USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 LYS NZ :NH3+ -160:sc= 1.11 (180deg=0) USER MOD Set 1.2: A 18 SER OG : rot 61:sc= 1.59 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= 1.96 (180deg=0.548) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -11.733 -25.154 -2.201 1.00 0.00 N ATOM 22 CA LEU A 2 -10.506 -24.420 -2.439 1.00 0.00 C ATOM 23 C LEU A 2 -10.875 -22.942 -2.444 1.00 0.00 C ATOM 24 O LEU A 2 -12.060 -22.643 -2.611 1.00 0.00 O ATOM 25 CB LEU A 2 -9.858 -24.774 -3.813 1.00 0.00 C ATOM 26 CG LEU A 2 -9.343 -26.226 -3.951 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.374 -27.153 -4.614 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.038 -26.262 -4.761 1.00 0.00 C ATOM 0 HA LEU A 2 -9.782 -24.675 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.591 -24.591 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.025 -24.093 -3.989 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.163 -26.589 -2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.964 -28.160 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.283 -27.174 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.607 -26.783 -5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.692 -27.292 -4.847 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.216 -25.855 -5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.279 -25.665 -4.255 1.00 0.00 H new ATOM 40 N PRO A 3 -9.973 -21.972 -2.289 1.00 0.00 N ATOM 41 CA PRO A 3 -10.413 -20.591 -2.125 1.00 0.00 C ATOM 42 C PRO A 3 -10.554 -19.935 -3.489 1.00 0.00 C ATOM 43 O PRO A 3 -9.574 -19.541 -4.124 1.00 0.00 O ATOM 44 CB PRO A 3 -9.290 -19.945 -1.290 1.00 0.00 C ATOM 45 CG PRO A 3 -8.045 -20.785 -1.597 1.00 0.00 C ATOM 46 CD PRO A 3 -8.621 -22.189 -1.763 1.00 0.00 C ATOM 0 HA PRO A 3 -11.384 -20.491 -1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.141 -18.901 -1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.527 -19.963 -0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.540 -20.445 -2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.316 -20.739 -0.788 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.020 -22.786 -2.448 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.646 -22.723 -0.813 1.00 0.00 H new ATOM 54 N ILE A 4 -11.815 -19.769 -3.937 1.00 0.00 N ATOM 55 CA ILE A 4 -12.182 -19.283 -5.259 1.00 0.00 C ATOM 56 C ILE A 4 -11.682 -17.874 -5.522 1.00 0.00 C ATOM 57 O ILE A 4 -11.116 -17.592 -6.573 1.00 0.00 O ATOM 58 CB ILE A 4 -13.696 -19.368 -5.471 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.193 -20.821 -5.242 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.062 -18.878 -6.894 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.720 -20.965 -5.287 1.00 0.00 C ATOM 0 H ILE A 4 -12.627 -19.981 -3.357 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.689 -19.935 -5.981 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.191 -18.722 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.753 -21.470 -6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.832 -21.171 -4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.141 -18.942 -7.035 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.741 -17.843 -7.016 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.562 -19.503 -7.634 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.992 -22.007 -5.119 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.167 -20.343 -4.511 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.087 -20.647 -6.263 1.00 0.00 H new ATOM 73 N LEU A 5 -11.823 -16.961 -4.540 1.00 0.00 N ATOM 74 CA LEU A 5 -11.402 -15.575 -4.644 1.00 0.00 C ATOM 75 C LEU A 5 -9.904 -15.424 -4.873 1.00 0.00 C ATOM 76 O LEU A 5 -9.469 -14.638 -5.710 1.00 0.00 O ATOM 77 CB LEU A 5 -11.799 -14.763 -3.379 1.00 0.00 C ATOM 78 CG LEU A 5 -13.316 -14.595 -3.098 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.085 -14.054 -4.314 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.005 -15.851 -2.532 1.00 0.00 C ATOM 0 H LEU A 5 -12.244 -17.185 -3.638 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.922 -15.180 -5.516 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.345 -15.243 -2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.358 -13.770 -3.461 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.355 -13.847 -2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.141 -13.956 -4.062 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.686 -13.079 -4.592 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.974 -14.743 -5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.062 -15.643 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.904 -16.672 -3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.537 -16.128 -1.587 1.00 0.00 H new ATOM 92 N ALA A 6 -9.073 -16.216 -4.163 1.00 0.00 N ATOM 93 CA ALA A 6 -7.637 -16.248 -4.357 1.00 0.00 C ATOM 94 C ALA A 6 -7.237 -16.761 -5.737 1.00 0.00 C ATOM 95 O ALA A 6 -6.386 -16.184 -6.408 1.00 0.00 O ATOM 96 CB ALA A 6 -6.995 -17.124 -3.263 1.00 0.00 C ATOM 0 H ALA A 6 -9.399 -16.852 -3.435 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.274 -15.223 -4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.915 -17.151 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.221 -16.706 -2.282 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.394 -18.136 -3.326 1.00 0.00 H new ATOM 102 N SER A 7 -7.887 -17.844 -6.211 1.00 0.00 N ATOM 103 CA SER A 7 -7.682 -18.395 -7.548 1.00 0.00 C ATOM 104 C SER A 7 -8.091 -17.438 -8.662 1.00 0.00 C ATOM 105 O SER A 7 -7.363 -17.229 -9.633 1.00 0.00 O ATOM 106 CB SER A 7 -8.454 -19.734 -7.708 1.00 0.00 C ATOM 107 OG SER A 7 -8.119 -20.421 -8.915 1.00 0.00 O ATOM 0 H SER A 7 -8.575 -18.360 -5.662 1.00 0.00 H new ATOM 0 HA SER A 7 -6.610 -18.565 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.237 -20.378 -6.856 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.526 -19.535 -7.693 1.00 0.00 H new ATOM 0 HG SER A 7 -8.629 -21.256 -8.968 1.00 0.00 H new ATOM 113 N LEU A 8 -9.260 -16.780 -8.513 1.00 0.00 N ATOM 114 CA LEU A 8 -9.758 -15.771 -9.428 1.00 0.00 C ATOM 115 C LEU A 8 -8.844 -14.561 -9.499 1.00 0.00 C ATOM 116 O LEU A 8 -8.459 -14.130 -10.583 1.00 0.00 O ATOM 117 CB LEU A 8 -11.195 -15.370 -8.998 1.00 0.00 C ATOM 118 CG LEU A 8 -12.018 -14.530 -10.002 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.518 -14.746 -9.749 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.717 -13.023 -9.945 1.00 0.00 C ATOM 0 H LEU A 8 -9.888 -16.951 -7.728 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.781 -16.191 -10.434 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.751 -16.282 -8.783 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.126 -14.811 -8.065 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.728 -14.875 -10.994 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.096 -14.153 -10.458 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.760 -15.801 -9.876 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.764 -14.438 -8.733 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.332 -12.501 -10.678 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.941 -12.645 -8.948 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.664 -12.854 -10.169 1.00 0.00 H new ATOM 132 N ALA A 9 -8.405 -14.028 -8.340 1.00 0.00 N ATOM 133 CA ALA A 9 -7.464 -12.930 -8.250 1.00 0.00 C ATOM 134 C ALA A 9 -6.100 -13.251 -8.850 1.00 0.00 C ATOM 135 O ALA A 9 -5.491 -12.419 -9.519 1.00 0.00 O ATOM 136 CB ALA A 9 -7.307 -12.509 -6.778 1.00 0.00 C ATOM 0 H ALA A 9 -8.712 -14.368 -7.429 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.874 -12.110 -8.840 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.599 -11.683 -6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.273 -12.193 -6.385 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.937 -13.353 -6.196 1.00 0.00 H new ATOM 142 N ALA A 10 -5.600 -14.486 -8.646 1.00 0.00 N ATOM 143 CA ALA A 10 -4.372 -14.974 -9.237 1.00 0.00 C ATOM 144 C ALA A 10 -4.386 -15.018 -10.762 1.00 0.00 C ATOM 145 O ALA A 10 -3.401 -14.657 -11.399 1.00 0.00 O ATOM 146 CB ALA A 10 -4.048 -16.373 -8.678 1.00 0.00 C ATOM 0 H ALA A 10 -6.060 -15.174 -8.051 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.598 -14.257 -8.964 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.123 -16.738 -9.125 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.930 -16.314 -7.596 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.861 -17.058 -8.917 1.00 0.00 H new ATOM 152 N LYS A 11 -5.498 -15.447 -11.398 1.00 0.00 N ATOM 153 CA LYS A 11 -5.638 -15.297 -12.839 1.00 0.00 C ATOM 154 C LYS A 11 -5.895 -13.866 -13.301 1.00 0.00 C ATOM 155 O LYS A 11 -5.285 -13.404 -14.260 1.00 0.00 O ATOM 156 CB LYS A 11 -6.771 -16.185 -13.418 1.00 0.00 C ATOM 157 CG LYS A 11 -6.432 -17.686 -13.425 1.00 0.00 C ATOM 158 CD LYS A 11 -7.229 -18.484 -14.480 1.00 0.00 C ATOM 159 CE LYS A 11 -6.775 -18.206 -15.924 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.568 -18.994 -16.899 1.00 0.00 N ATOM 0 H LYS A 11 -6.291 -15.890 -10.935 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.667 -15.615 -13.219 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.678 -16.028 -12.835 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.988 -15.865 -14.437 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.366 -17.810 -13.614 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.631 -18.102 -12.437 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.127 -19.549 -14.273 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.287 -18.241 -14.386 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.879 -17.143 -16.142 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.718 -18.451 -16.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.239 -18.785 -17.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.449 -20.009 -16.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.573 -18.741 -16.814 1.00 0.00 H new ATOM 174 N PHE A 12 -6.828 -13.146 -12.648 1.00 0.00 N ATOM 175 CA PHE A 12 -7.278 -11.826 -13.061 1.00 0.00 C ATOM 176 C PHE A 12 -6.226 -10.734 -12.913 1.00 0.00 C ATOM 177 O PHE A 12 -6.049 -9.886 -13.783 1.00 0.00 O ATOM 178 CB PHE A 12 -8.558 -11.467 -12.252 1.00 0.00 C ATOM 179 CG PHE A 12 -9.247 -10.223 -12.746 1.00 0.00 C ATOM 180 CD1 PHE A 12 -9.289 -9.066 -11.950 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.860 -10.204 -14.010 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.928 -7.907 -12.410 1.00 0.00 C ATOM 183 CE2 PHE A 12 -10.499 -9.047 -14.474 1.00 0.00 C ATOM 184 CZ PHE A 12 -10.533 -7.898 -13.673 1.00 0.00 C ATOM 0 H PHE A 12 -7.291 -13.483 -11.804 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.488 -11.873 -14.129 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -9.256 -12.303 -12.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.291 -11.334 -11.204 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.825 -9.070 -10.975 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.838 -11.089 -14.629 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.954 -7.022 -11.792 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.965 -9.041 -15.448 1.00 0.00 H new ATOM 0 HZ PHE A 12 -11.026 -7.005 -14.029 1.00 0.00 H new ATOM 194 N GLY A 13 -5.488 -10.715 -11.790 1.00 0.00 N ATOM 195 CA GLY A 13 -4.573 -9.619 -11.533 1.00 0.00 C ATOM 196 C GLY A 13 -3.482 -9.957 -10.562 1.00 0.00 C ATOM 197 O GLY A 13 -3.434 -9.339 -9.499 1.00 0.00 O ATOM 0 H GLY A 13 -5.513 -11.435 -11.068 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.124 -9.305 -12.475 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.137 -8.769 -11.150 1.00 0.00 H new ATOM 201 N PRO A 14 -2.527 -10.849 -10.835 1.00 0.00 N ATOM 202 CA PRO A 14 -1.518 -11.285 -9.864 1.00 0.00 C ATOM 203 C PRO A 14 -0.532 -10.178 -9.522 1.00 0.00 C ATOM 204 O PRO A 14 0.318 -10.324 -8.640 1.00 0.00 O ATOM 205 CB PRO A 14 -0.830 -12.465 -10.571 1.00 0.00 C ATOM 206 CG PRO A 14 -1.004 -12.174 -12.066 1.00 0.00 C ATOM 207 CD PRO A 14 -2.392 -11.537 -12.124 1.00 0.00 C ATOM 0 HA PRO A 14 -1.954 -11.561 -8.904 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.224 -12.530 -10.300 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.289 -13.414 -10.296 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.233 -11.500 -12.440 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.950 -13.083 -12.665 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.476 -10.840 -12.958 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.170 -12.289 -12.257 1.00 0.00 H new ATOM 215 N LYS A 15 -0.617 -9.030 -10.212 1.00 0.00 N ATOM 216 CA LYS A 15 0.118 -7.843 -9.865 1.00 0.00 C ATOM 217 C LYS A 15 -0.423 -7.132 -8.631 1.00 0.00 C ATOM 218 O LYS A 15 0.351 -6.463 -7.956 1.00 0.00 O ATOM 219 CB LYS A 15 0.237 -6.878 -11.069 1.00 0.00 C ATOM 220 CG LYS A 15 1.001 -7.457 -12.283 1.00 0.00 C ATOM 221 CD LYS A 15 2.446 -7.912 -11.969 1.00 0.00 C ATOM 222 CE LYS A 15 2.610 -9.439 -11.864 1.00 0.00 C ATOM 223 NZ LYS A 15 3.867 -9.793 -11.164 1.00 0.00 N ATOM 0 H LYS A 15 -1.210 -8.917 -11.034 1.00 0.00 H new ATOM 0 HA LYS A 15 1.120 -8.180 -9.599 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.765 -6.592 -11.389 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.739 -5.968 -10.741 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.443 -8.306 -12.677 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.033 -6.704 -13.070 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.112 -7.538 -12.747 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.764 -7.457 -11.031 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.760 -9.863 -11.329 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.610 -9.877 -12.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.128 -10.773 -11.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.627 -9.152 -11.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.730 -9.703 -10.137 1.00 0.00 H new ATOM 237 N LEU A 16 -1.706 -7.313 -8.229 1.00 0.00 N ATOM 238 CA LEU A 16 -2.202 -6.759 -6.970 1.00 0.00 C ATOM 239 C LEU A 16 -1.495 -7.354 -5.756 1.00 0.00 C ATOM 240 O LEU A 16 -1.041 -6.640 -4.863 1.00 0.00 O ATOM 241 CB LEU A 16 -3.754 -6.824 -6.866 1.00 0.00 C ATOM 242 CG LEU A 16 -4.420 -8.203 -6.639 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.650 -8.515 -5.151 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.769 -8.274 -7.374 1.00 0.00 C ATOM 0 H LEU A 16 -2.401 -7.836 -8.762 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.948 -5.699 -6.972 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.060 -6.169 -6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.166 -6.403 -7.783 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.729 -8.946 -7.037 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.119 -9.494 -5.053 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.694 -8.517 -4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.300 -7.756 -4.716 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.225 -9.250 -7.205 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.430 -7.494 -6.997 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.609 -8.129 -8.442 1.00 0.00 H new ATOM 256 N PHE A 17 -1.284 -8.691 -5.757 1.00 0.00 N ATOM 257 CA PHE A 17 -0.475 -9.395 -4.778 1.00 0.00 C ATOM 258 C PHE A 17 0.976 -8.948 -4.814 1.00 0.00 C ATOM 259 O PHE A 17 1.592 -8.705 -3.782 1.00 0.00 O ATOM 260 CB PHE A 17 -0.515 -10.928 -5.003 1.00 0.00 C ATOM 261 CG PHE A 17 -1.905 -11.467 -4.814 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.545 -12.167 -5.850 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.568 -11.320 -3.582 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.825 -12.704 -5.664 1.00 0.00 C ATOM 265 CE2 PHE A 17 -3.851 -11.851 -3.395 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.479 -12.543 -4.437 1.00 0.00 C ATOM 0 H PHE A 17 -1.688 -9.309 -6.461 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.904 -9.153 -3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.165 -11.160 -6.009 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.166 -11.419 -4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.045 -12.292 -6.799 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.084 -10.793 -2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.307 -13.242 -6.467 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.355 -11.726 -2.448 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.468 -12.953 -4.294 1.00 0.00 H new ATOM 276 N SER A 18 1.535 -8.769 -6.029 1.00 0.00 N ATOM 277 CA SER A 18 2.911 -8.316 -6.233 1.00 0.00 C ATOM 278 C SER A 18 3.180 -6.946 -5.625 1.00 0.00 C ATOM 279 O SER A 18 4.225 -6.709 -5.027 1.00 0.00 O ATOM 280 CB SER A 18 3.299 -8.199 -7.736 1.00 0.00 C ATOM 281 OG SER A 18 3.102 -9.423 -8.458 1.00 0.00 O ATOM 0 H SER A 18 1.032 -8.939 -6.900 1.00 0.00 H new ATOM 0 HA SER A 18 3.506 -9.085 -5.740 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.706 -7.410 -8.199 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.344 -7.900 -7.814 1.00 0.00 H new ATOM 0 HG SER A 18 2.155 -9.673 -8.426 1.00 0.00 H new ATOM 287 N LEU A 19 2.227 -6.000 -5.762 1.00 0.00 N ATOM 288 CA LEU A 19 2.306 -4.693 -5.138 1.00 0.00 C ATOM 289 C LEU A 19 2.262 -4.721 -3.615 1.00 0.00 C ATOM 290 O LEU A 19 3.037 -4.023 -2.957 1.00 0.00 O ATOM 291 CB LEU A 19 1.160 -3.778 -5.637 1.00 0.00 C ATOM 292 CG LEU A 19 1.263 -3.367 -7.122 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.053 -2.727 -7.586 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.434 -2.408 -7.381 1.00 0.00 C ATOM 0 H LEU A 19 1.381 -6.138 -6.316 1.00 0.00 H new ATOM 0 HA LEU A 19 3.281 -4.304 -5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.210 -4.290 -5.481 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.141 -2.876 -5.025 1.00 0.00 H new ATOM 0 HG LEU A 19 1.452 -4.274 -7.696 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.031 -2.441 -8.634 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.867 -3.443 -7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.259 -1.842 -6.984 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.464 -2.148 -8.439 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.301 -1.503 -6.789 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.369 -2.891 -7.099 1.00 0.00 H new ATOM 306 N VAL A 20 1.360 -5.512 -2.996 1.00 0.00 N ATOM 307 CA VAL A 20 1.213 -5.502 -1.545 1.00 0.00 C ATOM 308 C VAL A 20 2.200 -6.411 -0.810 1.00 0.00 C ATOM 309 O VAL A 20 2.978 -5.935 0.023 1.00 0.00 O ATOM 310 CB VAL A 20 -0.242 -5.711 -1.114 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.795 -7.110 -1.450 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.402 -5.390 0.386 1.00 0.00 C ATOM 0 H VAL A 20 0.734 -6.155 -3.481 1.00 0.00 H new ATOM 0 HA VAL A 20 1.491 -4.497 -1.227 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.844 -5.015 -1.699 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.830 -7.182 -1.115 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.751 -7.270 -2.527 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.196 -7.869 -0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.440 -5.542 0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.242 -6.048 0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.121 -4.353 0.568 1.00 0.00 H new ATOM 322 N THR A 21 2.280 -7.719 -1.145 1.00 0.00 N ATOM 323 CA THR A 21 2.954 -8.731 -0.325 1.00 0.00 C ATOM 324 C THR A 21 4.350 -8.997 -0.856 1.00 0.00 C ATOM 325 O THR A 21 4.711 -10.080 -1.310 1.00 0.00 O ATOM 326 CB THR A 21 2.147 -10.017 -0.086 1.00 0.00 C ATOM 327 OG1 THR A 21 2.884 -10.992 0.635 1.00 0.00 O ATOM 328 CG2 THR A 21 1.630 -10.678 -1.370 1.00 0.00 C ATOM 0 H THR A 21 1.873 -8.097 -2.000 1.00 0.00 H new ATOM 0 HA THR A 21 3.039 -8.304 0.674 1.00 0.00 H new ATOM 0 HB THR A 21 1.293 -9.677 0.499 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.331 -11.791 0.764 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.071 -11.579 -1.116 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.978 -9.984 -1.900 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.473 -10.942 -2.008 1.00 0.00 H new ATOM 336 N LYS A 22 5.193 -7.958 -0.762 1.00 0.00 N ATOM 337 CA LYS A 22 6.532 -7.909 -1.314 1.00 0.00 C ATOM 338 C LYS A 22 7.564 -8.726 -0.544 1.00 0.00 C ATOM 339 O LYS A 22 8.641 -9.010 -1.057 1.00 0.00 O ATOM 340 CB LYS A 22 6.987 -6.432 -1.353 1.00 0.00 C ATOM 341 CG LYS A 22 6.108 -5.564 -2.271 1.00 0.00 C ATOM 342 CD LYS A 22 6.386 -4.058 -2.126 1.00 0.00 C ATOM 343 CE LYS A 22 5.905 -3.430 -0.809 1.00 0.00 C ATOM 344 NZ LYS A 22 4.436 -3.524 -0.696 1.00 0.00 N ATOM 0 H LYS A 22 4.938 -7.098 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 22 6.478 -8.354 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.966 -6.023 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.021 -6.383 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.273 -5.860 -3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.059 -5.757 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.459 -3.892 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.910 -3.535 -2.955 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.373 -3.937 0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.213 -2.385 -0.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.089 -2.781 -0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.007 -3.401 -1.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.176 -4.456 -0.316 1.00 0.00 H new