USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -47:sc= 1.27 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N LYS A 76 -13.018 6.049 -3.553 1.00 1.00 N ATOM 76 CA LYS A 76 -14.116 6.784 -4.216 1.00 1.00 C ATOM 77 C LYS A 76 -14.684 6.017 -5.422 1.00 1.00 C ATOM 78 O LYS A 76 -15.854 6.171 -5.759 1.00 1.00 O ATOM 79 CB LYS A 76 -13.623 8.201 -4.565 1.00 1.00 C ATOM 80 CG LYS A 76 -14.728 9.129 -5.095 1.00 1.00 C ATOM 81 CD LYS A 76 -14.208 10.571 -5.223 1.00 1.00 C ATOM 82 CE LYS A 76 -15.295 11.481 -5.816 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.881 12.913 -5.819 1.00 1.00 N ATOM 0 HA LYS A 76 -14.960 6.876 -3.532 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.179 8.650 -3.677 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.834 8.127 -5.313 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.074 8.774 -6.066 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.585 9.104 -4.422 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.907 10.944 -4.244 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.322 10.590 -5.858 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.516 11.165 -6.835 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.214 11.370 -5.241 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.642 13.493 -6.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.694 13.222 -4.844 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.018 13.024 -6.389 1.00 1.00 H new ATOM 97 N TYR A 77 -13.889 5.125 -6.019 1.00 1.00 N ATOM 98 CA TYR A 77 -14.238 4.340 -7.208 1.00 1.00 C ATOM 99 C TYR A 77 -13.778 2.882 -7.095 1.00 1.00 C ATOM 100 O TYR A 77 -12.736 2.602 -6.502 1.00 1.00 O ATOM 101 CB TYR A 77 -13.556 4.961 -8.435 1.00 1.00 C ATOM 102 CG TYR A 77 -14.101 6.299 -8.881 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.649 7.492 -8.285 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.992 6.348 -9.967 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.089 8.739 -8.772 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.412 7.592 -10.469 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.971 8.792 -9.872 1.00 1.00 C ATOM 108 OH TYR A 77 -15.387 9.990 -10.371 1.00 1.00 O ATOM 0 H TYR A 77 -12.950 4.922 -5.676 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.324 4.353 -7.302 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.494 5.076 -8.218 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -13.638 4.261 -9.266 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.963 7.451 -7.452 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.353 5.433 -10.414 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.752 9.652 -8.304 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.078 7.630 -11.319 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.990 9.837 -11.128 1.00 1.00 H new ATOM 118 N ARG A 78 -14.511 1.981 -7.759 1.00 1.00 N ATOM 119 CA ARG A 78 -14.166 0.571 -7.977 1.00 1.00 C ATOM 120 C ARG A 78 -14.627 0.126 -9.371 1.00 1.00 C ATOM 121 O ARG A 78 -15.821 0.101 -9.656 1.00 1.00 O ATOM 122 CB ARG A 78 -14.796 -0.293 -6.870 1.00 1.00 C ATOM 123 CG ARG A 78 -14.385 -1.772 -6.994 1.00 1.00 C ATOM 124 CD ARG A 78 -14.884 -2.614 -5.813 1.00 1.00 C ATOM 125 NE ARG A 78 -16.359 -2.736 -5.798 1.00 1.00 N ATOM 126 CZ ARG A 78 -17.099 -3.263 -4.838 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.577 -3.750 -3.747 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.395 -3.316 -4.959 1.00 1.00 N ATOM 0 H ARG A 78 -15.406 2.228 -8.180 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.084 0.446 -7.930 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.492 0.088 -5.895 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.882 -0.212 -6.920 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.782 -2.181 -7.923 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.299 -1.842 -7.054 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.439 -3.608 -5.864 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.549 -2.162 -4.879 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.856 -2.376 -6.613 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.566 -3.732 -3.613 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -17.180 -4.149 -3.027 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.844 -2.950 -5.798 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.960 -3.724 -4.215 1.00 1.00 H new ATOM 142 N ASP A 79 -13.678 -0.238 -10.226 1.00 1.00 N ATOM 143 CA ASP A 79 -13.911 -0.797 -11.560 1.00 1.00 C ATOM 144 C ASP A 79 -14.629 -2.166 -11.472 1.00 1.00 C ATOM 145 O ASP A 79 -14.045 -3.109 -10.926 1.00 1.00 O ATOM 146 CB ASP A 79 -12.558 -0.989 -12.250 1.00 1.00 C ATOM 147 CG ASP A 79 -12.731 -1.750 -13.572 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.534 -1.312 -14.431 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.116 -2.833 -13.707 1.00 1.00 O ATOM 0 H ASP A 79 -12.686 -0.150 -10.004 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.543 -0.111 -12.124 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.099 -0.019 -12.440 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.883 -1.538 -11.593 1.00 1.00 H new ATOM 154 N PRO A 80 -15.852 -2.339 -12.011 1.00 1.00 N ATOM 155 CA PRO A 80 -16.583 -3.604 -11.912 1.00 1.00 C ATOM 156 C PRO A 80 -15.982 -4.735 -12.770 1.00 1.00 C ATOM 157 O PRO A 80 -16.247 -5.910 -12.499 1.00 1.00 O ATOM 158 CB PRO A 80 -18.018 -3.272 -12.333 1.00 1.00 C ATOM 159 CG PRO A 80 -17.840 -2.104 -13.300 1.00 1.00 C ATOM 160 CD PRO A 80 -16.658 -1.344 -12.701 1.00 1.00 C ATOM 0 HA PRO A 80 -16.529 -3.996 -10.896 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.503 -4.122 -12.814 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.634 -2.995 -11.478 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.629 -2.446 -14.313 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.734 -1.483 -13.353 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.080 -0.845 -13.479 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.999 -0.572 -12.012 1.00 1.00 H new ATOM 168 N ALA A 81 -15.178 -4.413 -13.793 1.00 1.00 N ATOM 169 CA ALA A 81 -14.592 -5.401 -14.704 1.00 1.00 C ATOM 170 C ALA A 81 -13.408 -6.183 -14.092 1.00 1.00 C ATOM 171 O ALA A 81 -13.225 -7.361 -14.413 1.00 1.00 O ATOM 172 CB ALA A 81 -14.178 -4.675 -15.989 1.00 1.00 C ATOM 0 H ALA A 81 -14.915 -3.452 -14.011 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.345 -6.160 -14.916 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.738 -5.389 -16.685 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.055 -4.216 -16.446 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.446 -3.903 -15.751 1.00 1.00 H new ATOM 178 N THR A 82 -12.624 -5.558 -13.202 1.00 1.00 N ATOM 179 CA THR A 82 -11.374 -6.126 -12.644 1.00 1.00 C ATOM 180 C THR A 82 -11.228 -6.005 -11.120 1.00 1.00 C ATOM 181 O THR A 82 -10.391 -6.692 -10.531 1.00 1.00 O ATOM 182 CB THR A 82 -10.130 -5.507 -13.284 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.002 -4.139 -12.977 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.123 -5.704 -14.794 1.00 1.00 C ATOM 0 H THR A 82 -12.838 -4.629 -12.840 1.00 1.00 H new ATOM 0 HA THR A 82 -11.453 -7.186 -12.886 1.00 1.00 H new ATOM 0 HB THR A 82 -9.273 -6.030 -12.860 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.863 -3.691 -13.112 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.225 -5.252 -15.216 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.134 -6.770 -15.022 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.005 -5.231 -15.227 1.00 1.00 H new ATOM 192 N GLY A 83 -12.020 -5.146 -10.466 1.00 1.00 N ATOM 193 CA GLY A 83 -11.968 -4.903 -9.017 1.00 1.00 C ATOM 194 C GLY A 83 -10.951 -3.839 -8.572 1.00 1.00 C ATOM 195 O GLY A 83 -10.828 -3.591 -7.370 1.00 1.00 O ATOM 0 H GLY A 83 -12.731 -4.588 -10.939 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.959 -4.600 -8.679 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.733 -5.841 -8.515 1.00 1.00 H new ATOM 199 N LYS A 84 -10.230 -3.202 -9.507 1.00 1.00 N ATOM 200 CA LYS A 84 -9.313 -2.069 -9.253 1.00 1.00 C ATOM 201 C LYS A 84 -10.042 -0.879 -8.620 1.00 1.00 C ATOM 202 O LYS A 84 -11.217 -0.650 -8.901 1.00 1.00 O ATOM 203 CB LYS A 84 -8.629 -1.656 -10.565 1.00 1.00 C ATOM 204 CG LYS A 84 -7.598 -2.713 -10.981 1.00 1.00 C ATOM 205 CD LYS A 84 -6.931 -2.352 -12.315 1.00 1.00 C ATOM 206 CE LYS A 84 -5.945 -3.456 -12.721 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.272 -3.152 -14.016 1.00 1.00 N ATOM 0 H LYS A 84 -10.267 -3.465 -10.492 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.556 -2.395 -8.540 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.375 -1.536 -11.351 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.140 -0.690 -10.440 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.837 -2.806 -10.206 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.085 -3.684 -11.067 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.689 -2.227 -13.088 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.408 -1.400 -12.224 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.193 -3.576 -11.941 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.475 -4.405 -12.802 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.614 -3.922 -14.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.987 -3.062 -14.766 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.745 -2.260 -13.932 1.00 1.00 H new ATOM 221 N THR A 85 -9.346 -0.097 -7.797 1.00 1.00 N ATOM 222 CA THR A 85 -9.924 1.016 -7.015 1.00 1.00 C ATOM 223 C THR A 85 -9.110 2.311 -7.117 1.00 1.00 C ATOM 224 O THR A 85 -7.921 2.296 -7.446 1.00 1.00 O ATOM 225 CB THR A 85 -10.072 0.648 -5.523 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.846 0.159 -5.009 1.00 1.00 O ATOM 227 CG2 THR A 85 -11.145 -0.413 -5.280 1.00 1.00 C ATOM 0 H THR A 85 -8.344 -0.214 -7.646 1.00 1.00 H new ATOM 0 HA THR A 85 -10.906 1.190 -7.456 1.00 1.00 H new ATOM 0 HB THR A 85 -10.369 1.565 -5.014 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.956 -0.068 -4.062 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.205 -0.632 -4.214 1.00 1.00 H new ATOM 0 HG22 THR A 85 -12.109 -0.042 -5.629 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.887 -1.322 -5.823 1.00 1.00 H new ATOM 235 N TRP A 86 -9.764 3.444 -6.827 1.00 1.00 N ATOM 236 CA TRP A 86 -9.162 4.787 -6.821 1.00 1.00 C ATOM 237 C TRP A 86 -9.896 5.722 -5.841 1.00 1.00 C ATOM 238 O TRP A 86 -11.038 5.441 -5.467 1.00 1.00 O ATOM 239 CB TRP A 86 -9.152 5.319 -8.259 1.00 1.00 C ATOM 240 CG TRP A 86 -8.525 6.664 -8.464 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.227 6.978 -8.250 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.156 7.894 -8.928 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.023 8.314 -8.530 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.175 8.927 -8.968 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.467 8.238 -9.303 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.485 10.239 -9.359 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.794 9.549 -9.695 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.808 10.549 -9.716 1.00 1.00 C ATOM 0 H TRP A 86 -10.754 3.453 -6.583 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.134 4.739 -6.463 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.629 4.598 -8.887 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.181 5.363 -8.615 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.467 6.289 -7.912 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.127 8.790 -8.425 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.238 7.481 -9.290 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.718 10.999 -9.385 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.808 9.788 -9.981 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.067 11.556 -10.007 1.00 1.00 H new ATOM 259 N SER A 87 -9.285 6.849 -5.454 1.00 1.00 N ATOM 260 CA SER A 87 -9.765 7.706 -4.347 1.00 1.00 C ATOM 261 C SER A 87 -9.816 9.218 -4.635 1.00 1.00 C ATOM 262 O SER A 87 -9.926 10.016 -3.702 1.00 1.00 O ATOM 263 CB SER A 87 -8.909 7.443 -3.094 1.00 1.00 C ATOM 264 OG SER A 87 -8.697 6.053 -2.873 1.00 1.00 O ATOM 0 H SER A 87 -8.437 7.200 -5.899 1.00 1.00 H new ATOM 0 HA SER A 87 -10.806 7.421 -4.198 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.947 7.944 -3.201 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.399 7.878 -2.223 1.00 1.00 H new ATOM 0 HG SER A 87 -8.149 5.929 -2.070 1.00 1.00 H new ATOM 483 N PHE A 103 -18.715 3.221 -12.039 1.00 1.00 N ATOM 484 CA PHE A 103 -17.680 2.746 -11.100 1.00 1.00 C ATOM 485 C PHE A 103 -17.551 3.587 -9.815 1.00 1.00 C ATOM 486 O PHE A 103 -16.832 3.188 -8.899 1.00 1.00 O ATOM 487 CB PHE A 103 -16.319 2.578 -11.816 1.00 1.00 C ATOM 488 CG PHE A 103 -16.218 3.151 -13.221 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.276 4.543 -13.424 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.118 2.290 -14.329 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.275 5.060 -14.728 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.100 2.811 -15.632 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.189 4.197 -15.833 1.00 1.00 C ATOM 0 HA PHE A 103 -18.018 1.768 -10.758 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.550 3.045 -11.201 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.087 1.514 -11.864 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.321 5.212 -12.577 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.055 1.223 -14.176 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.341 6.127 -14.883 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.018 2.146 -16.479 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.191 4.599 -16.835 1.00 1.00 H new ATOM 503 N LEU A 104 -18.230 4.733 -9.708 1.00 1.00 N ATOM 504 CA LEU A 104 -18.355 5.497 -8.460 1.00 1.00 C ATOM 505 C LEU A 104 -18.933 4.622 -7.334 1.00 1.00 C ATOM 506 O LEU A 104 -19.982 3.994 -7.501 1.00 1.00 O ATOM 507 CB LEU A 104 -19.241 6.736 -8.688 1.00 1.00 C ATOM 508 CG LEU A 104 -18.470 8.039 -8.940 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.452 9.164 -9.256 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.606 8.471 -7.748 1.00 1.00 C ATOM 0 H LEU A 104 -18.715 5.163 -10.495 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.361 5.824 -8.155 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.895 6.546 -9.539 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.883 6.872 -7.817 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.803 7.845 -9.780 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.902 10.088 -9.434 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.027 8.906 -10.146 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.130 9.302 -8.414 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.088 9.398 -7.991 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.241 8.628 -6.876 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.874 7.694 -7.528 1.00 1.00 H new