REMARK Name = BDB053032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 1.861 1.648 -3.958 0.00 0.00 +0.234 C ATOM 2 N TRP A 2 1.010 0.566 -4.048 0.00 0.00 -0.302 N ATOM 3 H TRP A 2 0.036 0.871 -4.112 0.00 0.00 +0.150 HD ATOM 4 O UNK A 1 2.862 1.659 -3.241 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 CA TRP A 2 1.168 -0.571 -3.123 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C TRP A 2 2.411 -1.387 -3.533 0.00 0.00 +0.234 C ATOM 7 N ALA A 3 3.479 -1.288 -2.655 0.00 0.00 -0.303 N ATOM 8 H ALA A 3 3.514 -0.413 -2.129 0.00 0.00 +0.149 HD ATOM 9 O TRP A 2 2.468 -2.032 -4.578 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 CA ALA A 3 4.739 -1.952 -2.990 0.00 0.00 +0.156 C ATOM 11 CB ALA A 3 5.586 -1.050 -3.885 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 12 C ALA A 3 5.590 -2.378 -1.776 0.00 0.00 +0.234 C ATOM 13 N UNK A 4 5.468 -1.604 -0.640 0.00 0.00 -0.302 N ATOM 14 H UNK A 4 4.887 -0.769 -0.710 0.00 0.00 +0.150 HD ATOM 15 O ALA A 3 6.433 -3.272 -1.852 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C UNK A 4 6.538 -1.618 0.367 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C UNK A 4 6.491 -2.877 1.256 0.00 0.00 +0.234 C ATOM 18 N LEU A 5 5.269 -3.512 1.317 0.00 0.00 -0.302 N ATOM 19 H LEU A 5 4.575 -3.234 0.632 0.00 0.00 +0.150 HD ATOM 20 O UNK A 4 7.444 -3.208 1.959 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA LEU A 5 5.128 -4.773 2.034 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LEU A 5 5.548 -5.945 1.114 0.00 0.00 +0.234 C ATOM 23 N THR A 6 4.991 -5.919 -0.147 0.00 0.00 -0.300 N ATOM 24 H THR A 6 4.653 -5.024 -0.485 0.00 0.00 +0.150 HD ATOM 25 O LEU A 5 6.205 -6.897 1.526 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA THR A 6 5.398 -6.836 -1.215 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 C THR A 6 4.703 -6.351 -2.512 0.00 0.00 +0.237 C ATOM 28 N UNK A 7 4.971 -7.089 -3.644 0.00 0.00 -0.300 N ATOM 29 H UNK A 7 5.243 -8.060 -3.467 0.00 0.00 +0.150 HD ATOM 30 O THR A 6 3.995 -5.342 -2.524 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 7 4.260 -6.840 -4.897 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 C UNK A 7 3.113 -7.859 -5.037 0.00 0.00 +0.233 C ATOM 33 O UNK A 7 3.067 -8.928 -4.432 0.00 0.00 -0.274 OA ATOM 34 N UNK A 7 2.144 -7.534 -5.945 0.00 0.00 -0.328 N ATOM 35 H UNK A 7 1.455 -8.241 -6.154 0.00 0.00 +0.145 HD ATOM 36 H UNK A 7 2.355 -6.847 -6.665 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C UNK A 7 5.192 -6.994 -6.100 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 O UNK A 7 4.591 -6.490 -7.295 0.00 0.00 -0.393 OA ATOM 39 H UNK A 7 5.290 -6.493 -7.971 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 CB THR A 6 5.117 -8.329 -0.917 0.00 0.00 +0.141 C ATOM 41 CG2 THR A 6 3.634 -8.677 -0.844 0.00 0.00 +0.040 C BRANCH 40 42 ATOM 42 OG1 THR A 6 5.742 -9.150 -1.921 0.00 0.00 -0.390 OA ATOM 43 HG1 THR A 6 6.637 -9.345 -1.587 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 26 40 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 44 ATOM 44 CB LEU A 5 3.690 -4.997 2.522 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 CG LEU A 5 3.275 -4.121 3.723 0.00 0.00 -0.015 C ATOM 46 CD2 LEU A 5 3.020 -2.664 3.335 0.00 0.00 +0.007 C ATOM 47 CD1 LEU A 5 2.006 -4.697 4.364 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 21 44 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 48 ATOM 48 C UNK A 4 6.470 -0.376 1.263 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C UNK A 4 6.909 0.885 0.508 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C UNK A 4 6.562 2.184 1.239 0.00 0.00 +0.019 C BRANCH 50 51 ATOM 51 C UNK A 4 5.207 2.766 0.833 0.00 0.00 +0.104 C BRANCH 51 52 ATOM 52 N UNK A 4 4.088 2.067 1.419 0.00 0.00 -0.309 N ATOM 53 H UNK A 4 3.731 2.366 2.324 0.00 0.00 +0.149 HD ATOM 54 C UNK A 4 3.353 1.103 0.755 0.00 0.00 +0.285 C ATOM 55 O UNK A 4 3.684 0.633 -0.334 0.00 0.00 -0.267 OA BRANCH 54 56 ATOM 56 C UNK A 4 2.143 0.693 1.478 0.00 0.00 +0.259 A ATOM 57 N UNK A 4 1.846 1.085 2.736 0.00 0.00 -0.121 NA ATOM 58 N UNK A 4 0.645 0.467 2.904 0.00 0.00 -0.130 N ATOM 59 N UNK A 4 0.216 -0.204 1.814 0.00 0.00 -0.041 NA ATOM 60 N UNK A 4 1.171 -0.081 0.910 0.00 0.00 -0.103 NA BRANCH 58 61 ATOM 61 C UNK A 4 -0.094 0.501 4.108 0.00 0.00 +0.088 A ATOM 62 C UNK A 4 -1.328 -0.163 4.190 0.00 0.00 +0.033 A ATOM 63 C UNK A 4 -2.051 -0.164 5.384 0.00 0.00 +0.048 A ATOM 64 C UNK A 4 -1.549 0.486 6.512 0.00 0.00 +0.120 A ATOM 65 C UNK A 4 -0.330 1.168 6.421 0.00 0.00 +0.048 A ATOM 66 C UNK A 4 0.399 1.179 5.228 0.00 0.00 +0.033 A BRANCH 64 67 ATOM 67 O UNK A 4 -2.149 0.534 7.741 0.00 0.00 -0.495 OA ATOM 68 C UNK A 4 -3.309 -0.266 7.922 0.00 0.00 +0.277 C ENDBRANCH 64 67 ENDBRANCH 58 61 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 16 48 ENDBRANCH 13 16 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 69 ATOM 69 CB TRP A 2 -0.060 -1.502 -3.197 0.00 0.00 +0.069 C BRANCH 69 70 ATOM 70 CG TRP A 2 -0.446 -2.074 -1.867 0.00 0.00 -0.020 A ATOM 71 CD2 TRP A 2 0.018 -3.285 -1.260 0.00 0.00 +0.003 A ATOM 72 CE2 TRP A 2 -0.641 -3.423 -0.038 0.00 0.00 +0.047 A ATOM 73 CZ2 TRP A 2 -0.436 -4.508 0.822 0.00 0.00 +0.026 A ATOM 74 CH2 TRP A 2 0.467 -5.492 0.416 0.00 0.00 +0.002 A ATOM 75 CZ3 TRP A 2 1.142 -5.383 -0.798 0.00 0.00 +0.001 A ATOM 76 NE1 TRP A 2 -1.467 -2.336 0.101 0.00 0.00 -0.360 N ATOM 77 HE1 TRP A 2 -2.071 -2.160 0.898 0.00 0.00 +0.165 HD ATOM 78 CE3 TRP A 2 0.932 -4.285 -1.642 0.00 0.00 +0.010 A ATOM 79 CD1 TRP A 2 -1.344 -1.511 -0.983 0.00 0.00 +0.087 A ENDBRANCH 69 70 ENDBRANCH 5 69 ENDBRANCH 2 5 BRANCH 1 80 ATOM 80 C UNK A 1 1.442 2.869 -4.815 0.00 0.00 +0.163 C BRANCH 80 82 ATOM 81 C UNK A 1 0.576 4.725 -3.469 0.00 0.00 +0.234 C ATOM 82 N UNK A 1 1.668 4.060 -3.991 0.00 0.00 -0.302 N ATOM 83 H UNK A 1 2.507 3.992 -3.423 0.00 0.00 +0.150 HD ATOM 84 O UNK A 1 -0.478 4.848 -4.092 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C UNK A 1 0.745 5.280 -2.030 0.00 0.00 +0.159 C BRANCH 85 86 ATOM 86 N UNK A 1 -0.563 5.787 -1.623 0.00 0.00 -0.302 N ATOM 87 H UNK A 1 -1.363 5.324 -2.052 0.00 0.00 +0.150 HD ATOM 88 C UNK A 1 -0.747 6.946 -0.910 0.00 0.00 +0.234 C ATOM 89 O UNK A 1 0.183 7.565 -0.396 0.00 0.00 -0.274 OA BRANCH 88 90 ATOM 90 C UNK A 1 -2.228 7.359 -0.729 0.00 0.00 +0.159 C BRANCH 90 91 ATOM 91 N UNK A 1 -2.739 6.847 0.541 0.00 0.00 -0.302 N ATOM 92 H UNK A 1 -2.564 7.418 1.368 0.00 0.00 +0.150 HD ATOM 93 C UNK A 1 -3.510 5.712 0.643 0.00 0.00 +0.234 C ATOM 94 O UNK A 1 -3.718 4.989 -0.332 0.00 0.00 -0.274 OA BRANCH 93 95 ATOM 95 C UNK A 1 -4.177 5.449 2.018 0.00 0.00 +0.163 C BRANCH 95 96 ATOM 96 N UNK A 1 -4.955 4.199 1.929 0.00 0.00 -0.302 N ATOM 97 H UNK A 1 -5.880 4.279 1.529 0.00 0.00 +0.150 HD ATOM 98 C UNK A 1 -4.388 2.943 1.999 0.00 0.00 +0.236 C ATOM 99 O UNK A 1 -3.183 2.766 2.163 0.00 0.00 -0.274 OA BRANCH 98 100 ATOM 100 C UNK A 1 -5.361 1.747 1.803 0.00 0.00 +0.187 C BRANCH 100 101 ATOM 101 N UNK A 1 -4.514 0.539 1.840 0.00 0.00 -0.300 N ATOM 102 H UNK A 1 -3.613 0.705 2.293 0.00 0.00 +0.150 HD ATOM 103 C UNK A 1 -4.607 -0.710 1.324 0.00 0.00 +0.234 C ATOM 104 O UNK A 1 -3.682 -1.478 1.620 0.00 0.00 -0.274 OA BRANCH 103 105 ATOM 105 C UNK A 1 -5.862 -1.212 0.563 0.00 0.00 +0.159 C BRANCH 105 106 ATOM 106 N UNK A 1 -6.472 -0.237 -0.339 0.00 0.00 -0.304 N ATOM 107 H UNK A 1 -7.453 -0.032 -0.195 0.00 0.00 +0.149 HD ATOM 108 C UNK A 0 -6.026 0.276 -1.516 0.00 0.00 +0.211 C ATOM 109 O UNK A 0 -6.768 1.031 -2.144 0.00 0.00 -0.276 OA ATOM 110 C UNK A 0 -4.630 -0.018 -1.977 0.00 0.00 +0.109 C ENDBRANCH 105 106 BRANCH 105 111 ATOM 111 C UNK A 1 -5.630 -2.608 -0.056 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C UNK A 1 -6.791 -3.178 -0.897 0.00 0.00 -0.015 C ATOM 113 C UNK A 1 -8.086 -3.305 -0.100 0.00 0.00 +0.007 C ATOM 114 C UNK A 1 -6.395 -4.545 -1.464 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 105 111 ENDBRANCH 103 105 ENDBRANCH 100 101 BRANCH 100 115 ATOM 115 C UNK A 1 -6.444 1.765 2.911 0.00 0.00 +0.141 C ATOM 116 C UNK A 1 -7.794 1.240 2.438 0.00 0.00 +0.040 C BRANCH 115 117 ATOM 117 O UNK A 1 -6.050 0.998 4.056 0.00 0.00 -0.390 OA ATOM 118 H UNK A 1 -5.517 0.244 3.738 0.00 0.00 +0.210 HD ENDBRANCH 115 117 ENDBRANCH 100 115 ENDBRANCH 98 100 ENDBRANCH 95 96 BRANCH 95 119 ATOM 119 C UNK A 1 -3.207 5.534 3.212 0.00 0.00 +0.067 C BRANCH 119 120 ATOM 120 C UNK A 1 -3.838 5.168 4.536 0.00 0.00 -0.045 A ATOM 121 C UNK A 1 -4.902 5.921 5.058 0.00 0.00 +0.004 A ATOM 122 C UNK A 1 -5.509 5.548 6.258 0.00 0.00 +0.000 A ATOM 123 C UNK A 1 -5.049 4.434 6.961 0.00 0.00 +0.000 A ATOM 124 C UNK A 1 -3.979 3.695 6.463 0.00 0.00 +0.000 A ATOM 125 C UNK A 1 -3.378 4.058 5.257 0.00 0.00 +0.004 A ENDBRANCH 119 120 ENDBRANCH 95 119 ENDBRANCH 93 95 ENDBRANCH 90 91 BRANCH 90 126 ATOM 126 C UNK A 1 -2.357 8.893 -0.788 0.00 0.00 +0.043 C BRANCH 126 127 ATOM 127 C UNK A 1 -3.798 9.402 -0.620 0.00 0.00 +0.123 C BRANCH 127 128 ATOM 128 C UNK A 1 -4.283 9.325 0.812 0.00 0.00 +0.305 C ATOM 129 O UNK A 1 -3.569 9.098 1.778 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O UNK A 1 -5.618 9.509 0.929 0.00 0.00 -0.481 OA ATOM 131 H UNK A 1 -6.054 9.756 0.088 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 90 126 ENDBRANCH 88 90 ENDBRANCH 85 86 BRANCH 85 132 ATOM 132 C UNK A 1 1.294 4.164 -1.121 0.00 0.00 +0.032 C BRANCH 132 133 ATOM 133 C UNK A 1 0.811 4.088 0.318 0.00 0.00 +0.004 C BRANCH 133 134 ATOM 134 C UNK A 1 -0.604 3.549 0.565 0.00 0.00 +0.019 C BRANCH 134 135 ATOM 135 C UNK A 1 -1.150 2.483 -0.395 0.00 0.00 +0.104 C BRANCH 135 137 ATOM 136 C UNK A 1 -2.062 2.512 -2.703 0.00 0.00 +0.239 C ATOM 137 N UNK A 1 -1.995 3.048 -1.442 0.00 0.00 -0.312 N ATOM 138 H UNK A 1 -2.744 3.664 -1.118 0.00 0.00 +0.149 HD ATOM 139 O UNK A 1 -1.280 1.657 -3.116 0.00 0.00 -0.271 OA BRANCH 136 141 ATOM 140 C UNK A 1 -3.025 2.857 -4.908 0.00 0.00 +0.017 C ATOM 141 C UNK A 1 -3.169 3.021 -3.579 0.00 0.00 +0.004 C ATOM 142 C UNK A 1 -4.398 3.647 -3.002 0.00 0.00 +0.048 C ENDBRANCH 136 141 ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 85 132 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 143 ATOM 143 C UNK A 1 2.159 2.909 -6.173 0.00 0.00 +0.067 C BRANCH 143 144 ATOM 144 C UNK A 1 3.660 3.068 -6.109 0.00 0.00 -0.045 A ATOM 145 C UNK A 1 4.492 1.943 -6.141 0.00 0.00 +0.007 A ATOM 146 C UNK A 1 5.878 2.082 -6.040 0.00 0.00 +0.045 A ATOM 147 C UNK A 1 6.429 3.353 -5.902 0.00 0.00 +0.117 A ATOM 148 C UNK A 1 5.618 4.480 -5.876 0.00 0.00 +0.045 A ATOM 149 C UNK A 1 4.235 4.339 -5.982 0.00 0.00 +0.007 A BRANCH 147 150 ATOM 150 O UNK A 1 7.775 3.532 -5.786 0.00 0.00 -0.507 OA ATOM 151 H UNK A 1 8.213 2.692 -6.002 0.00 0.00 +0.292 HD ENDBRANCH 147 150 ENDBRANCH 143 144 ENDBRANCH 80 143 ENDBRANCH 1 80 TORSDOF 59