from __future__ import absolute_import, division, print_function from libtbx import easy_run from libtbx.test_utils import approx_equal import time # angle = 90 pdb_str_1 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 0.000 1.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 2.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 3.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 4.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 5.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 1.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 2.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 3.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 4.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 5.000 0.000 0.000 1.00 20.00 O END """ pdb_str_2 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 1.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 2.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 3.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 4.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 5.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 1.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 2.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 3.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 4.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 5.000 1.00 20.00 O END """ pdb_str_3 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 1.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 2.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 3.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 4.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 5.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 1.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 2.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 3.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 4.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 5.000 0.000 1.00 20.00 O END """ # angle = 0 pdb_str_4 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 1.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 2.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 3.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 4.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 5.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 11.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 12.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 13.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 14.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 15.000 0.000 0.000 1.00 20.00 O END """ pdb_str_5 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 0.000 1.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 2.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 3.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 4.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 5.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 11.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 12.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 13.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 14.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 15.000 0.000 1.00 20.00 O END """ pdb_str_6 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 0.000 0.000 1.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 2.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 3.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 4.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 5.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 11.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 12.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 13.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 14.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 15.000 1.00 20.00 O END """ pdb_str_7 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 0.000 0.000 0.000 1.00 20.00 O END """ # 45 pdb_str_8 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 1.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 2.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 3.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 4.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 5.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 1.000 1.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 2.000 2.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 3.000 3.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 4.000 4.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 5.000 5.000 0.000 1.00 20.00 O END """ pdb_str_9 = """\ CRYST1 15.000 15.000 15.000 80.00 70.00 100.00 P 1 HETATM 1 O HOH X 1 1.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 2.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 3.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 4.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH X 1 5.000 0.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 -1.000 -1.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 -2.000 -2.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 -3.000 -3.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 -4.000 -4.000 0.000 1.00 20.00 O HETATM 1 O HOH Y 1 -5.000 -5.000 0.000 1.00 20.00 O END """ # real case pdb_str_10 = """\ CRYST1 167.218 167.218 80.113 90.00 90.00 120.00 H 3 ATOM 1 P DA X 1 -22.252 -4.076 16.901 1.00 30.00 P ATOM 2 OP1 DA X 1 -21.894 -2.937 17.777 1.00 30.00 O ATOM 3 OP2 DA X 1 -22.778 -3.816 15.541 1.00 30.00 O ATOM 4 O5' DA X 1 -20.992 -5.062 16.794 1.00 30.00 O ATOM 5 C5' DA X 1 -20.219 -5.368 17.962 1.00 30.00 C ATOM 6 C4' DA X 1 -18.753 -5.626 17.619 1.00 30.00 C ATOM 7 O4' DA X 1 -18.660 -6.677 16.626 1.00 30.00 O ATOM 8 C3' DA X 1 -18.001 -4.445 17.014 1.00 30.00 C ATOM 9 O3' DA X 1 -16.607 -4.570 17.262 1.00 30.00 O ATOM 10 C2' DA X 1 -18.289 -4.614 15.538 1.00 30.00 C ATOM 11 C1' DA X 1 -18.218 -6.130 15.397 1.00 30.00 C ATOM 12 N9 DA X 1 -19.076 -6.629 14.347 1.00 30.00 N ATOM 13 C8 DA X 1 -20.403 -6.936 14.445 1.00 30.00 C ATOM 14 N7 DA X 1 -20.928 -7.358 13.325 1.00 30.00 N ATOM 15 C5 DA X 1 -19.871 -7.315 12.432 1.00 30.00 C ATOM 16 C6 DA X 1 -19.774 -7.635 11.075 1.00 30.00 C ATOM 17 N6 DA X 1 -20.805 -8.088 10.364 1.00 30.00 N ATOM 18 N1 DA X 1 -18.572 -7.478 10.476 1.00 30.00 N ATOM 19 C2 DA X 1 -17.541 -7.038 11.204 1.00 30.00 C ATOM 20 N3 DA X 1 -17.514 -6.699 12.489 1.00 30.00 N ATOM 21 C4 DA X 1 -18.724 -6.865 13.048 1.00 30.00 C ATOM 22 P DA X 2 -15.623 -3.332 16.967 1.00 30.00 P ATOM 23 OP1 DA X 2 -14.608 -3.313 18.042 1.00 30.00 O ATOM 24 OP2 DA X 2 -16.467 -2.142 16.723 1.00 30.00 O ATOM 25 O5' DA X 2 -14.901 -3.698 15.585 1.00 30.00 O ATOM 26 C5' DA X 2 -13.821 -2.886 15.121 1.00 30.00 C ATOM 27 C4' DA X 2 -13.517 -3.152 13.657 1.00 30.00 C ATOM 28 O4' DA X 2 -14.632 -3.871 13.053 1.00 30.00 O ATOM 29 C3' DA X 2 -13.327 -1.887 12.813 1.00 30.00 C ATOM 30 O3' DA X 2 -12.303 -2.071 11.822 1.00 30.00 O ATOM 31 C2' DA X 2 -14.693 -1.723 12.174 1.00 30.00 C ATOM 32 C1' DA X 2 -15.061 -3.170 11.912 1.00 30.00 C ATOM 33 N9 DA X 2 -16.493 -3.362 11.737 1.00 30.00 N ATOM 34 C8 DA X 2 -17.485 -3.036 12.619 1.00 30.00 C ATOM 35 N7 DA X 2 -18.691 -3.300 12.177 1.00 30.00 N ATOM 36 C5 DA X 2 -18.472 -3.826 10.915 1.00 30.00 C ATOM 37 C6 DA X 2 -19.343 -4.306 9.920 1.00 30.00 C ATOM 38 N6 DA X 2 -20.675 -4.334 10.048 1.00 30.00 N ATOM 39 N1 DA X 2 -18.792 -4.754 8.777 1.00 30.00 N ATOM 40 C2 DA X 2 -17.463 -4.734 8.643 1.00 30.00 C ATOM 41 N3 DA X 2 -16.545 -4.315 9.505 1.00 30.00 N ATOM 42 C4 DA X 2 -17.121 -3.863 10.629 1.00 30.00 C ATOM 43 P DG X 3 -11.350 -0.840 11.404 1.00 30.00 P ATOM 44 OP1 DG X 3 -9.966 -1.340 11.327 1.00 30.00 O ATOM 45 OP2 DG X 3 -11.663 0.296 12.295 1.00 30.00 O ATOM 46 O5' DG X 3 -11.812 -0.444 9.923 1.00 30.00 O ATOM 47 C5' DG X 3 -13.083 0.157 9.706 1.00 30.00 C ATOM 48 C4' DG X 3 -13.884 -0.639 8.690 1.00 30.00 C ATOM 49 O4' DG X 3 -15.169 -0.989 9.235 1.00 30.00 O ATOM 50 C3' DG X 3 -14.199 0.103 7.398 1.00 30.00 C ATOM 51 O3' DG X 3 -13.216 -0.199 6.401 1.00 30.00 O ATOM 52 C2' DG X 3 -15.607 -0.386 7.002 1.00 30.00 C ATOM 53 C1' DG X 3 -16.033 -1.286 8.169 1.00 30.00 C ATOM 54 N9 DG X 3 -17.411 -1.063 8.603 1.00 30.00 N ATOM 55 C8 DG X 3 -17.825 -0.414 9.740 1.00 30.00 C ATOM 56 N7 DG X 3 -19.121 -0.359 9.863 1.00 30.00 N ATOM 57 C5 DG X 3 -19.598 -1.012 8.734 1.00 30.00 C ATOM 58 C6 DG X 3 -20.927 -1.261 8.328 1.00 30.00 C ATOM 59 O6 DG X 3 -21.966 -0.934 8.909 1.00 30.00 O ATOM 60 N1 DG X 3 -20.980 -1.967 7.118 1.00 30.00 N ATOM 61 C2 DG X 3 -19.869 -2.356 6.401 1.00 30.00 C ATOM 62 N2 DG X 3 -20.096 -3.006 5.259 1.00 30.00 N ATOM 63 N3 DG X 3 -18.618 -2.126 6.780 1.00 30.00 N ATOM 64 C4 DG X 3 -18.559 -1.450 7.949 1.00 30.00 C ATOM 65 P DC X 4 -13.188 -1.621 5.640 1.00 30.00 P ATOM 66 OP1 DC X 4 -11.804 -1.757 5.138 1.00 30.00 O ATOM 67 OP2 DC X 4 -13.754 -2.709 6.473 1.00 30.00 O ATOM 68 O5' DC X 4 -14.144 -1.403 4.375 1.00 30.00 O ATOM 69 C5' DC X 4 -13.955 -2.190 3.197 1.00 30.00 C ATOM 70 C4' DC X 4 -14.524 -1.482 1.984 1.00 30.00 C ATOM 71 O4' DC X 4 -15.947 -1.775 1.887 1.00 30.00 O ATOM 72 C3' DC X 4 -14.427 0.027 2.048 1.00 30.00 C ATOM 73 O3' DC X 4 -13.164 0.505 1.487 1.00 30.00 O ATOM 74 C2' DC X 4 -15.632 0.468 1.213 1.00 30.00 C ATOM 75 C1' DC X 4 -16.668 -0.622 1.488 1.00 30.00 C ATOM 76 N1 DC X 4 -17.683 -0.282 2.571 1.00 30.00 N ATOM 77 C2 DC X 4 -19.052 -0.141 2.251 1.00 30.00 C ATOM 78 O2 DC X 4 -19.417 -0.277 1.076 1.00 30.00 O ATOM 79 N3 DC X 4 -19.938 0.151 3.250 1.00 30.00 N ATOM 80 C4 DC X 4 -19.490 0.294 4.507 1.00 30.00 C ATOM 81 N4 DC X 4 -20.370 0.575 5.469 1.00 30.00 N ATOM 82 C5 DC X 4 -18.116 0.152 4.836 1.00 30.00 C ATOM 83 C6 DC X 4 -17.262 -0.140 3.857 1.00 30.00 C ATOM 84 P DC X 5 -11.972 1.062 2.428 1.00 30.00 P ATOM 85 OP1 DC X 5 -10.698 0.780 1.730 1.00 30.00 O ATOM 86 OP2 DC X 5 -12.176 0.591 3.811 1.00 30.00 O ATOM 87 O5' DC X 5 -12.164 2.653 2.443 1.00 30.00 O ATOM 88 C5' DC X 5 -12.886 3.290 3.505 1.00 30.00 C ATOM 89 C4' DC X 5 -14.372 3.021 3.359 1.00 30.00 C ATOM 90 O4' DC X 5 -15.004 2.870 4.653 1.00 30.00 O ATOM 91 C3' DC X 5 -15.202 4.073 2.597 1.00 30.00 C ATOM 92 O3' DC X 5 -16.015 3.409 1.614 1.00 30.00 O ATOM 93 C2' DC X 5 -16.078 4.655 3.707 1.00 30.00 C ATOM 94 C1' DC X 5 -16.290 3.402 4.527 1.00 30.00 C ATOM 95 N1 DC X 5 -16.869 3.620 5.862 1.00 30.00 N ATOM 96 C2 DC X 5 -18.253 3.538 6.020 1.00 30.00 C ATOM 97 O2 DC X 5 -18.948 3.302 5.034 1.00 30.00 O ATOM 98 N3 DC X 5 -18.791 3.724 7.249 1.00 30.00 N ATOM 99 C4 DC X 5 -17.988 3.980 8.286 1.00 30.00 C ATOM 100 N4 DC X 5 -18.551 4.159 9.485 1.00 30.00 N ATOM 101 C5 DC X 5 -16.569 4.060 8.141 1.00 30.00 C ATOM 102 C6 DC X 5 -16.058 3.872 6.922 1.00 30.00 C ATOM 103 P DG X 6 -15.767 3.603 0.033 1.00 30.00 P ATOM 104 OP1 DG X 6 -14.509 2.906 -0.328 1.00 30.00 O ATOM 105 OP2 DG X 6 -15.921 5.044 -0.249 1.00 30.00 O ATOM 106 O5' DG X 6 -17.002 2.829 -0.647 1.00 30.00 O ATOM 107 C5' DG X 6 -17.284 2.994 -2.042 1.00 30.00 C ATOM 108 C4' DG X 6 -18.787 2.987 -2.306 1.00 30.00 C ATOM 109 O4' DG X 6 -19.502 2.825 -1.052 1.00 30.00 O ATOM 110 C3' DG X 6 -19.337 4.270 -2.919 1.00 30.00 C ATOM 111 O3' DG X 6 -20.489 3.998 -3.714 1.00 30.00 O ATOM 112 C2' DG X 6 -19.704 5.076 -1.690 1.00 30.00 C ATOM 113 C1' DG X 6 -20.237 4.002 -0.758 1.00 30.00 C ATOM 114 N9 DG X 6 -20.026 4.326 0.643 1.00 30.00 N ATOM 115 C8 DG X 6 -18.900 4.058 1.374 1.00 30.00 C ATOM 116 N7 DG X 6 -18.972 4.464 2.602 1.00 30.00 N ATOM 117 C5 DG X 6 -20.227 5.042 2.703 1.00 30.00 C ATOM 118 C6 DG X 6 -20.854 5.652 3.812 1.00 30.00 C ATOM 119 O6 DG X 6 -20.404 5.795 4.956 1.00 30.00 O ATOM 120 N1 DG X 6 -22.130 6.120 3.494 1.00 30.00 N ATOM 121 C2 DG X 6 -22.721 5.994 2.251 1.00 30.00 C ATOM 122 N2 DG X 6 -23.953 6.491 2.121 1.00 30.00 N ATOM 123 N3 DG X 6 -22.140 5.425 1.205 1.00 30.00 N ATOM 124 C4 DG X 6 -20.896 4.972 1.503 1.00 30.00 C ATOM 125 P DA X 7 -21.090 5.134 -4.683 1.00 30.00 P ATOM 126 OP1 DA X 7 -22.135 4.497 -5.514 1.00 30.00 O ATOM 127 OP2 DA X 7 -19.954 5.813 -5.345 1.00 30.00 O ATOM 128 O5' DA X 7 -21.796 6.179 -3.688 1.00 30.00 O ATOM 129 C5' DA X 7 -23.114 5.920 -3.197 1.00 30.00 C ATOM 130 C4' DA X 7 -23.593 7.012 -2.242 1.00 30.00 C ATOM 131 O4' DA X 7 -22.746 7.060 -1.062 1.00 30.00 O ATOM 132 C3' DA X 7 -23.594 8.437 -2.795 1.00 30.00 C ATOM 133 O3' DA X 7 -24.673 9.164 -2.201 1.00 30.00 O ATOM 134 C2' DA X 7 -22.251 8.963 -2.291 1.00 30.00 C ATOM 135 C1' DA X 7 -22.273 8.380 -0.892 1.00 30.00 C ATOM 136 N9 DA X 7 -20.981 8.320 -0.219 1.00 30.00 N ATOM 137 C8 DA X 7 -19.767 8.039 -0.769 1.00 30.00 C ATOM 138 N7 DA X 7 -18.782 8.022 0.099 1.00 30.00 N ATOM 139 C5 DA X 7 -19.397 8.323 1.299 1.00 30.00 C ATOM 140 C6 DA X 7 -18.911 8.472 2.612 1.00 30.00 C ATOM 141 N6 DA X 7 -17.636 8.325 2.966 1.00 30.00 N ATOM 142 N1 DA X 7 -19.793 8.770 3.558 1.00 30.00 N ATOM 143 C2 DA X 7 -21.076 8.919 3.236 1.00 30.00 C ATOM 144 N3 DA X 7 -21.653 8.810 2.050 1.00 30.00 N ATOM 145 C4 DA X 7 -20.752 8.504 1.116 1.00 30.00 C ATOM 146 P DG X 8 -26.131 9.188 -2.879 1.00 30.00 P ATOM 147 OP1 DG X 8 -26.599 7.790 -3.027 1.00 30.00 O ATOM 148 OP2 DG X 8 -26.051 10.074 -4.061 1.00 30.00 O ATOM 149 O5' DG X 8 -27.041 9.918 -1.784 1.00 30.00 O ATOM 150 C5' DG X 8 -27.592 9.169 -0.717 1.00 30.00 C ATOM 151 C4' DG X 8 -27.340 9.849 0.620 1.00 30.00 C ATOM 152 O4' DG X 8 -25.917 9.834 0.931 1.00 30.00 O ATOM 153 C3' DG X 8 -27.778 11.325 0.708 1.00 30.00 C ATOM 154 O3' DG X 8 -28.595 11.521 1.869 1.00 30.00 O ATOM 155 C2' DG X 8 -26.448 12.076 0.826 1.00 30.00 C ATOM 156 C1' DG X 8 -25.614 11.049 1.562 1.00 30.00 C ATOM 157 N9 DG X 8 -24.168 11.305 1.539 1.00 30.00 N ATOM 158 C8 DG X 8 -23.311 11.270 0.464 1.00 30.00 C ATOM 159 N7 DG X 8 -22.073 11.564 0.779 1.00 30.00 N ATOM 160 C5 DG X 8 -22.122 11.812 2.146 1.00 30.00 C ATOM 161 C6 DG X 8 -21.095 12.173 3.054 1.00 30.00 C ATOM 162 O6 DG X 8 -19.893 12.353 2.819 1.00 30.00 O ATOM 163 N1 DG X 8 -21.587 12.326 4.354 1.00 30.00 N ATOM 164 C2 DG X 8 -22.906 12.135 4.715 1.00 30.00 C ATOM 165 N2 DG X 8 -23.224 12.330 6.003 1.00 30.00 N ATOM 166 N3 DG X 8 -23.860 11.803 3.873 1.00 30.00 N ATOM 167 C4 DG X 8 -23.401 11.650 2.619 1.00 30.00 C ATOM 168 P DT X 9 -29.453 12.870 2.063 1.00 30.00 P ATOM 169 OP1 DT X 9 -30.263 12.712 3.292 1.00 30.00 O ATOM 170 OP2 DT X 9 -30.107 13.189 0.774 1.00 30.00 O ATOM 171 O5' DT X 9 -28.352 13.995 2.339 1.00 30.00 O ATOM 172 C5' DT X 9 -28.636 15.075 3.221 1.00 30.00 C ATOM 173 C4' DT X 9 -27.778 14.972 4.468 1.00 30.00 C ATOM 174 O4' DT X 9 -26.621 14.160 4.170 1.00 30.00 O ATOM 175 C3' DT X 9 -27.212 16.288 4.975 1.00 30.00 C ATOM 176 O3' DT X 9 -28.112 16.899 5.889 1.00 30.00 O ATOM 177 C2' DT X 9 -25.938 15.854 5.686 1.00 30.00 C ATOM 178 C1' DT X 9 -25.518 14.599 4.938 1.00 30.00 C ATOM 179 N1 DT X 9 -24.342 14.789 4.043 1.00 30.00 N ATOM 180 C2 DT X 9 -23.128 15.119 4.594 1.00 30.00 C ATOM 181 O2 DT X 9 -22.951 15.286 5.789 1.00 30.00 O ATOM 182 N3 DT X 9 -22.118 15.240 3.696 1.00 30.00 N ATOM 183 C4 DT X 9 -22.174 15.085 2.332 1.00 30.00 C ATOM 184 O4 DT X 9 -21.182 15.217 1.621 1.00 30.00 O ATOM 185 C5 DT X 9 -23.475 14.739 1.809 1.00 30.00 C ATOM 186 C7 DT X 9 -23.672 14.538 0.336 1.00 30.00 C ATOM 187 C6 DT X 9 -24.486 14.612 2.682 1.00 30.00 C ATOM 188 P DA X 10 -27.979 18.466 6.227 1.00 30.00 P ATOM 189 OP1 DA X 10 -29.022 18.792 7.222 1.00 30.00 O ATOM 190 OP2 DA X 10 -27.904 19.205 4.949 1.00 30.00 O ATOM 191 O5' DA X 10 -26.558 18.606 6.940 1.00 30.00 O ATOM 192 C5' DA X 10 -26.339 18.016 8.207 1.00 30.00 C ATOM 193 C4' DA X 10 -24.867 18.045 8.546 1.00 30.00 C ATOM 194 O4' DA X 10 -24.094 17.586 7.400 1.00 30.00 O ATOM 195 C3' DA X 10 -24.330 19.435 8.879 1.00 30.00 C ATOM 196 O3' DA X 10 -23.425 19.350 9.970 1.00 30.00 O ATOM 197 C2' DA X 10 -23.625 19.848 7.590 1.00 30.00 C ATOM 198 C1' DA X 10 -23.069 18.514 7.144 1.00 30.00 C ATOM 199 N9 DA X 10 -22.696 18.462 5.734 1.00 30.00 N ATOM 200 C8 DA X 10 -23.502 18.207 4.659 1.00 30.00 C ATOM 201 N7 DA X 10 -22.865 18.222 3.507 1.00 30.00 N ATOM 202 C5 DA X 10 -21.556 18.517 3.856 1.00 30.00 C ATOM 203 C6 DA X 10 -20.370 18.684 3.100 1.00 30.00 C ATOM 204 N6 DA X 10 -20.307 18.581 1.756 1.00 30.00 N ATOM 205 N1 DA X 10 -19.243 18.974 3.781 1.00 30.00 N ATOM 206 C2 DA X 10 -19.299 19.093 5.112 1.00 30.00 C ATOM 207 N3 DA X 10 -20.339 18.955 5.920 1.00 30.00 N ATOM 208 C4 DA X 10 -21.444 18.665 5.226 1.00 30.00 C ATOM 209 P DC X 11 -22.654 20.665 10.476 1.00 30.00 P ATOM 210 OP1 DC X 11 -22.184 20.417 11.858 1.00 30.00 O ATOM 211 OP2 DC X 11 -23.515 21.834 10.194 1.00 30.00 O ATOM 212 O5' DC X 11 -21.390 20.753 9.512 1.00 30.00 O ATOM 213 C5' DC X 11 -20.143 20.261 9.943 1.00 30.00 C ATOM 214 C4' DC X 11 -19.031 21.189 9.499 1.00 30.00 C ATOM 215 O4' DC X 11 -18.892 21.121 8.058 1.00 30.00 O ATOM 216 C3' DC X 11 -19.251 22.661 9.821 1.00 30.00 C ATOM 217 O3' DC X 11 -18.008 23.272 10.064 1.00 30.00 O ATOM 218 C2' DC X 11 -19.884 23.195 8.540 1.00 30.00 C ATOM 219 C1' DC X 11 -19.138 22.393 7.490 1.00 30.00 C ATOM 220 N1 DC X 11 -19.907 22.199 6.246 1.00 30.00 N ATOM 221 C2 DC X 11 -19.240 22.236 5.028 1.00 30.00 C ATOM 222 O2 DC X 11 -18.023 22.420 5.029 1.00 30.00 O ATOM 223 N3 DC X 11 -19.945 22.057 3.885 1.00 30.00 N ATOM 224 C4 DC X 11 -21.268 21.855 3.945 1.00 30.00 C ATOM 225 N4 DC X 11 -21.927 21.686 2.796 1.00 30.00 N ATOM 226 C5 DC X 11 -21.971 21.825 5.187 1.00 30.00 C ATOM 227 C6 DC X 11 -21.256 22.000 6.303 1.00 30.00 C ATOM 228 P DG X 12 -17.936 24.675 10.835 1.00 30.00 P ATOM 229 OP1 DG X 12 -17.261 24.429 12.125 1.00 30.00 O ATOM 230 OP2 DG X 12 -19.279 25.294 10.802 1.00 30.00 O ATOM 231 O5' DG X 12 -16.959 25.539 9.927 1.00 30.00 O ATOM 232 C5' DG X 12 -15.771 24.949 9.420 1.00 30.00 C ATOM 233 C4' DG X 12 -15.171 25.827 8.349 1.00 30.00 C ATOM 234 O4' DG X 12 -15.672 25.412 7.049 1.00 30.00 O ATOM 235 C3' DG X 12 -15.529 27.307 8.476 1.00 30.00 C ATOM 236 O3' DG X 12 -14.457 28.117 7.995 1.00 30.00 O ATOM 237 C2' DG X 12 -16.751 27.412 7.580 1.00 30.00 C ATOM 238 C1' DG X 12 -16.335 26.497 6.442 1.00 30.00 C ATOM 239 N9 DG X 12 -17.460 26.000 5.662 1.00 30.00 N ATOM 240 C8 DG X 12 -18.685 25.594 6.145 1.00 30.00 C ATOM 241 N7 DG X 12 -19.507 25.210 5.211 1.00 30.00 N ATOM 242 C5 DG X 12 -18.782 25.368 4.029 1.00 30.00 C ATOM 243 C6 DG X 12 -19.159 25.107 2.684 1.00 30.00 C ATOM 244 O6 DG X 12 -20.241 24.661 2.265 1.00 30.00 O ATOM 245 N1 DG X 12 -18.128 25.410 1.782 1.00 30.00 N ATOM 246 C2 DG X 12 -16.886 25.901 2.151 1.00 30.00 C ATOM 247 N2 DG X 12 -16.019 26.133 1.162 1.00 30.00 N ATOM 248 N3 DG X 12 -16.521 26.144 3.405 1.00 30.00 N ATOM 249 C4 DG X 12 -17.516 25.850 4.291 1.00 30.00 C ATOM 250 P DG X 13 -16.206 33.094 5.526 1.00 30.00 P ATOM 251 OP1 DG X 13 -15.400 33.893 4.576 1.00 30.00 O ATOM 252 OP2 DG X 13 -17.594 32.760 5.161 1.00 30.00 O ATOM 253 O5' DG X 13 -15.466 31.703 5.852 1.00 30.00 O ATOM 254 C5' DG X 13 -16.223 30.521 6.196 1.00 30.00 C ATOM 255 C4' DG X 13 -16.386 29.628 5.001 1.00 30.00 C ATOM 256 O4' DG X 13 -17.755 29.191 4.901 1.00 30.00 O ATOM 257 C3' DG X 13 -16.062 30.300 3.680 1.00 30.00 C ATOM 258 O3' DG X 13 -14.854 29.789 3.180 1.00 30.00 O ATOM 259 C2' DG X 13 -17.255 29.974 2.774 1.00 30.00 C ATOM 260 C1' DG X 13 -17.997 28.904 3.559 1.00 30.00 C ATOM 261 N9 DG X 13 -19.432 28.876 3.319 1.00 30.00 N ATOM 262 C8 DG X 13 -20.434 28.811 4.257 1.00 30.00 C ATOM 263 N7 DG X 13 -21.626 28.799 3.732 1.00 30.00 N ATOM 264 C5 DG X 13 -21.395 28.857 2.360 1.00 30.00 C ATOM 265 C6 DG X 13 -22.311 28.873 1.282 1.00 30.00 C ATOM 266 O6 DG X 13 -23.541 28.825 1.350 1.00 30.00 O ATOM 267 N1 DG X 13 -21.662 28.947 0.029 1.00 30.00 N ATOM 268 C2 DG X 13 -20.285 28.975 -0.111 1.00 30.00 C ATOM 269 N2 DG X 13 -19.804 29.036 -1.346 1.00 30.00 N ATOM 270 N3 DG X 13 -19.434 28.958 0.897 1.00 30.00 N ATOM 271 C4 DG X 13 -20.053 28.901 2.095 1.00 30.00 C ATOM 272 P DG X 14 -13.681 30.798 2.758 1.00 30.00 P ATOM 273 OP1 DG X 14 -12.397 30.073 2.863 1.00 30.00 O ATOM 274 OP2 DG X 14 -13.858 32.067 3.496 1.00 30.00 O ATOM 275 O5' DG X 14 -13.987 31.071 1.224 1.00 30.00 O ATOM 276 C5' DG X 14 -14.487 30.022 0.406 1.00 30.00 C ATOM 277 C4' DG X 14 -15.244 30.611 -0.756 1.00 30.00 C ATOM 278 O4' DG X 14 -16.673 30.563 -0.486 1.00 30.00 O ATOM 279 C3' DG X 14 -14.937 32.095 -1.004 1.00 30.00 C ATOM 280 O3' DG X 14 -14.983 32.366 -2.389 1.00 30.00 O ATOM 281 C2' DG X 14 -16.095 32.773 -0.297 1.00 30.00 C ATOM 282 C1' DG X 14 -17.175 31.840 -0.770 1.00 30.00 C ATOM 283 N9 DG X 14 -18.481 32.041 -0.171 1.00 30.00 N ATOM 284 C8 DG X 14 -18.785 32.361 1.127 1.00 30.00 C ATOM 285 N7 DG X 14 -20.066 32.500 1.333 1.00 30.00 N ATOM 286 C5 DG X 14 -20.632 32.270 0.085 1.00 30.00 C ATOM 287 C6 DG X 14 -21.982 32.284 -0.322 1.00 30.00 C ATOM 288 O6 DG X 14 -22.979 32.500 0.378 1.00 30.00 O ATOM 289 N1 DG X 14 -22.116 32.012 -1.695 1.00 30.00 N ATOM 290 C2 DG X 14 -21.054 31.726 -2.533 1.00 30.00 C ATOM 291 N2 DG X 14 -21.330 31.471 -3.817 1.00 30.00 N ATOM 292 N3 DG X 14 -19.799 31.715 -2.145 1.00 30.00 N ATOM 293 C4 DG X 14 -19.665 31.993 -0.839 1.00 30.00 C ATOM 294 P DC X 15 -14.354 33.731 -2.949 1.00 30.00 P ATOM 295 OP1 DC X 15 -13.670 33.436 -4.229 1.00 30.00 O ATOM 296 OP2 DC X 15 -13.603 34.337 -1.832 1.00 30.00 O ATOM 297 O5' DC X 15 -15.615 34.667 -3.217 1.00 30.00 O ATOM 298 C5' DC X 15 -16.025 34.907 -4.538 1.00 30.00 C ATOM 299 C4' DC X 15 -16.843 33.750 -5.063 1.00 30.00 C ATOM 300 O4' DC X 15 -17.752 33.314 -4.026 1.00 30.00 O ATOM 301 C3' DC X 15 -17.757 34.132 -6.200 1.00 30.00 C ATOM 302 O3' DC X 15 -18.273 32.978 -6.799 1.00 30.00 O ATOM 303 C2' DC X 15 -18.840 34.855 -5.434 1.00 30.00 C ATOM 304 C1' DC X 15 -19.024 33.879 -4.281 1.00 30.00 C ATOM 305 N1 DC X 15 -19.544 34.482 -3.029 1.00 30.00 N ATOM 306 C2 DC X 15 -20.897 34.767 -2.942 1.00 30.00 C ATOM 307 O2 DC X 15 -21.607 34.536 -3.918 1.00 30.00 O ATOM 308 N3 DC X 15 -21.394 35.284 -1.796 1.00 30.00 N ATOM 309 C4 DC X 15 -20.580 35.527 -0.771 1.00 30.00 C ATOM 310 N4 DC X 15 -21.113 36.054 0.335 1.00 30.00 N ATOM 311 C5 DC X 15 -19.181 35.240 -0.834 1.00 30.00 C ATOM 312 C6 DC X 15 -18.708 34.722 -1.976 1.00 30.00 C ATOM 313 P DT X 16 -18.914 33.076 -8.263 1.00 30.00 P ATOM 314 OP1 DT X 16 -19.130 31.701 -8.759 1.00 30.00 O ATOM 315 OP2 DT X 16 -18.062 34.030 -9.009 1.00 30.00 O ATOM 316 O5' DT X 16 -20.353 33.740 -8.033 1.00 30.00 O ATOM 317 C5' DT X 16 -21.267 33.776 -9.119 1.00 30.00 C ATOM 318 C4' DT X 16 -22.576 34.443 -8.741 1.00 30.00 C ATOM 319 O4' DT X 16 -22.599 34.739 -7.336 1.00 30.00 O ATOM 320 C3' DT X 16 -22.826 35.768 -9.445 1.00 30.00 C ATOM 321 O3' DT X 16 -23.731 35.572 -10.512 1.00 30.00 O ATOM 322 C2' DT X 16 -23.413 36.688 -8.361 1.00 30.00 C ATOM 323 C1' DT X 16 -23.483 35.806 -7.118 1.00 30.00 C ATOM 324 N1 DT X 16 -23.047 36.499 -5.900 1.00 30.00 N ATOM 325 C2 DT X 16 -23.945 36.715 -4.891 1.00 30.00 C ATOM 326 O2 DT X 16 -25.112 36.370 -4.948 1.00 30.00 O ATOM 327 N3 DT X 16 -23.428 37.363 -3.807 1.00 30.00 N ATOM 328 C4 DT X 16 -22.137 37.812 -3.636 1.00 30.00 C ATOM 329 O4 DT X 16 -21.770 38.378 -2.617 1.00 30.00 O ATOM 330 C5 DT X 16 -21.245 37.554 -4.728 1.00 30.00 C ATOM 331 C7 DT X 16 -19.817 38.003 -4.647 1.00 30.00 C ATOM 332 C6 DT X 16 -21.735 36.918 -5.800 1.00 30.00 C ATOM 333 P DG X 17 -23.977 36.742 -11.580 1.00 30.00 P ATOM 334 OP1 DG X 17 -24.567 36.126 -12.789 1.00 30.00 O ATOM 335 OP2 DG X 17 -22.716 37.507 -11.691 1.00 30.00 O ATOM 336 O5' DG X 17 -25.071 37.671 -10.874 1.00 30.00 O ATOM 337 C5' DG X 17 -26.282 37.097 -10.397 1.00 30.00 C ATOM 338 C4' DG X 17 -26.954 38.010 -9.389 1.00 30.00 C ATOM 339 O4' DG X 17 -26.206 38.019 -8.165 1.00 30.00 O ATOM 340 C3' DG X 17 -27.023 39.474 -9.794 1.00 30.00 C ATOM 341 O3' DG X 17 -28.224 39.731 -10.496 1.00 30.00 O ATOM 342 C2' DG X 17 -26.993 40.226 -8.455 1.00 30.00 C ATOM 343 C1' DG X 17 -26.607 39.150 -7.437 1.00 30.00 C ATOM 344 N9 DG X 17 -25.537 39.563 -6.539 1.00 30.00 N ATOM 345 C8 DG X 17 -24.187 39.599 -6.796 1.00 30.00 C ATOM 346 N7 DG X 17 -23.482 40.032 -5.786 1.00 30.00 N ATOM 347 C5 DG X 17 -24.429 40.307 -4.806 1.00 30.00 C ATOM 348 C6 DG X 17 -24.268 40.805 -3.491 1.00 30.00 C ATOM 349 O6 DG X 17 -23.216 41.110 -2.909 1.00 30.00 O ATOM 350 N1 DG X 17 -25.497 40.939 -2.838 1.00 30.00 N ATOM 351 C2 DG X 17 -26.722 40.621 -3.394 1.00 30.00 C ATOM 352 N2 DG X 17 -27.808 40.806 -2.626 1.00 30.00 N ATOM 353 N3 DG X 17 -26.874 40.157 -4.619 1.00 30.00 N ATOM 354 C4 DG X 17 -25.694 40.026 -5.262 1.00 30.00 C ATOM 355 P DC X 18 -28.399 41.116 -11.290 1.00 30.00 P ATOM 356 OP1 DC X 18 -29.475 40.937 -12.291 1.00 30.00 O ATOM 357 OP2 DC X 18 -27.045 41.534 -11.717 1.00 30.00 O ATOM 358 O5' DC X 18 -28.889 42.148 -10.167 1.00 30.00 O ATOM 359 C5' DC X 18 -30.190 42.028 -9.598 1.00 30.00 C ATOM 360 C4' DC X 18 -30.357 42.996 -8.440 1.00 30.00 C ATOM 361 O4' DC X 18 -29.522 42.567 -7.341 1.00 30.00 O ATOM 362 C3' DC X 18 -29.930 44.423 -8.738 1.00 30.00 C ATOM 363 O3' DC X 18 -31.031 45.159 -9.256 1.00 30.00 O ATOM 364 C2' DC X 18 -29.505 44.947 -7.367 1.00 30.00 C ATOM 365 C1' DC X 18 -29.004 43.687 -6.651 1.00 30.00 C ATOM 366 N1 DC X 18 -27.504 43.568 -6.588 1.00 30.00 N ATOM 367 C2 DC X 18 -26.875 43.416 -5.345 1.00 30.00 C ATOM 368 O2 DC X 18 -27.567 43.383 -4.323 1.00 30.00 O ATOM 369 N3 DC X 18 -25.521 43.319 -5.296 1.00 30.00 N ATOM 370 C4 DC X 18 -24.813 43.348 -6.434 1.00 30.00 C ATOM 371 N4 DC X 18 -23.484 43.238 -6.349 1.00 30.00 N ATOM 372 C5 DC X 18 -25.437 43.503 -7.708 1.00 30.00 C ATOM 373 C6 DC X 18 -26.769 43.608 -7.737 1.00 30.00 C TER ATOM 374 O5' DT Y 5 -29.913 -51.862 23.113 1.00 30.00 O ATOM 375 C5' DT Y 5 -30.530 -50.710 22.551 1.00 30.00 C ATOM 376 C4' DT Y 5 -29.803 -49.443 22.968 1.00 30.00 C ATOM 377 O4' DT Y 5 -28.370 -49.645 22.882 1.00 30.00 O ATOM 378 C3' DT Y 5 -30.110 -48.213 22.114 1.00 30.00 C ATOM 379 O3' DT Y 5 -30.260 -47.085 22.945 1.00 30.00 O ATOM 380 C2' DT Y 5 -28.873 -48.085 21.232 1.00 30.00 C ATOM 381 C1' DT Y 5 -27.790 -48.572 22.178 1.00 30.00 C ATOM 382 N1 DT Y 5 -26.569 -49.068 21.481 1.00 30.00 N ATOM 383 C2 DT Y 5 -25.717 -49.924 22.135 1.00 30.00 C ATOM 384 O2 DT Y 5 -25.895 -50.302 23.272 1.00 30.00 O ATOM 385 N3 DT Y 5 -24.633 -50.322 21.404 1.00 30.00 N ATOM 386 C4 DT Y 5 -24.317 -49.957 20.112 1.00 30.00 C ATOM 387 O4 DT Y 5 -23.314 -50.370 19.539 1.00 30.00 O ATOM 388 C5 DT Y 5 -25.252 -49.056 19.482 1.00 30.00 C ATOM 389 C7 DT Y 5 -25.019 -48.589 18.077 1.00 30.00 C ATOM 390 C6 DT Y 5 -26.320 -48.660 20.189 1.00 30.00 C ATOM 391 P DC Y 6 -31.679 -46.769 23.625 1.00 30.00 P ATOM 392 OP1 DC Y 6 -32.607 -47.877 23.306 1.00 30.00 O ATOM 393 OP2 DC Y 6 -32.034 -45.378 23.264 1.00 30.00 O ATOM 394 O5' DC Y 6 -31.370 -46.798 25.191 1.00 30.00 O ATOM 395 C5' DC Y 6 -30.887 -45.636 25.827 1.00 30.00 C ATOM 396 C4' DC Y 6 -29.422 -45.779 26.179 1.00 30.00 C ATOM 397 O4' DC Y 6 -28.725 -46.486 25.128 1.00 30.00 O ATOM 398 C3' DC Y 6 -28.685 -44.470 26.316 1.00 30.00 C ATOM 399 O3' DC Y 6 -28.894 -43.952 27.620 1.00 30.00 O ATOM 400 C2' DC Y 6 -27.237 -44.898 26.083 1.00 30.00 C ATOM 401 C1' DC Y 6 -27.395 -46.012 25.038 1.00 30.00 C ATOM 402 N1 DC Y 6 -27.139 -45.573 23.630 1.00 30.00 N ATOM 403 C2 DC Y 6 -25.916 -45.870 23.029 1.00 30.00 C ATOM 404 O2 DC Y 6 -25.063 -46.492 23.673 1.00 30.00 O ATOM 405 N3 DC Y 6 -25.702 -45.478 21.752 1.00 30.00 N ATOM 406 C4 DC Y 6 -26.634 -44.812 21.088 1.00 30.00 C ATOM 407 N4 DC Y 6 -26.355 -44.444 19.833 1.00 30.00 N ATOM 408 C5 DC Y 6 -27.894 -44.497 21.677 1.00 30.00 C ATOM 409 C6 DC Y 6 -28.105 -44.901 22.936 1.00 30.00 C ATOM 410 P DT Y 7 -28.533 -42.425 27.954 1.00 30.00 P ATOM 411 OP1 DT Y 7 -29.347 -41.996 29.115 1.00 30.00 O ATOM 412 OP2 DT Y 7 -28.584 -41.659 26.689 1.00 30.00 O ATOM 413 O5' DT Y 7 -27.012 -42.511 28.411 1.00 30.00 O ATOM 414 C5' DT Y 7 -26.349 -41.371 28.891 1.00 30.00 C ATOM 415 C4' DT Y 7 -24.859 -41.609 28.869 1.00 30.00 C ATOM 416 O4' DT Y 7 -24.570 -42.685 27.949 1.00 30.00 O ATOM 417 C3' DT Y 7 -24.042 -40.423 28.400 1.00 30.00 C ATOM 418 O3' DT Y 7 -23.633 -39.684 29.522 1.00 30.00 O ATOM 419 C2' DT Y 7 -22.853 -41.068 27.693 1.00 30.00 C ATOM 420 C1' DT Y 7 -23.442 -42.372 27.162 1.00 30.00 C ATOM 421 N1 DT Y 7 -23.865 -42.329 25.732 1.00 30.00 N ATOM 422 C2 DT Y 7 -22.921 -42.505 24.756 1.00 30.00 C ATOM 423 O2 DT Y 7 -21.743 -42.668 24.999 1.00 30.00 O ATOM 424 N3 DT Y 7 -23.405 -42.478 23.475 1.00 30.00 N ATOM 425 C4 DT Y 7 -24.718 -42.292 23.083 1.00 30.00 C ATOM 426 O4 DT Y 7 -25.055 -42.279 21.902 1.00 30.00 O ATOM 427 C5 DT Y 7 -25.663 -42.120 24.161 1.00 30.00 C ATOM 428 C7 DT Y 7 -27.114 -41.906 23.864 1.00 30.00 C ATOM 429 C6 DT Y 7 -25.197 -42.150 25.419 1.00 30.00 C ATOM 430 P DG Y 8 -23.593 -38.086 29.451 1.00 30.00 P ATOM 431 OP1 DG Y 8 -23.347 -37.579 30.820 1.00 30.00 O ATOM 432 OP2 DG Y 8 -24.795 -37.660 28.700 1.00 30.00 O ATOM 433 O5' DG Y 8 -22.303 -37.789 28.564 1.00 30.00 O ATOM 434 C5' DG Y 8 -21.034 -38.257 28.992 1.00 30.00 C ATOM 435 C4' DG Y 8 -20.019 -38.120 27.880 1.00 30.00 C ATOM 436 O4' DG Y 8 -20.495 -38.844 26.718 1.00 30.00 O ATOM 437 C3' DG Y 8 -19.786 -36.688 27.400 1.00 30.00 C ATOM 438 O3' DG Y 8 -18.437 -36.539 26.951 1.00 30.00 O ATOM 439 C2' DG Y 8 -20.776 -36.572 26.248 1.00 30.00 C ATOM 440 C1' DG Y 8 -20.639 -37.952 25.637 1.00 30.00 C ATOM 441 N9 DG Y 8 -21.776 -38.362 24.834 1.00 30.00 N ATOM 442 C8 DG Y 8 -23.045 -38.675 25.260 1.00 30.00 C ATOM 443 N7 DG Y 8 -23.848 -39.014 24.288 1.00 30.00 N ATOM 444 C5 DG Y 8 -23.055 -38.917 23.149 1.00 30.00 C ATOM 445 C6 DG Y 8 -23.370 -39.157 21.783 1.00 30.00 C ATOM 446 O6 DG Y 8 -24.443 -39.536 21.288 1.00 30.00 O ATOM 447 N1 DG Y 8 -22.260 -38.946 20.959 1.00 30.00 N ATOM 448 C2 DG Y 8 -21.029 -38.544 21.412 1.00 30.00 C ATOM 449 N2 DG Y 8 -20.096 -38.371 20.489 1.00 30.00 N ATOM 450 N3 DG Y 8 -20.731 -38.313 22.678 1.00 30.00 N ATOM 451 C4 DG Y 8 -21.786 -38.518 23.484 1.00 30.00 C ATOM 452 P DA Y 9 -17.749 -35.085 26.899 1.00 30.00 P ATOM 453 OP1 DA Y 9 -16.592 -35.057 27.832 1.00 30.00 O ATOM 454 OP2 DA Y 9 -18.828 -34.091 27.076 1.00 30.00 O ATOM 455 O5' DA Y 9 -17.219 -34.975 25.392 1.00 30.00 O ATOM 456 C5' DA Y 9 -15.982 -35.582 25.028 1.00 30.00 C ATOM 457 C4' DA Y 9 -15.841 -35.668 23.514 1.00 30.00 C ATOM 458 O4' DA Y 9 -17.057 -36.237 22.944 1.00 30.00 O ATOM 459 C3' DA Y 9 -15.641 -34.331 22.802 1.00 30.00 C ATOM 460 O3' DA Y 9 -14.816 -34.505 21.655 1.00 30.00 O ATOM 461 C2' DA Y 9 -17.062 -33.961 22.404 1.00 30.00 C ATOM 462 C1' DA Y 9 -17.629 -35.320 22.036 1.00 30.00 C ATOM 463 N9 DA Y 9 -19.075 -35.381 22.157 1.00 30.00 N ATOM 464 C8 DA Y 9 -19.818 -35.263 23.296 1.00 30.00 C ATOM 465 N7 DA Y 9 -21.108 -35.344 23.097 1.00 30.00 N ATOM 466 C5 DA Y 9 -21.215 -35.512 21.731 1.00 30.00 C ATOM 467 C6 DA Y 9 -22.319 -35.677 20.872 1.00 30.00 C ATOM 468 N6 DA Y 9 -23.595 -35.676 21.272 1.00 30.00 N ATOM 469 N1 DA Y 9 -22.065 -35.851 19.571 1.00 30.00 N ATOM 470 C2 DA Y 9 -20.801 -35.824 19.140 1.00 30.00 C ATOM 471 N3 DA Y 9 -19.684 -35.690 19.843 1.00 30.00 N ATOM 472 C4 DA Y 9 -19.964 -35.538 21.143 1.00 30.00 C ATOM 473 P DT Y 10 -14.338 -33.230 20.800 1.00 30.00 P ATOM 474 OP1 DT Y 10 -12.873 -33.327 20.634 1.00 30.00 O ATOM 475 OP2 DT Y 10 -14.911 -32.004 21.391 1.00 30.00 O ATOM 476 O5' DT Y 10 -15.033 -33.445 19.381 1.00 30.00 O ATOM 477 C5' DT Y 10 -14.762 -34.621 18.637 1.00 30.00 C ATOM 478 C4' DT Y 10 -15.447 -34.580 17.286 1.00 30.00 C ATOM 479 O4' DT Y 10 -16.882 -34.553 17.463 1.00 30.00 O ATOM 480 C3' DT Y 10 -15.130 -33.356 16.424 1.00 30.00 C ATOM 481 O3' DT Y 10 -15.199 -33.728 15.073 1.00 30.00 O ATOM 482 C2' DT Y 10 -16.275 -32.433 16.762 1.00 30.00 C ATOM 483 C1' DT Y 10 -17.386 -33.448 16.751 1.00 30.00 C ATOM 484 N1 DT Y 10 -18.570 -32.995 17.402 1.00 30.00 N ATOM 485 C2 DT Y 10 -19.668 -32.755 16.642 1.00 30.00 C ATOM 486 O2 DT Y 10 -19.692 -32.918 15.441 1.00 30.00 O ATOM 487 N3 DT Y 10 -20.751 -32.323 17.331 1.00 30.00 N ATOM 488 C4 DT Y 10 -20.862 -32.125 18.693 1.00 30.00 C ATOM 489 O4 DT Y 10 -21.926 -31.750 19.231 1.00 30.00 O ATOM 490 C5 DT Y 10 -19.658 -32.395 19.444 1.00 30.00 C ATOM 491 C7 DT Y 10 -19.647 -32.203 20.927 1.00 30.00 C ATOM 492 C6 DT Y 10 -18.574 -32.813 18.768 1.00 30.00 C ATOM 493 P DG Y 11 -13.989 -33.377 14.087 1.00 30.00 P ATOM 494 OP1 DG Y 11 -13.929 -34.472 13.091 1.00 30.00 O ATOM 495 OP2 DG Y 11 -12.791 -33.084 14.910 1.00 30.00 O ATOM 496 O5' DG Y 11 -14.453 -32.009 13.410 1.00 30.00 O ATOM 497 C5' DG Y 11 -14.432 -31.883 12.015 1.00 30.00 C ATOM 498 C4' DG Y 11 -15.605 -32.605 11.398 1.00 30.00 C ATOM 499 O4' DG Y 11 -16.668 -32.706 12.384 1.00 30.00 O ATOM 500 C3' DG Y 11 -16.218 -31.855 10.247 1.00 30.00 C ATOM 501 O3' DG Y 11 -16.987 -32.728 9.438 1.00 30.00 O ATOM 502 C2' DG Y 11 -17.090 -30.866 10.995 1.00 30.00 C ATOM 503 C1' DG Y 11 -17.678 -31.776 12.061 1.00 30.00 C ATOM 504 N9 DG Y 11 -18.090 -31.056 13.252 1.00 30.00 N ATOM 505 C8 DG Y 11 -17.300 -30.361 14.136 1.00 30.00 C ATOM 506 N7 DG Y 11 -17.977 -29.789 15.095 1.00 30.00 N ATOM 507 C5 DG Y 11 -19.294 -30.112 14.811 1.00 30.00 C ATOM 508 C6 DG Y 11 -20.484 -29.780 15.497 1.00 30.00 C ATOM 509 O6 DG Y 11 -20.612 -29.103 16.532 1.00 30.00 O ATOM 510 N1 DG Y 11 -21.605 -30.322 14.862 1.00 30.00 N ATOM 511 C2 DG Y 11 -21.561 -31.100 13.716 1.00 30.00 C ATOM 512 N2 DG Y 11 -22.723 -31.534 13.233 1.00 30.00 N ATOM 513 N3 DG Y 11 -20.455 -31.413 13.078 1.00 30.00 N ATOM 514 C4 DG Y 11 -19.369 -30.883 13.671 1.00 30.00 C ATOM 515 P DA Y 12 -17.511 -32.196 8.020 1.00 30.00 P ATOM 516 OP1 DA Y 12 -17.983 -33.314 7.174 1.00 30.00 O ATOM 517 OP2 DA Y 12 -16.398 -31.364 7.524 1.00 30.00 O ATOM 518 O5' DA Y 12 -18.740 -31.244 8.412 1.00 30.00 O ATOM 519 C5' DA Y 12 -19.813 -31.754 9.195 1.00 30.00 C ATOM 520 C4' DA Y 12 -21.140 -31.490 8.528 1.00 30.00 C ATOM 521 O4' DA Y 12 -22.109 -31.130 9.534 1.00 30.00 O ATOM 522 C3' DA Y 12 -21.119 -30.353 7.528 1.00 30.00 C ATOM 523 O3' DA Y 12 -21.912 -30.664 6.382 1.00 30.00 O ATOM 524 C2' DA Y 12 -21.650 -29.145 8.302 1.00 30.00 C ATOM 525 C1' DA Y 12 -22.386 -29.743 9.496 1.00 30.00 C ATOM 526 N9 DA Y 12 -22.000 -29.159 10.783 1.00 30.00 N ATOM 527 C8 DA Y 12 -20.759 -29.160 11.348 1.00 30.00 C ATOM 528 N7 DA Y 12 -20.711 -28.574 12.522 1.00 30.00 N ATOM 529 C5 DA Y 12 -22.008 -28.160 12.743 1.00 30.00 C ATOM 530 C6 DA Y 12 -22.612 -27.479 13.814 1.00 30.00 C ATOM 531 N6 DA Y 12 -21.948 -27.095 14.902 1.00 30.00 N ATOM 532 N1 DA Y 12 -23.917 -27.181 13.707 1.00 30.00 N ATOM 533 C2 DA Y 12 -24.585 -27.599 12.627 1.00 30.00 C ATOM 534 N3 DA Y 12 -24.130 -28.259 11.562 1.00 30.00 N ATOM 535 C4 DA Y 12 -22.821 -28.513 11.685 1.00 30.00 C ATOM 536 P DA Y 13 -17.968 -25.215 7.927 1.00 30.00 P ATOM 537 OP1 DA Y 13 -17.098 -24.747 6.824 1.00 30.00 O ATOM 538 OP2 DA Y 13 -17.598 -24.992 9.344 1.00 30.00 O ATOM 539 O5' DA Y 13 -19.406 -24.555 7.708 1.00 30.00 O ATOM 540 C5' DA Y 13 -20.391 -25.252 6.993 1.00 30.00 C ATOM 541 C4' DA Y 13 -21.436 -25.796 7.937 1.00 30.00 C ATOM 542 O4' DA Y 13 -20.808 -26.201 9.177 1.00 30.00 O ATOM 543 C3' DA Y 13 -22.534 -24.806 8.321 1.00 30.00 C ATOM 544 O3' DA Y 13 -23.779 -25.402 8.143 1.00 30.00 O ATOM 545 C2' DA Y 13 -22.274 -24.524 9.789 1.00 30.00 C ATOM 546 C1' DA Y 13 -21.639 -25.818 10.236 1.00 30.00 C ATOM 547 N9 DA Y 13 -20.833 -25.649 11.423 1.00 30.00 N ATOM 548 C8 DA Y 13 -19.525 -25.997 11.594 1.00 30.00 C ATOM 549 N7 DA Y 13 -19.058 -25.701 12.781 1.00 30.00 N ATOM 550 C5 DA Y 13 -20.131 -25.106 13.419 1.00 30.00 C ATOM 551 C6 DA Y 13 -20.285 -24.565 14.703 1.00 30.00 C ATOM 552 N6 DA Y 13 -19.307 -24.541 15.608 1.00 30.00 N ATOM 553 N1 DA Y 13 -21.483 -24.044 15.021 1.00 30.00 N ATOM 554 C2 DA Y 13 -22.464 -24.082 14.119 1.00 30.00 C ATOM 555 N3 DA Y 13 -22.440 -24.566 12.885 1.00 30.00 N ATOM 556 C4 DA Y 13 -21.226 -25.055 12.590 1.00 30.00 C ATOM 557 P DC Y 14 -24.681 -24.939 6.908 1.00 30.00 P ATOM 558 OP1 DC Y 14 -25.718 -25.968 6.676 1.00 30.00 O ATOM 559 OP2 DC Y 14 -23.731 -24.578 5.831 1.00 30.00 O ATOM 560 O5' DC Y 14 -25.377 -23.607 7.441 1.00 30.00 O ATOM 561 C5' DC Y 14 -26.129 -23.645 8.644 1.00 30.00 C ATOM 562 C4' DC Y 14 -26.006 -22.339 9.396 1.00 30.00 C ATOM 563 O4' DC Y 14 -24.818 -22.361 10.236 1.00 30.00 O ATOM 564 C3' DC Y 14 -25.858 -21.092 8.516 1.00 30.00 C ATOM 565 O3' DC Y 14 -26.502 -20.029 9.149 1.00 30.00 O ATOM 566 C2' DC Y 14 -24.356 -20.872 8.534 1.00 30.00 C ATOM 567 C1' DC Y 14 -24.106 -21.174 9.993 1.00 30.00 C ATOM 568 N1 DC Y 14 -22.689 -21.345 10.351 1.00 30.00 N ATOM 569 C2 DC Y 14 -22.340 -21.594 11.682 1.00 30.00 C ATOM 570 O2 DC Y 14 -23.234 -21.701 12.534 1.00 30.00 O ATOM 571 N3 DC Y 14 -21.031 -21.718 11.999 1.00 30.00 N ATOM 572 C4 DC Y 14 -20.098 -21.612 11.044 1.00 30.00 C ATOM 573 N4 DC Y 14 -18.814 -21.759 11.397 1.00 30.00 N ATOM 574 C5 DC Y 14 -20.440 -21.344 9.687 1.00 30.00 C ATOM 575 C6 DC Y 14 -21.733 -21.210 9.391 1.00 30.00 C ATOM 576 P DG Y 15 -27.092 -18.797 8.312 1.00 30.00 P ATOM 577 OP1 DG Y 15 -27.900 -19.356 7.205 1.00 30.00 O ATOM 578 OP2 DG Y 15 -25.983 -17.865 8.004 1.00 30.00 O ATOM 579 O5' DG Y 15 -28.067 -18.118 9.377 1.00 30.00 O ATOM 580 C5' DG Y 15 -28.904 -18.957 10.175 1.00 30.00 C ATOM 581 C4' DG Y 15 -28.919 -18.511 11.627 1.00 30.00 C ATOM 582 O4' DG Y 15 -28.019 -19.336 12.424 1.00 30.00 O ATOM 583 C3' DG Y 15 -28.448 -17.092 11.874 1.00 30.00 C ATOM 584 O3' DG Y 15 -29.503 -16.170 11.637 1.00 30.00 O ATOM 585 C2' DG Y 15 -28.080 -17.181 13.347 1.00 30.00 C ATOM 586 C1' DG Y 15 -27.332 -18.508 13.358 1.00 30.00 C ATOM 587 N9 DG Y 15 -25.949 -18.386 12.911 1.00 30.00 N ATOM 588 C8 DG Y 15 -25.465 -18.739 11.681 1.00 30.00 C ATOM 589 N7 DG Y 15 -24.195 -18.519 11.537 1.00 30.00 N ATOM 590 C5 DG Y 15 -23.800 -17.985 12.747 1.00 30.00 C ATOM 591 C6 DG Y 15 -22.524 -17.561 13.162 1.00 30.00 C ATOM 592 O6 DG Y 15 -21.479 -17.579 12.512 1.00 30.00 O ATOM 593 N1 DG Y 15 -22.534 -17.069 14.464 1.00 30.00 N ATOM 594 C2 DG Y 15 -23.655 -17.005 15.264 1.00 30.00 C ATOM 595 N2 DG Y 15 -23.476 -16.506 16.495 1.00 30.00 N ATOM 596 N3 DG Y 15 -24.869 -17.409 14.884 1.00 30.00 N ATOM 597 C4 DG Y 15 -24.864 -17.885 13.612 1.00 30.00 C ATOM 598 P DA Y 16 -29.206 -14.590 11.569 1.00 30.00 P ATOM 599 OP1 DA Y 16 -30.416 -13.966 10.989 1.00 30.00 O ATOM 600 OP2 DA Y 16 -27.889 -14.375 10.923 1.00 30.00 O ATOM 601 O5' DA Y 16 -29.098 -14.167 13.109 1.00 30.00 O ATOM 602 C5' DA Y 16 -28.530 -12.922 13.492 1.00 30.00 C ATOM 603 C4' DA Y 16 -28.268 -12.919 14.988 1.00 30.00 C ATOM 604 O4' DA Y 16 -27.616 -14.148 15.368 1.00 30.00 O ATOM 605 C3' DA Y 16 -27.391 -11.781 15.496 1.00 30.00 C ATOM 606 O3' DA Y 16 -28.111 -11.042 16.457 1.00 30.00 O ATOM 607 C2' DA Y 16 -26.170 -12.462 16.129 1.00 30.00 C ATOM 608 C1' DA Y 16 -26.269 -13.902 15.665 1.00 30.00 C ATOM 609 N9 DA Y 16 -25.473 -14.224 14.488 1.00 30.00 N ATOM 610 C8 DA Y 16 -25.916 -14.815 13.343 1.00 30.00 C ATOM 611 N7 DA Y 16 -24.987 -15.017 12.451 1.00 30.00 N ATOM 612 C5 DA Y 16 -23.847 -14.532 13.053 1.00 30.00 C ATOM 613 C6 DA Y 16 -22.521 -14.458 12.615 1.00 30.00 C ATOM 614 N6 DA Y 16 -22.125 -14.911 11.421 1.00 30.00 N ATOM 615 N1 DA Y 16 -21.614 -13.918 13.457 1.00 30.00 N ATOM 616 C2 DA Y 16 -22.027 -13.484 14.658 1.00 30.00 C ATOM 617 N3 DA Y 16 -23.255 -13.493 15.175 1.00 30.00 N ATOM 618 C4 DA Y 16 -24.125 -14.040 14.314 1.00 30.00 C ATOM 619 P DC Y 17 -27.805 -9.482 16.652 1.00 30.00 P ATOM 620 OP1 DC Y 17 -28.655 -8.987 17.757 1.00 30.00 O ATOM 621 OP2 DC Y 17 -27.880 -8.841 15.320 1.00 30.00 O ATOM 622 O5' DC Y 17 -26.280 -9.456 17.113 1.00 30.00 O ATOM 623 C5' DC Y 17 -25.925 -9.741 18.462 1.00 30.00 C ATOM 624 C4' DC Y 17 -24.433 -9.547 18.671 1.00 30.00 C ATOM 625 O4' DC Y 17 -23.708 -10.309 17.671 1.00 30.00 O ATOM 626 C3' DC Y 17 -23.947 -8.105 18.503 1.00 30.00 C ATOM 627 O3' DC Y 17 -22.738 -7.899 19.238 1.00 30.00 O ATOM 628 C2' DC Y 17 -23.664 -8.066 17.014 1.00 30.00 C ATOM 629 C1' DC Y 17 -22.985 -9.413 16.862 1.00 30.00 C ATOM 630 N1 DC Y 17 -22.948 -9.923 15.494 1.00 30.00 N ATOM 631 C2 DC Y 17 -21.719 -10.017 14.895 1.00 30.00 C ATOM 632 O2 DC Y 17 -20.734 -9.655 15.558 1.00 30.00 O ATOM 633 N3 DC Y 17 -21.635 -10.491 13.620 1.00 30.00 N ATOM 634 C4 DC Y 17 -22.754 -10.857 12.975 1.00 30.00 C ATOM 635 N4 DC Y 17 -22.630 -11.326 11.725 1.00 30.00 N ATOM 636 C5 DC Y 17 -24.042 -10.767 13.591 1.00 30.00 C ATOM 637 C6 DC Y 17 -24.091 -10.293 14.842 1.00 30.00 C TER END """ def run(prefix, target, pdb_strs, eps=1.e-3): """ Exercise phenix.angle command. """ cntr = 0 for pdb_str in pdb_strs: of = open("%s.pdb"%prefix, "w") print(pdb_str, file=of) of.close() cmd1='phenix.angle %s.pdb "chain X" "chain Y" '%(prefix) cmd2='phenix.angle %s.pdb "chain Y" "chain X" '%(prefix) for cmd in [cmd1,cmd2]: print(cmd) r = float(easy_run.go(cmd).stdout_lines[2].split()[2]) assert approx_equal(r, target, eps) cntr += 1 assert cntr == len(pdb_strs)*2, cntr if (__name__ == "__main__"): t0 = time.time() run(prefix="tst_angle_exercise_1", target=90., pdb_strs=[pdb_str_1, pdb_str_2, pdb_str_3]) run(prefix="tst_angle_exercise_2", target=0., pdb_strs=[pdb_str_4, pdb_str_5, pdb_str_6, pdb_str_7]) run(prefix="tst_angle_exercise_3", target=45., pdb_strs=[pdb_str_8, pdb_str_9]) run(prefix="tst_angle_exercise_4", target=8.98, pdb_strs=[pdb_str_10], eps=0.1) print("Time: %6.4f"%(time.time()-t0)) print("OK")