REMARK Name = BDB056849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 1 -0.809 3.416 1.736 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N GLU A 1 1.112 3.943 3.186 0.00 0.00 -0.302 N ATOM 3 H GLU A 1 0.743 3.144 3.684 0.00 0.00 +0.150 HD ATOM 4 C GLU A 1 0.487 4.239 1.989 0.00 0.00 +0.234 C ATOM 5 O GLU A 1 0.821 5.192 1.290 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA GLU A 1 1.813 4.962 3.985 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C GLU A 1 3.275 5.312 3.596 0.00 0.00 +0.234 C ATOM 8 N GLU A 1 3.883 4.403 2.754 0.00 0.00 -0.302 N ATOM 9 H GLU A 1 3.247 4.101 2.021 0.00 0.00 +0.150 HD ATOM 10 O GLU A 1 3.883 6.227 4.153 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA GLU A 1 5.298 4.537 2.330 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 C GLU A 1 5.494 5.653 1.272 0.00 0.00 +0.234 C ATOM 13 N GLY A 2 6.686 5.780 0.608 0.00 0.00 -0.305 N ATOM 14 H GLY A 2 6.642 6.475 -0.133 0.00 0.00 +0.149 HD ATOM 15 O GLU A 1 4.569 6.404 0.958 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLY A 2 7.822 4.868 0.552 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C GLY A 2 8.175 4.497 -0.896 0.00 0.00 +0.231 C ATOM 18 N GLY A 3 8.180 3.150 -1.173 0.00 0.00 -0.305 N ATOM 19 H GLY A 3 7.824 2.508 -0.459 0.00 0.00 +0.149 HD ATOM 20 O GLY A 2 8.426 5.351 -1.744 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLY A 3 8.280 2.669 -2.541 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C GLY A 3 7.907 1.184 -2.663 0.00 0.00 +0.231 C ATOM 23 N GLY A 4 6.954 0.901 -3.622 0.00 0.00 -0.305 N ATOM 24 H GLY A 4 6.513 1.655 -4.146 0.00 0.00 +0.149 HD ATOM 25 O GLY A 3 8.387 0.306 -1.943 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA GLY A 4 6.339 -0.413 -3.699 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C GLY A 4 4.976 -0.345 -4.398 0.00 0.00 +0.231 C ATOM 28 N UNK A 5 4.143 -1.404 -4.126 0.00 0.00 -0.301 N ATOM 29 H UNK A 5 4.573 -2.240 -3.739 0.00 0.00 +0.150 HD ATOM 30 O GLY A 4 4.648 0.583 -5.137 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 5 2.928 -1.685 -4.908 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C UNK A 5 1.724 -0.782 -4.529 0.00 0.00 +0.236 C ATOM 33 N UNK A 5 1.963 0.568 -4.661 0.00 0.00 -0.302 N ATOM 34 H UNK A 5 2.889 0.802 -5.027 0.00 0.00 +0.150 HD ATOM 35 O UNK A 5 0.629 -1.239 -4.205 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 5 0.959 1.644 -4.786 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C UNK A 5 1.735 2.923 -4.409 0.00 0.00 +0.234 C ATOM 38 N UNK A 5 2.333 2.853 -3.172 0.00 0.00 -0.302 N ATOM 39 H UNK A 5 2.136 2.013 -2.638 0.00 0.00 +0.150 HD ATOM 40 O UNK A 5 1.807 3.916 -5.129 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 5 2.899 4.002 -2.470 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C UNK A 5 4.282 4.463 -2.994 0.00 0.00 +0.231 C ATOM 43 O UNK A 5 5.118 5.044 -2.305 0.00 0.00 -0.274 OA ATOM 44 N UNK A 5 4.529 4.283 -4.329 0.00 0.00 -0.328 N ATOM 45 H UNK A 5 5.329 4.797 -4.677 0.00 0.00 +0.145 HD ATOM 46 H UNK A 5 3.716 4.274 -4.944 0.00 0.00 +0.145 HD ENDBRANCH 41 42 BRANCH 41 47 ATOM 47 C UNK A 5 2.922 3.743 -0.953 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C UNK A 5 3.506 2.395 -0.482 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C UNK A 5 4.901 2.117 -1.000 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N UNK A 5 5.392 0.833 -0.530 0.00 0.00 -0.356 N ATOM 51 H UNK A 5 4.731 0.068 -0.579 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C UNK A 5 6.345 0.684 0.410 0.00 0.00 +0.188 C ATOM 53 N UNK A 5 6.912 1.651 1.031 0.00 0.00 -0.269 NA ATOM 54 H UNK A 5 7.609 1.290 1.693 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N UNK A 5 6.729 -0.596 0.529 0.00 0.00 -0.370 N ATOM 56 H UNK A 5 7.542 -0.710 1.124 0.00 0.00 +0.159 HD ATOM 57 H UNK A 5 7.011 -0.928 -0.393 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 58 ATOM 58 C UNK A 5 -0.299 1.512 -3.904 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C UNK A 5 -1.355 2.556 -4.186 0.00 0.00 -0.045 A ATOM 60 C UNK A 5 -2.438 2.261 -5.022 0.00 0.00 +0.005 A ATOM 61 C UNK A 5 -3.412 3.224 -5.299 0.00 0.00 +0.015 A ATOM 62 C UNK A 5 -3.302 4.495 -4.742 0.00 0.00 +0.018 A ATOM 63 BR UNK A 5 -4.613 5.803 -5.116 0.00 0.00 -0.050 Br ATOM 64 C UNK A 5 -2.232 4.807 -3.907 0.00 0.00 +0.015 A ATOM 65 C UNK A 5 -1.267 3.838 -3.622 0.00 0.00 +0.005 A ENDBRANCH 58 59 ENDBRANCH 36 58 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 66 ATOM 66 C UNK A 5 2.517 -3.153 -4.738 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 O UNK A 5 3.667 -4.006 -4.849 0.00 0.00 -0.393 OA ATOM 68 H UNK A 5 3.401 -4.853 -4.436 0.00 0.00 +0.209 HD ENDBRANCH 66 67 ENDBRANCH 31 66 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 69 ATOM 69 CB GLU A 1 6.293 4.583 3.498 0.00 0.00 +0.127 C BRANCH 69 70 ATOM 70 CG GLU A 1 6.655 3.188 3.938 0.00 0.00 +0.213 C ATOM 71 OD1 GLU A 1 7.806 2.754 3.922 0.00 0.00 -0.276 OA ATOM 72 ND2 GLU A 1 5.620 2.431 4.413 0.00 0.00 -0.329 N ATOM 73 HD21 GLU A 1 4.678 2.653 4.114 0.00 0.00 +0.145 HD ATOM 74 HD22 GLU A 1 5.822 1.454 4.581 0.00 0.00 +0.145 HD ENDBRANCH 69 70 ENDBRANCH 11 69 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 75 ATOM 75 CB GLU A 1 0.973 6.243 4.239 0.00 0.00 +0.034 C BRANCH 75 77 ATOM 76 CD1 GLU A 1 -0.948 5.080 5.467 0.00 0.00 +0.007 C ATOM 77 CG GLU A 1 0.058 6.225 5.483 0.00 0.00 -0.015 C ATOM 78 CD2 GLU A 1 0.856 6.230 6.786 0.00 0.00 +0.007 C ENDBRANCH 75 77 ENDBRANCH 6 75 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 79 ATOM 79 N GLU A 1 -0.634 1.967 1.907 0.00 0.00 -0.302 N ATOM 80 H GLU A 1 -1.345 1.476 2.443 0.00 0.00 +0.150 HD ATOM 81 C GLU A 1 -0.016 1.194 0.933 0.00 0.00 +0.234 C ATOM 82 O GLU A 1 0.528 1.685 -0.050 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA GLU A 1 -0.270 -0.323 1.088 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 N GLU A 1 -0.258 -0.787 2.474 0.00 0.00 -0.302 N ATOM 85 H GLU A 1 -0.918 -1.522 2.708 0.00 0.00 +0.150 HD ATOM 86 C GLU A 1 0.868 -0.711 3.278 0.00 0.00 +0.234 C ATOM 87 O GLU A 1 1.845 -0.034 2.970 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 CA GLU A 1 0.791 -1.593 4.564 0.00 0.00 +0.161 C BRANCH 88 89 ATOM 89 N GLU A 1 -0.459 -1.248 5.258 0.00 0.00 -0.302 N ATOM 90 H GLU A 1 -0.511 -0.299 5.593 0.00 0.00 +0.150 HD ATOM 91 C GLU A 1 -1.640 -1.864 4.907 0.00 0.00 +0.234 C ATOM 92 O GLU A 1 -1.646 -2.837 4.142 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA GLU A 1 -2.963 -1.295 5.490 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N GLU A 1 -4.026 -1.672 4.551 0.00 0.00 -0.302 N ATOM 95 H GLU A 1 -4.352 -2.627 4.655 0.00 0.00 +0.150 HD ATOM 96 C GLU A 1 -4.088 -1.161 3.263 0.00 0.00 +0.234 C ATOM 97 O GLU A 1 -3.344 -0.266 2.856 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA GLU A 1 -5.203 -1.790 2.401 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N GLU A 1 -4.894 -1.639 0.977 0.00 0.00 -0.302 N ATOM 100 H GLU A 1 -4.459 -0.770 0.685 0.00 0.00 +0.150 HD ATOM 101 C UNK A 0 -5.585 -2.405 0.053 0.00 0.00 +0.237 C ATOM 102 O UNK A 0 -6.141 -3.450 0.398 0.00 0.00 -0.273 OA BRANCH 101 103 ATOM 103 C UNK A 0 -5.602 -1.884 -1.421 0.00 0.00 +0.105 C ATOM 104 C UNK A 0 -6.725 -2.635 -2.165 0.00 0.00 +0.041 C ATOM 105 C UNK A 0 -5.930 -0.381 -1.406 0.00 0.00 +0.041 C BRANCH 103 106 ATOM 106 N UNK A 0 -4.309 -2.217 -2.054 0.00 0.00 -0.300 N ATOM 107 H UNK A 0 -3.902 -3.103 -1.765 0.00 0.00 +0.150 HD ATOM 108 C UNK A 0 -4.021 -1.805 -3.344 0.00 0.00 +0.234 C ATOM 109 O UNK A 0 -4.550 -0.811 -3.837 0.00 0.00 -0.274 OA BRANCH 108 110 ATOM 110 C UNK A 0 -3.168 -2.776 -4.214 0.00 0.00 +0.163 C BRANCH 110 111 ATOM 111 N UNK A 0 -2.091 -3.483 -3.487 0.00 0.00 -0.302 N ATOM 112 H UNK A 0 -1.344 -3.695 -4.149 0.00 0.00 +0.150 HD ATOM 113 C UNK A 0 -2.446 -4.627 -2.804 0.00 0.00 +0.236 C ATOM 114 O UNK A 0 -2.694 -4.573 -1.595 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 C UNK A 0 -2.437 -5.941 -3.604 0.00 0.00 +0.187 C BRANCH 115 116 ATOM 116 N UNK A 0 -3.395 -6.865 -2.998 0.00 0.00 -0.301 N ATOM 117 H UNK A 0 -3.155 -7.278 -2.105 0.00 0.00 +0.150 HD ATOM 118 C UNK A 0 -4.754 -6.694 -3.232 0.00 0.00 +0.230 C ATOM 119 O UNK A 0 -5.171 -5.781 -3.934 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 C UNK A 0 -5.644 -7.704 -2.472 0.00 0.00 +0.135 C ATOM 121 C UNK A 0 -7.123 -7.511 -2.781 0.00 0.00 +0.033 C BRANCH 120 122 ATOM 122 N UNK A 0 -5.244 -9.079 -2.817 0.00 0.00 -0.320 NA ATOM 123 H UNK A 0 -4.269 -9.243 -2.573 0.00 0.00 +0.119 HD ATOM 124 H UNK A 0 -5.809 -9.750 -2.296 0.00 0.00 +0.119 HD ENDBRANCH 120 122 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 125 ATOM 125 C UNK A 0 -1.016 -6.535 -3.642 0.00 0.00 +0.141 C ATOM 126 C UNK A 0 -0.917 -7.639 -4.692 0.00 0.00 +0.040 C BRANCH 125 127 ATOM 127 O UNK A 0 -0.047 -5.539 -3.973 0.00 0.00 -0.390 OA ATOM 128 H UNK A 0 0.404 -5.293 -3.132 0.00 0.00 +0.210 HD ENDBRANCH 125 127 ENDBRANCH 115 125 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 129 ATOM 129 C UNK A 0 -2.648 -1.980 -5.434 0.00 0.00 +0.069 C BRANCH 129 130 ATOM 130 C UNK A 0 -1.924 -2.780 -6.482 0.00 0.00 -0.020 A ATOM 131 C UNK A 0 -0.830 -2.307 -7.280 0.00 0.00 +0.003 A ATOM 132 C UNK A 0 -0.410 -3.363 -8.092 0.00 0.00 +0.047 A ATOM 133 C UNK A 0 0.678 -3.261 -8.967 0.00 0.00 +0.026 A ATOM 134 C UNK A 0 1.353 -2.038 -9.027 0.00 0.00 +0.002 A ATOM 135 C UNK A 0 0.931 -0.953 -8.260 0.00 0.00 +0.001 A ATOM 136 N UNK A 0 -1.268 -4.410 -7.858 0.00 0.00 -0.360 N ATOM 137 H UNK A 0 -1.218 -5.305 -8.330 0.00 0.00 +0.165 HD ATOM 138 C UNK A 0 -0.152 -1.076 -7.386 0.00 0.00 +0.010 A ATOM 139 C UNK A 0 -2.214 -4.052 -6.928 0.00 0.00 +0.087 A ENDBRANCH 129 130 ENDBRANCH 110 129 ENDBRANCH 108 110 ENDBRANCH 103 106 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 140 ATOM 140 CB GLU A 1 -6.562 -1.131 2.718 0.00 0.00 +0.043 C BRANCH 140 141 ATOM 141 CG GLU A 1 -7.211 -1.653 4.001 0.00 0.00 +0.123 C BRANCH 141 142 ATOM 142 CD GLU A 1 -7.355 -0.590 5.060 0.00 0.00 +0.305 C ATOM 143 OE1 GLU A 1 -7.514 0.605 4.890 0.00 0.00 -0.251 OA BRANCH 142 144 ATOM 144 OE2 GLU A 1 -7.360 -1.113 6.300 0.00 0.00 -0.481 OA ATOM 145 HE2 GLU A 1 -7.644 -0.372 6.877 0.00 0.00 +0.295 HD ENDBRANCH 142 144 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 98 140 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 146 ATOM 146 CB GLU A 1 -2.987 0.209 5.806 0.00 0.00 +0.034 C BRANCH 146 147 ATOM 147 CG GLU A 1 -2.580 0.534 7.263 0.00 0.00 -0.015 C ATOM 148 CD2 GLU A 1 -2.258 2.024 7.391 0.00 0.00 +0.007 C ATOM 149 CD1 GLU A 1 -3.687 0.161 8.253 0.00 0.00 +0.007 C ENDBRANCH 146 147 ENDBRANCH 93 146 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 150 ATOM 150 CB GLU A 1 2.026 -1.417 5.479 0.00 0.00 +0.012 C ATOM 151 CG2 GLU A 1 3.276 -2.047 4.855 0.00 0.00 +0.009 C ATOM 152 CG1 GLU A 1 1.807 -2.052 6.859 0.00 0.00 +0.009 C ENDBRANCH 88 150 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 153 ATOM 153 CB GLU A 1 0.597 -1.192 0.168 0.00 0.00 +0.043 C BRANCH 153 154 ATOM 154 CG GLU A 1 -0.045 -2.573 -0.016 0.00 0.00 +0.123 C BRANCH 154 155 ATOM 155 CD GLU A 1 0.783 -3.502 -0.862 0.00 0.00 +0.305 C ATOM 156 OE1 GLU A 1 1.952 -3.341 -1.171 0.00 0.00 -0.251 OA BRANCH 155 157 ATOM 157 OE2 GLU A 1 0.089 -4.606 -1.236 0.00 0.00 -0.481 OA ATOM 158 HE2 GLU A 1 -0.843 -4.570 -0.914 0.00 0.00 +0.295 HD ENDBRANCH 155 157 ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 83 153 ENDBRANCH 81 83 ENDBRANCH 1 79 BRANCH 1 159 ATOM 159 CB GLU A 1 -1.459 3.813 0.411 0.00 0.00 +0.152 C BRANCH 159 160 ATOM 160 CG GLU A 1 -2.158 5.137 0.555 0.00 0.00 +0.307 C ATOM 161 OD1 GLU A 1 -2.412 5.727 1.589 0.00 0.00 -0.251 OA BRANCH 160 162 ATOM 162 OD2 GLU A 1 -2.565 5.627 -0.637 0.00 0.00 -0.481 OA ATOM 163 HD2 GLU A 1 -2.994 6.483 -0.420 0.00 0.00 +0.295 HD ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 1 159 TORSDOF 66