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 -60:sc= 1.29 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 -13.278 5.789 -3.783 1.00 1.00 N ATOM 76 CA LYS A 76 -14.455 6.452 -4.385 1.00 1.00 C ATOM 77 C LYS A 76 -14.982 5.702 -5.617 1.00 1.00 C ATOM 78 O LYS A 76 -16.167 5.782 -5.915 1.00 1.00 O ATOM 79 CB LYS A 76 -14.125 7.935 -4.646 1.00 1.00 C ATOM 80 CG LYS A 76 -15.361 8.780 -5.006 1.00 1.00 C ATOM 81 CD LYS A 76 -15.043 10.283 -5.122 1.00 1.00 C ATOM 82 CE LYS A 76 -14.614 10.975 -3.811 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.727 11.099 -2.824 1.00 1.00 N ATOM 0 HA LYS A 76 -15.286 6.420 -3.681 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.651 8.356 -3.759 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.399 8.001 -5.457 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.774 8.427 -5.951 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.129 8.633 -4.247 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.249 10.413 -5.857 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -15.924 10.794 -5.511 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -13.797 10.411 -3.360 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.227 11.968 -4.041 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.379 11.571 -1.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -16.498 11.660 -3.239 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.081 10.152 -2.579 1.00 1.00 H new ATOM 97 N TYR A 77 -14.149 4.897 -6.278 1.00 1.00 N ATOM 98 CA TYR A 77 -14.514 4.101 -7.460 1.00 1.00 C ATOM 99 C TYR A 77 -13.855 2.719 -7.394 1.00 1.00 C ATOM 100 O TYR A 77 -12.730 2.605 -6.901 1.00 1.00 O ATOM 101 CB TYR A 77 -14.046 4.825 -8.733 1.00 1.00 C ATOM 102 CG TYR A 77 -14.544 6.248 -8.913 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.885 7.310 -8.263 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.615 6.527 -9.781 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.301 8.640 -8.468 1.00 1.00 C ATOM 106 CE2 TYR A 77 -16.020 7.856 -10.000 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.373 8.919 -9.342 1.00 1.00 C ATOM 108 OH TYR A 77 -15.782 10.198 -9.562 1.00 1.00 O ATOM 0 H TYR A 77 -13.175 4.774 -6.002 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.597 3.979 -7.480 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.956 4.840 -8.738 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.361 4.239 -9.596 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -13.055 7.103 -7.603 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.128 5.718 -10.281 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.799 9.447 -7.956 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.834 8.063 -10.679 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.531 10.198 -10.193 1.00 1.00 H new ATOM 118 N ARG A 78 -14.524 1.687 -7.926 1.00 1.00 N ATOM 119 CA ARG A 78 -14.011 0.304 -7.995 1.00 1.00 C ATOM 120 C ARG A 78 -14.463 -0.390 -9.284 1.00 1.00 C ATOM 121 O ARG A 78 -15.638 -0.714 -9.433 1.00 1.00 O ATOM 122 CB ARG A 78 -14.459 -0.485 -6.750 1.00 1.00 C ATOM 123 CG ARG A 78 -13.899 -1.921 -6.732 1.00 1.00 C ATOM 124 CD ARG A 78 -14.223 -2.654 -5.424 1.00 1.00 C ATOM 125 NE ARG A 78 -15.672 -2.911 -5.276 1.00 1.00 N ATOM 126 CZ ARG A 78 -16.291 -3.367 -4.198 1.00 1.00 C ATOM 127 NH1 ARG A 78 -15.649 -3.659 -3.102 1.00 1.00 N ATOM 128 NH2 ARG A 78 -17.580 -3.544 -4.200 1.00 1.00 N ATOM 0 H ARG A 78 -15.455 1.788 -8.329 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.922 0.337 -8.011 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.132 0.041 -5.853 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.548 -0.522 -6.719 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.312 -2.480 -7.572 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.818 -1.889 -6.870 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.682 -3.600 -5.395 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -13.872 -2.061 -4.580 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.256 -2.717 -6.090 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.637 -3.538 -3.056 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -16.158 -4.008 -2.290 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.123 -3.331 -5.037 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.048 -3.896 -3.365 1.00 1.00 H new ATOM 142 N ASP A 79 -13.525 -0.638 -10.191 1.00 1.00 N ATOM 143 CA ASP A 79 -13.734 -1.332 -11.465 1.00 1.00 C ATOM 144 C ASP A 79 -14.266 -2.768 -11.254 1.00 1.00 C ATOM 145 O ASP A 79 -13.541 -3.598 -10.695 1.00 1.00 O ATOM 146 CB ASP A 79 -12.401 -1.394 -12.215 1.00 1.00 C ATOM 147 CG ASP A 79 -12.545 -2.212 -13.506 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.395 -1.863 -14.359 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.845 -3.243 -13.625 1.00 1.00 O ATOM 0 H ASP A 79 -12.556 -0.350 -10.057 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.479 -0.780 -12.039 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.064 -0.385 -12.453 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.639 -1.842 -11.577 1.00 1.00 H new ATOM 154 N PRO A 80 -15.491 -3.112 -11.699 1.00 1.00 N ATOM 155 CA PRO A 80 -16.062 -4.443 -11.477 1.00 1.00 C ATOM 156 C PRO A 80 -15.393 -5.551 -12.314 1.00 1.00 C ATOM 157 O PRO A 80 -15.516 -6.730 -11.975 1.00 1.00 O ATOM 158 CB PRO A 80 -17.553 -4.301 -11.810 1.00 1.00 C ATOM 159 CG PRO A 80 -17.579 -3.172 -12.840 1.00 1.00 C ATOM 160 CD PRO A 80 -16.456 -2.252 -12.362 1.00 1.00 C ATOM 0 HA PRO A 80 -15.895 -4.761 -10.448 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -17.964 -5.225 -12.216 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.140 -4.052 -10.926 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.398 -3.541 -13.849 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.542 -2.661 -12.856 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.999 -1.726 -13.200 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.837 -1.493 -11.679 1.00 1.00 H new ATOM 168 N ALA A 81 -14.685 -5.198 -13.397 1.00 1.00 N ATOM 169 CA ALA A 81 -14.038 -6.155 -14.299 1.00 1.00 C ATOM 170 C ALA A 81 -12.720 -6.743 -13.741 1.00 1.00 C ATOM 171 O ALA A 81 -12.415 -7.912 -13.995 1.00 1.00 O ATOM 172 CB ALA A 81 -13.817 -5.450 -15.642 1.00 1.00 C ATOM 0 H ALA A 81 -14.545 -4.226 -13.672 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.692 -7.019 -14.417 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.336 -6.137 -16.338 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.777 -5.134 -16.049 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.181 -4.577 -15.495 1.00 1.00 H new ATOM 178 N THR A 82 -11.951 -5.960 -12.968 1.00 1.00 N ATOM 179 CA THR A 82 -10.595 -6.318 -12.489 1.00 1.00 C ATOM 180 C THR A 82 -10.322 -6.026 -11.004 1.00 1.00 C ATOM 181 O THR A 82 -9.339 -6.529 -10.454 1.00 1.00 O ATOM 182 CB THR A 82 -9.496 -5.643 -13.312 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.496 -4.243 -13.158 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.600 -6.002 -14.789 1.00 1.00 C ATOM 0 H THR A 82 -12.255 -5.040 -12.649 1.00 1.00 H new ATOM 0 HA THR A 82 -10.571 -7.400 -12.619 1.00 1.00 H new ATOM 0 HB THR A 82 -8.551 -6.024 -12.925 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.360 -3.882 -13.448 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.803 -5.504 -15.341 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.505 -7.081 -14.909 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.566 -5.678 -15.175 1.00 1.00 H new ATOM 192 N GLY A 83 -11.168 -5.234 -10.333 1.00 1.00 N ATOM 193 CA GLY A 83 -11.033 -4.889 -8.908 1.00 1.00 C ATOM 194 C GLY A 83 -10.173 -3.648 -8.612 1.00 1.00 C ATOM 195 O GLY A 83 -9.976 -3.319 -7.440 1.00 1.00 O ATOM 0 H GLY A 83 -11.983 -4.805 -10.772 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.028 -4.728 -8.494 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.603 -5.742 -8.383 1.00 1.00 H new ATOM 199 N LYS A 84 -9.659 -2.958 -9.642 1.00 1.00 N ATOM 200 CA LYS A 84 -8.902 -1.691 -9.533 1.00 1.00 C ATOM 201 C LYS A 84 -9.730 -0.580 -8.873 1.00 1.00 C ATOM 202 O LYS A 84 -10.949 -0.538 -9.029 1.00 1.00 O ATOM 203 CB LYS A 84 -8.421 -1.257 -10.927 1.00 1.00 C ATOM 204 CG LYS A 84 -7.319 -2.205 -11.424 1.00 1.00 C ATOM 205 CD LYS A 84 -6.861 -1.843 -12.844 1.00 1.00 C ATOM 206 CE LYS A 84 -5.827 -2.869 -13.327 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.345 -2.564 -14.704 1.00 1.00 N ATOM 0 H LYS A 84 -9.759 -3.273 -10.607 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.040 -1.866 -8.890 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.257 -1.261 -11.626 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.043 -0.236 -10.888 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.468 -2.162 -10.744 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.687 -3.231 -11.410 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.716 -1.827 -13.520 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.428 -0.843 -12.854 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -4.981 -2.883 -12.640 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.268 -3.866 -13.309 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.648 -3.279 -14.994 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.149 -2.576 -15.364 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.901 -1.624 -14.716 1.00 1.00 H new ATOM 221 N THR A 85 -9.071 0.340 -8.166 1.00 1.00 N ATOM 222 CA THR A 85 -9.726 1.413 -7.385 1.00 1.00 C ATOM 223 C THR A 85 -9.076 2.793 -7.554 1.00 1.00 C ATOM 224 O THR A 85 -7.913 2.907 -7.949 1.00 1.00 O ATOM 225 CB THR A 85 -9.762 1.081 -5.878 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.465 0.760 -5.407 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.688 -0.088 -5.549 1.00 1.00 C ATOM 0 H THR A 85 -8.053 0.369 -8.113 1.00 1.00 H new ATOM 0 HA THR A 85 -10.736 1.462 -7.791 1.00 1.00 H new ATOM 0 HB THR A 85 -10.144 1.975 -5.385 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.506 0.554 -4.450 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.671 -0.274 -4.475 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.704 0.154 -5.860 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.350 -0.980 -6.077 1.00 1.00 H new ATOM 235 N TRP A 86 -9.837 3.847 -7.230 1.00 1.00 N ATOM 236 CA TRP A 86 -9.375 5.246 -7.149 1.00 1.00 C ATOM 237 C TRP A 86 -10.211 6.021 -6.117 1.00 1.00 C ATOM 238 O TRP A 86 -11.291 5.561 -5.740 1.00 1.00 O ATOM 239 CB TRP A 86 -9.459 5.883 -8.545 1.00 1.00 C ATOM 240 CG TRP A 86 -8.838 7.242 -8.679 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.519 7.516 -8.558 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.483 8.531 -8.918 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.313 8.875 -8.684 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.487 9.550 -8.911 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.815 8.946 -9.105 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.802 10.909 -9.062 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.150 10.303 -9.248 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.148 11.283 -9.221 1.00 1.00 C ATOM 0 H TRP A 86 -10.828 3.749 -7.008 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.338 5.280 -6.816 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.980 5.213 -9.259 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.509 5.954 -8.829 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.744 6.783 -8.389 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.399 9.324 -8.617 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.598 8.203 -9.139 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.022 11.656 -9.056 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.182 10.592 -9.379 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.410 12.326 -9.322 1.00 1.00 H new ATOM 259 N SER A 87 -9.764 7.200 -5.669 1.00 1.00 N ATOM 260 CA SER A 87 -10.363 7.910 -4.515 1.00 1.00 C ATOM 261 C SER A 87 -10.604 9.422 -4.648 1.00 1.00 C ATOM 262 O SER A 87 -11.282 9.984 -3.788 1.00 1.00 O ATOM 263 CB SER A 87 -9.454 7.675 -3.301 1.00 1.00 C ATOM 264 OG SER A 87 -8.165 8.219 -3.558 1.00 1.00 O ATOM 0 H SER A 87 -8.978 7.695 -6.091 1.00 1.00 H new ATOM 0 HA SER A 87 -11.365 7.491 -4.426 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.886 8.140 -2.415 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.375 6.608 -3.094 1.00 1.00 H new ATOM 0 HG SER A 87 -7.586 8.070 -2.781 1.00 1.00 H new ATOM 483 N PHE A 103 -19.251 2.869 -11.887 1.00 1.00 N ATOM 484 CA PHE A 103 -18.511 2.097 -10.877 1.00 1.00 C ATOM 485 C PHE A 103 -18.095 2.955 -9.656 1.00 1.00 C ATOM 486 O PHE A 103 -17.173 2.606 -8.913 1.00 1.00 O ATOM 487 CB PHE A 103 -17.337 1.385 -11.591 1.00 1.00 C ATOM 488 CG PHE A 103 -16.691 2.193 -12.697 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.157 3.457 -12.402 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.738 1.744 -14.032 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.719 4.294 -13.437 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.278 2.575 -15.069 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.792 3.858 -14.771 1.00 1.00 C ATOM 0 HA PHE A 103 -19.155 1.337 -10.435 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.577 1.133 -10.851 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.699 0.445 -12.009 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.084 3.785 -11.376 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.127 0.762 -14.259 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.326 5.274 -13.210 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.299 2.227 -16.091 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.473 4.512 -15.569 1.00 1.00 H new ATOM 503 N LEU A 104 -18.753 4.102 -9.451 1.00 1.00 N ATOM 504 CA LEU A 104 -18.600 4.960 -8.270 1.00 1.00 C ATOM 505 C LEU A 104 -19.236 4.281 -7.039 1.00 1.00 C ATOM 506 O LEU A 104 -20.408 3.904 -7.063 1.00 1.00 O ATOM 507 CB LEU A 104 -19.223 6.336 -8.584 1.00 1.00 C ATOM 508 CG LEU A 104 -18.608 7.524 -7.818 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.103 8.835 -8.437 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.952 7.572 -6.330 1.00 1.00 C ATOM 0 H LEU A 104 -19.427 4.470 -10.122 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.548 5.112 -8.029 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.127 6.525 -9.653 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.289 6.294 -8.362 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.529 7.391 -7.901 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.670 9.678 -7.898 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.801 8.880 -9.483 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.190 8.881 -8.370 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.476 8.440 -5.874 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -20.033 7.645 -6.209 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.593 6.665 -5.844 1.00 1.00 H new