from __future__ import absolute_import, division, print_function from libtbx import easy_run small_pdb = ''' CRYST1 67.764 73.374 89.188 90.00 90.00 90.00 P 21 21 21 SCALE1 0.014757 0.000000 0.000000 0.00000 SCALE2 0.000000 0.013629 0.000000 0.00000 SCALE3 0.000000 0.000000 0.011212 0.00000 ATOM 1 CD1 LEU B 72 8.667 -35.470 -5.077 1.00 59.79 C ANISOU 1 CD1 LEU B 72 6414 8428 7875 523 1603 1997 C ATOM 2 OD2 ASP B 73 12.724 -38.374 -11.812 1.00 88.34 O ANISOU 2 OD2 ASP B 73 10138 12571 10858 -103 489 1759 O ATOM 3 NH2 ARG B 75 14.028 -38.071 -14.297 1.00 37.51 N ANISOU 3 NH2 ARG B 75 3656 6350 4245 -76 315 1819 N ATOM 4 CE LYS B 82 17.480 -35.482 -12.533 1.00 53.69 C ANISOU 4 CE LYS B 82 6220 7461 6719 236 729 1552 C ATOM 5 NZ LYS B 82 16.277 -34.849 -13.106 1.00 47.71 N ANISOU 5 NZ LYS B 82 5220 6893 6016 349 794 1830 N TER ATOM 6 C6 DG C 5 13.380 -35.454 -16.997 1.00 55.38 C ANISOU 6 C6 DG C 5 7038 7537 6465 -2349 -2046 1030 C ATOM 7 O6 DG C 5 12.844 -35.974 -16.003 1.00 55.39 O ANISOU 7 O6 DG C 5 6490 7702 6853 -2340 -2093 1187 O ATOM 8 N1 DG C 5 12.788 -34.348 -17.615 1.00 55.50 N ANISOU 8 N1 DG C 5 7219 7595 6272 -2261 -2308 1153 N ATOM 9 C5 DG C 6 15.752 -32.181 -16.614 1.00 49.45 C ANISOU 9 C5 DG C 6 6580 6784 5425 -1809 -942 838 C ATOM 10 C6 DG C 6 14.837 -32.426 -15.573 1.00 47.58 C ANISOU 10 C6 DG C 6 5799 6807 5471 -1736 -1178 1041 C ATOM 11 O6 DG C 6 14.820 -33.371 -14.798 1.00 48.06 O ANISOU 11 O6 DG C 6 5544 6935 5781 -1777 -1175 1056 O ATOM 12 N1 DG C 6 13.878 -31.427 -15.468 1.00 46.77 N ANISOU 12 N1 DG C 6 5555 6852 5363 -1576 -1370 1262 N ATOM 13 C2 DG C 6 13.795 -30.332 -16.288 1.00 48.97 C ANISOU 13 C2 DG C 6 6199 7043 5364 -1495 -1408 1290 C ATOM 14 N2 DG C 6 12.777 -29.485 -16.060 1.00 49.05 N ANISOU 14 N2 DG C 6 5979 7190 5466 -1303 -1608 1541 N ATOM 15 N3 DG C 6 14.631 -30.103 -17.301 1.00 51.62 N ANISOU 15 N3 DG C 6 7118 7128 5367 -1581 -1217 1106 N ATOM 16 O2 DC C 7 14.973 -27.621 -14.169 1.00 47.56 O ANISOU 16 O2 DC C 7 5780 6947 5345 -996 -605 1243 O ATOM 17 C3' DA C 16 37.852 -9.655 4.024 1.00183.91 C ANISOU 17 C3' DA C 16 24314 16850 28714 -7056 -9451 -4932 C ATOM 18 O3' DA C 16 38.675 -8.488 3.955 1.00187.48 O ANISOU 18 O3' DA C 16 24548 17238 29446 -7688 -8925 -5266 O TER ATOM 19 C5' DG D 10 11.714 -32.153 -4.599 1.00 52.39 C ANISOU 19 C5' DG D 10 5649 7656 6599 612 672 1410 C ATOM 20 C4' DG D 10 11.196 -31.311 -5.747 1.00 52.11 C ANISOU 20 C4' DG D 10 5418 7630 6751 490 384 1385 C ATOM 21 O4' DG D 10 12.222 -31.189 -6.760 1.00 49.39 O ANISOU 21 O4' DG D 10 5315 7201 6250 233 30 1112 O ATOM 22 C3' DG D 10 9.952 -31.848 -6.451 1.00 54.58 C ANISOU 22 C3' DG D 10 5206 7973 7559 275 284 1638 C ATOM 23 O3' DG D 10 9.016 -30.796 -6.576 1.00 58.75 O ANISOU 23 O3' DG D 10 5490 8567 8267 512 297 1794 O ATOM 24 C2' DG D 10 10.477 -32.307 -7.809 1.00 51.83 C ANISOU 24 C2' DG D 10 4978 7529 7186 -143 -178 1447 C ATOM 25 C1' DG D 10 11.640 -31.352 -8.025 1.00 49.44 C ANISOU 25 C1' DG D 10 5132 7167 6485 -32 -268 1161 C ATOM 26 N9 DG D 10 12.684 -31.840 -8.943 1.00 47.12 N ANISOU 26 N9 DG D 10 5146 6716 6042 -316 -476 956 N ATOM 27 C8 DG D 10 13.307 -33.070 -8.914 1.00 46.20 C ANISOU 27 C8 DG D 10 5133 6515 5904 -515 -409 937 C ATOM 28 N7 DG D 10 14.254 -33.199 -9.818 1.00 44.53 N ANISOU 28 N7 DG D 10 5246 6119 5554 -679 -524 774 N ATOM 29 C5 DG D 10 14.280 -31.969 -10.477 1.00 43.30 C ANISOU 29 C5 DG D 10 5225 5914 5314 -597 -675 667 C ATOM 30 C6 DG D 10 15.112 -31.506 -11.556 1.00 41.62 C ANISOU 30 C6 DG D 10 5395 5462 4955 -668 -744 507 C ATOM 31 O6 DG D 10 15.979 -32.137 -12.188 1.00 41.25 O ANISOU 31 O6 DG D 10 5636 5194 4842 -819 -674 445 O ATOM 32 N1 DG D 10 14.797 -30.192 -11.935 1.00 41.60 N ANISOU 32 N1 DG D 10 5469 5445 4892 -509 -832 459 N ATOM 33 C2 DG D 10 13.813 -29.418 -11.332 1.00 43.73 C ANISOU 33 C2 DG D 10 5468 5915 5233 -286 -849 563 C ATOM 34 N2 DG D 10 13.646 -28.173 -11.808 1.00 43.93 N ANISOU 34 N2 DG D 10 5658 5867 5167 -113 -891 518 N ATOM 35 N3 DG D 10 13.041 -29.841 -10.321 1.00 45.36 N ANISOU 35 N3 DG D 10 5302 6335 5597 -199 -748 732 N ATOM 36 C4 DG D 10 13.317 -31.120 -9.954 1.00 44.89 C ANISOU 36 C4 DG D 10 5171 6288 5599 -373 -668 771 C ATOM 37 P DC D 11 7.464 -31.076 -6.856 1.00 64.47 P ANISOU 37 P DC D 11 5497 9365 9635 459 284 2173 P ATOM 38 OP1 DC D 11 6.694 -30.199 -5.955 1.00 68.29 O ANISOU 38 OP1 DC D 11 5821 9892 10233 961 768 2440 O ATOM 39 OP2 DC D 11 7.221 -32.542 -6.838 1.00 66.22 O ANISOU 39 OP2 DC D 11 5442 9536 10183 92 297 2280 O ATOM 40 O5' DC D 11 7.294 -30.564 -8.369 1.00 64.31 O ANISOU 40 O5' DC D 11 5423 9353 9659 251 -357 2068 O ATOM 41 C5' DC D 11 7.627 -29.216 -8.713 1.00 63.28 C ANISOU 41 C5' DC D 11 5632 9211 9200 523 -437 1929 C ATOM 42 C4' DC D 11 8.011 -29.086 -10.181 1.00 62.67 C ANISOU 42 C4' DC D 11 5821 9041 8950 261 -1009 1721 C ATOM 43 O4' DC D 11 9.255 -29.758 -10.428 1.00 58.49 O ANISOU 43 O4' DC D 11 5760 8365 8097 -24 -1057 1430 O ATOM 44 C3' DC D 11 7.016 -29.681 -11.186 1.00 67.45 C ANISOU 44 C3' DC D 11 6000 9677 9951 -27 -1557 1885 C ATOM 45 O3' DC D 11 6.256 -28.657 -11.805 1.00 72.04 O ANISOU 45 O3' DC D 11 6413 10328 10632 230 -1830 2033 O ATOM 46 C2' DC D 11 7.890 -30.400 -12.212 1.00 64.48 C ANISOU 46 C2' DC D 11 6150 9097 9252 -428 -1934 1593 C ATOM 47 C1' DC D 11 9.306 -30.020 -11.805 1.00 58.64 C ANISOU 47 C1' DC D 11 5982 8251 8047 -301 -1549 1328 C ATOM 48 N1 DC D 11 10.301 -31.101 -12.087 1.00 54.72 N ANISOU 48 N1 DC D 11 5853 7578 7362 -630 -1553 1136 N ATOM 49 C2 DC D 11 11.214 -30.932 -13.141 1.00 52.51 C ANISOU 49 C2 DC D 11 6165 7054 6734 -727 -1703 915 C ATOM 50 O2 DC D 11 11.240 -29.851 -13.751 1.00 52.40 O ANISOU 50 O2 DC D 11 6386 6974 6548 -537 -1809 863 O ATOM 51 N3 DC D 11 12.076 -31.957 -13.436 1.00 51.07 N ANISOU 51 N3 DC D 11 6319 6673 6412 -983 -1636 793 N ATOM 52 C4 DC D 11 12.018 -33.112 -12.738 1.00 51.92 C ANISOU 52 C4 DC D 11 6202 6832 6694 -1150 -1478 871 C ATOM 53 N4 DC D 11 12.895 -34.084 -13.036 1.00 50.99 N ANISOU 53 N4 DC D 11 6456 6495 6424 -1347 -1360 775 N ATOM 54 C5 DC D 11 11.056 -33.313 -11.693 1.00 53.75 C ANISOU 54 C5 DC D 11 5848 7303 7273 -1078 -1345 1085 C ATOM 55 C6 DC D 11 10.213 -32.306 -11.428 1.00 54.96 C ANISOU 55 C6 DC D 11 5658 7636 7588 -821 -1379 1220 C ATOM 56 P DC D 12 4.982 -29.027 -12.712 1.00 79.92 P ANISOU 56 P DC D 12 6815 11412 12140 35 -2495 2280 P ATOM 57 OP1 DC D 12 4.045 -27.883 -12.655 1.00 84.68 O ANISOU 57 OP1 DC D 12 7009 12168 12999 510 -2460 2587 O ATOM 58 OP2 DC D 12 4.513 -30.390 -12.342 1.00 82.50 O ANISOU 58 OP2 DC D 12 6639 11752 12957 -372 -2514 2401 O ATOM 59 O5' DC D 12 5.591 -29.119 -14.190 1.00 78.68 O ANISOU 59 O5' DC D 12 7339 11049 11508 -225 -3141 1981 O ATOM 60 C5' DC D 12 6.341 -28.033 -14.735 1.00 75.42 C ANISOU 60 C5' DC D 12 7617 10501 10539 57 -3086 1788 C ATOM 61 C4' DC D 12 7.081 -28.473 -15.987 1.00 73.85 C ANISOU 61 C4' DC D 12 8167 10013 9878 -235 -3505 1508 C ATOM 62 O4' DC D 12 8.144 -29.361 -15.612 1.00 68.93 O ANISOU 62 O4' DC D 12 7855 9247 9089 -518 -3156 1294 O ATOM 63 C1' DC D 12 8.392 -30.247 -16.669 1.00 69.20 C ANISOU 63 C1' DC D 12 8373 9022 8899 -878 -3589 1142 C ATOM 64 N1 DC D 12 8.969 -31.516 -16.114 1.00 65.22 N ANISOU 64 N1 DC D 12 7875 8442 8465 -1214 -3298 1054 N ATOM 65 C2 DC D 12 10.097 -32.088 -16.724 1.00 61.84 C ANISOU 65 C2 DC D 12 8201 7678 7618 -1383 -3174 828 C ATOM 66 O2 DC D 12 10.648 -31.493 -17.653 1.00 61.62 O ANISOU 66 O2 DC D 12 8828 7406 7177 -1244 -3231 703 O ATOM 67 N3 DC D 12 10.570 -33.278 -16.249 1.00 59.55 N ANISOU 67 N3 DC D 12 7919 7307 7399 -1647 -2908 788 N ATOM 68 C4 DC D 12 9.933 -33.914 -15.251 1.00 60.34 C ANISOU 68 C4 DC D 12 7360 7627 7939 -1767 -2789 947 C ATOM 69 N4 DC D 12 10.438 -35.079 -14.825 1.00 58.98 N ANISOU 69 N4 DC D 12 7286 7338 7787 -1987 -2495 915 N ATOM 70 C5 DC D 12 8.755 -33.372 -14.641 1.00 63.69 C ANISOU 70 C5 DC D 12 7020 8364 8816 -1619 -2885 1183 C ATOM 71 C6 DC D 12 8.305 -32.190 -15.105 1.00 65.90 C ANISOU 71 C6 DC D 12 7254 8739 9047 -1342 -3145 1236 C TER HETATM 72 O HOH B 355 10.526 -35.905 -9.116 1.00 45.59 O HETATM 73 O HOH D 105 4.788 -32.025 -5.002 1.00 63.52 O HETATM 74 O HOH D 108 9.056 -30.329 -2.445 1.00 63.77 O END ''' large_pdb = ''' CRYST1 67.764 73.374 89.188 90.00 90.00 90.00 P 21 21 21 SCALE1 0.014757 0.000000 0.000000 0.00000 SCALE2 0.000000 0.013629 0.000000 0.00000 SCALE3 0.000000 0.000000 0.011212 0.00000 ATOM 1 CA SER B 71 13.994 -39.212 -4.120 1.00 45.22 C ANISOU 1 CA SER B 71 5466 6212 5502 -96 997 1012 C ATOM 2 C SER B 71 12.571 -39.663 -4.589 1.00 50.17 C ANISOU 2 C SER B 71 5879 7033 6149 -132 964 1216 C ATOM 3 O SER B 71 12.262 -40.864 -4.559 1.00 49.13 O ANISOU 3 O SER B 71 5722 6986 5958 -273 854 1220 O ATOM 4 CB SER B 71 14.796 -38.614 -5.271 1.00 45.76 C ANISOU 4 CB SER B 71 5553 6230 5602 -72 937 1003 C ATOM 5 OG SER B 71 14.965 -39.550 -6.319 1.00 45.13 O ANISOU 5 OG SER B 71 5444 6258 5445 -202 754 1021 O ATOM 6 N LEU B 72 11.699 -38.711 -4.977 1.00 48.67 N ANISOU 6 N LEU B 72 5526 6910 6058 -5 1067 1390 N ATOM 7 CA LEU B 72 10.334 -39.015 -5.453 1.00 50.38 C ANISOU 7 CA LEU B 72 5509 7338 6295 -29 1037 1605 C ATOM 8 C LEU B 72 10.357 -39.904 -6.717 1.00 58.22 C ANISOU 8 C LEU B 72 6426 8488 7208 -190 816 1628 C ATOM 9 O LEU B 72 9.649 -40.909 -6.806 1.00 61.15 O ANISOU 9 O LEU B 72 6697 8995 7543 -329 717 1670 O ATOM 10 CB LEU B 72 9.546 -37.719 -5.735 1.00 51.47 C ANISOU 10 CB LEU B 72 5480 7515 6561 160 1196 1807 C ATOM 11 CG LEU B 72 9.294 -36.752 -4.569 1.00 56.90 C ANISOU 11 CG LEU B 72 6211 8058 7352 332 1444 1792 C ATOM 12 CD1 LEU B 72 8.667 -35.470 -5.077 1.00 59.79 C ANISOU 12 CD1 LEU B 72 6414 8428 7875 523 1603 1997 C ATOM 13 CD2 LEU B 72 8.398 -37.364 -3.475 1.00 54.12 C ANISOU 13 CD2 LEU B 72 5814 7778 6971 310 1511 1824 C ATOM 14 N ASP B 73 11.181 -39.505 -7.668 1.00 54.44 N ANISOU 14 N ASP B 73 5994 7984 6705 -172 751 1590 N ATOM 15 CA ASP B 73 11.484 -40.139 -8.937 1.00 55.25 C ANISOU 15 CA ASP B 73 6061 8221 6710 -296 560 1571 C ATOM 16 C ASP B 73 12.080 -41.544 -8.698 1.00 56.62 C ANISOU 16 C ASP B 73 6382 8333 6798 -487 428 1371 C ATOM 17 O ASP B 73 11.678 -42.493 -9.366 1.00 57.96 O ANISOU 17 O ASP B 73 6469 8649 6906 -643 282 1361 O ATOM 18 CB ASP B 73 12.562 -39.251 -9.613 1.00 57.88 C ANISOU 18 CB ASP B 73 6477 8461 7052 -192 579 1542 C ATOM 19 CG ASP B 73 12.772 -39.405 -11.096 1.00 79.37 C ANISOU 19 CG ASP B 73 9113 11366 9678 -242 431 1592 C ATOM 20 OD1 ASP B 73 13.028 -40.544 -11.543 1.00 83.06 O ANISOU 20 OD1 ASP B 73 9627 11903 10029 -414 269 1463 O ATOM 21 OD2 ASP B 73 12.724 -38.374 -11.812 1.00 88.34 O ANISOU 21 OD2 ASP B 73 10138 12571 10858 -103 489 1759 O ATOM 22 N GLY B 74 13.046 -41.628 -7.772 1.00 48.60 N ANISOU 22 N GLY B 74 5573 7105 5786 -472 486 1214 N ATOM 23 N ARG B 75 15.493 -41.737 -8.902 1.00 39.07 N ANISOU 23 N ARG B 75 4633 5732 4480 -510 345 971 N ATOM 24 CA ARG B 75 16.798 -41.429 -9.486 1.00 37.13 C ANISOU 24 CA ARG B 75 4511 5393 4205 -479 311 879 C ATOM 25 C ARG B 75 17.640 -40.524 -8.596 1.00 37.86 C ANISOU 25 C ARG B 75 4735 5282 4368 -365 439 810 C ATOM 26 O ARG B 75 17.117 -39.707 -7.866 1.00 37.75 O ANISOU 26 O ARG B 75 4682 5225 4438 -263 575 866 O ATOM 27 CB ARG B 75 16.629 -40.738 -10.847 1.00 38.49 C ANISOU 27 CB ARG B 75 4548 5717 4361 -414 277 1012 C ATOM 28 CG ARG B 75 16.196 -41.644 -11.998 1.00 46.70 C ANISOU 28 CG ARG B 75 5485 6977 5280 -546 114 1018 C ATOM 29 CD ARG B 75 16.191 -40.897 -13.329 1.00 42.74 C ANISOU 29 CD ARG B 75 4853 6657 4731 -462 83 1157 C ATOM 30 NE ARG B 75 15.155 -39.854 -13.375 1.00 34.72 N ANISOU 30 NE ARG B 75 3639 5757 3797 -328 183 1395 N ATOM 31 CZ ARG B 75 15.001 -38.974 -14.356 1.00 51.34 C ANISOU 31 CZ ARG B 75 5594 8014 5897 -207 205 1586 C ATOM 32 NH1 ARG B 75 15.823 -38.982 -15.401 1.00 48.43 N ANISOU 32 NH1 ARG B 75 5253 7720 5430 -204 128 1565 N ATOM 33 NH2 ARG B 75 14.028 -38.071 -14.297 1.00 37.51 N ANISOU 33 NH2 ARG B 75 3656 6350 4245 -76 315 1819 N ATOM 34 N LEU B 76 18.954 -40.655 -8.687 1.00 33.74 N ANISOU 34 N LEU B 76 4363 4641 3815 -385 398 682 N ATOM 35 N GLN B 77 20.993 -37.735 -8.751 1.00 33.28 N ANISOU 35 N GLN B 77 4419 4239 3985 -115 619 643 N ATOM 36 CA GLN B 77 21.843 -36.938 -9.638 1.00 33.15 C ANISOU 36 CA GLN B 77 4397 4160 4039 -46 635 687 C ATOM 37 CB GLN B 77 21.184 -35.623 -10.076 1.00 35.27 C ANISOU 37 CB GLN B 77 4517 4421 4464 102 775 870 C ATOM 38 CG GLN B 77 22.036 -34.806 -11.064 1.00 39.95 C ANISOU 38 CG GLN B 77 5082 4952 5147 183 804 956 C ATOM 39 CD GLN B 77 21.334 -33.565 -11.593 1.00 51.06 C ANISOU 39 CD GLN B 77 6315 6362 6724 342 953 1186 C ATOM 40 OE1 GLN B 77 20.152 -33.585 -11.965 1.00 40.99 O ANISOU 40 OE1 GLN B 77 4884 5265 5425 385 959 1360 O ATOM 41 NE2 GLN B 77 22.054 -32.452 -11.652 1.00 41.50 N ANISOU 41 NE2 GLN B 77 5113 4951 5704 433 1081 1206 N ATOM 42 N LYS B 82 21.845 -38.324 -14.088 1.00 38.89 N ANISOU 42 N LYS B 82 4873 5491 4414 -116 277 974 N ATOM 43 CA LYS B 82 20.912 -39.089 -13.254 1.00 37.55 C ANISOU 43 CA LYS B 82 4702 5349 4216 -212 250 910 C ATOM 44 CB LYS B 82 19.461 -38.613 -13.473 1.00 40.49 C ANISOU 44 CB LYS B 82 4868 5899 4618 -155 290 1104 C ATOM 45 CG LYS B 82 19.108 -37.357 -12.703 1.00 48.79 C ANISOU 45 CG LYS B 82 5876 6808 5853 -12 472 1204 C ATOM 46 CD LYS B 82 17.731 -36.862 -13.078 1.00 56.45 C ANISOU 46 CD LYS B 82 6621 7968 6858 64 520 1433 C ATOM 47 CE LYS B 82 17.480 -35.482 -12.533 1.00 53.69 C ANISOU 47 CE LYS B 82 6220 7461 6719 236 729 1552 C ATOM 48 NZ LYS B 82 16.277 -34.849 -13.106 1.00 47.71 N ANISOU 48 NZ LYS B 82 5220 6893 6016 349 794 1830 N TER ATOM 49 N3 DC C 3 10.163 -41.537 -19.049 1.00 80.79 N ANISOU 49 N3 DC C 3 10710 9779 10207 -4007 -4243 909 N ATOM 50 C4 DC C 3 9.646 -41.759 -17.831 1.00 79.18 C ANISOU 50 C4 DC C 3 9652 9809 10625 -3952 -4092 1165 C ATOM 51 N4 DC C 3 8.666 -40.948 -17.413 1.00 79.82 N ANISOU 51 N4 DC C 3 9076 10166 11085 -3841 -4325 1478 N ATOM 52 C2' DA C 4 16.585 -39.755 -19.866 1.00 71.00 C ANISOU 52 C2' DA C 4 11283 7990 7703 -2982 -1073 -32 C ATOM 53 C1' DA C 4 15.216 -40.359 -20.154 1.00 72.80 C ANISOU 53 C1' DA C 4 11569 8233 7860 -3259 -1829 63 C ATOM 54 N9 DA C 4 14.239 -40.124 -19.086 1.00 68.67 N ANISOU 54 N9 DA C 4 10182 8121 7788 -3226 -2202 355 N ATOM 55 C8 DA C 4 14.092 -40.840 -17.918 1.00 65.84 C ANISOU 55 C8 DA C 4 9183 7910 7923 -3213 -2132 479 C ATOM 56 N7 DA C 4 13.100 -40.424 -17.159 1.00 64.40 N ANISOU 56 N7 DA C 4 8366 8045 8057 -3173 -2415 759 N ATOM 57 C5 DA C 4 12.555 -39.366 -17.877 1.00 65.98 C ANISOU 57 C5 DA C 4 8738 8326 8005 -3149 -2743 825 C ATOM 58 C6 DA C 4 11.470 -38.496 -17.619 1.00 66.40 C ANISOU 58 C6 DA C 4 8321 8648 8261 -3067 -3101 1105 C ATOM 59 N6 DA C 4 10.712 -38.580 -16.525 1.00 65.91 N ANISOU 59 N6 DA C 4 7510 8816 8718 -3005 -3106 1369 N ATOM 60 N1 DA C 4 11.182 -37.548 -18.542 1.00 68.26 N ANISOU 60 N1 DA C 4 8922 8859 8155 -3028 -3410 1122 N ATOM 61 C2 DA C 4 11.944 -37.464 -19.645 1.00 69.97 C ANISOU 61 C2 DA C 4 9995 8792 7799 -3080 -3314 872 C ATOM 62 N3 DA C 4 12.986 -38.224 -20.004 1.00 70.04 N ANISOU 62 N3 DA C 4 10532 8513 7567 -3161 -2900 591 N ATOM 63 C4 DA C 4 13.241 -39.169 -19.068 1.00 68.13 C ANISOU 63 C4 DA C 4 9830 8317 7740 -3187 -2648 582 C ATOM 64 O4' DG C 5 16.905 -36.381 -21.325 1.00 69.22 O ANISOU 64 O4' DG C 5 11852 7803 6647 -2679 -800 43 O ATOM 65 C2' DG C 5 18.423 -35.229 -20.012 1.00 62.44 C ANISOU 65 C2' DG C 5 10161 7150 6414 -2353 39 49 C ATOM 66 C1' DG C 5 16.956 -35.376 -20.348 1.00 63.78 C ANISOU 66 C1' DG C 5 10472 7460 6302 -2477 -714 200 C ATOM 67 N9 DG C 5 16.122 -35.773 -19.211 1.00 59.65 N ANISOU 67 N9 DG C 5 9179 7287 6199 -2475 -1125 383 N ATOM 68 C8 DG C 5 16.347 -36.806 -18.326 1.00 57.78 C ANISOU 68 C8 DG C 5 8490 7105 6359 -2501 -1037 364 C ATOM 69 N7 DG C 5 15.436 -36.911 -17.398 1.00 55.67 N ANISOU 69 N7 DG C 5 7639 7129 6384 -2483 -1374 578 N ATOM 70 C5 DG C 5 14.560 -35.866 -17.675 1.00 55.99 C ANISOU 70 C5 DG C 5 7667 7329 6279 -2425 -1701 748 C ATOM 71 C6 DG C 5 13.380 -35.454 -16.997 1.00 55.38 C ANISOU 71 C6 DG C 5 7038 7537 6465 -2349 -2046 1030 C ATOM 72 O6 DG C 5 12.844 -35.974 -16.003 1.00 55.39 O ANISOU 72 O6 DG C 5 6490 7702 6853 -2340 -2093 1187 O ATOM 73 N1 DG C 5 12.788 -34.348 -17.615 1.00 55.50 N ANISOU 73 N1 DG C 5 7219 7595 6272 -2261 -2308 1153 N ATOM 74 C2 DG C 5 13.289 -33.704 -18.728 1.00 56.19 C ANISOU 74 C2 DG C 5 7998 7470 5880 -2256 -2243 1022 C ATOM 75 N2 DG C 5 12.616 -32.638 -19.150 1.00 56.89 N ANISOU 75 N2 DG C 5 8185 7613 5819 -2132 -2533 1197 N ATOM 76 N3 DG C 5 14.397 -34.064 -19.359 1.00 57.59 N ANISOU 76 N3 DG C 5 8742 7365 5774 -2338 -1849 760 N ATOM 77 C4 DG C 5 14.980 -35.151 -18.781 1.00 57.50 C ANISOU 77 C4 DG C 5 8503 7316 6030 -2415 -1591 633 C ATOM 78 C4' DG C 6 17.499 -30.332 -21.669 1.00 68.00 C ANISOU 78 C4' DG C 6 11949 7860 6028 -1980 -49 456 C ATOM 79 O4' DG C 6 16.616 -30.873 -20.651 1.00 64.59 O ANISOU 79 O4' DG C 6 10767 7811 5963 -1974 -585 584 O ATOM 80 C2' DG C 6 18.230 -29.602 -19.482 1.00 61.13 C ANISOU 80 C2' DG C 6 9767 7395 6063 -1789 273 481 C ATOM 81 C1' DG C 6 16.819 -30.179 -19.428 1.00 59.91 C ANISOU 81 C1' DG C 6 9488 7475 5799 -1811 -424 654 C ATOM 82 N9 DG C 6 16.602 -31.109 -18.320 1.00 53.93 N ANISOU 82 N9 DG C 6 8075 6960 5456 -1834 -591 674 N ATOM 83 C8 DG C 6 17.312 -32.253 -18.046 1.00 52.41 C ANISOU 83 C8 DG C 6 7749 6681 5482 -1940 -385 514 C ATOM 84 N7 DG C 6 16.843 -32.925 -17.035 1.00 50.66 N ANISOU 84 N7 DG C 6 6993 6689 5566 -1929 -618 607 N ATOM 85 C5 DG C 6 15.752 -32.181 -16.614 1.00 49.45 C ANISOU 85 C5 DG C 6 6580 6784 5425 -1809 -942 838 C ATOM 86 C6 DG C 6 14.837 -32.426 -15.573 1.00 47.58 C ANISOU 86 C6 DG C 6 5799 6807 5471 -1736 -1178 1041 C ATOM 87 O6 DG C 6 14.820 -33.371 -14.798 1.00 48.06 O ANISOU 87 O6 DG C 6 5544 6935 5781 -1777 -1175 1056 O ATOM 88 N1 DG C 6 13.878 -31.427 -15.468 1.00 46.77 N ANISOU 88 N1 DG C 6 5555 6852 5363 -1576 -1370 1262 N ATOM 89 C2 DG C 6 13.795 -30.332 -16.288 1.00 48.97 C ANISOU 89 C2 DG C 6 6199 7043 5364 -1495 -1408 1290 C ATOM 90 N2 DG C 6 12.777 -29.485 -16.060 1.00 49.05 N ANISOU 90 N2 DG C 6 5979 7190 5466 -1303 -1608 1541 N ATOM 91 N3 DG C 6 14.631 -30.103 -17.301 1.00 51.62 N ANISOU 91 N3 DG C 6 7118 7128 5367 -1581 -1217 1106 N ATOM 92 C4 DG C 6 15.584 -31.069 -17.402 1.00 51.37 C ANISOU 92 C4 DG C 6 7205 6946 5366 -1740 -958 883 C ATOM 93 O5' DC C 7 18.156 -25.995 -19.708 1.00 66.35 O ANISOU 93 O5' DC C 7 10858 7922 6431 -1452 599 728 O ATOM 94 C5' DC C 7 16.798 -25.510 -19.857 1.00 65.57 C ANISOU 94 C5' DC C 7 10834 7992 6086 -1300 39 981 C ATOM 95 C4' DC C 7 16.151 -25.269 -18.506 1.00 60.75 C ANISOU 95 C4' DC C 7 9495 7728 5861 -1138 -201 1105 C ATOM 96 O4' DC C 7 16.069 -26.519 -17.796 1.00 58.03 O ANISOU 96 O4' DC C 7 8663 7588 5798 -1238 -353 1042 O ATOM 97 C3' DC C 7 16.912 -24.316 -17.587 1.00 57.29 C ANISOU 97 C3' DC C 7 8824 7258 5685 -1055 199 1018 C ATOM 98 O3' DC C 7 16.250 -23.034 -17.546 1.00 56.66 O ANISOU 98 O3' DC C 7 8861 7173 5496 -827 123 1208 O ATOM 99 C2' DC C 7 16.930 -25.017 -16.210 1.00 54.04 C ANISOU 99 C2' DC C 7 7770 7103 5659 -1052 111 960 C ATOM 100 C1' DC C 7 16.110 -26.290 -16.412 1.00 53.52 C ANISOU 100 C1' DC C 7 7547 7214 5573 -1119 -279 1054 C ATOM 101 N1 DC C 7 16.692 -27.554 -15.723 1.00 49.41 N ANISOU 101 N1 DC C 7 6672 6774 5329 -1253 -234 909 N ATOM 102 C2 DC C 7 16.009 -28.150 -14.619 1.00 47.47 C ANISOU 102 C2 DC C 7 5948 6781 5306 -1177 -451 1029 C ATOM 103 O2 DC C 7 14.973 -27.621 -14.169 1.00 47.56 O ANISOU 103 O2 DC C 7 5780 6947 5345 -996 -605 1243 O ATOM 104 N3 DC C 7 16.526 -29.288 -14.063 1.00 45.88 N ANISOU 104 N3 DC C 7 5514 6609 5309 -1282 -425 925 N ATOM 105 C4 DC C 7 17.633 -29.855 -14.584 1.00 45.68 C ANISOU 105 C4 DC C 7 5646 6382 5329 -1438 -211 714 C ATOM 106 N4 DC C 7 18.076 -30.991 -14.027 1.00 44.11 N ANISOU 106 N4 DC C 7 5203 6194 5363 -1502 -215 643 N ATOM 107 C5 DC C 7 18.322 -29.282 -15.715 1.00 47.08 C ANISOU 107 C5 DC C 7 6265 6291 5331 -1513 75 590 C ATOM 108 C6 DC C 7 17.832 -28.144 -16.233 1.00 48.38 C ANISOU 108 C6 DC C 7 6721 6425 5238 -1426 57 692 C ATOM 109 O5' DG C 8 16.620 -21.727 -15.437 1.00 51.98 O ANISOU 109 O5' DG C 8 7763 6659 5327 -615 406 1138 O ATOM 110 C5' DG C 8 15.245 -21.796 -15.034 1.00 49.83 C ANISOU 110 C5' DG C 8 7234 6629 5071 -380 82 1394 C ATOM 111 C4' DG C 8 15.121 -21.983 -13.541 1.00 45.19 C ANISOU 111 C4' DG C 8 6242 6210 4717 -280 118 1367 C ATOM 112 O4' DG C 8 15.466 -23.341 -13.181 1.00 43.09 O ANISOU 112 O4' DG C 8 5688 6092 4594 -465 15 1257 O ATOM 113 C2' DG C 8 17.141 -22.000 -12.279 1.00 42.03 C ANISOU 113 C2' DG C 8 5789 5636 4543 -531 402 922 C ATOM 114 C1' DG C 8 16.387 -23.312 -12.104 1.00 41.26 C ANISOU 114 C1' DG C 8 5371 5812 4493 -517 163 1053 C ATOM 115 N9 DG C 8 17.227 -24.515 -12.167 1.00 39.38 N ANISOU 115 N9 DG C 8 4970 5588 4403 -751 119 887 N ATOM 116 C8 DG C 8 18.311 -24.733 -12.994 1.00 38.73 C ANISOU 116 C8 DG C 8 5009 5311 4395 -970 281 704 C ATOM 117 N7 DG C 8 18.819 -25.921 -12.882 1.00 37.78 N ANISOU 117 N7 DG C 8 4679 5224 4452 -1104 233 609 N ATOM 118 C5 DG C 8 18.045 -26.530 -11.903 1.00 36.89 C ANISOU 118 C5 DG C 8 4319 5347 4352 -987 0 735 C ATOM 119 C6 DG C 8 18.153 -27.826 -11.324 1.00 36.01 C ANISOU 119 C6 DG C 8 3952 5336 4393 -1041 -135 725 C ATOM 120 O6 DG C 8 18.959 -28.725 -11.611 1.00 36.04 O ANISOU 120 O6 DG C 8 3874 5247 4573 -1190 -100 595 O ATOM 121 N1 DG C 8 17.162 -28.049 -10.352 1.00 35.01 N ANISOU 121 N1 DG C 8 3683 5401 4218 -879 -261 910 N ATOM 122 C2 DG C 8 16.214 -27.122 -9.978 1.00 36.10 C ANISOU 122 C2 DG C 8 3879 5610 4226 -669 -217 1080 C ATOM 123 N2 DG C 8 15.345 -27.510 -9.058 1.00 37.34 N ANISOU 123 N2 DG C 8 3884 5899 4404 -520 -221 1264 N ATOM 124 N3 DG C 8 16.091 -25.920 -10.524 1.00 37.64 N ANISOU 124 N3 DG C 8 4281 5716 4305 -594 -120 1091 N ATOM 125 C4 DG C 8 17.045 -25.684 -11.469 1.00 37.58 C ANISOU 125 C4 DG C 8 4453 5531 4294 -771 -36 912 C ATOM 126 C4' DC C 9 13.333 -21.206 -8.026 1.00 44.80 C ANISOU 126 C4' DC C 9 5853 6335 4834 614 696 1592 C ATOM 127 O4' DC C 9 14.262 -22.312 -8.097 1.00 42.52 O ANISOU 127 O4' DC C 9 5441 6135 4581 295 463 1401 O ATOM 128 O2 DC C 9 16.471 -24.699 -7.001 1.00 40.14 O ANISOU 128 O2 DC C 9 4964 5890 4398 -201 32 981 O ATOM 129 C3' DC C 15 37.907 -15.298 2.284 1.00168.93 C ANISOU 129 C3' DC C 15 19382 15636 29167 -5738 -10509 -3429 C ATOM 130 O3' DC C 15 38.465 -14.761 1.075 1.00170.68 O ANISOU 130 O3' DC C 15 18669 15664 30516 -6074 -9655 -3380 O ATOM 131 C2' DC C 15 36.591 -14.607 2.676 1.00167.52 C ANISOU 131 C2' DC C 15 20689 15100 27862 -5472 -10714 -3518 C ATOM 132 P DA C 16 39.540 -13.579 1.112 1.00176.14 P ANISOU 132 P DA C 16 19180 16467 31279 -6762 -9164 -3643 P ATOM 133 OP1 DA C 16 40.110 -13.464 -0.249 1.00176.33 O ANISOU 133 OP1 DA C 16 18191 16349 32458 -6993 -8227 -3436 O ATOM 134 OP2 DA C 16 40.445 -13.802 2.272 1.00178.26 O ANISOU 134 OP2 DA C 16 19468 17458 30806 -7003 -9460 -3849 O ATOM 135 O5' DA C 16 38.631 -12.284 1.402 1.00177.90 O ANISOU 135 O5' DA C 16 20632 16164 30796 -6779 -9257 -3894 O ATOM 136 C5' DA C 16 38.946 -11.384 2.476 1.00181.14 C ANISOU 136 C5' DA C 16 21791 16799 30236 -7115 -9322 -4304 C ATOM 137 C4' DA C 16 37.833 -10.366 2.678 1.00181.77 C ANISOU 137 C4' DA C 16 23133 16330 29602 -6938 -9362 -4468 C ATOM 138 O4' DA C 16 36.553 -11.043 2.621 1.00178.16 O ANISOU 138 O4' DA C 16 23351 15711 28630 -6287 -9708 -4194 O ATOM 139 C3' DA C 16 37.852 -9.655 4.024 1.00183.91 C ANISOU 139 C3' DA C 16 24314 16850 28714 -7056 -9451 -4932 C ATOM 140 O3' DA C 16 38.675 -8.488 3.955 1.00187.48 O ANISOU 140 O3' DA C 16 24548 17238 29446 -7688 -8925 -5266 O ATOM 141 C2' DA C 16 36.381 -9.292 4.229 1.00182.60 C ANISOU 141 C2' DA C 16 25526 16220 27635 -6539 -9609 -4887 C ATOM 142 C1' DA C 16 35.647 -10.446 3.531 1.00178.66 C ANISOU 142 C1' DA C 16 24888 15661 27335 -6045 -9868 -4392 C ATOM 143 N9 DA C 16 35.137 -11.478 4.447 1.00177.48 N ANISOU 143 N9 DA C 16 25312 15858 26263 -5591 -10406 -4293 N ATOM 144 C8 DA C 16 35.866 -12.428 5.117 1.00178.63 C ANISOU 144 C8 DA C 16 24887 16495 26489 -5611 -10852 -4307 C ATOM 145 N7 DA C 16 35.141 -13.238 5.853 1.00177.03 N ANISOU 145 N7 DA C 16 25449 16482 25331 -5133 -11210 -4171 N ATOM 146 C5 DA C 16 33.851 -12.763 5.699 1.00174.71 C ANISOU 146 C5 DA C 16 26368 15833 24180 -4793 -10927 -4077 C ATOM 147 N3 DA C 16 32.738 -10.969 4.451 1.00170.48 N ANISOU 147 N3 DA C 16 26470 14921 23384 -4780 -9425 -4092 N ATOM 148 C4 DA C 16 33.826 -11.677 4.831 1.00175.56 C ANISOU 148 C4 DA C 16 26414 15480 24810 -5063 -10533 -4139 C TER ATOM 149 C2' DG D 8 21.125 -32.880 -7.497 1.00 41.74 C ANISOU 149 C2' DG D 8 5133 5644 5083 -268 -267 271 C ATOM 150 N2 DG D 8 17.756 -27.223 -6.279 1.00 41.65 N ANISOU 150 N2 DG D 8 5670 5704 4452 256 -451 -153 N ATOM 151 OP2 DC D 9 19.444 -36.087 -6.966 1.00 45.49 O ANISOU 151 OP2 DC D 9 5707 6215 5362 -240 158 751 O ATOM 152 O5' DC D 9 17.963 -35.148 -5.189 1.00 47.61 O ANISOU 152 O5' DC D 9 5891 6796 5401 108 130 782 O ATOM 153 C4' DC D 9 16.438 -33.511 -4.181 1.00 47.68 C ANISOU 153 C4' DC D 9 5905 6954 5256 421 173 777 C ATOM 154 O4' DC D 9 16.636 -32.414 -5.115 1.00 46.32 O ANISOU 154 O4' DC D 9 5720 6717 5161 270 -41 594 O ATOM 155 C3' DC D 9 15.222 -34.281 -4.663 1.00 47.87 C ANISOU 155 C3' DC D 9 5691 6956 5542 259 368 1004 C ATOM 156 O3' DC D 9 14.066 -33.831 -3.936 1.00 49.99 O ANISOU 156 O3' DC D 9 5865 7288 5841 500 604 1169 O ATOM 157 C2' DC D 9 15.155 -33.937 -6.154 1.00 46.75 C ANISOU 157 C2' DC D 9 5461 6721 5580 -58 121 904 C ATOM 158 C1' DC D 9 15.761 -32.532 -6.208 1.00 46.36 C ANISOU 158 C1' DC D 9 5559 6672 5385 57 -46 686 C ATOM 159 N1 DC D 9 16.555 -32.244 -7.476 1.00 45.92 N ANISOU 159 N1 DC D 9 5610 6451 5387 -177 -223 525 N ATOM 160 C2 DC D 9 16.550 -30.940 -8.025 1.00 45.71 C ANISOU 160 C2 DC D 9 5676 6352 5341 -158 -331 390 C ATOM 161 O2 DC D 9 15.858 -30.056 -7.494 1.00 46.93 O ANISOU 161 O2 DC D 9 5811 6591 5429 45 -303 403 O ATOM 162 N3 DC D 9 17.299 -30.692 -9.148 1.00 44.69 N ANISOU 162 N3 DC D 9 5710 6013 5258 -327 -387 274 N ATOM 163 C4 DC D 9 18.002 -31.679 -9.726 1.00 44.18 C ANISOU 163 C4 DC D 9 5723 5809 5255 -494 -326 301 C ATOM 164 N4 DC D 9 18.688 -31.392 -10.831 1.00 43.68 N ANISOU 164 N4 DC D 9 5885 5481 5229 -605 -277 224 N ATOM 165 C5 DC D 9 18.008 -33.015 -9.199 1.00 44.61 C ANISOU 165 C5 DC D 9 5687 5940 5323 -518 -233 435 C ATOM 166 C6 DC D 9 17.303 -33.245 -8.072 1.00 45.48 C ANISOU 166 C6 DC D 9 5629 6264 5389 -363 -193 536 C ATOM 167 P DG D 10 12.633 -34.536 -4.085 1.00 51.63 P ANISOU 167 P DG D 10 5690 7480 6448 388 859 1471 P ATOM 168 OP1 DG D 10 11.993 -34.566 -2.745 1.00 55.90 O ANISOU 168 OP1 DG D 10 6283 8030 6926 780 1329 1697 O ATOM 169 OP2 DG D 10 12.792 -35.793 -4.861 1.00 51.10 O ANISOU 169 OP2 DG D 10 5538 7308 6569 6 778 1496 O ATOM 170 O5' DG D 10 11.835 -33.511 -4.991 1.00 51.95 O ANISOU 170 O5' DG D 10 5466 7555 6717 297 634 1466 O ATOM 171 C5' DG D 10 11.714 -32.153 -4.599 1.00 52.39 C ANISOU 171 C5' DG D 10 5649 7656 6599 612 672 1410 C ATOM 172 C4' DG D 10 11.196 -31.311 -5.747 1.00 52.11 C ANISOU 172 C4' DG D 10 5418 7630 6751 490 384 1385 C ATOM 173 O4' DG D 10 12.222 -31.189 -6.760 1.00 49.39 O ANISOU 173 O4' DG D 10 5315 7201 6250 233 30 1112 O ATOM 174 C3' DG D 10 9.952 -31.848 -6.451 1.00 54.58 C ANISOU 174 C3' DG D 10 5206 7973 7559 275 284 1638 C ATOM 175 O3' DG D 10 9.016 -30.796 -6.576 1.00 58.75 O ANISOU 175 O3' DG D 10 5490 8567 8267 512 297 1794 O ATOM 176 C2' DG D 10 10.477 -32.307 -7.809 1.00 51.83 C ANISOU 176 C2' DG D 10 4978 7529 7186 -143 -178 1447 C ATOM 177 C1' DG D 10 11.640 -31.352 -8.025 1.00 49.44 C ANISOU 177 C1' DG D 10 5132 7167 6485 -32 -268 1161 C ATOM 178 N9 DG D 10 12.684 -31.840 -8.943 1.00 47.12 N ANISOU 178 N9 DG D 10 5146 6716 6042 -316 -476 956 N ATOM 179 C8 DG D 10 13.307 -33.070 -8.914 1.00 46.20 C ANISOU 179 C8 DG D 10 5133 6515 5904 -515 -409 937 C ATOM 180 N7 DG D 10 14.254 -33.199 -9.818 1.00 44.53 N ANISOU 180 N7 DG D 10 5246 6119 5554 -679 -524 774 N ATOM 181 C5 DG D 10 14.280 -31.969 -10.477 1.00 43.30 C ANISOU 181 C5 DG D 10 5225 5914 5314 -597 -675 667 C ATOM 182 C6 DG D 10 15.112 -31.506 -11.556 1.00 41.62 C ANISOU 182 C6 DG D 10 5395 5462 4955 -668 -744 507 C ATOM 183 O6 DG D 10 15.979 -32.137 -12.188 1.00 41.25 O ANISOU 183 O6 DG D 10 5636 5194 4842 -819 -674 445 O ATOM 184 N1 DG D 10 14.797 -30.192 -11.935 1.00 41.60 N ANISOU 184 N1 DG D 10 5469 5445 4892 -509 -832 459 N ATOM 185 C2 DG D 10 13.813 -29.418 -11.332 1.00 43.73 C ANISOU 185 C2 DG D 10 5468 5915 5233 -286 -849 563 C ATOM 186 N2 DG D 10 13.646 -28.173 -11.808 1.00 43.93 N ANISOU 186 N2 DG D 10 5658 5867 5167 -113 -891 518 N ATOM 187 N3 DG D 10 13.041 -29.841 -10.321 1.00 45.36 N ANISOU 187 N3 DG D 10 5302 6335 5597 -199 -748 732 N ATOM 188 C4 DG D 10 13.317 -31.120 -9.954 1.00 44.89 C ANISOU 188 C4 DG D 10 5171 6288 5599 -373 -668 771 C ATOM 189 P DC D 11 7.464 -31.076 -6.856 1.00 64.47 P ANISOU 189 P DC D 11 5497 9365 9635 459 284 2173 P ATOM 190 OP1 DC D 11 6.694 -30.199 -5.955 1.00 68.29 O ANISOU 190 OP1 DC D 11 5821 9892 10233 961 768 2440 O ATOM 191 OP2 DC D 11 7.221 -32.542 -6.838 1.00 66.22 O ANISOU 191 OP2 DC D 11 5442 9536 10183 92 297 2280 O ATOM 192 O5' DC D 11 7.294 -30.564 -8.369 1.00 64.31 O ANISOU 192 O5' DC D 11 5423 9353 9659 251 -357 2068 O ATOM 193 C5' DC D 11 7.627 -29.216 -8.713 1.00 63.28 C ANISOU 193 C5' DC D 11 5632 9211 9200 523 -437 1929 C ATOM 194 C4' DC D 11 8.011 -29.086 -10.181 1.00 62.67 C ANISOU 194 C4' DC D 11 5821 9041 8950 261 -1009 1721 C ATOM 195 O4' DC D 11 9.255 -29.758 -10.428 1.00 58.49 O ANISOU 195 O4' DC D 11 5760 8365 8097 -24 -1057 1430 O ATOM 196 C3' DC D 11 7.016 -29.681 -11.186 1.00 67.45 C ANISOU 196 C3' DC D 11 6000 9677 9951 -27 -1557 1885 C ATOM 197 O3' DC D 11 6.256 -28.657 -11.805 1.00 72.04 O ANISOU 197 O3' DC D 11 6413 10328 10632 230 -1830 2033 O ATOM 198 C2' DC D 11 7.890 -30.400 -12.212 1.00 64.48 C ANISOU 198 C2' DC D 11 6150 9097 9252 -428 -1934 1593 C ATOM 199 C1' DC D 11 9.306 -30.020 -11.805 1.00 58.64 C ANISOU 199 C1' DC D 11 5982 8251 8047 -301 -1549 1328 C ATOM 200 N1 DC D 11 10.301 -31.101 -12.087 1.00 54.72 N ANISOU 200 N1 DC D 11 5853 7578 7362 -630 -1553 1136 N ATOM 201 C2 DC D 11 11.214 -30.932 -13.141 1.00 52.51 C ANISOU 201 C2 DC D 11 6165 7054 6734 -727 -1703 915 C ATOM 202 O2 DC D 11 11.240 -29.851 -13.751 1.00 52.40 O ANISOU 202 O2 DC D 11 6386 6974 6548 -537 -1809 863 O ATOM 203 N3 DC D 11 12.076 -31.957 -13.436 1.00 51.07 N ANISOU 203 N3 DC D 11 6319 6673 6412 -983 -1636 793 N ATOM 204 C4 DC D 11 12.018 -33.112 -12.738 1.00 51.92 C ANISOU 204 C4 DC D 11 6202 6832 6694 -1150 -1478 871 C ATOM 205 N4 DC D 11 12.895 -34.084 -13.036 1.00 50.99 N ANISOU 205 N4 DC D 11 6456 6495 6424 -1347 -1360 775 N ATOM 206 C5 DC D 11 11.056 -33.313 -11.693 1.00 53.75 C ANISOU 206 C5 DC D 11 5848 7303 7273 -1078 -1345 1085 C ATOM 207 C6 DC D 11 10.213 -32.306 -11.428 1.00 54.96 C ANISOU 207 C6 DC D 11 5658 7636 7588 -821 -1379 1220 C ATOM 208 P DC D 12 4.982 -29.027 -12.712 1.00 79.92 P ANISOU 208 P DC D 12 6815 11412 12140 35 -2495 2280 P ATOM 209 OP1 DC D 12 4.045 -27.883 -12.655 1.00 84.68 O ANISOU 209 OP1 DC D 12 7009 12168 12999 510 -2460 2587 O ATOM 210 OP2 DC D 12 4.513 -30.390 -12.342 1.00 82.50 O ANISOU 210 OP2 DC D 12 6639 11752 12957 -372 -2514 2401 O ATOM 211 O5' DC D 12 5.591 -29.119 -14.190 1.00 78.68 O ANISOU 211 O5' DC D 12 7339 11049 11508 -225 -3141 1981 O ATOM 212 C5' DC D 12 6.341 -28.033 -14.735 1.00 75.42 C ANISOU 212 C5' DC D 12 7617 10501 10539 57 -3086 1788 C ATOM 213 C4' DC D 12 7.081 -28.473 -15.987 1.00 73.85 C ANISOU 213 C4' DC D 12 8167 10013 9878 -235 -3505 1508 C ATOM 214 O4' DC D 12 8.144 -29.361 -15.612 1.00 68.93 O ANISOU 214 O4' DC D 12 7855 9247 9089 -518 -3156 1294 O ATOM 215 C3' DC D 12 6.231 -29.244 -16.987 1.00 79.69 C ANISOU 215 C3' DC D 12 8782 10711 10787 -563 -4329 1573 C ATOM 216 O3' DC D 12 5.932 -28.434 -18.123 1.00 84.39 O ANISOU 216 O3' DC D 12 9773 11213 11079 -333 -4853 1581 O ATOM 217 C2' DC D 12 7.065 -30.470 -17.365 1.00 76.49 C ANISOU 217 C2' DC D 12 8925 10024 10113 -1022 -4366 1313 C ATOM 218 C1' DC D 12 8.392 -30.247 -16.669 1.00 69.20 C ANISOU 218 C1' DC D 12 8373 9022 8899 -878 -3589 1142 C ATOM 219 N1 DC D 12 8.969 -31.516 -16.114 1.00 65.22 N ANISOU 219 N1 DC D 12 7875 8442 8465 -1214 -3298 1054 N ATOM 220 C2 DC D 12 10.097 -32.088 -16.724 1.00 61.84 C ANISOU 220 C2 DC D 12 8201 7678 7618 -1383 -3174 828 C ATOM 221 O2 DC D 12 10.648 -31.493 -17.653 1.00 61.62 O ANISOU 221 O2 DC D 12 8828 7406 7177 -1244 -3231 703 O ATOM 222 N3 DC D 12 10.570 -33.278 -16.249 1.00 59.55 N ANISOU 222 N3 DC D 12 7919 7307 7399 -1647 -2908 788 N ATOM 223 C4 DC D 12 9.933 -33.914 -15.251 1.00 60.34 C ANISOU 223 C4 DC D 12 7360 7627 7939 -1767 -2789 947 C ATOM 224 N4 DC D 12 10.438 -35.079 -14.825 1.00 58.98 N ANISOU 224 N4 DC D 12 7286 7338 7787 -1987 -2495 915 N ATOM 225 C5 DC D 12 8.755 -33.372 -14.641 1.00 63.69 C ANISOU 225 C5 DC D 12 7020 8364 8816 -1619 -2885 1183 C ATOM 226 C6 DC D 12 8.305 -32.190 -15.105 1.00 65.90 C ANISOU 226 C6 DC D 12 7254 8739 9047 -1342 -3145 1236 C ATOM 227 P DT D 13 4.832 -28.910 -19.199 1.00 92.81 P ANISOU 227 P DT D 13 10681 12271 12312 -565 -5913 1685 P ATOM 228 OP1 DT D 13 4.277 -27.696 -19.840 1.00 97.01 O ANISOU 228 OP1 DT D 13 11287 12872 12702 -83 -6269 1848 O ATOM 229 OP2 DT D 13 3.912 -29.890 -18.553 1.00 96.47 O ANISOU 229 OP2 DT D 13 10177 12940 13537 -943 -6106 1880 O ATOM 230 O5' DT D 13 5.711 -29.720 -20.264 1.00 91.31 O ANISOU 230 O5' DT D 13 11574 11637 11481 -915 -6194 1339 O ATOM 231 C5' DT D 13 6.930 -29.169 -20.789 1.00 86.22 C ANISOU 231 C5' DT D 13 11952 10670 10139 -680 -5761 1116 C ATOM 232 C4' DT D 13 7.719 -30.231 -21.542 1.00 85.45 C ANISOU 232 C4' DT D 13 12743 10137 9587 -1049 -5843 853 C ATOM 233 O4' DT D 13 8.322 -31.135 -20.598 1.00 80.33 O ANISOU 233 O4' DT D 13 11803 9525 9192 -1339 -5271 790 O ATOM 234 C3' DT D 13 6.887 -31.101 -22.483 1.00 92.93 C ANISOU 234 C3' DT D 13 13905 10926 10480 -1423 -6845 817 C ATOM 235 C2' DT D 13 7.251 -32.549 -22.122 1.00 90.86 C ANISOU 235 C2' DT D 13 13659 10505 10357 -1953 -6665 685 C ATOM 236 C1' DT D 13 8.437 -32.407 -21.184 1.00 81.85 C ANISOU 236 C1' DT D 13 12491 9402 9208 -1782 -5589 643 C ATOM 237 N1 DT D 13 8.458 -33.445 -20.074 1.00 78.39 N ANISOU 237 N1 DT D 13 11412 9119 9254 -2111 -5221 685 N ATOM 238 C2 DT D 13 9.496 -34.372 -20.017 1.00 74.10 C ANISOU 238 C2 DT D 13 11412 8277 8466 -2303 -4743 532 C ATOM 239 O2 DT D 13 10.411 -34.417 -20.833 1.00 72.77 O ANISOU 239 O2 DT D 13 12199 7705 7744 -2231 -4569 375 O ATOM 240 N3 DT D 13 9.417 -35.256 -18.956 1.00 71.85 N ANISOU 240 N3 DT D 13 10523 8153 8624 -2538 -4412 609 N ATOM 241 C4 DT D 13 8.409 -35.325 -17.983 1.00 73.57 C ANISOU 241 C4 DT D 13 9705 8751 9497 -2610 -4462 823 C ATOM 242 O4 DT D 13 8.462 -36.195 -17.112 1.00 72.40 O ANISOU 242 O4 DT D 13 9208 8650 9652 -2798 -4081 884 O ATOM 243 C5 DT D 13 7.341 -34.344 -18.119 1.00 77.71 C ANISOU 243 C5 DT D 13 9668 9555 10302 -2410 -4932 995 C ATOM 244 C7 DT D 13 6.188 -34.325 -17.149 1.00 80.34 C ANISOU 244 C7 DT D 13 8862 10255 11407 -2420 -4921 1294 C ATOM 245 C6 DT D 13 7.412 -33.474 -19.145 1.00 79.83 C ANISOU 245 C6 DT D 13 10493 9706 10133 -2174 -5316 917 C ATOM 246 C6 DG D 14 8.280 -38.494 -20.423 1.00 83.95 C ANISOU 246 C6 DG D 14 12861 8857 10179 -3894 -5663 374 C ATOM 247 O6 DG D 14 7.769 -38.670 -19.310 1.00 82.63 O ANISOU 247 O6 DG D 14 11704 9034 10658 -3957 -5402 563 O TER HETATM 248 O HOH B 350 21.454 -30.750 -15.477 1.00 65.67 O HETATM 249 O HOH B 355 10.526 -35.905 -9.116 1.00 45.59 O HETATM 250 O HOH C 104 21.084 -29.582 -13.041 1.00 44.23 O HETATM 251 O HOH C 105 13.755 -24.488 -10.051 1.00 55.10 O HETATM 252 O HOH C 108 19.457 -33.371 -15.015 1.00 54.30 O HETATM 253 O HOH C 114 10.055 -22.443 -5.392 1.00 51.50 O HETATM 254 O HOH C 115 14.423 -33.496 -22.721 1.00 58.74 O HETATM 255 O HOH D 102 17.487 -36.654 -8.759 1.00 46.91 O HETATM 256 O HOH D 104 14.192 -29.033 -5.516 1.00 45.92 O HETATM 257 O HOH D 105 4.788 -32.025 -5.002 1.00 63.52 O HETATM 258 O HOH D 108 9.056 -30.329 -2.445 1.00 63.77 O END ''' def write_and_run(pdb_name): input_model_filename = 'paral_geo_output.pdb' with open(input_model_filename, 'w') as f: f.write(pdb_name) cmd = 'phenix.fmodel %s high_resolution=3' % input_model_filename print('\n~> %s\n' % cmd) rc = easy_run.go(cmd) cmd = 'phenix.real_space_refine %s %s.mtz' % (input_model_filename, input_model_filename) cmd += ' refinement.macro_cycles=0' cmd += ' base_pair.restrain_planarity=True' cmd += ' overwrite=True' print('\n~> %s\n' % cmd) rc = easy_run.go(cmd) def test_geo(result, opposite=False): input_model_filename = 'paral_geo_output.pdb' with open('%s_real_space_refined_000_initial.geo' % input_model_filename.replace('.pdb', '')) as f: lines = f.read() if 0: print(lines) for i in range(len(result)): print(i, lines.find(result[:i]), result[i-10:i]) if opposite: assert lines.find(result)==-1, 'found: %s' % result else: assert lines.find(result)>-1, 'not found: %s' % result print('OK') def main(): write_and_run(large_pdb) result = '''Basepair planarity restraints: 5 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DC C 7 " -0.366 1.76e-01 3.23e+01 1.84e-01 2.28e+01 pdb=" N1 DC C 7 " -0.112 1.76e-01 3.23e+01 pdb=" C2 DC C 7 " -0.073 1.76e-01 3.23e+01 pdb=" O2 DC C 7 " -0.185 1.76e-01 3.23e+01 pdb=" N3 DC C 7 " 0.110 1.76e-01 3.23e+01 pdb=" C4 DC C 7 " 0.202 1.76e-01 3.23e+01 pdb=" N4 DC C 7 " 0.340 1.76e-01 3.23e+01 pdb=" C5 DC C 7 " 0.138 1.76e-01 3.23e+01 pdb=" C6 DC C 7 " -0.002 1.76e-01 3.23e+01 pdb=" C1' DG D 10 " 0.142 1.76e-01 3.23e+01 pdb=" N9 DG D 10 " -0.030 1.76e-01 3.23e+01 pdb=" C8 DG D 10 " -0.167 1.76e-01 3.23e+01 pdb=" N7 DG D 10 " -0.231 1.76e-01 3.23e+01 pdb=" C5 DG D 10 " -0.106 1.76e-01 3.23e+01 pdb=" C6 DG D 10 " -0.096 1.76e-01 3.23e+01 pdb=" O6 DG D 10 " -0.252 1.76e-01 3.23e+01 pdb=" N1 DG D 10 " 0.039 1.76e-01 3.23e+01 pdb=" C2 DG D 10 " 0.167 1.76e-01 3.23e+01 pdb=" N2 DG D 10 " 0.300 1.76e-01 3.23e+01 pdb=" N3 DG D 10 " 0.167 1.76e-01 3.23e+01 pdb=" C4 DG D 10 " 0.015 1.76e-01 3.23e+01''' test_geo(result) result = '''Stacking parallelity restraints: 8 Sorted by residual: plane 1 plane 2 residual delta(deg) sigma pdb=" C1' DC C 7 " pdb=" C1' DG C 8 " 3.21e+01 12.4210 0.0270 pdb=" N1 DC C 7 " pdb=" N9 DG C 8 " pdb=" C2 DC C 7 " pdb=" C8 DG C 8 " pdb=" O2 DC C 7 " pdb=" N7 DG C 8 " pdb=" N3 DC C 7 " pdb=" C5 DG C 8 " pdb=" C4 DC C 7 " pdb=" C6 DG C 8 " pdb=" N4 DC C 7 " pdb=" O6 DG C 8 " pdb=" C5 DC C 7 " pdb=" N1 DG C 8 " pdb=" C6 DC C 7 " pdb=" C2 DG C 8 " pdb=" N2 DG C 8 " pdb=" N3 DG C 8 " pdb=" C4 DG C 8 "''' test_geo(result) result = '''Basepair parallelity restraints: 5 Sorted by residual: plane 1 plane 2 residual delta(deg) sigma pdb=" C1' DG C 8 " pdb=" C1' DC D 9 " 2.80e+01 14.3936 0.0335 pdb=" N9 DG C 8 " pdb=" N1 DC D 9 " pdb=" C8 DG C 8 " pdb=" C2 DC D 9 " pdb=" N7 DG C 8 " pdb=" O2 DC D 9 " pdb=" C5 DG C 8 " pdb=" N3 DC D 9 " pdb=" C6 DG C 8 " pdb=" C4 DC D 9 " pdb=" O6 DG C 8 " pdb=" N4 DC D 9 " pdb=" N1 DG C 8 " pdb=" C5 DC D 9 " pdb=" C2 DG C 8 " pdb=" C6 DC D 9 " pdb=" N2 DG C 8 "''' test_geo(result) write_and_run(small_pdb) result = '''Stacking parallelity restraints: 2 Sorted by residual: plane 1 plane 2 residual delta(deg) sigma pdb=" C1' DC D 11 " pdb=" C1' DC D 12 " 1.50e+01 8.4829 0.0270 pdb=" N1 DC D 11 " pdb=" N1 DC D 12 " pdb=" C2 DC D 11 " pdb=" C2 DC D 12 " pdb=" O2 DC D 11 " pdb=" O2 DC D 12 " pdb=" N3 DC D 11 " pdb=" N3 DC D 12 " pdb=" C4 DC D 11 " pdb=" C4 DC D 12 " pdb=" N4 DC D 11 " pdb=" N4 DC D 12 " pdb=" C5 DC D 11 " pdb=" C5 DC D 12 " pdb=" C6 DC D 11 " pdb=" C6 DC D 12 " plane 1 plane 2 residual delta(deg) sigma pdb=" C1' DG D 10 " pdb=" C1' DC D 11 " 1.14e+00 2.3398 0.0270 pdb=" N9 DG D 10 " pdb=" N1 DC D 11 " pdb=" C8 DG D 10 " pdb=" C2 DC D 11 " pdb=" N7 DG D 10 " pdb=" O2 DC D 11 " pdb=" C5 DG D 10 " pdb=" N3 DC D 11 " pdb=" C6 DG D 10 " pdb=" C4 DC D 11 " pdb=" O6 DG D 10 " pdb=" N4 DC D 11 " pdb=" N1 DG D 10 " pdb=" C5 DC D 11 " pdb=" C2 DG D 10 " pdb=" C6 DC D 11 " pdb=" N2 DG D 10 "''' test_geo(result) test_geo('Basepair planarity restraints:', opposite=True) test_geo('Basepair parallelity restraints:', opposite=True) if __name__ == '__main__': main()