REMARK Name = BDB044288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 0.067 -0.993 1.025 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 0.333 -1.889 1.416 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 1.070 -0.341 0.338 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 0.885 0.536 -0.501 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 2.491 -0.724 0.794 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 3.417 -0.293 -0.252 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 3.201 0.590 -0.705 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 4.455 -1.075 -0.696 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 4.628 -2.232 -0.322 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 5.410 -0.359 -1.673 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 6.721 -0.999 -1.590 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 6.769 -1.915 -2.027 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 7.492 -0.814 -0.458 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 7.218 0.025 0.398 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 8.736 -1.731 -0.387 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 9.542 -1.448 0.805 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 10.393 -0.387 1.012 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 10.992 -0.242 2.086 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 9.337 -2.456 1.832 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 8.218 -3.340 1.303 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 8.350 -3.202 -0.210 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 10.685 0.563 -0.166 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 10.954 1.905 0.342 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 11.364 1.976 1.267 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 10.940 3.002 -0.491 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 10.639 2.923 -1.680 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 11.347 4.323 0.193 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 11.320 5.441 -0.780 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 11.343 5.051 -1.727 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 10.057 6.145 -0.561 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 9.920 6.120 0.945 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 10.377 4.715 1.309 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 11.844 -0.008 -1.010 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 13.212 0.132 -0.412 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 13.538 -0.184 0.888 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 12.905 -0.500 1.617 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 14.870 0.069 1.055 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 15.419 0.505 -0.054 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 14.400 0.556 -0.969 0.00 0.00 +0.133 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 4.840 -0.315 -3.101 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 4.987 -1.605 -3.879 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 4.110 -2.677 -3.671 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 4.286 -3.878 -4.362 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 5.335 -4.018 -5.269 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 6.209 -2.956 -5.490 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 6.037 -1.756 -4.799 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 2.778 0.003 2.121 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 3.933 -0.552 2.884 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 5.252 -0.313 2.575 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 5.625 0.208 1.787 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 6.011 -0.905 3.544 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 5.272 -1.545 4.420 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 3.981 -1.331 4.021 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C UNK A 0 -1.378 -0.812 0.799 0.00 0.00 +0.087 C BRANCH 54 55 ATOM 55 C UNK A 0 -2.161 -1.685 1.816 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 -1.686 -1.715 3.289 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 -1.715 -0.355 3.979 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 -2.549 -2.705 4.080 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 -1.827 0.680 0.773 0.00 0.00 +0.103 C BRANCH 59 60 ATOM 60 N VAL A 1 -3.259 0.960 0.602 0.00 0.00 -0.304 NA ATOM 61 H VAL A 1 -3.402 1.929 0.904 0.00 0.00 +0.123 HD BRANCH 60 62 ATOM 62 CA VAL A 1 -3.838 0.852 -0.771 0.00 0.00 +0.143 C BRANCH 62 65 ATOM 63 N VAL A 1 -5.277 -0.913 0.130 0.00 0.00 -0.302 N ATOM 64 H VAL A 1 -5.314 -0.210 0.866 0.00 0.00 +0.150 HD ATOM 65 C VAL A 1 -4.522 -0.530 -0.967 0.00 0.00 +0.231 C ATOM 66 O VAL A 1 -4.486 -1.190 -1.999 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 CA VAL A 1 -6.462 -1.749 -0.027 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C VAL A 1 -7.702 -0.840 0.183 0.00 0.00 +0.234 C ATOM 69 N VAL A 1 -8.912 -1.436 -0.130 0.00 0.00 -0.302 N ATOM 70 H VAL A 1 -8.834 -2.151 -0.845 0.00 0.00 +0.150 HD ATOM 71 O VAL A 1 -7.607 0.296 0.643 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA VAL A 1 -10.164 -0.657 -0.224 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C VAL A 1 -10.163 0.152 -1.544 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 -11.321 0.862 -1.794 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 -12.166 0.517 -1.351 0.00 0.00 +0.150 HD ATOM 76 O VAL A 1 -9.235 0.103 -2.350 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 -11.521 1.501 -3.099 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 -12.082 0.434 -4.046 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 -12.628 -0.609 -3.715 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 -11.954 0.760 -5.347 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 -12.323 -0.007 -5.835 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 -12.511 2.667 -3.003 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 -11.906 3.970 -2.462 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 -11.458 3.898 -0.999 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 -11.018 5.255 -0.443 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 -12.130 6.195 -0.368 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 -12.838 5.840 0.274 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 -11.801 7.074 0.031 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 77 82 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 89 ATOM 89 CB VAL A 1 -10.529 0.198 1.009 0.00 0.00 +0.086 C BRANCH 89 90 ATOM 90 CG VAL A 1 -10.910 -0.609 2.209 0.00 0.00 +0.038 A ATOM 91 ND1 VAL A 1 -10.223 -1.717 2.640 0.00 0.00 -0.348 N ATOM 92 HD1 VAL A 1 -9.409 -2.120 2.198 0.00 0.00 +0.166 HD ATOM 93 CE1 VAL A 1 -10.860 -2.198 3.747 0.00 0.00 +0.196 A ATOM 94 NE2 VAL A 1 -11.889 -1.448 4.073 0.00 0.00 -0.244 NA ATOM 95 CD2 VAL A 1 -11.927 -0.456 3.129 0.00 0.00 +0.133 A ENDBRANCH 89 90 ENDBRANCH 72 89 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 96 ATOM 96 CB VAL A 1 -6.477 -2.958 0.939 0.00 0.00 +0.015 C ATOM 97 CG2 VAL A 1 -5.389 -3.961 0.538 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 VAL A 1 -6.558 -3.682 3.397 0.00 0.00 +0.004 C ATOM 99 CG1 VAL A 1 -6.351 -2.534 2.416 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 67 96 ENDBRANCH 63 67 ENDBRANCH 62 65 BRANCH 62 100 ATOM 100 CB VAL A 1 -3.028 1.396 -1.984 0.00 0.00 +0.009 C ATOM 101 CG2 VAL A 1 -1.979 0.460 -2.587 0.00 0.00 +0.009 C ATOM 102 CG1 VAL A 1 -3.977 1.840 -3.110 0.00 0.00 +0.009 C ENDBRANCH 62 100 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38