REMARK Name = BDB058836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 14 -0.124 -2.541 0.899 0.00 0.00 +0.162 C ATOM 2 C ILE A 14 0.050 -1.170 0.208 0.00 0.00 +0.234 C ATOM 3 O ILE A 14 0.633 -0.232 0.760 0.00 0.00 -0.274 OA ATOM 4 N CYS A 1 -0.453 -0.954 -1.051 0.00 0.00 -0.302 N ATOM 5 H CYS A 1 -0.227 0.006 -1.293 0.00 0.00 +0.150 HD ATOM 6 CA CYS A 1 -1.765 -1.432 -1.539 0.00 0.00 +0.169 C ATOM 7 C CYS A 1 -1.714 -2.897 -2.005 0.00 0.00 +0.235 C ATOM 8 N PHE A 2 -2.876 -3.558 -2.279 0.00 0.00 -0.302 N ATOM 9 H PHE A 2 -2.686 -4.546 -2.458 0.00 0.00 +0.150 HD ATOM 10 CA PHE A 2 -4.208 -3.345 -1.670 0.00 0.00 +0.163 C ATOM 11 C PHE A 2 -4.298 -4.309 -0.465 0.00 0.00 +0.237 C ATOM 12 N PRO A 3 -5.314 -4.169 0.453 0.00 0.00 -0.288 N ATOM 13 CA PRO A 3 -6.288 -3.079 0.630 0.00 0.00 +0.162 C ATOM 14 C PRO A 3 -5.623 -1.800 1.189 0.00 0.00 +0.234 C ATOM 15 N ASP A 4 -6.435 -0.867 1.790 0.00 0.00 -0.302 N ATOM 16 H ASP A 4 -5.847 -0.335 2.425 0.00 0.00 +0.150 HD ATOM 17 CA ASP A 4 -7.220 0.096 0.993 0.00 0.00 +0.169 C ATOM 18 C ASP A 4 -7.665 1.224 1.953 0.00 0.00 +0.234 C ATOM 19 N GLY A 5 -7.750 2.502 1.494 0.00 0.00 -0.305 N ATOM 20 H GLY A 5 -8.081 3.163 2.199 0.00 0.00 +0.149 HD ATOM 21 CA GLY A 5 -6.956 3.104 0.431 0.00 0.00 +0.200 C ATOM 22 C GLY A 5 -6.747 4.588 0.751 0.00 0.00 +0.231 C ATOM 23 N ARG A 6 -5.766 5.280 0.107 0.00 0.00 -0.303 N ATOM 24 H ARG A 6 -5.687 6.253 0.380 0.00 0.00 +0.149 HD ATOM 25 CA ARG A 6 -4.917 4.836 -0.985 0.00 0.00 +0.159 C ATOM 26 C ARG A 6 -3.616 5.655 -0.921 0.00 0.00 +0.234 C ATOM 27 N CYS A 7 -2.400 5.042 -1.032 0.00 0.00 -0.302 N ATOM 28 H CYS A 7 -1.671 5.738 -0.942 0.00 0.00 +0.150 HD ATOM 29 CA CYS A 7 -2.074 3.701 -0.522 0.00 0.00 +0.169 C ATOM 30 CB CYS A 7 -1.121 2.916 -1.423 0.00 0.00 +0.112 C ATOM 31 SG CYS A 7 -1.954 2.398 -2.972 0.00 0.00 -0.091 S ATOM 32 SG CYS A 1 -3.183 0.875 -2.325 0.00 0.00 -0.091 S ATOM 33 C CYS A 7 -1.607 3.793 0.937 0.00 0.00 +0.235 C ATOM 34 O CYS A 7 -2.266 3.232 1.820 0.00 0.00 -0.274 OA ATOM 35 N TYR A 8 -0.523 4.519 1.318 0.00 0.00 -0.302 N ATOM 36 H TYR A 8 -0.335 4.343 2.303 0.00 0.00 +0.150 HD ATOM 37 CA TYR A 8 0.643 5.000 0.557 0.00 0.00 +0.163 C ATOM 38 C TYR A 8 1.647 3.822 0.421 0.00 0.00 +0.234 C ATOM 39 O TYR A 8 1.240 2.660 0.435 0.00 0.00 -0.274 OA ATOM 40 N LYS A 9 2.948 4.106 0.095 0.00 0.00 -0.302 N ATOM 41 H LYS A 9 3.337 5.010 0.341 0.00 0.00 +0.150 HD ATOM 42 CA LYS A 9 3.965 3.035 0.049 0.00 0.00 +0.159 C ATOM 43 C LYS A 9 5.139 3.523 0.922 0.00 0.00 +0.234 C ATOM 44 O LYS A 9 5.256 4.729 1.196 0.00 0.00 -0.274 OA ATOM 45 N SER A 10 5.962 2.644 1.544 0.00 0.00 -0.301 N ATOM 46 H SER A 10 6.599 3.119 2.184 0.00 0.00 +0.150 HD ATOM 47 CA SER A 10 6.474 1.344 1.077 0.00 0.00 +0.184 C ATOM 48 C SER A 10 6.879 0.523 2.308 0.00 0.00 +0.236 C ATOM 49 O SER A 10 7.260 1.097 3.338 0.00 0.00 -0.274 OA ATOM 50 N ARG A 11 6.948 -0.833 2.290 0.00 0.00 -0.302 N ATOM 51 H ARG A 11 7.264 -1.199 3.191 0.00 0.00 +0.150 HD ATOM 52 CA ARG A 11 6.452 -1.901 1.386 0.00 0.00 +0.159 C ATOM 53 C ARG A 11 6.843 -3.243 2.084 0.00 0.00 +0.237 C ATOM 54 O ARG A 11 7.552 -3.213 3.103 0.00 0.00 -0.274 OA ATOM 55 N PRO A 12 6.538 -4.432 1.474 0.00 0.00 -0.288 N ATOM 56 CA PRO A 12 5.436 -4.766 0.568 0.00 0.00 +0.162 C ATOM 57 CB PRO A 12 6.157 -5.691 -0.424 0.00 0.00 +0.033 C ATOM 58 CG PRO A 12 7.102 -6.505 0.475 0.00 0.00 +0.021 C ATOM 59 C PRO A 12 4.312 -5.609 1.248 0.00 0.00 +0.237 C ATOM 60 O PRO A 12 4.534 -6.272 2.264 0.00 0.00 -0.274 OA ATOM 61 N PRO A 13 3.124 -5.767 0.568 0.00 0.00 -0.288 N ATOM 62 CA PRO A 13 2.577 -4.952 -0.527 0.00 0.00 +0.162 C ATOM 63 CB PRO A 13 1.605 -5.925 -1.196 0.00 0.00 +0.033 C ATOM 64 CG PRO A 13 1.034 -6.723 -0.027 0.00 0.00 +0.021 C ATOM 65 C PRO A 13 1.991 -3.664 0.121 0.00 0.00 +0.234 C ATOM 66 O PRO A 13 2.742 -2.861 0.679 0.00 0.00 -0.274 OA ATOM 67 CD PRO A 13 2.209 -6.841 0.930 0.00 0.00 +0.109 C ATOM 68 CD PRO A 12 7.403 -5.588 1.663 0.00 0.00 +0.109 C ATOM 69 O ARG A 6 -3.632 6.883 -0.791 0.00 0.00 -0.274 OA ATOM 70 O GLY A 5 -7.455 5.185 1.567 0.00 0.00 -0.274 OA ATOM 71 O ASP A 4 -8.047 0.977 3.097 0.00 0.00 -0.274 OA ATOM 72 O PRO A 3 -4.413 -1.581 1.106 0.00 0.00 -0.274 OA ATOM 73 CB PRO A 3 -7.294 -3.644 1.655 0.00 0.00 +0.033 C ATOM 74 CG PRO A 3 -7.000 -5.137 1.724 0.00 0.00 +0.021 C ATOM 75 CD PRO A 3 -5.514 -5.205 1.450 0.00 0.00 +0.109 C ATOM 76 O PHE A 2 -3.473 -5.225 -0.351 0.00 0.00 -0.274 OA ATOM 77 O CYS A 1 -0.652 -3.492 -2.203 0.00 0.00 -0.274 OA ATOM 78 CB CYS A 1 -2.241 -0.626 -2.763 0.00 0.00 +0.112 C ATOM 79 N ILE A 14 0.623 -3.554 0.139 0.00 0.00 -0.302 N ATOM 80 H ILE A 14 0.165 -3.848 -0.725 0.00 0.00 +0.150 HD ENDROOT BRANCH 1 81 ATOM 81 CB ILE A 14 0.210 -2.511 2.424 0.00 0.00 +0.015 C ATOM 82 CG2 ILE A 14 -0.844 -1.684 3.183 0.00 0.00 +0.010 C BRANCH 81 84 ATOM 83 CD1 ILE A 14 0.561 -4.010 4.511 0.00 0.00 +0.004 C ATOM 84 CG1 ILE A 14 0.291 -3.942 3.011 0.00 0.00 +0.002 C ENDBRANCH 81 84 ENDBRANCH 1 81 BRANCH 10 85 ATOM 85 CB PHE A 2 -5.311 -3.591 -2.722 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 CG PHE A 2 -5.361 -4.997 -3.279 0.00 0.00 -0.045 A ATOM 87 CD2 PHE A 2 -4.555 -5.359 -4.369 0.00 0.00 +0.004 A ATOM 88 CE2 PHE A 2 -4.560 -6.674 -4.842 0.00 0.00 +0.000 A ATOM 89 CZ PHE A 2 -5.381 -7.627 -4.247 0.00 0.00 +0.000 A ATOM 90 CE1 PHE A 2 -6.200 -7.274 -3.177 0.00 0.00 +0.000 A ATOM 91 CD1 PHE A 2 -6.191 -5.962 -2.697 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 10 85 BRANCH 37 92 ATOM 92 CB TYR A 8 1.187 6.319 1.142 0.00 0.00 +0.067 C BRANCH 92 93 ATOM 93 CG TYR A 8 1.428 6.325 2.636 0.00 0.00 -0.045 A ATOM 94 CD2 TYR A 8 0.378 6.618 3.522 0.00 0.00 +0.007 A ATOM 95 CE2 TYR A 8 0.585 6.601 4.902 0.00 0.00 +0.045 A ATOM 96 CZ TYR A 8 1.844 6.305 5.405 0.00 0.00 +0.117 A ATOM 97 CE1 TYR A 8 2.905 6.031 4.548 0.00 0.00 +0.045 A ATOM 98 CD1 TYR A 8 2.695 6.051 3.167 0.00 0.00 +0.007 A BRANCH 96 99 ATOM 99 OH TYR A 8 2.007 6.301 6.760 0.00 0.00 -0.507 OA ATOM 100 HH TYR A 8 2.914 6.023 6.957 0.00 0.00 +0.292 HD ENDBRANCH 96 99 ENDBRANCH 92 93 ENDBRANCH 37 92 BRANCH 17 101 ATOM 101 CB ASP A 4 -8.516 -0.476 0.408 0.00 0.00 +0.152 C BRANCH 101 102 ATOM 102 CG ASP A 4 -8.951 0.388 -0.743 0.00 0.00 +0.307 C ATOM 103 OD1 ASP A 4 -8.243 0.587 -1.720 0.00 0.00 -0.251 OA BRANCH 102 104 ATOM 104 OD2 ASP A 4 -10.179 0.922 -0.613 0.00 0.00 -0.481 OA ATOM 105 HD2 ASP A 4 -10.639 0.755 0.233 0.00 0.00 +0.295 HD ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 17 101 BRANCH 42 106 ATOM 106 CB LYS A 9 4.266 2.612 -1.393 0.00 0.00 +0.032 C BRANCH 106 107 ATOM 107 CG LYS A 9 4.417 3.716 -2.448 0.00 0.00 +0.003 C BRANCH 107 108 ATOM 108 CD LYS A 9 5.532 4.724 -2.182 0.00 0.00 +0.015 C BRANCH 108 109 ATOM 109 CE LYS A 9 5.717 5.659 -3.382 0.00 0.00 +0.077 C BRANCH 109 110 ATOM 110 NZ LYS A 9 6.726 6.672 -3.091 0.00 0.00 -0.330 NA ATOM 111 HZ1 LYS A 9 6.730 7.368 -3.845 0.00 0.00 +0.118 HD ATOM 112 HZ2 LYS A 9 6.473 7.179 -2.245 0.00 0.00 +0.118 HD ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 42 106 BRANCH 52 113 ATOM 113 CB ARG A 11 7.101 -1.839 -0.015 0.00 0.00 +0.033 C BRANCH 113 114 ATOM 114 CG ARG A 11 8.626 -2.036 0.004 0.00 0.00 +0.023 C BRANCH 114 115 ATOM 115 CD ARG A 11 9.247 -1.814 -1.375 0.00 0.00 +0.115 C BRANCH 115 116 ATOM 116 NE ARG A 11 10.689 -1.927 -1.278 0.00 0.00 -0.356 N ATOM 117 HE ARG A 11 11.072 -1.416 -0.486 0.00 0.00 +0.162 HD BRANCH 116 118 ATOM 118 CZ ARG A 11 11.511 -1.822 -2.348 0.00 0.00 +0.188 C ATOM 119 NH1 ARG A 11 11.239 -2.055 -3.576 0.00 0.00 -0.269 NA ATOM 120 HH1 ARG A 11 10.275 -2.375 -3.659 0.00 0.00 +0.190 HD BRANCH 118 121 ATOM 121 NH2 ARG A 11 12.744 -1.422 -1.988 0.00 0.00 -0.370 N ATOM 122 HH21 ARG A 11 13.145 -2.008 -1.267 0.00 0.00 +0.159 HD ATOM 123 HH22 ARG A 11 13.357 -1.433 -2.804 0.00 0.00 +0.159 HD ENDBRANCH 118 121 ENDBRANCH 116 118 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 52 113 BRANCH 25 124 ATOM 124 CB ARG A 6 -5.580 4.921 -2.369 0.00 0.00 +0.033 C BRANCH 124 125 ATOM 125 CG ARG A 6 -6.008 6.303 -2.886 0.00 0.00 +0.023 C BRANCH 125 126 ATOM 126 CD ARG A 6 -7.105 7.024 -2.102 0.00 0.00 +0.115 C BRANCH 126 127 ATOM 127 NE ARG A 6 -8.288 6.178 -1.986 0.00 0.00 -0.356 N ATOM 128 HE ARG A 6 -8.598 5.858 -2.898 0.00 0.00 +0.162 HD BRANCH 127 129 ATOM 129 CZ ARG A 6 -9.322 6.479 -1.168 0.00 0.00 +0.188 C ATOM 130 NH1 ARG A 6 -10.550 6.219 -1.446 0.00 0.00 -0.269 NA ATOM 131 HH1 ARG A 6 -10.609 5.766 -2.360 0.00 0.00 +0.190 HD BRANCH 129 132 ATOM 132 NH2 ARG A 6 -9.029 7.070 0.005 0.00 0.00 -0.370 N ATOM 133 HH21 ARG A 6 -8.360 6.524 0.556 0.00 0.00 +0.159 HD ATOM 134 HH22 ARG A 6 -9.878 7.151 0.554 0.00 0.00 +0.159 HD ENDBRANCH 129 132 ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 25 124 BRANCH 47 135 ATOM 135 CB SER A 10 7.759 1.582 0.254 0.00 0.00 +0.187 C BRANCH 135 136 ATOM 136 OG SER A 10 7.460 1.915 -1.095 0.00 0.00 -0.393 OA ATOM 137 H SER A 10 7.842 1.230 -1.678 0.00 0.00 +0.209 HD ENDBRANCH 135 136 ENDBRANCH 47 135 TORSDOF 29