REMARK Name = BDB044539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.327 -0.390 -0.170 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 0 1.410 -0.090 -1.100 0.00 0.00 -0.302 N ATOM 3 H UNK A 0 1.159 0.017 -2.080 0.00 0.00 +0.150 HD ATOM 4 C UNK A 0 2.693 0.140 -0.656 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 2.984 0.108 0.540 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 0 3.726 0.336 -1.778 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N UNK A 0 4.739 1.282 -1.334 0.00 0.00 -0.302 N ATOM 8 H UNK A 0 5.151 1.160 -0.406 0.00 0.00 +0.150 HD ATOM 9 C UNK A 0 5.263 2.237 -2.176 0.00 0.00 +0.234 C ATOM 10 O UNK A 0 4.749 2.511 -3.257 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 0 6.504 2.978 -1.621 0.00 0.00 +0.162 C ATOM 12 N UNK A 0 7.593 2.046 -1.287 0.00 0.00 -0.288 N ATOM 13 C UNK A 0 7.620 1.343 -0.105 0.00 0.00 +0.237 C ATOM 14 O UNK A 0 6.688 1.441 0.701 0.00 0.00 -0.274 OA ATOM 15 C UNK A 0 8.646 2.092 -2.295 0.00 0.00 +0.109 C ATOM 16 C UNK A 0 8.082 2.955 -3.414 0.00 0.00 +0.021 C ATOM 17 C UNK A 0 7.134 3.894 -2.673 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C UNK A 0 8.867 0.498 0.237 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 N UNK A 0 9.741 1.340 1.069 0.00 0.00 -0.302 N ATOM 20 H UNK A 0 9.339 1.712 1.925 0.00 0.00 +0.150 HD ATOM 21 C UNK A 0 10.911 1.892 0.597 0.00 0.00 +0.231 C ATOM 22 O UNK A 0 11.389 1.602 -0.498 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C UNK A 0 11.634 2.783 1.623 0.00 0.00 +0.140 C ATOM 24 N UNK A 0 12.561 1.924 2.415 0.00 0.00 -0.306 NA ATOM 25 H UNK A 0 13.018 1.288 1.752 0.00 0.00 +0.123 HD ATOM 26 C UNK A 0 13.605 2.856 2.870 0.00 0.00 +0.081 C ATOM 27 C UNK A 0 13.875 3.711 1.648 0.00 0.00 +0.017 C ATOM 28 C UNK A 0 12.506 3.870 0.997 0.00 0.00 +0.029 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 29 C UNK A 0 8.415 -0.752 1.023 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C UNK A 0 9.480 -1.792 1.161 0.00 0.00 +0.038 A ATOM 31 N UNK A 0 10.764 -1.532 1.574 0.00 0.00 -0.348 N ATOM 32 H UNK A 0 11.145 -0.626 1.812 0.00 0.00 +0.166 HD ATOM 33 C UNK A 0 11.445 -2.713 1.588 0.00 0.00 +0.196 A ATOM 34 N UNK A 0 10.676 -3.715 1.233 0.00 0.00 -0.244 NA ATOM 35 C UNK A 0 9.457 -3.155 0.957 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 18 29 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 C UNK A 0 4.322 -1.051 -2.099 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C UNK A 0 5.444 -1.078 -3.113 0.00 0.00 -0.045 A ATOM 38 C UNK A 0 5.288 -0.525 -4.391 0.00 0.00 +0.004 A ATOM 39 C UNK A 0 6.336 -0.561 -5.313 0.00 0.00 +0.000 A ATOM 40 C UNK A 0 7.543 -1.167 -4.977 0.00 0.00 +0.000 A ATOM 41 C UNK A 0 7.703 -1.739 -3.718 0.00 0.00 +0.000 A ATOM 42 C UNK A 0 6.660 -1.699 -2.791 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 43 N UNK A 0 -1.832 -1.544 -0.225 0.00 0.00 -0.310 N ATOM 44 H UNK A 0 -1.584 -1.831 0.717 0.00 0.00 +0.149 HD ATOM 45 C UNK A 0 -0.893 -0.867 -0.973 0.00 0.00 +0.234 C ATOM 46 O UNK A 0 -1.015 -0.623 -2.175 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C UNK A 0 -3.031 -2.132 -0.818 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C UNK A 0 -2.734 -3.388 -1.674 0.00 0.00 +0.026 C BRANCH 48 49 ATOM 49 C UNK A 0 -1.622 -4.345 -1.190 0.00 0.00 -0.015 C ATOM 50 C UNK A 0 -1.864 -4.931 0.199 0.00 0.00 +0.007 C ATOM 51 C UNK A 0 -1.462 -5.489 -2.202 0.00 0.00 +0.007 C ENDBRANCH 48 49 ENDBRANCH 47 48 BRANCH 47 52 ATOM 52 C UNK A 0 -4.126 -2.359 0.260 0.00 0.00 +0.103 C BRANCH 52 53 ATOM 53 N LEU A 1 -5.453 -2.666 -0.297 0.00 0.00 -0.304 NA ATOM 54 H LEU A 1 -6.013 -3.094 0.450 0.00 0.00 +0.123 HD BRANCH 53 55 ATOM 55 CA LEU A 1 -6.183 -1.442 -0.706 0.00 0.00 +0.141 C BRANCH 55 58 ATOM 56 N LEU A 1 -7.053 0.603 0.362 0.00 0.00 -0.302 N ATOM 57 H LEU A 1 -7.150 0.924 -0.595 0.00 0.00 +0.150 HD ATOM 58 C LEU A 1 -6.810 -0.745 0.526 0.00 0.00 +0.231 C ATOM 59 O LEU A 1 -7.053 -1.339 1.574 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 CA LEU A 1 -7.860 1.316 1.346 0.00 0.00 +0.162 C BRANCH 60 61 ATOM 61 C LEU A 1 -9.321 1.268 0.852 0.00 0.00 +0.234 C ATOM 62 N LEU A 1 -10.270 1.391 1.842 0.00 0.00 -0.301 N ATOM 63 H LEU A 1 -9.980 1.833 2.712 0.00 0.00 +0.150 HD ATOM 64 O LEU A 1 -9.617 1.139 -0.336 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 CA LEU A 1 -11.681 1.580 1.486 0.00 0.00 +0.187 C BRANCH 65 66 ATOM 66 C LEU A 1 -11.946 3.086 1.520 0.00 0.00 +0.326 C ATOM 67 O LEU A 1 -11.478 3.825 2.378 0.00 0.00 -0.249 OA BRANCH 66 68 ATOM 68 OXT LEU A 1 -12.752 3.539 0.534 0.00 0.00 -0.479 OA ATOM 69 HXT LEU A 1 -12.995 2.872 -0.138 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 BRANCH 65 70 ATOM 70 CB LEU A 1 -12.612 0.885 2.484 0.00 0.00 +0.088 C BRANCH 70 71 ATOM 71 CG LEU A 1 -12.681 -0.590 2.266 0.00 0.00 +0.038 A ATOM 72 ND1 LEU A 1 -11.594 -1.431 2.345 0.00 0.00 -0.348 N ATOM 73 HD1 LEU A 1 -10.636 -1.165 2.535 0.00 0.00 +0.166 HD ATOM 74 CE1 LEU A 1 -12.030 -2.697 2.077 0.00 0.00 +0.196 A ATOM 75 NE2 LEU A 1 -13.320 -2.719 1.835 0.00 0.00 -0.244 NA ATOM 76 CD2 LEU A 1 -13.738 -1.423 1.961 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 65 70 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 77 ATOM 77 CB LEU A 1 -7.382 2.766 1.593 0.00 0.00 +0.015 C ATOM 78 CG2 LEU A 1 -6.023 2.749 2.307 0.00 0.00 +0.010 C BRANCH 77 80 ATOM 79 CD1 LEU A 1 -7.016 5.082 0.569 0.00 0.00 +0.004 C ATOM 80 CG1 LEU A 1 -7.332 3.615 0.305 0.00 0.00 +0.002 C ENDBRANCH 77 80 ENDBRANCH 60 77 ENDBRANCH 56 60 ENDBRANCH 55 58 BRANCH 55 81 ATOM 81 CB LEU A 1 -7.220 -1.734 -1.808 0.00 0.00 +0.031 C BRANCH 81 82 ATOM 82 CG LEU A 1 -8.135 -2.969 -1.648 0.00 0.00 -0.015 C ATOM 83 CD2 LEU A 1 -9.084 -2.888 -0.453 0.00 0.00 +0.007 C ATOM 84 CD1 LEU A 1 -8.953 -3.147 -2.935 0.00 0.00 +0.007 C ENDBRANCH 81 82 ENDBRANCH 55 81 ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 43 47 ENDBRANCH 1 45 BRANCH 1 85 ATOM 85 C UNK A 0 -0.056 0.825 0.698 0.00 0.00 +0.086 C BRANCH 85 86 ATOM 86 C UNK A 0 -0.225 0.433 2.124 0.00 0.00 +0.038 A ATOM 87 N UNK A 0 0.846 0.135 2.934 0.00 0.00 -0.348 N ATOM 88 H UNK A 0 1.826 0.157 2.666 0.00 0.00 +0.166 HD ATOM 89 C UNK A 0 0.342 -0.232 4.147 0.00 0.00 +0.196 A ATOM 90 N UNK A 0 -0.972 -0.172 4.163 0.00 0.00 -0.244 NA ATOM 91 C UNK A 0 -1.335 0.263 2.919 0.00 0.00 +0.133 A ENDBRANCH 85 86 ENDBRANCH 1 85 TORSDOF 32