REMARK Name = BDB046678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLN A 6 -1.570 -1.510 1.464 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C GLN A 6 -2.958 -0.871 1.681 0.00 0.00 +0.234 C ATOM 3 N UNK A 7 -3.971 -1.761 1.948 0.00 0.00 -0.301 N ATOM 4 H UNK A 7 -3.776 -2.769 1.934 0.00 0.00 +0.150 HD ATOM 5 O GLN A 6 -3.132 0.346 1.623 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 7 -5.345 -1.328 2.201 0.00 0.00 +0.182 C BRANCH 6 7 ATOM 7 C UNK A 7 -6.083 -2.445 2.938 0.00 0.00 +0.325 C ATOM 8 O UNK A 7 -5.796 -3.632 2.943 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O UNK A 7 -7.166 -2.010 3.611 0.00 0.00 -0.479 OA ATOM 10 H UNK A 7 -7.527 -2.820 4.031 0.00 0.00 +0.295 HD ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C UNK A 7 -6.065 -0.970 0.891 0.00 0.00 +0.034 C BRANCH 11 12 ATOM 12 C UNK A 7 -6.601 0.466 0.864 0.00 0.00 +0.004 C BRANCH 12 13 ATOM 13 C UNK A 7 -7.751 0.762 1.834 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C UNK A 7 -9.029 -0.038 1.579 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 N UNK A 7 -9.537 0.161 0.238 0.00 0.00 -0.311 N ATOM 16 H UNK A 7 -9.155 -0.415 -0.501 0.00 0.00 +0.149 HD ATOM 17 C UNK A 7 -10.414 1.175 -0.067 0.00 0.00 +0.245 C ATOM 18 O UNK A 7 -10.889 1.969 0.733 0.00 0.00 -0.270 OA BRANCH 17 19 ATOM 19 C UNK A 7 -10.767 1.310 -1.493 0.00 0.00 +0.058 A ATOM 20 C UNK A 7 -11.501 0.295 -2.147 0.00 0.00 -0.004 A ATOM 21 C UNK A 7 -11.937 0.505 -3.466 0.00 0.00 +0.009 A ATOM 22 C UNK A 7 -11.663 1.704 -4.122 0.00 0.00 +0.001 A ATOM 23 C UNK A 7 -10.930 2.698 -3.475 0.00 0.00 +0.016 A ATOM 24 C UNK A 7 -10.472 2.507 -2.162 0.00 0.00 +0.074 A BRANCH 20 25 ATOM 25 C UNK A 7 -11.841 -1.006 -1.504 0.00 0.00 +0.004 A ATOM 26 C UNK A 7 -10.998 -2.217 -1.695 0.00 0.00 +0.026 A ATOM 27 C UNK A 7 -11.313 -3.388 -1.007 0.00 0.00 +0.140 A ATOM 28 C UNK A 7 -10.526 -4.534 -1.129 0.00 0.00 +0.092 A ATOM 29 C UNK A 7 -9.413 -4.516 -1.956 0.00 0.00 +0.120 A ATOM 30 C UNK A 7 -9.075 -3.369 -2.662 0.00 0.00 +0.046 A ATOM 31 O UNK A 7 -12.398 -3.486 -0.180 0.00 0.00 -0.455 OA ATOM 32 C UNK A 7 -13.239 -2.395 -0.027 0.00 0.00 +0.140 A ATOM 33 C UNK A 7 -14.317 -2.535 0.757 0.00 0.00 +0.097 A ATOM 34 C UNK A 7 -15.249 -1.413 0.976 0.00 0.00 +0.183 A ATOM 35 O UNK A 7 -16.252 -1.545 1.665 0.00 0.00 -0.288 OA ATOM 36 C UNK A 7 -14.926 -0.123 0.333 0.00 0.00 +0.051 A ATOM 37 C UNK A 7 -13.842 0.006 -0.444 0.00 0.00 +0.016 A ATOM 38 C UNK A 7 -9.867 -2.223 -2.532 0.00 0.00 +0.016 A ATOM 39 C UNK A 7 -12.932 -1.120 -0.698 0.00 0.00 +0.026 A BRANCH 29 40 ATOM 40 O UNK A 7 -8.675 -5.657 -2.050 0.00 0.00 -0.507 OA ATOM 41 H UNK A 7 -7.942 -5.515 -2.670 0.00 0.00 +0.292 HD ENDBRANCH 29 40 ENDBRANCH 20 25 BRANCH 24 42 ATOM 42 C UNK A 7 -9.652 3.601 -1.590 0.00 0.00 +0.363 C ATOM 43 O UNK A 7 -9.829 4.780 -1.857 0.00 0.00 -0.243 OA BRANCH 42 44 ATOM 44 O UNK A 7 -8.601 3.082 -0.903 0.00 0.00 -0.332 OA BRANCH 44 45 ATOM 45 N UNK A 7 -7.646 4.054 -0.624 0.00 0.00 -0.063 N ATOM 46 C UNK A 7 -6.518 4.120 -1.373 0.00 0.00 +0.255 C ATOM 47 O UNK A 7 -6.242 3.462 -2.363 0.00 0.00 -0.272 OA ATOM 48 C UNK A 7 -5.612 5.133 -0.737 0.00 0.00 +0.109 C ATOM 49 C UNK A 7 -6.317 5.510 0.561 0.00 0.00 +0.109 C ATOM 50 C UNK A 7 -7.552 4.652 0.586 0.00 0.00 +0.255 C ATOM 51 O UNK A 7 -8.278 4.526 1.558 0.00 0.00 -0.272 OA ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 24 42 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 53 ATOM 52 C ALA A 5 0.469 -0.734 0.267 0.00 0.00 +0.234 C ATOM 53 N GLN A 6 -0.669 -0.465 0.981 0.00 0.00 -0.302 N ATOM 54 H GLN A 6 -0.974 0.493 1.133 0.00 0.00 +0.150 HD ATOM 55 O ALA A 5 0.826 -1.879 -0.020 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 CA ALA A 5 1.289 0.497 -0.155 0.00 0.00 +0.156 C ATOM 57 CB ALA A 5 0.557 1.308 -1.216 0.00 0.00 +0.038 C BRANCH 56 59 ATOM 58 C PHE A 4 3.726 0.736 -0.535 0.00 0.00 +0.234 C ATOM 59 N ALA A 5 2.570 0.006 -0.654 0.00 0.00 -0.303 N ATOM 60 H ALA A 5 2.597 -0.992 -0.840 0.00 0.00 +0.149 HD ATOM 61 O PHE A 4 3.695 1.921 -0.193 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 CA PHE A 4 5.042 0.032 -0.966 0.00 0.00 +0.163 C BRANCH 62 64 ATOM 63 C PRO A 3 6.540 1.034 0.764 0.00 0.00 +0.234 C ATOM 64 N PHE A 4 6.175 0.870 -0.555 0.00 0.00 -0.302 N ATOM 65 H PHE A 4 6.451 1.610 -1.190 0.00 0.00 +0.150 HD ATOM 66 O PRO A 3 6.057 0.382 1.686 0.00 0.00 -0.274 OA BRANCH 63 69 ATOM 67 C ARG A 2 9.278 2.072 -0.839 0.00 0.00 +0.237 C ATOM 68 N PRO A 3 8.215 2.654 -0.187 0.00 0.00 -0.288 N ATOM 69 CA PRO A 3 7.544 2.181 1.032 0.00 0.00 +0.162 C ATOM 70 CB PRO A 3 6.807 3.423 1.538 0.00 0.00 +0.033 C ATOM 71 CG PRO A 3 6.478 4.195 0.264 0.00 0.00 +0.021 C ATOM 72 CD PRO A 3 7.678 3.933 -0.630 0.00 0.00 +0.109 C ATOM 73 O ARG A 2 9.642 2.475 -1.949 0.00 0.00 -0.274 OA BRANCH 67 74 ATOM 74 CA ARG A 2 10.061 0.948 -0.126 0.00 0.00 +0.159 C BRANCH 74 76 ATOM 75 C ALA A 1 11.468 -0.981 -0.863 0.00 0.00 +0.230 C ATOM 76 N ARG A 2 10.784 0.183 -1.140 0.00 0.00 -0.303 N ATOM 77 H ARG A 2 10.730 0.522 -2.096 0.00 0.00 +0.149 HD ATOM 78 O ALA A 1 11.512 -1.478 0.259 0.00 0.00 -0.274 OA BRANCH 75 80 ATOM 79 CB ALA A 1 12.844 -2.906 -1.770 0.00 0.00 +0.033 C ATOM 80 CA ALA A 1 12.206 -1.559 -2.090 0.00 0.00 +0.135 C BRANCH 80 81 ATOM 81 N ALA A 1 13.250 -0.609 -2.525 0.00 0.00 -0.320 NA ATOM 82 H1 ALA A 1 13.945 -0.523 -1.779 0.00 0.00 +0.119 HD ATOM 83 H2 ALA A 1 12.847 0.322 -2.625 0.00 0.00 +0.119 HD ENDBRANCH 80 81 ENDBRANCH 75 80 ENDBRANCH 74 76 BRANCH 74 84 ATOM 84 CB ARG A 2 11.020 1.548 0.922 0.00 0.00 +0.033 C BRANCH 84 85 ATOM 85 CG ARG A 2 12.087 2.475 0.311 0.00 0.00 +0.023 C BRANCH 85 86 ATOM 86 CD ARG A 2 13.254 2.752 1.259 0.00 0.00 +0.115 C BRANCH 86 87 ATOM 87 NE ARG A 2 14.127 1.587 1.332 0.00 0.00 -0.356 N ATOM 88 HE ARG A 2 13.627 0.747 1.602 0.00 0.00 +0.162 HD BRANCH 87 89 ATOM 89 CZ ARG A 2 15.381 1.639 1.837 0.00 0.00 +0.188 C ATOM 90 NH1 ARG A 2 15.932 0.697 2.511 0.00 0.00 -0.269 NA ATOM 91 HH1 ARG A 2 15.276 -0.079 2.624 0.00 0.00 +0.190 HD BRANCH 89 92 ATOM 92 NH2 ARG A 2 16.091 2.748 1.564 0.00 0.00 -0.370 N ATOM 93 HH21 ARG A 2 16.044 3.000 0.586 0.00 0.00 +0.159 HD ATOM 94 HH22 ARG A 2 17.055 2.602 1.848 0.00 0.00 +0.159 HD ENDBRANCH 89 92 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 74 84 ENDBRANCH 67 74 ENDBRANCH 63 69 ENDBRANCH 62 64 BRANCH 62 95 ATOM 95 CB PHE A 4 5.150 -1.438 -0.524 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 CG PHE A 4 6.420 -2.123 -0.981 0.00 0.00 -0.045 A ATOM 97 CD2 PHE A 4 7.427 -2.428 -0.058 0.00 0.00 +0.004 A ATOM 98 CE2 PHE A 4 8.590 -3.077 -0.472 0.00 0.00 +0.000 A ATOM 99 CZ PHE A 4 8.755 -3.428 -1.811 0.00 0.00 +0.000 A ATOM 100 CE1 PHE A 4 7.765 -3.118 -2.740 0.00 0.00 +0.000 A ATOM 101 CD1 PHE A 4 6.600 -2.469 -2.327 0.00 0.00 +0.004 A ENDBRANCH 95 96 ENDBRANCH 62 95 ENDBRANCH 58 62 ENDBRANCH 56 59 ENDBRANCH 52 56 ENDBRANCH 1 53 BRANCH 1 102 ATOM 102 CB GLN A 6 -1.054 -2.131 2.777 0.00 0.00 +0.041 C BRANCH 102 103 ATOM 103 CG GLN A 6 -0.457 -3.528 2.594 0.00 0.00 +0.098 C BRANCH 103 104 ATOM 104 CD GLN A 6 -1.490 -4.542 2.153 0.00 0.00 +0.211 C ATOM 105 OE1 GLN A 6 -2.656 -4.264 1.893 0.00 0.00 -0.276 OA ATOM 106 NE2 GLN A 6 -1.024 -5.817 2.056 0.00 0.00 -0.329 N ATOM 107 HE21 GLN A 6 -1.655 -6.526 1.702 0.00 0.00 +0.145 HD ATOM 108 HE22 GLN A 6 -0.039 -6.037 2.102 0.00 0.00 +0.145 HD ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 1 102 TORSDOF 36