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 Set 1.1: A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -93:sc= 1.32 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 -13.149 6.231 -3.722 1.00 1.00 N ATOM 76 CA LYS A 76 -14.244 6.895 -4.454 1.00 1.00 C ATOM 77 C LYS A 76 -14.781 6.047 -5.609 1.00 1.00 C ATOM 78 O LYS A 76 -15.946 6.187 -5.963 1.00 1.00 O ATOM 79 CB LYS A 76 -13.806 8.277 -4.955 1.00 1.00 C ATOM 80 CG LYS A 76 -13.665 9.322 -3.838 1.00 1.00 C ATOM 81 CD LYS A 76 -13.292 10.716 -4.384 1.00 1.00 C ATOM 82 CE LYS A 76 -14.380 11.325 -5.287 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.039 12.711 -5.718 1.00 1.00 N ATOM 0 HA LYS A 76 -15.063 7.020 -3.746 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.852 8.180 -5.473 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.531 8.635 -5.686 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.603 9.389 -3.286 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.902 8.995 -3.132 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.105 11.389 -3.547 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.362 10.642 -4.947 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.515 10.695 -6.166 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -15.330 11.335 -4.753 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -14.798 13.083 -6.324 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -13.935 13.319 -4.881 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -13.146 12.699 -6.250 1.00 1.00 H new ATOM 97 N TYR A 77 -13.972 5.139 -6.162 1.00 1.00 N ATOM 98 CA TYR A 77 -14.307 4.385 -7.372 1.00 1.00 C ATOM 99 C TYR A 77 -13.799 2.937 -7.284 1.00 1.00 C ATOM 100 O TYR A 77 -12.712 2.698 -6.752 1.00 1.00 O ATOM 101 CB TYR A 77 -13.686 5.085 -8.596 1.00 1.00 C ATOM 102 CG TYR A 77 -13.830 6.599 -8.649 1.00 1.00 C ATOM 103 CD1 TYR A 77 -12.848 7.409 -8.050 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.918 7.200 -9.310 1.00 1.00 C ATOM 105 CE1 TYR A 77 -12.946 8.811 -8.110 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.001 8.606 -9.400 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.022 9.417 -8.788 1.00 1.00 C ATOM 108 OH TYR A 77 -14.103 10.774 -8.837 1.00 1.00 O ATOM 0 H TYR A 77 -13.057 4.905 -5.778 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.392 4.354 -7.472 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.624 4.841 -8.628 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.137 4.666 -9.496 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.013 6.951 -7.540 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.690 6.585 -9.749 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.195 9.424 -7.635 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.817 9.063 -9.940 1.00 1.00 H new ATOM 0 HH TYR A 77 -14.901 11.036 -9.342 1.00 1.00 H new ATOM 118 N ARG A 78 -14.552 1.985 -7.852 1.00 1.00 N ATOM 119 CA ARG A 78 -14.209 0.558 -7.977 1.00 1.00 C ATOM 120 C ARG A 78 -14.715 0.006 -9.314 1.00 1.00 C ATOM 121 O ARG A 78 -15.921 -0.073 -9.525 1.00 1.00 O ATOM 122 CB ARG A 78 -14.806 -0.223 -6.790 1.00 1.00 C ATOM 123 CG ARG A 78 -14.436 -1.718 -6.828 1.00 1.00 C ATOM 124 CD ARG A 78 -14.964 -2.471 -5.601 1.00 1.00 C ATOM 125 NE ARG A 78 -16.447 -2.527 -5.587 1.00 1.00 N ATOM 126 CZ ARG A 78 -17.227 -3.437 -6.147 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.751 -4.461 -6.796 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.522 -3.334 -6.065 1.00 1.00 N ATOM 0 H ARG A 78 -15.463 2.198 -8.258 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.125 0.442 -7.957 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.452 0.213 -5.856 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.891 -0.119 -6.799 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.842 -2.169 -7.733 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.352 -1.822 -6.879 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.562 -3.484 -5.595 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.610 -1.982 -4.694 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.921 -1.775 -5.086 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.742 -4.583 -6.887 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -17.387 -5.141 -7.213 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.941 -2.548 -5.567 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -19.118 -4.039 -6.499 1.00 1.00 H new ATOM 142 N ASP A 79 -13.799 -0.361 -10.206 1.00 1.00 N ATOM 143 CA ASP A 79 -14.071 -0.922 -11.535 1.00 1.00 C ATOM 144 C ASP A 79 -14.775 -2.297 -11.464 1.00 1.00 C ATOM 145 O ASP A 79 -14.115 -3.279 -11.106 1.00 1.00 O ATOM 146 CB ASP A 79 -12.743 -1.082 -12.282 1.00 1.00 C ATOM 147 CG ASP A 79 -12.959 -1.680 -13.686 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.982 -1.364 -14.337 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.115 -2.502 -14.114 1.00 1.00 O ATOM 0 H ASP A 79 -12.800 -0.273 -10.018 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.740 -0.236 -12.055 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.253 -0.112 -12.369 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -12.076 -1.726 -11.709 1.00 1.00 H new ATOM 154 N PRO A 80 -16.071 -2.435 -11.815 1.00 1.00 N ATOM 155 CA PRO A 80 -16.772 -3.725 -11.774 1.00 1.00 C ATOM 156 C PRO A 80 -16.124 -4.829 -12.628 1.00 1.00 C ATOM 157 O PRO A 80 -16.271 -6.015 -12.327 1.00 1.00 O ATOM 158 CB PRO A 80 -18.199 -3.445 -12.260 1.00 1.00 C ATOM 159 CG PRO A 80 -18.382 -1.945 -12.043 1.00 1.00 C ATOM 160 CD PRO A 80 -16.977 -1.402 -12.291 1.00 1.00 C ATOM 0 HA PRO A 80 -16.735 -4.114 -10.756 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.322 -3.713 -13.309 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.932 -4.021 -11.696 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -19.109 -1.521 -12.735 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.732 -1.720 -11.035 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.817 -1.197 -13.349 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.819 -0.465 -11.757 1.00 1.00 H new ATOM 168 N ALA A 81 -15.406 -4.450 -13.693 1.00 1.00 N ATOM 169 CA ALA A 81 -14.792 -5.370 -14.645 1.00 1.00 C ATOM 170 C ALA A 81 -13.506 -6.060 -14.130 1.00 1.00 C ATOM 171 O ALA A 81 -13.124 -7.102 -14.675 1.00 1.00 O ATOM 172 CB ALA A 81 -14.527 -4.589 -15.936 1.00 1.00 C ATOM 0 H ALA A 81 -15.235 -3.470 -13.917 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.485 -6.195 -14.814 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.067 -5.248 -16.672 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.469 -4.207 -16.330 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.857 -3.756 -15.726 1.00 1.00 H new ATOM 178 N THR A 82 -12.846 -5.522 -13.094 1.00 1.00 N ATOM 179 CA THR A 82 -11.547 -6.027 -12.586 1.00 1.00 C ATOM 180 C THR A 82 -11.383 -6.015 -11.061 1.00 1.00 C ATOM 181 O THR A 82 -10.555 -6.760 -10.532 1.00 1.00 O ATOM 182 CB THR A 82 -10.362 -5.250 -13.153 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.397 -3.904 -12.754 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.275 -5.357 -14.670 1.00 1.00 C ATOM 0 H THR A 82 -13.196 -4.716 -12.575 1.00 1.00 H new ATOM 0 HA THR A 82 -11.556 -7.063 -12.925 1.00 1.00 H new ATOM 0 HB THR A 82 -9.463 -5.708 -12.742 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.864 -3.374 -13.433 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.416 -4.788 -15.026 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.161 -6.403 -14.955 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.186 -4.957 -15.116 1.00 1.00 H new ATOM 192 N GLY A 83 -12.131 -5.171 -10.343 1.00 1.00 N ATOM 193 CA GLY A 83 -11.957 -4.932 -8.905 1.00 1.00 C ATOM 194 C GLY A 83 -10.915 -3.856 -8.555 1.00 1.00 C ATOM 195 O GLY A 83 -10.697 -3.598 -7.368 1.00 1.00 O ATOM 0 H GLY A 83 -12.889 -4.624 -10.752 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.917 -4.641 -8.480 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.668 -5.868 -8.427 1.00 1.00 H new ATOM 199 N LYS A 84 -10.273 -3.220 -9.551 1.00 1.00 N ATOM 200 CA LYS A 84 -9.377 -2.060 -9.360 1.00 1.00 C ATOM 201 C LYS A 84 -10.110 -0.888 -8.695 1.00 1.00 C ATOM 202 O LYS A 84 -11.302 -0.696 -8.918 1.00 1.00 O ATOM 203 CB LYS A 84 -8.786 -1.630 -10.714 1.00 1.00 C ATOM 204 CG LYS A 84 -7.734 -2.648 -11.181 1.00 1.00 C ATOM 205 CD LYS A 84 -7.164 -2.273 -12.557 1.00 1.00 C ATOM 206 CE LYS A 84 -6.157 -3.334 -13.018 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.564 -3.006 -14.347 1.00 1.00 N ATOM 0 H LYS A 84 -10.362 -3.500 -10.528 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.568 -2.359 -8.694 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.580 -1.550 -11.457 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.333 -0.643 -10.624 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.925 -2.698 -10.452 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.182 -3.640 -11.229 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.972 -2.188 -13.283 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.679 -1.298 -12.505 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.361 -3.423 -12.279 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.652 -4.304 -13.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.890 -3.749 -14.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.320 -2.946 -15.059 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.069 -2.093 -14.290 1.00 1.00 H new ATOM 221 N THR A 85 -9.390 -0.084 -7.914 1.00 1.00 N ATOM 222 CA THR A 85 -9.956 1.023 -7.110 1.00 1.00 C ATOM 223 C THR A 85 -9.161 2.325 -7.232 1.00 1.00 C ATOM 224 O THR A 85 -7.976 2.321 -7.574 1.00 1.00 O ATOM 225 CB THR A 85 -10.050 0.651 -5.615 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.816 0.147 -5.141 1.00 1.00 O ATOM 227 CG2 THR A 85 -11.127 -0.401 -5.346 1.00 1.00 C ATOM 0 H THR A 85 -8.379 -0.177 -7.813 1.00 1.00 H new ATOM 0 HA THR A 85 -10.953 1.186 -7.520 1.00 1.00 H new ATOM 0 HB THR A 85 -10.312 1.570 -5.091 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.899 -0.080 -4.191 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.154 -0.629 -4.281 1.00 1.00 H new ATOM 0 HG22 THR A 85 -12.097 -0.017 -5.660 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.898 -1.308 -5.906 1.00 1.00 H new ATOM 235 N TRP A 86 -9.823 3.451 -6.932 1.00 1.00 N ATOM 236 CA TRP A 86 -9.221 4.792 -6.908 1.00 1.00 C ATOM 237 C TRP A 86 -9.959 5.726 -5.932 1.00 1.00 C ATOM 238 O TRP A 86 -11.092 5.446 -5.534 1.00 1.00 O ATOM 239 CB TRP A 86 -9.191 5.340 -8.345 1.00 1.00 C ATOM 240 CG TRP A 86 -8.502 6.658 -8.526 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.228 6.936 -8.160 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.022 7.890 -9.111 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.949 8.260 -8.435 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.025 8.904 -9.004 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.236 8.253 -9.728 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.251 10.228 -9.404 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.489 9.583 -10.109 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.513 10.575 -9.920 1.00 1.00 C ATOM 0 H TRP A 86 -10.815 3.455 -6.694 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.198 4.732 -6.536 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.702 4.605 -8.984 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.218 5.436 -8.698 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.537 6.231 -7.721 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.053 8.707 -8.240 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -10.985 7.497 -9.911 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.470 10.969 -9.318 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.440 9.843 -10.550 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.731 11.603 -10.170 1.00 1.00 H new ATOM 259 N SER A 87 -9.339 6.845 -5.540 1.00 1.00 N ATOM 260 CA SER A 87 -9.812 7.724 -4.451 1.00 1.00 C ATOM 261 C SER A 87 -9.646 9.237 -4.686 1.00 1.00 C ATOM 262 O SER A 87 -10.006 10.034 -3.818 1.00 1.00 O ATOM 263 CB SER A 87 -9.032 7.349 -3.183 1.00 1.00 C ATOM 264 OG SER A 87 -7.648 7.606 -3.388 1.00 1.00 O ATOM 0 H SER A 87 -8.478 7.176 -5.975 1.00 1.00 H new ATOM 0 HA SER A 87 -10.887 7.560 -4.378 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.398 7.925 -2.333 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.187 6.297 -2.945 1.00 1.00 H new ATOM 0 HG SER A 87 -7.148 7.369 -2.579 1.00 1.00 H new ATOM 483 N PHE A 103 -18.725 3.175 -11.949 1.00 1.00 N ATOM 484 CA PHE A 103 -17.734 2.666 -10.983 1.00 1.00 C ATOM 485 C PHE A 103 -17.670 3.479 -9.674 1.00 1.00 C ATOM 486 O PHE A 103 -17.035 3.041 -8.717 1.00 1.00 O ATOM 487 CB PHE A 103 -16.332 2.575 -11.633 1.00 1.00 C ATOM 488 CG PHE A 103 -16.235 2.935 -13.102 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.335 4.284 -13.477 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.082 1.942 -14.087 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.307 4.643 -14.831 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.040 2.304 -15.443 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.154 3.655 -15.818 1.00 1.00 C ATOM 0 HA PHE A 103 -18.072 1.668 -10.705 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.657 3.227 -11.078 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -15.965 1.556 -11.508 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.434 5.047 -12.720 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -15.997 0.904 -13.801 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.403 5.680 -15.116 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -15.920 1.543 -16.200 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.124 3.932 -16.861 1.00 1.00 H new ATOM 503 N LEU A 104 -18.295 4.660 -9.618 1.00 1.00 N ATOM 504 CA LEU A 104 -18.421 5.504 -8.424 1.00 1.00 C ATOM 505 C LEU A 104 -19.013 4.756 -7.211 1.00 1.00 C ATOM 506 O LEU A 104 -19.879 3.889 -7.355 1.00 1.00 O ATOM 507 CB LEU A 104 -19.279 6.733 -8.784 1.00 1.00 C ATOM 508 CG LEU A 104 -18.480 8.031 -8.971 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.390 9.133 -9.510 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.848 8.540 -7.669 1.00 1.00 C ATOM 0 H LEU A 104 -18.745 5.071 -10.436 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.421 5.811 -8.118 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.827 6.522 -9.703 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.020 6.886 -7.999 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.680 7.795 -9.673 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.814 10.049 -9.639 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.804 8.826 -10.471 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.202 9.311 -8.805 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.297 9.459 -7.867 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.631 8.737 -6.937 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.166 7.786 -7.277 1.00 1.00 H new