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 -75:sc= 1.21 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 -13.041 6.105 -3.787 1.00 1.00 N ATOM 76 CA LYS A 76 -14.179 6.772 -4.449 1.00 1.00 C ATOM 77 C LYS A 76 -14.779 5.941 -5.590 1.00 1.00 C ATOM 78 O LYS A 76 -15.990 5.963 -5.780 1.00 1.00 O ATOM 79 CB LYS A 76 -13.766 8.194 -4.882 1.00 1.00 C ATOM 80 CG LYS A 76 -14.955 9.048 -5.354 1.00 1.00 C ATOM 81 CD LYS A 76 -14.535 10.514 -5.567 1.00 1.00 C ATOM 82 CE LYS A 76 -15.652 11.376 -6.181 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.754 11.668 -5.215 1.00 1.00 N ATOM 0 HA LYS A 76 -14.991 6.862 -3.727 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.276 8.694 -4.047 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.034 8.125 -5.686 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.352 8.641 -6.284 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.757 9.000 -4.617 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.236 10.943 -4.611 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.661 10.545 -6.217 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.227 12.315 -6.535 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.063 10.864 -7.051 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -17.478 12.251 -5.681 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -17.181 10.775 -4.895 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.371 12.181 -4.396 1.00 1.00 H new ATOM 97 N TYR A 77 -13.972 5.132 -6.278 1.00 1.00 N ATOM 98 CA TYR A 77 -14.389 4.308 -7.424 1.00 1.00 C ATOM 99 C TYR A 77 -13.773 2.902 -7.349 1.00 1.00 C ATOM 100 O TYR A 77 -12.658 2.748 -6.844 1.00 1.00 O ATOM 101 CB TYR A 77 -13.945 4.983 -8.733 1.00 1.00 C ATOM 102 CG TYR A 77 -14.323 6.442 -8.920 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.477 7.445 -8.411 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.455 6.802 -9.676 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.758 8.802 -8.658 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.733 8.158 -9.936 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.885 9.165 -9.423 1.00 1.00 C ATOM 108 OH TYR A 77 -15.150 10.481 -9.646 1.00 1.00 O ATOM 0 H TYR A 77 -12.983 5.026 -6.051 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.475 4.214 -7.398 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.860 4.902 -8.805 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.362 4.416 -9.565 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.609 7.173 -7.829 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.113 6.035 -10.058 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.108 9.567 -8.260 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.595 8.428 -10.528 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.960 10.564 -10.191 1.00 1.00 H new ATOM 118 N ARG A 78 -14.458 1.891 -7.901 1.00 1.00 N ATOM 119 CA ARG A 78 -13.957 0.510 -8.022 1.00 1.00 C ATOM 120 C ARG A 78 -14.437 -0.166 -9.311 1.00 1.00 C ATOM 121 O ARG A 78 -15.631 -0.395 -9.490 1.00 1.00 O ATOM 122 CB ARG A 78 -14.354 -0.308 -6.778 1.00 1.00 C ATOM 123 CG ARG A 78 -13.614 -1.655 -6.752 1.00 1.00 C ATOM 124 CD ARG A 78 -13.810 -2.407 -5.431 1.00 1.00 C ATOM 125 NE ARG A 78 -12.803 -3.479 -5.293 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.772 -4.447 -4.396 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.708 -4.602 -3.504 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.775 -5.284 -4.393 1.00 1.00 N ATOM 0 H ARG A 78 -15.396 2.010 -8.285 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.869 0.552 -8.080 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.121 0.258 -5.876 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.430 -0.479 -6.778 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.967 -2.276 -7.576 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.550 -1.484 -6.915 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.728 -1.713 -4.595 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.812 -2.834 -5.394 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.041 -3.470 -5.971 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.502 -3.962 -3.482 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.647 -5.363 -2.828 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.027 -5.188 -5.080 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.742 -6.035 -3.704 1.00 1.00 H new ATOM 142 N ASP A 79 -13.496 -0.505 -10.186 1.00 1.00 N ATOM 143 CA ASP A 79 -13.725 -1.161 -11.474 1.00 1.00 C ATOM 144 C ASP A 79 -14.328 -2.577 -11.301 1.00 1.00 C ATOM 145 O ASP A 79 -13.670 -3.441 -10.713 1.00 1.00 O ATOM 146 CB ASP A 79 -12.385 -1.271 -12.209 1.00 1.00 C ATOM 147 CG ASP A 79 -12.529 -2.107 -13.488 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.313 -1.722 -14.388 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.893 -3.184 -13.558 1.00 1.00 O ATOM 0 H ASP A 79 -12.508 -0.323 -10.011 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.438 -0.564 -12.043 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.020 -0.275 -12.460 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.643 -1.726 -11.554 1.00 1.00 H new ATOM 154 N PRO A 80 -15.537 -2.869 -11.822 1.00 1.00 N ATOM 155 CA PRO A 80 -16.176 -4.179 -11.656 1.00 1.00 C ATOM 156 C PRO A 80 -15.520 -5.305 -12.478 1.00 1.00 C ATOM 157 O PRO A 80 -15.693 -6.481 -12.143 1.00 1.00 O ATOM 158 CB PRO A 80 -17.638 -3.966 -12.066 1.00 1.00 C ATOM 159 CG PRO A 80 -17.563 -2.816 -13.067 1.00 1.00 C ATOM 160 CD PRO A 80 -16.432 -1.955 -12.513 1.00 1.00 C ATOM 0 HA PRO A 80 -16.072 -4.518 -10.625 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.063 -4.863 -12.516 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.262 -3.712 -11.209 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.344 -3.171 -14.074 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.502 -2.265 -13.120 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.912 -1.430 -13.315 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.817 -1.196 -11.832 1.00 1.00 H new ATOM 168 N ALA A 81 -14.771 -4.979 -13.541 1.00 1.00 N ATOM 169 CA ALA A 81 -14.140 -5.964 -14.423 1.00 1.00 C ATOM 170 C ALA A 81 -12.885 -6.631 -13.813 1.00 1.00 C ATOM 171 O ALA A 81 -12.619 -7.801 -14.097 1.00 1.00 O ATOM 172 CB ALA A 81 -13.809 -5.271 -15.751 1.00 1.00 C ATOM 0 H ALA A 81 -14.586 -4.014 -13.813 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.844 -6.782 -14.577 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.337 -5.985 -16.426 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.726 -4.895 -16.204 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.128 -4.440 -15.568 1.00 1.00 H new ATOM 178 N THR A 82 -12.139 -5.915 -12.960 1.00 1.00 N ATOM 179 CA THR A 82 -10.845 -6.361 -12.390 1.00 1.00 C ATOM 180 C THR A 82 -10.716 -6.188 -10.870 1.00 1.00 C ATOM 181 O THR A 82 -9.841 -6.803 -10.259 1.00 1.00 O ATOM 182 CB THR A 82 -9.661 -5.652 -13.048 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.658 -4.270 -12.783 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.632 -5.894 -14.552 1.00 1.00 C ATOM 0 H THR A 82 -12.418 -4.989 -12.636 1.00 1.00 H new ATOM 0 HA THR A 82 -10.828 -7.430 -12.604 1.00 1.00 H new ATOM 0 HB THR A 82 -8.761 -6.082 -12.608 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.350 -3.832 -13.321 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.778 -5.376 -14.988 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.546 -6.963 -14.747 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.552 -5.517 -14.999 1.00 1.00 H new ATOM 192 N GLY A 83 -11.570 -5.367 -10.245 1.00 1.00 N ATOM 193 CA GLY A 83 -11.559 -5.087 -8.804 1.00 1.00 C ATOM 194 C GLY A 83 -10.671 -3.908 -8.375 1.00 1.00 C ATOM 195 O GLY A 83 -10.644 -3.588 -7.183 1.00 1.00 O ATOM 0 H GLY A 83 -12.307 -4.866 -10.741 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.581 -4.888 -8.481 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.226 -5.982 -8.278 1.00 1.00 H new ATOM 199 N LYS A 84 -9.954 -3.263 -9.310 1.00 1.00 N ATOM 200 CA LYS A 84 -9.078 -2.097 -9.072 1.00 1.00 C ATOM 201 C LYS A 84 -9.840 -0.892 -8.512 1.00 1.00 C ATOM 202 O LYS A 84 -11.004 -0.683 -8.842 1.00 1.00 O ATOM 203 CB LYS A 84 -8.365 -1.722 -10.384 1.00 1.00 C ATOM 204 CG LYS A 84 -7.303 -2.775 -10.733 1.00 1.00 C ATOM 205 CD LYS A 84 -6.595 -2.434 -12.050 1.00 1.00 C ATOM 206 CE LYS A 84 -5.579 -3.533 -12.400 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.860 -3.231 -13.668 1.00 1.00 N ATOM 0 H LYS A 84 -9.967 -3.547 -10.289 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.345 -2.379 -8.316 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.092 -1.647 -11.193 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.897 -0.743 -10.284 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.570 -2.837 -9.929 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.772 -3.756 -10.813 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.327 -2.336 -12.851 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.088 -1.473 -11.962 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -4.859 -3.635 -11.588 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.094 -4.489 -12.492 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.183 -3.993 -13.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.545 -3.158 -14.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.349 -2.331 -13.571 1.00 1.00 H new ATOM 221 N THR A 85 -9.172 -0.071 -7.703 1.00 1.00 N ATOM 222 CA THR A 85 -9.765 1.078 -6.982 1.00 1.00 C ATOM 223 C THR A 85 -9.063 2.405 -7.286 1.00 1.00 C ATOM 224 O THR A 85 -7.895 2.433 -7.681 1.00 1.00 O ATOM 225 CB THR A 85 -9.742 0.859 -5.456 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.449 0.464 -5.028 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.734 -0.209 -5.003 1.00 1.00 C ATOM 0 H THR A 85 -8.175 -0.181 -7.519 1.00 1.00 H new ATOM 0 HA THR A 85 -10.793 1.139 -7.340 1.00 1.00 H new ATOM 0 HB THR A 85 -10.024 1.813 -5.010 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.452 0.331 -4.057 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.677 -0.323 -3.921 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.744 0.090 -5.283 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.491 -1.158 -5.481 1.00 1.00 H new ATOM 235 N TRP A 86 -9.779 3.516 -7.069 1.00 1.00 N ATOM 236 CA TRP A 86 -9.242 4.885 -7.128 1.00 1.00 C ATOM 237 C TRP A 86 -10.000 5.814 -6.160 1.00 1.00 C ATOM 238 O TRP A 86 -11.113 5.488 -5.740 1.00 1.00 O ATOM 239 CB TRP A 86 -9.276 5.377 -8.582 1.00 1.00 C ATOM 240 CG TRP A 86 -8.676 6.730 -8.812 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.409 7.099 -8.514 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.313 7.921 -9.363 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.242 8.441 -8.793 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.382 9.000 -9.322 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.592 8.202 -9.875 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.717 10.297 -9.731 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.945 9.499 -10.288 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.018 10.548 -10.198 1.00 1.00 C ATOM 0 H TRP A 86 -10.773 3.489 -6.842 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.203 4.893 -6.798 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.751 4.654 -9.206 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.313 5.395 -8.918 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.646 6.445 -8.119 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.377 8.956 -8.627 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.318 7.406 -9.953 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.987 11.092 -9.688 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.935 9.688 -10.676 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.304 11.548 -10.488 1.00 1.00 H new ATOM 259 N SER A 87 -9.443 6.987 -5.840 1.00 1.00 N ATOM 260 CA SER A 87 -9.927 7.859 -4.745 1.00 1.00 C ATOM 261 C SER A 87 -10.161 9.336 -5.101 1.00 1.00 C ATOM 262 O SER A 87 -10.290 10.171 -4.204 1.00 1.00 O ATOM 263 CB SER A 87 -8.942 7.764 -3.567 1.00 1.00 C ATOM 264 OG SER A 87 -8.618 6.414 -3.257 1.00 1.00 O ATOM 0 H SER A 87 -8.636 7.368 -6.334 1.00 1.00 H new ATOM 0 HA SER A 87 -10.919 7.481 -4.495 1.00 1.00 H new ATOM 0 HB2 SER A 87 -8.030 8.310 -3.810 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.377 8.244 -2.690 1.00 1.00 H new ATOM 0 HG SER A 87 -7.989 6.393 -2.506 1.00 1.00 H new ATOM 483 N PHE A 103 -19.212 2.930 -11.853 1.00 1.00 N ATOM 484 CA PHE A 103 -18.294 2.247 -10.924 1.00 1.00 C ATOM 485 C PHE A 103 -17.941 3.083 -9.667 1.00 1.00 C ATOM 486 O PHE A 103 -16.950 2.806 -8.987 1.00 1.00 O ATOM 487 CB PHE A 103 -17.076 1.759 -11.737 1.00 1.00 C ATOM 488 CG PHE A 103 -16.542 2.761 -12.737 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.056 3.994 -12.279 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.613 2.502 -14.120 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.673 4.981 -13.194 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.216 3.489 -15.040 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.759 4.735 -14.576 1.00 1.00 C ATOM 0 HA PHE A 103 -18.791 1.381 -10.487 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.276 1.495 -11.045 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.352 0.848 -12.268 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.977 4.182 -11.218 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.972 1.547 -14.473 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.310 5.934 -12.838 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.262 3.290 -16.101 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.474 5.503 -15.280 1.00 1.00 H new ATOM 503 N LEU A 104 -18.723 4.124 -9.349 1.00 1.00 N ATOM 504 CA LEU A 104 -18.628 4.853 -8.073 1.00 1.00 C ATOM 505 C LEU A 104 -18.921 3.929 -6.879 1.00 1.00 C ATOM 506 O LEU A 104 -19.832 3.100 -6.924 1.00 1.00 O ATOM 507 CB LEU A 104 -19.600 6.052 -8.058 1.00 1.00 C ATOM 508 CG LEU A 104 -18.983 7.379 -8.530 1.00 1.00 C ATOM 509 CD1 LEU A 104 -20.080 8.426 -8.725 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.981 7.955 -7.522 1.00 1.00 C ATOM 0 H LEU A 104 -19.444 4.487 -9.972 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.606 5.221 -7.980 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.455 5.818 -8.692 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.980 6.183 -7.045 1.00 1.00 H new ATOM 0 HG LEU A 104 -18.464 7.159 -9.463 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.634 9.363 -9.059 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.790 8.074 -9.474 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.600 8.588 -7.781 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.576 8.891 -7.906 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.485 8.139 -6.573 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.169 7.244 -7.370 1.00 1.00 H new