REMARK Name = BDB053035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 3 6.956 2.052 -2.223 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TRP A 3 6.950 3.481 -1.643 0.00 0.00 +0.234 C ATOM 3 N ARG A 4 6.659 3.725 -0.336 0.00 0.00 -0.302 N ATOM 4 H ARG A 4 6.609 4.729 -0.172 0.00 0.00 +0.150 HD ATOM 5 O TRP A 3 7.311 4.435 -2.341 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ARG A 4 5.888 2.926 0.628 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C ARG A 4 4.480 3.559 0.711 0.00 0.00 +0.234 C ATOM 8 N GLN A 5 3.353 2.790 0.749 0.00 0.00 -0.302 N ATOM 9 H GLN A 5 2.525 3.383 0.673 0.00 0.00 +0.150 HD ATOM 10 O ARG A 4 4.359 4.782 0.819 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA GLN A 5 3.130 1.416 0.283 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C GLN A 5 1.653 1.339 -0.208 0.00 0.00 +0.234 C ATOM 13 N LEU A 6 1.115 0.078 -0.354 0.00 0.00 -0.302 N ATOM 14 H LEU A 6 1.585 -0.720 0.045 0.00 0.00 +0.150 HD ATOM 15 O GLN A 5 1.018 2.349 -0.496 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA LEU A 6 -0.311 -0.118 -0.615 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LEU A 6 -0.961 -0.994 0.485 0.00 0.00 +0.234 C ATOM 18 N UNK A 7 -0.539 -0.651 1.758 0.00 0.00 -0.302 N ATOM 19 H UNK A 7 -0.222 0.311 1.853 0.00 0.00 +0.150 HD ATOM 20 O LEU A 6 -1.805 -1.855 0.268 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C UNK A 7 -1.102 -1.276 2.958 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C UNK A 7 -2.374 -0.503 3.428 0.00 0.00 +0.234 C ATOM 23 N UNK A 8 -2.728 -0.677 4.754 0.00 0.00 -0.301 N ATOM 24 H UNK A 8 -2.369 -1.519 5.193 0.00 0.00 +0.150 HD ATOM 25 O UNK A 7 -3.064 0.172 2.661 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C UNK A 8 -4.114 -0.412 5.188 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C UNK A 8 -4.522 1.060 5.070 0.00 0.00 +0.233 C ATOM 28 O UNK A 8 -5.573 1.413 4.538 0.00 0.00 -0.274 OA ATOM 29 N UNK A 8 -3.676 1.962 5.651 0.00 0.00 -0.328 N ATOM 30 H UNK A 8 -3.900 2.939 5.482 0.00 0.00 +0.145 HD ATOM 31 H UNK A 8 -2.707 1.726 5.818 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 8 -4.300 -0.871 6.637 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 O UNK A 8 -3.864 -2.232 6.755 0.00 0.00 -0.393 OA ATOM 34 H UNK A 8 -4.430 -2.646 7.427 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 C UNK A 7 0.016 -1.419 4.013 0.00 0.00 +0.032 C BRANCH 35 36 ATOM 36 C UNK A 7 0.377 -2.903 4.198 0.00 0.00 +0.004 C BRANCH 36 37 ATOM 37 C UNK A 7 1.541 -3.120 5.170 0.00 0.00 +0.019 C BRANCH 37 38 ATOM 38 C UNK A 7 1.804 -4.607 5.434 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 N UNK A 7 2.129 -5.318 4.222 0.00 0.00 -0.309 N ATOM 40 H UNK A 7 1.438 -5.386 3.480 0.00 0.00 +0.149 HD ATOM 41 C UNK A 7 3.368 -5.863 3.939 0.00 0.00 +0.285 C ATOM 42 O UNK A 7 4.306 -5.878 4.726 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C UNK A 7 3.453 -6.388 2.571 0.00 0.00 +0.259 A ATOM 44 N UNK A 7 2.501 -6.173 1.640 0.00 0.00 -0.121 NA ATOM 45 N UNK A 7 3.056 -6.787 0.562 0.00 0.00 -0.130 N ATOM 46 N UNK A 7 4.263 -7.352 0.813 0.00 0.00 -0.041 NA ATOM 47 N UNK A 7 4.521 -7.104 2.088 0.00 0.00 -0.103 NA BRANCH 45 48 ATOM 48 C UNK A 7 2.446 -6.794 -0.712 0.00 0.00 +0.088 A ATOM 49 C UNK A 7 1.210 -6.155 -0.898 0.00 0.00 +0.033 A ATOM 50 C UNK A 7 0.599 -6.154 -2.156 0.00 0.00 +0.048 A ATOM 51 C UNK A 7 1.215 -6.797 -3.230 0.00 0.00 +0.120 A ATOM 52 C UNK A 7 2.455 -7.414 -3.048 0.00 0.00 +0.048 A ATOM 53 C UNK A 7 3.072 -7.420 -1.795 0.00 0.00 +0.033 A BRANCH 51 54 ATOM 54 O UNK A 7 0.722 -6.869 -4.505 0.00 0.00 -0.495 OA ATOM 55 C UNK A 7 -0.670 -6.605 -4.657 0.00 0.00 +0.277 C ENDBRANCH 51 54 ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 56 ATOM 56 CB LEU A 6 -0.613 -0.586 -2.040 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 CG LEU A 6 0.004 -1.927 -2.487 0.00 0.00 -0.015 C ATOM 58 CD2 LEU A 6 1.488 -1.808 -2.837 0.00 0.00 +0.007 C ATOM 59 CD1 LEU A 6 -0.755 -2.440 -3.715 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 16 56 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 60 ATOM 60 CB GLN A 5 3.401 0.382 1.383 0.00 0.00 +0.041 C BRANCH 60 61 ATOM 61 CG GLN A 5 4.203 -0.795 0.826 0.00 0.00 +0.098 C BRANCH 61 62 ATOM 62 CD GLN A 5 4.304 -1.933 1.812 0.00 0.00 +0.211 C ATOM 63 OE1 GLN A 5 4.212 -1.816 3.026 0.00 0.00 -0.276 OA ATOM 64 NE2 GLN A 5 4.546 -3.145 1.242 0.00 0.00 -0.329 N ATOM 65 HE21 GLN A 5 4.775 -3.896 1.884 0.00 0.00 +0.145 HD ATOM 66 HE22 GLN A 5 5.011 -3.188 0.343 0.00 0.00 +0.145 HD ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 11 60 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 67 ATOM 67 CB ARG A 4 6.586 3.065 2.001 0.00 0.00 +0.033 C BRANCH 67 68 ATOM 68 CG ARG A 4 5.935 2.212 3.082 0.00 0.00 +0.023 C BRANCH 68 69 ATOM 69 CD ARG A 4 6.632 2.268 4.444 0.00 0.00 +0.115 C BRANCH 69 70 ATOM 70 NE ARG A 4 5.810 1.647 5.476 0.00 0.00 -0.356 N ATOM 71 HE ARG A 4 5.143 2.314 5.857 0.00 0.00 +0.162 HD BRANCH 70 72 ATOM 72 CZ ARG A 4 5.142 0.482 5.305 0.00 0.00 +0.188 C ATOM 73 NH1 ARG A 4 3.880 0.415 5.536 0.00 0.00 -0.269 NA ATOM 74 HH1 ARG A 4 3.596 -0.550 5.350 0.00 0.00 +0.190 HD BRANCH 72 75 ATOM 75 NH2 ARG A 4 5.857 -0.567 4.875 0.00 0.00 -0.370 N ATOM 76 HH21 ARG A 4 5.331 -1.220 4.295 0.00 0.00 +0.159 HD ATOM 77 HH22 ARG A 4 6.767 -0.351 4.503 0.00 0.00 +0.159 HD ENDBRANCH 72 75 ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 6 67 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 79 ATOM 78 C TYR A 2 5.555 2.149 -4.340 0.00 0.00 +0.234 C ATOM 79 N TRP A 3 6.751 2.218 -3.683 0.00 0.00 -0.302 N ATOM 80 H TRP A 3 7.289 3.004 -4.053 0.00 0.00 +0.150 HD ATOM 81 O TYR A 2 5.359 2.879 -5.312 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 CA TYR A 2 4.523 1.085 -3.928 0.00 0.00 +0.163 C BRANCH 82 84 ATOM 83 C UNK A 1 2.751 2.654 -3.355 0.00 0.00 +0.234 C ATOM 84 N TYR A 2 3.186 1.623 -4.173 0.00 0.00 -0.302 N ATOM 85 H TYR A 2 3.015 1.786 -5.151 0.00 0.00 +0.150 HD ATOM 86 O UNK A 1 3.412 2.988 -2.372 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C UNK A 1 1.381 3.295 -3.717 0.00 0.00 +0.165 C BRANCH 87 89 ATOM 88 C UNK A 1 0.247 4.955 -2.116 0.00 0.00 +0.234 C ATOM 89 N UNK A 1 1.261 4.551 -2.944 0.00 0.00 -0.302 N ATOM 90 H UNK A 1 2.137 5.011 -2.707 0.00 0.00 +0.150 HD ATOM 91 O UNK A 1 0.440 5.911 -1.357 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 C UNK A 1 -1.136 4.282 -2.206 0.00 0.00 +0.159 C BRANCH 92 93 ATOM 93 N UNK A 1 -1.903 4.556 -0.994 0.00 0.00 -0.302 N ATOM 94 H UNK A 1 -1.823 5.488 -0.599 0.00 0.00 +0.150 HD ATOM 95 C UNK A 1 -2.519 3.552 -0.304 0.00 0.00 +0.234 C ATOM 96 O UNK A 1 -2.342 2.365 -0.597 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 C UNK A 1 -3.513 3.963 0.806 0.00 0.00 +0.163 C BRANCH 97 98 ATOM 98 N UNK A 1 -4.267 2.737 1.125 0.00 0.00 -0.302 N ATOM 99 H UNK A 1 -3.687 1.991 1.512 0.00 0.00 +0.150 HD ATOM 100 C UNK A 1 -5.134 2.303 0.112 0.00 0.00 +0.236 C ATOM 101 O UNK A 1 -5.802 3.080 -0.566 0.00 0.00 -0.274 OA BRANCH 100 102 ATOM 102 C UNK A 1 -5.045 0.783 -0.148 0.00 0.00 +0.187 C BRANCH 102 103 ATOM 103 N UNK A 1 -5.728 0.018 0.894 0.00 0.00 -0.300 N ATOM 104 H UNK A 1 -5.272 -0.009 1.799 0.00 0.00 +0.150 HD ATOM 105 C UNK A 1 -6.999 -0.484 0.775 0.00 0.00 +0.234 C ATOM 106 O UNK A 1 -7.772 -0.171 -0.130 0.00 0.00 -0.274 OA BRANCH 105 107 ATOM 107 C UNK A 1 -7.425 -1.501 1.857 0.00 0.00 +0.159 C BRANCH 107 108 ATOM 108 N UNK A 1 -8.647 -2.160 1.389 0.00 0.00 -0.304 N ATOM 109 H UNK A 1 -8.958 -1.902 0.458 0.00 0.00 +0.149 HD ATOM 110 C UNK A 0 -9.488 -2.847 2.229 0.00 0.00 +0.211 C ATOM 111 O UNK A 0 -9.258 -2.992 3.422 0.00 0.00 -0.276 OA ATOM 112 C UNK A 0 -10.697 -3.433 1.552 0.00 0.00 +0.109 C ENDBRANCH 107 108 BRANCH 107 113 ATOM 113 C UNK A 1 -6.330 -2.522 2.237 0.00 0.00 +0.034 C BRANCH 113 114 ATOM 114 C UNK A 1 -5.549 -3.215 1.102 0.00 0.00 -0.015 C ATOM 115 C UNK A 1 -6.430 -4.020 0.148 0.00 0.00 +0.007 C ATOM 116 C UNK A 1 -4.474 -4.127 1.708 0.00 0.00 +0.007 C ENDBRANCH 113 114 ENDBRANCH 107 113 ENDBRANCH 105 107 ENDBRANCH 102 103 BRANCH 102 117 ATOM 117 C UNK A 1 -5.375 0.380 -1.615 0.00 0.00 +0.141 C ATOM 118 C UNK A 1 -4.456 1.042 -2.637 0.00 0.00 +0.040 C BRANCH 117 119 ATOM 119 O UNK A 1 -5.210 -1.044 -1.795 0.00 0.00 -0.390 OA ATOM 120 H UNK A 1 -4.393 -1.309 -1.335 0.00 0.00 +0.210 HD ENDBRANCH 117 119 ENDBRANCH 102 117 ENDBRANCH 100 102 ENDBRANCH 97 98 BRANCH 97 121 ATOM 121 C UNK A 1 -2.850 4.642 2.008 0.00 0.00 +0.067 C BRANCH 121 122 ATOM 122 C UNK A 1 -1.506 4.112 2.469 0.00 0.00 -0.045 A ATOM 123 C UNK A 1 -0.324 4.804 2.175 0.00 0.00 +0.004 A ATOM 124 C UNK A 1 0.905 4.350 2.658 0.00 0.00 +0.000 A ATOM 125 C UNK A 1 0.968 3.200 3.443 0.00 0.00 +0.000 A ATOM 126 C UNK A 1 -0.197 2.499 3.732 0.00 0.00 +0.000 A ATOM 127 C UNK A 1 -1.424 2.951 3.238 0.00 0.00 +0.004 A ENDBRANCH 121 122 ENDBRANCH 97 121 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 128 ATOM 128 C UNK A 1 -1.895 4.714 -3.481 0.00 0.00 +0.032 C BRANCH 128 129 ATOM 129 C UNK A 1 -2.893 5.866 -3.309 0.00 0.00 +0.004 C BRANCH 129 130 ATOM 130 C UNK A 1 -4.273 5.375 -2.855 0.00 0.00 +0.019 C BRANCH 130 131 ATOM 131 C UNK A 1 -5.009 6.432 -2.045 0.00 0.00 +0.104 C BRANCH 131 133 ATOM 132 C UNK A 1 -7.018 6.742 -0.698 0.00 0.00 +0.239 C ATOM 133 N UNK A 1 -6.225 5.915 -1.459 0.00 0.00 -0.312 N ATOM 134 H UNK A 1 -6.349 4.907 -1.353 0.00 0.00 +0.149 HD ATOM 135 O UNK A 1 -6.746 7.920 -0.484 0.00 0.00 -0.271 OA BRANCH 132 137 ATOM 136 C UNK A 1 -8.853 5.075 -0.621 0.00 0.00 +0.017 C ATOM 137 C UNK A 1 -8.195 6.092 -0.042 0.00 0.00 +0.004 C ATOM 138 C UNK A 1 -8.635 6.708 1.253 0.00 0.00 +0.048 C ENDBRANCH 132 137 ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 92 128 ENDBRANCH 88 92 ENDBRANCH 87 89 BRANCH 87 139 ATOM 139 C UNK A 1 1.224 3.565 -5.234 0.00 0.00 +0.086 C BRANCH 139 140 ATOM 140 C UNK A 1 0.315 2.581 -5.912 0.00 0.00 +0.038 A ATOM 141 N UNK A 1 0.686 1.323 -6.338 0.00 0.00 -0.348 N ATOM 142 H UNK A 1 1.599 0.897 -6.296 0.00 0.00 +0.166 HD ATOM 143 C UNK A 1 -0.411 0.729 -6.893 0.00 0.00 +0.196 A ATOM 144 N UNK A 1 -1.451 1.528 -6.875 0.00 0.00 -0.244 NA ATOM 145 C UNK A 1 -1.008 2.682 -6.289 0.00 0.00 +0.133 A ENDBRANCH 139 140 ENDBRANCH 87 139 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 146 ATOM 146 CB TYR A 2 4.809 -0.249 -4.648 0.00 0.00 +0.067 C BRANCH 146 147 ATOM 147 CG TYR A 2 4.128 -0.503 -5.980 0.00 0.00 -0.045 A ATOM 148 CD2 TYR A 2 4.327 0.337 -7.083 0.00 0.00 +0.007 A ATOM 149 CE2 TYR A 2 3.689 0.074 -8.297 0.00 0.00 +0.045 A ATOM 150 CZ TYR A 2 2.881 -1.044 -8.428 0.00 0.00 +0.117 A ATOM 151 CE1 TYR A 2 2.686 -1.908 -7.359 0.00 0.00 +0.045 A ATOM 152 CD1 TYR A 2 3.310 -1.635 -6.139 0.00 0.00 +0.007 A BRANCH 150 153 ATOM 153 OH TYR A 2 2.290 -1.264 -9.636 0.00 0.00 -0.507 OA ATOM 154 HH TYR A 2 1.905 -2.154 -9.646 0.00 0.00 +0.292 HD ENDBRANCH 150 153 ENDBRANCH 146 147 ENDBRANCH 82 146 ENDBRANCH 78 82 ENDBRANCH 1 79 BRANCH 1 155 ATOM 155 CB TRP A 3 8.326 1.404 -1.973 0.00 0.00 +0.069 C BRANCH 155 156 ATOM 156 CG TRP A 3 8.338 0.381 -0.876 0.00 0.00 -0.020 A ATOM 157 CD2 TRP A 3 7.906 -0.985 -0.966 0.00 0.00 +0.003 A ATOM 158 CE2 TRP A 3 8.204 -1.600 0.250 0.00 0.00 +0.047 A ATOM 159 CZ2 TRP A 3 7.971 -2.960 0.491 0.00 0.00 +0.026 A ATOM 160 CH2 TRP A 3 7.415 -3.717 -0.544 0.00 0.00 +0.002 A ATOM 161 CZ3 TRP A 3 7.092 -3.131 -1.765 0.00 0.00 +0.001 A ATOM 162 NE1 TRP A 3 8.775 -0.646 1.058 0.00 0.00 -0.360 N ATOM 163 HE1 TRP A 3 9.141 -0.824 1.984 0.00 0.00 +0.165 HD ATOM 164 CE3 TRP A 3 7.337 -1.769 -1.990 0.00 0.00 +0.010 A ATOM 165 CD1 TRP A 3 8.861 0.547 0.391 0.00 0.00 +0.087 A ENDBRANCH 155 156 ENDBRANCH 1 155 TORSDOF 64