REMARK Name = BDB032996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 7 -0.411 -1.966 -0.112 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LEU A 6 1.667 -1.009 -1.074 0.00 0.00 +0.234 C ATOM 3 N HIS A 7 0.359 -0.869 -0.704 0.00 0.00 -0.302 N ATOM 4 H HIS A 7 -0.050 0.055 -0.599 0.00 0.00 +0.150 HD ATOM 5 O LEU A 6 2.234 -2.105 -1.084 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LEU A 6 2.397 0.294 -1.469 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C VAL A 5 4.623 0.410 -0.381 0.00 0.00 +0.234 C ATOM 8 N LEU A 6 3.825 -0.041 -1.409 0.00 0.00 -0.302 N ATOM 9 H LEU A 6 4.069 -0.937 -1.822 0.00 0.00 +0.150 HD ATOM 10 O VAL A 5 4.282 1.304 0.396 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA VAL A 5 5.965 -0.336 -0.222 0.00 0.00 +0.161 C BRANCH 11 13 ATOM 12 C LYS A 4 8.264 0.507 0.230 0.00 0.00 +0.234 C ATOM 13 N VAL A 5 6.902 0.601 0.383 0.00 0.00 -0.302 N ATOM 14 H VAL A 5 6.501 1.333 0.961 0.00 0.00 +0.150 HD ATOM 15 O LYS A 4 8.803 -0.379 -0.432 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA LYS A 4 9.062 1.645 0.900 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C PRO A 3 10.488 0.627 2.615 0.00 0.00 +0.234 C ATOM 18 N LYS A 4 10.361 1.146 1.342 0.00 0.00 -0.302 N ATOM 19 H LYS A 4 10.927 0.665 0.639 0.00 0.00 +0.150 HD ATOM 20 O PRO A 3 9.575 0.705 3.441 0.00 0.00 -0.274 OA BRANCH 17 23 ATOM 21 C LEU A 2 13.329 0.075 1.003 0.00 0.00 +0.237 C ATOM 22 N PRO A 3 13.046 0.263 2.340 0.00 0.00 -0.288 N ATOM 23 CA PRO A 3 11.762 -0.209 2.894 0.00 0.00 +0.162 C ATOM 24 CB PRO A 3 12.003 -0.279 4.410 0.00 0.00 +0.033 C ATOM 25 CG PRO A 3 13.500 -0.482 4.527 0.00 0.00 +0.021 C ATOM 26 CD PRO A 3 14.038 0.390 3.406 0.00 0.00 +0.109 C ATOM 27 O LEU A 2 12.445 -0.293 0.219 0.00 0.00 -0.274 OA BRANCH 21 28 ATOM 28 CA LEU A 2 14.761 0.321 0.470 0.00 0.00 +0.159 C BRANCH 28 30 ATOM 29 C ILE A 1 15.560 -2.009 0.512 0.00 0.00 +0.231 C ATOM 30 N LEU A 2 15.104 -0.930 -0.223 0.00 0.00 -0.303 N ATOM 31 H LEU A 2 14.486 -1.172 -0.987 0.00 0.00 +0.149 HD ATOM 32 O ILE A 1 15.962 -1.897 1.669 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 CA ILE A 1 15.511 -3.377 -0.212 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N ILE A 1 14.242 -3.511 -0.969 0.00 0.00 -0.320 NA ATOM 35 H1 ILE A 1 14.253 -2.972 -1.829 0.00 0.00 +0.119 HD ATOM 36 H2 ILE A 1 13.461 -3.185 -0.398 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB ILE A 1 16.733 -3.703 -1.106 0.00 0.00 +0.011 C ATOM 38 CG2 ILE A 1 16.932 -2.761 -2.299 0.00 0.00 +0.009 C BRANCH 37 40 ATOM 39 CD1 ILE A 1 18.853 -2.655 0.006 0.00 0.00 +0.004 C ATOM 40 CG1 ILE A 1 18.033 -3.902 -0.293 0.00 0.00 +0.002 C ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 29 33 ENDBRANCH 28 30 BRANCH 28 41 ATOM 41 CB LEU A 2 14.773 1.487 -0.530 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 CG LEU A 2 14.463 2.869 0.083 0.00 0.00 -0.015 C ATOM 43 CD2 LEU A 2 15.510 3.299 1.111 0.00 0.00 +0.007 C ATOM 44 CD1 LEU A 2 14.377 3.920 -1.027 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 21 28 ENDBRANCH 17 23 ENDBRANCH 16 18 BRANCH 16 45 ATOM 45 CB LYS A 4 9.162 2.891 0.007 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 CG LYS A 4 9.459 2.689 -1.485 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 CD LYS A 4 10.816 2.050 -1.776 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 CE LYS A 4 11.197 2.087 -3.257 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 NZ LYS A 4 10.248 1.351 -4.082 0.00 0.00 -0.330 NA ATOM 50 HZ1 LYS A 4 10.631 1.227 -5.018 0.00 0.00 +0.118 HD ATOM 51 HZ2 LYS A 4 10.118 0.413 -3.697 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 16 45 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 52 ATOM 52 CB VAL A 5 5.739 -1.632 0.602 0.00 0.00 +0.012 C ATOM 53 CG2 VAL A 5 5.460 -1.359 2.085 0.00 0.00 +0.009 C ATOM 54 CG1 VAL A 5 6.896 -2.624 0.470 0.00 0.00 +0.009 C ENDBRANCH 11 52 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 55 ATOM 55 CB LEU A 6 2.037 0.778 -2.879 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 CG LEU A 6 0.661 1.460 -3.035 0.00 0.00 -0.015 C ATOM 57 CD2 LEU A 6 0.503 2.688 -2.134 0.00 0.00 +0.007 C ATOM 58 CD1 LEU A 6 0.452 1.875 -4.496 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 6 55 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 59 ATOM 59 C HIS A 7 -1.913 -1.678 -0.319 0.00 0.00 +0.234 C ATOM 60 N LYS A 8 -2.771 -2.680 0.095 0.00 0.00 -0.302 N ATOM 61 H LYS A 8 -2.488 -3.226 0.899 0.00 0.00 +0.150 HD ATOM 62 O HIS A 7 -2.311 -0.660 -0.891 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 CA LYS A 8 -4.215 -2.499 -0.049 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C LYS A 8 -4.744 -1.559 1.055 0.00 0.00 +0.234 C ATOM 65 N ARG A 9 -5.966 -1.004 0.756 0.00 0.00 -0.302 N ATOM 66 H ARG A 9 -6.472 -1.360 -0.063 0.00 0.00 +0.150 HD ATOM 67 O LYS A 8 -4.139 -1.342 2.101 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 CA ARG A 9 -6.608 0.027 1.560 0.00 0.00 +0.159 C BRANCH 68 69 ATOM 69 C ARG A 9 -8.114 0.083 1.174 0.00 0.00 +0.234 C ATOM 70 N THR A 10 -8.803 1.189 1.600 0.00 0.00 -0.300 N ATOM 71 H THR A 10 -8.373 1.865 2.224 0.00 0.00 +0.150 HD ATOM 72 O ARG A 9 -8.674 -0.823 0.553 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 CA THR A 10 -10.257 1.274 1.550 0.00 0.00 +0.187 C BRANCH 73 74 ATOM 74 C THR A 10 -10.800 1.447 0.107 0.00 0.00 +0.236 C ATOM 75 N LEU A 11 -11.806 0.564 -0.204 0.00 0.00 -0.302 N ATOM 76 H LEU A 11 -12.045 -0.182 0.450 0.00 0.00 +0.150 HD ATOM 77 O THR A 10 -10.407 2.300 -0.683 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 CA LEU A 11 -12.567 0.566 -1.450 0.00 0.00 +0.159 C BRANCH 78 79 ATOM 79 C LEU A 11 -13.746 -0.411 -1.232 0.00 0.00 +0.234 C ATOM 80 N GLY A 12 -14.584 -0.625 -2.299 0.00 0.00 -0.305 N ATOM 81 H GLY A 12 -14.611 0.071 -3.034 0.00 0.00 +0.149 HD ATOM 82 O LEU A 11 -13.957 -0.934 -0.133 0.00 0.00 -0.274 OA BRANCH 80 83 ATOM 83 CA GLY A 12 -15.744 -1.498 -2.172 0.00 0.00 +0.200 C BRANCH 83 84 ATOM 84 C GLY A 12 -16.933 -0.724 -1.601 0.00 0.00 +0.231 C ATOM 85 N LEU A 13 -16.771 -0.331 -0.285 0.00 0.00 -0.301 N ATOM 86 H LEU A 13 -15.832 -0.441 0.094 0.00 0.00 +0.150 HD ATOM 87 O GLY A 12 -17.926 -0.452 -2.273 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 CA LEU A 13 -17.579 0.765 0.240 0.00 0.00 +0.182 C BRANCH 88 89 ATOM 89 C LEU A 13 -16.959 2.077 -0.263 0.00 0.00 +0.325 C ATOM 90 O LEU A 13 -15.823 2.230 -0.692 0.00 0.00 -0.249 OA BRANCH 89 91 ATOM 91 OXT LEU A 13 -17.801 3.126 -0.162 0.00 0.00 -0.479 OA ATOM 92 HXT LEU A 13 -17.300 3.885 -0.529 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 BRANCH 88 93 ATOM 93 CB LEU A 13 -17.598 0.780 1.774 0.00 0.00 +0.036 C BRANCH 93 94 ATOM 94 CG LEU A 13 -18.169 -0.486 2.441 0.00 0.00 -0.015 C ATOM 95 CD2 LEU A 13 -19.600 -0.790 1.995 0.00 0.00 +0.007 C ATOM 96 CD1 LEU A 13 -18.129 -0.324 3.964 0.00 0.00 +0.007 C ENDBRANCH 93 94 ENDBRANCH 88 93 ENDBRANCH 85 88 ENDBRANCH 83 84 ENDBRANCH 80 83 ENDBRANCH 78 79 BRANCH 78 97 ATOM 97 CB LEU A 11 -11.720 0.270 -2.702 0.00 0.00 +0.034 C BRANCH 97 98 ATOM 98 CG LEU A 11 -10.711 -0.895 -2.614 0.00 0.00 -0.015 C ATOM 99 CD2 LEU A 11 -9.896 -0.957 -3.910 0.00 0.00 +0.007 C ATOM 100 CD1 LEU A 11 -11.367 -2.251 -2.358 0.00 0.00 +0.007 C ENDBRANCH 97 98 ENDBRANCH 78 97 ENDBRANCH 75 78 ENDBRANCH 73 74 BRANCH 73 101 ATOM 101 CB THR A 10 -10.767 2.454 2.417 0.00 0.00 +0.141 C ATOM 102 CG2 THR A 10 -11.499 1.952 3.657 0.00 0.00 +0.040 C BRANCH 101 103 ATOM 103 OG1 THR A 10 -9.667 3.260 2.880 0.00 0.00 -0.390 OA ATOM 104 HG1 THR A 10 -9.399 3.837 2.115 0.00 0.00 +0.210 HD ENDBRANCH 101 103 ENDBRANCH 73 101 ENDBRANCH 70 73 ENDBRANCH 68 69 BRANCH 68 105 ATOM 105 CB ARG A 9 -5.877 1.372 1.418 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 CG ARG A 9 -5.821 1.879 -0.030 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 CD ARG A 9 -5.585 3.388 -0.122 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 NE ARG A 9 -6.714 4.131 0.397 0.00 0.00 -0.356 N ATOM 109 HE ARG A 9 -6.635 4.435 1.363 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 CZ ARG A 9 -7.968 4.217 -0.076 0.00 0.00 +0.188 C ATOM 111 NH1 ARG A 9 -8.918 4.642 0.688 0.00 0.00 -0.269 NA ATOM 112 HH1 ARG A 9 -9.759 4.670 0.094 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 NH2 ARG A 9 -8.215 3.836 -1.340 0.00 0.00 -0.370 N ATOM 114 HH21 ARG A 9 -9.127 3.369 -1.417 0.00 0.00 +0.159 HD ATOM 115 HH22 ARG A 9 -7.516 3.232 -1.742 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 68 105 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 116 ATOM 116 CB LYS A 8 -4.951 -3.842 0.022 0.00 0.00 +0.032 C BRANCH 116 117 ATOM 117 CG LYS A 8 -4.885 -4.656 -1.274 0.00 0.00 +0.003 C BRANCH 117 118 ATOM 118 CD LYS A 8 -5.512 -4.018 -2.524 0.00 0.00 +0.015 C BRANCH 118 119 ATOM 119 CE LYS A 8 -6.950 -3.523 -2.352 0.00 0.00 +0.077 C BRANCH 119 120 ATOM 120 NZ LYS A 8 -7.000 -2.198 -1.733 0.00 0.00 -0.330 NA ATOM 121 HZ1 LYS A 8 -6.689 -1.506 -2.417 0.00 0.00 +0.118 HD ATOM 122 HZ2 LYS A 8 -7.979 -1.964 -1.538 0.00 0.00 +0.118 HD ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 63 116 ENDBRANCH 60 63 ENDBRANCH 1 59 BRANCH 1 123 ATOM 123 CB HIS A 7 -0.002 -2.227 1.351 0.00 0.00 +0.086 C BRANCH 123 124 ATOM 124 CG HIS A 7 0.137 -0.986 2.171 0.00 0.00 +0.038 A ATOM 125 ND1 HIS A 7 1.357 -0.432 2.479 0.00 0.00 -0.348 N ATOM 126 HD1 HIS A 7 2.264 -0.788 2.220 0.00 0.00 +0.166 HD ATOM 127 CE1 HIS A 7 1.128 0.680 3.237 0.00 0.00 +0.196 A ATOM 128 NE2 HIS A 7 -0.155 0.881 3.421 0.00 0.00 -0.244 NA ATOM 129 CD2 HIS A 7 -0.784 -0.150 2.766 0.00 0.00 +0.133 A ENDBRANCH 123 124 ENDBRANCH 1 123 TORSDOF 57