 18446 19057 21022 3730 -5372 -5076 C +ATOM 3592 CG LYS A 477 73.367 100.787 -3.750 1.00149.76 C +ANISOU 3592 CG LYS A 477 18324 18717 19861 3975 -5258 -5042 C +ATOM 3593 CD LYS A 477 74.437 100.554 -2.740 1.00143.39 C +ANISOU 3593 CD LYS A 477 17737 17664 19082 4327 -5762 -5306 C +ATOM 3594 CE LYS A 477 73.739 100.087 -1.488 1.00145.72 C +ANISOU 3594 CE LYS A 477 18569 18186 18613 4805 -5697 -5337 C +ATOM 3595 NZ LYS A 477 74.661 99.556 -0.469 1.00149.42 N +ANISOU 3595 NZ LYS A 477 19366 18470 18936 5206 -6108 -5561 N +ATOM 3596 N THR A 478 72.908 103.757 -7.293 1.00166.45 N +ANISOU 3596 N THR A 478 19271 20589 23384 3124 -4918 -4810 N +ATOM 3597 CA THR A 478 73.186 105.012 -7.968 1.00170.99 C +ANISOU 3597 CA THR A 478 19509 20929 24531 3052 -5023 -4844 C +ATOM 3598 C THR A 478 71.905 105.733 -8.391 1.00172.33 C +ANISOU 3598 C THR A 478 19686 21358 24435 2999 -4780 -4796 C +ATOM 3599 O THR A 478 71.021 105.170 -9.046 1.00163.10 O +ANISOU 3599 O THR A 478 18581 20461 22928 2823 -4356 -4594 O +ATOM 3600 CB THR A 478 74.217 104.856 -9.128 1.00146.93 C +ANISOU 3600 CB THR A 478 16115 17589 22125 2815 -4843 -4626 C +ATOM 3601 OG1 THR A 478 74.873 106.106 -9.369 1.00147.15 O +ANISOU 3601 OG1 THR A 478 15790 17239 22881 2857 -5085 -4705 O +ATOM 3602 CG2 THR A 478 73.562 104.391 -10.425 1.00144.32 C +ANISOU 3602 CG2 THR A 478 15764 17473 21597 2570 -4282 -4318 C +ATOM 3603 N VAL A 479 71.809 106.979 -7.944 1.00177.73 N +ANISOU 3603 N VAL A 479 20309 21929 25291 3181 -5110 -5014 N +ATOM 3604 CA VAL A 479 70.674 107.838 -8.218 1.00175.65 C +ANISOU 3604 CA VAL A 479 20044 21875 24819 3171 -4959 -5013 C +ATOM 3605 C VAL A 479 71.176 109.077 -8.939 1.00177.67 C +ANISOU 3605 C VAL A 479 19928 21830 25749 3101 -5069 -5035 C +ATOM 3606 O VAL A 479 72.353 109.417 -8.840 1.00179.02 O +ANISOU 3606 O VAL A 479 19865 21600 26555 3150 -5387 -5121 O +ATOM 3607 CB VAL A 479 69.983 108.266 -6.909 1.00168.37 C +ANISOU 3607 CB VAL A 479 19442 21113 23418 3524 -5243 -5249 C +ATOM 3608 CG1 VAL A 479 69.008 109.403 -7.169 1.00162.23 C +ANISOU 3608 CG1 VAL A 479 18603 20470 22565 3531 -5176 -5285 C +ATOM 3609 CG2 VAL A 479 69.288 107.080 -6.256 1.00163.89 C +ANISOU 3609 CG2 VAL A 479 19236 20856 22180 3624 -4991 -5142 C +ATOM 3610 N MET A 486 57.931 103.433 -6.150 1.00 92.00 N +ANISOU 3610 N MET A 486 10154 13425 11375 3371 -1523 -3283 N +ATOM 3611 CA MET A 486 56.824 104.104 -5.482 1.00110.61 C +ANISOU 3611 CA MET A 486 12558 15882 13585 3644 -1287 -3161 C +ATOM 3612 C MET A 486 56.182 105.150 -6.389 1.00111.38 C +ANISOU 3612 C MET A 486 12428 16016 13877 3424 -1416 -3308 C +ATOM 3613 O MET A 486 56.000 106.305 -6.002 1.00120.35 O +ANISOU 3613 O MET A 486 13691 17243 14794 3639 -1526 -3430 O +ATOM 3614 CB MET A 486 57.288 104.743 -4.170 1.00120.60 C +ANISOU 3614 CB MET A 486 14253 17221 14347 4174 -1395 -3243 C +ATOM 3615 CG MET A 486 58.405 105.768 -4.316 1.00126.87 C +ANISOU 3615 CG MET A 486 15171 17987 15047 4196 -1944 -3629 C +ATOM 3616 SD MET A 486 58.150 107.169 -3.210 1.00146.78 S +ANISOU 3616 SD MET A 486 18044 20597 17128 4757 -2124 -3782 S +ATOM 3617 CE MET A 486 58.003 106.326 -1.640 1.00102.35 C +ANISOU 3617 CE MET A 486 12883 15002 11003 5391 -1797 -3524 C +ATOM 3618 N GLY A 496 57.154 99.412 -2.065 1.00157.62 N +ANISOU 3618 N GLY A 496 19150 21656 19083 4616 82 -2024 N +ATOM 3619 CA GLY A 496 57.031 99.217 -3.498 1.00158.07 C +ANISOU 3619 CA GLY A 496 18749 21636 19677 3991 -116 -2141 C +ATOM 3620 C GLY A 496 57.664 97.914 -3.942 1.00163.71 C +ANISOU 3620 C GLY A 496 19349 22235 20619 3709 -140 -2093 C +ATOM 3621 O GLY A 496 58.040 97.090 -3.111 1.00167.17 O +ANISOU 3621 O GLY A 496 20009 22652 20858 3970 79 -1915 O +ATOM 3622 N GLU A 497 57.778 97.722 -5.254 1.00166.67 N +ANISOU 3622 N GLU A 497 19413 22530 21383 3222 -403 -2250 N +ATOM 3623 CA GLU A 497 58.431 96.534 -5.792 1.00170.73 C +ANISOU 3623 CA GLU A 497 19840 22933 22098 2955 -485 -2239 C +ATOM 3624 C GLU A 497 59.931 96.621 -5.556 1.00172.64 C +ANISOU 3624 C GLU A 497 20403 23228 21965 3043 -809 -2472 C +ATOM 3625 O GLU A 497 60.589 95.609 -5.311 1.00173.01 O +ANISOU 3625 O GLU A 497 20547 23223 21965 3047 -764 -2395 O +ATOM 3626 CB GLU A 497 58.173 96.394 -7.290 1.00169.62 C +ANISOU 3626 CB GLU A 497 19361 22681 22408 2505 -727 -2374 C +ATOM 3627 CG GLU A 497 56.882 97.012 -7.777 1.00173.11 C +ANISOU 3627 CG GLU A 497 19518 23086 23171 2413 -663 -2350 C +ATOM 3628 CD GLU A 497 56.703 96.840 -9.270 1.00173.61 C +ANISOU 3628 CD GLU A 497 19329 23013 23621 2054 -974 -2531 C +ATOM 3629 OE1 GLU A 497 57.597 96.241 -9.908 1.00170.78 O +ANISOU 3629 OE1 GLU A 497 19040 22600 23250 1901 -1202 -2647 O +ATOM 3630 OE2 GLU A 497 55.672 97.300 -9.805 1.00174.73 O +ANISOU 3630 OE2 GLU A 497 19233 23093 24064 1967 -999 -2559 O +ATOM 3631 N ILE A 498 60.466 97.836 -5.652 1.00171.44 N +ANISOU 3631 N ILE A 498 20381 23149 21608 3107 -1147 -2757 N +ATOM 3632 CA ILE A 498 61.883 98.078 -5.403 1.00167.93 C +ANISOU 3632 CA ILE A 498 20186 22695 20926 3210 -1503 -2995 C +ATOM 3633 C ILE A 498 62.251 97.620 -4.004 1.00173.82 C +ANISOU 3633 C ILE A 498 21298 23465 21280 3659 -1379 -2903 C +ATOM 3634 O ILE A 498 63.315 97.034 -3.789 1.00168.12 O +ANISOU 3634 O ILE A 498 20732 22684 20462 3692 -1544 -2980 O +ATOM 3635 CB ILE A 498 62.227 99.564 -5.520 1.00165.53 C +ANISOU 3635 CB ILE A 498 19934 22420 20540 3287 -1855 -3283 C +ATOM 3636 CG1 ILE A 498 61.848 100.100 -6.901 1.00171.37 C +ANISOU 3636 CG1 ILE A 498 20360 23137 21618 2911 -1947 -3365 C +ATOM 3637 CG2 ILE A 498 63.706 99.798 -5.239 1.00153.61 C +ANISOU 3637 CG2 ILE A 498 18613 20820 18931 3398 -2256 -3525 C +ATOM 3638 CD1 ILE A 498 61.891 101.605 -6.996 1.00174.73 C +ANISOU 3638 CD1 ILE A 498 20793 23594 22004 2996 -2195 -3587 C +ATOM 3639 N SER A 499 61.362 97.890 -3.054 1.00187.32 N +ANISOU 3639 N SER A 499 23169 25252 22753 4049 -1074 -2727 N +ATOM 3640 CA SER A 499 61.558 97.444 -1.683 1.00198.47 C +ANISOU 3640 CA SER A 499 24999 26682 23729 4594 -880 -2593 C +ATOM 3641 C SER A 499 61.611 95.926 -1.651 1.00206.95 C +ANISOU 3641 C SER A 499 26003 27687 24943 4481 -548 -2315 C +ATOM 3642 O SER A 499 62.302 95.334 -0.823 1.00211.11 O +ANISOU 3642 O SER A 499 26867 28195 25151 4806 -533 -2293 O +ATOM 3643 CB SER A 499 60.435 97.952 -0.780 1.00200.16 C +ANISOU 3643 CB SER A 499 25385 26976 23690 5064 -498 -2368 C +ATOM 3644 OG SER A 499 60.635 97.541 0.556 1.00203.12 O +ANISOU 3644 OG SER A 499 26244 27359 23574 5697 -286 -2224 O +ATOM 3645 N ASP A 500 60.877 95.300 -2.564 1.00209.43 N +ANISOU 3645 N ASP A 500 25883 27938 25751 4040 -320 -2123 N +ATOM 3646 CA ASP A 500 60.862 93.851 -2.655 1.00212.36 C +ANISOU 3646 CA ASP A 500 26120 28207 26361 3883 -39 -1865 C +ATOM 3647 C ASP A 500 62.097 93.307 -3.366 1.00203.21 C +ANISOU 3647 C ASP A 500 24946 26999 25265 3557 -426 -2093 C +ATOM 3648 O ASP A 500 62.511 92.195 -3.092 1.00204.96 O +ANISOU 3648 O ASP A 500 25238 27165 25472 3573 -286 -1954 O +ATOM 3649 CB ASP A 500 59.580 93.355 -3.335 1.00221.23 C +ANISOU 3649 CB ASP A 500 26765 29217 28075 3573 287 -1593 C +ATOM 3650 CG ASP A 500 58.346 93.583 -2.486 1.00233.55 C +ANISOU 3650 CG ASP A 500 28310 30773 29657 3938 816 -1243 C +ATOM 3651 OD1 ASP A 500 58.502 93.807 -1.272 1.00239.09 O +ANISOU 3651 OD1 ASP A 500 29432 31558 29852 4492 1029 -1137 O +ATOM 3652 OD2 ASP A 500 57.226 93.532 -3.034 1.00237.24 O +ANISOU 3652 OD2 ASP A 500 28355 31128 30656 3709 1011 -1072 O +ATOM 3653 N ILE A 501 62.692 94.094 -4.258 1.00192.67 N +ANISOU 3653 N ILE A 501 23525 25673 24008 3292 -875 -2413 N +ATOM 3654 CA ILE A 501 63.864 93.633 -5.007 1.00181.71 C +ANISOU 3654 CA ILE A 501 22108 24215 22719 3006 -1195 -2587 C +ATOM 3655 C ILE A 501 65.165 93.699 -4.196 1.00170.68 C +ANISOU 3655 C ILE A 501 21064 22814 20972 3287 -1450 -2764 C +ATOM 3656 O ILE A 501 65.940 92.735 -4.173 1.00164.70 O +ANISOU 3656 O ILE A 501 20376 21999 20202 3222 -1476 -2736 O +ATOM 3657 CB ILE A 501 64.023 94.385 -6.353 1.00138.03 C +ANISOU 3657 CB ILE A 501 16341 18649 17453 2657 -1507 -2802 C +ATOM 3658 CG1 ILE A 501 63.385 93.589 -7.491 1.00130.33 C +ANISOU 3658 CG1 ILE A 501 15061 17587 16872 2296 -1411 -2683 C +ATOM 3659 CG2 ILE A 501 65.491 94.642 -6.682 1.00137.98 C +ANISOU 3659 CG2 ILE A 501 16437 18581 17410 2596 -1883 -3037 C +ATOM 3660 CD1 ILE A 501 61.877 93.516 -7.426 1.00127.50 C +ANISOU 3660 CD1 ILE A 501 14480 17217 16748 2292 -1111 -2482 C +ATOM 3661 N HIS A 502 65.396 94.829 -3.532 1.00164.00 N +ANISOU 3661 N HIS A 502 20439 22007 19869 3613 -1676 -2964 N +ATOM 3662 CA HIS A 502 66.603 95.022 -2.737 1.00157.69 C +ANISOU 3662 CA HIS A 502 19968 21147 18800 3931 -2029 -3195 C +ATOM 3663 C HIS A 502 66.627 94.018 -1.594 1.00162.64 C +ANISOU 3663 C HIS A 502 20933 21795 19069 4322 -1761 -3012 C +ATOM 3664 O HIS A 502 67.677 93.496 -1.229 1.00164.35 O +ANISOU 3664 O HIS A 502 21348 21935 19163 4433 -1971 -3125 O +ATOM 3665 CB HIS A 502 66.654 96.452 -2.195 1.00150.83 C +ANISOU 3665 CB HIS A 502 19272 20282 17755 4264 -2351 -3452 C +ATOM 3666 CG HIS A 502 67.989 97.117 -2.348 1.00143.78 C +ANISOU 3666 CG HIS A 502 18387 19223 17019 4248 -2929 -3804 C +ATOM 3667 ND1 HIS A 502 68.672 97.155 -3.544 1.00137.00 N +ANISOU 3667 ND1 HIS A 502 17193 18253 16609 3785 -3096 -3872 N +ATOM 3668 CD2 HIS A 502 68.759 97.787 -1.457 1.00140.15 C +ANISOU 3668 CD2 HIS A 502 18217 18647 16387 4674 -3387 -4099 C +ATOM 3669 CE1 HIS A 502 69.807 97.814 -3.383 1.00131.33 C +ANISOU 3669 CE1 HIS A 502 16503 17343 16055 3893 -3583 -4155 C +ATOM 3670 NE2 HIS A 502 69.883 98.208 -2.125 1.00130.34 N +ANISOU 3670 NE2 HIS A 502 16741 17200 15583 4416 -3815 -4326 N +ATOM 3671 N THR A 503 65.450 93.751 -1.039 1.00163.37 N +ANISOU 3671 N THR A 503 21080 21971 19022 4552 -1268 -2705 N +ATOM 3672 CA THR A 503 65.295 92.771 0.033 1.00163.31 C +ANISOU 3672 CA THR A 503 21384 21972 18696 4974 -872 -2437 C +ATOM 3673 C THR A 503 65.393 91.327 -0.475 1.00151.49 C +ANISOU 3673 C THR A 503 19659 20415 17484 4610 -614 -2206 C +ATOM 3674 O THR A 503 65.955 90.464 0.198 1.00146.11 O +ANISOU 3674 O THR A 503 19247 19705 16563 4853 -520 -2130 O +ATOM 3675 CB THR A 503 63.956 92.972 0.783 1.00170.09 C +ANISOU 3675 CB THR A 503 22342 22899 19387 5379 -334 -2106 C +ATOM 3676 OG1 THR A 503 64.026 94.162 1.576 1.00176.61 O +ANISOU 3676 OG1 THR A 503 23551 23775 19778 5902 -585 -2325 O +ATOM 3677 CG2 THR A 503 63.645 91.790 1.693 1.00171.53 C +ANISOU 3677 CG2 THR A 503 22747 23054 19374 5760 235 -1707 C +ATOM 3678 N LYS A 504 64.865 91.071 -1.669 1.00141.41 N +ANISOU 3678 N LYS A 504 17911 19106 16711 4058 -541 -2117 N +ATOM 3679 CA LYS A 504 64.918 89.730 -2.251 1.00138.96 C +ANISOU 3679 CA LYS A 504 17368 18711 16719 3706 -369 -1930 C +ATOM 3680 C LYS A 504 66.335 89.382 -2.646 1.00142.04 C +ANISOU 3680 C LYS A 504 17848 19062 17058 3520 -779 -2178 C +ATOM 3681 O LYS A 504 66.762 88.230 -2.559 1.00134.46 O +ANISOU 3681 O LYS A 504 16927 18053 16108 3463 -666 -2057 O +ATOM 3682 CB LYS A 504 64.010 89.614 -3.477 1.00129.82 C +ANISOU 3682 CB LYS A 504 15721 17488 16116 3223 -303 -1839 C +ATOM 3683 CG LYS A 504 62.585 89.222 -3.164 1.00130.75 C +ANISOU 3683 CG LYS A 504 15616 17544 16518 3307 225 -1458 C +ATOM 3684 N LEU A 505 67.053 90.395 -3.100 1.00138.41 N +ANISOU 3684 N LEU A 505 17394 18602 16593 3427 -1237 -2505 N +ATOM 3685 CA LEU A 505 68.435 90.224 -3.458 1.00120.29 C +ANISOU 3685 CA LEU A 505 15154 16230 14322 3285 -1619 -2726 C +ATOM 3686 C LEU A 505 69.260 89.889 -2.223 1.00124.70 C +ANISOU 3686 C LEU A 505 16126 16770 14484 3724 -1710 -2800 C +ATOM 3687 O LEU A 505 70.166 89.052 -2.259 1.00124.02 O +ANISOU 3687 O LEU A 505 16106 16619 14396 3643 -1808 -2823 O +ATOM 3688 CB LEU A 505 68.966 91.499 -4.066 1.00109.42 C +ANISOU 3688 CB LEU A 505 13673 14807 13094 3171 -2036 -3016 C +ATOM 3689 CG LEU A 505 70.386 91.097 -4.404 1.00128.61 C +ANISOU 3689 CG LEU A 505 16120 17111 15635 3034 -2336 -3157 C +ATOM 3690 CD1 LEU A 505 70.509 91.048 -5.920 1.00141.22 C +ANISOU 3690 CD1 LEU A 505 17393 18648 17616 2580 -2370 -3131 C +ATOM 3691 CD2 LEU A 505 71.441 91.946 -3.655 1.00114.58 C +ANISOU 3691 CD2 LEU A 505 14554 15224 13758 3350 -2784 -3462 C +ATOM 3692 N LEU A 506 68.951 90.579 -1.132 1.00130.40 N +ANISOU 3692 N LEU A 506 17159 17539 14847 4233 -1705 -2854 N +ATOM 3693 CA LEU A 506 69.612 90.336 0.139 1.00131.63 C +ANISOU 3693 CA LEU A 506 17798 17665 14549 4786 -1814 -2947 C +ATOM 3694 C LEU A 506 69.501 88.865 0.507 1.00144.65 C +ANISOU 3694 C LEU A 506 19548 19330 16080 4841 -1380 -2638 C +ATOM 3695 O LEU A 506 70.448 88.287 1.024 1.00156.36 O +ANISOU 3695 O LEU A 506 21304 20754 17351 5038 -1550 -2741 O +ATOM 3696 CB LEU A 506 69.008 91.206 1.240 1.00120.17 C +ANISOU 3696 CB LEU A 506 16713 16270 12675 5409 -1772 -2980 C +ATOM 3697 N ARG A 507 68.351 88.260 0.214 1.00146.01 N +ANISOU 3697 N ARG A 507 19470 19552 16453 4658 -839 -2263 N +ATOM 3698 CA ARG A 507 68.159 86.831 0.443 1.00152.26 C +ANISOU 3698 CA ARG A 507 20261 20320 17271 4649 -394 -1930 C +ATOM 3699 C ARG A 507 69.164 86.004 -0.360 1.00145.14 C +ANISOU 3699 C ARG A 507 19199 19352 16597 4200 -653 -2042 C +ATOM 3700 O ARG A 507 69.471 84.873 0.007 1.00142.95 O +ANISOU 3700 O ARG A 507 19044 19045 16224 4273 -450 -1882 O +ATOM 3701 CB ARG A 507 66.724 86.401 0.111 1.00161.16 C +ANISOU 3701 CB ARG A 507 21023 21434 18777 4463 165 -1523 C +ATOM 3702 CG ARG A 507 65.661 86.975 1.046 1.00177.63 C +ANISOU 3702 CG ARG A 507 23283 23565 20645 4978 585 -1290 C +ATOM 3703 CD ARG A 507 64.263 86.468 0.696 1.00187.68 C +ANISOU 3703 CD ARG A 507 24111 24757 22442 4769 1148 -857 C +ATOM 3704 NE ARG A 507 63.229 87.082 1.527 1.00198.88 N +ANISOU 3704 NE ARG A 507 25661 26202 23704 5259 1588 -600 N +ATOM 3705 CZ ARG A 507 61.923 86.883 1.368 1.00205.71 C +ANISOU 3705 CZ ARG A 507 26137 26967 25058 5169 2095 -210 C +ATOM 3706 NH1 ARG A 507 61.484 86.084 0.406 1.00207.33 N +ANISOU 3706 NH1 ARG A 507 25797 27020 25959 4610 2159 -75 N +ATOM 3707 NH2 ARG A 507 61.055 87.485 2.171 1.00208.11 N +ANISOU 3707 NH2 ARG A 507 26596 27293 25185 5668 2517 41 N +ATOM 3708 N LEU A 508 69.681 86.579 -1.445 1.00134.19 N +ANISOU 3708 N LEU A 508 17555 17933 15496 3776 -1072 -2294 N +ATOM 3709 CA LEU A 508 70.654 85.888 -2.287 1.00125.06 C +ANISOU 3709 CA LEU A 508 16259 16704 14555 3385 -1304 -2382 C +ATOM 3710 C LEU A 508 72.070 85.983 -1.730 1.00133.75 C +ANISOU 3710 C LEU A 508 17660 17739 15419 3609 -1705 -2655 C +ATOM 3711 O LEU A 508 72.775 84.975 -1.650 1.00132.42 O +ANISOU 3711 O LEU A 508 17581 17530 15202 3562 -1700 -2615 O +ATOM 3712 CB LEU A 508 70.606 86.404 -3.726 1.00112.64 C +ANISOU 3712 CB LEU A 508 14312 15095 13392 2907 -1513 -2482 C +ATOM 3713 CG LEU A 508 69.271 86.186 -4.436 1.00113.17 C +ANISOU 3713 CG LEU A 508 14056 15174 13769 2653 -1215 -2260 C +ATOM 3714 CD1 LEU A 508 69.459 86.184 -5.945 1.00106.22 C +ANISOU 3714 CD1 LEU A 508 12898 14225 13237 2216 -1432 -2343 C +ATOM 3715 CD2 LEU A 508 68.613 84.894 -3.968 1.00117.32 C +ANISOU 3715 CD2 LEU A 508 14560 15678 14341 2703 -779 -1932 C +ATOM 3716 N SER A 509 72.491 87.188 -1.355 1.00130.72 N +ANISOU 3716 N SER A 509 17414 17317 14936 3856 -2085 -2944 N +ATOM 3717 CA SER A 509 73.767 87.347 -0.663 1.00136.66 C +ANISOU 3717 CA SER A 509 18457 17948 15519 4156 -2531 -3236 C +ATOM 3718 C SER A 509 73.698 86.583 0.646 1.00143.40 C +ANISOU 3718 C SER A 509 19773 18845 15866 4687 -2319 -3138 C +ATOM 3719 O SER A 509 74.680 85.977 1.082 1.00138.35 O +ANISOU 3719 O SER A 509 19358 18121 15090 4839 -2521 -3256 O +ATOM 3720 CB SER A 509 74.089 88.820 -0.410 1.00130.15 C +ANISOU 3720 CB SER A 509 17685 17028 14738 4382 -3008 -3572 C +ATOM 3721 OG SER A 509 74.991 89.319 -1.384 1.00125.27 O +ANISOU 3721 OG SER A 509 16739 16248 14609 4003 -3376 -3749 O +ATOM 3722 N SER A 510 72.520 86.615 1.263 1.00144.65 N +ANISOU 3722 N SER A 510 20078 19123 15761 4999 -1878 -2899 N +ATOM 3723 CA SER A 510 72.236 85.777 2.417 1.00148.97 C +ANISOU 3723 CA SER A 510 21044 19713 15846 5526 -1487 -2677 C +ATOM 3724 C SER A 510 72.424 84.315 2.046 1.00145.48 C +ANISOU 3724 C SER A 510 20455 19266 15554 5204 -1182 -2426 C +ATOM 3725 O SER A 510 73.001 83.552 2.811 1.00140.49 O +ANISOU 3725 O SER A 510 20177 18606 14598 5539 -1145 -2415 O +ATOM 3726 CB SER A 510 70.807 85.999 2.911 1.00149.05 C +ANISOU 3726 CB SER A 510 21111 19824 15699 5832 -930 -2348 C +ATOM 3727 OG SER A 510 70.346 84.882 3.643 1.00147.27 O +ANISOU 3727 OG SER A 510 21097 19617 15240 6154 -337 -1962 O +ATOM 3728 N SER A 511 71.946 83.946 0.858 1.00139.39 N +ANISOU 3728 N SER A 511 19184 18508 15269 4583 -1004 -2249 N +ATOM 3729 CA SER A 511 72.011 82.573 0.365 1.00129.68 C +ANISOU 3729 CA SER A 511 17763 17254 14255 4236 -745 -2013 C +ATOM 3730 C SER A 511 73.437 82.171 0.006 1.00129.30 C +ANISOU 3730 C SER A 511 17762 17135 14232 4035 -1175 -2258 C +ATOM 3731 O SER A 511 73.792 80.991 0.047 1.00109.17 O +ANISOU 3731 O SER A 511 15254 14565 11659 3957 -1019 -2119 O +ATOM 3732 CB SER A 511 71.108 82.416 -0.862 1.00125.40 C +ANISOU 3732 CB SER A 511 16701 16703 14243 3684 -564 -1828 C +ATOM 3733 OG SER A 511 71.167 81.106 -1.394 1.00137.08 O +ANISOU 3733 OG SER A 511 17990 18125 15969 3359 -392 -1635 O +ATOM 3734 N GLN A 512 74.247 83.164 -0.347 1.00131.12 N +ANISOU 3734 N GLN A 512 17958 17304 14560 3957 -1699 -2603 N +ATOM 3735 CA GLN A 512 75.621 82.941 -0.774 1.00120.52 C +ANISOU 3735 CA GLN A 512 16587 15845 13361 3755 -2110 -2821 C +ATOM 3736 C GLN A 512 76.508 82.796 0.431 1.00123.24 C +ANISOU 3736 C GLN A 512 17385 16120 13322 4264 -2359 -3023 C +ATOM 3737 O GLN A 512 77.569 82.174 0.385 1.00128.94 O +ANISOU 3737 O GLN A 512 18162 16749 14081 4188 -2573 -3124 O +ATOM 3738 CB GLN A 512 76.096 84.150 -1.546 1.00118.44 C +ANISOU 3738 CB GLN A 512 16077 15483 13440 3537 -2531 -3073 C +ATOM 3739 CG GLN A 512 76.798 83.822 -2.807 1.00125.91 C +ANISOU 3739 CG GLN A 512 16711 16343 14787 3048 -2644 -3057 C +ATOM 3740 CD GLN A 512 76.915 85.020 -3.690 1.00137.22 C +ANISOU 3740 CD GLN A 512 17859 17690 16589 2843 -2877 -3186 C +ATOM 3741 OE1 GLN A 512 77.456 86.052 -3.281 1.00153.03 O +ANISOU 3741 OE1 GLN A 512 19904 19568 18672 3053 -3245 -3442 O +ATOM 3742 NE2 GLN A 512 76.353 84.922 -4.897 1.00128.62 N +ANISOU 3742 NE2 GLN A 512 16487 16643 15739 2470 -2678 -3017 N +ATOM 3743 N GLY A 513 76.073 83.422 1.510 1.00128.93 N +ANISOU 3743 N GLY A 513 18453 16869 13665 4826 -2362 -3100 N +ATOM 3744 CA GLY A 513 76.767 83.309 2.761 1.00135.31 C +ANISOU 3744 CA GLY A 513 19790 17602 14021 5449 -2610 -3308 C +ATOM 3745 C GLY A 513 76.597 81.908 3.295 1.00133.10 C +ANISOU 3745 C GLY A 513 19748 17398 13425 5620 -2132 -3010 C +ATOM 3746 O GLY A 513 77.464 81.407 3.988 1.00135.48 O +ANISOU 3746 O GLY A 513 20407 17622 13448 5952 -2344 -3163 O +ATOM 3747 N THR A 514 75.478 81.270 2.971 1.00130.00 N +ANISOU 3747 N THR A 514 19139 17128 13128 5402 -1499 -2584 N +ATOM 3748 CA THR A 514 75.252 79.899 3.409 1.00136.05 C +ANISOU 3748 CA THR A 514 20053 17932 13707 5525 -990 -2248 C +ATOM 3749 C THR A 514 76.125 78.980 2.571 1.00136.91 C +ANISOU 3749 C THR A 514 19914 17993 14111 4991 -1151 -2279 C +ATOM 3750 O THR A 514 76.451 77.859 2.971 1.00136.85 O +ANISOU 3750 O THR A 514 20093 17981 13923 5102 -944 -2139 O +ATOM 3751 CB THR A 514 73.784 79.475 3.234 1.00141.83 C +ANISOU 3751 CB THR A 514 20522 18734 14631 5408 -287 -1768 C +ATOM 3752 OG1 THR A 514 73.591 78.921 1.927 1.00142.93 O +ANISOU 3752 OG1 THR A 514 20113 18858 15336 4676 -233 -1640 O +ATOM 3753 CG2 THR A 514 72.861 80.659 3.413 1.00145.09 C +ANISOU 3753 CG2 THR A 514 20916 19192 15018 5620 -214 -1761 C +ATOM 3754 N ILE A 515 76.491 79.473 1.394 1.00129.08 N +ANISOU 3754 N ILE A 515 18518 16960 13565 4442 -1494 -2442 N +ATOM 3755 CA ILE A 515 77.327 78.735 0.468 1.00119.39 C +ANISOU 3755 CA ILE A 515 17053 15677 12633 3951 -1657 -2465 C +ATOM 3756 C ILE A 515 78.787 78.796 0.895 1.00127.05 C +ANISOU 3756 C ILE A 515 18275 16524 13475 4143 -2161 -2798 C +ATOM 3757 O ILE A 515 79.482 77.778 0.906 1.00128.44 O +ANISOU 3757 O ILE A 515 18530 16671 13600 4065 -2153 -2760 O +ATOM 3758 CB ILE A 515 77.220 79.308 -0.945 1.00110.42 C +ANISOU 3758 CB ILE A 515 15452 14516 11987 3401 -1815 -2500 C +ATOM 3759 CG1 ILE A 515 75.801 79.150 -1.481 1.00109.39 C +ANISOU 3759 CG1 ILE A 515 15038 14466 12060 3177 -1388 -2203 C +ATOM 3760 CG2 ILE A 515 78.168 78.587 -1.861 1.00112.80 C +ANISOU 3760 CG2 ILE A 515 15581 14743 12533 2997 -1979 -2516 C +ATOM 3761 CD1 ILE A 515 75.570 79.879 -2.780 1.00110.01 C +ANISOU 3761 CD1 ILE A 515 14740 14519 12538 2759 -1561 -2268 C +ATOM 3762 N GLU A 516 79.240 79.996 1.247 1.00122.76 N +ANISOU 3762 N GLU A 516 17837 15878 12927 4400 -2627 -3132 N +ATOM 3763 CA GLU A 516 80.636 80.218 1.589 1.00124.18 C +ANISOU 3763 CA GLU A 516 18172 15860 13149 4571 -3208 -3493 C +ATOM 3764 C GLU A 516 81.099 79.274 2.681 1.00126.09 C +ANISOU 3764 C GLU A 516 18894 16095 12918 5029 -3183 -3522 C +ATOM 3765 O GLU A 516 82.117 78.595 2.539 1.00116.84 O +ANISOU 3765 O GLU A 516 17721 14825 11848 4893 -3381 -3605 O +ATOM 3766 CB GLU A 516 80.863 81.656 2.046 1.00135.21 C +ANISOU 3766 CB GLU A 516 19658 17112 14603 4907 -3722 -3854 C +ATOM 3767 CG GLU A 516 82.315 82.045 1.962 1.00146.41 C +ANISOU 3767 CG GLU A 516 20992 18238 16400 4885 -4381 -4215 C +ATOM 3768 CD GLU A 516 82.865 81.775 0.582 1.00151.28 C +ANISOU 3768 CD GLU A 516 21100 18789 17590 4220 -4329 -4073 C +ATOM 3769 OE1 GLU A 516 82.373 82.413 -0.367 1.00146.52 O +ANISOU 3769 OE1 GLU A 516 20133 18221 17316 3867 -4198 -3957 O +ATOM 3770 OE2 GLU A 516 83.763 80.917 0.441 1.00154.24 O +ANISOU 3770 OE2 GLU A 516 21471 19078 18055 4089 -4397 -4065 O +END diff --git a/examples/testdata/4IM2_nterm.pdb b/examples/testdata/4IM2_nterm.pdb new file mode 100644 index 0000000..48f7803 --- /dev/null +++ b/examples/testdata/4IM2_nterm.pdb @@ -0,0 +1,139 @@ +HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JAN-13 4IM2 +TITLE STRUCTURE OF TANK-BINDING KINASE 1 (Truncated test file) +DBREF 4IM2 A 1 657 UNP Q9UHD2 TBK1_HUMAN 1 657 +SEQADV 4IM2 GLY A -5 UNP Q9UHD2 EXPRESSION TAG +SEQADV 4IM2 SER A -4 UNP Q9UHD2 EXPRESSION TAG +SEQADV 4IM2 GLY A -3 UNP Q9UHD2 EXPRESSION TAG +SEQADV 4IM2 SER A -2 UNP Q9UHD2 EXPRESSION TAG +SEQADV 4IM2 GLY A -1 UNP Q9UHD2 EXPRESSION TAG +SEQADV 4IM2 SER A 0 UNP Q9UHD2 EXPRESSION TAG +SEQRES 1 A 663 GLY SER GLY SER GLY SER MET GLN SER THR SER ASN HIS +ATOM 1 N GLY A -1 126.784 4.226 -23.353 1.00158.13 N +ANISOU 1 N GLY A -1 19370 17517 23197 6628 1162 2075 N +ATOM 2 CA GLY A -1 125.521 4.306 -24.062 1.00150.94 C +ANISOU 2 CA GLY A -1 18746 16231 22374 6153 1277 1996 C +ATOM 3 C GLY A -1 125.742 4.361 -25.557 1.00146.29 C +ANISOU 3 C GLY A -1 18187 15453 21943 5900 1405 1498 C +ATOM 4 O GLY A -1 126.691 4.980 -26.029 1.00150.85 O +ANISOU 4 O GLY A -1 18536 16366 22413 5906 1385 1160 O +ATOM 5 N SER A 0 124.869 3.710 -26.313 1.00137.36 N +ANISOU 5 N SER A 0 17328 13796 21068 5675 1550 1432 N +ATOM 6 CA SER A 0 125.052 3.672 -27.755 1.00139.44 C +ANISOU 6 CA SER A 0 17634 13884 21461 5464 1674 953 C +ATOM 7 C SER A 0 123.846 4.104 -28.574 1.00137.43 C +ANISOU 7 C SER A 0 17591 13478 21149 4975 1714 755 C +ATOM 8 O SER A 0 122.737 4.275 -28.071 1.00128.25 O +ANISOU 8 O SER A 0 16566 12244 19921 4780 1667 988 O +ATOM 9 CB SER A 0 125.578 2.312 -28.214 1.00155.09 C +ANISOU 9 CB SER A 0 19671 15395 23862 5752 1827 887 C +ATOM 10 OG SER A 0 126.993 2.281 -28.131 1.00164.59 O +ANISOU 10 OG SER A 0 20608 16866 25062 6113 1802 781 O +ATOM 11 N MET A 1 124.096 4.270 -29.861 1.00134.87 N +ANISOU 11 N MET A 1 17283 13123 20839 4799 1805 311 N +ATOM 12 CA MET A 1 123.214 5.039 -30.698 1.00125.22 C +ANISOU 12 CA MET A 1 16193 11958 19428 4369 1804 70 C +ATOM 13 C MET A 1 122.885 4.351 -32.006 1.00124.69 C +ANISOU 13 C MET A 1 16293 11510 19572 4225 1942 -293 C +ATOM 14 O MET A 1 123.723 3.686 -32.606 1.00129.61 O +ANISOU 14 O MET A 1 16868 11984 20394 4414 2057 -519 O +ATOM 15 CB MET A 1 123.867 6.392 -30.970 1.00122.51 C +ANISOU 15 CB MET A 1 15675 12140 18732 4254 1762 -132 C +ATOM 16 CG MET A 1 125.074 6.368 -31.866 1.00120.74 C +ANISOU 16 CG MET A 1 15318 12013 18544 4369 1884 -495 C +ATOM 17 SD MET A 1 125.834 7.982 -31.850 1.00196.33 S +ANISOU 17 SD MET A 1 24655 22193 27747 4246 1861 -642 S +ATOM 18 CE MET A 1 126.785 7.896 -30.345 1.00132.53 C +ANISOU 18 CE MET A 1 16264 14397 19693 4639 1728 -355 C +ATOM 19 N GLN A 2 121.643 4.496 -32.440 1.00123.78 N +ANISOU 19 N GLN A 2 16363 11253 19416 3898 1925 -369 N +ATOM 20 CA GLN A 2 121.313 4.161 -33.809 1.00128.51 C +ANISOU 20 CA GLN A 2 17093 11643 20094 3714 2020 -799 C +ATOM 21 C GLN A 2 121.639 5.396 -34.617 1.00121.06 C +ANISOU 21 C GLN A 2 16105 11138 18752 3541 2004 -1065 C +ATOM 22 O GLN A 2 121.959 6.442 -34.059 1.00107.32 O +ANISOU 22 O GLN A 2 14247 9790 16739 3528 1928 -906 O +ATOM 23 CB GLN A 2 119.832 3.845 -33.965 1.00136.11 C +ANISOU 23 CB GLN A 2 18240 12314 21161 3439 1994 -809 C +ATOM 24 CG GLN A 2 119.171 3.277 -32.740 1.00148.45 C +ANISOU 24 CG GLN A 2 19841 13613 22949 3500 1973 -376 C +ATOM 25 CD GLN A 2 117.773 2.799 -33.042 1.00158.28 C +ANISOU 25 CD GLN A 2 21243 14511 24385 3221 1993 -473 C +ATOM 26 OE1 GLN A 2 116.827 3.097 -32.313 1.00163.28 O +ANISOU 26 OE1 GLN A 2 21915 15160 24966 3070 1921 -211 O +ATOM 27 NE2 GLN A 2 117.631 2.057 -34.134 1.00155.02 N +ANISOU 27 NE2 GLN A 2 20902 13797 24200 3144 2095 -885 N +ATOM 28 N SER A 3 121.547 5.280 -35.931 1.00124.66 N +ANISOU 28 N SER A 3 16661 11530 19175 3410 2090 -1474 N +ATOM 29 CA SER A 3 121.742 6.432 -36.781 1.00120.35 C +ANISOU 29 CA SER A 3 16121 11369 18236 3242 2107 -1703 C +ATOM 30 C SER A 3 121.190 6.186 -38.161 1.00125.27 C +ANISOU 30 C SER A 3 16914 11882 18801 3073 2165 -2108 C +ATOM 31 O SER A 3 120.746 5.090 -38.489 1.00135.86 O +ANISOU 31 O SER A 3 18337 12848 20436 3082 2197 -2268 O +ATOM 32 CB SER A 3 123.217 6.751 -36.923 1.00116.70 C +ANISOU 32 CB SER A 3 15475 11153 17711 3435 2220 -1807 C +ATOM 33 OG SER A 3 123.770 5.974 -37.974 1.00112.78 O +ANISOU 33 OG SER A 3 15005 10478 17367 3528 2375 -2175 O +ATOM 34 N THR A 4 121.244 7.232 -38.972 1.00116.48 N +ANISOU 34 N THR A 4 15849 11109 17301 2928 2191 -2281 N +ATOM 35 CA THR A 4 120.978 7.130 -40.394 1.00113.12 C +ANISOU 35 CA THR A 4 15568 10691 16723 2823 2262 -2692 C +ATOM 36 C THR A 4 122.118 7.839 -41.119 1.00116.32 C +ANISOU 36 C THR A 4 15918 11410 16867 2884 2432 -2867 C +ATOM 37 O THR A 4 123.106 8.236 -40.495 1.00117.17 O +ANISOU 37 O THR A 4 15851 11671 16998 3007 2493 -2706 O +ATOM 38 CB THR A 4 119.615 7.756 -40.775 1.00106.20 C +ANISOU 38 CB THR A 4 14854 9927 15568 2568 2121 -2713 C +ATOM 39 OG1 THR A 4 119.774 9.154 -41.043 1.00107.14 O +ANISOU 39 OG1 THR A 4 15001 10451 15258 2480 2138 -2644 O +ATOM 40 CG2 THR A 4 118.597 7.567 -39.657 1.00 99.42 C +ANISOU 40 CG2 THR A 4 13990 8889 14896 2483 1956 -2396 C +ATOM 41 N SER A 5 121.981 7.982 -42.432 1.00116.70 N +ANISOU 41 N SER A 5 16106 11564 16670 2803 2517 -3210 N +ATOM 42 CA SER A 5 122.975 8.671 -43.247 1.00122.60 C +ANISOU 42 CA SER A 5 16837 12604 17144 2839 2721 -3385 C +ATOM 43 C SER A 5 123.317 10.064 -42.713 1.00128.43 C +ANISOU 43 C SER A 5 17501 13666 17630 2768 2748 -3105 C +ATOM 44 O SER A 5 124.481 10.467 -42.712 1.00133.01 O +ANISOU 44 O SER A 5 17934 14410 18193 2852 2925 -3133 O +ATOM 45 CB SER A 5 122.473 8.779 -44.687 1.00127.34 C +ANISOU 45 CB SER A 5 17646 13318 17418 2741 2774 -3729 C +ATOM 46 OG SER A 5 121.108 9.163 -44.712 1.00135.31 O +ANISOU 46 OG SER A 5 18807 14370 18235 2568 2576 -3643 O +ATOM 47 N ASN A 6 122.303 10.783 -42.240 1.00122.78 N +ANISOU 47 N ASN A 6 16868 13033 16750 2608 2581 -2859 N +ATOM 48 CA ASN A 6 122.460 12.194 -41.897 1.00114.44 C +ANISOU 48 CA ASN A 6 15777 12275 15429 2507 2620 -2639 C +ATOM 49 C ASN A 6 122.348 12.537 -40.412 1.00108.55 C +ANISOU 49 C ASN A 6 14870 11544 14832 2498 2474 -2282 C +ATOM 50 O ASN A 6 122.712 13.640 -40.004 1.00110.16 O +ANISOU 50 O ASN A 6 14983 11984 14890 2435 2531 -2135 O +ATOM 51 CB ASN A 6 121.461 13.034 -42.695 1.00113.00 C +ANISOU 51 CB ASN A 6 15832 12254 14850 2339 2583 -2658 C +ATOM 52 CG ASN A 6 121.646 12.886 -44.191 1.00118.14 C +ANISOU 52 CG ASN A 6 16648 12982 15257 2366 2743 -2999 C +ATOM 53 OD1 ASN A 6 122.765 12.952 -44.698 1.00122.16 O +ANISOU 53 OD1 ASN A 6 17097 13580 15737 2449 2985 -3154 O +ATOM 54 ND2 ASN A 6 120.546 12.672 -44.905 1.00118.96 N +ANISOU 54 ND2 ASN A 6 16946 13074 15179 2302 2609 -3139 N +ATOM 55 N HIS A 7 121.845 11.605 -39.608 1.00100.48 N +ANISOU 55 N HIS A 7 13810 10269 14098 2560 2305 -2149 N +ATOM 56 CA HIS A 7 121.657 11.871 -38.183 1.00 91.49 C +ANISOU 56 CA HIS A 7 12535 9160 13066 2569 2162 -1799 C +ATOM 57 C HIS A 7 122.134 10.725 -37.300 1.00 97.74 C +ANISOU 57 C HIS A 7 13180 9725 14232 2793 2117 -1685 C +ATOM 58 O HIS A 7 122.456 9.647 -37.791 1.00101.23 O +ANISOU 58 O HIS A 7 13643 9923 14898 2924 2188 -1876 O +ATOM 59 CB HIS A 7 120.189 12.175 -37.884 1.00 86.30 C +ANISOU 59 CB HIS A 7 12021 8464 12306 2383 1977 -1628 C +ATOM 60 CG HIS A 7 119.634 13.303 -38.694 1.00101.46 C +ANISOU 60 CG HIS A 7 14094 10603 13853 2201 2000 -1699 C +ATOM 61 ND1 HIS A 7 119.265 13.157 -40.015 1.00 99.83 N +ANISOU 61 ND1 HIS A 7 14076 10384 13472 2153 2049 -1976 N +ATOM 62 CD2 HIS A 7 119.401 14.600 -38.379 1.00 89.60 C +ANISOU 62 CD2 HIS A 7 12588 9342 12114 2078 1988 -1527 C +ATOM 63 CE1 HIS A 7 118.823 14.314 -40.476 1.00 97.86 C +ANISOU 63 CE1 HIS A 7 13944 10363 12875 2029 2062 -1939 C +ATOM 64 NE2 HIS A 7 118.896 15.206 -39.503 1.00 93.14 N +ANISOU 64 NE2 HIS A 7 13235 9899 12253 1975 2035 -1667 N +END diff --git a/test/jalview/io/AnnotatedPDBFileInputTest.java b/test/jalview/io/AnnotatedPDBFileInputTest.java index e14a478..c0038a1 100644 --- a/test/jalview/io/AnnotatedPDBFileInputTest.java +++ b/test/jalview/io/AnnotatedPDBFileInputTest.java @@ -39,6 +39,7 @@ import jalview.structure.StructureImportSettings.StructureParser; import java.io.File; import java.util.List; +import org.junit.Assert; import org.testng.annotations.AfterClass; import org.testng.annotations.BeforeClass; import org.testng.annotations.BeforeMethod; @@ -101,18 +102,19 @@ public class AnnotatedPDBFileInputTest } } - @Test(groups = { "Functional" }) + @Test(groups = { "Functional" }, enabled = false) public void checkPDBannotationSource() { - + Assert.fail( + "This test is incorrect - does not verify that JmolParser's annotation rows can be recognised as generated by the Jmol parser."); for (SequenceI asq : al.getSequences()) { for (AlignmentAnnotation aa : asq.getAnnotation()) { System.out.println("CalcId: " + aa.getCalcId()); - if (StructureImportSettings.getDefaultPDBFileParser().equals( - StructureParser.JALVIEW_PARSER)) + if (StructureImportSettings.getDefaultPDBFileParser() + .equals(StructureParser.JALVIEW_PARSER)) { assertTrue(MCview.PDBfile.isCalcIdForFile(aa, pdbId)); } diff --git a/test/jalview/ws/PDBSequenceFetcherTest.java b/test/jalview/ws/PDBSequenceFetcherTest.java index 95863e7..0572c85 100644 --- a/test/jalview/ws/PDBSequenceFetcherTest.java +++ b/test/jalview/ws/PDBSequenceFetcherTest.java @@ -20,6 +20,7 @@ */ package jalview.ws; +import static org.testng.Assert.assertEquals; import static org.testng.AssertJUnit.assertTrue; import jalview.bin.Cache; @@ -30,6 +31,7 @@ import jalview.structure.StructureImportSettings; import jalview.structure.StructureImportSettings.StructureParser; import jalview.ws.seqfetcher.DbSourceProxy; +import java.util.Arrays; import java.util.List; import org.testng.annotations.BeforeClass; @@ -106,23 +108,45 @@ public class PDBSequenceFetcherTest testRetrieveProteinSeqFromPDB(); } + private class TestRetrieveObject + { + String id; + + int expectedHeight; + + public TestRetrieveObject(String id, int expectedHeight) + { + super(); + this.id = id; + this.expectedHeight = expectedHeight; + } + + } + + private List toRetrieve = Arrays.asList( + new TestRetrieveObject("1QIP", 4), + new TestRetrieveObject("4IM2", 1)); + private void testRetrieveProteinSeqFromPDB() throws Exception { List sps = sf.getSourceProxy("PDB"); - AlignmentI response = sps.get(0).getSequenceRecords("1QIP"); - assertTrue(response != null); - assertTrue(response.getHeight() == 4); - for (SequenceI sq : response.getSequences()) + for (TestRetrieveObject str : toRetrieve) { - assertTrue("No annotation transfered to sequence.", - sq.getAnnotation().length > 0); - assertTrue("No PDBEntry on sequence.", - sq.getAllPDBEntries().size() > 0); - org.testng.Assert - .assertEquals(sq.getEnd() - sq.getStart() + 1, - sq.getLength(), - "Sequence start/end doesn't match number of residues in sequence"); + AlignmentI response = sps.get(0).getSequenceRecords(str.id); + assertTrue("No aligment for " + str.id, response != null); + assertEquals(response.getHeight(), str.expectedHeight, + "Number of chains for " + str.id); + for (SequenceI sq : response.getSequences()) + { + assertTrue("No annotation transfered to sequence " + sq.getName(), + sq.getAnnotation().length > 0); + assertTrue("No PDBEntry on sequence " + sq.getName(), + sq.getAllPDBEntries().size() > 0); + org.testng.Assert.assertEquals(sq.getEnd() - sq.getStart() + 1, + sq.getLength(), + "Sequence start/end doesn't match number of residues in sequence for " + + sq.getName()); + } } } - }