REMARK Name = BDB032997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C HIS A 7 -4.503 -0.333 1.473 0.00 0.00 +0.234 C ATOM 2 N LYS A 8 -3.978 -1.599 1.290 0.00 0.00 -0.302 N ATOM 3 H LYS A 8 -4.230 -2.322 1.958 0.00 0.00 +0.150 HD ATOM 4 O HIS A 7 -4.307 0.602 0.701 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA HIS A 7 -5.400 -0.217 2.731 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LEU A 6 -6.090 1.488 4.362 0.00 0.00 +0.234 C ATOM 7 N HIS A 7 -5.619 1.174 3.104 0.00 0.00 -0.302 N ATOM 8 H HIS A 7 -5.011 1.869 2.657 0.00 0.00 +0.150 HD ATOM 9 O LEU A 6 -6.397 0.614 5.178 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA LEU A 6 -6.077 2.990 4.737 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C VAL A 5 -3.623 3.309 4.424 0.00 0.00 +0.234 C ATOM 12 N LEU A 6 -4.741 3.344 5.237 0.00 0.00 -0.302 N ATOM 13 H LEU A 6 -4.601 3.256 6.235 0.00 0.00 +0.150 HD ATOM 14 O VAL A 5 -3.701 3.092 3.216 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA VAL A 5 -2.280 3.494 5.169 0.00 0.00 +0.161 C BRANCH 15 17 ATOM 16 C LYS A 4 -0.617 3.130 3.321 0.00 0.00 +0.234 C ATOM 17 N VAL A 5 -1.260 2.713 4.470 0.00 0.00 -0.302 N ATOM 18 H VAL A 5 -1.377 1.712 4.553 0.00 0.00 +0.150 HD ATOM 19 O LYS A 4 -0.683 4.275 2.889 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA LYS A 4 0.145 1.990 2.588 0.00 0.00 +0.159 C BRANCH 20 22 ATOM 21 C PRO A 3 1.782 3.234 1.160 0.00 0.00 +0.234 C ATOM 22 N LYS A 4 0.621 2.498 1.302 0.00 0.00 -0.302 N ATOM 23 H LYS A 4 -0.106 2.769 0.649 0.00 0.00 +0.150 HD ATOM 24 O PRO A 3 2.604 3.403 2.058 0.00 0.00 -0.274 OA BRANCH 21 27 ATOM 25 C LEU A 2 1.331 2.167 -1.839 0.00 0.00 +0.237 C ATOM 26 N PRO A 3 1.064 3.400 -1.270 0.00 0.00 -0.288 N ATOM 27 CA PRO A 3 1.962 3.903 -0.217 0.00 0.00 +0.162 C ATOM 28 CB PRO A 3 1.685 5.406 -0.149 0.00 0.00 +0.033 C ATOM 29 CG PRO A 3 0.274 5.533 -0.708 0.00 0.00 +0.021 C ATOM 30 CD PRO A 3 0.273 4.496 -1.818 0.00 0.00 +0.109 C ATOM 31 O LEU A 2 2.316 1.520 -1.464 0.00 0.00 -0.274 OA BRANCH 25 32 ATOM 32 CA LEU A 2 0.479 1.619 -3.012 0.00 0.00 +0.159 C BRANCH 32 34 ATOM 33 C ILE A 1 -1.928 1.209 -3.490 0.00 0.00 +0.231 C ATOM 34 N LEU A 2 -0.933 1.912 -2.849 0.00 0.00 -0.303 N ATOM 35 H LEU A 2 -1.267 2.273 -1.955 0.00 0.00 +0.149 HD ATOM 36 O ILE A 1 -1.728 0.328 -4.321 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 CA ILE A 1 -3.341 1.719 -3.120 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N ILE A 1 -3.315 2.353 -1.782 0.00 0.00 -0.320 NA ATOM 39 H1 ILE A 1 -3.174 1.613 -1.077 0.00 0.00 +0.119 HD ATOM 40 H2 ILE A 1 -4.254 2.699 -1.563 0.00 0.00 +0.119 HD ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 CB ILE A 1 -3.887 2.619 -4.263 0.00 0.00 +0.011 C ATOM 42 CG2 ILE A 1 -5.394 2.855 -4.118 0.00 0.00 +0.009 C BRANCH 41 44 ATOM 43 CD1 ILE A 1 -3.414 5.098 -3.582 0.00 0.00 +0.004 C ATOM 44 CG1 ILE A 1 -3.118 3.934 -4.518 0.00 0.00 +0.002 C ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 45 ATOM 45 CB LEU A 2 1.012 2.156 -4.354 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 CG LEU A 2 2.348 1.522 -4.800 0.00 0.00 -0.015 C ATOM 47 CD2 LEU A 2 2.941 2.322 -5.960 0.00 0.00 +0.007 C ATOM 48 CD1 LEU A 2 2.178 0.060 -5.215 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 25 32 ENDBRANCH 21 27 ENDBRANCH 20 22 BRANCH 20 49 ATOM 49 CB LYS A 4 1.251 1.333 3.435 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 CG LYS A 4 0.775 0.184 4.334 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 CD LYS A 4 1.925 -0.685 4.854 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 CE LYS A 4 2.934 0.090 5.702 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 NZ LYS A 4 3.965 -0.813 6.204 0.00 0.00 -0.330 NA ATOM 54 HZ1 LYS A 4 4.506 -1.159 5.395 0.00 0.00 +0.118 HD ATOM 55 HZ2 LYS A 4 4.646 -0.276 6.737 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 20 49 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 56 ATOM 56 CB VAL A 5 -1.894 4.952 5.521 0.00 0.00 +0.012 C ATOM 57 CG2 VAL A 5 -2.622 6.019 4.697 0.00 0.00 +0.009 C ATOM 58 CG1 VAL A 5 -2.131 5.224 7.013 0.00 0.00 +0.009 C ENDBRANCH 15 56 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 59 ATOM 59 CB LEU A 6 -6.612 3.940 3.655 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 CG LEU A 6 -8.091 3.697 3.276 0.00 0.00 -0.015 C ATOM 61 CD2 LEU A 6 -8.476 4.591 2.093 0.00 0.00 +0.007 C ATOM 62 CD1 LEU A 6 -9.043 3.950 4.447 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 10 59 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 63 ATOM 63 CB HIS A 7 -6.739 -0.949 2.484 0.00 0.00 +0.086 C BRANCH 63 64 ATOM 64 CG HIS A 7 -6.698 -2.352 2.986 0.00 0.00 +0.038 A ATOM 65 ND1 HIS A 7 -6.661 -2.663 4.325 0.00 0.00 -0.348 N ATOM 66 HD1 HIS A 7 -6.684 -2.007 5.099 0.00 0.00 +0.166 HD ATOM 67 CE1 HIS A 7 -6.543 -4.022 4.426 0.00 0.00 +0.196 A ATOM 68 NE2 HIS A 7 -6.553 -4.594 3.240 0.00 0.00 -0.244 NA ATOM 69 CD2 HIS A 7 -6.666 -3.568 2.342 0.00 0.00 +0.133 A ENDBRANCH 63 64 ENDBRANCH 5 63 ENDBRANCH 1 5 BRANCH 2 70 ATOM 70 CA LYS A 8 -3.295 -2.048 0.080 0.00 0.00 +0.159 C BRANCH 70 71 ATOM 71 C LYS A 8 -1.859 -1.486 -0.044 0.00 0.00 +0.234 C ATOM 72 N ARG A 9 -0.897 -2.329 0.476 0.00 0.00 -0.302 N ATOM 73 H ARG A 9 -1.194 -3.214 0.882 0.00 0.00 +0.150 HD ATOM 74 O LYS A 8 -1.582 -0.393 -0.537 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 CA ARG A 9 0.449 -2.368 -0.102 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C ARG A 9 0.771 -3.874 -0.231 0.00 0.00 +0.234 C ATOM 77 N THR A 10 1.711 -4.202 -1.169 0.00 0.00 -0.300 N ATOM 78 H THR A 10 2.011 -3.524 -1.861 0.00 0.00 +0.150 HD ATOM 79 O ARG A 9 0.248 -4.710 0.507 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 CA THR A 10 2.463 -5.454 -1.100 0.00 0.00 +0.187 C BRANCH 80 81 ATOM 81 C THR A 10 3.950 -5.036 -1.048 0.00 0.00 +0.236 C ATOM 82 N PHE A 11 4.517 -4.760 -2.268 0.00 0.00 -0.302 N ATOM 83 H PHE A 11 4.000 -5.061 -3.100 0.00 0.00 +0.150 HD ATOM 84 O THR A 10 4.534 -4.797 0.011 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 CA PHE A 11 5.939 -4.479 -2.450 0.00 0.00 +0.163 C BRANCH 85 86 ATOM 86 C PHE A 11 6.071 -3.762 -3.805 0.00 0.00 +0.234 C ATOM 87 N GLY A 12 5.986 -2.400 -3.835 0.00 0.00 -0.305 N ATOM 88 H GLY A 12 5.976 -1.997 -4.770 0.00 0.00 +0.149 HD ATOM 89 O PHE A 11 6.115 -4.362 -4.878 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 CA GLY A 12 5.954 -1.480 -2.715 0.00 0.00 +0.200 C BRANCH 90 91 ATOM 91 C GLY A 12 5.881 -0.048 -3.244 0.00 0.00 +0.231 C ATOM 92 N LEU A 13 6.152 0.932 -2.322 0.00 0.00 -0.301 N ATOM 93 H LEU A 13 6.708 0.693 -1.506 0.00 0.00 +0.150 HD ATOM 94 O GLY A 12 5.601 0.225 -4.414 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 CA LEU A 13 6.140 2.336 -2.735 0.00 0.00 +0.182 C BRANCH 95 96 ATOM 96 C LEU A 13 7.425 2.626 -3.535 0.00 0.00 +0.325 C ATOM 97 O LEU A 13 8.421 3.164 -3.081 0.00 0.00 -0.249 OA BRANCH 96 98 ATOM 98 OXT LEU A 13 7.360 2.183 -4.817 0.00 0.00 -0.479 OA ATOM 99 HXT LEU A 13 6.571 1.609 -4.982 0.00 0.00 +0.295 HD ENDBRANCH 96 98 ENDBRANCH 95 96 BRANCH 95 100 ATOM 100 CB LEU A 13 6.003 3.253 -1.512 0.00 0.00 +0.036 C BRANCH 100 101 ATOM 101 CG LEU A 13 5.923 4.763 -1.829 0.00 0.00 -0.015 C ATOM 102 CD2 LEU A 13 4.801 5.111 -2.807 0.00 0.00 +0.007 C ATOM 103 CD1 LEU A 13 5.760 5.557 -0.530 0.00 0.00 +0.007 C ENDBRANCH 100 101 ENDBRANCH 95 100 ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 104 ATOM 104 CB PHE A 11 6.853 -5.722 -2.358 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 CG PHE A 11 6.231 -7.057 -2.716 0.00 0.00 -0.045 A ATOM 106 CD2 PHE A 11 6.015 -7.419 -4.050 0.00 0.00 +0.004 A ATOM 107 CE2 PHE A 11 5.407 -8.635 -4.366 0.00 0.00 +0.000 A ATOM 108 CZ PHE A 11 5.018 -9.508 -3.353 0.00 0.00 +0.000 A ATOM 109 CE1 PHE A 11 5.245 -9.166 -2.022 0.00 0.00 +0.000 A ATOM 110 CD1 PHE A 11 5.848 -7.950 -1.702 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 85 104 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 111 ATOM 111 CB THR A 10 2.133 -6.421 -2.252 0.00 0.00 +0.141 C ATOM 112 CG2 THR A 10 0.707 -6.950 -2.165 0.00 0.00 +0.040 C BRANCH 111 113 ATOM 113 OG1 THR A 10 2.305 -5.765 -3.519 0.00 0.00 -0.390 OA ATOM 114 HG1 THR A 10 2.110 -6.426 -4.212 0.00 0.00 +0.210 HD ENDBRANCH 111 113 ENDBRANCH 80 111 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 115 ATOM 115 CB ARG A 9 1.480 -1.694 0.810 0.00 0.00 +0.033 C BRANCH 115 116 ATOM 116 CG ARG A 9 2.816 -1.432 0.099 0.00 0.00 +0.023 C BRANCH 116 117 ATOM 117 CD ARG A 9 3.933 -1.026 1.054 0.00 0.00 +0.115 C BRANCH 117 118 ATOM 118 NE ARG A 9 4.380 -2.191 1.790 0.00 0.00 -0.356 N ATOM 119 HE ARG A 9 4.565 -3.015 1.214 0.00 0.00 +0.162 HD BRANCH 118 120 ATOM 120 CZ ARG A 9 5.139 -2.161 2.905 0.00 0.00 +0.188 C ATOM 121 NH1 ARG A 9 5.474 -1.147 3.613 0.00 0.00 -0.269 NA ATOM 122 HH1 ARG A 9 5.092 -0.301 3.189 0.00 0.00 +0.190 HD BRANCH 120 123 ATOM 123 NH2 ARG A 9 5.527 -3.395 3.275 0.00 0.00 -0.370 N ATOM 124 HH21 ARG A 9 5.901 -3.375 4.217 0.00 0.00 +0.159 HD ATOM 125 HH22 ARG A 9 4.785 -4.080 3.186 0.00 0.00 +0.159 HD ENDBRANCH 120 123 ENDBRANCH 118 120 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 75 115 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 126 ATOM 126 CB LYS A 8 -4.110 -1.815 -1.201 0.00 0.00 +0.032 C BRANCH 126 127 ATOM 127 CG LYS A 8 -3.512 -2.579 -2.388 0.00 0.00 +0.003 C BRANCH 127 128 ATOM 128 CD LYS A 8 -4.335 -2.384 -3.663 0.00 0.00 +0.015 C BRANCH 128 129 ATOM 129 CE LYS A 8 -3.787 -3.168 -4.858 0.00 0.00 +0.077 C BRANCH 129 130 ATOM 130 NZ LYS A 8 -2.460 -2.726 -5.277 0.00 0.00 -0.330 NA ATOM 131 HZ1 LYS A 8 -1.772 -2.958 -4.563 0.00 0.00 +0.118 HD ATOM 132 HZ2 LYS A 8 -2.435 -1.702 -5.317 0.00 0.00 +0.118 HD ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 70 126 ENDBRANCH 2 70 TORSDOF 57