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 -39:sc= 1.28 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 -13.087 5.923 -3.541 1.00 1.00 N ATOM 76 CA LYS A 76 -14.263 6.588 -4.146 1.00 1.00 C ATOM 77 C LYS A 76 -14.782 5.868 -5.398 1.00 1.00 C ATOM 78 O LYS A 76 -15.966 5.965 -5.707 1.00 1.00 O ATOM 79 CB LYS A 76 -13.959 8.065 -4.439 1.00 1.00 C ATOM 80 CG LYS A 76 -13.778 8.913 -3.167 1.00 1.00 C ATOM 81 CD LYS A 76 -13.509 10.399 -3.473 1.00 1.00 C ATOM 82 CE LYS A 76 -14.637 11.144 -4.211 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.840 11.364 -3.352 1.00 1.00 N ATOM 0 HA LYS A 76 -15.067 6.535 -3.412 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.054 8.130 -5.042 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.770 8.484 -5.035 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.673 8.830 -2.550 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.950 8.511 -2.583 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.312 10.915 -2.533 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.600 10.469 -4.071 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.264 12.107 -4.560 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.926 10.575 -5.095 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.568 11.869 -3.897 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -16.216 10.446 -3.039 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.574 11.931 -2.521 1.00 1.00 H new ATOM 97 N TYR A 77 -13.938 5.095 -6.081 1.00 1.00 N ATOM 98 CA TYR A 77 -14.254 4.438 -7.356 1.00 1.00 C ATOM 99 C TYR A 77 -13.684 3.015 -7.367 1.00 1.00 C ATOM 100 O TYR A 77 -12.606 2.782 -6.816 1.00 1.00 O ATOM 101 CB TYR A 77 -13.653 5.261 -8.512 1.00 1.00 C ATOM 102 CG TYR A 77 -13.913 6.759 -8.487 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.094 7.594 -7.702 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.929 7.326 -9.278 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.310 8.985 -7.671 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.122 8.725 -9.277 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.326 9.555 -8.461 1.00 1.00 C ATOM 108 OH TYR A 77 -14.527 10.904 -8.425 1.00 1.00 O ATOM 0 H TYR A 77 -12.990 4.901 -5.757 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.335 4.379 -7.479 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.575 5.102 -8.519 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.040 4.864 -9.450 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.293 7.163 -7.119 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.560 6.693 -9.884 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.697 9.614 -7.042 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.884 9.162 -9.905 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.263 11.141 -9.026 1.00 1.00 H new ATOM 118 N ARG A 78 -14.375 2.073 -8.017 1.00 1.00 N ATOM 119 CA ARG A 78 -13.939 0.679 -8.183 1.00 1.00 C ATOM 120 C ARG A 78 -14.386 0.121 -9.536 1.00 1.00 C ATOM 121 O ARG A 78 -15.580 0.045 -9.817 1.00 1.00 O ATOM 122 CB ARG A 78 -14.471 -0.166 -7.010 1.00 1.00 C ATOM 123 CG ARG A 78 -13.818 -1.556 -6.986 1.00 1.00 C ATOM 124 CD ARG A 78 -14.197 -2.343 -5.726 1.00 1.00 C ATOM 125 NE ARG A 78 -13.267 -3.473 -5.521 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.385 -4.473 -4.664 1.00 1.00 C ATOM 127 NH1 ARG A 78 -14.416 -4.600 -3.878 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.446 -5.373 -4.587 1.00 1.00 N ATOM 0 H ARG A 78 -15.277 2.262 -8.454 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.850 0.638 -8.172 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.273 0.348 -6.069 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.553 -0.271 -7.095 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.124 -2.116 -7.870 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.734 -1.449 -7.035 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.174 -1.684 -4.858 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.217 -2.716 -5.816 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.435 -3.483 -6.111 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.170 -3.913 -3.910 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -14.470 -5.386 -3.230 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.624 -5.305 -5.187 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.533 -6.146 -3.927 1.00 1.00 H new ATOM 142 N ASP A 79 -13.424 -0.287 -10.359 1.00 1.00 N ATOM 143 CA ASP A 79 -13.649 -0.925 -11.656 1.00 1.00 C ATOM 144 C ASP A 79 -14.351 -2.295 -11.500 1.00 1.00 C ATOM 145 O ASP A 79 -13.750 -3.203 -10.919 1.00 1.00 O ATOM 146 CB ASP A 79 -12.294 -1.125 -12.341 1.00 1.00 C ATOM 147 CG ASP A 79 -12.445 -1.967 -13.615 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.286 -1.619 -14.478 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.765 -3.012 -13.709 1.00 1.00 O ATOM 0 H ASP A 79 -12.434 -0.180 -10.136 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.296 -0.283 -12.254 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -11.861 -0.156 -12.590 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.604 -1.616 -11.655 1.00 1.00 H new ATOM 154 N PRO A 80 -15.575 -2.508 -12.023 1.00 1.00 N ATOM 155 CA PRO A 80 -16.279 -3.784 -11.890 1.00 1.00 C ATOM 156 C PRO A 80 -15.656 -4.926 -12.720 1.00 1.00 C ATOM 157 O PRO A 80 -15.901 -6.098 -12.423 1.00 1.00 O ATOM 158 CB PRO A 80 -17.725 -3.496 -12.322 1.00 1.00 C ATOM 159 CG PRO A 80 -17.572 -2.347 -13.316 1.00 1.00 C ATOM 160 CD PRO A 80 -16.404 -1.549 -12.736 1.00 1.00 C ATOM 0 HA PRO A 80 -16.215 -4.144 -10.863 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.188 -4.368 -12.783 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.350 -3.214 -11.474 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.355 -2.708 -14.321 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.479 -1.746 -13.382 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.838 -1.056 -13.527 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.761 -0.768 -12.065 1.00 1.00 H new ATOM 168 N ALA A 81 -14.856 -4.613 -13.747 1.00 1.00 N ATOM 169 CA ALA A 81 -14.251 -5.605 -14.639 1.00 1.00 C ATOM 170 C ALA A 81 -13.064 -6.363 -14.003 1.00 1.00 C ATOM 171 O ALA A 81 -12.858 -7.542 -14.314 1.00 1.00 O ATOM 172 CB ALA A 81 -13.838 -4.885 -15.930 1.00 1.00 C ATOM 0 H ALA A 81 -14.609 -3.652 -13.983 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.988 -6.379 -14.851 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.383 -5.600 -16.616 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.718 -4.443 -16.398 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.119 -4.100 -15.695 1.00 1.00 H new ATOM 178 N THR A 82 -12.306 -5.721 -13.103 1.00 1.00 N ATOM 179 CA THR A 82 -11.084 -6.278 -12.477 1.00 1.00 C ATOM 180 C THR A 82 -11.031 -6.150 -10.949 1.00 1.00 C ATOM 181 O THR A 82 -10.244 -6.845 -10.303 1.00 1.00 O ATOM 182 CB THR A 82 -9.810 -5.651 -13.051 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.714 -4.278 -12.752 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.715 -5.866 -14.561 1.00 1.00 C ATOM 0 H THR A 82 -12.525 -4.779 -12.778 1.00 1.00 H new ATOM 0 HA THR A 82 -11.135 -7.339 -12.720 1.00 1.00 H new ATOM 0 HB THR A 82 -8.972 -6.158 -12.572 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.600 -3.865 -12.822 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.800 -5.409 -14.937 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.702 -6.934 -14.776 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.576 -5.408 -15.049 1.00 1.00 H new ATOM 192 N GLY A 83 -11.851 -5.278 -10.349 1.00 1.00 N ATOM 193 CA GLY A 83 -11.904 -5.023 -8.902 1.00 1.00 C ATOM 194 C GLY A 83 -10.951 -3.927 -8.401 1.00 1.00 C ATOM 195 O GLY A 83 -10.966 -3.629 -7.205 1.00 1.00 O ATOM 0 H GLY A 83 -12.518 -4.712 -10.873 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.924 -4.747 -8.634 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.676 -5.950 -8.376 1.00 1.00 H new ATOM 199 N LYS A 84 -10.134 -3.327 -9.277 1.00 1.00 N ATOM 200 CA LYS A 84 -9.183 -2.239 -8.954 1.00 1.00 C ATOM 201 C LYS A 84 -9.892 -0.967 -8.467 1.00 1.00 C ATOM 202 O LYS A 84 -11.000 -0.667 -8.900 1.00 1.00 O ATOM 203 CB LYS A 84 -8.306 -1.953 -10.185 1.00 1.00 C ATOM 204 CG LYS A 84 -7.335 -3.118 -10.422 1.00 1.00 C ATOM 205 CD LYS A 84 -6.494 -2.907 -11.687 1.00 1.00 C ATOM 206 CE LYS A 84 -5.399 -1.847 -11.497 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.539 -1.722 -12.710 1.00 1.00 N ATOM 0 H LYS A 84 -10.111 -3.589 -10.263 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.554 -2.569 -8.127 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -8.935 -1.809 -11.064 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.748 -1.028 -10.037 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.676 -3.223 -9.560 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.897 -4.048 -10.509 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -6.034 -3.852 -11.975 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -7.147 -2.607 -12.507 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.859 -0.884 -11.275 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -4.782 -2.111 -10.638 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -3.811 -0.998 -12.546 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -4.081 -2.635 -12.907 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.125 -1.446 -13.524 1.00 1.00 H new ATOM 221 N THR A 85 -9.243 -0.204 -7.588 1.00 1.00 N ATOM 222 CA THR A 85 -9.827 0.954 -6.872 1.00 1.00 C ATOM 223 C THR A 85 -9.066 2.265 -7.106 1.00 1.00 C ATOM 224 O THR A 85 -7.892 2.270 -7.484 1.00 1.00 O ATOM 225 CB THR A 85 -9.890 0.693 -5.353 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.638 0.238 -4.873 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.946 -0.348 -4.986 1.00 1.00 C ATOM 0 H THR A 85 -8.268 -0.371 -7.340 1.00 1.00 H new ATOM 0 HA THR A 85 -10.830 1.067 -7.284 1.00 1.00 H new ATOM 0 HB THR A 85 -10.157 1.643 -4.891 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.696 0.079 -3.908 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.951 -0.496 -3.906 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.927 -0.000 -5.309 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.714 -1.291 -5.481 1.00 1.00 H new ATOM 235 N TRP A 86 -9.748 3.392 -6.857 1.00 1.00 N ATOM 236 CA TRP A 86 -9.194 4.754 -6.903 1.00 1.00 C ATOM 237 C TRP A 86 -9.942 5.681 -5.921 1.00 1.00 C ATOM 238 O TRP A 86 -11.042 5.357 -5.467 1.00 1.00 O ATOM 239 CB TRP A 86 -9.237 5.243 -8.360 1.00 1.00 C ATOM 240 CG TRP A 86 -8.729 6.629 -8.610 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.490 7.087 -8.320 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.437 7.760 -9.202 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.404 8.427 -8.644 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.581 8.901 -9.175 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.728 7.936 -9.741 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -9.007 10.169 -9.595 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.174 9.209 -10.141 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.329 10.326 -10.044 1.00 1.00 C ATOM 0 H TRP A 86 -10.737 3.380 -6.609 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.154 4.763 -6.575 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.657 4.551 -8.970 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.268 5.189 -8.709 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.690 6.496 -7.899 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.569 8.996 -8.506 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.382 7.083 -9.848 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.331 11.011 -9.574 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.176 9.328 -10.526 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.695 11.305 -10.314 1.00 1.00 H new ATOM 259 N SER A 87 -9.380 6.848 -5.595 1.00 1.00 N ATOM 260 CA SER A 87 -9.848 7.730 -4.502 1.00 1.00 C ATOM 261 C SER A 87 -9.929 9.228 -4.834 1.00 1.00 C ATOM 262 O SER A 87 -9.927 10.061 -3.925 1.00 1.00 O ATOM 263 CB SER A 87 -8.934 7.491 -3.289 1.00 1.00 C ATOM 264 OG SER A 87 -7.604 7.872 -3.610 1.00 1.00 O ATOM 0 H SER A 87 -8.569 7.221 -6.089 1.00 1.00 H new ATOM 0 HA SER A 87 -10.885 7.460 -4.302 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.291 8.065 -2.434 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.962 6.440 -3.002 1.00 1.00 H new ATOM 0 HG SER A 87 -7.024 7.720 -2.835 1.00 1.00 H new ATOM 483 N PHE A 103 -18.806 3.172 -12.141 1.00 1.00 N ATOM 484 CA PHE A 103 -17.769 2.611 -11.248 1.00 1.00 C ATOM 485 C PHE A 103 -17.584 3.401 -9.936 1.00 1.00 C ATOM 486 O PHE A 103 -16.837 2.978 -9.055 1.00 1.00 O ATOM 487 CB PHE A 103 -16.433 2.410 -12.007 1.00 1.00 C ATOM 488 CG PHE A 103 -16.386 2.954 -13.419 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.414 4.344 -13.627 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.410 2.079 -14.522 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.504 4.853 -14.933 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.466 2.594 -15.830 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.520 3.982 -16.034 1.00 1.00 C ATOM 0 HA PHE A 103 -18.130 1.631 -10.935 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.636 2.880 -11.431 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.215 1.343 -12.042 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.366 5.019 -12.785 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.385 1.011 -14.364 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.561 5.920 -15.091 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.467 1.923 -16.676 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.574 4.379 -17.037 1.00 1.00 H new ATOM 503 N LEU A 104 -18.253 4.547 -9.769 1.00 1.00 N ATOM 504 CA LEU A 104 -18.351 5.277 -8.501 1.00 1.00 C ATOM 505 C LEU A 104 -18.909 4.351 -7.406 1.00 1.00 C ATOM 506 O LEU A 104 -19.925 3.686 -7.619 1.00 1.00 O ATOM 507 CB LEU A 104 -19.266 6.504 -8.700 1.00 1.00 C ATOM 508 CG LEU A 104 -18.510 7.834 -8.839 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.471 8.939 -9.275 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.860 8.272 -7.526 1.00 1.00 C ATOM 0 H LEU A 104 -18.754 5.004 -10.531 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.363 5.616 -8.188 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.874 6.349 -9.591 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.951 6.574 -7.855 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.730 7.673 -9.583 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.926 9.878 -9.371 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.915 8.677 -10.236 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.259 9.051 -8.530 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.338 9.217 -7.676 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.629 8.399 -6.764 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.149 7.512 -7.201 1.00 1.00 H new