REMARK Name = BDB054242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.090 -0.655 1.007 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 1.747 0.069 1.274 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 1.108 -1.075 -0.304 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 0.652 -2.155 -0.672 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 1.821 -0.082 -1.249 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 3.232 -0.451 -1.371 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 3.431 -1.272 -1.931 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 4.174 -0.015 -0.467 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 3.861 0.753 0.444 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 5.636 -0.464 -0.750 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 6.535 0.269 0.149 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 6.811 1.200 -0.121 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 6.690 -0.052 1.484 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 6.130 -1.007 2.011 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 7.468 1.005 2.282 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 8.663 1.647 1.715 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 9.591 0.844 1.042 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 9.383 -0.357 0.828 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 9.163 2.505 2.783 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 8.889 1.718 4.074 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 7.903 0.608 3.684 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 10.868 1.516 0.467 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 11.707 0.405 0.005 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 11.264 -0.510 -0.036 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 13.053 0.550 -0.226 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 13.629 1.624 -0.042 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 13.791 -0.739 -0.627 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 14.936 -0.435 -1.503 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 15.668 0.038 -0.974 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 15.376 -1.722 -2.024 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 14.073 -2.450 -2.314 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 13.012 -1.734 -1.478 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 10.533 2.463 -0.698 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 10.084 3.814 -0.257 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 8.856 4.343 -0.564 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 8.132 3.909 -1.118 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 8.782 5.578 0.014 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 9.884 5.872 0.662 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 10.716 4.801 0.471 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 5.879 -1.990 -0.732 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 5.463 -2.709 -1.996 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 6.131 -2.467 -3.203 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 5.732 -3.109 -4.377 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 4.672 -4.012 -4.355 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 4.014 -4.280 -3.157 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 4.409 -3.635 -1.983 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 1.168 -0.050 -2.638 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -0.211 0.514 -2.628 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -0.512 1.808 -2.278 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 0.133 2.528 -1.979 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -1.867 1.951 -2.365 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -2.440 0.851 -2.788 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -1.427 -0.059 -2.927 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 0.338 -1.319 2.070 0.00 0.00 +0.087 C BRANCH 54 55 ATOM 55 C UNK A 0 1.237 -2.095 3.057 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 1.895 -3.364 2.471 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 3.284 -3.064 1.909 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 2.019 -4.446 3.549 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 -0.471 -0.252 2.860 0.00 0.00 +0.103 C BRANCH 59 60 ATOM 60 N VAL A 1 -1.550 0.413 2.135 0.00 0.00 -0.304 NA ATOM 61 H VAL A 1 -1.186 0.830 1.275 0.00 0.00 +0.123 HD BRANCH 60 62 ATOM 62 CA VAL A 1 -2.726 -0.412 1.768 0.00 0.00 +0.143 C BRANCH 62 65 ATOM 63 N VAL A 1 -4.597 -0.303 0.138 0.00 0.00 -0.302 N ATOM 64 H VAL A 1 -4.808 -1.218 0.508 0.00 0.00 +0.150 HD ATOM 65 C VAL A 1 -3.638 0.439 0.813 0.00 0.00 +0.231 C ATOM 66 O VAL A 1 -3.517 1.659 0.661 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 CA VAL A 1 -5.719 0.374 -0.507 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C VAL A 1 -6.799 0.647 0.571 0.00 0.00 +0.234 C ATOM 69 N VAL A 1 -7.707 1.639 0.247 0.00 0.00 -0.302 N ATOM 70 H VAL A 1 -7.743 1.924 -0.729 0.00 0.00 +0.150 HD ATOM 71 O VAL A 1 -6.895 -0.019 1.602 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA VAL A 1 -8.981 1.700 0.962 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C VAL A 1 -9.977 0.741 0.264 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 -11.111 0.440 0.989 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 -11.109 0.677 1.977 0.00 0.00 +0.150 HD ATOM 76 O VAL A 1 -9.780 0.286 -0.864 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 -11.929 -0.732 0.639 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 -12.782 -1.086 1.859 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 -12.780 -0.479 2.920 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 -13.542 -2.186 1.699 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 -13.995 -2.297 2.563 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 -12.769 -0.555 -0.633 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 -13.748 0.629 -0.579 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 -14.637 0.649 -1.833 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 -15.665 1.787 -1.832 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 -15.054 3.106 -1.987 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 -14.539 3.133 -2.867 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 -14.384 3.264 -1.233 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 -9.535 3.127 1.072 0.00 0.00 +0.086 C BRANCH 89 90 ATOM 90 CG VAL A 1 -9.701 3.828 -0.236 0.00 0.00 +0.038 A ATOM 91 ND1 VAL A 1 -10.853 3.772 -0.982 0.00 0.00 -0.348 N ATOM 92 HD1 VAL A 1 -11.691 3.259 -0.746 0.00 0.00 +0.166 HD ATOM 93 CE1 VAL A 1 -10.669 4.544 -2.094 0.00 0.00 +0.196 A ATOM 94 NE2 VAL A 1 -9.465 5.067 -2.120 0.00 0.00 -0.244 NA ATOM 95 CD2 VAL A 1 -8.857 4.639 -0.966 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 -6.343 -0.449 -1.673 0.00 0.00 +0.015 C ATOM 97 CG2 VAL A 1 -6.802 -1.850 -1.241 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 VAL A 1 -5.965 -1.138 -4.121 0.00 0.00 +0.004 C ATOM 99 CG1 VAL A 1 -5.367 -0.524 -2.862 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 -3.589 -0.951 2.956 0.00 0.00 +0.009 C ATOM 101 CG2 VAL A 1 -3.795 0.083 4.070 0.00 0.00 +0.009 C ATOM 102 CG1 VAL A 1 -3.082 -2.279 3.521 0.00 0.00 +0.009 C ENDBRANCH 62 100 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38