REMARK Name = BDB044537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.384 1.614 -0.561 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 2.373 1.786 -0.362 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 1.084 1.191 -1.841 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 0.057 0.563 -2.110 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 0 0.473 1.418 0.565 0.00 0.00 +0.087 C BRANCH 5 6 ATOM 6 C UNK A 0 1.206 1.632 1.913 0.00 0.00 +0.026 C BRANCH 6 7 ATOM 7 C UNK A 0 1.440 3.088 2.373 0.00 0.00 -0.015 C ATOM 8 C UNK A 0 2.405 3.851 1.464 0.00 0.00 +0.007 C ATOM 9 C UNK A 0 1.960 3.104 3.814 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C UNK A 0 -0.813 2.284 0.419 0.00 0.00 +0.103 C BRANCH 10 11 ATOM 11 N LEU A 1 -1.747 2.084 1.530 0.00 0.00 -0.304 NA ATOM 12 H LEU A 1 -2.351 2.909 1.618 0.00 0.00 +0.123 HD BRANCH 11 13 ATOM 13 CA LEU A 1 -2.641 0.914 1.326 0.00 0.00 +0.141 C BRANCH 13 16 ATOM 14 N LEU A 1 -4.901 0.599 0.373 0.00 0.00 -0.302 N ATOM 15 H LEU A 1 -4.598 -0.354 0.203 0.00 0.00 +0.150 HD ATOM 16 C LEU A 1 -4.065 1.456 1.048 0.00 0.00 +0.231 C ATOM 17 O LEU A 1 -4.418 2.582 1.401 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 CA LEU A 1 -6.340 0.836 0.317 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 C LEU A 1 -7.006 -0.434 0.890 0.00 0.00 +0.234 C ATOM 20 N LEU A 1 -8.088 -0.196 1.714 0.00 0.00 -0.301 N ATOM 21 H LEU A 1 -8.165 0.755 2.058 0.00 0.00 +0.150 HD ATOM 22 O LEU A 1 -6.603 -1.559 0.596 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 CA LEU A 1 -8.660 -1.214 2.612 0.00 0.00 +0.187 C BRANCH 23 24 ATOM 24 C LEU A 1 -7.819 -1.305 3.894 0.00 0.00 +0.326 C ATOM 25 O LEU A 1 -6.683 -0.865 4.012 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LEU A 1 -8.460 -1.891 4.934 0.00 0.00 -0.479 OA ATOM 27 HXT LEU A 1 -9.379 -2.169 4.765 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 CB LEU A 1 -8.880 -2.618 2.030 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 CG LEU A 1 -9.724 -2.607 0.807 0.00 0.00 +0.038 A ATOM 30 ND1 LEU A 1 -9.186 -2.653 -0.456 0.00 0.00 -0.348 N ATOM 31 HD1 LEU A 1 -8.195 -2.678 -0.677 0.00 0.00 +0.166 HD ATOM 32 CE1 LEU A 1 -10.219 -2.607 -1.348 0.00 0.00 +0.196 A ATOM 33 NE2 LEU A 1 -11.380 -2.545 -0.733 0.00 0.00 -0.244 NA ATOM 34 CD2 LEU A 1 -11.086 -2.550 0.607 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 35 ATOM 35 CB LEU A 1 -6.811 1.199 -1.111 0.00 0.00 +0.015 C ATOM 36 CG2 LEU A 1 -6.564 0.075 -2.127 0.00 0.00 +0.010 C BRANCH 35 38 ATOM 37 CD1 LEU A 1 -8.761 2.233 -2.419 0.00 0.00 +0.004 C ATOM 38 CG1 LEU A 1 -8.289 1.640 -1.097 0.00 0.00 +0.002 C ENDBRANCH 35 38 ENDBRANCH 18 35 ENDBRANCH 14 18 ENDBRANCH 13 16 BRANCH 13 39 ATOM 39 CB LEU A 1 -2.606 0.083 2.621 0.00 0.00 +0.031 C BRANCH 39 40 ATOM 40 CG LEU A 1 -3.307 -1.289 2.566 0.00 0.00 -0.015 C ATOM 41 CD2 LEU A 1 -2.690 -2.226 1.524 0.00 0.00 +0.007 C ATOM 42 CD1 LEU A 1 -3.247 -1.952 3.946 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 13 39 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 43 ATOM 43 C UNK A 0 2.208 1.481 -2.867 0.00 0.00 +0.165 C BRANCH 43 44 ATOM 44 N UNK A 0 3.192 0.401 -2.864 0.00 0.00 -0.302 N ATOM 45 H UNK A 0 3.107 -0.317 -3.579 0.00 0.00 +0.150 HD ATOM 46 C UNK A 0 4.124 0.258 -1.857 0.00 0.00 +0.234 C ATOM 47 O UNK A 0 4.185 1.052 -0.916 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C UNK A 0 5.096 -0.940 -2.031 0.00 0.00 +0.163 C BRANCH 48 49 ATOM 49 N UNK A 0 6.031 -1.003 -0.906 0.00 0.00 -0.302 N ATOM 50 H UNK A 0 5.681 -1.345 -0.015 0.00 0.00 +0.150 HD ATOM 51 C UNK A 0 7.171 -0.235 -0.875 0.00 0.00 +0.234 C ATOM 52 O UNK A 0 7.508 0.498 -1.800 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 C UNK A 0 8.035 -0.381 0.399 0.00 0.00 +0.162 C ATOM 54 N UNK A 0 7.507 -1.321 1.400 0.00 0.00 -0.289 N ATOM 55 C UNK A 0 6.629 -1.056 2.432 0.00 0.00 +0.233 C ATOM 56 O UNK A 0 6.415 -1.885 3.321 0.00 0.00 -0.274 OA ATOM 57 C UNK A 0 8.262 -2.568 1.398 0.00 0.00 +0.108 C ATOM 58 C UNK A 0 9.163 -2.482 0.178 0.00 0.00 +0.021 C ATOM 59 C UNK A 0 9.396 -0.983 0.035 0.00 0.00 +0.033 C BRANCH 55 60 ATOM 60 C UNK A 0 5.922 0.314 2.454 0.00 0.00 +0.144 C BRANCH 60 61 ATOM 61 N UNK A 0 4.534 0.115 2.920 0.00 0.00 -0.320 NA ATOM 62 H UNK A 0 4.166 1.009 3.256 0.00 0.00 +0.119 HD ATOM 63 H UNK A 0 4.559 -0.503 3.740 0.00 0.00 +0.119 HD ENDBRANCH 60 61 BRANCH 60 64 ATOM 64 C UNK A 0 6.731 1.272 3.341 0.00 0.00 +0.082 C BRANCH 64 65 ATOM 65 C UNK A 0 6.317 2.700 3.194 0.00 0.00 +0.037 A ATOM 66 N UNK A 0 6.360 3.392 2.009 0.00 0.00 -0.348 N ATOM 67 H UNK A 0 6.632 3.039 1.100 0.00 0.00 +0.166 HD ATOM 68 C UNK A 0 5.937 4.667 2.259 0.00 0.00 +0.196 A ATOM 69 N UNK A 0 5.620 4.829 3.523 0.00 0.00 -0.244 NA ATOM 70 C UNK A 0 5.858 3.618 4.116 0.00 0.00 +0.133 A ENDBRANCH 64 65 ENDBRANCH 60 64 ENDBRANCH 55 60 ENDBRANCH 51 53 ENDBRANCH 48 49 BRANCH 48 71 ATOM 71 C UNK A 0 4.346 -2.286 -2.146 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C UNK A 0 4.316 -2.825 -3.560 0.00 0.00 -0.045 A ATOM 73 C UNK A 0 5.511 -3.163 -4.215 0.00 0.00 +0.004 A ATOM 74 C UNK A 0 5.492 -3.626 -5.529 0.00 0.00 +0.000 A ATOM 75 C UNK A 0 4.282 -3.774 -6.198 0.00 0.00 +0.000 A ATOM 76 C UNK A 0 3.090 -3.462 -5.551 0.00 0.00 +0.000 A ATOM 77 C UNK A 0 3.103 -2.994 -4.237 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 48 71 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 78 ATOM 78 C UNK A 0 1.640 1.774 -4.270 0.00 0.00 +0.086 C BRANCH 78 79 ATOM 79 C UNK A 0 1.174 0.590 -5.054 0.00 0.00 +0.038 A ATOM 80 N UNK A 0 0.152 -0.240 -4.646 0.00 0.00 -0.348 N ATOM 81 H UNK A 0 -0.353 -0.166 -3.769 0.00 0.00 +0.166 HD ATOM 82 C UNK A 0 -0.032 -1.182 -5.614 0.00 0.00 +0.196 A ATOM 83 N UNK A 0 0.802 -1.007 -6.617 0.00 0.00 -0.244 NA ATOM 84 C UNK A 0 1.553 0.088 -6.281 0.00 0.00 +0.133 A ENDBRANCH 78 79 ENDBRANCH 43 78 ENDBRANCH 3 43 TORSDOF 31