REMARK Name = BDB054243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 -1.137 0.458 0.487 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N PRO A 1 -2.220 -1.720 0.696 0.00 0.00 -0.302 N ATOM 3 H PRO A 1 -2.907 -1.177 1.210 0.00 0.00 +0.150 HD ATOM 4 C PRO A 1 -1.162 -1.041 0.136 0.00 0.00 +0.234 C ATOM 5 O PRO A 1 -0.330 -1.561 -0.604 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA PRO A 1 -2.713 -3.001 0.178 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N PRO A 1 -4.944 -3.576 -0.839 0.00 0.00 -0.302 N ATOM 8 H PRO A 1 -5.129 -4.133 -0.019 0.00 0.00 +0.150 HD ATOM 9 C PRO A 1 -3.921 -2.656 -0.740 0.00 0.00 +0.234 C ATOM 10 O PRO A 1 -3.934 -1.617 -1.408 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA PRO A 1 -6.142 -3.225 -1.620 0.00 0.00 +0.162 C BRANCH 11 12 ATOM 12 C PRO A 1 -6.957 -2.178 -0.818 0.00 0.00 +0.234 C ATOM 13 N PRO A 1 -7.718 -1.332 -1.591 0.00 0.00 -0.302 N ATOM 14 H PRO A 1 -7.988 -1.667 -2.511 0.00 0.00 +0.150 HD ATOM 15 O PRO A 1 -6.925 -2.119 0.410 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA PRO A 1 -8.665 -0.383 -0.984 0.00 0.00 +0.165 C BRANCH 16 17 ATOM 17 C PRO A 1 -9.996 -1.124 -0.739 0.00 0.00 +0.234 C ATOM 18 N LYS A 2 -10.886 -0.750 0.221 0.00 0.00 -0.301 N ATOM 19 H LYS A 2 -11.660 -1.406 0.222 0.00 0.00 +0.150 HD ATOM 20 O PRO A 1 -10.288 -2.140 -1.384 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA LYS A 2 -11.223 0.552 0.821 0.00 0.00 +0.182 C BRANCH 21 22 ATOM 22 C LYS A 2 -10.077 1.240 1.568 0.00 0.00 +0.325 C ATOM 23 O LYS A 2 -9.131 1.828 1.065 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LYS A 2 -10.149 1.083 2.907 0.00 0.00 -0.479 OA ATOM 25 HXT LYS A 2 -9.358 1.561 3.244 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 CB LYS A 2 -11.895 1.497 -0.191 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 CG LYS A 2 -13.311 1.937 0.203 0.00 0.00 +0.004 C BRANCH 27 28 ATOM 28 CD LYS A 2 -13.466 2.708 1.521 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 CE LYS A 2 -12.955 4.151 1.517 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 NZ LYS A 2 -11.501 4.236 1.537 0.00 0.00 -0.330 NA ATOM 31 HZ1 LYS A 2 -11.147 4.234 0.579 0.00 0.00 +0.118 HD ATOM 32 HZ2 LYS A 2 -11.227 5.148 1.906 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 33 ATOM 33 CB PRO A 1 -8.802 0.870 -1.861 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 CG PRO A 1 -9.012 0.586 -3.315 0.00 0.00 +0.038 A ATOM 35 ND1 PRO A 1 -8.072 0.886 -4.273 0.00 0.00 -0.348 N ATOM 36 HD1 PRO A 1 -7.172 1.319 -4.115 0.00 0.00 +0.166 HD ATOM 37 CE1 PRO A 1 -8.565 0.480 -5.478 0.00 0.00 +0.196 A ATOM 38 NE2 PRO A 1 -9.759 -0.051 -5.354 0.00 0.00 -0.244 NA ATOM 39 CD2 PRO A 1 -10.054 0.018 -4.016 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 16 33 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 40 ATOM 40 CB PRO A 1 -6.956 -4.498 -1.974 0.00 0.00 +0.015 C ATOM 41 CG2 PRO A 1 -7.866 -4.261 -3.186 0.00 0.00 +0.010 C BRANCH 40 43 ATOM 42 CD1 PRO A 1 -8.401 -6.404 -1.043 0.00 0.00 +0.004 C ATOM 43 CG1 PRO A 1 -7.748 -5.055 -0.771 0.00 0.00 +0.002 C ENDBRANCH 40 43 ENDBRANCH 11 40 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 44 ATOM 44 CB PRO A 1 -2.929 -4.024 1.309 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 CG PRO A 1 -3.512 -3.478 2.595 0.00 0.00 -0.045 A ATOM 46 CD2 PRO A 1 -2.647 -3.046 3.614 0.00 0.00 +0.004 A ATOM 47 CE2 PRO A 1 -3.149 -2.524 4.806 0.00 0.00 +0.000 A ATOM 48 CZ PRO A 1 -4.523 -2.429 4.997 0.00 0.00 +0.000 A ATOM 49 CE1 PRO A 1 -5.393 -2.854 3.995 0.00 0.00 +0.000 A ATOM 50 CD1 PRO A 1 -4.891 -3.378 2.801 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 6 44 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 51 ATOM 51 N PRO A 1 0.216 0.971 0.265 0.00 0.00 -0.302 N ATOM 52 H PRO A 1 0.652 0.758 -0.623 0.00 0.00 +0.150 HD ATOM 53 C PRO A 1 0.973 1.475 1.300 0.00 0.00 +0.234 C ATOM 54 O PRO A 1 0.554 1.552 2.453 0.00 0.00 -0.274 OA BRANCH 53 55 ATOM 55 CA PRO A 1 2.345 2.040 0.893 0.00 0.00 +0.165 C BRANCH 55 56 ATOM 56 N PRO A 1 3.103 1.043 0.117 0.00 0.00 -0.302 N ATOM 57 H PRO A 1 2.730 0.100 0.092 0.00 0.00 +0.150 HD ATOM 58 C PRO A 1 4.465 1.221 -0.041 0.00 0.00 +0.234 C ATOM 59 O PRO A 1 5.019 2.297 0.203 0.00 0.00 -0.274 OA BRANCH 58 60 ATOM 60 CA PRO A 1 5.268 -0.013 -0.515 0.00 0.00 +0.163 C BRANCH 60 61 ATOM 61 N PRO A 1 6.623 0.480 -0.787 0.00 0.00 -0.302 N ATOM 62 H PRO A 1 6.906 1.291 -0.237 0.00 0.00 +0.150 HD ATOM 63 C PRO A 1 7.239 0.359 -2.012 0.00 0.00 +0.234 C ATOM 64 O PRO A 1 6.817 -0.374 -2.902 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 CA PRO A 1 8.487 1.257 -2.201 0.00 0.00 +0.162 C ATOM 66 N PRO A 1 8.818 2.025 -0.987 0.00 0.00 -0.288 N ATOM 67 C PRO A 1 9.659 1.671 0.047 0.00 0.00 +0.237 C ATOM 68 O PRO A 1 9.869 2.454 0.983 0.00 0.00 -0.274 OA ATOM 69 CD PRO A 1 8.413 3.417 -1.127 0.00 0.00 +0.109 C ATOM 70 CG PRO A 1 7.592 3.467 -2.404 0.00 0.00 +0.021 C ATOM 71 CB PRO A 1 8.186 2.340 -3.239 0.00 0.00 +0.033 C BRANCH 67 72 ATOM 72 CA PRO A 1 10.332 0.285 0.050 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 N PRO A 1 11.706 0.520 0.507 0.00 0.00 -0.302 N ATOM 74 H PRO A 1 11.790 0.957 1.418 0.00 0.00 +0.150 HD ATOM 75 C PRO A 1 12.683 0.858 -0.408 0.00 0.00 +0.231 C ATOM 76 O PRO A 1 12.507 0.814 -1.626 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 CA PRO A 1 14.020 1.285 0.234 0.00 0.00 +0.140 C ATOM 78 N PRO A 1 14.913 1.880 -0.796 0.00 0.00 -0.306 NA ATOM 79 H PRO A 1 14.519 1.613 -1.707 0.00 0.00 +0.123 HD ATOM 80 CD PRO A 1 16.217 1.229 -0.640 0.00 0.00 +0.081 C ATOM 81 CG PRO A 1 15.896 -0.162 -0.137 0.00 0.00 +0.017 C ATOM 82 CB PRO A 1 14.757 0.091 0.834 0.00 0.00 +0.029 C ENDBRANCH 75 77 ENDBRANCH 72 73 BRANCH 72 83 ATOM 83 CB PRO A 1 9.579 -0.649 1.006 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 CG PRO A 1 10.162 -2.021 1.021 0.00 0.00 +0.038 A ATOM 85 ND1 PRO A 1 9.819 -2.999 0.118 0.00 0.00 -0.348 N ATOM 86 HD1 PRO A 1 9.117 -2.934 -0.610 0.00 0.00 +0.166 HD ATOM 87 CE1 PRO A 1 10.572 -4.103 0.399 0.00 0.00 +0.196 A ATOM 88 NE2 PRO A 1 11.344 -3.907 1.442 0.00 0.00 -0.244 NA ATOM 89 CD2 PRO A 1 11.103 -2.617 1.834 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 72 83 ENDBRANCH 67 72 ENDBRANCH 63 65 ENDBRANCH 60 61 BRANCH 60 90 ATOM 90 CB PRO A 1 5.263 -1.079 0.596 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 CG PRO A 1 5.918 -2.414 0.307 0.00 0.00 -0.045 A ATOM 92 CD2 PRO A 1 6.001 -2.964 -0.979 0.00 0.00 +0.004 A ATOM 93 CE2 PRO A 1 6.552 -4.235 -1.180 0.00 0.00 +0.000 A ATOM 94 CZ PRO A 1 7.009 -4.980 -0.095 0.00 0.00 +0.000 A ATOM 95 CE1 PRO A 1 6.925 -4.452 1.190 0.00 0.00 +0.000 A ATOM 96 CD1 PRO A 1 6.382 -3.180 1.390 0.00 0.00 +0.004 A ENDBRANCH 90 91 ENDBRANCH 60 90 ENDBRANCH 58 60 ENDBRANCH 55 56 BRANCH 55 97 ATOM 97 CB PRO A 1 2.156 3.368 0.129 0.00 0.00 +0.086 C BRANCH 97 98 ATOM 98 CG PRO A 1 2.219 4.541 1.046 0.00 0.00 +0.038 A ATOM 99 ND1 PRO A 1 3.360 5.286 1.221 0.00 0.00 -0.348 N ATOM 100 HD1 PRO A 1 4.252 5.136 0.763 0.00 0.00 +0.166 HD ATOM 101 CE1 PRO A 1 3.078 6.261 2.133 0.00 0.00 +0.196 A ATOM 102 NE2 PRO A 1 1.838 6.179 2.561 0.00 0.00 -0.244 NA ATOM 103 CD2 PRO A 1 1.293 5.112 1.893 0.00 0.00 +0.133 A ENDBRANCH 97 98 ENDBRANCH 55 97 ENDBRANCH 53 55 ENDBRANCH 1 51 BRANCH 1 104 ATOM 104 CB PRO A 1 -2.178 1.187 -0.383 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 CG PRO A 1 -2.277 2.668 -0.104 0.00 0.00 -0.045 A ATOM 106 CD2 PRO A 1 -2.861 3.134 1.081 0.00 0.00 +0.004 A ATOM 107 CE2 PRO A 1 -2.943 4.503 1.337 0.00 0.00 +0.000 A ATOM 108 CZ PRO A 1 -2.442 5.418 0.414 0.00 0.00 +0.000 A ATOM 109 CE1 PRO A 1 -1.859 4.965 -0.766 0.00 0.00 +0.000 A ATOM 110 CD1 PRO A 1 -1.779 3.597 -1.027 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 1 104 TORSDOF 38