REMARK Name = BDB064410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 6 -1.338 -1.151 -1.358 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C VAL A 5 -0.322 0.721 -0.029 0.00 0.00 +0.234 C ATOM 3 N HIS A 6 -0.468 0.028 -1.203 0.00 0.00 -0.302 N ATOM 4 H HIS A 6 -0.132 0.450 -2.058 0.00 0.00 +0.150 HD ATOM 5 O VAL A 5 -0.646 0.248 1.064 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA VAL A 5 0.398 2.096 -0.080 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C GLU A 4 2.748 1.232 0.069 0.00 0.00 +0.234 C ATOM 8 N VAL A 5 1.710 1.981 0.564 0.00 0.00 -0.302 N ATOM 9 H VAL A 5 1.773 2.362 1.502 0.00 0.00 +0.150 HD ATOM 10 O GLU A 4 2.648 0.557 -0.958 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA GLU A 4 4.045 1.224 0.920 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C THR A 3 6.255 0.094 0.586 0.00 0.00 +0.236 C ATOM 13 N GLU A 4 5.012 0.460 0.128 0.00 0.00 -0.302 N ATOM 14 H GLU A 4 4.635 0.040 -0.720 0.00 0.00 +0.150 HD ATOM 15 O THR A 3 6.690 0.464 1.679 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA THR A 3 7.047 -0.818 -0.379 0.00 0.00 +0.187 C BRANCH 16 18 ATOM 17 C ARG A 2 9.209 0.350 -0.522 0.00 0.00 +0.234 C ATOM 18 N THR A 3 8.471 -0.710 -0.064 0.00 0.00 -0.300 N ATOM 19 H THR A 3 8.749 -1.176 0.797 0.00 0.00 +0.150 HD ATOM 20 O ARG A 2 8.784 1.153 -1.355 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA ARG A 2 10.607 0.508 0.112 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C ALA A 1 12.255 0.499 -1.728 0.00 0.00 +0.234 C ATOM 23 N ARG A 2 11.423 1.208 -0.886 0.00 0.00 -0.302 N ATOM 24 H ARG A 2 10.958 2.021 -1.285 0.00 0.00 +0.150 HD ATOM 25 O ALA A 1 12.622 -0.651 -1.486 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA ALA A 1 12.709 1.276 -2.984 0.00 0.00 +0.156 C ATOM 27 CB ALA A 1 11.524 1.505 -3.920 0.00 0.00 +0.038 C BRANCH 26 30 ATOM 28 C UNK A 0 15.606 0.089 -5.134 0.00 0.00 +0.109 C ATOM 29 C UNK A 0 14.593 1.049 -4.571 0.00 0.00 +0.211 C ATOM 30 N ALA A 1 13.754 0.504 -3.639 0.00 0.00 -0.304 N ATOM 31 H ALA A 1 13.866 -0.461 -3.348 0.00 0.00 +0.149 HD ATOM 32 O UNK A 0 14.531 2.217 -4.933 0.00 0.00 -0.276 OA ENDBRANCH 26 30 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 33 ATOM 33 CB ARG A 2 10.530 1.349 1.398 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 CG ARG A 2 10.335 0.542 2.690 0.00 0.00 +0.023 C BRANCH 34 35 ATOM 35 CD ARG A 2 11.634 0.058 3.339 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 NE ARG A 2 12.380 -0.807 2.446 0.00 0.00 -0.356 N ATOM 37 HE ARG A 2 12.799 -0.302 1.672 0.00 0.00 +0.162 HD BRANCH 36 38 ATOM 38 CZ ARG A 2 13.184 -1.824 2.833 0.00 0.00 +0.188 C ATOM 39 NH1 ARG A 2 13.272 -2.404 3.970 0.00 0.00 -0.269 NA ATOM 40 HH1 ARG A 2 12.623 -1.980 4.635 0.00 0.00 +0.190 HD BRANCH 38 41 ATOM 41 NH2 ARG A 2 13.941 -2.263 1.811 0.00 0.00 -0.370 N ATOM 42 HH21 ARG A 2 13.437 -2.333 0.938 0.00 0.00 +0.159 HD ATOM 43 HH22 ARG A 2 14.374 -3.148 2.067 0.00 0.00 +0.159 HD ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 44 ATOM 44 CB THR A 3 6.548 -2.272 -0.255 0.00 0.00 +0.141 C ATOM 45 CG2 THR A 3 7.018 -3.128 -1.426 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 OG1 THR A 3 7.058 -2.862 0.948 0.00 0.00 -0.390 OA ATOM 47 HG1 THR A 3 6.669 -3.751 1.017 0.00 0.00 +0.210 HD ENDBRANCH 44 46 ENDBRANCH 16 44 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 48 ATOM 48 CB GLU A 4 4.549 2.642 1.235 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 CG GLU A 4 4.203 3.131 2.645 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 CD GLU A 4 4.924 2.354 3.711 0.00 0.00 +0.305 C ATOM 51 OE1 GLU A 4 4.679 1.210 4.052 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 OE2 GLU A 4 5.902 3.057 4.303 0.00 0.00 -0.481 OA ATOM 53 HE2 GLU A 4 6.312 2.403 4.910 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 11 48 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 54 ATOM 54 CB VAL A 5 0.350 3.030 -1.318 0.00 0.00 +0.012 C ATOM 55 CG2 VAL A 5 1.326 2.725 -2.458 0.00 0.00 +0.009 C ATOM 56 CG1 VAL A 5 -1.075 3.181 -1.866 0.00 0.00 +0.009 C ENDBRANCH 6 54 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 57 ATOM 57 C HIS A 6 -2.812 -0.664 -1.369 0.00 0.00 +0.234 C ATOM 58 N LEU A 7 -3.796 -1.636 -1.462 0.00 0.00 -0.302 N ATOM 59 H LEU A 7 -3.565 -2.569 -1.142 0.00 0.00 +0.150 HD ATOM 60 O HIS A 6 -3.103 0.535 -1.378 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 CA LEU A 7 -5.187 -1.258 -1.200 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C LEU A 7 -5.482 -1.504 0.299 0.00 0.00 +0.234 C ATOM 63 N ARG A 8 -6.603 -0.861 0.779 0.00 0.00 -0.302 N ATOM 64 H ARG A 8 -7.275 -0.553 0.071 0.00 0.00 +0.150 HD ATOM 65 O LEU A 7 -4.764 -2.217 0.997 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 CA ARG A 8 -7.101 -1.093 2.146 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 C ARG A 8 -8.481 -0.408 2.249 0.00 0.00 +0.234 C ATOM 68 N LYS A 9 -8.530 0.857 1.673 0.00 0.00 -0.302 N ATOM 69 H LYS A 9 -7.686 1.111 1.169 0.00 0.00 +0.150 HD ATOM 70 O ARG A 8 -9.437 -0.888 2.852 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 CA LYS A 9 -9.772 1.258 1.019 0.00 0.00 +0.159 C BRANCH 71 72 ATOM 72 C LYS A 9 -9.694 0.687 -0.415 0.00 0.00 +0.234 C ATOM 73 N UNK A 10 -10.845 0.753 -1.152 0.00 0.00 -0.301 N ATOM 74 H UNK A 10 -11.637 1.304 -0.829 0.00 0.00 +0.150 HD ATOM 75 O LYS A 9 -8.655 0.202 -0.875 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C UNK A 10 -10.882 0.356 -2.562 0.00 0.00 +0.184 C BRANCH 76 77 ATOM 77 C UNK A 10 -12.043 1.121 -3.214 0.00 0.00 +0.233 C ATOM 78 O UNK A 10 -12.627 2.039 -2.635 0.00 0.00 -0.274 OA ATOM 79 N UNK A 10 -12.355 0.844 -4.511 0.00 0.00 -0.328 N ATOM 80 H UNK A 10 -12.178 -0.067 -4.918 0.00 0.00 +0.145 HD ATOM 81 H UNK A 10 -13.162 1.340 -4.867 0.00 0.00 +0.145 HD ENDBRANCH 76 77 BRANCH 76 82 ATOM 82 C UNK A 10 -10.987 -1.169 -2.712 0.00 0.00 +0.187 C BRANCH 82 83 ATOM 83 O UNK A 10 -12.151 -1.677 -2.062 0.00 0.00 -0.393 OA ATOM 84 H UNK A 10 -12.021 -1.550 -1.103 0.00 0.00 +0.209 HD ENDBRANCH 82 83 ENDBRANCH 76 82 ENDBRANCH 73 76 ENDBRANCH 71 72 BRANCH 71 85 ATOM 85 CB LYS A 9 -9.977 2.778 1.036 0.00 0.00 +0.032 C BRANCH 85 86 ATOM 86 CG LYS A 9 -8.990 3.570 0.169 0.00 0.00 +0.003 C BRANCH 86 87 ATOM 87 CD LYS A 9 -9.133 5.088 0.341 0.00 0.00 +0.015 C BRANCH 87 88 ATOM 88 CE LYS A 9 -10.519 5.679 0.057 0.00 0.00 +0.077 C BRANCH 88 89 ATOM 89 NZ LYS A 9 -11.000 5.427 -1.291 0.00 0.00 -0.330 NA ATOM 90 HZ1 LYS A 9 -10.304 5.725 -1.975 0.00 0.00 +0.118 HD ATOM 91 HZ2 LYS A 9 -11.173 4.437 -1.455 0.00 0.00 +0.118 HD ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 71 85 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 92 ATOM 92 CB ARG A 8 -6.146 -0.509 3.205 0.00 0.00 +0.033 C BRANCH 92 93 ATOM 93 CG ARG A 8 -5.820 -1.460 4.367 0.00 0.00 +0.023 C BRANCH 93 94 ATOM 94 CD ARG A 8 -7.023 -1.873 5.216 0.00 0.00 +0.115 C BRANCH 94 95 ATOM 95 NE ARG A 8 -7.707 -3.003 4.606 0.00 0.00 -0.356 N ATOM 96 HE ARG A 8 -7.101 -3.825 4.575 0.00 0.00 +0.162 HD BRANCH 95 97 ATOM 97 CZ ARG A 8 -8.931 -3.411 5.018 0.00 0.00 +0.188 C ATOM 98 NH1 ARG A 8 -9.152 -4.649 5.268 0.00 0.00 -0.269 NA ATOM 99 HH1 ARG A 8 -10.121 -4.760 5.564 0.00 0.00 +0.190 HD BRANCH 97 100 ATOM 100 NH2 ARG A 8 -9.864 -2.449 5.092 0.00 0.00 -0.370 N ATOM 101 HH21 ARG A 8 -9.718 -1.728 4.380 0.00 0.00 +0.159 HD ATOM 102 HH22 ARG A 8 -10.814 -2.777 5.023 0.00 0.00 +0.159 HD ENDBRANCH 97 100 ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 66 92 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 103 ATOM 103 CB LEU A 7 -6.178 -1.911 -2.175 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 CG LEU A 7 -6.080 -3.435 -2.386 0.00 0.00 -0.015 C ATOM 105 CD2 LEU A 7 -6.447 -4.242 -1.141 0.00 0.00 +0.007 C ATOM 106 CD1 LEU A 7 -7.002 -3.836 -3.541 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 61 103 ENDBRANCH 58 61 ENDBRANCH 1 57 BRANCH 1 107 ATOM 107 CB HIS A 6 -1.090 -2.294 -0.359 0.00 0.00 +0.086 C BRANCH 107 108 ATOM 108 CG HIS A 6 0.351 -2.650 -0.209 0.00 0.00 +0.038 A ATOM 109 ND1 HIS A 6 1.124 -2.118 0.797 0.00 0.00 -0.348 N ATOM 110 HD1 HIS A 6 0.808 -1.436 1.482 0.00 0.00 +0.166 HD ATOM 111 CE1 HIS A 6 2.376 -2.646 0.683 0.00 0.00 +0.196 A ATOM 112 NE2 HIS A 6 2.464 -3.466 -0.343 0.00 0.00 -0.244 NA ATOM 113 CD2 HIS A 6 1.204 -3.490 -0.894 0.00 0.00 +0.133 A ENDBRANCH 107 108 ENDBRANCH 1 107 TORSDOF 50