REMARK Name = BDB060475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 7 2.147 4.201 4.793 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 7 2.176 4.664 3.414 0.00 0.00 -0.302 N ATOM 3 H UNK A 7 2.318 3.958 2.696 0.00 0.00 +0.150 HD ATOM 4 C UNK A 7 2.353 5.986 3.068 0.00 0.00 +0.234 C ATOM 5 O UNK A 7 2.471 6.880 3.900 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 7 2.422 6.210 1.544 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N UNK A 7 1.253 5.527 0.960 0.00 0.00 -0.302 N ATOM 8 H UNK A 7 0.352 5.639 1.430 0.00 0.00 +0.150 HD ATOM 9 C UNK A 7 1.385 4.484 0.080 0.00 0.00 +0.236 C ATOM 10 O UNK A 7 2.474 4.186 -0.426 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 7 0.079 3.766 -0.331 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 N UNK A 7 0.487 2.604 -1.115 0.00 0.00 -0.301 N ATOM 13 H UNK A 7 1.456 2.311 -0.990 0.00 0.00 +0.150 HD ATOM 14 C PHE A 6 -0.199 2.158 -2.221 0.00 0.00 +0.234 C ATOM 15 O PHE A 6 -1.327 2.550 -2.526 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA PHE A 6 0.639 1.186 -3.084 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N PHE A 6 -0.168 0.326 -3.951 0.00 0.00 -0.302 N ATOM 18 H PHE A 6 -0.515 0.728 -4.826 0.00 0.00 +0.150 HD ATOM 19 C THR A 5 -0.877 -0.726 -3.413 0.00 0.00 +0.236 C ATOM 20 O THR A 5 -1.053 -0.828 -2.199 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA THR A 5 -1.551 -1.675 -4.419 0.00 0.00 +0.187 C BRANCH 21 22 ATOM 22 N THR A 5 -2.705 -0.960 -4.982 0.00 0.00 -0.300 N ATOM 23 H THR A 5 -2.757 0.039 -4.830 0.00 0.00 +0.150 HD ATOM 24 C GLU A 4 -3.790 -1.646 -5.484 0.00 0.00 +0.234 C ATOM 25 O GLU A 4 -3.753 -2.856 -5.703 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 CA GLU A 4 -4.978 -0.757 -5.895 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 N GLU A 4 -4.765 -0.434 -7.307 0.00 0.00 -0.302 N ATOM 28 H GLU A 4 -4.685 -1.242 -7.921 0.00 0.00 +0.150 HD ATOM 29 C GLN A 3 -4.085 0.628 -7.829 0.00 0.00 +0.234 C ATOM 30 O GLN A 3 -3.574 0.503 -8.946 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 CA GLN A 3 -4.029 1.964 -7.057 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N GLN A 3 -2.857 2.677 -7.555 0.00 0.00 -0.302 N ATOM 33 H GLN A 3 -2.899 2.978 -8.533 0.00 0.00 +0.150 HD ATOM 34 C SER A 2 -1.591 2.469 -7.058 0.00 0.00 +0.236 C ATOM 35 O SER A 2 -1.368 1.743 -6.083 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 CA SER A 2 -0.466 3.114 -7.892 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 N SER A 2 -0.068 2.194 -8.955 0.00 0.00 -0.301 N ATOM 38 H SER A 2 -0.808 1.692 -9.438 0.00 0.00 +0.150 HD ATOM 39 C LEU A 1 1.154 2.334 -9.570 0.00 0.00 +0.231 C ATOM 40 O LEU A 1 1.976 3.172 -9.198 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 CA LEU A 1 1.409 1.387 -10.760 0.00 0.00 +0.138 C BRANCH 41 42 ATOM 42 N LEU A 1 2.658 1.770 -11.455 0.00 0.00 -0.320 NA ATOM 43 H1 LEU A 1 2.531 2.716 -11.815 0.00 0.00 +0.119 HD ATOM 44 H2 LEU A 1 3.377 1.899 -10.737 0.00 0.00 +0.119 HD ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 CB LEU A 1 1.384 -0.109 -10.396 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 CG LEU A 1 2.260 -0.667 -9.253 0.00 0.00 -0.015 C ATOM 47 CD2 LEU A 1 3.750 -0.394 -9.392 0.00 0.00 +0.007 C ATOM 48 CD1 LEU A 1 1.776 -0.253 -7.864 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 CB SER A 2 -0.854 4.499 -8.445 0.00 0.00 +0.187 C BRANCH 49 50 ATOM 50 OG SER A 2 -1.858 4.383 -9.469 0.00 0.00 -0.393 OA ATOM 51 H SER A 2 -2.020 5.289 -9.786 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 52 ATOM 52 CB GLN A 3 -5.280 2.804 -7.332 0.00 0.00 +0.041 C BRANCH 52 53 ATOM 53 CG GLN A 3 -6.406 2.576 -6.325 0.00 0.00 +0.098 C BRANCH 53 54 ATOM 54 CD GLN A 3 -7.543 3.546 -6.554 0.00 0.00 +0.211 C ATOM 55 OE1 GLN A 3 -7.734 4.164 -7.594 0.00 0.00 -0.276 OA ATOM 56 NE2 GLN A 3 -8.379 3.700 -5.486 0.00 0.00 -0.329 N ATOM 57 HE21 GLN A 3 -9.192 4.288 -5.634 0.00 0.00 +0.145 HD ATOM 58 HE22 GLN A 3 -8.425 3.020 -4.740 0.00 0.00 +0.145 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 31 52 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 59 ATOM 59 CB GLU A 4 -6.316 -1.485 -5.738 0.00 0.00 +0.043 C BRANCH 59 60 ATOM 60 CG GLU A 4 -6.607 -1.871 -4.288 0.00 0.00 +0.123 C BRANCH 60 61 ATOM 61 CD GLU A 4 -8.060 -2.197 -4.082 0.00 0.00 +0.305 C ATOM 62 OE1 GLU A 4 -9.011 -1.637 -4.604 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 OE2 GLU A 4 -8.247 -3.173 -3.174 0.00 0.00 -0.481 OA ATOM 64 HE2 GLU A 4 -9.220 -3.278 -3.122 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 26 59 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 65 ATOM 65 CB THR A 5 -0.564 -2.193 -5.487 0.00 0.00 +0.141 C ATOM 66 CG2 THR A 5 0.610 -2.944 -4.863 0.00 0.00 +0.040 C BRANCH 65 67 ATOM 67 OG1 THR A 5 -1.162 -3.099 -6.422 0.00 0.00 -0.390 OA ATOM 68 HG1 THR A 5 -2.103 -3.232 -6.173 0.00 0.00 +0.210 HD ENDBRANCH 65 67 ENDBRANCH 21 65 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 69 ATOM 69 CB PHE A 6 1.657 2.012 -3.903 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 CG PHE A 6 3.071 1.495 -3.765 0.00 0.00 -0.045 A ATOM 71 CD2 PHE A 6 3.449 0.287 -4.360 0.00 0.00 +0.004 A ATOM 72 CE2 PHE A 6 4.755 -0.192 -4.224 0.00 0.00 +0.000 A ATOM 73 CZ PHE A 6 5.690 0.534 -3.492 0.00 0.00 +0.000 A ATOM 74 CE1 PHE A 6 5.319 1.732 -2.883 0.00 0.00 +0.000 A ATOM 75 CD1 PHE A 6 4.015 2.210 -3.013 0.00 0.00 +0.004 A ENDBRANCH 69 70 ENDBRANCH 16 69 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 76 ATOM 76 C UNK A 7 -0.754 3.373 0.894 0.00 0.00 +0.187 C BRANCH 76 77 ATOM 77 O UNK A 7 -1.405 4.528 1.437 0.00 0.00 -0.393 OA ATOM 78 H UNK A 7 -2.269 4.596 0.986 0.00 0.00 +0.209 HD ENDBRANCH 76 77 ENDBRANCH 11 76 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 79 ATOM 79 C UNK A 7 2.435 7.693 1.186 0.00 0.00 +0.152 C BRANCH 79 80 ATOM 80 C UNK A 7 3.841 8.196 1.010 0.00 0.00 +0.307 C ATOM 81 O UNK A 7 4.219 8.927 0.110 0.00 0.00 -0.251 OA BRANCH 80 82 ATOM 82 O UNK A 7 4.689 7.805 1.974 0.00 0.00 -0.481 OA ATOM 83 H UNK A 7 5.530 8.270 1.784 0.00 0.00 +0.295 HD ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 6 79 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 84 ATOM 84 C UNK A 7 3.120 3.008 4.871 0.00 0.00 +0.234 C ATOM 85 N UNK A 7 3.539 2.676 6.143 0.00 0.00 -0.302 N ATOM 86 H UNK A 7 3.028 3.047 6.938 0.00 0.00 +0.150 HD ATOM 87 O UNK A 7 3.450 2.355 3.879 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 C UNK A 7 4.307 1.452 6.349 0.00 0.00 +0.163 C BRANCH 88 89 ATOM 89 C UNK A 7 3.309 0.287 6.414 0.00 0.00 +0.234 C ATOM 90 N UNK A 7 3.499 -0.699 5.465 0.00 0.00 -0.302 N ATOM 91 H UNK A 7 4.303 -0.608 4.848 0.00 0.00 +0.150 HD ATOM 92 O UNK A 7 2.416 0.206 7.244 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 C UNK A 7 2.969 -2.070 5.636 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 C UNK A 7 1.470 -2.242 5.274 0.00 0.00 +0.234 C ATOM 95 N UNK A 7 0.750 -1.084 5.143 0.00 0.00 -0.302 N ATOM 96 H UNK A 7 1.283 -0.223 5.139 0.00 0.00 +0.150 HD ATOM 97 O UNK A 7 0.952 -3.352 5.126 0.00 0.00 -0.274 OA BRANCH 95 98 ATOM 98 C UNK A 7 -0.588 -1.041 4.543 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 C UNK A 7 -0.289 -0.891 3.034 0.00 0.00 +0.234 C ATOM 100 N UNK A 7 -0.050 -2.109 2.419 0.00 0.00 -0.302 N ATOM 101 H UNK A 7 -0.143 -2.929 3.005 0.00 0.00 +0.150 HD ATOM 102 O UNK A 7 -0.102 0.195 2.492 0.00 0.00 -0.274 OA BRANCH 100 103 ATOM 103 C UNK A 7 0.689 -2.213 1.165 0.00 0.00 +0.159 C BRANCH 103 104 ATOM 104 C UNK A 7 0.319 -3.487 0.373 0.00 0.00 +0.237 C ATOM 105 N UNK A 7 0.293 -4.735 0.961 0.00 0.00 -0.288 N ATOM 106 C UNK A 7 0.081 -5.944 0.129 0.00 0.00 +0.162 C ATOM 107 C UNK A 7 0.455 -7.114 1.048 0.00 0.00 +0.033 C ATOM 108 C UNK A 7 1.380 -6.485 2.077 0.00 0.00 +0.021 C ATOM 109 C UNK A 7 0.767 -5.110 2.285 0.00 0.00 +0.109 C ATOM 110 O UNK A 7 0.057 -3.392 -0.837 0.00 0.00 -0.274 OA BRANCH 106 111 ATOM 111 C UNK A 7 -1.347 -6.174 -0.444 0.00 0.00 +0.234 C ATOM 112 N UNK A 7 -2.092 -5.028 -0.606 0.00 0.00 -0.302 N ATOM 113 H UNK A 7 -1.492 -4.218 -0.763 0.00 0.00 +0.150 HD ATOM 114 O UNK A 7 -1.731 -7.280 -0.818 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C UNK A 7 -3.333 -4.982 -1.383 0.00 0.00 +0.159 C BRANCH 115 116 ATOM 116 C UNK A 7 -3.708 -3.482 -1.387 0.00 0.00 +0.234 C ATOM 117 N UNK A 7 -3.708 -2.904 -0.135 0.00 0.00 -0.302 N ATOM 118 H UNK A 7 -3.298 -3.467 0.611 0.00 0.00 +0.150 HD ATOM 119 O UNK A 7 -4.029 -2.883 -2.405 0.00 0.00 -0.274 OA BRANCH 117 120 ATOM 120 C UNK A 7 -3.646 -1.455 0.088 0.00 0.00 +0.167 C BRANCH 120 121 ATOM 121 C UNK A 7 -3.599 -1.264 1.628 0.00 0.00 +0.231 C ATOM 122 O UNK A 7 -3.241 -2.156 2.399 0.00 0.00 -0.274 OA ATOM 123 N UNK A 7 -3.894 -0.031 2.131 0.00 0.00 -0.328 N ATOM 124 H UNK A 7 -3.846 0.105 3.128 0.00 0.00 +0.145 HD ATOM 125 H UNK A 7 -4.170 0.775 1.575 0.00 0.00 +0.145 HD ENDBRANCH 120 121 BRANCH 120 126 ATOM 126 C UNK A 7 -4.800 -0.681 -0.546 0.00 0.00 +0.127 C BRANCH 126 127 ATOM 127 C UNK A 7 -4.346 0.724 -0.851 0.00 0.00 +0.213 C ATOM 128 O UNK A 7 -4.655 1.679 -0.141 0.00 0.00 -0.276 OA ATOM 129 N UNK A 7 -3.544 0.857 -1.943 0.00 0.00 -0.329 N ATOM 130 H UNK A 7 -3.076 1.759 -2.041 0.00 0.00 +0.145 HD ATOM 131 H UNK A 7 -2.908 0.089 -2.155 0.00 0.00 +0.145 HD ENDBRANCH 126 127 ENDBRANCH 120 126 ENDBRANCH 117 120 ENDBRANCH 115 116 BRANCH 115 132 ATOM 132 C UNK A 7 -4.471 -5.820 -0.775 0.00 0.00 +0.043 C BRANCH 132 133 ATOM 133 C UNK A 7 -5.262 -6.581 -1.837 0.00 0.00 +0.123 C BRANCH 133 134 ATOM 134 C UNK A 7 -4.523 -7.810 -2.285 0.00 0.00 +0.305 C ATOM 135 O UNK A 7 -4.632 -8.927 -1.804 0.00 0.00 -0.251 OA BRANCH 134 136 ATOM 136 O UNK A 7 -3.675 -7.563 -3.300 0.00 0.00 -0.481 OA ATOM 137 H UNK A 7 -3.150 -8.388 -3.378 0.00 0.00 +0.295 HD ENDBRANCH 134 136 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 115 132 ENDBRANCH 112 115 ENDBRANCH 106 111 ENDBRANCH 103 104 BRANCH 103 138 ATOM 138 C UNK A 7 2.207 -2.123 1.425 0.00 0.00 +0.034 C BRANCH 138 139 ATOM 139 C UNK A 7 2.935 -1.126 0.501 0.00 0.00 -0.015 C ATOM 140 C UNK A 7 4.349 -0.869 1.024 0.00 0.00 +0.007 C ATOM 141 C UNK A 7 2.999 -1.633 -0.936 0.00 0.00 +0.007 C ENDBRANCH 138 139 ENDBRANCH 103 138 ENDBRANCH 100 103 ENDBRANCH 98 99 BRANCH 98 142 ATOM 142 C UNK A 7 -1.388 0.137 5.111 0.00 0.00 +0.034 C BRANCH 142 143 ATOM 143 C UNK A 7 -2.221 -0.228 6.363 0.00 0.00 -0.015 C ATOM 144 C UNK A 7 -1.381 -0.829 7.493 0.00 0.00 +0.007 C ATOM 145 C UNK A 7 -2.962 1.004 6.881 0.00 0.00 +0.007 C ENDBRANCH 142 143 ENDBRANCH 98 142 ENDBRANCH 95 98 ENDBRANCH 93 94 BRANCH 93 146 ATOM 146 C UNK A 7 3.305 -2.611 7.033 0.00 0.00 +0.032 C BRANCH 146 147 ATOM 147 C UNK A 7 3.299 -4.134 7.157 0.00 0.00 +0.003 C BRANCH 147 148 ATOM 148 C UNK A 7 3.921 -4.540 8.497 0.00 0.00 +0.015 C BRANCH 148 149 ATOM 149 C UNK A 7 3.808 -6.039 8.749 0.00 0.00 +0.077 C BRANCH 149 150 ATOM 150 N UNK A 7 4.523 -6.391 9.970 0.00 0.00 -0.330 NA ATOM 151 H UNK A 7 5.521 -6.233 9.830 0.00 0.00 +0.118 HD ATOM 152 H UNK A 7 4.418 -7.389 10.145 0.00 0.00 +0.118 HD ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 146 147 ENDBRANCH 93 146 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 153 ATOM 153 C UNK A 7 5.095 1.433 7.668 0.00 0.00 +0.069 C BRANCH 153 154 ATOM 154 C UNK A 7 6.375 2.208 7.622 0.00 0.00 -0.020 A ATOM 155 C UNK A 7 6.671 3.425 8.312 0.00 0.00 +0.003 A ATOM 156 C UNK A 7 7.991 3.765 8.016 0.00 0.00 +0.047 A ATOM 157 C UNK A 7 8.620 4.899 8.542 0.00 0.00 +0.026 A ATOM 158 C UNK A 7 7.881 5.706 9.411 0.00 0.00 +0.002 A ATOM 159 C UNK A 7 6.566 5.386 9.742 0.00 0.00 +0.001 A ATOM 160 N UNK A 7 8.480 2.794 7.182 0.00 0.00 -0.360 N ATOM 161 H UNK A 7 9.420 2.779 6.808 0.00 0.00 +0.165 HD ATOM 162 C UNK A 7 5.949 4.252 9.197 0.00 0.00 +0.010 A ATOM 163 C UNK A 7 7.519 1.850 6.934 0.00 0.00 +0.087 A ENDBRANCH 153 154 ENDBRANCH 88 153 ENDBRANCH 85 88 ENDBRANCH 1 84 BRANCH 1 164 ATOM 164 C UNK A 7 0.735 3.738 5.181 0.00 0.00 +0.034 C BRANCH 164 166 ATOM 165 C UNK A 7 -1.743 4.211 5.261 0.00 0.00 +0.007 C ATOM 166 C UNK A 7 -0.353 4.831 5.079 0.00 0.00 -0.015 C ATOM 167 C UNK A 7 -0.153 5.942 6.108 0.00 0.00 +0.007 C ENDBRANCH 164 166 ENDBRANCH 1 164 TORSDOF 70