REMARK Name = BDB048979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 6.403 -4.657 -2.595 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 6.426 -3.153 -2.979 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 5.998 -2.753 -4.064 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 6.986 -2.232 -2.140 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 6.929 -1.302 -2.531 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 7.350 -2.387 -0.731 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 6.303 -1.784 0.228 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 5.804 -2.503 1.101 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 5.911 -0.486 0.194 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 5.328 -0.266 1.001 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.369 0.689 -0.554 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 5.184 1.642 -0.827 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 4.372 2.225 0.721 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 3.652 3.794 0.121 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 2.385 3.580 -0.697 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 1.179 4.148 0.030 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 1.023 5.373 0.026 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 0.283 3.300 0.655 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.805 3.917 1.383 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.957 3.052 1.506 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -3.066 3.548 2.170 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -4.321 2.686 2.173 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -5.580 3.409 2.640 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -6.211 4.749 1.548 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -6.350 3.854 -0.040 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.837 4.770 -1.173 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -6.822 3.945 -2.478 0.00 0.00 +0.235 C ATOM 28 N UNK A 3 -7.781 3.038 -2.794 0.00 0.00 -0.302 N ATOM 29 H UNK A 3 -7.587 2.578 -3.683 0.00 0.00 +0.150 HD ATOM 30 C UNK A 3 -8.933 2.476 -2.063 0.00 0.00 +0.163 C ATOM 31 C UNK A 3 -9.076 1.041 -2.607 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -9.547 0.024 -1.845 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -9.456 -0.853 -2.362 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -9.640 -0.085 -0.382 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -8.297 -0.713 0.076 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -8.268 -2.086 -0.047 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -8.921 -2.419 -0.754 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -7.012 -2.842 -0.163 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.891 -3.019 -1.706 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -5.758 -3.551 -2.266 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -4.481 -3.931 -1.643 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -3.439 -2.783 -1.723 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -2.164 -2.902 -1.255 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -1.621 -2.092 -1.532 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 -1.391 -3.968 -0.589 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 -2.128 -4.638 0.582 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 -2.925 -3.514 1.804 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 -1.524 -2.406 2.222 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 -1.782 -1.000 1.680 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 -0.510 -0.183 1.555 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 -0.637 1.136 1.157 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 0.594 -0.685 1.770 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 -0.794 -4.933 -1.641 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 -0.911 -4.723 -2.850 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 -0.069 -6.030 -1.286 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 0.180 -6.603 -2.086 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 0.629 -6.341 -0.028 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 2.147 -6.510 -0.258 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 2.912 -6.866 0.631 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 2.592 -6.204 -1.522 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 1.972 -5.778 -2.207 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 3.957 -6.492 -1.945 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 4.226 -5.723 -3.250 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 3.328 -5.538 -4.076 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -3.735 -1.672 -2.173 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -4.122 -5.144 -2.497 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -4.489 -4.686 -3.904 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -5.777 -3.914 -3.678 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -7.883 -2.764 -2.412 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 -7.340 -0.017 0.390 0.00 0.00 -0.274 OA ATOM 71 O UNK A 3 -8.852 0.808 -3.804 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -5.833 3.986 -3.219 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -3.022 4.620 2.772 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -1.873 1.795 0.811 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 0.563 1.927 1.013 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 5.505 -5.335 -3.546 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 5.515 -4.883 -4.459 0.00 0.00 +0.150 HD ENDROOT BRANCH 11 78 ATOM 78 C UNK A 12 7.521 1.431 0.169 0.00 0.00 +0.235 C ATOM 79 N ARG A 13 8.089 2.451 -0.567 0.00 0.00 -0.302 N ATOM 80 H ARG A 13 7.638 2.769 -1.421 0.00 0.00 +0.150 HD ATOM 81 O UNK A 12 7.939 1.107 1.277 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 CA ARG A 13 9.011 3.435 0.013 0.00 0.00 +0.159 C BRANCH 82 83 ATOM 83 C ARG A 13 8.620 4.792 -0.622 0.00 0.00 +0.234 C ATOM 84 N TRP A 14 9.345 5.873 -0.174 0.00 0.00 -0.301 N ATOM 85 H TRP A 14 10.220 5.687 0.295 0.00 0.00 +0.150 HD ATOM 86 O ARG A 13 7.737 4.880 -1.473 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 CA TRP A 14 9.268 7.167 -0.857 0.00 0.00 +0.186 C BRANCH 87 88 ATOM 88 C TRP A 14 9.967 7.075 -2.217 0.00 0.00 +0.326 C ATOM 89 O TRP A 14 10.677 6.165 -2.619 0.00 0.00 -0.249 OA BRANCH 88 90 ATOM 90 OXT TRP A 14 9.719 8.145 -3.006 0.00 0.00 -0.479 OA ATOM 91 HXT TRP A 14 10.183 7.934 -3.846 0.00 0.00 +0.295 HD ENDBRANCH 88 90 ENDBRANCH 87 88 BRANCH 87 92 ATOM 92 CB TRP A 14 9.880 8.293 -0.010 0.00 0.00 +0.071 C BRANCH 92 93 ATOM 93 CG TRP A 14 11.349 8.119 0.275 0.00 0.00 -0.020 A ATOM 94 CD2 TRP A 14 11.950 7.399 1.364 0.00 0.00 +0.003 A ATOM 95 CE2 TRP A 14 13.333 7.486 1.207 0.00 0.00 +0.047 A ATOM 96 CZ2 TRP A 14 14.236 6.887 2.090 0.00 0.00 +0.026 A ATOM 97 CH2 TRP A 14 13.711 6.167 3.165 0.00 0.00 +0.002 A ATOM 98 CZ3 TRP A 14 12.333 6.055 3.350 0.00 0.00 +0.001 A ATOM 99 NE1 TRP A 14 13.572 8.241 0.082 0.00 0.00 -0.360 N ATOM 100 HE1 TRP A 14 14.492 8.469 -0.269 0.00 0.00 +0.165 HD ATOM 101 CE3 TRP A 14 11.443 6.677 2.464 0.00 0.00 +0.010 A ATOM 102 CD1 TRP A 14 12.389 8.629 -0.483 0.00 0.00 +0.087 A ENDBRANCH 92 93 ENDBRANCH 87 92 ENDBRANCH 84 87 ENDBRANCH 82 83 BRANCH 82 103 ATOM 103 CB ARG A 13 10.479 3.088 -0.279 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 CG ARG A 13 10.971 1.916 0.566 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 CD ARG A 13 12.478 1.671 0.443 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 NE ARG A 13 13.217 2.641 1.237 0.00 0.00 -0.356 N ATOM 107 HE ARG A 13 13.058 3.599 0.950 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 CZ ARG A 13 14.463 2.418 1.721 0.00 0.00 +0.188 C ATOM 109 NH1 ARG A 13 15.331 3.346 1.905 0.00 0.00 -0.269 NA ATOM 110 HH1 ARG A 13 14.934 4.236 1.600 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 NH2 ARG A 13 14.762 1.155 2.073 0.00 0.00 -0.370 N ATOM 112 HH21 ARG A 13 15.625 1.152 2.607 0.00 0.00 +0.159 HD ATOM 113 HH22 ARG A 13 14.023 0.704 2.611 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 82 103 ENDBRANCH 79 82 ENDBRANCH 11 78 BRANCH 26 114 ATOM 114 N UNK A 2 -8.110 5.446 -0.909 0.00 0.00 -0.302 N ATOM 115 H UNK A 2 -8.517 5.341 0.015 0.00 0.00 +0.150 HD ATOM 116 C ARG A 1 -8.397 6.625 -1.571 0.00 0.00 +0.230 C ATOM 117 O ARG A 1 -7.690 7.045 -2.490 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA ARG A 1 -9.592 7.459 -1.040 0.00 0.00 +0.138 C BRANCH 118 119 ATOM 119 N ARG A 1 -10.686 6.612 -0.527 0.00 0.00 -0.320 NA ATOM 120 H1 ARG A 1 -10.430 6.150 0.337 0.00 0.00 +0.119 HD ATOM 121 H2 ARG A 1 -10.944 5.911 -1.221 0.00 0.00 +0.119 HD ENDBRANCH 118 119 BRANCH 118 122 ATOM 122 CB ARG A 1 -9.154 8.405 0.085 0.00 0.00 +0.029 C BRANCH 122 123 ATOM 123 CG ARG A 1 -8.149 9.492 -0.326 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 1 -8.560 10.344 -1.527 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 1 -9.873 10.925 -1.323 0.00 0.00 -0.356 N ATOM 126 HE ARG A 1 -9.989 11.350 -0.406 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 1 -10.554 11.605 -2.271 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 1 -10.290 11.733 -3.516 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 1 -9.428 11.232 -3.737 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 1 -11.663 12.182 -1.764 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 1 -12.209 11.530 -1.218 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 1 -12.217 12.545 -2.533 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 118 122 ENDBRANCH 116 118 ENDBRANCH 26 114 BRANCH 30 133 ATOM 133 C UNK A 3 -10.209 3.248 -2.409 0.00 0.00 +0.068 C BRANCH 133 134 ATOM 134 C UNK A 3 -11.452 2.879 -1.640 0.00 0.00 -0.030 A ATOM 135 C UNK A 3 -11.694 3.097 -0.222 0.00 0.00 -0.008 A ATOM 136 C UNK A 3 -13.019 2.806 0.125 0.00 0.00 +0.020 A ATOM 137 C UNK A 3 -13.515 3.034 1.425 0.00 0.00 +0.015 A ATOM 138 C UNK A 3 -12.659 3.549 2.397 0.00 0.00 +0.001 A ATOM 139 C UNK A 3 -11.329 3.801 2.103 0.00 0.00 +0.001 A ATOM 140 S UNK A 3 -13.891 2.153 -1.204 0.00 0.00 -0.096 S ATOM 141 C UNK A 3 -10.847 3.566 0.813 0.00 0.00 +0.009 A ATOM 142 C UNK A 3 -12.565 2.334 -2.253 0.00 0.00 +0.050 A ENDBRANCH 133 134 ENDBRANCH 30 133 BRANCH 34 143 ATOM 143 CB ARG A 4 -10.896 -0.907 -0.028 0.00 0.00 +0.033 C BRANCH 143 144 ATOM 144 CG ARG A 4 -11.078 -1.258 1.451 0.00 0.00 +0.023 C BRANCH 144 145 ATOM 145 CD ARG A 4 -11.498 -0.070 2.307 0.00 0.00 +0.115 C BRANCH 145 146 ATOM 146 NE ARG A 4 -11.904 -0.546 3.614 0.00 0.00 -0.356 N ATOM 147 HE ARG A 4 -12.533 -1.338 3.608 0.00 0.00 +0.162 HD BRANCH 146 148 ATOM 148 CZ ARG A 4 -11.684 0.026 4.812 0.00 0.00 +0.188 C ATOM 149 NH1 ARG A 4 -12.144 -0.443 5.918 0.00 0.00 -0.269 NA ATOM 150 HH1 ARG A 4 -12.660 -1.304 5.729 0.00 0.00 +0.190 HD BRANCH 148 151 ATOM 151 NH2 ARG A 4 -10.949 1.148 4.855 0.00 0.00 -0.370 N ATOM 152 HH21 ARG A 4 -11.240 1.844 4.180 0.00 0.00 +0.159 HD ATOM 153 HH22 ARG A 4 -10.985 1.526 5.798 0.00 0.00 +0.159 HD ENDBRANCH 148 151 ENDBRANCH 146 148 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 34 143 BRANCH 38 154 ATOM 154 CB LEU A 5 -7.198 -4.216 0.509 0.00 0.00 +0.034 C BRANCH 154 155 ATOM 155 CG LEU A 5 -7.734 -4.184 1.955 0.00 0.00 -0.015 C ATOM 156 CD2 LEU A 5 -6.796 -3.460 2.917 0.00 0.00 +0.007 C ATOM 157 CD1 LEU A 5 -7.991 -5.610 2.450 0.00 0.00 +0.007 C ENDBRANCH 154 155 ENDBRANCH 38 154 BRANCH 62 158 ATOM 158 CB GLN A 9 4.199 -7.999 -2.136 0.00 0.00 +0.041 C BRANCH 158 159 ATOM 159 CG GLN A 9 3.226 -8.680 -3.109 0.00 0.00 +0.098 C BRANCH 159 160 ATOM 160 CD GLN A 9 3.395 -10.186 -3.093 0.00 0.00 +0.211 C ATOM 161 OE1 GLN A 9 4.320 -10.780 -2.554 0.00 0.00 -0.276 OA ATOM 162 NE2 GLN A 9 2.433 -10.867 -3.778 0.00 0.00 -0.329 N ATOM 163 HE21 GLN A 9 2.473 -11.877 -3.724 0.00 0.00 +0.145 HD ATOM 164 HE22 GLN A 9 1.562 -10.439 -4.065 0.00 0.00 +0.145 HD ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 62 158 BRANCH 57 165 ATOM 165 CB ARG A 8 -0.000 -7.618 0.548 0.00 0.00 +0.033 C BRANCH 165 166 ATOM 166 CG ARG A 8 0.372 -7.908 2.006 0.00 0.00 +0.023 C BRANCH 166 167 ATOM 167 CD ARG A 8 -0.586 -8.895 2.684 0.00 0.00 +0.115 C BRANCH 167 168 ATOM 168 NE ARG A 8 -0.787 -10.112 1.922 0.00 0.00 -0.356 N ATOM 169 HE ARG A 8 -1.414 -9.991 1.132 0.00 0.00 +0.162 HD BRANCH 168 170 ATOM 170 CZ ARG A 8 0.188 -10.982 1.582 0.00 0.00 +0.188 C ATOM 171 NH1 ARG A 8 0.177 -11.514 0.416 0.00 0.00 -0.269 NA ATOM 172 HH1 ARG A 8 0.993 -12.125 0.322 0.00 0.00 +0.190 HD BRANCH 170 173 ATOM 173 NH2 ARG A 8 1.108 -11.235 2.528 0.00 0.00 -0.370 N ATOM 174 HH21 ARG A 8 1.672 -12.061 2.372 0.00 0.00 +0.159 HD ATOM 175 HH22 ARG A 8 0.727 -11.224 3.466 0.00 0.00 +0.159 HD ENDBRANCH 170 173 ENDBRANCH 168 170 ENDBRANCH 167 168 ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 57 165 BRANCH 6 176 ATOM 176 CB ARG A 11 8.779 -1.900 -0.478 0.00 0.00 +0.033 C BRANCH 176 177 ATOM 177 CG ARG A 11 9.279 -2.275 0.923 0.00 0.00 +0.023 C BRANCH 177 178 ATOM 178 CD ARG A 11 10.788 -2.081 1.044 0.00 0.00 +0.115 C BRANCH 178 179 ATOM 179 NE ARG A 11 11.223 -2.362 2.401 0.00 0.00 -0.356 N ATOM 180 HE ARG A 11 11.687 -3.256 2.494 0.00 0.00 +0.162 HD BRANCH 179 181 ATOM 181 CZ ARG A 11 11.579 -1.428 3.309 0.00 0.00 +0.188 C ATOM 182 NH1 ARG A 11 12.406 -1.637 4.267 0.00 0.00 -0.269 NA ATOM 183 HH1 ARG A 11 12.735 -2.602 4.233 0.00 0.00 +0.190 HD BRANCH 181 184 ATOM 184 NH2 ARG A 11 11.012 -0.217 3.192 0.00 0.00 -0.370 N ATOM 185 HH21 ARG A 11 10.004 -0.265 3.070 0.00 0.00 +0.159 HD ATOM 186 HH22 ARG A 11 11.222 0.328 4.021 0.00 0.00 +0.159 HD ENDBRANCH 181 184 ENDBRANCH 179 181 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 6 176 BRANCH 1 187 ATOM 187 CB LEU A 10 7.825 -5.229 -2.694 0.00 0.00 +0.034 C BRANCH 187 189 ATOM 188 CD1 LEU A 10 9.392 -7.170 -2.360 0.00 0.00 +0.007 C ATOM 189 CG LEU A 10 8.007 -6.607 -2.026 0.00 0.00 -0.015 C ATOM 190 CD2 LEU A 10 7.839 -6.546 -0.506 0.00 0.00 +0.007 C ENDBRANCH 187 189 ENDBRANCH 1 187 TORSDOF 50