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 -32:sc= 1.33 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 -13.094 5.866 -3.733 1.00 1.00 N ATOM 76 CA LYS A 76 -14.323 6.483 -4.268 1.00 1.00 C ATOM 77 C LYS A 76 -14.926 5.686 -5.434 1.00 1.00 C ATOM 78 O LYS A 76 -16.143 5.638 -5.576 1.00 1.00 O ATOM 79 CB LYS A 76 -14.037 7.957 -4.610 1.00 1.00 C ATOM 80 CG LYS A 76 -15.286 8.729 -5.065 1.00 1.00 C ATOM 81 CD LYS A 76 -15.001 10.238 -5.170 1.00 1.00 C ATOM 82 CE LYS A 76 -16.191 10.953 -5.828 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.008 12.434 -5.855 1.00 1.00 N ATOM 0 HA LYS A 76 -15.098 6.458 -3.502 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.612 8.450 -3.735 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.284 8.001 -5.397 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.618 8.351 -6.032 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.099 8.558 -4.360 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.821 10.652 -4.178 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.097 10.406 -5.755 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -16.317 10.585 -6.846 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -17.105 10.710 -5.286 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.833 12.878 -6.307 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.913 12.790 -4.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.150 12.668 -6.395 1.00 1.00 H new ATOM 97 N TYR A 77 -14.096 4.978 -6.204 1.00 1.00 N ATOM 98 CA TYR A 77 -14.495 4.197 -7.383 1.00 1.00 C ATOM 99 C TYR A 77 -13.818 2.820 -7.365 1.00 1.00 C ATOM 100 O TYR A 77 -12.680 2.703 -6.902 1.00 1.00 O ATOM 101 CB TYR A 77 -14.080 4.949 -8.657 1.00 1.00 C ATOM 102 CG TYR A 77 -14.532 6.394 -8.780 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.769 7.412 -8.178 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.644 6.739 -9.572 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.123 8.762 -8.351 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.991 8.092 -9.762 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.232 9.109 -9.147 1.00 1.00 C ATOM 108 OH TYR A 77 -15.561 10.423 -9.304 1.00 1.00 O ATOM 0 H TYR A 77 -13.094 4.929 -6.020 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.576 4.061 -7.366 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.992 4.927 -8.725 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.464 4.399 -9.516 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.907 7.155 -7.580 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.234 5.963 -10.036 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.542 9.536 -7.871 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.839 8.350 -10.379 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.349 10.496 -9.882 1.00 1.00 H new ATOM 118 N ARG A 78 -14.482 1.789 -7.906 1.00 1.00 N ATOM 119 CA ARG A 78 -13.930 0.433 -8.044 1.00 1.00 C ATOM 120 C ARG A 78 -14.426 -0.258 -9.319 1.00 1.00 C ATOM 121 O ARG A 78 -15.616 -0.524 -9.468 1.00 1.00 O ATOM 122 CB ARG A 78 -14.256 -0.403 -6.791 1.00 1.00 C ATOM 123 CG ARG A 78 -13.451 -1.714 -6.781 1.00 1.00 C ATOM 124 CD ARG A 78 -13.558 -2.455 -5.444 1.00 1.00 C ATOM 125 NE ARG A 78 -12.474 -3.452 -5.317 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.367 -4.422 -4.429 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.276 -4.647 -3.522 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.318 -5.190 -4.434 1.00 1.00 N ATOM 0 H ARG A 78 -15.433 1.875 -8.266 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.847 0.518 -8.133 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.029 0.174 -5.895 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.323 -0.626 -6.765 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.807 -2.362 -7.582 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.404 -1.496 -6.990 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.503 -1.742 -4.621 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.526 -2.951 -5.372 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.718 -3.382 -5.998 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.110 -4.062 -3.480 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.153 -5.408 -2.854 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.581 -5.042 -5.123 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.232 -5.941 -3.749 1.00 1.00 H new ATOM 142 N ASP A 79 -13.497 -0.572 -10.219 1.00 1.00 N ATOM 143 CA ASP A 79 -13.747 -1.255 -11.492 1.00 1.00 C ATOM 144 C ASP A 79 -14.328 -2.675 -11.282 1.00 1.00 C ATOM 145 O ASP A 79 -13.641 -3.523 -10.700 1.00 1.00 O ATOM 146 CB ASP A 79 -12.420 -1.364 -12.253 1.00 1.00 C ATOM 147 CG ASP A 79 -12.596 -2.204 -13.525 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.413 -1.830 -14.399 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.952 -3.276 -13.611 1.00 1.00 O ATOM 0 H ASP A 79 -12.511 -0.351 -10.079 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.479 -0.676 -12.055 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.061 -0.368 -12.515 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.663 -1.817 -11.613 1.00 1.00 H new ATOM 154 N PRO A 80 -15.549 -2.989 -11.759 1.00 1.00 N ATOM 155 CA PRO A 80 -16.169 -4.299 -11.542 1.00 1.00 C ATOM 156 C PRO A 80 -15.514 -5.441 -12.340 1.00 1.00 C ATOM 157 O PRO A 80 -15.667 -6.609 -11.972 1.00 1.00 O ATOM 158 CB PRO A 80 -17.643 -4.117 -11.923 1.00 1.00 C ATOM 159 CG PRO A 80 -17.608 -2.988 -12.951 1.00 1.00 C ATOM 160 CD PRO A 80 -16.473 -2.100 -12.448 1.00 1.00 C ATOM 0 HA PRO A 80 -16.041 -4.606 -10.504 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.065 -5.030 -12.344 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.252 -3.854 -11.058 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.412 -3.363 -13.956 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.555 -2.449 -12.991 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.980 -1.589 -13.275 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.849 -1.329 -11.775 1.00 1.00 H new ATOM 168 N ALA A 81 -14.782 -5.136 -13.422 1.00 1.00 N ATOM 169 CA ALA A 81 -14.154 -6.138 -14.287 1.00 1.00 C ATOM 170 C ALA A 81 -12.865 -6.752 -13.694 1.00 1.00 C ATOM 171 O ALA A 81 -12.575 -7.926 -13.946 1.00 1.00 O ATOM 172 CB ALA A 81 -13.883 -5.483 -15.647 1.00 1.00 C ATOM 0 H ALA A 81 -14.609 -4.176 -13.721 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.840 -6.979 -14.390 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.415 -6.208 -16.313 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.824 -5.145 -16.082 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.218 -4.630 -15.514 1.00 1.00 H new ATOM 178 N THR A 82 -12.106 -5.985 -12.899 1.00 1.00 N ATOM 179 CA THR A 82 -10.775 -6.369 -12.374 1.00 1.00 C ATOM 180 C THR A 82 -10.570 -6.127 -10.872 1.00 1.00 C ATOM 181 O THR A 82 -9.646 -6.691 -10.283 1.00 1.00 O ATOM 182 CB THR A 82 -9.640 -5.667 -13.125 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.656 -4.274 -12.919 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.685 -5.975 -14.617 1.00 1.00 C ATOM 0 H THR A 82 -12.401 -5.058 -12.592 1.00 1.00 H new ATOM 0 HA THR A 82 -10.746 -7.446 -12.538 1.00 1.00 H new ATOM 0 HB THR A 82 -8.708 -6.059 -12.717 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.581 -3.970 -12.810 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.866 -5.461 -15.120 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.587 -7.050 -14.770 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.635 -5.635 -15.030 1.00 1.00 H new ATOM 192 N GLY A 83 -11.413 -5.304 -10.235 1.00 1.00 N ATOM 193 CA GLY A 83 -11.343 -4.976 -8.805 1.00 1.00 C ATOM 194 C GLY A 83 -10.452 -3.773 -8.454 1.00 1.00 C ATOM 195 O GLY A 83 -10.360 -3.428 -7.273 1.00 1.00 O ATOM 0 H GLY A 83 -12.183 -4.835 -10.713 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.352 -4.778 -8.444 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.977 -5.849 -8.265 1.00 1.00 H new ATOM 199 N LYS A 84 -9.806 -3.134 -9.442 1.00 1.00 N ATOM 200 CA LYS A 84 -8.972 -1.919 -9.287 1.00 1.00 C ATOM 201 C LYS A 84 -9.763 -0.740 -8.705 1.00 1.00 C ATOM 202 O LYS A 84 -10.957 -0.608 -8.959 1.00 1.00 O ATOM 203 CB LYS A 84 -8.364 -1.539 -10.649 1.00 1.00 C ATOM 204 CG LYS A 84 -7.289 -2.553 -11.058 1.00 1.00 C ATOM 205 CD LYS A 84 -6.695 -2.218 -12.436 1.00 1.00 C ATOM 206 CE LYS A 84 -5.725 -3.299 -12.942 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.455 -3.350 -12.163 1.00 1.00 N ATOM 0 H LYS A 84 -9.848 -3.457 -10.409 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.177 -2.146 -8.577 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.147 -1.504 -11.407 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.929 -0.541 -10.594 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.495 -2.565 -10.311 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.721 -3.554 -11.080 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.504 -2.096 -13.156 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.172 -1.264 -12.379 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -6.215 -4.271 -12.892 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.495 -3.111 -13.991 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -3.841 -4.096 -12.548 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -3.969 -2.433 -12.230 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.667 -3.557 -11.166 1.00 1.00 H new ATOM 221 N THR A 85 -9.096 0.139 -7.958 1.00 1.00 N ATOM 222 CA THR A 85 -9.718 1.262 -7.219 1.00 1.00 C ATOM 223 C THR A 85 -9.089 2.625 -7.534 1.00 1.00 C ATOM 224 O THR A 85 -7.937 2.717 -7.967 1.00 1.00 O ATOM 225 CB THR A 85 -9.639 1.046 -5.694 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.318 0.718 -5.306 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.568 -0.065 -5.211 1.00 1.00 C ATOM 0 H THR A 85 -8.084 0.098 -7.840 1.00 1.00 H new ATOM 0 HA THR A 85 -10.755 1.273 -7.554 1.00 1.00 H new ATOM 0 HB THR A 85 -9.952 1.985 -5.238 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.285 0.586 -4.335 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.473 -0.175 -4.131 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.598 0.188 -5.460 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.297 -1.003 -5.696 1.00 1.00 H new ATOM 235 N TRP A 86 -9.856 3.696 -7.290 1.00 1.00 N ATOM 236 CA TRP A 86 -9.395 5.093 -7.317 1.00 1.00 C ATOM 237 C TRP A 86 -10.145 5.924 -6.259 1.00 1.00 C ATOM 238 O TRP A 86 -11.225 5.527 -5.818 1.00 1.00 O ATOM 239 CB TRP A 86 -9.530 5.654 -8.743 1.00 1.00 C ATOM 240 CG TRP A 86 -9.018 7.052 -8.927 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.759 7.480 -8.670 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.753 8.239 -9.351 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.687 8.847 -8.855 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.892 9.369 -9.270 1.00 1.00 C ATOM 245 CE3 TRP A 86 -11.081 8.476 -9.750 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -9.334 10.674 -9.536 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.539 9.774 -10.033 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.678 10.874 -9.897 1.00 1.00 C ATOM 0 H TRP A 86 -10.846 3.613 -7.061 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.339 5.147 -7.053 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.997 4.995 -9.428 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.581 5.628 -9.029 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.937 6.849 -8.367 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.845 9.402 -8.703 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.763 7.643 -9.841 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.654 11.510 -9.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.558 9.926 -10.357 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -11.048 11.874 -10.070 1.00 1.00 H new ATOM 259 N SER A 87 -9.620 7.095 -5.876 1.00 1.00 N ATOM 260 CA SER A 87 -10.099 7.862 -4.703 1.00 1.00 C ATOM 261 C SER A 87 -10.445 9.341 -4.944 1.00 1.00 C ATOM 262 O SER A 87 -10.590 10.099 -3.986 1.00 1.00 O ATOM 263 CB SER A 87 -9.062 7.745 -3.571 1.00 1.00 C ATOM 264 OG SER A 87 -8.603 6.410 -3.413 1.00 1.00 O ATOM 0 H SER A 87 -8.848 7.545 -6.368 1.00 1.00 H new ATOM 0 HA SER A 87 -11.054 7.407 -4.439 1.00 1.00 H new ATOM 0 HB2 SER A 87 -8.216 8.398 -3.784 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.503 8.091 -2.636 1.00 1.00 H new ATOM 0 HG SER A 87 -7.945 6.374 -2.687 1.00 1.00 H new ATOM 483 N PHE A 103 -19.241 2.870 -11.855 1.00 1.00 N ATOM 484 CA PHE A 103 -18.372 2.112 -10.938 1.00 1.00 C ATOM 485 C PHE A 103 -18.025 2.887 -9.644 1.00 1.00 C ATOM 486 O PHE A 103 -17.034 2.590 -8.972 1.00 1.00 O ATOM 487 CB PHE A 103 -17.147 1.623 -11.742 1.00 1.00 C ATOM 488 CG PHE A 103 -16.562 2.661 -12.677 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.102 3.879 -12.154 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.574 2.458 -14.069 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.702 4.909 -13.012 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.151 3.483 -14.933 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.731 4.716 -14.404 1.00 1.00 C ATOM 0 HA PHE A 103 -18.905 1.241 -10.556 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.373 1.302 -11.044 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.435 0.747 -12.324 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.057 4.022 -11.084 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.908 1.514 -14.474 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.371 5.853 -12.605 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.149 3.324 -16.001 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.431 5.514 -15.067 1.00 1.00 H new ATOM 503 N LEU A 104 -18.815 3.908 -9.286 1.00 1.00 N ATOM 504 CA LEU A 104 -18.734 4.580 -7.977 1.00 1.00 C ATOM 505 C LEU A 104 -19.023 3.584 -6.839 1.00 1.00 C ATOM 506 O LEU A 104 -19.923 2.745 -6.945 1.00 1.00 O ATOM 507 CB LEU A 104 -19.739 5.744 -7.916 1.00 1.00 C ATOM 508 CG LEU A 104 -19.165 7.102 -8.353 1.00 1.00 C ATOM 509 CD1 LEU A 104 -20.301 8.117 -8.495 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.175 7.666 -7.326 1.00 1.00 C ATOM 0 H LEU A 104 -19.533 4.295 -9.898 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.724 4.971 -7.854 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.593 5.504 -8.549 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.113 5.832 -6.896 1.00 1.00 H new ATOM 0 HG LEU A 104 -18.648 6.939 -9.299 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.893 9.079 -8.805 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -21.011 7.766 -9.244 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.810 8.230 -7.538 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.795 8.626 -7.676 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.681 7.803 -6.370 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.345 6.971 -7.201 1.00 1.00 H new