REMARK Name = BDB056844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N GLU A 1 -1.839 6.276 0.294 0.00 0.00 -0.302 N ATOM 2 H GLU A 1 -1.071 5.662 0.512 0.00 0.00 +0.150 HD ATOM 3 C GLU A 1 -1.543 7.626 0.234 0.00 0.00 +0.234 C ATOM 4 O GLU A 1 -2.349 8.497 -0.071 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA GLU A 1 -3.104 5.638 -0.091 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N GLU A 1 -3.446 3.403 0.896 0.00 0.00 -0.302 N ATOM 7 H GLU A 1 -3.002 3.051 0.056 0.00 0.00 +0.150 HD ATOM 8 C GLU A 1 -3.578 4.765 1.095 0.00 0.00 +0.234 C ATOM 9 O GLU A 1 -3.984 5.229 2.158 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 1 -3.972 2.422 1.840 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C GLU A 1 -3.228 2.476 3.193 0.00 0.00 +0.234 C ATOM 12 N GLU A 1 -1.852 2.466 3.046 0.00 0.00 -0.302 N ATOM 13 H GLU A 1 -1.509 2.514 2.090 0.00 0.00 +0.150 HD ATOM 14 O GLU A 1 -3.794 2.395 4.279 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA GLU A 1 -0.846 2.362 4.106 0.00 0.00 +0.168 C BRANCH 15 16 ATOM 16 C GLU A 1 -0.203 3.709 4.505 0.00 0.00 +0.234 C ATOM 17 N GLY A 2 -0.806 4.625 5.303 0.00 0.00 -0.305 N ATOM 18 H GLY A 2 -0.225 5.428 5.504 0.00 0.00 +0.149 HD ATOM 19 O GLU A 1 0.926 3.969 4.074 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA GLY A 2 -2.183 4.737 5.760 0.00 0.00 +0.200 C BRANCH 20 21 ATOM 21 C GLY A 2 -2.419 4.008 7.084 0.00 0.00 +0.231 C ATOM 22 N GLY A 3 -3.493 3.154 7.088 0.00 0.00 -0.305 N ATOM 23 H GLY A 3 -3.974 2.954 6.206 0.00 0.00 +0.149 HD ATOM 24 O GLY A 2 -1.693 4.179 8.063 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 CA GLY A 3 -3.709 2.237 8.193 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 C GLY A 3 -4.429 0.989 7.692 0.00 0.00 +0.231 C ATOM 27 N GLY A 4 -3.610 -0.054 7.329 0.00 0.00 -0.305 N ATOM 28 H GLY A 4 -2.600 -0.011 7.508 0.00 0.00 +0.149 HD ATOM 29 O GLY A 3 -5.644 0.966 7.511 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 CA GLY A 4 -4.154 -1.227 6.683 0.00 0.00 +0.200 C BRANCH 30 31 ATOM 31 C GLY A 4 -3.071 -2.102 6.055 0.00 0.00 +0.231 C ATOM 32 N UNK A 5 -3.548 -3.090 5.231 0.00 0.00 -0.301 N ATOM 33 H UNK A 5 -4.541 -3.312 5.225 0.00 0.00 +0.150 HD ATOM 34 O GLY A 4 -1.866 -1.941 6.254 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C UNK A 5 -2.670 -4.118 4.675 0.00 0.00 +0.184 C BRANCH 35 36 ATOM 36 C UNK A 5 -3.214 -4.559 3.308 0.00 0.00 +0.236 C ATOM 37 N UNK A 5 -2.260 -5.056 2.449 0.00 0.00 -0.302 N ATOM 38 H UNK A 5 -1.271 -5.009 2.682 0.00 0.00 +0.150 HD ATOM 39 O UNK A 5 -4.405 -4.518 2.999 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C UNK A 5 -2.599 -5.624 1.145 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 C UNK A 5 -1.329 -6.356 0.665 0.00 0.00 +0.234 C ATOM 42 N UNK A 5 -1.539 -7.401 -0.195 0.00 0.00 -0.302 N ATOM 43 H UNK A 5 -2.493 -7.692 -0.385 0.00 0.00 +0.150 HD ATOM 44 O UNK A 5 -0.207 -5.985 1.010 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C UNK A 5 -0.476 -8.208 -0.803 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 C UNK A 5 0.094 -9.177 0.244 0.00 0.00 +0.231 C ATOM 47 O UNK A 5 -0.268 -10.350 0.320 0.00 0.00 -0.274 OA ATOM 48 N UNK A 5 0.952 -8.660 1.169 0.00 0.00 -0.328 N ATOM 49 H UNK A 5 1.295 -9.263 1.899 0.00 0.00 +0.145 HD ATOM 50 H UNK A 5 1.120 -7.654 1.262 0.00 0.00 +0.145 HD ENDBRANCH 45 46 BRANCH 45 51 ATOM 51 C UNK A 5 0.563 -7.371 -1.559 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C UNK A 5 1.488 -8.203 -2.467 0.00 0.00 +0.023 C BRANCH 52 53 ATOM 53 C UNK A 5 2.787 -8.640 -1.778 0.00 0.00 +0.115 C BRANCH 53 54 ATOM 54 N UNK A 5 3.937 -7.970 -2.369 0.00 0.00 -0.356 N ATOM 55 H UNK A 5 4.600 -7.614 -1.690 0.00 0.00 +0.162 HD BRANCH 54 56 ATOM 56 C UNK A 5 4.439 -8.309 -3.576 0.00 0.00 +0.188 C ATOM 57 N UNK A 5 3.800 -8.958 -4.481 0.00 0.00 -0.269 NA ATOM 58 H UNK A 5 4.380 -9.058 -5.315 0.00 0.00 +0.190 HD BRANCH 56 59 ATOM 59 N UNK A 5 5.666 -7.785 -3.781 0.00 0.00 -0.370 N ATOM 60 H UNK A 5 5.998 -7.875 -4.735 0.00 0.00 +0.159 HD ATOM 61 H UNK A 5 5.732 -6.822 -3.474 0.00 0.00 +0.159 HD ENDBRANCH 56 59 ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 62 ATOM 62 C UNK A 5 -3.013 -4.544 0.134 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 C UNK A 5 -3.587 -5.103 -1.147 0.00 0.00 -0.045 A ATOM 64 C UNK A 5 -2.823 -5.127 -2.324 0.00 0.00 +0.005 A ATOM 65 C UNK A 5 -3.356 -5.637 -3.508 0.00 0.00 +0.015 A ATOM 66 C UNK A 5 -4.656 -6.135 -3.521 0.00 0.00 +0.018 A ATOM 67 BR UNK A 5 -5.387 -6.818 -5.126 0.00 0.00 -0.050 Br ATOM 68 C UNK A 5 -5.426 -6.126 -2.359 0.00 0.00 +0.015 A ATOM 69 C UNK A 5 -4.893 -5.606 -1.175 0.00 0.00 +0.005 A ENDBRANCH 62 63 ENDBRANCH 40 62 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 70 ATOM 70 C UNK A 5 -2.571 -5.327 5.611 0.00 0.00 +0.187 C BRANCH 70 71 ATOM 71 O UNK A 5 -3.869 -5.754 6.030 0.00 0.00 -0.393 OA ATOM 72 H UNK A 5 -3.765 -6.544 6.585 0.00 0.00 +0.209 HD ENDBRANCH 70 71 ENDBRANCH 35 70 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 73 ATOM 73 CB GLU A 1 -1.173 1.375 5.212 0.00 0.00 +0.127 C BRANCH 73 74 ATOM 74 CG GLU A 1 -0.244 1.262 6.394 0.00 0.00 +0.213 C ATOM 75 OD1 GLU A 1 -0.632 0.808 7.474 0.00 0.00 -0.276 OA ATOM 76 ND2 GLU A 1 1.051 1.633 6.260 0.00 0.00 -0.329 N ATOM 77 HD21 GLU A 1 1.524 1.714 5.368 0.00 0.00 +0.145 HD ATOM 78 HD22 GLU A 1 1.636 1.362 7.043 0.00 0.00 +0.145 HD ENDBRANCH 73 74 ENDBRANCH 15 73 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 79 ATOM 79 CB GLU A 1 -5.499 2.453 1.994 0.00 0.00 +0.034 C BRANCH 79 81 ATOM 80 CD1 GLU A 1 -7.789 2.217 0.981 0.00 0.00 +0.007 C ATOM 81 CG GLU A 1 -6.285 2.206 0.685 0.00 0.00 -0.015 C ATOM 82 CD2 GLU A 1 -5.909 0.885 0.011 0.00 0.00 +0.007 C ENDBRANCH 79 81 ENDBRANCH 10 79 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 83 ATOM 83 CB GLU A 1 -4.285 6.513 -0.505 0.00 0.00 +0.152 C BRANCH 83 84 ATOM 84 CG GLU A 1 -4.159 6.957 -1.935 0.00 0.00 +0.307 C ATOM 85 OD1 GLU A 1 -3.541 6.386 -2.818 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 OD2 GLU A 1 -4.913 8.039 -2.206 0.00 0.00 -0.481 OA ATOM 87 HD2 GLU A 1 -4.740 8.247 -3.143 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 5 83 ENDBRANCH 1 5 BRANCH 3 88 ATOM 88 CA GLU A 1 -0.121 7.993 0.726 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 N GLU A 1 0.846 7.040 0.167 0.00 0.00 -0.302 N ATOM 90 H GLU A 1 1.568 6.715 0.800 0.00 0.00 +0.150 HD ATOM 91 C GLU A 1 1.267 7.173 -1.151 0.00 0.00 +0.234 C ATOM 92 O GLU A 1 0.832 8.028 -1.915 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA GLU A 1 2.408 6.207 -1.547 0.00 0.00 +0.161 C BRANCH 93 94 ATOM 94 N GLU A 1 2.195 4.975 -0.784 0.00 0.00 -0.302 N ATOM 95 H GLU A 1 1.336 4.957 -0.244 0.00 0.00 +0.150 HD ATOM 96 C GLU A 1 2.613 3.724 -1.179 0.00 0.00 +0.234 C ATOM 97 O GLU A 1 3.426 3.502 -2.067 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA GLU A 1 1.882 2.592 -0.435 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N GLU A 1 0.448 2.830 -0.711 0.00 0.00 -0.302 N ATOM 100 H GLU A 1 0.364 3.159 -1.667 0.00 0.00 +0.150 HD ATOM 101 C GLU A 1 -0.402 1.739 -0.587 0.00 0.00 +0.234 C ATOM 102 O GLU A 1 -1.069 1.589 0.433 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA GLU A 1 -0.343 0.704 -1.753 0.00 0.00 +0.159 C BRANCH 103 104 ATOM 104 N GLU A 1 0.311 1.220 -2.955 0.00 0.00 -0.302 N ATOM 105 H GLU A 1 0.838 0.531 -3.498 0.00 0.00 +0.150 HD ATOM 106 C UNK A 0 -0.270 2.209 -3.732 0.00 0.00 +0.237 C ATOM 107 O UNK A 0 -1.229 2.849 -3.302 0.00 0.00 -0.273 OA BRANCH 106 108 ATOM 108 C UNK A 0 0.449 2.546 -5.070 0.00 0.00 +0.105 C ATOM 109 C UNK A 0 1.038 3.961 -4.921 0.00 0.00 +0.041 C ATOM 110 C UNK A 0 -0.593 2.568 -6.194 0.00 0.00 +0.041 C BRANCH 108 111 ATOM 111 N UNK A 0 1.577 1.630 -5.311 0.00 0.00 -0.300 N ATOM 112 H UNK A 0 2.419 1.790 -4.760 0.00 0.00 +0.150 HD ATOM 113 C UNK A 0 1.527 0.410 -5.957 0.00 0.00 +0.234 C ATOM 114 O UNK A 0 0.527 -0.028 -6.516 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 C UNK A 0 2.889 -0.303 -6.049 0.00 0.00 +0.163 C BRANCH 115 116 ATOM 116 N UNK A 0 3.581 -0.259 -4.750 0.00 0.00 -0.302 N ATOM 117 H UNK A 0 4.589 -0.114 -4.784 0.00 0.00 +0.150 HD ATOM 118 C UNK A 0 3.128 -0.992 -3.680 0.00 0.00 +0.236 C ATOM 119 O UNK A 0 1.919 -1.214 -3.527 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 C UNK A 0 4.166 -1.552 -2.666 0.00 0.00 +0.187 C BRANCH 120 121 ATOM 121 N UNK A 0 3.458 -1.583 -1.370 0.00 0.00 -0.301 N ATOM 122 H UNK A 0 2.451 -1.581 -1.455 0.00 0.00 +0.150 HD ATOM 123 C UNK A 0 3.987 -2.264 -0.291 0.00 0.00 +0.231 C ATOM 124 O UNK A 0 5.169 -2.617 -0.259 0.00 0.00 -0.274 OA BRANCH 123 125 ATOM 125 C UNK A 0 3.007 -2.503 0.881 0.00 0.00 +0.148 C BRANCH 125 126 ATOM 126 N UNK A 0 3.611 -2.034 2.136 0.00 0.00 -0.320 NA ATOM 127 H UNK A 0 4.541 -2.474 2.203 0.00 0.00 +0.119 HD ATOM 128 H UNK A 0 3.090 -2.396 2.933 0.00 0.00 +0.119 HD ENDBRANCH 125 126 BRANCH 125 129 ATOM 129 C UNK A 0 2.488 -3.946 0.882 0.00 0.00 +0.148 C BRANCH 129 130 ATOM 130 C UNK A 0 3.388 -5.041 1.387 0.00 0.00 +0.307 C ATOM 131 O UNK A 0 3.034 -6.196 1.585 0.00 0.00 -0.251 OA BRANCH 130 132 ATOM 132 O UNK A 0 4.641 -4.674 1.691 0.00 0.00 -0.481 OA ATOM 133 H UNK A 0 5.091 -5.494 1.981 0.00 0.00 +0.295 HD ENDBRANCH 130 132 ENDBRANCH 129 130 ENDBRANCH 125 129 ENDBRANCH 123 125 ENDBRANCH 120 121 BRANCH 120 134 ATOM 134 C UNK A 0 5.550 -0.860 -2.628 0.00 0.00 +0.141 C ATOM 135 C UNK A 0 6.538 -1.617 -3.521 0.00 0.00 +0.040 C BRANCH 134 136 ATOM 136 O UNK A 0 5.507 0.495 -3.086 0.00 0.00 -0.390 OA ATOM 137 H UNK A 0 5.227 1.050 -2.333 0.00 0.00 +0.210 HD ENDBRANCH 134 136 ENDBRANCH 120 134 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 138 ATOM 138 C UNK A 0 3.699 0.385 -7.164 0.00 0.00 +0.069 C BRANCH 138 139 ATOM 139 C UNK A 0 5.099 -0.134 -7.305 0.00 0.00 -0.020 A ATOM 140 C UNK A 0 5.511 -1.351 -7.935 0.00 0.00 +0.003 A ATOM 141 C UNK A 0 6.899 -1.437 -7.814 0.00 0.00 +0.047 A ATOM 142 C UNK A 0 7.639 -2.515 -8.312 0.00 0.00 +0.026 A ATOM 143 C UNK A 0 6.940 -3.540 -8.955 0.00 0.00 +0.002 A ATOM 144 C UNK A 0 5.554 -3.484 -9.095 0.00 0.00 +0.001 A ATOM 145 N UNK A 0 7.322 -0.299 -7.165 0.00 0.00 -0.360 N ATOM 146 H UNK A 0 8.290 -0.087 -6.954 0.00 0.00 +0.165 HD ATOM 147 C UNK A 0 4.828 -2.395 -8.594 0.00 0.00 +0.010 A ATOM 148 C UNK A 0 6.245 0.480 -6.837 0.00 0.00 +0.087 A ENDBRANCH 138 139 ENDBRANCH 115 138 ENDBRANCH 113 115 ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 103 104 BRANCH 103 149 ATOM 149 CB GLU A 1 -1.715 0.071 -2.004 0.00 0.00 +0.043 C BRANCH 149 150 ATOM 150 CG GLU A 1 -1.653 -1.035 -3.058 0.00 0.00 +0.123 C BRANCH 150 151 ATOM 151 CD GLU A 1 -2.974 -1.722 -3.284 0.00 0.00 +0.305 C ATOM 152 OE1 GLU A 1 -3.336 -2.220 -4.337 0.00 0.00 -0.251 OA BRANCH 151 153 ATOM 153 OE2 GLU A 1 -3.714 -1.858 -2.172 0.00 0.00 -0.481 OA ATOM 154 HE2 GLU A 1 -4.457 -2.430 -2.451 0.00 0.00 +0.295 HD ENDBRANCH 151 153 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 103 149 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 155 ATOM 155 CB GLU A 1 2.190 2.598 1.068 0.00 0.00 +0.034 C BRANCH 155 156 ATOM 156 CG GLU A 1 3.262 1.573 1.470 0.00 0.00 -0.015 C ATOM 157 CD2 GLU A 1 4.608 1.809 0.784 0.00 0.00 +0.007 C ATOM 158 CD1 GLU A 1 3.454 1.572 2.987 0.00 0.00 +0.007 C ENDBRANCH 155 156 ENDBRANCH 98 155 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 159 ATOM 159 CB GLU A 1 3.780 6.894 -1.341 0.00 0.00 +0.012 C ATOM 160 CG2 GLU A 1 4.381 6.702 0.052 0.00 0.00 +0.009 C ATOM 161 CG1 GLU A 1 4.793 6.473 -2.406 0.00 0.00 +0.009 C ENDBRANCH 93 159 ENDBRANCH 91 93 ENDBRANCH 88 89 BRANCH 88 162 ATOM 162 CB GLU A 1 -0.008 7.961 2.259 0.00 0.00 +0.043 C BRANCH 162 163 ATOM 163 CG GLU A 1 -0.919 8.964 2.975 0.00 0.00 +0.123 C BRANCH 163 164 ATOM 164 CD GLU A 1 -1.979 8.255 3.774 0.00 0.00 +0.305 C ATOM 165 OE1 GLU A 1 -2.132 8.355 4.983 0.00 0.00 -0.251 OA BRANCH 164 166 ATOM 166 OE2 GLU A 1 -2.738 7.471 3.002 0.00 0.00 -0.481 OA ATOM 167 HE2 GLU A 1 -3.421 7.021 3.545 0.00 0.00 +0.295 HD ENDBRANCH 164 166 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 88 162 ENDBRANCH 3 88 TORSDOF 69