REMARK Name = BDB044091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.098 -1.034 0.734 0.00 0.00 -0.308 N ATOM 2 H UNK A 0 0.445 -1.836 0.431 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -1.468 -1.065 0.580 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -2.210 -0.117 0.843 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -2.003 -2.393 0.008 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.462 -2.366 0.127 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -3.944 -1.648 -0.404 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.091 -2.805 1.281 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -3.538 -3.480 2.143 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -5.578 -2.429 1.345 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -5.668 -0.973 1.133 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -4.799 -0.454 1.043 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -6.748 -0.256 1.612 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -7.650 -0.764 2.273 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -6.673 1.258 1.319 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -8.017 1.832 1.349 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -8.905 1.612 0.313 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -8.528 1.063 -0.730 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -8.203 2.636 2.543 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -6.799 3.134 2.846 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -5.906 1.962 2.446 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -10.363 2.106 0.481 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -11.014 2.235 -0.839 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -10.632 2.964 -1.425 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -11.663 1.209 -1.494 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -11.919 0.115 -1.002 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -12.071 1.560 -2.944 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -12.780 0.418 -3.573 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -12.499 -0.438 -3.083 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -14.203 0.656 -3.345 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -14.333 2.145 -3.581 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -13.052 2.730 -3.001 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -11.117 1.287 1.536 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C UNK A 0 -12.431 1.892 1.896 0.00 0.00 +0.061 A ATOM 35 N UNK A 0 -12.495 3.063 2.622 0.00 0.00 -0.241 NA ATOM 36 C UNK A 0 -13.778 3.307 2.779 0.00 0.00 +0.196 A ATOM 37 N UNK A 0 -14.545 2.355 2.169 0.00 0.00 -0.351 N ATOM 38 H UNK A 0 -15.556 2.335 2.140 0.00 0.00 +0.166 HD ATOM 39 C UNK A 0 -13.700 1.437 1.610 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 C UNK A 0 -6.303 -3.238 0.251 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -7.793 -3.378 0.437 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -8.311 -4.319 1.339 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -9.691 -4.462 1.506 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -10.566 -3.658 0.781 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -10.062 -2.720 -0.117 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -8.685 -2.579 -0.291 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 C UNK A 0 -1.565 -2.554 -1.453 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C UNK A 0 -1.678 -3.967 -1.906 0.00 0.00 +0.061 A ATOM 49 N UNK A 0 -0.657 -4.854 -1.658 0.00 0.00 -0.241 NA ATOM 50 C UNK A 0 -1.068 -6.001 -2.147 0.00 0.00 +0.196 A ATOM 51 N UNK A 0 -2.308 -5.893 -2.709 0.00 0.00 -0.351 N ATOM 52 H UNK A 0 -2.832 -6.641 -3.142 0.00 0.00 +0.166 HD ATOM 53 C UNK A 0 -2.710 -4.596 -2.570 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C UNK A 0 0.641 0.167 1.128 0.00 0.00 +0.102 C BRANCH 54 55 ATOM 55 C UNK A 0 1.870 0.371 0.201 0.00 0.00 +0.143 C BRANCH 55 56 ATOM 56 O UNK A 0 1.387 0.413 -1.157 0.00 0.00 -0.389 OA ATOM 57 H UNK A 0 2.175 0.526 -1.731 0.00 0.00 +0.210 HD ENDBRANCH 55 56 BRANCH 55 58 ATOM 58 C UNK A 0 2.636 1.660 0.519 0.00 0.00 +0.129 C BRANCH 58 59 ATOM 59 C UNK A 0 3.862 1.797 -0.364 0.00 0.00 +0.216 C ATOM 60 N VAL A 1 4.854 2.591 0.176 0.00 0.00 -0.304 N ATOM 61 H VAL A 1 4.902 2.610 1.190 0.00 0.00 +0.149 HD ATOM 62 O UNK A 0 3.932 1.287 -1.477 0.00 0.00 -0.276 OA BRANCH 60 63 ATOM 63 CA VAL A 1 6.144 2.709 -0.510 0.00 0.00 +0.161 C BRANCH 63 64 ATOM 64 C VAL A 1 6.990 1.461 -0.157 0.00 0.00 +0.234 C ATOM 65 N TYR A 2 7.963 1.142 -1.073 0.00 0.00 -0.302 N ATOM 66 H TYR A 2 8.112 1.724 -1.893 0.00 0.00 +0.150 HD ATOM 67 O VAL A 1 6.824 0.828 0.887 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 CA TYR A 2 8.907 0.037 -0.881 0.00 0.00 +0.163 C BRANCH 68 69 ATOM 69 C TYR A 2 10.239 0.506 -1.503 0.00 0.00 +0.234 C ATOM 70 N LYS A 3 11.355 -0.196 -1.120 0.00 0.00 -0.301 N ATOM 71 H LYS A 3 11.263 -1.014 -0.517 0.00 0.00 +0.150 HD ATOM 72 O TYR A 2 10.291 1.457 -2.284 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 CA LYS A 3 12.712 0.229 -1.469 0.00 0.00 +0.182 C BRANCH 73 74 ATOM 74 C LYS A 3 13.612 -1.000 -1.517 0.00 0.00 +0.325 C ATOM 75 O LYS A 3 13.351 -2.114 -1.089 0.00 0.00 -0.249 OA BRANCH 74 76 ATOM 76 OXT LYS A 3 14.806 -0.752 -2.092 0.00 0.00 -0.479 OA ATOM 77 HXT LYS A 3 15.287 -1.607 -2.057 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 BRANCH 73 78 ATOM 78 CB LYS A 3 13.235 1.243 -0.435 0.00 0.00 +0.034 C BRANCH 78 79 ATOM 79 CG LYS A 3 13.408 2.657 -1.006 0.00 0.00 +0.004 C BRANCH 79 80 ATOM 80 CD LYS A 3 14.595 2.820 -1.966 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 CE LYS A 3 15.951 2.708 -1.263 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 NZ LYS A 3 17.038 2.981 -2.192 0.00 0.00 -0.330 NA ATOM 83 HZ1 LYS A 3 16.926 3.913 -2.590 0.00 0.00 +0.118 HD ATOM 84 HZ2 LYS A 3 17.922 2.986 -1.692 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 73 78 ENDBRANCH 70 73 ENDBRANCH 68 69 BRANCH 68 85 ATOM 85 CB TYR A 2 8.384 -1.242 -1.551 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 CG TYR A 2 9.033 -2.498 -1.021 0.00 0.00 -0.045 A ATOM 87 CD2 TYR A 2 8.685 -2.989 0.246 0.00 0.00 +0.007 A ATOM 88 CE2 TYR A 2 9.320 -4.120 0.760 0.00 0.00 +0.045 A ATOM 89 CZ TYR A 2 10.297 -4.764 0.011 0.00 0.00 +0.117 A ATOM 90 CE1 TYR A 2 10.643 -4.304 -1.255 0.00 0.00 +0.045 A ATOM 91 CD1 TYR A 2 10.006 -3.175 -1.771 0.00 0.00 +0.007 A BRANCH 89 92 ATOM 92 OH TYR A 2 10.902 -5.855 0.561 0.00 0.00 -0.507 OA ATOM 93 HH TYR A 2 11.545 -6.211 -0.086 0.00 0.00 +0.292 HD ENDBRANCH 89 92 ENDBRANCH 85 86 ENDBRANCH 68 85 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 94 ATOM 94 CB VAL A 1 6.837 4.043 -0.151 0.00 0.00 +0.012 C ATOM 95 CG2 VAL A 1 7.996 4.378 -1.095 0.00 0.00 +0.009 C ATOM 96 CG1 VAL A 1 7.317 4.109 1.303 0.00 0.00 +0.009 C ENDBRANCH 63 94 ENDBRANCH 60 63 ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 54 55 BRANCH 54 97 ATOM 97 C UNK A 0 0.938 0.146 2.643 0.00 0.00 +0.028 C BRANCH 97 99 ATOM 98 C UNK A 0 2.307 -0.522 4.641 0.00 0.00 +0.007 C ATOM 99 C UNK A 0 2.099 -0.747 3.136 0.00 0.00 -0.015 C ATOM 100 C UNK A 0 1.890 -2.238 2.880 0.00 0.00 +0.007 C ENDBRANCH 97 99 ENDBRANCH 54 97 ENDBRANCH 1 54 TORSDOF 37