|||)) Welcome to CPL M0.15.9 |||\\ Renz Research, Inc. Loading the Space-group Database ... __________ \ ____ / \ \ / / \ \/ / \ / \/ Yield! .................................................... File /home/renz/code/ccl/lib/symlib is open for read. ............................................................... The space-group #5 is loaded. File /home/renz/code/ccl/lib/symlib read. SOURCE: cpl.io.coordinates.__init__ TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Coordinates file: ./1HKX.pdb.sub ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ a = 147.946 angstrom b = 118.043 angstrom c = 157.82 angstrom alpha= 90 degree beta = 110.91 degree gamma= 90 degree C2 monoclinic No. 5 Positions: 4 position 1: x, y, z 1 0 0 0 0 1 0 0 0 0 1 0 position 2: -x, y, -z -1 0 0 0 0 1 0 0 0 0 -1 0 position 3: x+1/2, y+1/2, z 1 0 0 0.5 0 1 0 0.5 0 0 1 0 position 4: -x+1/2, y+1/2, -z -1 0 0 0.5 0 1 0 0.5 0 0 -1 0 335 AA or 38.19 kDa per monomer Input substructure ATOM 7 SD MET A 335 0.712 -11.074 43.902 1.00 99.41 S ATOM 307 SD MET A 372 5.828 15.828 17.183 1.00 60.33 S ATOM 340 SD MET A 377 -3.330 20.762 17.747 1.00 55.21 S ATOM 715 SD MET A 422 -6.522 9.994 30.140 1.00 59.99 S ATOM 1404 SD MET B 372 -19.184 14.599 39.754 1.00 58.75 S ATOM 1437 SD MET B 377 -9.061 16.613 40.669 1.00 53.16 S ATOM 1812 SD MET B 422 -8.317 11.537 24.626 1.00 59.22 S ATOM 2525 SD MET C 372 -18.890 37.721 -1.568 1.00 63.33 S ATOM 2558 SD MET C 377 -22.842 46.260 3.159 1.00 55.73 S ATOM 2933 SD MET C 422 -33.394 35.177 9.981 1.00 63.44 S ATOM 3639 SD MET D 372 -41.749 41.098 23.003 1.00 61.92 S ATOM 3672 SD MET D 377 -32.729 35.826 22.434 1.00 54.96 S ATOM 4047 SD MET D 422 -33.287 40.154 6.038 1.00 63.27 S ATOM 4496 SD MET E 335 -57.309 65.999 -2.673 1.00 99.93 S ATOM 4796 SD MET E 372 -21.906 76.154 -2.066 1.00 64.44 S ATOM 4829 SD MET E 377 -20.421 81.498 6.828 1.00 54.27 S ATOM 5204 SD MET E 422 -36.218 77.091 10.073 1.00 58.43 S ATOM 5917 SD MET F 372 -40.176 78.901 26.095 1.00 55.74 S ATOM 5950 SD MET F 377 -36.544 70.567 20.902 1.00 53.18 S ATOM 6325 SD MET F 422 -32.661 81.928 9.008 1.00 62.79 S ATOM 7014 SD MET G 372 -0.385 102.544 16.954 1.00 61.60 S ATOM 7047 SD MET G 377 2.618 100.652 26.689 1.00 49.48 S ATOM 7422 SD MET G 422 -12.943 105.621 30.638 1.00 61.32 S ATOM 7867 SD MET H 335 7.568 128.011 34.903 1.00 99.44 S ATOM 8167 SD MET H 372 -17.465 101.399 45.883 1.00 67.23 S ATOM 8200 SD MET H 377 -18.757 96.401 36.788 1.00 54.46 S ATOM 8575 SD MET H 422 -7.340 107.227 31.206 1.00 59.91 S ATOM 9256 SD MET I 372 30.536 94.126 40.116 1.00 64.97 S ATOM 9289 SD MET I 377 29.431 86.376 46.995 1.00 52.97 S ATOM 9664 SD MET I 422 21.685 97.896 56.219 1.00 62.97 S ATOM 10377 SD MET J 372 12.611 91.592 68.543 1.00 51.48 S ATOM 10410 SD MET J 377 10.179 94.025 58.689 1.00 52.26 S ATOM 10785 SD MET J 422 26.433 94.148 56.531 1.00 68.76 S ATOM 11466 SD MET K 372 44.647 60.840 50.915 1.00 61.34 S ATOM 11499 SD MET K 377 38.254 52.998 53.390 1.00 58.21 S ATOM 11874 SD MET K 422 36.336 61.038 68.340 1.00 53.88 S ATOM 12555 SD MET L 372 23.229 55.818 77.193 1.00 60.41 S ATOM 12588 SD MET L 377 24.349 63.485 70.103 1.00 51.25 S ATOM 12963 SD MET L 422 38.813 55.983 65.685 1.00 59.72 S ATOM 13676 SD MET M 372 33.905 25.201 42.528 1.00 54.51 S ATOM 13709 SD MET M 377 24.011 23.126 41.721 1.00 44.80 S ATOM 14084 SD MET M 422 24.903 22.136 57.584 1.00 61.21 S ATOM 14773 SD MET N 372 9.419 21.809 64.925 1.00 60.94 S ATOM 14806 SD MET N 377 16.040 29.642 62.773 1.00 53.89 S ATOM 15181 SD MET N 422 23.426 18.502 52.660 1.00 58.47 S ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SOURCE: ncsymm.py TYPE: result 0 1 2 3 4 5 6 7 8 9 10 11 12 _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ 8575 2933 4047 1812 15181 715 11874 14084 9664 10785 5204 12963 6325 7047 3672 2558 340 13709 1437 12588 14806 10410 9289 5950 11499 4829 7014 3639 2525 307 13676 1404 12555 14773 10377 9256 5917 11466 4796 13 _____ 7422 8200 8167 Sites in each row are related by NCS. Sites in each column belong to a rigid nominal monomer. Site 0 8575 -7.3400 107.2270 31.2060 Polar 0.0000 0.0000 0.0000 Matrix 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 Vector 0.0000 0.0000 0.0000 Site 1 2933 -33.3940 35.1770 9.9810 Polar -115.0371 143.2025 178.7848 Matrix 0.0528 -0.6255 0.7784 -0.6025 -0.6416 -0.4747 0.7964 -0.4439 -0.4108 Vector 157.4395 114.5629 75.9479 Site 2 4047 -33.2870 40.1540 6.0380 Polar -94.2893 50.9457 100.9273 Matrix 0.2800 -0.7044 -0.6522 0.8162 -0.1829 0.5480 -0.5053 -0.6858 0.5238 Vector 23.1310 -72.4950 134.4556 Site 3 1812 -8.3170 11.5370 24.6260 Polar 94.6743 -129.2150 151.1443 Matrix -0.1310 -0.2763 -0.9521 0.4690 -0.8634 0.1861 -0.8734 -0.4221 0.2427 Vector 50.2487 101.5985 56.1674 Site 4 15181 23.4260 18.5020 52.6600 Polar -88.5487 -129.1887 154.4536 Matrix -0.1432 0.3646 -0.9201 -0.3037 -0.9010 -0.3097 -0.9419 0.2351 0.2398 Vector 160.4188 122.3548 13.8495 Site 5 715 -6.5220 9.9940 30.1400 Polar -89.9279 -39.1532 180.0000 Matrix 0.2027 -0.0020 0.9792 -0.0020 -1.0000 -0.0016 0.9792 -0.0016 -0.2027 Vector -35.3239 117.0662 43.8526 Site 6 11874 36.3360 61.0380 68.3400 Polar 37.8385 -41.7236 176.9609 Matrix -0.5796 0.7010 0.4155 0.7443 0.2479 0.6201 0.3317 0.6687 -0.6655 Vector 30.0210 -89.8097 -29.3690 Site 7 14084 24.9030 22.1360 57.5840 Polar 63.1643 -40.8613 175.7716 Matrix -0.0877 0.5654 0.8201 0.6515 -0.5902 0.4766 0.7536 0.5761 -0.3166 Vector -62.4315 74.7492 11.5029 Site 8 9664 21.6850 97.8960 56.2190 Polar 12.8658 -46.5329 178.0540 Matrix -0.9525 0.2931 0.0826 0.3041 0.9009 0.3098 0.0164 0.3202 -0.9472 Vector 121.4966 -51.0301 48.9353 Site 9 10785 26.4330 94.1480 56.5310 Polar -88.5097 -123.7480 58.3158 Matrix 0.6717 0.7142 -0.1970 -0.7005 0.5256 -0.4828 -0.2413 0.4623 0.8533 Vector -38.9991 48.0646 -21.7233 Site 10 5204 -36.2180 77.0910 10.0730 Polar 140.0838 -33.1677 177.8137 Matrix -0.4225 -0.8370 0.3477 -0.8102 0.1768 -0.5588 0.4062 -0.5178 -0.7529 Vector 187.5183 69.9355 92.0807 Site 11 12963 38.8130 55.9830 65.6850 Polar 88.1264 53.1341 104.8653 Matrix 0.1952 0.7975 -0.5709 -0.7482 -0.2552 -0.6124 -0.6341 0.5467 0.5469 Vector -27.5152 96.9618 -14.5184 Site 12 6325 -32.6610 81.9280 9.0080 Polar -92.9668 50.9917 50.3956 Matrix 0.7807 -0.5861 -0.2167 0.6097 0.6385 0.4697 -0.1370 -0.4989 0.8558 Vector 74.7587 -86.9115 55.0851 Site 13 7422 -12.9430 105.6210 30.6380 Polar 15.5250 156.5130 180.0000 Matrix -0.8795 -0.4731 0.0524 -0.4731 0.8567 -0.2056 0.0524 -0.2056 -0.9772 Vector 29.7540 16.8263 83.5098 Sites not related by NCS: None Missing sites completed None ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~