REMARK Name = BDB060478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.399 4.809 2.356 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 2 ATOM 2 S UNK A 0 -1.450 6.160 2.284 0.00 0.00 +0.061 S ATOM 3 O UNK A 0 -1.196 6.989 3.443 0.00 0.00 -0.153 OA ATOM 4 O UNK A 0 -1.413 6.715 0.947 0.00 0.00 -0.153 OA BRANCH 2 5 ATOM 5 C UNK A 0 -3.067 5.436 2.520 0.00 0.00 +0.106 A ATOM 6 C UNK A 0 -3.512 5.145 3.817 0.00 0.00 +0.037 A ATOM 7 C UNK A 0 -4.763 4.549 4.025 0.00 0.00 -0.016 A ATOM 8 C UNK A 0 -5.605 4.307 2.917 0.00 0.00 -0.018 A ATOM 9 C UNK A 0 -6.860 3.716 3.126 0.00 0.00 +0.008 A ATOM 10 C UNK A 0 -7.279 3.369 4.414 0.00 0.00 +0.001 A ATOM 11 C UNK A 0 -6.448 3.605 5.505 0.00 0.00 +0.001 A ATOM 12 C UNK A 0 -5.170 4.667 1.631 0.00 0.00 +0.010 A ATOM 13 C UNK A 0 -5.198 4.196 5.316 0.00 0.00 +0.008 A ATOM 14 C UNK A 0 -3.903 5.224 1.427 0.00 0.00 +0.029 A ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C UNK A 0 -0.453 4.019 3.617 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C UNK A 0 0.883 3.383 4.078 0.00 0.00 +0.093 C BRANCH 16 18 ATOM 17 C UNK A 0 0.886 1.097 2.938 0.00 0.00 +0.234 C ATOM 18 N UNK A 0 1.371 2.349 3.173 0.00 0.00 -0.309 N ATOM 19 H UNK A 0 2.104 2.604 2.517 0.00 0.00 +0.149 HD ATOM 20 O UNK A 0 1.411 0.464 2.026 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C UNK A 0 -0.316 0.551 3.751 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C UNK A 0 -1.339 -0.864 1.960 0.00 0.00 +0.229 C ATOM 23 N UNK A 0 -1.391 0.222 2.814 0.00 0.00 -0.303 N ATOM 24 H UNK A 0 -2.287 0.686 2.908 0.00 0.00 +0.149 HD ATOM 25 O UNK A 0 -0.451 -1.705 1.996 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C UNK A 0 -2.427 -0.896 0.905 0.00 0.00 +0.204 C BRANCH 26 27 ATOM 27 N UNK A 0 -3.830 -1.179 1.328 0.00 0.00 -0.171 NA BRANCH 27 28 ATOM 28 S UNK A 0 -4.061 -2.341 2.554 0.00 0.00 +0.029 S ATOM 29 O UNK A 0 -5.487 -2.466 2.766 0.00 0.00 -0.158 OA ATOM 30 O UNK A 0 -3.195 -1.994 3.666 0.00 0.00 -0.158 OA ATOM 31 C UNK A 0 -3.455 -3.851 1.817 0.00 0.00 +0.215 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C UNK A 0 -4.765 -1.349 0.142 0.00 0.00 +0.132 C BRANCH 32 33 ATOM 33 C UNK A 0 -4.693 -0.188 -0.879 0.00 0.00 +0.093 C BRANCH 33 35 ATOM 34 C UNK A 0 -4.870 -1.357 -3.043 0.00 0.00 +0.236 C ATOM 35 N UNK A 0 -5.417 -0.480 -2.122 0.00 0.00 -0.309 N ATOM 36 H UNK A 0 -5.910 0.305 -2.555 0.00 0.00 +0.149 HD ATOM 37 O UNK A 0 -3.932 -2.107 -2.772 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 0 -5.504 -1.297 -4.448 0.00 0.00 +0.187 C BRANCH 38 41 ATOM 39 C UNK A 0 -6.968 -2.828 -6.559 0.00 0.00 +0.109 C ATOM 40 C UNK A 0 -5.593 -3.219 -6.098 0.00 0.00 +0.211 C ATOM 41 N UNK A 0 -4.933 -2.381 -5.249 0.00 0.00 -0.302 N ATOM 42 H UNK A 0 -4.056 -2.770 -4.908 0.00 0.00 +0.150 HD ATOM 43 O UNK A 0 -5.054 -4.259 -6.468 0.00 0.00 -0.276 OA ENDBRANCH 38 41 BRANCH 38 44 ATOM 44 C UNK A 0 -5.294 0.090 -5.097 0.00 0.00 +0.141 C ATOM 45 C UNK A 0 -3.845 0.569 -5.091 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 O UNK A 0 -6.118 1.051 -4.421 0.00 0.00 -0.390 OA ATOM 47 H UNK A 0 -5.839 1.943 -4.711 0.00 0.00 +0.210 HD ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 48 ATOM 48 C UNK A 0 -5.184 1.136 -0.258 0.00 0.00 +0.060 C BRANCH 48 49 ATOM 49 C UNK A 0 -4.689 2.311 -1.050 0.00 0.00 -0.021 A ATOM 50 C UNK A 0 -5.445 3.254 -1.814 0.00 0.00 +0.003 A ATOM 51 C UNK A 0 -4.535 4.128 -2.416 0.00 0.00 +0.047 A ATOM 52 C UNK A 0 -4.931 5.191 -3.234 0.00 0.00 +0.026 A ATOM 53 C UNK A 0 -6.300 5.370 -3.449 0.00 0.00 +0.002 A ATOM 54 C UNK A 0 -7.234 4.511 -2.873 0.00 0.00 +0.001 A ATOM 55 N UNK A 0 -3.277 3.722 -2.042 0.00 0.00 -0.360 N ATOM 56 H UNK A 0 -2.405 4.130 -2.355 0.00 0.00 +0.165 HD ATOM 57 C UNK A 0 -6.822 3.451 -2.058 0.00 0.00 +0.010 A ATOM 58 C UNK A 0 -3.361 2.659 -1.190 0.00 0.00 +0.087 A ENDBRANCH 48 49 ENDBRANCH 33 48 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 59 ATOM 59 C UNK A 0 0.107 -0.569 4.709 0.00 0.00 +0.043 C BRANCH 59 60 ATOM 60 C UNK A 0 -0.941 -0.799 5.791 0.00 0.00 +0.123 C BRANCH 60 61 ATOM 61 C UNK A 0 -0.929 -2.229 6.263 0.00 0.00 +0.305 C ATOM 62 O UNK A 0 -0.213 -2.640 7.163 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O UNK A 0 -1.804 -3.019 5.610 0.00 0.00 -0.481 OA ATOM 64 H UNK A 0 -2.307 -2.544 4.900 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 21 59 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 65 ATOM 65 C UNK A 0 1.991 4.423 4.348 0.00 0.00 +0.058 C BRANCH 65 66 ATOM 66 C UNK A 0 1.704 5.287 5.551 0.00 0.00 -0.045 A ATOM 67 C UNK A 0 1.391 6.644 5.395 0.00 0.00 +0.007 A ATOM 68 C UNK A 0 1.067 7.427 6.504 0.00 0.00 +0.045 A ATOM 69 C UNK A 0 1.069 6.860 7.773 0.00 0.00 +0.117 A ATOM 70 C UNK A 0 1.399 5.521 7.950 0.00 0.00 +0.045 A ATOM 71 C UNK A 0 1.721 4.738 6.843 0.00 0.00 +0.007 A BRANCH 69 72 ATOM 72 O UNK A 0 0.741 7.583 8.881 0.00 0.00 -0.507 OA ATOM 73 H UNK A 0 0.600 8.505 8.610 0.00 0.00 +0.292 HD ENDBRANCH 69 72 ENDBRANCH 65 66 ENDBRANCH 16 65 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 74 ATOM 74 C UNK A 0 -0.261 4.029 1.089 0.00 0.00 +0.205 C BRANCH 74 75 ATOM 75 C UNK A 0 1.091 4.391 0.469 0.00 0.00 +0.229 C ATOM 76 N UNK A 0 1.998 3.360 0.362 0.00 0.00 -0.303 N ATOM 77 H UNK A 0 1.648 2.389 0.356 0.00 0.00 +0.149 HD ATOM 78 O UNK A 0 1.389 5.538 0.137 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C UNK A 0 3.357 3.584 -0.122 0.00 0.00 +0.156 C ATOM 80 C UNK A 0 4.338 3.665 1.040 0.00 0.00 +0.038 C BRANCH 79 81 ATOM 81 C UNK A 0 3.765 2.441 -1.069 0.00 0.00 +0.233 C ATOM 82 N UNK A 0 4.244 2.860 -2.303 0.00 0.00 -0.310 N ATOM 83 H UNK A 0 4.110 3.836 -2.519 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 3.664 1.261 -0.748 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C UNK A 0 4.335 1.961 -3.459 0.00 0.00 +0.089 C BRANCH 85 86 ATOM 86 C UNK A 0 5.034 0.621 -3.167 0.00 0.00 +0.023 C BRANCH 86 87 ATOM 87 C UNK A 0 5.618 -0.054 -4.417 0.00 0.00 +0.003 C BRANCH 87 88 ATOM 88 C UNK A 0 5.833 -1.552 -4.165 0.00 0.00 +0.015 C BRANCH 88 89 ATOM 89 C UNK A 0 6.490 -2.239 -5.359 0.00 0.00 +0.077 C BRANCH 89 90 ATOM 90 N UNK A 0 6.567 -3.678 -5.122 0.00 0.00 -0.330 NA ATOM 91 H UNK A 0 7.061 -4.113 -5.901 0.00 0.00 +0.118 HD ATOM 92 H UNK A 0 5.626 -4.072 -5.141 0.00 0.00 +0.118 HD ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 BRANCH 85 93 ATOM 93 C UNK A 0 2.964 1.779 -4.182 0.00 0.00 +0.131 C BRANCH 93 94 ATOM 94 N UNK A 0 1.772 1.823 -3.250 0.00 0.00 -0.171 NA BRANCH 94 95 ATOM 95 S UNK A 0 0.502 2.825 -3.799 0.00 0.00 +0.033 S ATOM 96 O UNK A 0 -0.616 2.728 -2.889 0.00 0.00 -0.158 OA ATOM 97 O UNK A 0 0.325 2.538 -5.206 0.00 0.00 -0.158 OA BRANCH 95 98 ATOM 98 C UNK A 0 1.202 4.470 -3.605 0.00 0.00 +0.188 C BRANCH 98 99 ATOM 99 C UNK A 0 0.548 5.524 -4.506 0.00 0.00 +0.005 C ATOM 100 C UNK A 0 -0.928 5.752 -4.184 0.00 0.00 +0.009 C ATOM 101 C UNK A 0 1.312 6.847 -4.380 0.00 0.00 +0.009 C ENDBRANCH 98 99 ENDBRANCH 95 98 ENDBRANCH 94 95 BRANCH 94 102 ATOM 102 C UNK A 0 1.329 0.439 -2.841 0.00 0.00 +0.204 C BRANCH 102 103 ATOM 103 C UNK A 0 0.919 0.272 -1.373 0.00 0.00 +0.229 C ATOM 104 N LEU A 1 1.037 -0.972 -0.797 0.00 0.00 -0.303 N ATOM 105 H LEU A 1 0.798 -0.992 0.199 0.00 0.00 +0.149 HD ATOM 106 O UNK A 0 0.451 1.197 -0.700 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 CA LEU A 1 1.651 -2.201 -1.334 0.00 0.00 +0.159 C BRANCH 107 108 ATOM 108 C LEU A 1 0.914 -3.475 -0.852 0.00 0.00 +0.234 C ATOM 109 N UNK A 2 1.401 -4.664 -1.347 0.00 0.00 -0.307 N ATOM 110 H UNK A 2 2.205 -4.650 -1.972 0.00 0.00 +0.149 HD ATOM 111 O LEU A 1 -0.074 -3.439 -0.125 0.00 0.00 -0.274 OA BRANCH 109 112 ATOM 112 C UNK A 2 0.956 -5.982 -0.866 0.00 0.00 +0.114 C BRANCH 112 113 ATOM 113 C UNK A 2 -0.555 -6.219 -1.113 0.00 0.00 +0.179 C BRANCH 113 114 ATOM 114 O UNK A 2 -1.363 -5.668 -0.072 0.00 0.00 -0.393 OA ATOM 115 H UNK A 2 -1.013 -4.760 0.083 0.00 0.00 +0.209 HD ENDBRANCH 113 114 ENDBRANCH 112 113 BRANCH 112 116 ATOM 116 C UNK A 2 1.735 -7.125 -1.552 0.00 0.00 +0.134 C BRANCH 116 117 ATOM 117 N UNK A 2 3.239 -7.062 -1.275 0.00 0.00 -0.171 NA BRANCH 117 118 ATOM 118 S UNK A 2 4.091 -6.551 -2.668 0.00 0.00 +0.029 S ATOM 119 O UNK A 2 4.154 -7.677 -3.574 0.00 0.00 -0.158 OA ATOM 120 O UNK A 2 3.475 -5.303 -3.079 0.00 0.00 -0.158 OA ATOM 121 C UNK A 2 5.739 -6.159 -2.120 0.00 0.00 +0.215 C ENDBRANCH 117 118 BRANCH 117 122 ATOM 122 C UNK A 2 3.664 -8.390 -0.708 0.00 0.00 +0.204 C BRANCH 122 123 ATOM 123 C UNK A 2 5.052 -8.524 -0.121 0.00 0.00 +0.229 C ATOM 124 N UNK A 2 5.480 -7.448 0.631 0.00 0.00 -0.303 N ATOM 125 H UNK A 2 4.753 -6.811 0.948 0.00 0.00 +0.149 HD ATOM 126 O UNK A 2 5.720 -9.541 -0.279 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 C UNK A 2 6.678 -7.531 1.476 0.00 0.00 +0.156 C ATOM 128 C UNK A 2 7.961 -7.895 0.726 0.00 0.00 +0.038 C BRANCH 127 129 ATOM 129 C UNK A 2 6.817 -6.185 2.205 0.00 0.00 +0.231 C ATOM 130 O UNK A 2 6.248 -5.944 3.269 0.00 0.00 -0.274 OA ATOM 131 N UNK A 2 7.486 -5.184 1.557 0.00 0.00 -0.328 N ATOM 132 H UNK A 2 7.737 -5.234 0.579 0.00 0.00 +0.145 HD ATOM 133 H UNK A 2 7.505 -4.281 2.011 0.00 0.00 +0.145 HD ENDBRANCH 127 129 ENDBRANCH 124 127 ENDBRANCH 122 123 ENDBRANCH 117 122 ENDBRANCH 116 117 ENDBRANCH 112 116 ENDBRANCH 109 112 ENDBRANCH 107 108 BRANCH 107 134 ATOM 134 CB LEU A 1 3.170 -2.235 -1.082 0.00 0.00 +0.034 C BRANCH 134 135 ATOM 135 CG LEU A 1 3.703 -2.798 0.254 0.00 0.00 -0.015 C ATOM 136 CD2 LEU A 1 5.230 -2.633 0.287 0.00 0.00 +0.007 C ATOM 137 CD1 LEU A 1 3.112 -2.125 1.488 0.00 0.00 +0.007 C ENDBRANCH 134 135 ENDBRANCH 107 134 ENDBRANCH 104 107 ENDBRANCH 102 103 ENDBRANCH 94 102 ENDBRANCH 93 94 ENDBRANCH 85 93 ENDBRANCH 82 85 ENDBRANCH 79 81 ENDBRANCH 76 79 ENDBRANCH 74 75 ENDBRANCH 1 74 TORSDOF 57