USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.289 (180deg=-0.0571) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.351 -0.291 -3.853 1.00 0.00 N ATOM 55 CA ILE A 4 -4.725 0.151 -3.988 1.00 0.00 C ATOM 56 C ILE A 4 -5.156 1.345 -3.159 1.00 0.00 C ATOM 57 O ILE A 4 -6.082 2.044 -3.543 1.00 0.00 O ATOM 58 CB ILE A 4 -5.719 -0.999 -3.790 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.626 -1.649 -2.385 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.495 -2.028 -4.922 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.703 -2.714 -2.137 1.00 0.00 C ATOM 0 HA ILE A 4 -4.745 0.509 -5.017 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.733 -0.602 -3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.642 -2.103 -2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.712 -0.871 -1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.192 -2.858 -4.803 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.662 -1.549 -5.887 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.473 -2.403 -4.875 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.581 -3.129 -1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.690 -2.260 -2.224 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.604 -3.511 -2.874 1.00 0.00 H new ATOM 73 N LEU A 5 -4.535 1.600 -1.995 1.00 0.00 N ATOM 74 CA LEU A 5 -4.906 2.626 -1.038 1.00 0.00 C ATOM 75 C LEU A 5 -5.050 4.040 -1.597 1.00 0.00 C ATOM 76 O LEU A 5 -5.997 4.748 -1.263 1.00 0.00 O ATOM 77 CB LEU A 5 -3.895 2.619 0.135 1.00 0.00 C ATOM 78 CG LEU A 5 -3.683 1.239 0.807 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.614 1.342 1.905 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.975 0.651 1.393 1.00 0.00 C ATOM 0 H LEU A 5 -3.722 1.063 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.910 2.362 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.934 2.980 -0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.234 3.327 0.892 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.349 0.559 0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.474 0.366 2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.673 1.673 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.935 2.060 2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.761 -0.315 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.373 1.329 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.709 0.522 0.598 1.00 0.00 H new ATOM 92 N ALA A 6 -4.158 4.466 -2.516 1.00 0.00 N ATOM 93 CA ALA A 6 -4.303 5.726 -3.232 1.00 0.00 C ATOM 94 C ALA A 6 -5.574 5.779 -4.089 1.00 0.00 C ATOM 95 O ALA A 6 -6.343 6.739 -4.076 1.00 0.00 O ATOM 96 CB ALA A 6 -3.070 5.916 -4.138 1.00 0.00 C ATOM 0 H ALA A 6 -3.323 3.939 -2.773 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.383 6.524 -2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.160 6.856 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.168 5.937 -3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.008 5.090 -4.846 1.00 0.00 H new ATOM 102 N SER A 7 -5.857 4.689 -4.821 1.00 0.00 N ATOM 103 CA SER A 7 -7.079 4.508 -5.580 1.00 0.00 C ATOM 104 C SER A 7 -8.320 4.368 -4.723 1.00 0.00 C ATOM 105 O SER A 7 -9.407 4.783 -5.108 1.00 0.00 O ATOM 106 CB SER A 7 -7.041 3.248 -6.482 1.00 0.00 C ATOM 107 OG SER A 7 -5.918 3.304 -7.358 1.00 0.00 O ATOM 0 H SER A 7 -5.219 3.897 -4.895 1.00 0.00 H new ATOM 0 HA SER A 7 -7.135 5.421 -6.173 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.986 2.351 -5.865 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.961 3.179 -7.062 1.00 0.00 H new ATOM 0 HG SER A 7 -5.903 2.503 -7.922 1.00 0.00 H new ATOM 113 N LEU A 8 -8.220 3.750 -3.532 1.00 0.00 N ATOM 114 CA LEU A 8 -9.300 3.701 -2.566 1.00 0.00 C ATOM 115 C LEU A 8 -9.671 5.052 -2.012 1.00 0.00 C ATOM 116 O LEU A 8 -10.855 5.360 -1.893 1.00 0.00 O ATOM 117 CB LEU A 8 -9.020 2.748 -1.376 1.00 0.00 C ATOM 118 CG LEU A 8 -9.015 1.243 -1.719 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.648 0.435 -0.466 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.370 0.751 -2.253 1.00 0.00 C ATOM 0 H LEU A 8 -7.374 3.271 -3.223 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.138 3.312 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -8.054 3.008 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.771 2.925 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.278 1.096 -2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.644 -0.628 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.658 0.732 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.381 0.627 0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.308 -0.314 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.140 0.919 -1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.624 1.299 -3.160 1.00 0.00 H new ATOM 132 N ALA A 9 -8.674 5.911 -1.717 1.00 0.00 N ATOM 133 CA ALA A 9 -8.906 7.294 -1.357 1.00 0.00 C ATOM 134 C ALA A 9 -9.638 8.031 -2.463 1.00 0.00 C ATOM 135 O ALA A 9 -10.653 8.678 -2.237 1.00 0.00 O ATOM 136 CB ALA A 9 -7.562 7.984 -1.047 1.00 0.00 C ATOM 0 H ALA A 9 -7.688 5.648 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.535 7.319 -0.467 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.741 9.025 -0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.073 7.473 -0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.920 7.943 -1.927 1.00 0.00 H new ATOM 142 N ALA A 10 -9.195 7.846 -3.714 1.00 0.00 N ATOM 143 CA ALA A 10 -9.875 8.353 -4.878 1.00 0.00 C ATOM 144 C ALA A 10 -11.301 7.820 -5.109 1.00 0.00 C ATOM 145 O ALA A 10 -12.235 8.554 -5.408 1.00 0.00 O ATOM 146 CB ALA A 10 -9.004 7.984 -6.091 1.00 0.00 C ATOM 0 H ALA A 10 -8.342 7.331 -3.932 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.003 9.425 -4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.478 8.348 -7.003 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.020 8.442 -5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.896 6.901 -6.145 1.00 0.00 H new ATOM 152 N LYS A 11 -11.538 6.507 -4.989 1.00 0.00 N ATOM 153 CA LYS A 11 -12.865 5.962 -5.194 1.00 0.00 C ATOM 154 C LYS A 11 -13.840 6.210 -4.056 1.00 0.00 C ATOM 155 O LYS A 11 -14.987 6.597 -4.276 1.00 0.00 O ATOM 156 CB LYS A 11 -12.766 4.423 -5.448 1.00 0.00 C ATOM 157 CG LYS A 11 -14.050 3.576 -5.252 1.00 0.00 C ATOM 158 CD LYS A 11 -15.235 3.926 -6.178 1.00 0.00 C ATOM 159 CE LYS A 11 -16.602 4.030 -5.472 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.875 2.835 -4.642 1.00 0.00 N ATOM 0 H LYS A 11 -10.826 5.816 -4.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.265 6.491 -6.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.418 4.274 -6.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.996 4.023 -4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.796 2.526 -5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.378 3.682 -4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.024 4.875 -6.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.303 3.169 -6.959 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.623 4.922 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.390 4.145 -6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.900 2.658 -4.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.392 2.010 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.525 2.996 -3.676 1.00 0.00 H new ATOM 174 N PHE A 12 -13.440 5.957 -2.799 1.00 0.00 N ATOM 175 CA PHE A 12 -14.390 5.952 -1.702 1.00 0.00 C ATOM 176 C PHE A 12 -14.399 7.263 -0.978 1.00 0.00 C ATOM 177 O PHE A 12 -15.304 7.560 -0.202 1.00 0.00 O ATOM 178 CB PHE A 12 -14.090 4.815 -0.693 1.00 0.00 C ATOM 179 CG PHE A 12 -14.681 3.525 -1.187 1.00 0.00 C ATOM 180 CD1 PHE A 12 -16.050 3.272 -0.996 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.886 2.544 -1.799 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.613 2.051 -1.389 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.447 1.325 -2.207 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.810 1.076 -1.995 1.00 0.00 C ATOM 0 H PHE A 12 -12.476 5.757 -2.531 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.372 5.783 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -13.013 4.706 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.504 5.065 0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.675 4.027 -0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.834 2.729 -1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.664 1.862 -1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.829 0.579 -2.684 1.00 0.00 H new ATOM 0 HZ PHE A 12 -16.241 0.133 -2.299 1.00 0.00 H new ATOM 194 N GLY A 13 -13.443 8.132 -1.309 1.00 0.00 N ATOM 195 CA GLY A 13 -13.579 9.540 -1.069 1.00 0.00 C ATOM 196 C GLY A 13 -13.903 10.235 -2.353 1.00 0.00 C ATOM 197 O GLY A 13 -12.968 10.659 -3.017 1.00 0.00 O ATOM 0 H GLY A 13 -12.562 7.865 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.366 9.721 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.655 9.939 -0.650 1.00 0.00 H new ATOM 201 N PRO A 14 -15.140 10.487 -2.767 1.00 0.00 N ATOM 202 CA PRO A 14 -15.419 11.507 -3.776 1.00 0.00 C ATOM 203 C PRO A 14 -15.027 12.871 -3.239 1.00 0.00 C ATOM 204 O PRO A 14 -14.621 13.742 -4.003 1.00 0.00 O ATOM 205 CB PRO A 14 -16.923 11.357 -4.056 1.00 0.00 C ATOM 206 CG PRO A 14 -17.494 10.716 -2.784 1.00 0.00 C ATOM 207 CD PRO A 14 -16.354 9.816 -2.302 1.00 0.00 C ATOM 0 HA PRO A 14 -14.852 11.396 -4.700 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.387 12.323 -4.255 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -17.103 10.731 -4.930 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.757 11.466 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.398 10.144 -2.993 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.360 9.713 -1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.437 8.812 -2.718 1.00 0.00 H new ATOM 215 N LYS A 15 -15.092 13.044 -1.901 1.00 0.00 N ATOM 216 CA LYS A 15 -14.451 14.139 -1.206 1.00 0.00 C ATOM 217 C LYS A 15 -12.932 14.133 -1.373 1.00 0.00 C ATOM 218 O LYS A 15 -12.318 15.144 -1.701 1.00 0.00 O ATOM 219 CB LYS A 15 -14.700 14.063 0.328 1.00 0.00 C ATOM 220 CG LYS A 15 -16.165 14.153 0.790 1.00 0.00 C ATOM 221 CD LYS A 15 -16.243 14.129 2.333 1.00 0.00 C ATOM 222 CE LYS A 15 -17.665 14.223 2.904 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.632 14.213 4.389 1.00 0.00 N ATOM 0 H LYS A 15 -15.600 12.411 -1.283 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.885 15.037 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.283 13.125 0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.142 14.869 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.618 15.069 0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.735 13.321 0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.782 13.209 2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.653 14.957 2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.145 15.136 2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.264 13.388 2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.602 14.277 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.193 13.330 4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.078 15.024 4.729 1.00 0.00 H new