REMARK Name = BDB056840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N GLU A 1 -2.130 4.591 0.830 0.00 0.00 -0.303 N ATOM 2 H GLU A 1 -1.565 4.781 1.651 0.00 0.00 +0.149 HD ATOM 3 C GLU A 1 -2.447 5.713 0.092 0.00 0.00 +0.234 C ATOM 4 O GLU A 1 -3.382 5.778 -0.702 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA GLU A 1 -3.069 3.479 1.040 0.00 0.00 +0.156 C ATOM 6 CB GLU A 1 -3.731 2.971 -0.234 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N GLU A 1 -4.809 2.962 2.802 0.00 0.00 -0.302 N ATOM 8 H GLU A 1 -5.359 3.360 3.558 0.00 0.00 +0.150 HD ATOM 9 C GLU A 1 -4.085 3.895 2.131 0.00 0.00 +0.234 C ATOM 10 O GLU A 1 -4.302 5.080 2.412 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA GLU A 1 -4.744 1.515 2.754 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C GLU A 1 -4.544 0.963 4.188 0.00 0.00 +0.234 C ATOM 13 N GLU A 1 -3.959 -0.272 4.206 0.00 0.00 -0.302 N ATOM 14 H GLU A 1 -3.527 -0.586 3.340 0.00 0.00 +0.150 HD ATOM 15 O GLU A 1 -4.918 1.562 5.192 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLU A 1 -3.855 -1.250 5.293 0.00 0.00 +0.168 C BRANCH 16 17 ATOM 17 C GLU A 1 -2.707 -2.184 4.802 0.00 0.00 +0.234 C ATOM 18 N GLY A 2 -2.163 -3.066 5.711 0.00 0.00 -0.305 N ATOM 19 H GLY A 2 -2.122 -2.698 6.662 0.00 0.00 +0.149 HD ATOM 20 O GLU A 1 -2.393 -2.175 3.602 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLY A 2 -0.944 -3.795 5.385 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C GLY A 2 -1.030 -4.823 4.243 0.00 0.00 +0.231 C ATOM 23 N GLY A 3 -0.892 -4.251 2.998 0.00 0.00 -0.305 N ATOM 24 H GLY A 3 -0.929 -3.235 2.987 0.00 0.00 +0.149 HD ATOM 25 O GLY A 2 -1.221 -6.022 4.424 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA GLY A 3 -0.147 -4.889 1.945 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C GLY A 3 1.256 -4.269 1.959 0.00 0.00 +0.231 C ATOM 28 N GLY A 4 2.201 -5.021 1.288 0.00 0.00 -0.305 N ATOM 29 H GLY A 4 2.042 -6.024 1.313 0.00 0.00 +0.149 HD ATOM 30 O GLY A 3 1.508 -3.191 2.509 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 CA GLY A 4 3.603 -4.662 1.475 0.00 0.00 +0.200 C BRANCH 31 32 ATOM 32 C GLY A 4 4.069 -5.381 2.737 0.00 0.00 +0.231 C ATOM 33 N UNK A 5 5.084 -4.893 3.491 0.00 0.00 -0.301 N ATOM 34 H UNK A 5 5.202 -5.420 4.349 0.00 0.00 +0.150 HD ATOM 35 O GLY A 4 3.516 -6.425 3.102 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 5 5.760 -3.584 3.491 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 C UNK A 5 4.957 -2.607 4.380 0.00 0.00 +0.236 C ATOM 38 N UNK A 5 4.394 -1.496 3.798 0.00 0.00 -0.302 N ATOM 39 H UNK A 5 4.691 -1.207 2.870 0.00 0.00 +0.150 HD ATOM 40 O UNK A 5 4.794 -2.857 5.578 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 5 3.896 -0.409 4.657 0.00 0.00 +0.163 C BRANCH 41 42 ATOM 42 C UNK A 5 2.985 0.586 3.901 0.00 0.00 +0.234 C ATOM 43 N UNK A 5 2.120 0.015 2.989 0.00 0.00 -0.302 N ATOM 44 H UNK A 5 2.008 -0.999 2.982 0.00 0.00 +0.150 HD ATOM 45 O UNK A 5 2.932 1.791 4.170 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C UNK A 5 1.175 0.844 2.243 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C UNK A 5 -0.093 1.163 3.092 0.00 0.00 +0.231 C ATOM 48 O UNK A 5 -1.238 0.809 2.836 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 0.142 1.888 4.232 0.00 0.00 -0.328 N ATOM 50 H UNK A 5 1.004 2.434 4.295 0.00 0.00 +0.145 HD ATOM 51 H UNK A 5 -0.669 2.214 4.737 0.00 0.00 +0.145 HD ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C UNK A 5 0.891 0.260 0.854 0.00 0.00 +0.033 C BRANCH 52 53 ATOM 53 C UNK A 5 -0.038 -0.959 0.838 0.00 0.00 +0.023 C BRANCH 53 54 ATOM 54 C UNK A 5 -1.341 -0.638 0.102 0.00 0.00 +0.115 C BRANCH 54 55 ATOM 55 N UNK A 5 -2.364 -1.626 0.434 0.00 0.00 -0.356 N ATOM 56 H UNK A 5 -2.431 -1.764 1.439 0.00 0.00 +0.162 HD BRANCH 55 57 ATOM 57 C UNK A 5 -3.536 -1.603 -0.242 0.00 0.00 +0.188 C ATOM 58 N UNK A 5 -3.718 -1.057 -1.387 0.00 0.00 -0.269 NA ATOM 59 H UNK A 5 -4.702 -1.189 -1.643 0.00 0.00 +0.190 HD BRANCH 57 60 ATOM 60 N UNK A 5 -4.536 -2.269 0.386 0.00 0.00 -0.370 N ATOM 61 H UNK A 5 -4.205 -2.887 1.125 0.00 0.00 +0.159 HD ATOM 62 H UNK A 5 -5.087 -2.821 -0.274 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 5.040 0.327 5.395 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C UNK A 5 6.257 0.625 4.536 0.00 0.00 -0.045 A ATOM 65 C UNK A 5 6.196 1.548 3.480 0.00 0.00 +0.005 A ATOM 66 C UNK A 5 7.319 1.805 2.689 0.00 0.00 +0.015 A ATOM 67 C UNK A 5 8.509 1.123 2.942 0.00 0.00 +0.018 A ATOM 68 BR UNK A 5 10.030 1.457 1.876 0.00 0.00 -0.050 Br ATOM 69 C UNK A 5 8.591 0.203 3.981 0.00 0.00 +0.015 A ATOM 70 C UNK A 5 7.463 -0.054 4.770 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 6.275 -3.041 2.159 0.00 0.00 +0.187 C BRANCH 71 72 ATOM 72 O UNK A 5 6.950 -4.053 1.415 0.00 0.00 -0.393 OA ATOM 73 H UNK A 5 7.427 -3.584 0.698 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 16 17 BRANCH 16 74 ATOM 74 CB GLU A 1 -3.738 -0.712 6.706 0.00 0.00 +0.127 C BRANCH 74 75 ATOM 75 CG GLU A 1 -2.368 -0.176 7.018 0.00 0.00 +0.213 C ATOM 76 OD1 GLU A 1 -1.455 -0.916 7.383 0.00 0.00 -0.276 OA ATOM 77 ND2 GLU A 1 -2.202 1.162 6.831 0.00 0.00 -0.329 N ATOM 78 HD21 GLU A 1 -2.988 1.759 6.586 0.00 0.00 +0.145 HD ATOM 79 HD22 GLU A 1 -1.294 1.569 7.021 0.00 0.00 +0.145 HD ENDBRANCH 74 75 ENDBRANCH 16 74 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 80 ATOM 80 CB GLU A 1 -5.973 0.862 2.094 0.00 0.00 +0.034 C BRANCH 80 82 ATOM 81 CD1 GLU A 1 -7.871 2.586 2.307 0.00 0.00 +0.007 C ATOM 82 CG GLU A 1 -7.367 1.193 2.682 0.00 0.00 -0.015 C ATOM 83 CD2 GLU A 1 -8.380 0.156 2.176 0.00 0.00 +0.007 C ENDBRANCH 80 82 ENDBRANCH 11 80 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 84 ATOM 84 CA GLU A 1 -1.427 6.874 0.244 0.00 0.00 +0.159 C BRANCH 84 85 ATOM 85 N GLU A 1 -0.588 6.740 1.438 0.00 0.00 -0.302 N ATOM 86 H GLU A 1 -1.104 6.766 2.324 0.00 0.00 +0.150 HD ATOM 87 C GLU A 1 0.562 6.011 1.569 0.00 0.00 +0.234 C ATOM 88 O GLU A 1 0.846 5.580 2.690 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 CA GLU A 1 1.493 5.771 0.353 0.00 0.00 +0.161 C BRANCH 89 90 ATOM 90 N GLU A 1 2.267 4.541 0.619 0.00 0.00 -0.302 N ATOM 91 H GLU A 1 2.701 4.532 1.536 0.00 0.00 +0.150 HD ATOM 92 C GLU A 1 2.928 3.732 -0.258 0.00 0.00 +0.234 C ATOM 93 O GLU A 1 3.957 3.166 0.138 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 CA GLU A 1 2.387 3.471 -1.691 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 N GLU A 1 3.166 2.321 -2.185 0.00 0.00 -0.302 N ATOM 96 H GLU A 1 4.156 2.384 -1.969 0.00 0.00 +0.150 HD ATOM 97 C GLU A 1 2.637 1.065 -2.373 0.00 0.00 +0.234 C ATOM 98 O GLU A 1 1.428 0.833 -2.313 0.00 0.00 -0.274 OA BRANCH 97 99 ATOM 99 CA GLU A 1 3.679 -0.011 -2.782 0.00 0.00 +0.159 C BRANCH 99 100 ATOM 100 N GLU A 1 2.999 -1.233 -3.223 0.00 0.00 -0.302 N ATOM 101 H GLU A 1 2.397 -1.123 -4.037 0.00 0.00 +0.150 HD ATOM 102 C UNK A 0 2.590 -2.244 -2.374 0.00 0.00 +0.237 C ATOM 103 O UNK A 0 2.889 -2.289 -1.182 0.00 0.00 -0.273 OA BRANCH 102 104 ATOM 104 C UNK A 0 1.838 -3.411 -3.081 0.00 0.00 +0.105 C ATOM 105 C UNK A 0 1.401 -4.443 -2.029 0.00 0.00 +0.041 C ATOM 106 C UNK A 0 2.829 -4.069 -4.057 0.00 0.00 +0.041 C BRANCH 104 107 ATOM 107 N UNK A 0 0.651 -2.852 -3.757 0.00 0.00 -0.300 N ATOM 108 H UNK A 0 0.181 -2.090 -3.275 0.00 0.00 +0.150 HD ATOM 109 C UNK A 0 -0.163 -3.646 -4.550 0.00 0.00 +0.234 C ATOM 110 O UNK A 0 0.203 -4.715 -5.027 0.00 0.00 -0.274 OA BRANCH 109 111 ATOM 111 C UNK A 0 -1.622 -3.185 -4.692 0.00 0.00 +0.163 C BRANCH 111 112 ATOM 112 N UNK A 0 -1.690 -1.735 -4.924 0.00 0.00 -0.302 N ATOM 113 H UNK A 0 -2.313 -1.215 -4.313 0.00 0.00 +0.150 HD ATOM 114 C UNK A 0 -1.511 -1.090 -6.113 0.00 0.00 +0.236 C ATOM 115 O UNK A 0 -1.981 0.048 -6.235 0.00 0.00 -0.274 OA BRANCH 114 116 ATOM 116 C UNK A 0 -0.728 -1.742 -7.287 0.00 0.00 +0.187 C BRANCH 116 117 ATOM 117 N UNK A 0 0.092 -0.638 -7.815 0.00 0.00 -0.301 N ATOM 118 H UNK A 0 -0.432 0.229 -7.945 0.00 0.00 +0.150 HD ATOM 119 C UNK A 0 1.394 -0.352 -7.545 0.00 0.00 +0.231 C ATOM 120 O UNK A 0 1.762 0.823 -7.624 0.00 0.00 -0.274 OA BRANCH 119 121 ATOM 121 C UNK A 0 2.378 -1.499 -7.212 0.00 0.00 +0.148 C BRANCH 121 122 ATOM 122 N UNK A 0 3.607 -0.952 -6.598 0.00 0.00 -0.320 NA ATOM 123 H UNK A 0 3.389 -0.066 -6.140 0.00 0.00 +0.119 HD ATOM 124 H UNK A 0 4.006 -1.603 -5.929 0.00 0.00 +0.119 HD ENDBRANCH 121 122 BRANCH 121 125 ATOM 125 C UNK A 0 2.719 -2.332 -8.443 0.00 0.00 +0.148 C BRANCH 125 126 ATOM 126 C UNK A 0 3.095 -1.476 -9.627 0.00 0.00 +0.307 C ATOM 127 O UNK A 0 4.150 -0.894 -9.807 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O UNK A 0 2.087 -1.339 -10.513 0.00 0.00 -0.481 OA ATOM 129 H UNK A 0 2.423 -0.680 -11.155 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 121 125 ENDBRANCH 119 121 ENDBRANCH 116 117 BRANCH 116 130 ATOM 130 C UNK A 0 -1.746 -2.259 -8.334 0.00 0.00 +0.141 C ATOM 131 C UNK A 0 -1.194 -2.391 -9.752 0.00 0.00 +0.040 C BRANCH 130 132 ATOM 132 O UNK A 0 -2.251 -3.547 -7.949 0.00 0.00 -0.390 OA ATOM 133 H UNK A 0 -1.585 -4.218 -8.181 0.00 0.00 +0.210 HD ENDBRANCH 130 132 ENDBRANCH 116 130 ENDBRANCH 114 116 ENDBRANCH 111 112 BRANCH 111 134 ATOM 134 C UNK A 0 -2.359 -3.609 -3.407 0.00 0.00 +0.069 C BRANCH 134 135 ATOM 135 C UNK A 0 -3.845 -3.770 -3.534 0.00 0.00 -0.020 A ATOM 136 C UNK A 0 -4.672 -4.501 -2.612 0.00 0.00 +0.003 A ATOM 137 C UNK A 0 -5.986 -4.439 -3.070 0.00 0.00 +0.047 A ATOM 138 C UNK A 0 -7.049 -5.059 -2.413 0.00 0.00 +0.026 A ATOM 139 C UNK A 0 -6.764 -5.733 -1.216 0.00 0.00 +0.002 A ATOM 140 C UNK A 0 -5.458 -5.816 -0.730 0.00 0.00 +0.001 A ATOM 141 N UNK A 0 -5.964 -3.715 -4.244 0.00 0.00 -0.360 N ATOM 142 H UNK A 0 -6.777 -3.533 -4.815 0.00 0.00 +0.165 HD ATOM 143 C UNK A 0 -4.408 -5.200 -1.416 0.00 0.00 +0.010 A ATOM 144 C UNK A 0 -4.693 -3.290 -4.516 0.00 0.00 +0.087 A ENDBRANCH 134 135 ENDBRANCH 111 134 ENDBRANCH 109 111 ENDBRANCH 104 107 ENDBRANCH 102 104 ENDBRANCH 99 100 BRANCH 99 145 ATOM 145 CB GLU A 1 4.779 -0.206 -1.721 0.00 0.00 +0.043 C BRANCH 145 146 ATOM 146 CG GLU A 1 5.824 -1.253 -2.123 0.00 0.00 +0.123 C BRANCH 146 147 ATOM 147 CD GLU A 1 6.770 -1.519 -0.973 0.00 0.00 +0.305 C ATOM 148 OE1 GLU A 1 6.928 -0.786 -0.011 0.00 0.00 -0.251 OA BRANCH 147 149 ATOM 149 OE2 GLU A 1 7.463 -2.677 -1.114 0.00 0.00 -0.481 OA ATOM 150 HE2 GLU A 1 7.286 -3.146 -1.954 0.00 0.00 +0.295 HD ENDBRANCH 147 149 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 99 145 ENDBRANCH 97 99 ENDBRANCH 94 95 BRANCH 94 151 ATOM 151 CB GLU A 1 2.579 4.652 -2.655 0.00 0.00 +0.034 C BRANCH 151 152 ATOM 152 CG GLU A 1 1.827 4.589 -4.008 0.00 0.00 -0.015 C ATOM 153 CD2 GLU A 1 2.384 3.548 -4.971 0.00 0.00 +0.007 C ATOM 154 CD1 GLU A 1 0.316 4.416 -3.836 0.00 0.00 +0.007 C ENDBRANCH 151 152 ENDBRANCH 94 151 ENDBRANCH 92 94 ENDBRANCH 89 90 BRANCH 89 155 ATOM 155 CB GLU A 1 2.474 6.963 0.131 0.00 0.00 +0.012 C ATOM 156 CG2 GLU A 1 1.801 8.148 -0.561 0.00 0.00 +0.009 C ATOM 157 CG1 GLU A 1 3.178 7.424 1.415 0.00 0.00 +0.009 C ENDBRANCH 89 155 ENDBRANCH 87 89 ENDBRANCH 84 85 BRANCH 84 158 ATOM 158 CB GLU A 1 -2.141 8.241 0.197 0.00 0.00 +0.043 C BRANCH 158 159 ATOM 159 CG GLU A 1 -3.180 8.464 1.295 0.00 0.00 +0.123 C BRANCH 159 160 ATOM 160 CD GLU A 1 -2.578 9.020 2.558 0.00 0.00 +0.305 C ATOM 161 OE1 GLU A 1 -2.508 10.197 2.867 0.00 0.00 -0.251 OA BRANCH 160 162 ATOM 162 OE2 GLU A 1 -2.057 8.061 3.357 0.00 0.00 -0.481 OA ATOM 163 HE2 GLU A 1 -1.679 8.565 4.109 0.00 0.00 +0.295 HD ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 84 158 ENDBRANCH 3 84 TORSDOF 66