|||)) 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 #4 is loaded. File /home/renz/code/ccl/lib/symlib read. SOURCE: cpl.io.coordinates.__init__ TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Coordinates file: ./1H2I.pdb.sub ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ a = 117.259 angstrom b = 127.319 angstrom c = 191.227 angstrom alpha= 90 degree beta = 90.29 degree gamma= 90 degree P21 monoclinic No. 4 Positions: 2 position 1: x, y, z 1 0 0 0 0 1 0 0 0 0 1 0 position 2: -x, y+1/2, -z -1 0 0 0 0 1 0 0.5 0 0 -1 0 209 AA or 23.826 kDa per monomer Input substructure ATOM 269 SD MET A 56 65.700 89.309 140.605 1.00 87.73 S ATOM 432 SD MET A 78 52.849 61.038 145.774 1.00 32.70 S ATOM 1739 SD MET B 56 41.791 94.228 127.405 1.00 87.19 S ATOM 1902 SD MET B 78 35.046 64.660 136.141 1.00 28.49 S ATOM 3209 SD MET C 56 14.601 97.506 129.291 1.00 90.97 S ATOM 3372 SD MET C 78 14.653 67.232 137.779 1.00 29.82 S ATOM 4679 SD MET D 56 -7.560 98.764 145.692 1.00 87.78 S ATOM 4842 SD MET D 78 -2.047 68.088 149.867 1.00 38.47 S ATOM 6149 SD MET E 56 -17.635 97.231 171.217 1.00 97.23 S ATOM 6312 SD MET E 78 -9.433 66.807 169.272 1.00 51.20 S ATOM 7619 SD MET F 56 -12.358 93.456 198.179 1.00115.58 S ATOM 7782 SD MET F 78 -5.262 64.151 189.245 1.00 61.50 S ATOM 9089 SD MET G 56 6.770 88.804 217.559 1.00108.09 S ATOM 9252 SD MET G 78 9.046 60.439 203.734 1.00 67.78 S ATOM 10559 SD MET H 56 33.275 84.354 223.477 1.00102.74 S ATOM 10722 SD MET H 78 28.954 57.232 208.037 1.00 73.82 S ATOM 12029 SD MET I 56 59.055 81.615 214.085 1.00101.07 S ATOM 12192 SD MET I 78 48.284 55.243 200.807 1.00 56.69 S ATOM 13499 SD MET J 56 76.187 81.861 192.103 1.00 98.77 S ATOM 13662 SD MET J 78 60.898 55.468 184.261 1.00 55.86 S ATOM 14969 SD MET K 56 78.575 84.739 164.698 1.00 97.98 S ATOM 15132 SD MET K 78 62.553 57.649 163.807 1.00 42.75 S ATOM 16439 SD MET L 56 60.680 80.173 123.218 1.00 80.00 S ATOM 16602 SD MET L 78 70.873 54.022 108.953 1.00 32.19 S ATOM 17909 SD MET M 56 87.197 83.050 129.767 1.00 80.88 S ATOM 18072 SD MET M 78 90.877 56.156 113.748 1.00 30.84 S ATOM 19379 SD MET N 56 112.927 88.067 120.949 1.00 87.82 S ATOM 19542 SD MET N 78 109.992 59.967 106.992 1.00 30.37 S ATOM 20849 SD MET O 56 129.640 93.214 99.433 1.00 86.24 S ATOM 21012 SD MET O 78 122.540 63.745 90.706 1.00 33.83 S ATOM 22319 SD MET P 56 131.938 97.067 72.213 1.00 88.66 S ATOM 22482 SD MET P 78 123.901 66.654 70.296 1.00 39.04 S ATOM 23789 SD MET Q 56 119.084 98.729 48.020 1.00 98.55 S ATOM 23952 SD MET Q 78 114.048 67.856 52.082 1.00 38.76 S ATOM 25259 SD MET R 56 95.093 97.337 34.108 1.00 94.48 S ATOM 25422 SD MET R 78 96.046 66.856 41.925 1.00 37.00 S ATOM 26729 SD MET S 56 67.907 93.453 35.486 1.00 94.95 S ATOM 26892 SD MET S 78 75.532 63.973 43.099 1.00 41.98 S ATOM 28199 SD MET T 56 45.727 88.286 51.344 1.00 88.82 S ATOM 28362 SD MET T 78 59.311 60.034 54.944 1.00 41.59 S ATOM 29669 SD MET U 56 35.888 83.050 76.638 1.00 85.58 S ATOM 29832 SD MET U 78 52.176 56.113 74.062 1.00 41.71 S ATOM 31139 SD MET V 56 41.426 80.028 103.448 1.00 87.81 S ATOM 31302 SD MET V 78 56.553 53.938 94.158 1.00 34.44 S SOURCE: ncsymm.py TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 0 1 2 3 4 5 6 7 8 9 10 11 12 _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ _____ 12029 1739 16439 17909 7619 269 22319 23789 28199 9089 19379 20849 29669 12192 1902 16602 18072 7782 432 22482 23952 28362 9252 19542 21012 29832 13 14 15 16 17 18 19 20 21 _____ _____ _____ _____ _____ _____ _____ _____ _____ 26729 14969 25259 10559 13499 31139 4679 3209 6149 26892 15132 25422 10722 13662 31302 4842 3372 6312 Sites in each row are related by NCS. Sites in each column belong to a rigid nominal monomer. Site 0 12029 59.0550 81.6150 214.0850 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 1739 41.7910 94.2280 127.4050 Polar 10.1522 -39.6455 130.9091 Matrix -0.6244 0.1361 0.7692 0.3061 0.9486 0.0806 -0.7187 0.2858 -0.6339 Vector 51.8283 -3.7677 -29.5718 Site 2 16439 60.6800 80.1730 123.2180 Polar 174.9410 -77.3013 66.5537 Matrix 0.3981 -0.0905 -0.9129 0.0673 0.9953 -0.0694 0.9149 -0.0338 0.4023 Vector -52.2689 -3.7150 61.8774 Site 3 17909 87.1970 83.0500 129.7670 Polar -161.6860 97.0154 35.7115 Matrix 0.8122 -0.1889 -0.5519 0.1752 0.9814 -0.0781 0.5564 -0.0333 0.8303 Vector -50.6680 -6.0301 80.1805 Site 4 7619 -12.3580 93.4560 198.1790 Polar 169.8476 140.3550 98.1819 Matrix -0.1213 0.2639 -0.9569 0.0413 0.9645 0.2608 0.9918 -0.0079 -0.1279 Vector -3.7909 6.1380 -49.1486 Site 5 269 65.7000 89.3090 140.6050 Polar -10.1524 140.3550 98.1819 Matrix -0.1213 0.0413 0.9918 0.2639 0.9645 -0.0079 -0.9569 0.2608 -0.1279 Vector 48.0303 -5.3074 -11.5129 Site 6 22319 131.9380 97.0670 72.2130 Polar 19.1137 -87.0266 67.6935 Matrix 0.3797 -0.2926 0.8776 0.3125 0.9335 0.1760 -0.8707 0.2074 0.4459 Vector 40.2289 34.7172 -4.5785 Site 7 23789 119.0840 98.7290 48.0200 Polar 13.9067 -87.8159 99.6971 Matrix -0.1683 -0.2263 0.9594 0.2471 0.9325 0.2634 -0.9542 0.2814 -0.1010 Vector 8.4608 1.6606 84.5904 Site 8 28199 45.7270 88.2860 51.3440 Polar -173.9562 -91.5300 163.2094 Matrix -0.9574 0.0249 -0.2878 -0.0359 0.9783 0.2041 0.2867 0.2057 -0.9357 Vector -9.4682 5.5493 38.4266 Site 9 9089 6.7700 88.8040 217.5590 Polar 169.8475 140.3545 65.4546 Matrix 0.4262 0.1804 -0.8865 -0.0242 0.9818 0.1882 0.9043 -0.0587 0.4228 Vector -12.4918 5.4717 -32.8154 Site 10 19379 112.9270 88.0670 120.9490 Polar 95.0338 -84.9928 15.7898 Matrix 0.9626 -0.2703 -0.0206 0.2697 0.9626 -0.0269 0.0271 0.0204 0.9994 Vector -39.4430 -6.4965 94.9016 Site 11 20849 129.6400 93.2140 99.4330 Polar 31.8263 -86.1551 36.7675 Matrix 0.8013 -0.3090 0.5123 0.3209 0.9447 0.0678 -0.5049 0.1101 0.8561 Vector -22.1573 -4.9664 101.3664 Site 12 29669 35.8880 83.0500 76.6380 Polar -176.3933 -95.9746 130.8222 Matrix -0.6536 0.0365 -0.7559 -0.0582 0.9935 0.0983 0.7546 0.1082 -0.6472 Vector -27.7817 3.1672 37.0609 Site 13 26729 67.9070 93.4530 35.4860 Polar -8.2944 90.2561 164.3752 Matrix -0.9630 -0.0376 0.2667 0.0401 0.9591 0.2801 -0.2663 0.2804 -0.9222 Vector 6.3529 6.1032 -141.7744 Site 14 14969 78.5750 84.7390 164.6980 Polar 10.1525 -39.6455 65.4546 Matrix 0.4262 -0.0242 0.9043 0.1804 0.9818 -0.0587 -0.8865 0.1882 0.4228 Vector 35.1316 -5.0466 1.7713 Site 15 25259 95.0930 97.3370 34.1080 Polar -10.7369 91.3392 131.9857 Matrix -0.6689 -0.1313 0.7317 0.1456 0.9421 0.3022 -0.7289 0.3086 -0.6111 Vector 13.0366 4.6536 -124.5655 Site 16 10559 33.2750 84.3540 223.4770 Polar -169.8474 -39.6481 32.7273 Matrix 0.8442 0.0820 -0.5298 -0.0396 0.9951 0.0910 0.5346 -0.0558 0.8433 Vector -11.0788 3.1837 -14.4936 Site 17 13499 76.1870 81.8610 192.1030 Polar -10.1526 140.3522 32.7273 Matrix 0.8442 -0.0396 0.5346 0.0820 0.9951 -0.0558 -0.5298 0.0910 0.8433 Vector 17.2268 -3.0681 6.0633 Site 18 31139 41.4260 80.0280 103.4480 Polar 179.2430 30.2884 98.5397 Matrix -0.1483 -0.0065 -0.9889 -0.0197 0.9998 -0.0036 0.9887 0.0189 -0.1484 Vector -43.7372 -0.2864 45.8030 Site 19 4679 -7.5600 98.7640 145.6920 Polar -169.8479 -39.6458 163.6364 Matrix -0.9234 0.2935 -0.2474 0.2301 0.9391 0.2552 0.3072 0.1787 -0.9347 Vector 30.5693 2.3413 -57.3845 Site 20 3209 14.6010 97.5060 129.2910 Polar -10.1521 140.3542 163.6364 Matrix -0.9234 0.2301 0.3072 0.2935 0.9391 0.1787 -0.2474 0.2552 -0.9347 Vector 45.3191 -0.9163 -46.6720 Site 21 6149 -17.6350 97.2310 171.2170 Polar 169.8478 140.3546 130.9091 Matrix -0.6244 0.3061 -0.7187 0.1361 0.9486 0.2858 0.7692 0.0806 -0.6339 Vector 12.2616 4.9711 -58.3077 Sites not related by NCS: None Missing sites completed None ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~