REMARK Name = BDB061501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.539 4.703 1.407 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -4.220 3.234 1.044 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.203 2.880 0.450 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.235 2.361 1.383 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.968 2.679 2.016 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.284 0.991 0.877 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.667 1.034 -0.623 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.159 2.048 -1.138 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.490 -0.049 -1.426 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.687 0.157 -2.404 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -5.106 -1.441 -1.148 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -4.220 -1.893 -2.332 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.313 -1.329 -3.433 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.377 -2.955 -2.252 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.908 -3.110 -3.143 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.749 -3.700 -1.140 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -1.736 -4.669 -1.804 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -1.631 -4.765 -3.029 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.991 -5.490 -0.998 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -0.711 -6.285 -1.576 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.250 -4.995 -0.354 0.00 0.00 +0.159 C ATOM 22 C LIG 1 1.291 -6.146 -0.415 0.00 0.00 +0.237 C ATOM 23 O LIG 1 0.889 -7.306 -0.578 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 2.625 -5.894 -0.207 0.00 0.00 -0.288 N ATOM 25 C LIG 1 3.380 -4.622 -0.322 0.00 0.00 +0.162 C ATOM 26 C LIG 1 4.795 -5.022 0.117 0.00 0.00 +0.033 C ATOM 27 C LIG 1 4.625 -6.340 0.864 0.00 0.00 +0.021 C ATOM 28 C LIG 1 3.274 -4.022 -1.750 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.339 -4.307 -2.508 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.068 -2.983 -2.153 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.669 -2.618 -3.018 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.543 -3.002 -2.260 0.00 0.00 +0.159 C ATOM 33 C LIG 1 5.951 -1.590 -2.743 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.481 -1.406 -3.841 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.618 -0.480 -2.010 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.860 0.322 -2.589 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.913 -0.182 -0.586 0.00 0.00 +0.169 C ATOM 38 C LIG 1 7.355 0.360 -0.545 0.00 0.00 +0.234 C ATOM 39 O LIG 1 8.275 -0.235 -1.117 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 7.664 1.497 0.134 0.00 0.00 -0.302 N ATOM 41 H LIG 1 8.598 1.787 -0.138 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 6.763 2.583 0.562 0.00 0.00 +0.159 C ATOM 43 C LIG 1 6.351 3.429 -0.664 0.00 0.00 +0.234 C ATOM 44 O LIG 1 6.902 3.303 -1.764 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 5.383 4.377 -0.562 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.204 4.832 -1.448 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.426 4.614 0.511 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.003 4.310 0.040 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.410 3.299 0.427 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.390 5.146 -0.850 0.00 0.00 -0.305 N ATOM 51 H LIG 1 1.408 4.907 -0.984 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 2.769 6.502 -1.209 0.00 0.00 +0.200 C ATOM 53 C LIG 1 2.245 7.501 -0.174 0.00 0.00 +0.231 C ATOM 54 O LIG 1 2.719 7.517 0.965 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 1.217 8.342 -0.473 0.00 0.00 -0.302 N ATOM 56 H LIG 1 0.952 8.933 0.308 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 0.453 8.535 -1.711 0.00 0.00 +0.168 C ATOM 58 C LIG 1 -0.959 7.924 -1.625 0.00 0.00 +0.101 C ATOM 59 S LIG 1 -0.918 6.088 -1.616 0.00 0.00 -0.149 S ATOM 60 C LIG 1 -2.520 5.776 -0.772 0.00 0.00 +0.164 C ATOM 61 C LIG 1 -2.465 6.095 0.720 0.00 0.00 +0.223 C ATOM 62 O LIG 1 -1.670 6.907 1.207 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 3.514 -7.002 0.082 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.349 5.537 1.587 0.00 0.00 -0.303 N ATOM 65 H LIG 1 -3.184 5.870 2.528 0.00 0.00 +0.149 HD ENDROOT BRANCH 57 66 ATOM 66 C LIG 1 0.299 10.049 -1.941 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.435 10.892 -1.059 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.068 10.428 -3.204 0.00 0.00 -0.328 N ATOM 69 H LIG 1 0.040 9.825 -4.007 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.112 11.428 -3.377 0.00 0.00 +0.145 HD ENDBRANCH 57 66 BRANCH 6 71 ATOM 71 C LIG 1 -6.153 0.096 1.784 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 -7.665 0.383 1.993 0.00 0.00 -0.015 C ATOM 73 C LIG 1 -8.408 0.971 0.798 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -7.933 1.231 3.242 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 6 71 BRANCH 11 75 ATOM 75 C LIG 1 -6.391 -2.285 -1.040 0.00 0.00 +0.033 C BRANCH 75 76 ATOM 76 C LIG 1 -7.171 -2.453 -2.360 0.00 0.00 +0.023 C BRANCH 76 77 ATOM 77 C LIG 1 -8.572 -3.023 -2.160 0.00 0.00 +0.115 C BRANCH 77 78 ATOM 78 N LIG 1 -8.527 -4.328 -1.510 0.00 0.00 -0.356 N ATOM 79 H LIG 1 -7.710 -4.874 -1.784 0.00 0.00 +0.162 HD BRANCH 78 80 ATOM 80 C LIG 1 -9.619 -5.102 -1.312 0.00 0.00 +0.188 C ATOM 81 N LIG 1 -9.568 -6.380 -1.146 0.00 0.00 -0.269 NA ATOM 82 H LIG 1 -8.586 -6.664 -1.163 0.00 0.00 +0.190 HD BRANCH 80 83 ATOM 83 N LIG 1 -10.818 -4.496 -1.298 0.00 0.00 -0.370 N ATOM 84 H LIG 1 -10.851 -3.630 -0.783 0.00 0.00 +0.159 HD ATOM 85 H LIG 1 -11.518 -5.161 -0.977 0.00 0.00 +0.159 HD ENDBRANCH 80 83 ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 11 75 BRANCH 42 86 ATOM 86 C LIG 1 7.458 3.426 1.649 0.00 0.00 +0.033 C BRANCH 86 87 ATOM 87 C LIG 1 8.630 4.281 1.139 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 C LIG 1 9.382 4.945 2.291 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 N LIG 1 10.390 5.857 1.771 0.00 0.00 -0.356 N ATOM 90 H LIG 1 10.685 5.666 0.816 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 C LIG 1 11.320 6.475 2.532 0.00 0.00 +0.188 C ATOM 92 N LIG 1 12.434 6.931 2.087 0.00 0.00 -0.269 NA ATOM 93 H LIG 1 12.498 6.750 1.082 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 N LIG 1 11.016 6.636 3.833 0.00 0.00 -0.370 N ATOM 95 H LIG 1 11.740 7.198 4.267 0.00 0.00 +0.159 HD ATOM 96 H LIG 1 10.116 7.080 3.959 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 42 86 BRANCH 37 97 ATOM 97 C LIG 1 5.804 -1.321 0.414 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 5.792 -0.804 1.826 0.00 0.00 +0.307 C ATOM 99 O LIG 1 5.074 0.071 2.265 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 6.633 -1.494 2.620 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 6.540 -1.096 3.513 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 37 97 BRANCH 32 102 ATOM 102 C LIG 1 5.976 -4.099 -3.260 0.00 0.00 +0.032 C BRANCH 102 103 ATOM 103 C LIG 1 7.470 -4.440 -3.174 0.00 0.00 +0.003 C BRANCH 103 104 ATOM 104 C LIG 1 7.803 -5.609 -4.109 0.00 0.00 +0.015 C BRANCH 104 105 ATOM 105 C LIG 1 9.282 -6.011 -4.106 0.00 0.00 +0.077 C BRANCH 105 106 ATOM 106 N LIG 1 9.710 -6.579 -2.833 0.00 0.00 -0.330 NA ATOM 107 H LIG 1 9.638 -5.883 -2.095 0.00 0.00 +0.118 HD ATOM 108 H LIG 1 9.096 -7.349 -2.573 0.00 0.00 +0.118 HD ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 32 102 BRANCH 21 109 ATOM 109 C LIG 1 0.007 -4.526 1.086 0.00 0.00 +0.033 C BRANCH 109 110 ATOM 110 C LIG 1 -0.534 -5.584 2.065 0.00 0.00 +0.023 C BRANCH 110 111 ATOM 111 C LIG 1 0.559 -6.420 2.749 0.00 0.00 +0.115 C BRANCH 111 112 ATOM 112 N LIG 1 0.003 -7.044 3.941 0.00 0.00 -0.356 N ATOM 113 H LIG 1 -0.621 -7.814 3.709 0.00 0.00 +0.162 HD BRANCH 112 114 ATOM 114 C LIG 1 0.738 -7.398 5.016 0.00 0.00 +0.188 C ATOM 115 N LIG 1 0.487 -8.491 5.636 0.00 0.00 -0.269 NA ATOM 116 H LIG 1 1.132 -8.603 6.422 0.00 0.00 +0.190 HD BRANCH 114 117 ATOM 117 N LIG 1 1.691 -6.531 5.389 0.00 0.00 -0.370 N ATOM 118 H LIG 1 1.388 -5.567 5.312 0.00 0.00 +0.159 HD ATOM 119 H LIG 1 2.087 -6.710 6.300 0.00 0.00 +0.159 HD ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 21 109 BRANCH 1 120 ATOM 120 C LIG 1 -5.617 5.266 0.453 0.00 0.00 +0.070 C BRANCH 120 122 ATOM 121 C LIG 1 -6.736 6.974 1.992 0.00 0.00 +0.123 A ATOM 122 C LIG 1 -6.077 6.675 0.786 0.00 0.00 -0.004 A ATOM 123 C LIG 1 -5.852 7.705 -0.148 0.00 0.00 +0.007 A ATOM 124 C LIG 1 -6.233 9.019 0.132 0.00 0.00 +0.000 A ATOM 125 C LIG 1 -6.850 9.315 1.341 0.00 0.00 +0.004 A ATOM 126 C LIG 1 -7.111 8.297 2.265 0.00 0.00 +0.046 A BRANCH 121 128 ATOM 127 C LIG 1 -7.678 6.170 4.033 0.00 0.00 +0.277 C ATOM 128 O LIG 1 -6.982 5.909 2.819 0.00 0.00 -0.495 OA ENDBRANCH 121 128 ENDBRANCH 120 122 ENDBRANCH 1 120 BRANCH 16 129 ATOM 129 C LIG 1 -3.707 -4.492 -0.230 0.00 0.00 +0.067 C BRANCH 129 130 ATOM 130 C LIG 1 -4.572 -5.595 -0.814 0.00 0.00 -0.045 A ATOM 131 C LIG 1 -5.156 -6.513 0.077 0.00 0.00 +0.004 A ATOM 132 C LIG 1 -5.954 -7.566 -0.387 0.00 0.00 +0.000 A ATOM 133 C LIG 1 -6.189 -7.707 -1.751 0.00 0.00 +0.000 A ATOM 134 C LIG 1 -5.652 -6.787 -2.647 0.00 0.00 +0.000 A ATOM 135 C LIG 1 -4.851 -5.741 -2.180 0.00 0.00 +0.004 A ENDBRANCH 129 130 ENDBRANCH 16 129 TORSDOF 34