REMARK Name = BDB056845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N GLU A 1 0.655 4.271 5.185 0.00 0.00 -0.302 N ATOM 2 H GLU A 1 1.112 4.321 6.091 0.00 0.00 +0.150 HD ATOM 3 C GLU A 1 1.370 3.961 4.050 0.00 0.00 +0.234 C ATOM 4 O GLU A 1 0.834 3.949 2.939 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA GLU A 1 -0.714 4.796 5.118 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N GLU A 1 -1.798 2.918 6.252 0.00 0.00 -0.302 N ATOM 7 H GLU A 1 -1.758 2.513 5.323 0.00 0.00 +0.150 HD ATOM 8 C GLU A 1 -1.500 4.266 6.329 0.00 0.00 +0.234 C ATOM 9 O GLU A 1 -1.852 4.965 7.272 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 1 -2.814 2.353 7.151 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C GLU A 1 -4.154 2.858 6.570 0.00 0.00 +0.234 C ATOM 12 N GLU A 1 -5.152 3.130 7.476 0.00 0.00 -0.303 N ATOM 13 H GLU A 1 -4.827 3.357 8.413 0.00 0.00 +0.149 HD ATOM 14 O GLU A 1 -4.334 2.953 5.351 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA GLU A 1 -6.421 3.771 7.083 0.00 0.00 +0.156 C ATOM 16 CB GLU A 1 -7.184 4.219 8.326 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 17 C GLU A 1 -7.313 2.818 6.238 0.00 0.00 +0.233 C ATOM 18 N GLY A 2 -6.883 2.682 4.934 0.00 0.00 -0.305 N ATOM 19 H GLY A 2 -5.886 2.815 4.823 0.00 0.00 +0.149 HD ATOM 20 O GLU A 1 -8.296 2.232 6.684 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLY A 2 -7.497 1.724 4.032 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C GLY A 2 -7.024 2.018 2.615 0.00 0.00 +0.231 C ATOM 23 N GLY A 3 -5.719 1.779 2.275 0.00 0.00 -0.305 N ATOM 24 H GLY A 3 -5.535 2.024 1.301 0.00 0.00 +0.149 HD ATOM 25 O GLY A 2 -7.771 2.526 1.772 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA GLY A 3 -4.729 0.927 2.929 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C GLY A 3 -3.309 1.455 2.655 0.00 0.00 +0.231 C ATOM 28 N GLY A 4 -3.235 2.815 2.442 0.00 0.00 -0.305 N ATOM 29 H GLY A 4 -4.140 3.281 2.484 0.00 0.00 +0.149 HD ATOM 30 O GLY A 3 -2.307 0.743 2.675 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 CA GLY A 4 -2.331 3.320 1.422 0.00 0.00 +0.200 C BRANCH 31 32 ATOM 32 C GLY A 4 -3.151 3.407 0.125 0.00 0.00 +0.231 C ATOM 33 N UNK A 5 -2.478 3.857 -0.995 0.00 0.00 -0.301 N ATOM 34 H UNK A 5 -1.567 4.284 -0.860 0.00 0.00 +0.150 HD ATOM 35 O GLY A 4 -4.354 3.128 0.084 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 5 -3.227 4.193 -2.222 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 C UNK A 5 -2.483 3.874 -3.524 0.00 0.00 +0.236 C ATOM 38 N UNK A 5 -1.215 3.368 -3.377 0.00 0.00 -0.302 N ATOM 39 H UNK A 5 -0.960 2.937 -2.491 0.00 0.00 +0.150 HD ATOM 40 O UNK A 5 -2.979 4.080 -4.632 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 5 -0.386 3.008 -4.539 0.00 0.00 +0.163 C BRANCH 41 42 ATOM 42 C UNK A 5 0.742 2.108 -3.976 0.00 0.00 +0.234 C ATOM 43 N UNK A 5 1.712 1.701 -4.864 0.00 0.00 -0.302 N ATOM 44 H UNK A 5 1.760 2.193 -5.749 0.00 0.00 +0.150 HD ATOM 45 O UNK A 5 0.744 1.764 -2.793 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C UNK A 5 2.998 1.185 -4.385 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C UNK A 5 3.865 2.387 -3.953 0.00 0.00 +0.231 C ATOM 48 O UNK A 5 3.631 3.550 -4.270 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 4.963 2.087 -3.195 0.00 0.00 -0.328 N ATOM 50 H UNK A 5 5.482 2.877 -2.833 0.00 0.00 +0.145 HD ATOM 51 H UNK A 5 4.975 1.251 -2.614 0.00 0.00 +0.145 HD ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C UNK A 5 3.717 0.390 -5.495 0.00 0.00 +0.033 C BRANCH 52 53 ATOM 53 C UNK A 5 3.673 -1.126 -5.271 0.00 0.00 +0.023 C BRANCH 53 54 ATOM 54 C UNK A 5 4.662 -1.597 -4.207 0.00 0.00 +0.115 C BRANCH 54 55 ATOM 55 N UNK A 5 4.303 -2.936 -3.764 0.00 0.00 -0.356 N ATOM 56 H UNK A 5 3.382 -2.934 -3.322 0.00 0.00 +0.162 HD BRANCH 55 57 ATOM 57 C UNK A 5 5.218 -3.754 -3.204 0.00 0.00 +0.188 C ATOM 58 N UNK A 5 6.499 -3.584 -3.320 0.00 0.00 -0.269 NA ATOM 59 H UNK A 5 6.982 -4.353 -2.857 0.00 0.00 +0.190 HD BRANCH 57 60 ATOM 60 N UNK A 5 4.675 -4.806 -2.558 0.00 0.00 -0.370 N ATOM 61 H UNK A 5 5.348 -5.354 -2.029 0.00 0.00 +0.159 HD ATOM 62 H UNK A 5 3.905 -4.553 -1.916 0.00 0.00 +0.159 HD ENDBRANCH 57 60 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 63 ATOM 63 C UNK A 5 0.141 4.286 -5.231 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C UNK A 5 0.458 4.100 -6.699 0.00 0.00 -0.045 A ATOM 65 C UNK A 5 1.764 4.280 -7.174 0.00 0.00 +0.005 A ATOM 66 C UNK A 5 2.072 4.044 -8.513 0.00 0.00 +0.015 A ATOM 67 C UNK A 5 1.060 3.646 -9.391 0.00 0.00 +0.018 A ATOM 68 BR UNK A 5 1.473 3.311 -11.204 0.00 0.00 -0.050 Br ATOM 69 C UNK A 5 -0.251 3.514 -8.945 0.00 0.00 +0.015 A ATOM 70 C UNK A 5 -0.555 3.741 -7.603 0.00 0.00 +0.005 A ENDBRANCH 63 64 ENDBRANCH 41 63 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 71 ATOM 71 C UNK A 5 -3.607 5.692 -2.228 0.00 0.00 +0.187 C BRANCH 71 72 ATOM 72 O UNK A 5 -4.500 6.047 -1.174 0.00 0.00 -0.393 OA ATOM 73 H UNK A 5 -4.683 5.261 -0.618 0.00 0.00 +0.209 HD ENDBRANCH 71 72 ENDBRANCH 36 71 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 74 ATOM 74 CB GLU A 1 -2.724 0.821 7.104 0.00 0.00 +0.034 C BRANCH 74 76 ATOM 75 CD1 GLU A 1 -4.597 0.220 8.757 0.00 0.00 +0.007 C ATOM 76 CG GLU A 1 -3.121 0.074 8.391 0.00 0.00 -0.015 C ATOM 77 CD2 GLU A 1 -2.781 -1.413 8.236 0.00 0.00 +0.007 C ENDBRANCH 74 76 ENDBRANCH 10 74 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 78 ATOM 78 CB GLU A 1 -0.715 6.318 5.065 0.00 0.00 +0.152 C BRANCH 78 79 ATOM 79 CG GLU A 1 -2.096 6.845 4.807 0.00 0.00 +0.307 C ATOM 80 OD1 GLU A 1 -2.715 7.626 5.504 0.00 0.00 -0.251 OA BRANCH 79 81 ATOM 81 OD2 GLU A 1 -2.627 6.397 3.649 0.00 0.00 -0.481 OA ATOM 82 HD2 GLU A 1 -3.498 6.849 3.613 0.00 0.00 +0.295 HD ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 5 78 ENDBRANCH 1 5 BRANCH 3 83 ATOM 83 CA GLU A 1 2.832 3.465 4.234 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 N GLU A 1 2.780 2.005 4.340 0.00 0.00 -0.302 N ATOM 85 H GLU A 1 1.940 1.564 3.987 0.00 0.00 +0.150 HD ATOM 86 C GLU A 1 3.922 1.224 4.233 0.00 0.00 +0.234 C ATOM 87 O GLU A 1 5.054 1.691 4.327 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 CA GLU A 1 3.661 -0.297 4.115 0.00 0.00 +0.161 C BRANCH 88 89 ATOM 89 N GLU A 1 2.640 -0.454 3.075 0.00 0.00 -0.302 N ATOM 90 H GLU A 1 1.661 -0.536 3.328 0.00 0.00 +0.150 HD ATOM 91 C GLU A 1 2.983 -0.675 1.757 0.00 0.00 +0.234 C ATOM 92 O GLU A 1 4.122 -0.948 1.389 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA GLU A 1 1.850 -0.378 0.762 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N GLU A 1 2.164 -1.002 -0.512 0.00 0.00 -0.302 N ATOM 95 H GLU A 1 3.160 -1.011 -0.720 0.00 0.00 +0.150 HD ATOM 96 C GLU A 1 1.417 -1.485 -1.527 0.00 0.00 +0.234 C ATOM 97 O GLU A 1 2.082 -1.823 -2.524 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA GLU A 1 -0.116 -1.766 -1.513 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N GLU A 1 -0.427 -1.929 -2.949 0.00 0.00 -0.302 N ATOM 100 H GLU A 1 0.414 -2.062 -3.520 0.00 0.00 +0.150 HD ATOM 101 C UNK A 0 -1.559 -2.465 -3.503 0.00 0.00 +0.237 C ATOM 102 O UNK A 0 -2.462 -2.952 -2.820 0.00 0.00 -0.273 OA BRANCH 101 103 ATOM 103 C UNK A 0 -1.590 -2.489 -5.070 0.00 0.00 +0.105 C ATOM 104 C UNK A 0 -3.042 -2.184 -5.492 0.00 0.00 +0.041 C ATOM 105 C UNK A 0 -0.701 -1.418 -5.724 0.00 0.00 +0.041 C BRANCH 103 106 ATOM 106 N UNK A 0 -1.254 -3.841 -5.543 0.00 0.00 -0.300 N ATOM 107 H UNK A 0 -2.025 -4.460 -5.759 0.00 0.00 +0.150 HD ATOM 108 C UNK A 0 -0.027 -4.431 -5.300 0.00 0.00 +0.234 C ATOM 109 O UNK A 0 0.847 -3.890 -4.621 0.00 0.00 -0.274 OA BRANCH 108 110 ATOM 110 C UNK A 0 0.153 -5.822 -5.947 0.00 0.00 +0.163 C BRANCH 110 111 ATOM 111 N UNK A 0 1.198 -6.520 -5.199 0.00 0.00 -0.302 N ATOM 112 H UNK A 0 2.059 -5.988 -5.071 0.00 0.00 +0.150 HD ATOM 113 C UNK A 0 0.852 -7.411 -4.199 0.00 0.00 +0.236 C ATOM 114 O UNK A 0 -0.317 -7.772 -4.037 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 C UNK A 0 1.964 -7.805 -3.210 0.00 0.00 +0.187 C BRANCH 115 116 ATOM 116 N UNK A 0 2.059 -6.703 -2.258 0.00 0.00 -0.301 N ATOM 117 H UNK A 0 2.249 -5.768 -2.607 0.00 0.00 +0.150 HD ATOM 118 C UNK A 0 1.600 -6.811 -0.959 0.00 0.00 +0.231 C ATOM 119 O UNK A 0 1.289 -7.881 -0.439 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 C UNK A 0 1.516 -5.453 -0.221 0.00 0.00 +0.148 C BRANCH 120 121 ATOM 121 N UNK A 0 2.835 -4.774 -0.327 0.00 0.00 -0.320 NA ATOM 122 H UNK A 0 2.733 -3.851 0.125 0.00 0.00 +0.119 HD ATOM 123 H UNK A 0 3.492 -5.269 0.282 0.00 0.00 +0.119 HD ENDBRANCH 120 121 BRANCH 120 124 ATOM 124 C UNK A 0 1.044 -5.677 1.222 0.00 0.00 +0.148 C BRANCH 124 125 ATOM 125 C UNK A 0 0.830 -4.388 1.969 0.00 0.00 +0.307 C ATOM 126 O UNK A 0 1.247 -3.297 1.604 0.00 0.00 -0.251 OA BRANCH 125 127 ATOM 127 O UNK A 0 0.191 -4.552 3.146 0.00 0.00 -0.481 OA ATOM 128 H UNK A 0 -0.144 -5.455 3.299 0.00 0.00 +0.295 HD ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 120 124 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 129 ATOM 129 C UNK A 0 3.311 -8.149 -3.878 0.00 0.00 +0.141 C ATOM 130 C UNK A 0 4.341 -8.630 -2.857 0.00 0.00 +0.040 C BRANCH 129 131 ATOM 131 O UNK A 0 3.159 -9.185 -4.851 0.00 0.00 -0.390 OA ATOM 132 H UNK A 0 2.796 -9.977 -4.408 0.00 0.00 +0.210 HD ENDBRANCH 129 131 ENDBRANCH 115 129 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 133 ATOM 133 C UNK A 0 0.427 -5.740 -7.449 0.00 0.00 +0.069 C BRANCH 133 134 ATOM 134 C UNK A 0 1.474 -4.744 -7.859 0.00 0.00 -0.020 A ATOM 135 C UNK A 0 1.263 -3.541 -8.608 0.00 0.00 +0.003 A ATOM 136 C UNK A 0 2.494 -2.889 -8.726 0.00 0.00 +0.047 A ATOM 137 C UNK A 0 2.647 -1.666 -9.388 0.00 0.00 +0.026 A ATOM 138 C UNK A 0 1.509 -1.088 -9.963 0.00 0.00 +0.002 A ATOM 139 C UNK A 0 0.268 -1.712 -9.870 0.00 0.00 +0.001 A ATOM 140 N UNK A 0 3.425 -3.677 -8.092 0.00 0.00 -0.360 N ATOM 141 H UNK A 0 4.408 -3.458 -8.010 0.00 0.00 +0.165 HD ATOM 142 C UNK A 0 0.132 -2.935 -9.201 0.00 0.00 +0.010 A ATOM 143 C UNK A 0 2.830 -4.796 -7.577 0.00 0.00 +0.087 A ENDBRANCH 133 134 ENDBRANCH 110 133 ENDBRANCH 108 110 ENDBRANCH 103 106 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 144 ATOM 144 CB GLU A 1 -1.030 -0.714 -0.875 0.00 0.00 +0.043 C BRANCH 144 145 ATOM 145 CG GLU A 1 -2.430 -1.177 -0.481 0.00 0.00 +0.123 C BRANCH 145 146 ATOM 146 CD GLU A 1 -2.425 -2.454 0.330 0.00 0.00 +0.305 C ATOM 147 OE1 GLU A 1 -2.078 -2.515 1.501 0.00 0.00 -0.251 OA BRANCH 146 148 ATOM 148 OE2 GLU A 1 -2.757 -3.558 -0.374 0.00 0.00 -0.481 OA ATOM 149 HE2 GLU A 1 -2.841 -3.392 -1.344 0.00 0.00 +0.295 HD ENDBRANCH 146 148 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 98 144 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 150 ATOM 150 CB GLU A 1 1.655 1.153 0.621 0.00 0.00 +0.034 C BRANCH 150 151 ATOM 151 CG GLU A 1 2.687 1.946 -0.228 0.00 0.00 -0.015 C ATOM 152 CD2 GLU A 1 2.212 3.398 -0.375 0.00 0.00 +0.007 C ATOM 153 CD1 GLU A 1 4.108 1.954 0.326 0.00 0.00 +0.007 C ENDBRANCH 150 151 ENDBRANCH 93 150 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 154 ATOM 154 CB GLU A 1 3.189 -0.905 5.453 0.00 0.00 +0.012 C ATOM 155 CG2 GLU A 1 4.197 -0.665 6.582 0.00 0.00 +0.009 C ATOM 156 CG1 GLU A 1 2.952 -2.411 5.303 0.00 0.00 +0.009 C ENDBRANCH 88 154 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 157 ATOM 157 CB GLU A 1 3.583 4.128 5.395 0.00 0.00 +0.043 C BRANCH 157 158 ATOM 158 CG GLU A 1 3.754 5.639 5.176 0.00 0.00 +0.123 C BRANCH 158 159 ATOM 159 CD GLU A 1 3.486 6.409 6.439 0.00 0.00 +0.305 C ATOM 160 OE1 GLU A 1 2.644 6.131 7.279 0.00 0.00 -0.251 OA BRANCH 159 161 ATOM 161 OE2 GLU A 1 4.249 7.509 6.542 0.00 0.00 -0.481 OA ATOM 162 HE2 GLU A 1 3.985 7.931 7.388 0.00 0.00 +0.295 HD ENDBRANCH 159 161 ENDBRANCH 158 159 ENDBRANCH 157 158 ENDBRANCH 83 157 ENDBRANCH 3 83 TORSDOF 67