bend:pdbqt_example
A complete PDBQT file must have partial charges, and AutoDock 4 atom-types. Both ligand and receptor PDBQT files used for the standard AutoDock 4 force field have additional requirements: Gasteiger PEOE partial charges, and a united-atom representation (i.e. only polar hydrogens).
A united atom representation can be obtained by first computing the partial charges for an all-hydrogen model of the molecule. Then, for each non-polar heavy atom that has any hydrogens bonded to it, the partial charge of the hydrogen should be added to that of the bonded heavy atom, then this hydrogen atom can be deleted.
Ligands can be treated as flexible in AutoDock, and we use the idea of a “torsion tree” to represent the rigid and rotatable pieces. There is always one “root”, and zero or more “branches”. Branches can be nested. Every branch defines one rotatable bond. The torsion tree is represented in the PDBQT with the following records, and the placement of these records is important, and usually means reordering the ATOM/HETATM records:
- A ROOT record precedes the rigid part of the molecule, from which zero or more rotatable bonds may emanate.
- The rigid root contains one or more PDBQT-style ATOM or HETATM records. These records resemble their traditional PDB counterparts, but diverge in columns 71-79 inclusive (where the first character in the line corresponds to column 1). The partial charge is stored in columns 71-76 inclusive (in %6.3f format, i.e. right-justified, 6 characters wide, with 3 decimal places). The AutoDock atom-type is stored in columns 78-79 inclusive (in %-2.2s format, i.e. left-justified and 2 characters wide.
- An ENDROOT record follows the last atom in the rigid “root”. The ROOT/ENDROOT block of atoms should be given first in the PDBQT file. The simplest way to treat a ligand is rigidly, and this would mean putting a ROOT record before the first ATOM/HETATM and an ENDROOT record after the last ATOM/HETATM.
- Sets of atoms that are moved by rotatable bonds are enclosed by BRANCH and ENDBRANCH records. These BRANCH/ENDBRANCH blocks follow the ROOT/ENDROOT block. Both BRANCH records and ENDBRANCH records should give two integers separated by spaces, which are the serial numbers of the first and second atoms involved in the rotatable bond. The BRANCH record should be followed by the ATOM/HETATM record of the second atom in the rotatable bond. It is possible to nest BRANCH/ENDBRANCH blocks; see the example below.
- The last atom in a branch should be followed by an ENDBRANCH record, whose serial numbers of the two atoms in the rotatable bond should match those in the corresponding BRANCH record.
- The last line of the PDBQT file contains a TORSDOF record, which is followed by an integer. This is the number of torsional degrees of freedom in the ligand, and is independent of the number of rotatable bonds, if any, defined by the preceding records.
NOTE: the serial number is the integer in columns 7-11 inclusive of the ATOM or HETATM record; the first character in the line corresponds to column 1.
This file was manually generated using AutoDock tools (adt), following the tutorial video from AutoDock Vina: http://vina.scripps.edu/tutorial.html
REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 ATOM 1 N SER A 1 -32.073 9.085 33.695 1.00 38.90 -0.064 N ATOM 2 HN1 SER A 1 -32.942 9.134 33.163 1.00 0.00 0.275 HD ATOM 3 HN2 SER A 1 -31.268 8.932 33.087 1.00 0.00 0.275 HD ATOM 4 HN3 SER A 1 -31.812 9.996 34.073 1.00 0.00 0.275 HD ATOM 5 CA SER A 1 -32.156 8.073 34.741 1.00 37.44 0.297 C ATOM 6 C SER A 1 -30.857 8.000 35.536 1.00 34.96 0.250 C ATOM 7 O SER A 1 -30.047 8.926 35.507 1.00 33.29 -0.271 OA ATOM 8 CB SER A 1 -32.483 6.704 34.140 1.00 44.07 0.206 C ATOM 9 OG SER A 1 -31.312 6.067 33.660 1.00 47.56 -0.398 OA ATOM 10 HG SER A 1 -31.515 5.217 33.287 1.00 0.00 0.209 HD ATOM 11 N GLY A 2 -30.665 6.892 36.240 1.00 36.02 -0.350 N ATOM 12 HN GLY A 2 -31.354 6.143 36.178 1.00 0.00 0.163 HD ATOM 13 CA GLY A 2 -29.510 6.712 37.092 1.00 34.67 0.225 C ATOM 14 C GLY A 2 -29.828 6.998 38.551 1.00 38.34 0.236 C ATOM 15 O GLY A 2 -30.810 7.663 38.892 1.00 45.40 -0.272 OA ATOM 16 N PHE A 3 -28.974 6.479 39.430 1.00 38.38 -0.346 N ATOM 17 HN PHE A 3 -28.175 5.942 39.092 1.00 0.00 0.163 HD ATOM 18 CA PHE A 3 -29.155 6.661 40.866 1.00 36.10 0.180 C ATOM 19 C PHE A 3 -27.790 6.744 41.527 1.00 44.18 0.241 C ATOM 20 O PHE A 3 -26.981 5.820 41.399 1.00 40.82 -0.271 OA ATOM 21 CB PHE A 3 -29.978 5.522 41.468 1.00 38.52 0.073 C ATOM 22 CG PHE A 3 -30.635 5.875 42.770 1.00 40.78 -0.056 A ATOM 23 CD1 PHE A 3 -31.642 6.824 42.816 1.00 43.38 0.007 A ATOM 24 CD2 PHE A 3 -30.247 5.261 43.949 1.00 40.00 0.007 A ATOM 25 CE1 PHE A 3 -32.251 7.155 44.012 1.00 42.94 0.001 A ATOM 26 CE2 PHE A 3 -30.851 5.586 45.148 1.00 40.35 0.001 A ATOM 27 CZ PHE A 3 -31.854 6.534 45.179 1.00 43.94 0.000 A ATOM 28 N ARG A 4 -27.541 7.844 42.233 1.00 39.42 -0.346 N ATOM 29 HN ARG A 4 -28.265 8.559 42.298 1.00 0.00 0.163 HD ATOM 30 CA ARG A 4 -26.277 8.066 42.915 1.00 38.88 0.176 C ATOM 31 C ARG A 4 -26.545 8.642 44.296 1.00 40.55 0.241 C ATOM 32 O ARG A 4 -27.552 9.320 44.517 1.00 36.11 -0.271 OA ATOM 33 CB ARG A 4 -25.367 9.020 42.127 1.00 36.87 0.036 C ATOM 34 CG ARG A 4 -24.669 8.388 40.936 1.00 42.81 0.023 C ATOM 35 CD ARG A 4 -23.342 7.771 41.340 1.00 42.72 0.138 C ATOM 36 NE ARG A 4 -22.460 7.579 40.193 1.00 47.79 -0.227 N ATOM 37 HE ARG A 4 -22.805 7.854 39.274 1.00 0.00 0.177 HD ATOM 38 CZ ARG A 4 -21.235 7.068 40.270 1.00 53.27 0.665 C ATOM 39 NH1 ARG A 4 -20.744 6.693 41.443 1.00 47.42 -0.235 N ATOM 40 1HH1 ARG A 4 -21.308 6.799 42.286 1.00 0.00 0.174 HD ATOM 41 2HH1 ARG A 4 -19.804 6.301 41.502 1.00 0.00 0.174 HD ATOM 42 NH2 ARG A 4 -20.502 6.930 39.173 1.00 49.36 -0.235 N ATOM 43 1HH2 ARG A 4 -20.880 7.219 38.271 1.00 0.00 0.174 HD ATOM 44 2HH2 ARG A 4 -19.562 6.538 39.232 1.00 0.00 0.174 HD ATOM 45 N LYS A 5 -25.636 8.362 45.227 1.00 34.78 -0.346 N ATOM 46 HN LYS A 5 -24.907 7.677 45.028 1.00 0.00 0.163 HD ATOM 47 CA LYS A 5 -25.667 9.020 46.528 1.00 36.92 0.176 C ATOM 48 C LYS A 5 -25.399 10.504 46.317 1.00 32.31 0.241 C ATOM 49 O LYS A 5 -24.261 10.908 46.053 1.00 37.11 -0.271 OA ATOM 50 CB LYS A 5 -24.643 8.396 47.471 1.00 39.24 0.035 C ATOM 51 CG LYS A 5 -25.062 8.413 48.934 1.00 39.96 0.004 C ATOM 52 CD LYS A 5 -24.326 7.353 49.740 1.00 43.24 0.027 C ATOM 53 CE LYS A 5 -24.965 5.984 49.571 1.00 48.83 0.229 C ATOM 54 NZ LYS A 5 -24.162 4.914 50.226 1.00 58.11 -0.079 N ATOM 55 HZ1 LYS A 5 -24.591 3.995 50.113 1.00 0.00 0.274 HD ATOM 56 HZ2 LYS A 5 -23.993 5.126 51.209 1.00 0.00 0.274 HD ATOM 57 HZ3 LYS A 5 -23.198 4.917 49.894 1.00 0.00 0.274 HD ATOM 58 N MET A 6 -26.446 11.316 46.414 1.00 25.57 -0.346 N ATOM 59 HN MET A 6 -27.321 10.941 46.779 1.00 0.00 0.163 HD ATOM 60 CA MET A 6 -26.400 12.716 46.023 1.00 36.94 0.177 C ATOM 61 C MET A 6 -26.467 13.607 47.255 1.00 30.91 0.241 C ATOM 62 O MET A 6 -27.368 13.459 48.088 1.00 28.98 -0.271 OA ATOM 63 CB MET A 6 -27.548 13.047 45.068 1.00 32.35 0.045 C ATOM 64 CG MET A 6 -27.370 14.341 44.297 1.00 41.91 0.076 C ATOM 65 SD MET A 6 -28.586 14.521 42.977 1.00 50.06 -0.173 SA ATOM 66 CE MET A 6 -28.245 13.061 41.999 1.00 42.04 0.089 C ATOM 67 N ALA A 7 -25.516 14.525 47.363 1.00 24.70 -0.346 N ATOM 68 HN ALA A 7 -24.764 14.529 46.674 1.00 0.00 0.163 HD ATOM 69 CA ALA A 7 -25.496 15.526 48.417 1.00 31.84 0.172 C ATOM 70 C ALA A 7 -26.118 16.824 47.917 1.00 39.13 0.240 C ATOM 71 O ALA A 7 -26.143 17.108 46.717 1.00 30.67 -0.271 OA ATOM 72 CB ALA A 7 -24.065 15.781 48.898 1.00 31.91 0.042 C ATOM 73 N PHE A 8 -26.629 17.612 48.859 1.00 35.53 -0.346 N ATOM 74 HN PHE A 8 -26.632 17.303 49.831 1.00 0.00 0.163 HD ATOM 75 CA PHE A 8 -27.182 18.909 48.513 1.00 34.19 0.181 C ATOM 76 C PHE A 8 -26.060 19.874 48.132 1.00 35.86 0.243 C ATOM 77 O PHE A 8 -24.929 19.740 48.607 1.00 37.71 -0.271 OA ATOM 78 CB PHE A 8 -27.983 19.479 49.680 1.00 31.88 0.073 C ATOM 79 CG PHE A 8 -29.339 18.855 49.850 1.00 34.04 -0.056 A ATOM 80 CD1 PHE A 8 -30.396 19.234 49.041 1.00 37.68 0.007 A ATOM 81 CD2 PHE A 8 -29.557 17.893 50.822 1.00 32.78 0.007 A ATOM 82 CE1 PHE A 8 -31.646 18.663 49.196 1.00 38.75 0.001 A ATOM 83 CE2 PHE A 8 -30.804 17.319 50.982 1.00 35.47 0.001 A ATOM 84 CZ PHE A 8 -31.849 17.705 50.168 1.00 40.42 0.000 A ATOM 85 N PRO A 9 -26.342 20.843 47.261 1.00 35.98 -0.337 N ATOM 86 CA PRO A 9 -25.340 21.872 46.956 1.00 37.27 0.179 C ATOM 87 C PRO A 9 -24.923 22.612 48.219 1.00 33.84 0.241 C ATOM 88 O PRO A 9 -25.761 23.012 49.030 1.00 38.14 -0.271 OA ATOM 89 CB PRO A 9 -26.066 22.790 45.966 1.00 38.03 0.037 C ATOM 90 CG PRO A 9 -27.105 21.918 45.343 1.00 42.20 0.022 C ATOM 91 CD PRO A 9 -27.551 20.986 46.433 1.00 40.32 0.127 C ATOM 92 N SER A 10 -23.613 22.787 48.383 1.00 35.35 -0.344 N ATOM 93 HN SER A 10 -22.989 22.568 47.607 1.00 0.00 0.163 HD ATOM 94 CA SER A 10 -23.037 23.278 49.626 1.00 38.41 0.200 C ATOM 95 C SER A 10 -22.730 24.770 49.600 1.00 37.76 0.242 C ATOM 96 O SER A 10 -22.106 25.275 50.538 1.00 34.95 -0.271 OA ATOM 97 CB SER A 10 -21.762 22.498 49.953 1.00 33.59 0.199 C ATOM 98 OG SER A 10 -20.780 22.691 48.950 1.00 36.17 -0.398 OA ATOM 99 HG SER A 10 -19.988 22.207 49.153 1.00 0.00 0.209 HD ATOM 100 N GLY A 11 -23.156 25.485 48.556 1.00 41.13 -0.350 N ATOM 101 HN GLY A 11 -23.731 25.044 47.838 1.00 0.00 0.163 HD ATOM 102 CA GLY A 11 -22.802 26.892 48.440 1.00 38.60 0.225 C ATOM 103 C GLY A 11 -23.316 27.735 49.592 1.00 38.39 0.236 C ATOM 104 O GLY A 11 -22.598 28.590 50.117 1.00 46.36 -0.272 OA ATOM 105 N LYS A 12 -24.564 27.505 50.005 1.00 38.09 -0.346 N ATOM 106 HN LYS A 12 -25.116 26.771 49.561 1.00 0.00 0.163 HD ATOM 107 CA LYS A 12 -25.146 28.293 51.086 1.00 36.59 0.176 C ATOM 108 C LYS A 12 -24.552 27.946 52.445 1.00 39.48 0.241 C ATOM 109 O LYS A 12 -24.652 28.754 53.375 1.00 40.17 -0.271 OA ATOM 110 CB LYS A 12 -26.663 28.106 51.107 1.00 42.83 0.035 C ATOM 111 CG LYS A 12 -27.354 28.626 49.856 1.00 42.78 0.004 C ATOM 112 CD LYS A 12 -28.638 27.867 49.562 1.00 57.42 0.027 C ATOM 113 CE LYS A 12 -29.857 28.610 50.085 1.00 57.45 0.229 C ATOM 114 NZ LYS A 12 -30.058 28.392 51.544 1.00 55.48 -0.079 N ATOM 115 HZ1 LYS A 12 -30.876 28.890 51.895 1.00 0.00 0.274 HD ATOM 116 HZ2 LYS A 12 -29.221 28.635 52.074 1.00 0.00 0.274 HD ATOM 117 HZ3 LYS A 12 -30.106 27.398 51.767 1.00 0.00 0.274 HD ATOM 118 N VAL A 13 -23.940 26.773 52.582 1.00 38.78 -0.346 N ATOM 119 HN VAL A 13 -23.944 26.110 51.807 1.00 0.00 0.163 HD ATOM 120 CA VAL A 13 -23.264 26.421 53.825 1.00 36.52 0.180 C ATOM 121 C VAL A 13 -21.793 26.832 53.796 1.00 35.77 0.241 C ATOM 122 O VAL A 13 -21.223 27.157 54.843 1.00 39.87 -0.271 OA ATOM 123 CB VAL A 13 -23.418 24.915 54.103 1.00 33.81 0.009 C ATOM 124 CG1 VAL A 13 -22.767 24.538 55.426 1.00 35.72 0.012 C ATOM 125 CG2 VAL A 13 -24.889 24.527 54.104 1.00 33.49 0.012 C ATOM 126 N GLU A 14 -21.172 26.840 52.613 1.00 31.88 -0.346 N ATOM 127 HN GLU A 14 -21.684 26.568 51.774 1.00 0.00 0.163 HD ATOM 128 CA GLU A 14 -19.769 27.233 52.505 1.00 38.31 0.177 C ATOM 129 C GLU A 14 -19.544 28.649 53.024 1.00 39.80 0.240 C ATOM 130 O GLU A 14 -18.514 28.932 53.648 1.00 36.53 -0.271 OA ATOM 131 CB GLU A 14 -19.305 27.122 51.052 1.00 41.13 0.045 C ATOM 132 CG GLU A 14 -18.957 25.712 50.607 1.00 41.37 0.116 C ATOM 133 CD GLU A 14 -18.897 25.579 49.098 1.00 41.45 0.172 C ATOM 134 OE1 GLU A 14 -19.869 25.067 48.504 1.00 37.79 -0.648 OA ATOM 135 OE2 GLU A 14 -17.877 25.989 48.505 1.00 40.99 -0.648 OA ATOM 136 N GLY A 15 -20.495 29.549 52.781 1.00 34.24 -0.351 N ATOM 137 HN GLY A 15 -21.336 29.262 52.281 1.00 0.00 0.163 HD ATOM 138 CA GLY A 15 -20.362 30.928 53.211 1.00 40.10 0.225 C ATOM 139 C GLY A 15 -20.501 31.162 54.700 1.00 43.58 0.236 C ATOM 140 O GLY A 15 -20.387 32.309 55.140 1.00 42.28 -0.272 OA ATOM 141 N CYS A 16 -20.739 30.114 55.488 1.00 36.43 -0.346 N ATOM 142 HN CYS A 16 -20.799 29.187 55.067 1.00 0.00 0.163 HD ATOM 143 CA CYS A 16 -20.917 30.244 56.927 1.00 35.87 0.186 C ATOM 144 C CYS A 16 -19.815 29.573 57.732 1.00 33.79 0.241 C ATOM 145 O CYS A 16 -19.841 29.644 58.965 1.00 36.56 -0.271 OA ATOM 146 CB CYS A 16 -22.275 29.667 57.345 1.00 36.64 0.120 C ATOM 147 SG CYS A 16 -23.654 30.190 56.312 1.00 50.68 -0.095 SA ATOM 148 N MET A 17 -18.852 28.928 57.079 1.00 30.44 -0.346 N ATOM 149 HN MET A 17 -18.851 28.929 56.059 1.00 0.00 0.163 HD ATOM 150 CA MET A 17 -17.799 28.220 57.794 1.00 32.33 0.177 C ATOM 151 C MET A 17 -16.675 29.177 58.171 1.00 39.30 0.241 C ATOM 152 O MET A 17 -16.188 29.942 57.332 1.00 39.57 -0.271 OA ATOM 153 CB MET A 17 -17.256 27.071 56.946 1.00 35.47 0.045 C ATOM 154 CG MET A 17 -18.289 26.004 56.621 1.00 34.34 0.076 C ATOM 155 SD MET A 17 -19.267 25.517 58.058 1.00 44.04 -0.173 SA ATOM 156 CE MET A 17 -17.998 24.861 59.141 1.00 32.95 0.089 C ATOM 157 N VAL A 18 -16.269 29.134 59.440 1.00 30.96 -0.346 N ATOM 158 HN VAL A 18 -16.745 28.499 60.081 1.00 0.00 0.163 HD ATOM 159 CA VAL A 18 -15.179 29.950 59.953 1.00 35.69 0.180 C ATOM 160 C VAL A 18 -14.221 29.049 60.721 1.00 36.49 0.241 C ATOM 161 O VAL A 18 -14.511 27.885 60.999 1.00 32.93 -0.271 OA ATOM 162 CB VAL A 18 -15.676 31.100 60.854 1.00 33.25 0.009 C ATOM 163 CG1 VAL A 18 -16.514 32.083 60.052 1.00 34.40 0.012 C ATOM 164 CG2 VAL A 18 -16.465 30.548 62.031 1.00 32.86 0.012 C ATOM 165 N GLN A 19 -13.064 29.608 61.058 1.00 35.39 -0.346 N ATOM 166 HN GLN A 19 -12.873 30.560 60.744 1.00 0.00 0.163 HD ATOM 167 CA GLN A 19 -12.057 28.923 61.855 1.00 36.84 0.177 C ATOM 168 C GLN A 19 -12.040 29.523 63.253 1.00 40.23 0.241 C ATOM 169 O GLN A 19 -11.925 30.743 63.408 1.00 37.54 -0.271 OA ATOM 170 CB GLN A 19 -10.673 29.035 61.211 1.00 40.75 0.044 C ATOM 171 CG GLN A 19 -9.561 28.393 62.024 1.00 44.72 0.105 C ATOM 172 CD GLN A 19 -8.189 28.636 61.429 1.00 52.55 0.215 C ATOM 173 OE1 GLN A 19 -7.581 27.734 60.852 1.00 53.65 -0.274 OA ATOM 174 NE2 GLN A 19 -7.693 29.860 61.566 1.00 57.38 -0.370 N ATOM 175 1HE2 GLN A 19 -8.197 30.607 62.044 1.00 0.00 0.159 HD ATOM 176 2HE2 GLN A 19 -6.769 30.024 61.165 1.00 0.00 0.159 HD ATOM 177 N VAL A 20 -12.162 28.667 64.263 1.00 37.22 -0.346 N ATOM 178 HN VAL A 20 -12.248 27.673 64.050 1.00 0.00 0.163 HD ATOM 179 CA VAL A 20 -12.179 29.083 65.661 1.00 37.75 0.180 C ATOM 180 C VAL A 20 -10.928 28.533 66.329 1.00 39.41 0.241 C ATOM 181 O VAL A 20 -10.678 27.322 66.294 1.00 40.62 -0.271 OA ATOM 182 CB VAL A 20 -13.447 28.601 66.381 1.00 35.93 0.009 C ATOM 183 CG1 VAL A 20 -13.469 29.112 67.814 1.00 35.66 0.012 C ATOM 184 CG2 VAL A 20 -14.688 29.051 65.627 1.00 29.32 0.012 C ATOM 185 N THR A 21 -10.144 29.419 66.937 1.00 42.33 -0.344 N ATOM 186 HN THR A 21 -10.417 30.402 66.925 1.00 0.00 0.163 HD ATOM 187 CA THR A 21 -8.913 29.045 67.619 1.00 39.43 0.205 C ATOM 188 C THR A 21 -8.969 29.519 69.064 1.00 42.16 0.243 C ATOM 189 O THR A 21 -9.258 30.691 69.327 1.00 39.79 -0.271 OA ATOM 190 CB THR A 21 -7.684 29.636 66.921 1.00 43.87 0.146 C ATOM 191 OG1 THR A 21 -7.653 29.201 65.555 1.00 49.18 -0.393 OA ATOM 192 HG1 THR A 21 -6.891 29.567 65.122 1.00 0.00 0.210 HD ATOM 193 CG2 THR A 21 -6.406 29.187 67.616 1.00 46.67 0.042 C ATOM 194 N CYS A 22 -8.699 28.605 69.992 1.00 46.16 -0.345 N ATOM 195 HN CYS A 22 -8.560 27.639 69.695 1.00 0.00 0.163 HD ATOM 196 CA CYS A 22 -8.591 28.916 71.416 1.00 42.65 0.186 C ATOM 197 C CYS A 22 -7.289 28.291 71.905 1.00 47.48 0.241 C ATOM 198 O CYS A 22 -7.209 27.073 72.087 1.00 47.27 -0.271 OA ATOM 199 CB CYS A 22 -9.794 28.394 72.196 1.00 35.21 0.120 C ATOM 200 SG CYS A 22 -9.850 28.921 73.924 1.00 57.47 -0.095 SA ATOM 201 N GLY A 23 -6.271 29.123 72.106 1.00 43.57 -0.351 N ATOM 202 HN GLY A 23 -6.422 30.128 72.023 1.00 0.00 0.163 HD ATOM 203 CA GLY A 23 -4.951 28.628 72.441 1.00 48.54 0.225 C ATOM 204 C GLY A 23 -4.291 27.961 71.253 1.00 48.65 0.236 C ATOM 205 O GLY A 23 -4.089 28.592 70.211 1.00 58.32 -0.272 OA ATOM 206 N THR A 24 -3.956 26.681 71.392 1.00 46.27 -0.344 N ATOM 207 HN THR A 24 -4.092 26.231 72.297 1.00 0.00 0.163 HD ATOM 208 CA THR A 24 -3.402 25.902 70.294 1.00 54.16 0.205 C ATOM 209 C THR A 24 -4.429 24.989 69.640 1.00 51.12 0.243 C ATOM 210 O THR A 24 -4.066 24.193 68.768 1.00 57.86 -0.271 OA ATOM 211 CB THR A 24 -2.213 25.067 70.778 1.00 52.71 0.146 C ATOM 212 OG1 THR A 24 -2.574 24.354 71.966 1.00 57.38 -0.393 OA ATOM 213 HG1 THR A 24 -1.836 23.836 72.266 1.00 0.00 0.210 HD ATOM 214 CG2 THR A 24 -1.016 25.962 71.073 1.00 54.72 0.042 C ATOM 215 N THR A 25 -5.695 25.080 70.036 1.00 50.73 -0.344 N ATOM 216 HN THR A 25 -5.936 25.757 70.760 1.00 0.00 0.163 HD ATOM 217 CA THR A 25 -6.750 24.247 69.473 1.00 48.80 0.205 C ATOM 218 C THR A 25 -7.468 25.013 68.371 1.00 45.57 0.243 C ATOM 219 O THR A 25 -7.907 26.147 68.585 1.00 42.11 -0.271 OA ATOM 220 CB THR A 25 -7.747 23.818 70.551 1.00 45.82 0.146 C ATOM 221 OG1 THR A 25 -7.040 23.274 71.673 1.00 52.62 -0.393 OA ATOM 222 HG1 THR A 25 -7.659 23.008 72.342 1.00 0.00 0.210 HD ATOM 223 CG2 THR A 25 -8.709 22.779 70.002 1.00 44.98 0.042 C ATOM 224 N THR A 26 -7.589 24.392 67.200 1.00 46.56 -0.344 N ATOM 225 HN THR A 26 -7.227 23.444 67.100 1.00 0.00 0.163 HD ATOM 226 CA THR A 26 -8.224 25.031 66.060 1.00 43.98 0.205 C ATOM 227 C THR A 26 -9.218 24.075 65.426 1.00 39.56 0.243 C ATOM 228 O THR A 26 -8.883 22.919 65.137 1.00 42.53 -0.271 OA ATOM 229 CB THR A 26 -7.184 25.490 65.034 1.00 45.90 0.146 C ATOM 230 OG1 THR A 26 -7.836 25.859 63.814 1.00 50.51 -0.393 OA ATOM 231 HG1 THR A 26 -7.191 26.144 63.177 1.00 0.00 0.210 HD ATOM 232 CG2 THR A 26 -6.155 24.392 64.757 1.00 47.20 0.042 C ATOM 233 N LEU A 27 -10.433 24.568 65.192 1.00 36.95 -0.346 N ATOM 234 HN LEU A 27 -10.643 25.527 65.469 1.00 0.00 0.163 HD ATOM 235 CA LEU A 27 -11.471 23.771 64.549 1.00 37.04 0.177 C ATOM 236 C LEU A 27 -12.390 24.710 63.786 1.00 38.51 0.241 C ATOM 237 O LEU A 27 -12.154 25.920 63.720 1.00 29.66 -0.271 OA ATOM 238 CB LEU A 27 -12.225 22.902 65.570 1.00 37.70 0.038 C ATOM 239 CG LEU A 27 -12.639 23.447 66.937 1.00 36.32 -0.020 C ATOM 240 CD1 LEU A 27 -13.847 24.364 66.831 1.00 32.79 0.009 C ATOM 241 CD2 LEU A 27 -12.936 22.285 67.873 1.00 31.17 0.009 C ATOM 242 N ASN A 28 -13.448 24.141 63.222 1.00 30.29 -0.346 N ATOM 243 HN ASN A 28 -13.618 23.149 63.387 1.00 0.00 0.163 HD ATOM 244 CA ASN A 28 -14.372 24.876 62.380 1.00 32.66 0.185 C ATOM 245 C ASN A 28 -15.551 25.393 63.193 1.00 27.62 0.241 C ATOM 246 O ASN A 28 -15.959 24.793 64.189 1.00 31.18 -0.271 OA ATOM 247 CB ASN A 28 -14.877 23.989 61.240 1.00 30.89 0.137 C ATOM 248 CG ASN A 28 -13.749 23.365 60.446 1.00 32.19 0.217 C ATOM 249 OD1 ASN A 28 -13.172 24.000 59.565 1.00 33.71 -0.274 OA ATOM 250 ND2 ASN A 28 -13.426 22.114 60.755 1.00 35.87 -0.370 N ATOM 251 1HD2 ASN A 28 -12.666 21.694 60.220 1.00 0.00 0.159 HD ATOM 252 2HD2 ASN A 28 -13.905 21.587 61.486 1.00 0.00 0.159 HD ATOM 253 N GLY A 29 -16.098 26.525 62.749 1.00 28.97 -0.351 N ATOM 254 HN GLY A 29 -15.681 26.999 61.948 1.00 0.00 0.163 HD ATOM 255 CA GLY A 29 -17.267 27.095 63.375 1.00 29.43 0.225 C ATOM 256 C GLY A 29 -18.309 27.457 62.335 1.00 29.30 0.236 C ATOM 257 O GLY A 29 -18.006 27.655 61.159 1.00 30.37 -0.272 OA ATOM 258 N LEU A 30 -19.555 27.536 62.795 1.00 30.94 -0.346 N ATOM 259 HN LEU A 30 -19.723 27.346 63.783 1.00 0.00 0.163 HD ATOM 260 CA LEU A 30 -20.692 27.883 61.949 1.00 31.77 0.177 C ATOM 261 C LEU A 30 -21.108 29.312 62.273 1.00 31.91 0.241 C ATOM 262 O LEU A 30 -21.612 29.586 63.367 1.00 32.56 -0.271 OA ATOM 263 CB LEU A 30 -21.848 26.907 62.161 1.00 31.92 0.038 C ATOM 264 CG LEU A 30 -22.986 26.989 61.143 1.00 31.71 -0.020 C ATOM 265 CD1 LEU A 30 -22.489 26.629 59.750 1.00 32.72 0.009 C ATOM 266 CD2 LEU A 30 -24.140 26.089 61.552 1.00 30.45 0.009 C ATOM 267 N TRP A 31 -20.902 30.218 61.319 1.00 33.46 -0.346 N ATOM 268 HN TRP A 31 -20.543 29.902 60.418 1.00 0.00 0.163 HD ATOM 269 CA TRP A 31 -21.166 31.644 61.503 1.00 31.27 0.181 C ATOM 270 C TRP A 31 -22.534 31.965 60.907 1.00 34.76 0.241 C ATOM 271 O TRP A 31 -22.679 32.092 59.688 1.00 31.78 -0.271 OA ATOM 272 CB TRP A 31 -20.062 32.478 60.860 1.00 34.28 0.075 C ATOM 273 CG TRP A 31 -20.199 33.957 61.074 1.00 38.48 -0.028 A ATOM 274 CD1 TRP A 31 -20.963 34.587 62.015 1.00 35.41 0.096 A ATOM 275 CD2 TRP A 31 -19.548 34.993 60.329 1.00 37.93 -0.002 A ATOM 276 NE1 TRP A 31 -20.829 35.949 61.899 1.00 38.91 -0.365 N ATOM 277 HE1 TRP A 31 -21.296 36.643 62.483 1.00 0.00 0.165 HD ATOM 278 CE2 TRP A 31 -19.965 36.225 60.871 1.00 41.14 0.042 A ATOM 279 CE3 TRP A 31 -18.654 34.998 59.254 1.00 40.41 0.014 A ATOM 280 CZ2 TRP A 31 -19.519 37.448 60.376 1.00 40.49 0.030 A ATOM 281 CZ3 TRP A 31 -18.212 36.214 58.763 1.00 47.09 0.001 A ATOM 282 CH2 TRP A 31 -18.645 37.421 59.324 1.00 42.02 0.002 A ATOM 283 N LEU A 32 -23.535 32.098 61.773 1.00 29.78 -0.346 N ATOM 284 HN LEU A 32 -23.344 31.942 62.763 1.00 0.00 0.163 HD ATOM 285 CA LEU A 32 -24.892 32.456 61.377 1.00 31.50 0.177 C ATOM 286 C LEU A 32 -25.290 33.722 62.120 1.00 39.34 0.241 C ATOM 287 O LEU A 32 -25.246 33.758 63.355 1.00 36.42 -0.271 OA ATOM 288 CB LEU A 32 -25.874 31.323 61.679 1.00 38.19 0.038 C ATOM 289 CG LEU A 32 -25.647 30.004 60.938 1.00 34.57 -0.020 C ATOM 290 CD1 LEU A 32 -26.558 28.924 61.493 1.00 33.34 0.009 C ATOM 291 CD2 LEU A 32 -25.868 30.181 59.445 1.00 32.67 0.009 C ATOM 292 N ASP A 33 -25.681 34.750 61.369 1.00 39.86 -0.346 N ATOM 293 HN ASP A 33 -25.763 34.610 60.362 1.00 0.00 0.163 HD ATOM 294 CA ASP A 33 -26.000 36.076 61.916 1.00 40.96 0.186 C ATOM 295 C ASP A 33 -24.764 36.546 62.682 1.00 39.17 0.241 C ATOM 296 O ASP A 33 -23.659 36.526 62.117 1.00 41.90 -0.271 OA ATOM 297 CB ASP A 33 -27.293 36.008 62.721 1.00 41.67 0.147 C ATOM 298 CG ASP A 33 -28.466 35.509 61.898 1.00 50.38 0.175 C ATOM 299 OD1 ASP A 33 -28.621 35.962 60.745 1.00 52.37 -0.648 OA ATOM 300 OD2 ASP A 33 -29.231 34.661 62.404 1.00 53.30 -0.648 OA ATOM 301 N ASP A 34 -24.885 36.953 63.945 1.00 36.41 -0.345 N ATOM 302 HN ASP A 34 -25.810 36.944 64.376 1.00 0.00 0.163 HD ATOM 303 CA ASP A 34 -23.749 37.410 64.736 1.00 40.57 0.186 C ATOM 304 C ASP A 34 -23.337 36.386 65.790 1.00 40.01 0.241 C ATOM 305 O ASP A 34 -22.807 36.750 66.843 1.00 37.93 -0.271 OA ATOM 306 CB ASP A 34 -24.063 38.754 65.393 1.00 42.76 0.147 C ATOM 307 CG ASP A 34 -25.304 38.701 66.263 1.00 51.09 0.175 C ATOM 308 OD1 ASP A 34 -26.354 38.231 65.777 1.00 57.36 -0.648 OA ATOM 309 OD2 ASP A 34 -25.229 39.131 67.434 1.00 52.82 -0.648 OA ATOM 310 N VAL A 35 -23.574 35.103 65.523 1.00 35.15 -0.346 N ATOM 311 HN VAL A 35 -24.006 34.862 64.631 1.00 0.00 0.163 HD ATOM 312 CA VAL A 35 -23.243 34.028 66.449 1.00 34.04 0.180 C ATOM 313 C VAL A 35 -22.415 32.985 65.712 1.00 35.49 0.241 C ATOM 314 O VAL A 35 -22.720 32.631 64.568 1.00 32.04 -0.271 OA ATOM 315 CB VAL A 35 -24.510 33.385 67.055 1.00 33.33 0.009 C ATOM 316 CG1 VAL A 35 -24.134 32.278 68.031 1.00 31.88 0.012 C ATOM 317 CG2 VAL A 35 -25.366 34.437 67.745 1.00 32.07 0.012 C ATOM 318 N VAL A 36 -21.366 32.496 66.369 1.00 31.67 -0.346 N ATOM 319 HN VAL A 36 -21.150 32.877 67.290 1.00 0.00 0.163 HD ATOM 320 CA VAL A 36 -20.511 31.442 65.835 1.00 34.48 0.180 C ATOM 321 C VAL A 36 -20.680 30.210 66.712 1.00 34.24 0.241 C ATOM 322 O VAL A 36 -20.465 30.269 67.929 1.00 34.29 -0.271 OA ATOM 323 CB VAL A 36 -19.039 31.878 65.775 1.00 31.91 0.009 C ATOM 324 CG1 VAL A 36 -18.153 30.695 65.414 1.00 30.09 0.012 C ATOM 325 CG2 VAL A 36 -18.862 33.006 64.773 1.00 31.39 0.012 C ATOM 326 N TYR A 37 -21.067 29.096 66.097 1.00 30.91 -0.346 N ATOM 327 HN TYR A 37 -21.235 29.127 65.091 1.00 0.00 0.163 HD ATOM 328 CA TYR A 37 -21.262 27.834 66.796 1.00 25.81 0.180 C ATOM 329 C TYR A 37 -20.089 26.911 66.499 1.00 33.31 0.241 C ATOM 330 O TYR A 37 -19.680 26.776 65.342 1.00 33.64 -0.271 OA ATOM 331 CB TYR A 37 -22.573 27.166 66.374 1.00 31.93 0.073 C ATOM 332 CG TYR A 37 -23.799 28.049 66.479 1.00 28.04 -0.056 A ATOM 333 CD1 TYR A 37 -24.106 28.970 65.485 1.00 30.82 0.010 A ATOM 334 CD2 TYR A 37 -24.657 27.951 67.567 1.00 29.93 0.010 A ATOM 335 CE1 TYR A 37 -25.225 29.775 65.576 1.00 24.79 0.037 A ATOM 336 CE2 TYR A 37 -25.780 28.750 67.665 1.00 28.93 0.037 A ATOM 337 CZ TYR A 37 -26.059 29.660 66.667 1.00 30.20 0.065 A ATOM 338 OH TYR A 37 -27.174 30.458 66.762 1.00 32.62 -0.361 OA ATOM 339 HH TYR A 37 -27.366 31.085 66.075 1.00 0.00 0.217 HD ATOM 340 N CYS A 38 -19.555 26.277 67.537 1.00 28.03 -0.345 N ATOM 341 HN CYS A 38 -19.952 26.422 68.466 1.00 0.00 0.163 HD ATOM 342 CA CYS A 38 -18.419 25.382 67.383 1.00 29.55 0.186 C ATOM 343 C CYS A 38 -18.436 24.379 68.527 1.00 30.64 0.244 C ATOM 344 O CYS A 38 -19.055 24.631 69.566 1.00 29.00 -0.271 OA ATOM 345 CB CYS A 38 -17.094 26.158 67.362 1.00 33.99 0.120 C ATOM 346 SG CYS A 38 -16.612 26.882 68.946 1.00 39.36 -0.095 SA ATOM 347 N PRO A 39 -17.786 23.226 68.357 1.00 28.03 -0.337 N ATOM 348 CA PRO A 39 -17.701 22.266 69.465 1.00 30.12 0.179 C ATOM 349 C PRO A 39 -16.998 22.878 70.667 1.00 30.67 0.241 C ATOM 350 O PRO A 39 -16.035 23.635 70.530 1.00 33.30 -0.271 OA ATOM 351 CB PRO A 39 -16.894 21.107 68.869 1.00 27.83 0.037 C ATOM 352 CG PRO A 39 -17.094 21.224 67.394 1.00 32.19 0.022 C ATOM 353 CD PRO A 39 -17.189 22.695 67.120 1.00 32.72 0.127 C ATOM 354 N ARG A 40 -17.494 22.542 71.859 1.00 30.74 -0.346 N ATOM 355 HN ARG A 40 -18.237 21.846 71.917 1.00 0.00 0.163 HD ATOM 356 CA ARG A 40 -16.988 23.157 73.078 1.00 37.68 0.176 C ATOM 357 C ARG A 40 -15.606 22.656 73.474 1.00 35.98 0.241 C ATOM 358 O ARG A 40 -14.947 23.300 74.296 1.00 38.97 -0.271 OA ATOM 359 CB ARG A 40 -17.967 22.928 74.233 1.00 36.25 0.036 C ATOM 360 CG ARG A 40 -18.007 21.502 74.755 1.00 35.21 0.023 C ATOM 361 CD ARG A 40 -18.840 21.416 76.025 1.00 38.69 0.138 C ATOM 362 NE ARG A 40 -19.094 20.034 76.424 1.00 38.85 -0.227 N ATOM 363 HE ARG A 40 -18.710 19.290 75.841 1.00 0.00 0.177 HD ATOM 364 CZ ARG A 40 -19.794 19.685 77.498 1.00 36.84 0.665 C ATOM 365 NH1 ARG A 40 -20.308 20.617 78.289 1.00 37.14 -0.235 N ATOM 366 1HH1 ARG A 40 -20.169 21.603 78.068 1.00 0.00 0.174 HD ATOM 367 2HH1 ARG A 40 -20.845 20.349 79.114 1.00 0.00 0.174 HD ATOM 368 NH2 ARG A 40 -19.975 18.403 77.785 1.00 35.64 -0.235 N ATOM 369 1HH2 ARG A 40 -19.580 17.686 77.177 1.00 0.00 0.174 HD ATOM 370 2HH2 ARG A 40 -20.512 18.135 78.610 1.00 0.00 0.174 HD ATOM 371 N HIS A 41 -15.145 21.538 72.916 1.00 35.84 -0.346 N ATOM 372 HN HIS A 41 -15.720 21.031 72.243 1.00 0.00 0.163 HD ATOM 373 CA HIS A 41 -13.820 21.037 73.265 1.00 38.89 0.182 C ATOM 374 C HIS A 41 -12.697 21.814 72.589 1.00 37.13 0.241 C ATOM 375 O HIS A 41 -11.539 21.391 72.668 1.00 39.19 -0.271 OA ATOM 376 CB HIS A 41 -13.705 19.545 72.937 1.00 42.38 0.093 C ATOM 377 CG HIS A 41 -13.826 19.231 71.479 1.00 37.90 0.028 A ATOM 378 ND1 HIS A 41 -14.947 18.638 70.939 1.00 36.57 -0.354 N ATOM 379 HD1 HIS A 41 -15.780 18.366 71.461 1.00 0.00 0.166 HD ATOM 380 CD2 HIS A 41 -12.964 19.414 70.451 1.00 37.33 0.114 A ATOM 381 CE1 HIS A 41 -14.774 18.477 69.640 1.00 41.55 0.180 A ATOM 382 NE2 HIS A 41 -13.579 18.940 69.318 1.00 41.88 -0.360 N ATOM 383 HE2 HIS A 41 -13.178 18.945 68.380 1.00 0.00 0.166 HD ATOM 384 N VAL A 42 -13.011 22.932 71.930 1.00 35.20 -0.346 N ATOM 385 HN VAL A 42 -13.991 23.163 71.770 1.00 0.00 0.163 HD ATOM 386 CA VAL A 42 -11.972 23.826 71.436 1.00 39.75 0.180 C ATOM 387 C VAL A 42 -11.252 24.518 72.587 1.00 40.51 0.241 C ATOM 388 O VAL A 42 -10.132 25.010 72.411 1.00 45.18 -0.271 OA ATOM 389 CB VAL A 42 -12.576 24.854 70.458 1.00 34.88 0.009 C ATOM 390 CG1 VAL A 42 -13.447 25.854 71.200 1.00 28.67 0.012 C ATOM 391 CG2 VAL A 42 -11.482 25.565 69.669 1.00 37.02 0.012 C ATOM 392 N ILE A 43 -11.866 24.557 73.776 1.00 39.40 -0.346 N ATOM 393 HN ILE A 43 -12.799 24.155 73.867 1.00 0.00 0.163 HD ATOM 394 CA ILE A 43 -11.235 25.160 74.945 1.00 45.41 0.180 C ATOM 395 C ILE A 43 -10.322 24.190 75.681 1.00 44.13 0.241 C ATOM 396 O ILE A 43 -9.723 24.569 76.697 1.00 53.91 -0.271 OA ATOM 397 CB ILE A 43 -12.293 25.705 75.927 1.00 38.96 0.013 C ATOM 398 CG1 ILE A 43 -13.044 24.551 76.594 1.00 39.31 0.002 C ATOM 399 CG2 ILE A 43 -13.257 26.636 75.211 1.00 39.80 0.012 C ATOM 400 CD1 ILE A 43 -14.181 24.995 77.490 1.00 37.22 0.005 C ATOM 401 N CYS A 44 -10.196 22.955 75.208 1.00 49.20 -0.345 N ATOM 402 HN CYS A 44 -10.708 22.699 74.364 1.00 0.00 0.163 HD ATOM 403 CA CYS A 44 -9.356 21.954 75.847 1.00 50.36 0.186 C ATOM 404 C CYS A 44 -8.022 21.818 75.124 1.00 56.74 0.242 C ATOM 405 O CYS A 44 -7.859 22.241 73.976 1.00 54.23 -0.271 OA ATOM 406 CB CYS A 44 -10.057 20.592 75.883 1.00 52.03 0.120 C ATOM 407 SG CYS A 44 -11.790 20.639 76.366 1.00 57.89 -0.095 SA ATOM 408 N THR A 45 -7.064 21.219 75.820 1.00 61.24 -0.344 N ATOM 409 HN THR A 45 -7.235 21.025 76.807 1.00 0.00 0.163 HD ATOM 410 CA THR A 45 -5.783 20.824 75.253 1.00 65.40 0.205 C ATOM 411 C THR A 45 -5.623 19.313 75.424 1.00 65.43 0.243 C ATOM 412 O THR A 45 -6.547 18.617 75.855 1.00 65.90 -0.271 OA ATOM 413 CB THR A 45 -4.635 21.607 75.896 1.00 69.65 0.146 C ATOM 414 OG1 THR A 45 -3.438 21.416 75.131 1.00 75.39 -0.393 OA ATOM 415 HG1 THR A 45 -2.726 21.902 75.530 1.00 0.00 0.210 HD ATOM 416 CG2 THR A 45 -4.399 21.145 77.328 1.00 66.61 0.042 C ATOM 417 N SER A 46 -4.437 18.804 75.082 1.00 68.52 -0.344 N ATOM 418 HN SER A 46 -3.676 19.427 74.810 1.00 0.00 0.163 HD ATOM 419 CA SER A 46 -4.225 17.360 75.096 1.00 68.51 0.200 C ATOM 420 C SER A 46 -4.359 16.773 76.496 1.00 69.36 0.243 C ATOM 421 O SER A 46 -4.830 15.640 76.649 1.00 71.42 -0.271 OA ATOM 422 CB SER A 46 -2.855 17.028 74.504 1.00 67.95 0.199 C ATOM 423 OG SER A 46 -2.750 17.507 73.174 1.00 67.72 -0.398 OA ATOM 424 HG SER A 46 -1.899 17.301 72.806 1.00 0.00 0.209 HD ATOM 425 N GLU A 47 -3.965 17.521 77.527 1.00 70.96 -0.346 N ATOM 426 HN GLU A 47 -3.599 18.457 77.356 1.00 0.00 0.163 HD ATOM 427 CA GLU A 47 -4.049 17.023 78.895 1.00 70.54 0.177 C ATOM 428 C GLU A 47 -5.452 17.117 79.482 1.00 69.09 0.241 C ATOM 429 O GLU A 47 -5.693 16.560 80.559 1.00 69.43 -0.271 OA ATOM 430 CB GLU A 47 -3.065 17.782 79.791 1.00 71.46 0.045 C ATOM 431 CG GLU A 47 -2.573 16.982 80.987 1.00 79.64 0.116 C ATOM 432 CD GLU A 47 -1.180 17.384 81.429 1.00 85.00 0.172 C ATOM 433 OE1 GLU A 47 -1.058 18.045 82.481 1.00 85.44 -0.648 OA ATOM 434 OE2 GLU A 47 -0.209 17.036 80.725 1.00 82.68 -0.648 OA ATOM 435 N ASP A 48 -6.379 17.796 78.807 1.00 67.45 -0.346 N ATOM 436 HN ASP A 48 -6.130 18.222 77.914 1.00 0.00 0.163 HD ATOM 437 CA ASP A 48 -7.738 17.946 79.309 1.00 66.01 0.186 C ATOM 438 C ASP A 48 -8.702 16.904 78.758 1.00 61.87 0.241 C ATOM 439 O ASP A 48 -9.706 16.606 79.414 1.00 57.55 -0.271 OA ATOM 440 CB ASP A 48 -8.281 19.339 78.967 1.00 67.91 0.147 C ATOM 441 CG ASP A 48 -7.577 20.447 79.727 1.00 70.82 0.175 C ATOM 442 OD1 ASP A 48 -7.511 20.368 80.972 1.00 74.63 -0.648 OA ATOM 443 OD2 ASP A 48 -7.100 21.402 79.079 1.00 65.47 -0.648 OA ATOM 444 N MET A 49 -8.413 16.332 77.588 1.00 64.80 -0.346 N ATOM 445 HN MET A 49 -7.465 16.408 77.218 1.00 0.00 0.163 HD ATOM 446 CA MET A 49 -9.418 15.600 76.823 1.00 61.58 0.177 C ATOM 447 C MET A 49 -9.793 14.249 77.421 1.00 54.59 0.241 C ATOM 448 O MET A 49 -10.736 13.623 76.925 1.00 50.82 -0.271 OA ATOM 449 CB MET A 49 -8.930 15.410 75.386 1.00 62.15 0.045 C ATOM 450 CG MET A 49 -8.934 16.691 74.567 1.00 60.24 0.076 C ATOM 451 SD MET A 49 -8.229 16.487 72.920 1.00 77.15 -0.173 SA ATOM 452 CE MET A 49 -8.703 18.038 72.158 1.00 60.34 0.089 C ATOM 453 N LEU A 50 -9.098 13.777 78.459 1.00 55.58 -0.346 N ATOM 454 HN LEU A 50 -8.311 14.307 78.833 1.00 0.00 0.163 HD ATOM 455 CA LEU A 50 -9.472 12.497 79.056 1.00 50.20 0.177 C ATOM 456 C LEU A 50 -10.771 12.620 79.843 1.00 50.23 0.241 C ATOM 457 O LEU A 50 -11.702 11.828 79.656 1.00 53.98 -0.271 OA ATOM 458 CB LEU A 50 -8.348 11.972 79.949 1.00 56.38 0.038 C ATOM 459 CG LEU A 50 -8.686 10.683 80.706 1.00 56.22 -0.020 C ATOM 460 CD1 LEU A 50 -9.083 9.574 79.738 1.00 54.68 0.009 C ATOM 461 CD2 LEU A 50 -7.524 10.242 81.582 1.00 61.06 0.009 C ATOM 462 N ASN A 51 -10.852 13.606 80.734 1.00 54.23 -0.346 N ATOM 463 HN ASN A 51 -10.034 14.195 80.892 1.00 0.00 0.163 HD ATOM 464 CA ASN A 51 -12.073 13.874 81.495 1.00 56.71 0.185 C ATOM 465 C ASN A 51 -12.099 15.344 81.875 1.00 53.53 0.243 C ATOM 466 O ASN A 51 -11.754 15.724 83.001 1.00 59.55 -0.271 OA ATOM 467 CB ASN A 51 -12.165 12.987 82.737 1.00 60.04 0.137 C ATOM 468 CG ASN A 51 -13.429 13.238 83.538 1.00 66.55 0.217 C ATOM 469 OD1 ASN A 51 -14.540 13.012 83.056 1.00 68.23 -0.274 OA ATOM 470 ND2 ASN A 51 -13.266 13.713 84.768 1.00 64.37 -0.370 N ATOM 471 1HD2 ASN A 51 -12.346 13.900 85.167 1.00 0.00 0.159 HD ATOM 472 2HD2 ASN A 51 -14.116 13.882 85.306 1.00 0.00 0.159 HD ATOM 473 N PRO A 52 -12.498 16.214 80.948 1.00 51.24 -0.337 N ATOM 474 CA PRO A 52 -12.552 17.645 81.255 1.00 51.92 0.179 C ATOM 475 C PRO A 52 -13.895 18.065 81.828 1.00 44.57 0.241 C ATOM 476 O PRO A 52 -14.959 17.609 81.403 1.00 48.93 -0.271 OA ATOM 477 CB PRO A 52 -12.320 18.290 79.883 1.00 53.34 0.037 C ATOM 478 CG PRO A 52 -12.940 17.322 78.923 1.00 53.26 0.022 C ATOM 479 CD PRO A 52 -12.813 15.939 79.534 1.00 52.84 0.127 C ATOM 480 N ASN A 53 -13.837 18.944 82.824 1.00 42.70 -0.346 N ATOM 481 HN ASN A 53 -12.935 19.145 83.255 1.00 0.00 0.163 HD ATOM 482 CA ASN A 53 -15.027 19.629 83.318 1.00 41.54 0.185 C ATOM 483 C ASN A 53 -15.147 20.918 82.518 1.00 45.98 0.241 C ATOM 484 O ASN A 53 -14.410 21.880 82.750 1.00 43.49 -0.271 OA ATOM 485 CB ASN A 53 -14.935 19.889 84.817 1.00 47.59 0.137 C ATOM 486 CG ASN A 53 -16.245 20.385 85.400 1.00 50.78 0.217 C ATOM 487 OD1 ASN A 53 -16.730 21.458 85.043 1.00 49.11 -0.274 OA ATOM 488 ND2 ASN A 53 -16.830 19.598 86.295 1.00 58.51 -0.370 N ATOM 489 1HD2 ASN A 53 -17.711 19.931 86.687 1.00 0.00 0.159 HD ATOM 490 2HD2 ASN A 53 -16.428 18.709 86.591 1.00 0.00 0.159 HD ATOM 491 N TYR A 54 -16.074 20.929 81.559 1.00 41.02 -0.346 N ATOM 492 HN TYR A 54 -16.750 20.167 81.500 1.00 0.00 0.163 HD ATOM 493 CA TYR A 54 -16.130 22.020 80.594 1.00 37.74 0.180 C ATOM 494 C TYR A 54 -16.556 23.333 81.234 1.00 36.00 0.241 C ATOM 495 O TYR A 54 -16.115 24.400 80.794 1.00 38.89 -0.271 OA ATOM 496 CB TYR A 54 -17.070 21.652 79.448 1.00 36.00 0.073 C ATOM 497 CG TYR A 54 -16.478 20.641 78.495 1.00 32.02 -0.056 A ATOM 498 CD1 TYR A 54 -15.662 21.044 77.448 1.00 36.25 0.010 A ATOM 499 CD2 TYR A 54 -16.725 19.284 78.648 1.00 36.73 0.010 A ... HERE CONTINUES THE ATOMS ...
bend/pdbqt_example.txt · Last modified: 2020/03/24 18:27 by fsilesc
