From 06aeac023493461d39560aba225cbb933f744262 Mon Sep 17 00:00:00 2001 From: Stefan Doerr Date: Wed, 17 Jul 2024 17:30:44 +0300 Subject: [PATCH] bcif file segids start from 1 instead of old 0 in PDB --- .../peptide-cap-only-backbone/6A5J/input.pdb | 458 +++++++++--------- 1 file changed, 229 insertions(+), 229 deletions(-) diff --git a/test-amber-build/peptide-cap-only-backbone/6A5J/input.pdb b/test-amber-build/peptide-cap-only-backbone/6A5J/input.pdb index 2aee20d..12c499d 100644 --- a/test-amber-build/peptide-cap-only-backbone/6A5J/input.pdb +++ b/test-amber-build/peptide-cap-only-backbone/6A5J/input.pdb @@ -1,233 +1,233 @@ MODEL 1 -ATOM 1 CH3 ACE A 1 -10.429 6.956 -2.250 0.00 0.00 0 C -ATOM 2 C ACE A 1 -9.596 6.263 -1.272 0.00 0.00 0 C -ATOM 3 O ACE A 1 -8.616 6.707 -0.846 0.00 0.00 0 O -ATOM 4 N ILE A 2 -9.977 5.084 -0.804 1.00 1.36 0 N -ATOM 5 CA ILE A 2 -9.428 4.240 0.289 1.00 0.28 0 C -ATOM 6 C ILE A 2 -8.601 3.087 -0.269 1.00 0.30 0 C -ATOM 7 O ILE A 2 -9.134 2.180 -0.908 1.00 0.55 0 O -ATOM 8 N LYS A 3 -7.295 3.130 -0.024 1.00 0.08 0 N -ATOM 9 CA LYS A 3 -6.396 2.084 -0.500 1.00 0.07 0 C -ATOM 10 C LYS A 3 -6.593 0.793 0.291 1.00 0.08 0 C -ATOM 11 O LYS A 3 -6.656 0.809 1.521 1.00 0.09 0 O -ATOM 12 CB LYS A 3 -4.934 2.531 -0.384 1.00 0.08 0 C -ATOM 13 CG LYS A 3 -4.546 3.653 -1.334 1.00 0.11 0 C -ATOM 14 CD LYS A 3 -3.114 4.126 -1.099 1.00 0.12 0 C -ATOM 15 CE LYS A 3 -3.033 5.105 0.061 1.00 0.62 0 C -ATOM 16 NZ LYS A 3 -3.301 4.453 1.372 1.00 1.15 0 N1+ -ATOM 17 H LYS A 3 -6.979 3.953 0.522 1.00 0.00 0 H -ATOM 18 HA LYS A 3 -6.594 1.900 -1.470 1.00 0.00 0 H -ATOM 19 HB2 LYS A 3 -4.778 2.843 0.552 1.00 0.00 0 H -ATOM 20 HB3 LYS A 3 -4.353 1.741 -0.575 1.00 0.00 0 H -ATOM 21 HG2 LYS A 3 -4.625 3.326 -2.277 1.00 0.00 0 H -ATOM 22 HG3 LYS A 3 -5.166 4.427 -1.199 1.00 0.00 0 H -ATOM 23 HD2 LYS A 3 -2.547 3.336 -0.890 1.00 0.00 0 H -ATOM 24 HD3 LYS A 3 -2.787 4.579 -1.922 1.00 0.00 0 H -ATOM 25 HE2 LYS A 3 -2.114 5.513 0.078 1.00 0.00 0 H -ATOM 26 HE3 LYS A 3 -3.705 5.839 -0.085 1.00 0.00 0 H -ATOM 27 HZ1 LYS A 3 -3.493 5.154 2.058 1.00 0.00 0 H -ATOM 28 HZ2 LYS A 3 -4.090 3.845 1.285 1.00 0.00 0 H -ATOM 29 HZ3 LYS A 3 -2.499 3.924 1.649 1.00 0.00 0 H -ATOM 30 N LYS A 4 -6.696 -0.321 -0.425 1.00 0.08 0 N -ATOM 31 CA LYS A 4 -6.860 -1.624 0.202 1.00 0.09 0 C -ATOM 32 C LYS A 4 -5.509 -2.314 0.235 1.00 0.06 0 C -ATOM 33 O LYS A 4 -4.908 -2.488 1.295 1.00 0.07 0 O -ATOM 34 CB LYS A 4 -7.873 -2.472 -0.569 1.00 0.12 0 C -ATOM 35 CG LYS A 4 -9.251 -1.834 -0.670 1.00 0.17 0 C -ATOM 36 CD LYS A 4 -10.209 -2.691 -1.483 1.00 0.70 0 C -ATOM 37 CE LYS A 4 -10.542 -3.992 -0.768 1.00 1.36 0 C -ATOM 38 NZ LYS A 4 -11.182 -3.752 0.555 1.00 2.00 0 N1+ -ATOM 39 H LYS A 4 -6.650 -0.182 -1.455 1.00 0.00 0 H -ATOM 40 HA LYS A 4 -7.183 -1.498 1.139 1.00 0.00 0 H -ATOM 41 HB2 LYS A 4 -7.525 -2.613 -1.491 1.00 0.00 0 H -ATOM 42 HB3 LYS A 4 -7.966 -3.348 -0.102 1.00 0.00 0 H -ATOM 43 HG2 LYS A 4 -9.624 -1.717 0.252 1.00 0.00 0 H -ATOM 44 HG3 LYS A 4 -9.165 -0.939 -1.109 1.00 0.00 0 H -ATOM 45 HD2 LYS A 4 -11.053 -2.183 -1.626 1.00 0.00 0 H -ATOM 46 HD3 LYS A 4 -9.785 -2.909 -2.356 1.00 0.00 0 H -ATOM 47 HE2 LYS A 4 -11.166 -4.528 -1.343 1.00 0.00 0 H -ATOM 48 HE3 LYS A 4 -9.696 -4.515 -0.634 1.00 0.00 0 H -ATOM 49 HZ1 LYS A 4 -11.694 -2.894 0.524 1.00 0.00 0 H -ATOM 50 HZ2 LYS A 4 -11.804 -4.506 0.764 1.00 0.00 0 H -ATOM 51 HZ3 LYS A 4 -10.475 -3.696 1.259 1.00 0.00 0 H -ATOM 52 N ILE A 5 -5.038 -2.707 -0.941 1.00 0.05 0 N -ATOM 53 CA ILE A 5 -3.736 -3.328 -1.072 1.00 0.05 0 C -ATOM 54 C ILE A 5 -2.699 -2.251 -1.335 1.00 0.05 0 C -ATOM 55 O ILE A 5 -1.549 -2.352 -0.912 1.00 0.09 0 O -ATOM 56 CB ILE A 5 -3.716 -4.364 -2.215 1.00 0.09 0 C -ATOM 57 CG1 ILE A 5 -4.738 -5.476 -1.953 1.00 0.13 0 C -ATOM 58 CG2 ILE A 5 -2.319 -4.946 -2.389 1.00 0.11 0 C -ATOM 59 CD1 ILE A 5 -4.489 -6.256 -0.678 1.00 0.56 0 C -ATOM 60 H ILE A 5 -5.676 -2.532 -1.745 1.00 0.00 0 H -ATOM 61 HA ILE A 5 -3.518 -3.724 -0.181 1.00 0.00 0 H -ATOM 62 HB ILE A 5 -3.976 -3.899 -3.054 1.00 0.00 0 H -ATOM 63 HG12 ILE A 5 -5.647 -5.064 -1.909 1.00 0.00 0 H -ATOM 64 HG13 ILE A 5 -4.713 -6.110 -2.726 1.00 0.00 0 H -ATOM 65 HG21 ILE A 5 -2.315 -5.576 -3.163 1.00 0.00 0 H -ATOM 66 HG22 ILE A 5 -1.669 -4.207 -2.558 1.00 0.00 0 H -ATOM 67 HG23 ILE A 5 -2.057 -5.436 -1.560 1.00 0.00 0 H -ATOM 68 HD11 ILE A 5 -4.523 -5.633 0.102 1.00 0.00 0 H -ATOM 69 HD12 ILE A 5 -5.192 -6.958 -0.578 1.00 0.00 0 H -ATOM 70 HD13 ILE A 5 -3.589 -6.686 -0.725 1.00 0.00 0 H -ATOM 71 N LEU A 6 -3.133 -1.207 -2.038 1.00 0.05 0 N -ATOM 72 CA LEU A 6 -2.275 -0.079 -2.358 1.00 0.07 0 C -ATOM 73 C LEU A 6 -1.927 0.691 -1.091 1.00 0.06 0 C -ATOM 74 O LEU A 6 -1.071 1.570 -1.102 1.00 0.08 0 O -ATOM 75 CB LEU A 6 -2.970 0.844 -3.363 1.00 0.09 0 C -ATOM 76 CG LEU A 6 -3.050 0.318 -4.798 1.00 0.26 0 C -ATOM 77 CD1 LEU A 6 -3.768 -1.020 -4.848 1.00 1.43 0 C -ATOM 78 CD2 LEU A 6 -3.757 1.326 -5.687 1.00 1.25 0 C -ATOM 79 H LEU A 6 -4.131 -1.272 -2.334 1.00 0.00 0 H -ATOM 80 HA LEU A 6 -1.423 -0.424 -2.762 1.00 0.00 0 H -ATOM 81 HB2 LEU A 6 -3.901 0.992 -3.048 1.00 0.00 0 H -ATOM 82 HB3 LEU A 6 -2.470 1.701 -3.387 1.00 0.00 0 H -ATOM 83 HG LEU A 6 -2.121 0.211 -5.156 1.00 0.00 0 H -ATOM 84 HD11 LEU A 6 -4.698 -0.915 -4.493 1.00 0.00 0 H -ATOM 85 HD12 LEU A 6 -3.808 -1.344 -5.794 1.00 0.00 0 H -ATOM 86 HD13 LEU A 6 -3.273 -1.687 -4.290 1.00 0.00 0 H -ATOM 87 HD21 LEU A 6 -3.251 2.190 -5.684 1.00 0.00 0 H -ATOM 88 HD22 LEU A 6 -3.805 0.974 -6.623 1.00 0.00 0 H -ATOM 89 HD23 LEU A 6 -4.685 1.484 -5.345 1.00 0.00 0 H -ATOM 90 N SER A 7 -2.614 0.354 0.000 1.00 0.05 0 N -ATOM 91 CA SER A 7 -2.387 1.001 1.290 1.00 0.06 0 C -ATOM 92 C SER A 7 -1.116 0.460 1.923 1.00 0.07 0 C -ATOM 93 O SER A 7 -0.150 1.196 2.126 1.00 0.09 0 O -ATOM 94 CB SER A 7 -3.576 0.771 2.223 1.00 0.07 0 C -ATOM 95 OG SER A 7 -3.341 1.341 3.500 1.00 0.10 0 O -ATOM 96 H SER A 7 -3.316 -0.400 -0.146 1.00 0.00 0 H -ATOM 97 HA SER A 7 -2.260 1.982 1.127 1.00 0.00 0 H -ATOM 98 HB2 SER A 7 -4.384 1.193 1.824 1.00 0.00 0 H -ATOM 99 HB3 SER A 7 -3.717 -0.209 2.327 1.00 0.00 0 H -ATOM 100 HG SER A 7 -3.068 0.624 4.139 1.00 0.00 0 H -ATOM 101 N LYS A 8 -1.125 -0.832 2.244 1.00 0.08 0 N -ATOM 102 CA LYS A 8 0.045 -1.474 2.821 1.00 0.10 0 C -ATOM 103 C LYS A 8 1.215 -1.292 1.868 1.00 0.10 0 C -ATOM 104 O LYS A 8 2.379 -1.311 2.267 1.00 0.12 0 O -ATOM 105 CB LYS A 8 -0.219 -2.961 3.064 1.00 0.13 0 C -ATOM 106 CG LYS A 8 -0.531 -3.739 1.792 1.00 0.15 0 C -ATOM 107 CD LYS A 8 -0.896 -5.186 2.089 1.00 0.21 0 C -ATOM 108 CE LYS A 8 0.280 -5.959 2.665 1.00 1.35 0 C -ATOM 109 NZ LYS A 8 -0.044 -7.400 2.853 1.00 2.09 0 N1+ -ATOM 110 H LYS A 8 -2.016 -1.323 2.051 1.00 0.00 0 H -ATOM 111 HA LYS A 8 0.265 -1.034 3.690 1.00 0.00 0 H -ATOM 112 HB2 LYS A 8 0.592 -3.358 3.482 1.00 0.00 0 H -ATOM 113 HB3 LYS A 8 -0.997 -3.043 3.680 1.00 0.00 0 H -ATOM 114 HG2 LYS A 8 -1.300 -3.301 1.323 1.00 0.00 0 H -ATOM 115 HG3 LYS A 8 0.272 -3.724 1.195 1.00 0.00 0 H -ATOM 116 HD2 LYS A 8 -1.640 -5.200 2.751 1.00 0.00 0 H -ATOM 117 HD3 LYS A 8 -1.181 -5.627 1.243 1.00 0.00 0 H -ATOM 118 HE2 LYS A 8 1.061 -5.876 2.040 1.00 0.00 0 H -ATOM 119 HE3 LYS A 8 0.529 -5.559 3.551 1.00 0.00 0 H -ATOM 120 HZ1 LYS A 8 0.149 -7.896 2.007 1.00 0.00 0 H -ATOM 121 HZ2 LYS A 8 0.515 -7.771 3.594 1.00 0.00 0 H -ATOM 122 HZ3 LYS A 8 -1.012 -7.495 3.083 1.00 0.00 0 H -ATOM 123 N ILE A 9 0.871 -1.111 0.597 1.00 0.09 0 N -ATOM 124 CA ILE A 9 1.852 -0.899 -0.457 1.00 0.10 0 C -ATOM 125 C ILE A 9 2.317 0.558 -0.485 1.00 0.08 0 C -ATOM 126 O ILE A 9 3.480 0.841 -0.766 1.00 0.08 0 O -ATOM 127 CB ILE A 9 1.259 -1.276 -1.830 1.00 0.11 0 C -ATOM 128 CG1 ILE A 9 1.205 -2.801 -1.991 1.00 0.13 0 C -ATOM 129 CG2 ILE A 9 2.060 -0.644 -2.957 1.00 0.11 0 C -ATOM 130 CD1 ILE A 9 2.565 -3.471 -1.962 1.00 0.16 0 C -ATOM 131 H ILE A 9 -0.159 -1.134 0.422 1.00 0.00 0 H -ATOM 132 HA ILE A 9 2.656 -1.449 -0.213 1.00 0.00 0 H -ATOM 133 HB ILE A 9 0.328 -0.930 -1.867 1.00 0.00 0 H -ATOM 134 HG12 ILE A 9 0.643 -3.175 -1.256 1.00 0.00 0 H -ATOM 135 HG13 ILE A 9 0.765 -3.006 -2.865 1.00 0.00 0 H -ATOM 136 HG21 ILE A 9 1.632 -0.860 -3.833 1.00 0.00 0 H -ATOM 137 HG22 ILE A 9 2.084 0.347 -2.835 1.00 0.00 0 H -ATOM 138 HG23 ILE A 9 2.992 -1.002 -2.946 1.00 0.00 0 H -ATOM 139 HD11 ILE A 9 3.008 -3.280 -1.088 1.00 0.00 0 H -ATOM 140 HD12 ILE A 9 2.449 -4.457 -2.072 1.00 0.00 0 H -ATOM 141 HD13 ILE A 9 3.125 -3.113 -2.707 1.00 0.00 0 H -ATOM 142 N LYS A 10 1.394 1.474 -0.199 1.00 0.08 0 N -ATOM 143 CA LYS A 10 1.698 2.904 -0.188 1.00 0.07 0 C -ATOM 144 C LYS A 10 2.966 3.191 0.612 1.00 0.04 0 C -ATOM 145 O LYS A 10 3.710 4.122 0.303 1.00 0.07 0 O -ATOM 146 CB LYS A 10 0.529 3.690 0.407 1.00 0.11 0 C -ATOM 147 CG LYS A 10 0.610 5.186 0.150 1.00 0.17 0 C -ATOM 148 CD LYS A 10 0.133 5.988 1.352 1.00 0.31 0 C -ATOM 149 CE LYS A 10 0.178 7.482 1.075 1.00 0.95 0 C -ATOM 150 NZ LYS A 10 -0.266 8.279 2.252 1.00 1.63 0 N1+ -ATOM 151 H LYS A 10 0.451 1.089 0.013 1.00 0.00 0 H -ATOM 152 HA LYS A 10 1.838 3.214 -1.136 1.00 0.00 0 H -ATOM 153 HB2 LYS A 10 -0.315 3.347 0.004 1.00 0.00 0 H -ATOM 154 HB3 LYS A 10 0.522 3.540 1.392 1.00 0.00 0 H -ATOM 155 HG2 LYS A 10 1.560 5.433 -0.046 1.00 0.00 0 H -ATOM 156 HG3 LYS A 10 0.038 5.415 -0.638 1.00 0.00 0 H -ATOM 157 HD2 LYS A 10 -0.805 5.731 1.558 1.00 0.00 0 H -ATOM 158 HD3 LYS A 10 0.725 5.791 2.126 1.00 0.00 0 H -ATOM 159 HE2 LYS A 10 1.119 7.741 0.838 1.00 0.00 0 H -ATOM 160 HE3 LYS A 10 -0.420 7.687 0.295 1.00 0.00 0 H -ATOM 161 HZ1 LYS A 10 -0.382 9.234 1.980 1.00 0.00 0 H -ATOM 162 HZ2 LYS A 10 -1.135 7.918 2.588 1.00 0.00 0 H -ATOM 163 HZ3 LYS A 10 0.424 8.217 2.973 1.00 0.00 0 H -ATOM 164 N LYS A 11 3.201 2.385 1.642 1.00 0.06 0 N -ATOM 165 CA LYS A 11 4.371 2.554 2.496 1.00 0.10 0 C -ATOM 166 C LYS A 11 5.554 1.737 1.987 1.00 0.11 0 C -ATOM 167 O LYS A 11 6.710 2.054 2.275 1.00 0.16 0 O -ATOM 168 CB LYS A 11 4.039 2.154 3.936 1.00 0.15 0 C -ATOM 169 CG LYS A 11 2.990 3.043 4.584 1.00 0.20 0 C -ATOM 170 CD LYS A 11 2.659 2.586 5.997 1.00 0.28 0 C -ATOM 171 CE LYS A 11 1.926 1.254 5.996 1.00 1.21 0 C -ATOM 172 NZ LYS A 11 0.638 1.330 5.256 1.00 2.02 0 N1+ -ATOM 173 H LYS A 11 2.492 1.639 1.783 1.00 0.00 0 H -ATOM 174 HA LYS A 11 4.632 3.529 2.503 1.00 0.00 0 H -ATOM 175 HB2 LYS A 11 3.698 1.219 3.928 1.00 0.00 0 H -ATOM 176 HB3 LYS A 11 4.875 2.209 4.474 1.00 0.00 0 H -ATOM 177 HG2 LYS A 11 3.335 3.982 4.621 1.00 0.00 0 H -ATOM 178 HG3 LYS A 11 2.155 3.020 4.033 1.00 0.00 0 H -ATOM 179 HD2 LYS A 11 3.507 2.482 6.508 1.00 0.00 0 H -ATOM 180 HD3 LYS A 11 2.077 3.268 6.428 1.00 0.00 0 H -ATOM 181 HE2 LYS A 11 2.512 0.561 5.567 1.00 0.00 0 H -ATOM 182 HE3 LYS A 11 1.745 0.982 6.945 1.00 0.00 0 H -ATOM 183 HZ1 LYS A 11 0.161 2.173 5.505 1.00 0.00 0 H -ATOM 184 HZ2 LYS A 11 0.819 1.327 4.273 1.00 0.00 0 H -ATOM 185 HZ3 LYS A 11 0.071 0.542 5.494 1.00 0.00 0 H -ATOM 186 N LEU A 12 5.262 0.684 1.231 1.00 0.08 0 N -ATOM 187 CA LEU A 12 6.304 -0.182 0.689 1.00 0.12 0 C -ATOM 188 C LEU A 12 6.873 0.373 -0.615 1.00 0.13 0 C -ATOM 189 O LEU A 12 8.030 0.791 -0.666 1.00 0.17 0 O -ATOM 190 CB LEU A 12 5.756 -1.594 0.464 1.00 0.13 0 C -ATOM 191 CG LEU A 12 5.300 -2.324 1.729 1.00 0.13 0 C -ATOM 192 CD1 LEU A 12 4.649 -3.651 1.371 1.00 0.16 0 C -ATOM 193 CD2 LEU A 12 6.475 -2.544 2.672 1.00 0.18 0 C -ATOM 194 H LEU A 12 4.249 0.534 1.063 1.00 0.00 0 H -ATOM 195 HA LEU A 12 7.054 -0.242 1.361 1.00 0.00 0 H -ATOM 196 HB2 LEU A 12 4.971 -1.524 -0.138 1.00 0.00 0 H -ATOM 197 HB3 LEU A 12 6.473 -2.137 0.049 1.00 0.00 0 H -ATOM 198 HG LEU A 12 4.641 -1.751 2.215 1.00 0.00 0 H -ATOM 199 HD11 LEU A 12 5.307 -4.226 0.884 1.00 0.00 0 H -ATOM 200 HD12 LEU A 12 4.356 -4.117 2.207 1.00 0.00 0 H -ATOM 201 HD13 LEU A 12 3.854 -3.487 0.786 1.00 0.00 0 H -ATOM 202 HD21 LEU A 12 6.866 -1.660 2.931 1.00 0.00 0 H -ATOM 203 HD22 LEU A 12 6.160 -3.022 3.493 1.00 0.00 0 H -ATOM 204 HD23 LEU A 12 7.173 -3.095 2.213 1.00 0.00 0 H -ATOM 205 N LEU A 13 6.059 0.376 -1.670 1.00 0.12 0 N -ATOM 206 CA LEU A 13 6.503 0.878 -2.969 1.00 0.16 0 C -ATOM 207 C LEU A 13 5.496 1.853 -3.576 1.00 0.18 0 C -ATOM 208 O LEU A 13 5.777 3.046 -3.694 1.00 0.26 0 O -ATOM 209 CB LEU A 13 6.756 -0.283 -3.938 1.00 0.24 0 C -ATOM 210 CG LEU A 13 5.756 -1.439 -3.854 1.00 0.19 0 C -ATOM 211 CD1 LEU A 13 5.506 -2.028 -5.233 1.00 0.30 0 C -ATOM 212 CD2 LEU A 13 6.264 -2.510 -2.901 1.00 0.24 0 C -ATOM 213 H LEU A 13 5.111 0.002 -1.493 1.00 0.00 0 H -ATOM 214 HA LEU A 13 7.378 1.365 -2.842 1.00 0.00 0 H -ATOM 215 HB2 LEU A 13 6.716 0.078 -4.862 1.00 0.00 0 H -ATOM 216 HB3 LEU A 13 7.656 -0.652 -3.743 1.00 0.00 0 H -ATOM 217 HG LEU A 13 4.896 -1.097 -3.477 1.00 0.00 0 H -ATOM 218 HD11 LEU A 13 6.366 -2.371 -5.612 1.00 0.00 0 H -ATOM 219 HD12 LEU A 13 4.851 -2.781 -5.162 1.00 0.00 0 H -ATOM 220 HD13 LEU A 13 5.135 -1.322 -5.837 1.00 0.00 0 H -ATOM 221 HD21 LEU A 13 6.384 -2.117 -1.989 1.00 0.00 0 H -ATOM 222 HD22 LEU A 13 5.602 -3.259 -2.855 1.00 0.00 0 H -ATOM 223 HD23 LEU A 13 7.141 -2.862 -3.229 1.00 0.00 0 H -ATOM 224 N LYS A 14 4.327 1.340 -3.962 1.00 0.24 0 N -ATOM 225 CA LYS A 14 3.283 2.168 -4.567 1.00 0.34 0 C -ATOM 226 C LYS A 14 3.774 2.798 -5.868 1.00 0.74 0 C -ATOM 227 O LYS A 14 5.044 2.940 -6.022 0.00 0.00 0 O -ATOM 228 N NME A 15 3.023 3.033 -6.855 0.00 0.00 0 N -ATOM 229 C NME A 15 3.386 3.681 -8.125 0.00 0.00 0 C +ATOM 1 CH3 ACE A 1 -10.429 6.956 -2.250 0.00 0.00 1 C +ATOM 2 C ACE A 1 -9.596 6.263 -1.272 0.00 0.00 1 C +ATOM 3 O ACE A 1 -8.616 6.707 -0.846 0.00 0.00 1 O +ATOM 4 N ILE A 2 -9.977 5.084 -0.804 1.00 1.36 1 N +ATOM 5 CA ILE A 2 -9.428 4.240 0.289 1.00 0.28 1 C +ATOM 6 C ILE A 2 -8.601 3.087 -0.269 1.00 0.30 1 C +ATOM 7 O ILE A 2 -9.134 2.180 -0.908 1.00 0.55 1 O +ATOM 8 N LYS A 3 -7.295 3.130 -0.024 1.00 0.08 1 N +ATOM 9 CA LYS A 3 -6.396 2.084 -0.500 1.00 0.07 1 C +ATOM 10 C LYS A 3 -6.593 0.793 0.291 1.00 0.08 1 C +ATOM 11 O LYS A 3 -6.656 0.809 1.521 1.00 0.09 1 O +ATOM 12 CB LYS A 3 -4.934 2.531 -0.384 1.00 0.08 1 C +ATOM 13 CG LYS A 3 -4.546 3.653 -1.334 1.00 0.11 1 C +ATOM 14 CD LYS A 3 -3.114 4.126 -1.099 1.00 0.12 1 C +ATOM 15 CE LYS A 3 -3.033 5.105 0.061 1.00 0.62 1 C +ATOM 16 NZ LYS A 3 -3.301 4.453 1.372 1.00 1.15 1 N +ATOM 17 H LYS A 3 -6.979 3.953 0.522 1.00 0.00 1 H +ATOM 18 HA LYS A 3 -6.594 1.900 -1.470 1.00 0.00 1 H +ATOM 19 HB2 LYS A 3 -4.778 2.843 0.552 1.00 0.00 1 H +ATOM 20 HB3 LYS A 3 -4.353 1.741 -0.575 1.00 0.00 1 H +ATOM 21 HG2 LYS A 3 -4.625 3.326 -2.277 1.00 0.00 1 H +ATOM 22 HG3 LYS A 3 -5.166 4.427 -1.199 1.00 0.00 1 H +ATOM 23 HD2 LYS A 3 -2.547 3.336 -0.890 1.00 0.00 1 H +ATOM 24 HD3 LYS A 3 -2.787 4.579 -1.922 1.00 0.00 1 H +ATOM 25 HE2 LYS A 3 -2.114 5.513 0.078 1.00 0.00 1 H +ATOM 26 HE3 LYS A 3 -3.705 5.839 -0.085 1.00 0.00 1 H +ATOM 27 HZ1 LYS A 3 -3.493 5.154 2.058 1.00 0.00 1 H +ATOM 28 HZ2 LYS A 3 -4.090 3.845 1.285 1.00 0.00 1 H +ATOM 29 HZ3 LYS A 3 -2.499 3.924 1.649 1.00 0.00 1 H +ATOM 30 N LYS A 4 -6.696 -0.321 -0.425 1.00 0.08 1 N +ATOM 31 CA LYS A 4 -6.860 -1.624 0.202 1.00 0.09 1 C +ATOM 32 C LYS A 4 -5.509 -2.314 0.235 1.00 0.06 1 C +ATOM 33 O LYS A 4 -4.908 -2.488 1.295 1.00 0.07 1 O +ATOM 34 CB LYS A 4 -7.873 -2.472 -0.569 1.00 0.12 1 C +ATOM 35 CG LYS A 4 -9.251 -1.834 -0.670 1.00 0.17 1 C +ATOM 36 CD LYS A 4 -10.209 -2.691 -1.483 1.00 0.70 1 C +ATOM 37 CE LYS A 4 -10.542 -3.992 -0.768 1.00 1.36 1 C +ATOM 38 NZ LYS A 4 -11.182 -3.752 0.555 1.00 2.00 1 N +ATOM 39 H LYS A 4 -6.650 -0.182 -1.455 1.00 0.00 1 H +ATOM 40 HA LYS A 4 -7.183 -1.498 1.139 1.00 0.00 1 H +ATOM 41 HB2 LYS A 4 -7.525 -2.613 -1.491 1.00 0.00 1 H +ATOM 42 HB3 LYS A 4 -7.966 -3.348 -0.102 1.00 0.00 1 H +ATOM 43 HG2 LYS A 4 -9.624 -1.717 0.252 1.00 0.00 1 H +ATOM 44 HG3 LYS A 4 -9.165 -0.939 -1.109 1.00 0.00 1 H +ATOM 45 HD2 LYS A 4 -11.053 -2.183 -1.626 1.00 0.00 1 H +ATOM 46 HD3 LYS A 4 -9.785 -2.909 -2.356 1.00 0.00 1 H +ATOM 47 HE2 LYS A 4 -11.166 -4.528 -1.343 1.00 0.00 1 H +ATOM 48 HE3 LYS A 4 -9.696 -4.515 -0.634 1.00 0.00 1 H +ATOM 49 HZ1 LYS A 4 -11.694 -2.894 0.524 1.00 0.00 1 H +ATOM 50 HZ2 LYS A 4 -11.804 -4.506 0.764 1.00 0.00 1 H +ATOM 51 HZ3 LYS A 4 -10.475 -3.696 1.259 1.00 0.00 1 H +ATOM 52 N ILE A 5 -5.038 -2.707 -0.941 1.00 0.05 1 N +ATOM 53 CA ILE A 5 -3.736 -3.328 -1.072 1.00 0.05 1 C +ATOM 54 C ILE A 5 -2.699 -2.251 -1.335 1.00 0.05 1 C +ATOM 55 O ILE A 5 -1.549 -2.352 -0.912 1.00 0.09 1 O +ATOM 56 CB ILE A 5 -3.716 -4.364 -2.215 1.00 0.09 1 C +ATOM 57 CG1 ILE A 5 -4.738 -5.476 -1.953 1.00 0.13 1 C +ATOM 58 CG2 ILE A 5 -2.319 -4.946 -2.389 1.00 0.11 1 C +ATOM 59 CD1 ILE A 5 -4.489 -6.256 -0.678 1.00 0.56 1 C +ATOM 60 H ILE A 5 -5.676 -2.532 -1.745 1.00 0.00 1 H +ATOM 61 HA ILE A 5 -3.518 -3.724 -0.181 1.00 0.00 1 H +ATOM 62 HB ILE A 5 -3.976 -3.899 -3.054 1.00 0.00 1 H +ATOM 63 HG12 ILE A 5 -5.647 -5.064 -1.909 1.00 0.00 1 H +ATOM 64 HG13 ILE A 5 -4.713 -6.110 -2.726 1.00 0.00 1 H +ATOM 65 HG21 ILE A 5 -2.315 -5.576 -3.163 1.00 0.00 1 H +ATOM 66 HG22 ILE A 5 -1.669 -4.207 -2.558 1.00 0.00 1 H +ATOM 67 HG23 ILE A 5 -2.057 -5.436 -1.560 1.00 0.00 1 H +ATOM 68 HD11 ILE A 5 -4.523 -5.633 0.102 1.00 0.00 1 H +ATOM 69 HD12 ILE A 5 -5.192 -6.958 -0.578 1.00 0.00 1 H +ATOM 70 HD13 ILE A 5 -3.589 -6.686 -0.725 1.00 0.00 1 H +ATOM 71 N LEU A 6 -3.133 -1.207 -2.038 1.00 0.05 1 N +ATOM 72 CA LEU A 6 -2.275 -0.079 -2.358 1.00 0.07 1 C +ATOM 73 C LEU A 6 -1.927 0.691 -1.091 1.00 0.06 1 C +ATOM 74 O LEU A 6 -1.071 1.570 -1.102 1.00 0.08 1 O +ATOM 75 CB LEU A 6 -2.970 0.844 -3.363 1.00 0.09 1 C +ATOM 76 CG LEU A 6 -3.050 0.318 -4.798 1.00 0.26 1 C +ATOM 77 CD1 LEU A 6 -3.768 -1.020 -4.848 1.00 1.43 1 C +ATOM 78 CD2 LEU A 6 -3.757 1.326 -5.687 1.00 1.25 1 C +ATOM 79 H LEU A 6 -4.131 -1.272 -2.334 1.00 0.00 1 H +ATOM 80 HA LEU A 6 -1.423 -0.424 -2.762 1.00 0.00 1 H +ATOM 81 HB2 LEU A 6 -3.901 0.992 -3.048 1.00 0.00 1 H +ATOM 82 HB3 LEU A 6 -2.470 1.701 -3.387 1.00 0.00 1 H +ATOM 83 HG LEU A 6 -2.121 0.211 -5.156 1.00 0.00 1 H +ATOM 84 HD11 LEU A 6 -4.698 -0.915 -4.493 1.00 0.00 1 H +ATOM 85 HD12 LEU A 6 -3.808 -1.344 -5.794 1.00 0.00 1 H +ATOM 86 HD13 LEU A 6 -3.273 -1.687 -4.290 1.00 0.00 1 H +ATOM 87 HD21 LEU A 6 -3.251 2.190 -5.684 1.00 0.00 1 H +ATOM 88 HD22 LEU A 6 -3.805 0.974 -6.623 1.00 0.00 1 H +ATOM 89 HD23 LEU A 6 -4.685 1.484 -5.345 1.00 0.00 1 H +ATOM 90 N SER A 7 -2.614 0.354 0.000 1.00 0.05 1 N +ATOM 91 CA SER A 7 -2.387 1.001 1.290 1.00 0.06 1 C +ATOM 92 C SER A 7 -1.116 0.460 1.923 1.00 0.07 1 C +ATOM 93 O SER A 7 -0.150 1.196 2.126 1.00 0.09 1 O +ATOM 94 CB SER A 7 -3.576 0.771 2.223 1.00 0.07 1 C +ATOM 95 OG SER A 7 -3.341 1.341 3.500 1.00 0.10 1 O +ATOM 96 H SER A 7 -3.316 -0.400 -0.146 1.00 0.00 1 H +ATOM 97 HA SER A 7 -2.260 1.982 1.127 1.00 0.00 1 H +ATOM 98 HB2 SER A 7 -4.384 1.193 1.824 1.00 0.00 1 H +ATOM 99 HB3 SER A 7 -3.717 -0.209 2.327 1.00 0.00 1 H +ATOM 100 HG SER A 7 -3.068 0.624 4.139 1.00 0.00 1 H +ATOM 101 N LYS A 8 -1.125 -0.832 2.244 1.00 0.08 1 N +ATOM 102 CA LYS A 8 0.045 -1.474 2.821 1.00 0.10 1 C +ATOM 103 C LYS A 8 1.215 -1.292 1.868 1.00 0.10 1 C +ATOM 104 O LYS A 8 2.379 -1.311 2.267 1.00 0.12 1 O +ATOM 105 CB LYS A 8 -0.219 -2.961 3.064 1.00 0.13 1 C +ATOM 106 CG LYS A 8 -0.531 -3.739 1.792 1.00 0.15 1 C +ATOM 107 CD LYS A 8 -0.896 -5.186 2.089 1.00 0.21 1 C +ATOM 108 CE LYS A 8 0.280 -5.959 2.665 1.00 1.35 1 C +ATOM 109 NZ LYS A 8 -0.044 -7.400 2.853 1.00 2.09 1 N +ATOM 110 H LYS A 8 -2.016 -1.323 2.051 1.00 0.00 1 H +ATOM 111 HA LYS A 8 0.265 -1.034 3.690 1.00 0.00 1 H +ATOM 112 HB2 LYS A 8 0.592 -3.358 3.482 1.00 0.00 1 H +ATOM 113 HB3 LYS A 8 -0.997 -3.043 3.680 1.00 0.00 1 H +ATOM 114 HG2 LYS A 8 -1.300 -3.301 1.323 1.00 0.00 1 H +ATOM 115 HG3 LYS A 8 0.272 -3.724 1.195 1.00 0.00 1 H +ATOM 116 HD2 LYS A 8 -1.640 -5.200 2.751 1.00 0.00 1 H +ATOM 117 HD3 LYS A 8 -1.181 -5.627 1.243 1.00 0.00 1 H +ATOM 118 HE2 LYS A 8 1.061 -5.876 2.040 1.00 0.00 1 H +ATOM 119 HE3 LYS A 8 0.529 -5.559 3.551 1.00 0.00 1 H +ATOM 120 HZ1 LYS A 8 0.149 -7.896 2.007 1.00 0.00 1 H +ATOM 121 HZ2 LYS A 8 0.515 -7.771 3.594 1.00 0.00 1 H +ATOM 122 HZ3 LYS A 8 -1.012 -7.495 3.083 1.00 0.00 1 H +ATOM 123 N ILE A 9 0.871 -1.111 0.597 1.00 0.09 1 N +ATOM 124 CA ILE A 9 1.852 -0.899 -0.457 1.00 0.10 1 C +ATOM 125 C ILE A 9 2.317 0.558 -0.485 1.00 0.08 1 C +ATOM 126 O ILE A 9 3.480 0.841 -0.766 1.00 0.08 1 O +ATOM 127 CB ILE A 9 1.259 -1.276 -1.830 1.00 0.11 1 C +ATOM 128 CG1 ILE A 9 1.205 -2.801 -1.991 1.00 0.13 1 C +ATOM 129 CG2 ILE A 9 2.060 -0.644 -2.957 1.00 0.11 1 C +ATOM 130 CD1 ILE A 9 2.565 -3.471 -1.962 1.00 0.16 1 C +ATOM 131 H ILE A 9 -0.159 -1.134 0.422 1.00 0.00 1 H +ATOM 132 HA ILE A 9 2.656 -1.449 -0.213 1.00 0.00 1 H +ATOM 133 HB ILE A 9 0.328 -0.930 -1.867 1.00 0.00 1 H +ATOM 134 HG12 ILE A 9 0.643 -3.175 -1.256 1.00 0.00 1 H +ATOM 135 HG13 ILE A 9 0.765 -3.006 -2.865 1.00 0.00 1 H +ATOM 136 HG21 ILE A 9 1.632 -0.860 -3.833 1.00 0.00 1 H +ATOM 137 HG22 ILE A 9 2.084 0.347 -2.835 1.00 0.00 1 H +ATOM 138 HG23 ILE A 9 2.992 -1.002 -2.946 1.00 0.00 1 H +ATOM 139 HD11 ILE A 9 3.008 -3.280 -1.088 1.00 0.00 1 H +ATOM 140 HD12 ILE A 9 2.449 -4.457 -2.072 1.00 0.00 1 H +ATOM 141 HD13 ILE A 9 3.125 -3.113 -2.707 1.00 0.00 1 H +ATOM 142 N LYS A 10 1.394 1.474 -0.199 1.00 0.08 1 N +ATOM 143 CA LYS A 10 1.698 2.904 -0.188 1.00 0.07 1 C +ATOM 144 C LYS A 10 2.966 3.191 0.612 1.00 0.04 1 C +ATOM 145 O LYS A 10 3.710 4.122 0.303 1.00 0.07 1 O +ATOM 146 CB LYS A 10 0.529 3.690 0.407 1.00 0.11 1 C +ATOM 147 CG LYS A 10 0.610 5.186 0.150 1.00 0.17 1 C +ATOM 148 CD LYS A 10 0.133 5.988 1.352 1.00 0.31 1 C +ATOM 149 CE LYS A 10 0.178 7.482 1.075 1.00 0.95 1 C +ATOM 150 NZ LYS A 10 -0.266 8.279 2.252 1.00 1.63 1 N +ATOM 151 H LYS A 10 0.451 1.089 0.013 1.00 0.00 1 H +ATOM 152 HA LYS A 10 1.838 3.214 -1.136 1.00 0.00 1 H +ATOM 153 HB2 LYS A 10 -0.315 3.347 0.004 1.00 0.00 1 H +ATOM 154 HB3 LYS A 10 0.522 3.540 1.392 1.00 0.00 1 H +ATOM 155 HG2 LYS A 10 1.560 5.433 -0.046 1.00 0.00 1 H +ATOM 156 HG3 LYS A 10 0.038 5.415 -0.638 1.00 0.00 1 H +ATOM 157 HD2 LYS A 10 -0.805 5.731 1.558 1.00 0.00 1 H +ATOM 158 HD3 LYS A 10 0.725 5.791 2.126 1.00 0.00 1 H +ATOM 159 HE2 LYS A 10 1.119 7.741 0.838 1.00 0.00 1 H +ATOM 160 HE3 LYS A 10 -0.420 7.687 0.295 1.00 0.00 1 H +ATOM 161 HZ1 LYS A 10 -0.382 9.234 1.980 1.00 0.00 1 H +ATOM 162 HZ2 LYS A 10 -1.135 7.918 2.588 1.00 0.00 1 H +ATOM 163 HZ3 LYS A 10 0.424 8.217 2.973 1.00 0.00 1 H +ATOM 164 N LYS A 11 3.201 2.385 1.642 1.00 0.06 1 N +ATOM 165 CA LYS A 11 4.371 2.554 2.496 1.00 0.10 1 C +ATOM 166 C LYS A 11 5.554 1.737 1.987 1.00 0.11 1 C +ATOM 167 O LYS A 11 6.710 2.054 2.275 1.00 0.16 1 O +ATOM 168 CB LYS A 11 4.039 2.154 3.936 1.00 0.15 1 C +ATOM 169 CG LYS A 11 2.990 3.043 4.584 1.00 0.20 1 C +ATOM 170 CD LYS A 11 2.659 2.586 5.997 1.00 0.28 1 C +ATOM 171 CE LYS A 11 1.926 1.254 5.996 1.00 1.21 1 C +ATOM 172 NZ LYS A 11 0.638 1.330 5.256 1.00 2.02 1 N +ATOM 173 H LYS A 11 2.492 1.639 1.783 1.00 0.00 1 H +ATOM 174 HA LYS A 11 4.632 3.529 2.503 1.00 0.00 1 H +ATOM 175 HB2 LYS A 11 3.698 1.219 3.928 1.00 0.00 1 H +ATOM 176 HB3 LYS A 11 4.875 2.209 4.474 1.00 0.00 1 H +ATOM 177 HG2 LYS A 11 3.335 3.982 4.621 1.00 0.00 1 H +ATOM 178 HG3 LYS A 11 2.155 3.020 4.033 1.00 0.00 1 H +ATOM 179 HD2 LYS A 11 3.507 2.482 6.508 1.00 0.00 1 H +ATOM 180 HD3 LYS A 11 2.077 3.268 6.428 1.00 0.00 1 H +ATOM 181 HE2 LYS A 11 2.512 0.561 5.567 1.00 0.00 1 H +ATOM 182 HE3 LYS A 11 1.745 0.982 6.945 1.00 0.00 1 H +ATOM 183 HZ1 LYS A 11 0.161 2.173 5.505 1.00 0.00 1 H +ATOM 184 HZ2 LYS A 11 0.819 1.327 4.273 1.00 0.00 1 H +ATOM 185 HZ3 LYS A 11 0.071 0.542 5.494 1.00 0.00 1 H +ATOM 186 N LEU A 12 5.262 0.684 1.231 1.00 0.08 1 N +ATOM 187 CA LEU A 12 6.304 -0.182 0.689 1.00 0.12 1 C +ATOM 188 C LEU A 12 6.873 0.373 -0.615 1.00 0.13 1 C +ATOM 189 O LEU A 12 8.030 0.791 -0.666 1.00 0.17 1 O +ATOM 190 CB LEU A 12 5.756 -1.594 0.464 1.00 0.13 1 C +ATOM 191 CG LEU A 12 5.300 -2.324 1.729 1.00 0.13 1 C +ATOM 192 CD1 LEU A 12 4.649 -3.651 1.371 1.00 0.16 1 C +ATOM 193 CD2 LEU A 12 6.475 -2.544 2.672 1.00 0.18 1 C +ATOM 194 H LEU A 12 4.249 0.534 1.063 1.00 0.00 1 H +ATOM 195 HA LEU A 12 7.054 -0.242 1.361 1.00 0.00 1 H +ATOM 196 HB2 LEU A 12 4.971 -1.524 -0.138 1.00 0.00 1 H +ATOM 197 HB3 LEU A 12 6.473 -2.137 0.049 1.00 0.00 1 H +ATOM 198 HG LEU A 12 4.641 -1.751 2.215 1.00 0.00 1 H +ATOM 199 HD11 LEU A 12 5.307 -4.226 0.884 1.00 0.00 1 H +ATOM 200 HD12 LEU A 12 4.356 -4.117 2.207 1.00 0.00 1 H +ATOM 201 HD13 LEU A 12 3.854 -3.487 0.786 1.00 0.00 1 H +ATOM 202 HD21 LEU A 12 6.866 -1.660 2.931 1.00 0.00 1 H +ATOM 203 HD22 LEU A 12 6.160 -3.022 3.493 1.00 0.00 1 H +ATOM 204 HD23 LEU A 12 7.173 -3.095 2.213 1.00 0.00 1 H +ATOM 205 N LEU A 13 6.059 0.376 -1.670 1.00 0.12 1 N +ATOM 206 CA LEU A 13 6.503 0.878 -2.969 1.00 0.16 1 C +ATOM 207 C LEU A 13 5.496 1.853 -3.576 1.00 0.18 1 C +ATOM 208 O LEU A 13 5.777 3.046 -3.694 1.00 0.26 1 O +ATOM 209 CB LEU A 13 6.756 -0.283 -3.938 1.00 0.24 1 C +ATOM 210 CG LEU A 13 5.756 -1.439 -3.854 1.00 0.19 1 C +ATOM 211 CD1 LEU A 13 5.506 -2.028 -5.233 1.00 0.30 1 C +ATOM 212 CD2 LEU A 13 6.264 -2.510 -2.901 1.00 0.24 1 C +ATOM 213 H LEU A 13 5.111 0.002 -1.493 1.00 0.00 1 H +ATOM 214 HA LEU A 13 7.378 1.365 -2.842 1.00 0.00 1 H +ATOM 215 HB2 LEU A 13 6.716 0.078 -4.862 1.00 0.00 1 H +ATOM 216 HB3 LEU A 13 7.656 -0.652 -3.743 1.00 0.00 1 H +ATOM 217 HG LEU A 13 4.896 -1.097 -3.477 1.00 0.00 1 H +ATOM 218 HD11 LEU A 13 6.366 -2.371 -5.612 1.00 0.00 1 H +ATOM 219 HD12 LEU A 13 4.851 -2.781 -5.162 1.00 0.00 1 H +ATOM 220 HD13 LEU A 13 5.135 -1.322 -5.837 1.00 0.00 1 H +ATOM 221 HD21 LEU A 13 6.384 -2.117 -1.989 1.00 0.00 1 H +ATOM 222 HD22 LEU A 13 5.602 -3.259 -2.855 1.00 0.00 1 H +ATOM 223 HD23 LEU A 13 7.141 -2.862 -3.229 1.00 0.00 1 H +ATOM 224 N LYS A 14 4.327 1.340 -3.962 1.00 0.24 1 N +ATOM 225 CA LYS A 14 3.283 2.168 -4.567 1.00 0.34 1 C +ATOM 226 C LYS A 14 3.774 2.798 -5.868 1.00 0.74 1 C +ATOM 227 O LYS A 14 5.044 2.940 -6.022 0.00 0.00 1 O +ATOM 228 N NME A 15 3.023 3.033 -6.855 0.00 0.00 1 N +ATOM 229 C NME A 15 3.386 3.681 -8.125 0.00 0.00 1 C TER ATOM 230 O WAT W 16 -6.618 8.800 5.135 1.00 0.00 W0 O ATOM 231 H1 WAT W 16 -5.721 9.083 4.879 1.00 0.00 W0 H