REMARK Name = BDB053033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 3 2.790 -2.213 -1.533 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TRP A 3 4.217 -1.636 -1.477 0.00 0.00 +0.234 C ATOM 3 N ALA A 4 4.385 -0.575 -0.617 0.00 0.00 -0.303 N ATOM 4 H ALA A 4 3.656 -0.409 0.081 0.00 0.00 +0.149 HD ATOM 5 O TRP A 3 5.098 -2.017 -2.250 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ALA A 4 5.658 0.133 -0.503 0.00 0.00 +0.156 C ATOM 7 CB ALA A 4 5.434 1.636 -0.628 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C ALA A 4 6.371 -0.211 0.820 0.00 0.00 +0.234 C ATOM 9 N GLN A 5 5.706 0.192 1.953 0.00 0.00 -0.302 N ATOM 10 H GLN A 5 4.711 0.395 1.867 0.00 0.00 +0.150 HD ATOM 11 O ALA A 4 7.469 -0.758 0.856 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA GLN A 5 6.196 -0.081 3.302 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C GLN A 5 5.052 0.106 4.321 0.00 0.00 +0.234 C ATOM 14 N LEU A 6 4.006 0.910 3.873 0.00 0.00 -0.302 N ATOM 15 H LEU A 6 4.021 1.732 4.463 0.00 0.00 +0.150 HD ATOM 16 O GLN A 5 5.085 -0.296 5.478 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA LEU A 6 2.677 0.307 4.010 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LEU A 6 2.603 -0.890 3.032 0.00 0.00 +0.234 C ATOM 19 N UNK A 7 2.243 -2.072 3.639 0.00 0.00 -0.302 N ATOM 20 H UNK A 7 1.884 -2.027 4.586 0.00 0.00 +0.150 HD ATOM 21 O LEU A 6 2.917 -0.800 1.846 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C UNK A 7 1.907 -3.286 2.892 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C UNK A 7 0.371 -3.445 3.076 0.00 0.00 +0.234 C ATOM 24 N UNK A 8 -0.147 -4.721 3.098 0.00 0.00 -0.301 N ATOM 25 H UNK A 8 0.480 -5.461 3.397 0.00 0.00 +0.150 HD ATOM 26 O UNK A 7 -0.375 -2.461 3.151 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C UNK A 8 -1.550 -4.910 3.479 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 C UNK A 8 -1.643 -4.888 5.013 0.00 0.00 +0.233 C ATOM 29 O UNK A 8 -0.679 -5.069 5.751 0.00 0.00 -0.274 OA ATOM 30 N UNK A 8 -2.890 -4.694 5.538 0.00 0.00 -0.328 N ATOM 31 H UNK A 8 -3.590 -4.183 5.012 0.00 0.00 +0.145 HD ATOM 32 H UNK A 8 -2.917 -4.569 6.545 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C UNK A 8 -2.113 -6.234 2.952 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 O UNK A 8 -2.252 -6.179 1.527 0.00 0.00 -0.393 OA ATOM 35 H UNK A 8 -2.648 -7.028 1.254 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 36 ATOM 36 C UNK A 7 2.762 -4.452 3.400 0.00 0.00 +0.032 C BRANCH 36 37 ATOM 37 C UNK A 7 4.277 -4.264 3.206 0.00 0.00 +0.004 C BRANCH 37 38 ATOM 38 C UNK A 7 4.694 -4.320 1.736 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C UNK A 7 6.209 -4.301 1.554 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 N UNK A 7 6.548 -4.519 0.167 0.00 0.00 -0.309 N ATOM 41 H UNK A 7 6.021 -4.053 -0.567 0.00 0.00 +0.149 HD ATOM 42 C UNK A 7 7.781 -5.009 -0.233 0.00 0.00 +0.285 C ATOM 43 O UNK A 7 8.654 -5.370 0.551 0.00 0.00 -0.267 OA BRANCH 42 44 ATOM 44 C UNK A 7 7.920 -5.086 -1.694 0.00 0.00 +0.259 A ATOM 45 N UNK A 7 6.891 -4.868 -2.541 0.00 0.00 -0.121 NA ATOM 46 N UNK A 7 7.489 -5.108 -3.732 0.00 0.00 -0.130 N ATOM 47 N UNK A 7 8.799 -5.438 -3.639 0.00 0.00 -0.041 NA ATOM 48 N UNK A 7 9.078 -5.427 -2.342 0.00 0.00 -0.103 NA BRANCH 46 49 ATOM 49 C UNK A 7 6.783 -5.079 -4.959 0.00 0.00 +0.088 A ATOM 50 C UNK A 7 5.428 -4.717 -4.976 0.00 0.00 +0.033 A ATOM 51 C UNK A 7 4.708 -4.726 -6.176 0.00 0.00 +0.048 A ATOM 52 C UNK A 7 5.337 -5.090 -7.368 0.00 0.00 +0.120 A ATOM 53 C UNK A 7 6.692 -5.431 -7.349 0.00 0.00 +0.048 A ATOM 54 C UNK A 7 7.420 -5.429 -6.155 0.00 0.00 +0.033 A BRANCH 52 55 ATOM 55 O UNK A 7 4.753 -5.133 -8.603 0.00 0.00 -0.495 OA ATOM 56 C UNK A 7 3.367 -4.820 -8.679 0.00 0.00 +0.277 C ENDBRANCH 52 55 ENDBRANCH 46 49 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 22 36 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 57 ATOM 57 CB LEU A 6 1.539 1.282 3.662 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 CG LEU A 6 1.320 2.384 4.721 0.00 0.00 -0.015 C ATOM 59 CD2 LEU A 6 1.992 3.699 4.316 0.00 0.00 +0.007 C ATOM 60 CD1 LEU A 6 -0.177 2.634 4.929 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 17 57 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 61 ATOM 61 CB GLN A 5 7.408 0.776 3.689 0.00 0.00 +0.041 C BRANCH 61 62 ATOM 62 CG GLN A 5 7.174 2.283 3.553 0.00 0.00 +0.098 C BRANCH 62 63 ATOM 63 CD GLN A 5 8.381 3.084 3.994 0.00 0.00 +0.211 C ATOM 64 OE1 GLN A 5 9.385 2.615 4.513 0.00 0.00 -0.276 OA ATOM 65 NE2 GLN A 5 8.263 4.428 3.792 0.00 0.00 -0.329 N ATOM 66 HE21 GLN A 5 7.479 4.853 3.316 0.00 0.00 +0.145 HD ATOM 67 HE22 GLN A 5 9.048 5.008 4.064 0.00 0.00 +0.145 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 12 61 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 69 ATOM 68 C TYR A 2 1.448 -0.356 -2.515 0.00 0.00 +0.234 C ATOM 69 N TRP A 3 2.149 -1.540 -2.667 0.00 0.00 -0.302 N ATOM 70 H TRP A 3 2.561 -1.716 -3.576 0.00 0.00 +0.150 HD ATOM 71 O TYR A 2 1.165 0.099 -1.411 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 CA TYR A 2 1.100 0.326 -3.862 0.00 0.00 +0.163 C BRANCH 72 74 ATOM 73 C UNK A 1 -0.279 2.362 -3.318 0.00 0.00 +0.234 C ATOM 74 N TYR A 2 -0.150 1.082 -3.827 0.00 0.00 -0.302 N ATOM 75 H TYR A 2 -0.983 0.491 -3.733 0.00 0.00 +0.150 HD ATOM 76 O UNK A 1 0.664 3.002 -2.863 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 C UNK A 1 -1.712 2.922 -3.489 0.00 0.00 +0.165 C BRANCH 77 79 ATOM 78 C UNK A 1 -1.789 5.191 -2.389 0.00 0.00 +0.234 C ATOM 79 N UNK A 1 -2.105 3.852 -2.433 0.00 0.00 -0.302 N ATOM 80 H UNK A 1 -2.915 3.544 -1.906 0.00 0.00 +0.150 HD ATOM 81 O UNK A 1 -1.006 5.734 -3.165 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C UNK A 1 -2.438 5.969 -1.213 0.00 0.00 +0.159 C BRANCH 82 83 ATOM 83 N UNK A 1 -3.842 5.568 -1.081 0.00 0.00 -0.302 N ATOM 84 H UNK A 1 -4.017 4.608 -0.810 0.00 0.00 +0.150 HD ATOM 85 C UNK A 1 -4.806 6.099 -1.904 0.00 0.00 +0.234 C ATOM 86 O UNK A 1 -4.596 7.111 -2.575 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 C UNK A 1 -6.132 5.287 -2.031 0.00 0.00 +0.163 C BRANCH 87 88 ATOM 88 N UNK A 1 -6.442 4.181 -1.090 0.00 0.00 -0.302 N ATOM 89 H UNK A 1 -7.433 4.072 -0.937 0.00 0.00 +0.150 HD ATOM 90 C UNK A 1 -5.694 3.025 -1.043 0.00 0.00 +0.236 C ATOM 91 O UNK A 1 -4.501 3.050 -1.361 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 C UNK A 1 -6.396 1.708 -0.607 0.00 0.00 +0.187 C BRANCH 92 93 ATOM 93 N UNK A 1 -5.312 0.800 -0.171 0.00 0.00 -0.300 N ATOM 94 H UNK A 1 -4.778 1.140 0.629 0.00 0.00 +0.150 HD ATOM 95 C UNK A 1 -4.662 0.009 -1.103 0.00 0.00 +0.234 C ATOM 96 O UNK A 1 -5.117 -0.159 -2.235 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 C UNK A 1 -3.375 -0.705 -0.603 0.00 0.00 +0.159 C BRANCH 97 98 ATOM 98 N UNK A 1 -3.120 -1.873 -1.470 0.00 0.00 -0.304 N ATOM 99 H UNK A 1 -3.779 -2.633 -1.361 0.00 0.00 +0.149 HD ATOM 100 C UNK A 0 -2.529 -1.789 -2.714 0.00 0.00 +0.211 C ATOM 101 O UNK A 0 -2.028 -0.780 -3.200 0.00 0.00 -0.276 OA ATOM 102 C UNK A 0 -2.533 -3.096 -3.462 0.00 0.00 +0.109 C ENDBRANCH 97 98 BRANCH 97 103 ATOM 103 C UNK A 1 -2.137 0.198 -0.461 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 C UNK A 1 -2.076 1.150 0.747 0.00 0.00 -0.015 C ATOM 105 C UNK A 1 -2.221 0.429 2.083 0.00 0.00 +0.007 C ATOM 106 C UNK A 1 -0.747 1.914 0.728 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 97 103 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 107 ATOM 107 C UNK A 1 -7.462 1.874 0.504 0.00 0.00 +0.141 C ATOM 108 C UNK A 1 -8.876 1.969 -0.064 0.00 0.00 +0.040 C BRANCH 107 109 ATOM 109 O UNK A 1 -7.476 0.749 1.399 0.00 0.00 -0.390 OA ATOM 110 H UNK A 1 -6.561 0.412 1.409 0.00 0.00 +0.210 HD ENDBRANCH 107 109 ENDBRANCH 92 107 ENDBRANCH 90 92 ENDBRANCH 87 88 BRANCH 87 111 ATOM 111 C UNK A 1 -7.318 6.281 -2.103 0.00 0.00 +0.067 C BRANCH 111 112 ATOM 112 C UNK A 1 -7.673 6.915 -0.770 0.00 0.00 -0.045 A ATOM 113 C UNK A 1 -6.951 8.019 -0.291 0.00 0.00 +0.004 A ATOM 114 C UNK A 1 -7.261 8.589 0.944 0.00 0.00 +0.000 A ATOM 115 C UNK A 1 -8.298 8.069 1.715 0.00 0.00 +0.000 A ATOM 116 C UNK A 1 -9.031 6.980 1.245 0.00 0.00 +0.000 A ATOM 117 C UNK A 1 -8.726 6.410 0.007 0.00 0.00 +0.004 A ENDBRANCH 111 112 ENDBRANCH 87 111 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 118 ATOM 118 C UNK A 1 -1.675 5.682 0.085 0.00 0.00 +0.032 C BRANCH 118 119 ATOM 119 C UNK A 1 -2.190 6.504 1.279 0.00 0.00 +0.004 C BRANCH 119 120 ATOM 120 C UNK A 1 -2.658 5.649 2.464 0.00 0.00 +0.019 C BRANCH 120 121 ATOM 121 C UNK A 1 -3.897 4.814 2.148 0.00 0.00 +0.104 C BRANCH 121 123 ATOM 122 C UNK A 1 -4.914 2.834 3.220 0.00 0.00 +0.239 C ATOM 123 N UNK A 1 -4.365 4.090 3.313 0.00 0.00 -0.312 N ATOM 124 H UNK A 1 -4.472 4.605 4.177 0.00 0.00 +0.149 HD ATOM 125 O UNK A 1 -4.883 2.142 2.208 0.00 0.00 -0.271 OA BRANCH 122 127 ATOM 126 C UNK A 1 -6.257 3.086 5.278 0.00 0.00 +0.017 C ATOM 127 C UNK A 1 -5.501 2.310 4.487 0.00 0.00 +0.004 C ATOM 128 C UNK A 1 -5.246 0.859 4.761 0.00 0.00 +0.048 C ENDBRANCH 122 127 ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 82 118 ENDBRANCH 78 82 ENDBRANCH 77 79 BRANCH 77 129 ATOM 129 C UNK A 1 -1.888 3.443 -4.928 0.00 0.00 +0.086 C BRANCH 129 130 ATOM 130 C UNK A 1 -3.243 4.017 -5.185 0.00 0.00 +0.038 A ATOM 131 N UNK A 1 -3.458 5.370 -5.284 0.00 0.00 -0.348 N ATOM 132 H UNK A 1 -2.764 6.098 -5.156 0.00 0.00 +0.166 HD ATOM 133 C UNK A 1 -4.790 5.556 -5.525 0.00 0.00 +0.196 A ATOM 134 N UNK A 1 -5.440 4.416 -5.556 0.00 0.00 -0.244 NA ATOM 135 C UNK A 1 -4.485 3.448 -5.358 0.00 0.00 +0.133 A ENDBRANCH 129 130 ENDBRANCH 77 129 ENDBRANCH 73 77 ENDBRANCH 72 74 BRANCH 72 136 ATOM 136 CB TYR A 2 2.310 1.116 -4.405 0.00 0.00 +0.067 C BRANCH 136 137 ATOM 137 CG TYR A 2 3.077 0.335 -5.453 0.00 0.00 -0.045 A ATOM 138 CD2 TYR A 2 2.549 0.205 -6.747 0.00 0.00 +0.007 A ATOM 139 CE2 TYR A 2 3.228 -0.530 -7.715 0.00 0.00 +0.045 A ATOM 140 CZ TYR A 2 4.431 -1.146 -7.392 0.00 0.00 +0.117 A ATOM 141 CE1 TYR A 2 4.972 -1.031 -6.116 0.00 0.00 +0.045 A ATOM 142 CD1 TYR A 2 4.297 -0.284 -5.149 0.00 0.00 +0.007 A BRANCH 140 143 ATOM 143 OH TYR A 2 5.052 -1.865 -8.366 0.00 0.00 -0.507 OA ATOM 144 HH TYR A 2 5.779 -2.374 -7.968 0.00 0.00 +0.292 HD ENDBRANCH 140 143 ENDBRANCH 136 137 ENDBRANCH 72 136 ENDBRANCH 68 72 ENDBRANCH 1 69 BRANCH 1 145 ATOM 145 CB TRP A 3 2.888 -3.728 -1.783 0.00 0.00 +0.069 C BRANCH 145 146 ATOM 146 CG TRP A 3 1.869 -4.576 -1.079 0.00 0.00 -0.020 A ATOM 147 CD2 TRP A 3 2.059 -5.955 -0.734 0.00 0.00 +0.003 A ATOM 148 CE2 TRP A 3 0.925 -6.378 -0.043 0.00 0.00 +0.047 A ATOM 149 CZ2 TRP A 3 0.796 -7.666 0.485 0.00 0.00 +0.026 A ATOM 150 CH2 TRP A 3 1.855 -8.558 0.292 0.00 0.00 +0.002 A ATOM 151 CZ3 TRP A 3 2.995 -8.173 -0.409 0.00 0.00 +0.001 A ATOM 152 NE1 TRP A 3 0.051 -5.314 -0.015 0.00 0.00 -0.360 N ATOM 153 HE1 TRP A 3 -0.856 -5.334 0.443 0.00 0.00 +0.165 HD ATOM 154 CE3 TRP A 3 3.108 -6.877 -0.926 0.00 0.00 +0.010 A ATOM 155 CD1 TRP A 3 0.607 -4.227 -0.640 0.00 0.00 +0.087 A ENDBRANCH 145 146 ENDBRANCH 1 145 TORSDOF 58