REMARK Name = BDB044357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 1.300 -1.069 1.927 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O UNK A 0 1.857 -1.295 3.243 0.00 0.00 -0.389 OA ATOM 3 H UNK A 0 2.106 -0.411 3.584 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C UNK A 0 1.879 -2.174 0.987 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N UNK A 0 3.344 -2.207 1.110 0.00 0.00 -0.308 N ATOM 6 H UNK A 0 3.665 -2.745 1.904 0.00 0.00 +0.149 HD ATOM 7 C UNK A 0 4.152 -1.166 0.706 0.00 0.00 +0.234 C ATOM 8 O UNK A 0 3.756 -0.227 0.015 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C UNK A 0 5.632 -1.257 1.139 0.00 0.00 +0.165 C BRANCH 9 10 ATOM 10 N UNK A 0 6.320 -0.101 0.559 0.00 0.00 -0.302 N ATOM 11 H UNK A 0 5.720 0.590 0.114 0.00 0.00 +0.150 HD ATOM 12 C UNK A 0 7.679 -0.083 0.363 0.00 0.00 +0.234 C ATOM 13 O UNK A 0 8.413 -0.987 0.766 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C UNK A 0 8.220 1.154 -0.379 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 N UNK A 0 9.675 1.137 -0.264 0.00 0.00 -0.302 N ATOM 16 H UNK A 0 10.100 0.231 -0.090 0.00 0.00 +0.150 HD ATOM 17 C UNK A 0 10.450 2.253 -0.451 0.00 0.00 +0.231 C ATOM 18 O UNK A 0 9.969 3.341 -0.761 0.00 0.00 -0.274 OA BRANCH 17 19 ATOM 19 C UNK A 0 11.969 2.012 -0.296 0.00 0.00 +0.140 C ATOM 20 N UNK A 0 12.725 3.275 -0.439 0.00 0.00 -0.306 NA ATOM 21 H UNK A 0 12.228 3.877 -1.102 0.00 0.00 +0.123 HD ATOM 22 C UNK A 0 12.696 3.901 0.882 0.00 0.00 +0.081 C ATOM 23 C UNK A 0 12.814 2.745 1.858 0.00 0.00 +0.017 C ATOM 24 C UNK A 0 12.360 1.509 1.088 0.00 0.00 +0.029 C ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 25 ATOM 25 C UNK A 0 7.723 1.231 -1.836 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C UNK A 0 8.185 0.095 -2.723 0.00 0.00 -0.045 A ATOM 27 C UNK A 0 7.423 -1.076 -2.844 0.00 0.00 +0.004 A ATOM 28 C UNK A 0 7.867 -2.128 -3.647 0.00 0.00 +0.000 A ATOM 29 C UNK A 0 9.073 -2.021 -4.338 0.00 0.00 +0.000 A ATOM 30 C UNK A 0 9.836 -0.860 -4.228 0.00 0.00 +0.000 A ATOM 31 C UNK A 0 9.394 0.194 -3.427 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 14 25 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 32 ATOM 32 C UNK A 0 5.841 -1.368 2.660 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C UNK A 0 5.107 -0.372 3.502 0.00 0.00 +0.038 A ATOM 34 N UNK A 0 4.913 -0.568 4.851 0.00 0.00 -0.348 N ATOM 35 H UNK A 0 5.245 -1.350 5.401 0.00 0.00 +0.166 HD ATOM 36 C UNK A 0 4.170 0.474 5.324 0.00 0.00 +0.196 A ATOM 37 N UNK A 0 3.875 1.322 4.368 0.00 0.00 -0.244 NA ATOM 38 C UNK A 0 4.493 0.837 3.244 0.00 0.00 +0.133 A ENDBRANCH 32 33 ENDBRANCH 9 32 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 39 ATOM 39 C UNK A 0 1.372 -2.098 -0.469 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C UNK A 0 1.655 -3.346 -1.339 0.00 0.00 -0.015 C ATOM 41 C UNK A 0 3.134 -3.555 -1.665 0.00 0.00 +0.007 C ATOM 42 C UNK A 0 0.865 -3.238 -2.649 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 4 39 ENDBRANCH 1 4 BRANCH 1 43 ATOM 43 C UNK A 0 -0.220 -1.131 2.084 0.00 0.00 +0.129 C BRANCH 43 46 ATOM 44 N HIS A 1 -2.265 -0.654 0.908 0.00 0.00 -0.304 N ATOM 45 H HIS A 1 -2.658 -1.422 1.446 0.00 0.00 +0.149 HD ATOM 46 C UNK A 0 -0.958 -0.275 1.079 0.00 0.00 +0.216 C ATOM 47 O UNK A 0 -0.455 0.674 0.492 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 CA HIS A 1 -3.180 0.035 -0.003 0.00 0.00 +0.162 C BRANCH 48 49 ATOM 49 C HIS A 1 -4.601 -0.328 0.481 0.00 0.00 +0.234 C ATOM 50 N HIS A 1 -5.596 0.540 0.116 0.00 0.00 -0.302 N ATOM 51 H HIS A 1 -5.385 1.395 -0.392 0.00 0.00 +0.150 HD ATOM 52 O HIS A 1 -4.824 -1.340 1.147 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 CA HIS A 1 -6.993 0.327 0.491 0.00 0.00 +0.165 C BRANCH 53 54 ATOM 54 C HIS A 1 -7.836 1.162 -0.490 0.00 0.00 +0.234 C ATOM 55 N LYS A 2 -9.142 0.750 -0.645 0.00 0.00 -0.301 N ATOM 56 H LYS A 2 -9.509 0.104 0.049 0.00 0.00 +0.150 HD ATOM 57 O HIS A 1 -7.369 2.138 -1.081 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 CA LYS A 2 -10.103 1.562 -1.394 0.00 0.00 +0.182 C BRANCH 58 59 ATOM 59 C LYS A 2 -10.735 2.619 -0.479 0.00 0.00 +0.325 C ATOM 60 O LYS A 2 -10.589 2.718 0.733 0.00 0.00 -0.249 OA BRANCH 59 61 ATOM 61 OXT LYS A 2 -11.510 3.496 -1.149 0.00 0.00 -0.479 OA ATOM 62 HXT LYS A 2 -11.833 4.133 -0.476 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 BRANCH 58 63 ATOM 63 CB LYS A 2 -11.138 0.700 -2.136 0.00 0.00 +0.034 C BRANCH 63 64 ATOM 64 CG LYS A 2 -11.787 -0.459 -1.365 0.00 0.00 +0.004 C BRANCH 64 65 ATOM 65 CD LYS A 2 -12.644 -0.083 -0.155 0.00 0.00 +0.015 C BRANCH 65 66 ATOM 66 CE LYS A 2 -13.883 0.735 -0.519 0.00 0.00 +0.077 C BRANCH 66 67 ATOM 67 NZ LYS A 2 -14.680 1.024 0.669 0.00 0.00 -0.330 NA ATOM 68 HZ1 LYS A 2 -14.095 1.461 1.378 0.00 0.00 +0.118 HD ATOM 69 HZ2 LYS A 2 -15.009 0.150 1.082 0.00 0.00 +0.118 HD ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 58 63 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 70 ATOM 70 CB HIS A 1 -7.256 0.767 1.942 0.00 0.00 +0.086 C BRANCH 70 71 ATOM 71 CG HIS A 1 -8.522 0.212 2.502 0.00 0.00 +0.038 A ATOM 72 ND1 HIS A 1 -9.657 0.962 2.696 0.00 0.00 -0.348 N ATOM 73 HD1 HIS A 1 -9.801 1.932 2.430 0.00 0.00 +0.166 HD ATOM 74 CE1 HIS A 1 -10.615 0.131 3.199 0.00 0.00 +0.196 A ATOM 75 NE2 HIS A 1 -10.164 -1.093 3.344 0.00 0.00 -0.244 NA ATOM 76 CD2 HIS A 1 -8.856 -1.050 2.943 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 53 70 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 77 ATOM 77 CB HIS A 1 -2.901 -0.347 -1.479 0.00 0.00 +0.015 C ATOM 78 CG2 HIS A 1 -3.163 -1.836 -1.751 0.00 0.00 +0.010 C BRANCH 77 80 ATOM 79 CD1 HIS A 1 -3.343 1.988 -2.453 0.00 0.00 +0.004 C ATOM 80 CG1 HIS A 1 -3.661 0.501 -2.520 0.00 0.00 +0.002 C ENDBRANCH 77 80 ENDBRANCH 48 77 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 32