REMARK Name = BDB055197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.647 0.029 -0.808 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 0 1.667 -0.901 -0.293 0.00 0.00 -0.308 N ATOM 3 H UNK A 0 1.471 -1.898 -0.409 0.00 0.00 +0.149 HD ATOM 4 C UNK A 0 2.829 -0.508 0.338 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 3.113 0.666 0.588 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 0 3.733 -1.678 0.792 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N UNK A 0 5.138 -1.310 0.557 0.00 0.00 -0.302 N ATOM 8 H UNK A 0 5.488 -0.530 1.107 0.00 0.00 +0.150 HD ATOM 9 C UNK A 0 5.687 -1.432 -0.697 0.00 0.00 +0.234 C ATOM 10 O UNK A 0 5.130 -2.076 -1.589 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 0 7.070 -0.779 -0.917 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N UNK A 0 7.160 0.613 -0.446 0.00 0.00 -0.269 N ATOM 13 H UNK A 0 7.244 1.333 -1.156 0.00 0.00 +0.153 HD ATOM 14 C UNK A 0 7.347 1.104 0.806 0.00 0.00 +0.401 C ATOM 15 O UNK A 0 7.559 2.291 0.999 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O UNK A 0 7.243 0.156 1.756 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C UNK A 0 7.324 0.512 3.159 0.00 0.00 +0.107 C ATOM 18 C UNK A 0 8.604 1.282 3.524 0.00 0.00 +0.055 C ATOM 19 C UNK A 0 7.368 -0.835 3.894 0.00 0.00 +0.055 C ATOM 20 C UNK A 0 6.055 1.281 3.558 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C UNK A 0 8.209 -1.702 -0.453 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C UNK A 0 9.552 -1.314 -1.026 0.00 0.00 -0.045 A ATOM 23 C UNK A 0 10.481 -0.612 -0.252 0.00 0.00 +0.004 A ATOM 24 C UNK A 0 11.714 -0.241 -0.797 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 12.025 -0.564 -2.115 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 11.104 -1.263 -2.895 0.00 0.00 +0.000 A ATOM 27 C UNK A 0 9.875 -1.637 -2.351 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C UNK A 0 3.460 -1.948 2.283 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C UNK A 0 2.908 -3.316 2.534 0.00 0.00 +0.038 A ATOM 30 N UNK A 0 3.674 -4.460 2.514 0.00 0.00 -0.348 N ATOM 31 H UNK A 0 4.670 -4.518 2.345 0.00 0.00 +0.166 HD ATOM 32 C UNK A 0 2.838 -5.504 2.806 0.00 0.00 +0.196 A ATOM 33 N UNK A 0 1.608 -5.097 3.032 0.00 0.00 -0.244 NA ATOM 34 C UNK A 0 1.636 -3.737 2.865 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C UNK A 0 1.199 0.900 -1.965 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C UNK A 0 1.429 0.243 -3.347 0.00 0.00 -0.009 C ATOM 37 C UNK A 0 1.961 1.300 -4.347 0.00 0.00 +0.003 C ATOM 38 C UNK A 0 3.431 1.091 -4.703 0.00 0.00 +0.000 C ATOM 39 C UNK A 0 3.673 -0.286 -5.320 0.00 0.00 +0.000 C ATOM 40 C UNK A 0 2.836 -1.393 -4.674 0.00 0.00 +0.000 C ATOM 41 C UNK A 0 2.339 -1.000 -3.288 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 42 ATOM 42 C UNK A 0 -0.640 -0.772 -1.155 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 O UNK A 0 -1.089 -1.481 0.001 0.00 0.00 -0.390 OA ATOM 44 H UNK A 0 -1.712 -0.911 0.500 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C UNK A 0 -1.798 -0.017 -1.831 0.00 0.00 +0.046 C BRANCH 45 46 ATOM 46 C UNK A 0 -2.316 1.292 -1.192 0.00 0.00 +0.078 C BRANCH 46 47 ATOM 47 C UNK A 0 -3.240 1.011 0.009 0.00 0.00 +0.217 C ATOM 48 N LYS A 1 -4.338 1.821 0.171 0.00 0.00 -0.304 N ATOM 49 H LYS A 1 -4.774 2.146 -0.680 0.00 0.00 +0.149 HD ATOM 50 O UNK A 0 -2.935 0.156 0.842 0.00 0.00 -0.275 OA BRANCH 48 51 ATOM 51 CA LYS A 1 -5.308 1.564 1.242 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LYS A 1 -6.310 0.494 0.760 0.00 0.00 +0.234 C ATOM 53 N PHE A 2 -7.115 -0.047 1.737 0.00 0.00 -0.301 N ATOM 54 H PHE A 2 -7.208 0.460 2.608 0.00 0.00 +0.150 HD ATOM 55 O LYS A 1 -6.420 0.169 -0.422 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 CA PHE A 2 -8.228 -0.928 1.357 0.00 0.00 +0.186 C BRANCH 56 57 ATOM 57 C PHE A 2 -9.374 -0.031 0.868 0.00 0.00 +0.326 C ATOM 58 O PHE A 2 -9.590 1.130 1.202 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 OXT PHE A 2 -10.173 -0.642 -0.034 0.00 0.00 -0.479 OA ATOM 60 HXT PHE A 2 -10.817 0.041 -0.308 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 BRANCH 56 61 ATOM 61 CB PHE A 2 -8.682 -1.770 2.563 0.00 0.00 +0.069 C BRANCH 61 62 ATOM 62 CG PHE A 2 -9.666 -2.863 2.215 0.00 0.00 -0.045 A ATOM 63 CD2 PHE A 2 -10.996 -2.797 2.658 0.00 0.00 +0.004 A ATOM 64 CE2 PHE A 2 -11.907 -3.800 2.325 0.00 0.00 +0.000 A ATOM 65 CZ PHE A 2 -11.499 -4.895 1.562 0.00 0.00 +0.000 A ATOM 66 CE1 PHE A 2 -10.178 -4.974 1.121 0.00 0.00 +0.000 A ATOM 67 CD1 PHE A 2 -9.265 -3.966 1.441 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 56 61 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 68 ATOM 68 CB LYS A 1 -6.070 2.852 1.607 0.00 0.00 +0.032 C BRANCH 68 69 ATOM 69 CG LYS A 1 -5.159 3.907 2.239 0.00 0.00 +0.003 C BRANCH 69 70 ATOM 70 CD LYS A 1 -5.858 5.247 2.503 0.00 0.00 +0.015 C BRANCH 70 71 ATOM 71 CE LYS A 1 -6.981 5.146 3.534 0.00 0.00 +0.077 C BRANCH 71 72 ATOM 72 NZ LYS A 1 -7.506 6.465 3.865 0.00 0.00 -0.330 NA ATOM 73 HZ1 LYS A 1 -7.694 6.992 3.009 0.00 0.00 +0.118 HD ATOM 74 HZ2 LYS A 1 -6.789 7.000 4.353 0.00 0.00 +0.118 HD ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 51 68 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 75 ATOM 75 C UNK A 0 -2.833 2.288 -2.267 0.00 0.00 +0.015 C BRANCH 75 77 ATOM 76 C UNK A 0 -4.001 2.886 -4.421 0.00 0.00 +0.007 C ATOM 77 C UNK A 0 -3.656 1.743 -3.463 0.00 0.00 -0.016 C ATOM 78 C UNK A 0 -4.936 1.014 -3.069 0.00 0.00 +0.007 C ENDBRANCH 75 77 ENDBRANCH 46 75 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 32