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 -80:sc= 1.23 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 -13.039 6.042 -3.700 1.00 1.00 N ATOM 76 CA LYS A 76 -14.202 6.686 -4.344 1.00 1.00 C ATOM 77 C LYS A 76 -14.797 5.844 -5.478 1.00 1.00 C ATOM 78 O LYS A 76 -16.013 5.829 -5.645 1.00 1.00 O ATOM 79 CB LYS A 76 -13.836 8.090 -4.846 1.00 1.00 C ATOM 80 CG LYS A 76 -13.521 9.102 -3.732 1.00 1.00 C ATOM 81 CD LYS A 76 -13.304 10.492 -4.354 1.00 1.00 C ATOM 82 CE LYS A 76 -12.811 11.550 -3.351 1.00 1.00 C ATOM 83 NZ LYS A 76 -13.860 11.946 -2.366 1.00 1.00 N ATOM 0 HA LYS A 76 -14.974 6.772 -3.580 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.971 8.013 -5.505 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.661 8.474 -5.446 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.340 9.136 -3.014 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.630 8.793 -3.185 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.580 10.408 -5.165 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.240 10.832 -4.796 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -11.945 11.161 -2.816 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -12.479 12.434 -3.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -13.474 12.660 -1.716 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.678 12.344 -2.871 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.160 11.111 -1.824 1.00 1.00 H new ATOM 97 N TYR A 77 -13.976 5.082 -6.201 1.00 1.00 N ATOM 98 CA TYR A 77 -14.378 4.300 -7.380 1.00 1.00 C ATOM 99 C TYR A 77 -13.778 2.889 -7.333 1.00 1.00 C ATOM 100 O TYR A 77 -12.668 2.712 -6.823 1.00 1.00 O ATOM 101 CB TYR A 77 -13.912 5.010 -8.664 1.00 1.00 C ATOM 102 CG TYR A 77 -14.274 6.478 -8.811 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.480 7.452 -8.182 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.328 6.882 -9.653 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.748 8.821 -8.369 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.569 8.250 -9.884 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.789 9.227 -9.229 1.00 1.00 C ATOM 108 OH TYR A 77 -15.025 10.556 -9.423 1.00 1.00 O ATOM 0 H TYR A 77 -12.985 4.986 -5.980 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.465 4.218 -7.378 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.827 4.921 -8.726 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.325 4.472 -9.517 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.658 7.148 -7.551 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.955 6.139 -10.124 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.155 9.562 -7.853 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.352 8.552 -10.564 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.775 10.668 -10.044 1.00 1.00 H new ATOM 118 N ARG A 78 -14.473 1.898 -7.906 1.00 1.00 N ATOM 119 CA ARG A 78 -13.982 0.517 -8.060 1.00 1.00 C ATOM 120 C ARG A 78 -14.493 -0.130 -9.350 1.00 1.00 C ATOM 121 O ARG A 78 -15.694 -0.336 -9.514 1.00 1.00 O ATOM 122 CB ARG A 78 -14.360 -0.321 -6.824 1.00 1.00 C ATOM 123 CG ARG A 78 -13.615 -1.667 -6.837 1.00 1.00 C ATOM 124 CD ARG A 78 -13.763 -2.432 -5.517 1.00 1.00 C ATOM 125 NE ARG A 78 -12.735 -3.488 -5.410 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.662 -4.458 -4.516 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.565 -4.623 -3.592 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.657 -5.284 -4.537 1.00 1.00 N ATOM 0 H ARG A 78 -15.411 2.033 -8.284 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.895 0.552 -8.137 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.114 0.229 -5.916 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.436 -0.494 -6.810 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.995 -2.281 -7.654 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.558 -1.492 -7.035 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.672 -1.742 -4.678 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.756 -2.877 -5.457 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.993 -3.465 -6.110 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.364 -3.991 -3.541 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.473 -5.384 -2.919 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.928 -5.182 -5.243 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.598 -6.034 -3.848 1.00 1.00 H new ATOM 142 N ASP A 79 -13.574 -0.469 -10.248 1.00 1.00 N ATOM 143 CA ASP A 79 -13.840 -1.118 -11.534 1.00 1.00 C ATOM 144 C ASP A 79 -14.441 -2.533 -11.352 1.00 1.00 C ATOM 145 O ASP A 79 -13.775 -3.397 -10.768 1.00 1.00 O ATOM 146 CB ASP A 79 -12.522 -1.232 -12.305 1.00 1.00 C ATOM 147 CG ASP A 79 -12.713 -2.042 -13.592 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.514 -1.625 -14.463 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.097 -3.126 -13.701 1.00 1.00 O ATOM 0 H ASP A 79 -12.581 -0.293 -10.096 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.565 -0.514 -12.079 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.150 -0.237 -12.548 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.769 -1.709 -11.678 1.00 1.00 H new ATOM 154 N PRO A 80 -15.657 -2.829 -11.855 1.00 1.00 N ATOM 155 CA PRO A 80 -16.290 -4.139 -11.677 1.00 1.00 C ATOM 156 C PRO A 80 -15.646 -5.266 -12.509 1.00 1.00 C ATOM 157 O PRO A 80 -15.790 -6.440 -12.159 1.00 1.00 O ATOM 158 CB PRO A 80 -17.758 -3.927 -12.062 1.00 1.00 C ATOM 159 CG PRO A 80 -17.701 -2.781 -13.067 1.00 1.00 C ATOM 160 CD PRO A 80 -16.566 -1.914 -12.527 1.00 1.00 C ATOM 0 HA PRO A 80 -16.168 -4.478 -10.648 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.191 -4.825 -12.502 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.367 -3.671 -11.195 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.493 -3.138 -14.076 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.643 -2.234 -13.110 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.061 -1.383 -13.334 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.944 -1.160 -11.837 1.00 1.00 H new ATOM 168 N ALA A 81 -14.938 -4.942 -13.600 1.00 1.00 N ATOM 169 CA ALA A 81 -14.327 -5.929 -14.495 1.00 1.00 C ATOM 170 C ALA A 81 -13.048 -6.583 -13.923 1.00 1.00 C ATOM 171 O ALA A 81 -12.773 -7.750 -14.218 1.00 1.00 O ATOM 172 CB ALA A 81 -14.053 -5.243 -15.839 1.00 1.00 C ATOM 0 H ALA A 81 -14.773 -3.977 -13.887 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.026 -6.757 -14.619 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.597 -5.957 -16.525 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.991 -4.882 -16.261 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.376 -4.402 -15.687 1.00 1.00 H new ATOM 178 N THR A 82 -12.284 -5.858 -13.095 1.00 1.00 N ATOM 179 CA THR A 82 -10.966 -6.284 -12.574 1.00 1.00 C ATOM 180 C THR A 82 -10.782 -6.102 -11.061 1.00 1.00 C ATOM 181 O THR A 82 -9.863 -6.688 -10.486 1.00 1.00 O ATOM 182 CB THR A 82 -9.815 -5.570 -13.282 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.814 -4.184 -13.025 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.842 -5.821 -14.786 1.00 1.00 C ATOM 0 H THR A 82 -12.566 -4.938 -12.758 1.00 1.00 H new ATOM 0 HA THR A 82 -10.944 -7.354 -12.783 1.00 1.00 H new ATOM 0 HB THR A 82 -8.895 -5.990 -12.875 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.471 -3.744 -13.604 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.010 -5.298 -15.257 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.754 -6.890 -14.978 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.781 -5.454 -15.199 1.00 1.00 H new ATOM 192 N GLY A 83 -11.628 -5.305 -10.402 1.00 1.00 N ATOM 193 CA GLY A 83 -11.573 -5.033 -8.957 1.00 1.00 C ATOM 194 C GLY A 83 -10.673 -3.855 -8.551 1.00 1.00 C ATOM 195 O GLY A 83 -10.616 -3.542 -7.358 1.00 1.00 O ATOM 0 H GLY A 83 -12.392 -4.816 -10.869 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.584 -4.837 -8.601 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.223 -5.930 -8.447 1.00 1.00 H new ATOM 199 N LYS A 84 -9.988 -3.205 -9.504 1.00 1.00 N ATOM 200 CA LYS A 84 -9.112 -2.030 -9.287 1.00 1.00 C ATOM 201 C LYS A 84 -9.871 -0.842 -8.682 1.00 1.00 C ATOM 202 O LYS A 84 -11.046 -0.642 -8.975 1.00 1.00 O ATOM 203 CB LYS A 84 -8.465 -1.627 -10.623 1.00 1.00 C ATOM 204 CG LYS A 84 -7.414 -2.663 -11.040 1.00 1.00 C ATOM 205 CD LYS A 84 -6.773 -2.290 -12.384 1.00 1.00 C ATOM 206 CE LYS A 84 -5.753 -3.362 -12.795 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.103 -3.037 -14.095 1.00 1.00 N ATOM 0 H LYS A 84 -10.026 -3.488 -10.483 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.342 -2.312 -8.569 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.230 -1.544 -11.395 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.000 -0.646 -10.528 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.643 -2.732 -10.273 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.878 -3.646 -11.115 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.543 -2.196 -13.150 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.282 -1.320 -12.305 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -4.991 -3.455 -12.021 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.251 -4.329 -12.869 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.421 -3.784 -14.339 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.827 -2.973 -14.839 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.606 -2.127 -14.017 1.00 1.00 H new ATOM 221 N THR A 85 -9.192 -0.024 -7.881 1.00 1.00 N ATOM 222 CA THR A 85 -9.780 1.100 -7.115 1.00 1.00 C ATOM 223 C THR A 85 -9.100 2.442 -7.399 1.00 1.00 C ATOM 224 O THR A 85 -7.948 2.494 -7.837 1.00 1.00 O ATOM 225 CB THR A 85 -9.711 0.841 -5.596 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.403 0.459 -5.212 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.673 -0.257 -5.146 1.00 1.00 C ATOM 0 H THR A 85 -8.187 -0.118 -7.735 1.00 1.00 H new ATOM 0 HA THR A 85 -10.817 1.158 -7.446 1.00 1.00 H new ATOM 0 HB THR A 85 -9.996 1.778 -5.118 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.379 0.301 -4.245 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.584 -0.399 -4.069 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.695 0.032 -5.391 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.427 -1.188 -5.657 1.00 1.00 H new ATOM 235 N TRP A 86 -9.811 3.542 -7.115 1.00 1.00 N ATOM 236 CA TRP A 86 -9.276 4.912 -7.135 1.00 1.00 C ATOM 237 C TRP A 86 -9.959 5.799 -6.081 1.00 1.00 C ATOM 238 O TRP A 86 -11.063 5.488 -5.632 1.00 1.00 O ATOM 239 CB TRP A 86 -9.388 5.484 -8.555 1.00 1.00 C ATOM 240 CG TRP A 86 -8.680 6.791 -8.765 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.359 7.006 -8.570 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.235 8.084 -9.153 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.073 8.341 -8.774 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.192 9.056 -9.127 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.523 8.540 -9.491 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.423 10.417 -9.387 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.776 9.902 -9.729 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.734 10.840 -9.665 1.00 1.00 C ATOM 0 H TRP A 86 -10.798 3.504 -6.859 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.220 4.890 -6.864 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.989 4.753 -9.258 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.443 5.615 -8.796 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.638 6.249 -8.297 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.143 8.748 -8.675 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.333 7.830 -9.569 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.608 11.125 -9.373 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.779 10.229 -9.963 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.940 11.887 -9.829 1.00 1.00 H new ATOM 259 N SER A 87 -9.330 6.911 -5.692 1.00 1.00 N ATOM 260 CA SER A 87 -9.728 7.738 -4.532 1.00 1.00 C ATOM 261 C SER A 87 -9.718 9.265 -4.726 1.00 1.00 C ATOM 262 O SER A 87 -9.918 9.998 -3.756 1.00 1.00 O ATOM 263 CB SER A 87 -8.789 7.377 -3.369 1.00 1.00 C ATOM 264 OG SER A 87 -7.436 7.627 -3.737 1.00 1.00 O ATOM 0 H SER A 87 -8.512 7.276 -6.180 1.00 1.00 H new ATOM 0 HA SER A 87 -10.777 7.504 -4.350 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.048 7.962 -2.487 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.914 6.327 -3.103 1.00 1.00 H new ATOM 0 HG SER A 87 -6.846 7.396 -2.990 1.00 1.00 H new ATOM 483 N PHE A 103 -19.132 2.967 -11.871 1.00 1.00 N ATOM 484 CA PHE A 103 -18.186 2.340 -10.929 1.00 1.00 C ATOM 485 C PHE A 103 -17.877 3.201 -9.685 1.00 1.00 C ATOM 486 O PHE A 103 -16.937 2.907 -8.945 1.00 1.00 O ATOM 487 CB PHE A 103 -16.938 1.883 -11.713 1.00 1.00 C ATOM 488 CG PHE A 103 -16.455 2.850 -12.769 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.918 4.087 -12.379 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.604 2.544 -14.135 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.552 5.028 -13.349 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.232 3.487 -15.107 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.721 4.733 -14.712 1.00 1.00 C ATOM 0 HA PHE A 103 -18.657 1.460 -10.492 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.128 1.707 -11.005 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.157 0.928 -12.190 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.787 4.313 -11.331 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.003 1.586 -14.435 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.140 5.980 -13.049 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.339 3.254 -16.156 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.457 5.467 -15.458 1.00 1.00 H new ATOM 503 N LEU A 104 -18.647 4.269 -9.426 1.00 1.00 N ATOM 504 CA LEU A 104 -18.586 5.010 -8.155 1.00 1.00 C ATOM 505 C LEU A 104 -19.033 4.090 -7.002 1.00 1.00 C ATOM 506 O LEU A 104 -20.078 3.441 -7.096 1.00 1.00 O ATOM 507 CB LEU A 104 -19.485 6.261 -8.216 1.00 1.00 C ATOM 508 CG LEU A 104 -18.739 7.554 -8.578 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.743 8.674 -8.857 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.812 8.035 -7.454 1.00 1.00 C ATOM 0 H LEU A 104 -19.327 4.643 -10.088 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.560 5.334 -7.981 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.274 6.092 -8.949 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.971 6.393 -7.249 1.00 1.00 H new ATOM 0 HG LEU A 104 -18.137 7.326 -9.458 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.207 9.588 -9.113 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.387 8.386 -9.688 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.351 8.847 -7.969 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.310 8.952 -7.763 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.399 8.228 -6.556 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.067 7.267 -7.243 1.00 1.00 H new