REMARK Name = BDB062991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.346 -0.232 1.464 0.00 0.00 +0.231 C ATOM 2 N LIG 1 1.244 0.431 0.264 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.629 1.238 0.242 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.224 -1.059 1.708 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.191 0.035 2.431 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 -1.762 -0.979 1.330 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -0.778 -1.037 2.299 0.00 0.00 -0.305 N ATOM 8 H LIG 1 -0.499 -1.940 2.665 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.955 0.021 0.644 0.00 0.00 -0.274 OA BRANCH 6 12 ATOM 10 C LIG 1 -4.922 -1.440 0.448 0.00 0.00 +0.237 C ATOM 11 N LIG 1 -3.739 -2.136 0.297 0.00 0.00 -0.288 N ATOM 12 C LIG 1 -2.613 -2.265 1.221 0.00 0.00 +0.162 C ATOM 13 C LIG 1 -1.781 -3.414 0.635 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -2.034 -3.281 -0.861 0.00 0.00 +0.021 C ATOM 15 C LIG 1 -3.498 -2.887 -0.925 0.00 0.00 +0.109 C ATOM 16 O LIG 1 -5.756 -1.447 -0.467 0.00 0.00 -0.274 OA BRANCH 10 17 ATOM 17 C LIG 1 -5.172 -0.611 1.745 0.00 0.00 +0.162 C BRANCH 17 19 ATOM 18 C LIG 1 -7.446 0.330 1.253 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.082 0.499 1.395 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -5.669 1.199 0.789 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -8.063 -0.671 1.620 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -8.200 1.542 0.635 0.00 0.00 +0.161 C BRANCH 22 24 ATOM 23 C LIG 1 -10.401 1.500 -0.572 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -9.567 1.074 0.432 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -9.786 0.202 0.916 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -10.145 2.445 -1.312 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -11.661 0.628 -0.733 0.00 0.00 +0.159 C BRANCH 27 29 ATOM 28 C LIG 1 -13.601 2.118 -0.382 0.00 0.00 +0.236 C ATOM 29 N LIG 1 -12.755 1.447 -1.241 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -12.726 1.714 -2.217 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -13.493 2.047 0.841 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 CA LIG 1 -14.676 2.984 -1.069 0.00 0.00 +0.184 C BRANCH 32 35 ATOM 33 C LIG 1 -17.675 3.018 1.272 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -16.833 2.592 0.097 0.00 0.00 +0.211 C ATOM 35 N LIG 1 -15.697 3.347 -0.077 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -15.344 3.808 0.755 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -17.143 1.641 -0.616 0.00 0.00 -0.276 OA ENDBRANCH 32 35 BRANCH 32 38 ATOM 38 C LIG 1 -14.017 4.240 -1.659 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O LIG 1 -14.897 4.858 -2.600 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -14.470 5.674 -2.905 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 41 ATOM 41 C LIG 1 -11.323 -0.536 -1.684 0.00 0.00 +0.033 C BRANCH 41 42 ATOM 42 C LIG 1 -12.524 -1.400 -2.093 0.00 0.00 +0.023 C BRANCH 42 43 ATOM 43 C LIG 1 -13.174 -2.140 -0.917 0.00 0.00 +0.115 C BRANCH 43 44 ATOM 44 N LIG 1 -14.528 -2.561 -1.244 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -14.553 -3.311 -1.931 0.00 0.00 +0.162 HD BRANCH 44 46 ATOM 46 C LIG 1 -15.522 -1.684 -1.514 0.00 0.00 +0.188 C ATOM 47 N LIG 1 -16.354 -1.921 -2.461 0.00 0.00 -0.269 NA ATOM 48 H LIG 1 -16.989 -1.120 -2.531 0.00 0.00 +0.190 HD BRANCH 46 49 ATOM 49 N LIG 1 -15.523 -0.555 -0.790 0.00 0.00 -0.370 N ATOM 50 H LIG 1 -15.266 -0.678 0.181 0.00 0.00 +0.159 HD ATOM 51 H LIG 1 -16.343 0.052 -0.872 0.00 0.00 +0.159 HD ENDBRANCH 46 49 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 27 41 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 52 ATOM 52 C LIG 1 -8.092 2.789 1.544 0.00 0.00 +0.012 C ATOM 53 C LIG 1 -8.611 4.055 0.862 0.00 0.00 +0.009 C ATOM 54 C LIG 1 -8.790 2.605 2.897 0.00 0.00 +0.009 C ENDBRANCH 22 52 ENDBRANCH 18 22 ENDBRANCH 17 19 BRANCH 17 55 ATOM 55 C LIG 1 -5.601 -1.371 3.037 0.00 0.00 +0.012 C ATOM 56 C LIG 1 -5.878 -2.863 2.843 0.00 0.00 +0.009 C ATOM 57 C LIG 1 -4.603 -1.148 4.181 0.00 0.00 +0.009 C ENDBRANCH 17 55 ENDBRANCH 10 17 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 58 ATOM 58 C LIG 1 2.349 0.444 -0.694 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 3.251 1.621 -0.272 0.00 0.00 +0.234 C ATOM 60 N LIG 1 4.607 1.526 -0.365 0.00 0.00 -0.302 N ATOM 61 H LIG 1 5.053 2.348 0.038 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 2.759 2.692 0.105 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 5.420 0.292 -0.278 0.00 0.00 +0.163 C BRANCH 63 64 ATOM 64 C LIG 1 6.695 0.715 0.510 0.00 0.00 +0.234 C ATOM 65 N LIG 1 7.832 -0.033 0.352 0.00 0.00 -0.303 N ATOM 66 H LIG 1 7.914 -0.714 -0.399 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 6.659 1.653 1.311 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 9.041 0.200 1.129 0.00 0.00 +0.156 C ATOM 69 C LIG 1 9.751 1.486 0.715 0.00 0.00 +0.038 C BRANCH 68 70 ATOM 70 C LIG 1 9.980 -1.000 0.903 0.00 0.00 +0.234 C ATOM 71 N LIG 1 10.902 -1.208 1.902 0.00 0.00 -0.302 N ATOM 72 H LIG 1 10.970 -0.461 2.590 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 9.904 -1.704 -0.105 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 12.172 -1.956 1.783 0.00 0.00 +0.169 C BRANCH 74 75 ATOM 75 C LIG 1 13.279 -0.870 1.846 0.00 0.00 +0.234 C ATOM 76 N LIG 1 14.590 -1.285 1.753 0.00 0.00 -0.303 N ATOM 77 H LIG 1 14.788 -2.141 1.249 0.00 0.00 +0.149 HD ATOM 78 O LIG 1 12.990 0.313 2.058 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 15.653 -0.283 1.723 0.00 0.00 +0.156 C ATOM 80 C LIG 1 16.993 -0.910 2.088 0.00 0.00 +0.038 C BRANCH 79 81 ATOM 81 C LIG 1 15.720 0.355 0.314 0.00 0.00 +0.234 C ATOM 82 N LIG 1 16.482 1.495 0.246 0.00 0.00 -0.302 N ATOM 83 H LIG 1 16.868 1.908 1.095 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 15.153 -0.120 -0.670 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 16.589 2.312 -0.957 0.00 0.00 +0.169 C BRANCH 85 86 ATOM 86 C LIG 1 17.906 3.112 -0.893 0.00 0.00 +0.231 C ATOM 87 O LIG 1 18.755 2.952 -0.016 0.00 0.00 -0.274 OA ATOM 88 N LIG 1 18.146 3.982 -1.918 0.00 0.00 -0.328 N ATOM 89 H LIG 1 17.659 3.935 -2.802 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 19.057 4.428 -1.911 0.00 0.00 +0.145 HD ENDBRANCH 85 86 BRANCH 85 91 ATOM 91 C LIG 1 15.349 3.192 -1.167 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 15.129 4.164 -0.036 0.00 0.00 +0.307 C ATOM 93 O LIG 1 15.857 4.303 0.934 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 14.010 4.905 -0.203 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 13.487 4.681 -0.994 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 85 91 ENDBRANCH 82 85 ENDBRANCH 79 81 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 96 ATOM 96 C LIG 1 12.320 -2.908 0.599 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 11.536 -4.162 0.840 0.00 0.00 +0.307 C ATOM 98 O LIG 1 11.939 -5.065 1.558 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 10.342 -4.210 0.215 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 10.100 -3.355 -0.221 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 74 96 ENDBRANCH 71 74 ENDBRANCH 68 70 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 101 ATOM 101 C LIG 1 5.688 -0.275 -1.680 0.00 0.00 +0.067 C BRANCH 101 102 ATOM 102 C LIG 1 6.194 -1.700 -1.800 0.00 0.00 -0.045 A ATOM 103 C LIG 1 6.673 -2.123 -3.051 0.00 0.00 +0.004 A ATOM 104 C LIG 1 7.188 -3.408 -3.230 0.00 0.00 +0.000 A ATOM 105 C LIG 1 7.239 -4.291 -2.155 0.00 0.00 +0.000 A ATOM 106 C LIG 1 6.746 -3.897 -0.914 0.00 0.00 +0.000 A ATOM 107 C LIG 1 6.209 -2.619 -0.743 0.00 0.00 +0.004 A ENDBRANCH 101 102 ENDBRANCH 63 101 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 108 ATOM 108 C LIG 1 1.811 0.709 -2.109 0.00 0.00 +0.041 C BRANCH 108 109 ATOM 109 C LIG 1 0.900 -0.409 -2.625 0.00 0.00 +0.098 C BRANCH 109 110 ATOM 110 C LIG 1 1.677 -1.635 -3.044 0.00 0.00 +0.211 C ATOM 111 O LIG 1 2.891 -1.675 -3.166 0.00 0.00 -0.276 OA ATOM 112 N LIG 1 0.904 -2.726 -3.311 0.00 0.00 -0.329 N ATOM 113 H LIG 1 1.384 -3.520 -3.710 0.00 0.00 +0.145 HD ATOM 114 H LIG 1 -0.089 -2.643 -3.481 0.00 0.00 +0.145 HD ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 58 108 ENDBRANCH 2 58 TORSDOF 44