USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 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 82 THR OG1 : rot -63:sc= 2.02 USER MOD Set 1.2: A 84 LYS NZ :NH3+ -165:sc= 0.881 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.0228 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 -13.271 6.083 -3.828 1.00 1.00 N ATOM 76 CA LYS A 76 -14.407 6.736 -4.516 1.00 1.00 C ATOM 77 C LYS A 76 -14.944 5.911 -5.696 1.00 1.00 C ATOM 78 O LYS A 76 -16.127 5.995 -6.021 1.00 1.00 O ATOM 79 CB LYS A 76 -14.006 8.172 -4.900 1.00 1.00 C ATOM 80 CG LYS A 76 -15.161 8.994 -5.493 1.00 1.00 C ATOM 81 CD LYS A 76 -14.790 10.482 -5.579 1.00 1.00 C ATOM 82 CE LYS A 76 -15.878 11.267 -6.330 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.636 12.738 -6.278 1.00 1.00 N ATOM 0 HA LYS A 76 -15.251 6.792 -3.829 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.624 8.683 -4.016 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.191 8.132 -5.622 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.407 8.619 -6.486 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.052 8.873 -4.877 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.666 10.890 -4.576 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.834 10.595 -6.090 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.910 10.940 -7.369 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.853 11.043 -5.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.391 13.232 -6.795 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.631 13.054 -5.287 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.717 12.954 -6.715 1.00 1.00 H new ATOM 97 N TYR A 77 -14.117 5.046 -6.285 1.00 1.00 N ATOM 98 CA TYR A 77 -14.437 4.273 -7.490 1.00 1.00 C ATOM 99 C TYR A 77 -13.844 2.860 -7.402 1.00 1.00 C ATOM 100 O TYR A 77 -12.738 2.697 -6.877 1.00 1.00 O ATOM 101 CB TYR A 77 -13.837 4.999 -8.710 1.00 1.00 C ATOM 102 CG TYR A 77 -14.088 6.493 -8.821 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.170 7.403 -8.263 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.193 6.978 -9.540 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.340 8.788 -8.450 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.337 8.360 -9.774 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.409 9.271 -9.236 1.00 1.00 C ATOM 108 OH TYR A 77 -14.557 10.606 -9.467 1.00 1.00 O ATOM 0 H TYR A 77 -13.180 4.857 -5.929 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.520 4.189 -7.585 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.759 4.837 -8.703 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.225 4.523 -9.611 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.332 7.037 -7.689 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.935 6.289 -9.915 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.652 9.482 -7.991 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.163 8.722 -10.369 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.346 10.755 -10.029 1.00 1.00 H new ATOM 118 N ARG A 78 -14.519 1.853 -7.977 1.00 1.00 N ATOM 119 CA ARG A 78 -13.980 0.488 -8.126 1.00 1.00 C ATOM 120 C ARG A 78 -14.432 -0.186 -9.428 1.00 1.00 C ATOM 121 O ARG A 78 -15.607 -0.494 -9.600 1.00 1.00 O ATOM 122 CB ARG A 78 -14.343 -0.369 -6.898 1.00 1.00 C ATOM 123 CG ARG A 78 -13.563 -1.694 -6.918 1.00 1.00 C ATOM 124 CD ARG A 78 -13.697 -2.482 -5.609 1.00 1.00 C ATOM 125 NE ARG A 78 -12.632 -3.503 -5.515 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.541 -4.495 -4.648 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.453 -4.723 -3.746 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.506 -5.284 -4.680 1.00 1.00 N ATOM 0 H ARG A 78 -15.460 1.961 -8.355 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.895 0.573 -8.186 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.116 0.180 -5.984 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.414 -0.571 -6.891 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.920 -2.308 -7.745 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.509 -1.487 -7.106 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.635 -1.802 -4.759 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.675 -2.961 -5.563 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.879 -3.433 -6.200 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.277 -4.124 -3.691 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.343 -5.501 -3.095 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.772 -5.134 -5.372 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.429 -6.052 -4.013 1.00 1.00 H new ATOM 142 N ASP A 79 -13.478 -0.448 -10.316 1.00 1.00 N ATOM 143 CA ASP A 79 -13.660 -1.118 -11.607 1.00 1.00 C ATOM 144 C ASP A 79 -14.310 -2.518 -11.449 1.00 1.00 C ATOM 145 O ASP A 79 -13.695 -3.396 -10.833 1.00 1.00 O ATOM 146 CB ASP A 79 -12.281 -1.284 -12.261 1.00 1.00 C ATOM 147 CG ASP A 79 -12.343 -2.202 -13.488 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.162 -1.939 -14.399 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.611 -3.222 -13.500 1.00 1.00 O ATOM 0 H ASP A 79 -12.506 -0.187 -10.150 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.324 -0.509 -12.220 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -11.898 -0.307 -12.556 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.580 -1.695 -11.534 1.00 1.00 H new ATOM 154 N PRO A 80 -15.505 -2.784 -12.009 1.00 1.00 N ATOM 155 CA PRO A 80 -16.171 -4.080 -11.870 1.00 1.00 C ATOM 156 C PRO A 80 -15.511 -5.210 -12.683 1.00 1.00 C ATOM 157 O PRO A 80 -15.718 -6.385 -12.365 1.00 1.00 O ATOM 158 CB PRO A 80 -17.614 -3.837 -12.321 1.00 1.00 C ATOM 159 CG PRO A 80 -17.488 -2.689 -13.320 1.00 1.00 C ATOM 160 CD PRO A 80 -16.360 -1.850 -12.726 1.00 1.00 C ATOM 0 HA PRO A 80 -16.105 -4.429 -10.840 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.045 -4.725 -12.783 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.257 -3.570 -11.482 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.243 -3.047 -14.320 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.415 -2.121 -13.403 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.804 -1.333 -13.508 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.753 -1.086 -12.055 1.00 1.00 H new ATOM 168 N ALA A 81 -14.730 -4.888 -13.722 1.00 1.00 N ATOM 169 CA ALA A 81 -14.115 -5.878 -14.606 1.00 1.00 C ATOM 170 C ALA A 81 -12.933 -6.633 -13.959 1.00 1.00 C ATOM 171 O ALA A 81 -12.791 -7.841 -14.167 1.00 1.00 O ATOM 172 CB ALA A 81 -13.679 -5.162 -15.891 1.00 1.00 C ATOM 0 H ALA A 81 -14.507 -3.925 -13.972 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.855 -6.648 -14.824 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.216 -5.880 -16.568 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.550 -4.717 -16.373 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -12.961 -4.380 -15.646 1.00 1.00 H new ATOM 178 N THR A 82 -12.106 -5.938 -13.166 1.00 1.00 N ATOM 179 CA THR A 82 -10.853 -6.470 -12.580 1.00 1.00 C ATOM 180 C THR A 82 -10.639 -6.135 -11.095 1.00 1.00 C ATOM 181 O THR A 82 -9.744 -6.701 -10.464 1.00 1.00 O ATOM 182 CB THR A 82 -9.620 -6.046 -13.380 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.382 -4.656 -13.346 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.708 -6.500 -14.830 1.00 1.00 C ATOM 0 H THR A 82 -12.287 -4.969 -12.904 1.00 1.00 H new ATOM 0 HA THR A 82 -10.979 -7.551 -12.640 1.00 1.00 H new ATOM 0 HB THR A 82 -8.781 -6.541 -12.890 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.134 -4.185 -13.761 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.814 -6.180 -15.366 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.784 -7.587 -14.867 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.589 -6.058 -15.297 1.00 1.00 H new ATOM 192 N GLY A 83 -11.445 -5.237 -10.512 1.00 1.00 N ATOM 193 CA GLY A 83 -11.444 -4.930 -9.072 1.00 1.00 C ATOM 194 C GLY A 83 -10.566 -3.742 -8.649 1.00 1.00 C ATOM 195 O GLY A 83 -10.492 -3.459 -7.450 1.00 1.00 O ATOM 0 H GLY A 83 -12.130 -4.692 -11.037 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.469 -4.731 -8.760 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.112 -5.816 -8.530 1.00 1.00 H new ATOM 199 N LYS A 84 -9.906 -3.052 -9.593 1.00 1.00 N ATOM 200 CA LYS A 84 -9.049 -1.869 -9.350 1.00 1.00 C ATOM 201 C LYS A 84 -9.818 -0.723 -8.686 1.00 1.00 C ATOM 202 O LYS A 84 -10.997 -0.537 -8.960 1.00 1.00 O ATOM 203 CB LYS A 84 -8.435 -1.385 -10.673 1.00 1.00 C ATOM 204 CG LYS A 84 -7.474 -2.431 -11.249 1.00 1.00 C ATOM 205 CD LYS A 84 -6.718 -1.870 -12.466 1.00 1.00 C ATOM 206 CE LYS A 84 -5.912 -2.957 -13.194 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.755 -3.739 -14.146 1.00 1.00 N ATOM 0 H LYS A 84 -9.952 -3.306 -10.580 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.259 -2.176 -8.664 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.228 -1.180 -11.392 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.903 -0.448 -10.509 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.762 -2.737 -10.483 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.031 -3.321 -11.541 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.429 -1.421 -13.159 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.045 -1.076 -12.141 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.088 -2.494 -13.737 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.472 -3.633 -12.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -6.253 -4.607 -14.421 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -7.655 -3.989 -13.688 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -6.945 -3.166 -14.993 1.00 1.00 H new ATOM 221 N THR A 85 -9.148 0.088 -7.870 1.00 1.00 N ATOM 222 CA THR A 85 -9.755 1.195 -7.093 1.00 1.00 C ATOM 223 C THR A 85 -9.085 2.551 -7.339 1.00 1.00 C ATOM 224 O THR A 85 -7.911 2.621 -7.712 1.00 1.00 O ATOM 225 CB THR A 85 -9.715 0.903 -5.579 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.414 0.518 -5.180 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.687 -0.202 -5.170 1.00 1.00 C ATOM 0 H THR A 85 -8.143 0.001 -7.719 1.00 1.00 H new ATOM 0 HA THR A 85 -10.785 1.255 -7.444 1.00 1.00 H new ATOM 0 HB THR A 85 -10.011 1.828 -5.084 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.407 0.338 -4.217 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.618 -0.367 -4.095 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.704 0.094 -5.427 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.433 -1.123 -5.696 1.00 1.00 H new ATOM 235 N TRP A 86 -9.832 3.636 -7.100 1.00 1.00 N ATOM 236 CA TRP A 86 -9.325 5.020 -7.094 1.00 1.00 C ATOM 237 C TRP A 86 -10.134 5.901 -6.123 1.00 1.00 C ATOM 238 O TRP A 86 -11.237 5.523 -5.724 1.00 1.00 O ATOM 239 CB TRP A 86 -9.303 5.561 -8.535 1.00 1.00 C ATOM 240 CG TRP A 86 -8.680 6.915 -8.697 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.434 7.266 -8.300 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.269 8.129 -9.254 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.244 8.617 -8.519 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.354 9.207 -9.074 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.505 8.435 -9.853 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.682 10.534 -9.394 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.851 9.763 -10.165 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.958 10.812 -9.907 1.00 1.00 C ATOM 0 H TRP A 86 -10.831 3.578 -6.900 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.300 5.039 -6.723 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.764 4.853 -9.164 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.327 5.603 -8.907 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.702 6.594 -7.877 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.383 9.116 -8.296 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.199 7.638 -10.077 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.964 11.328 -9.248 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.813 9.976 -10.607 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.252 11.833 -10.103 1.00 1.00 H new ATOM 259 N SER A 87 -9.631 7.082 -5.746 1.00 1.00 N ATOM 260 CA SER A 87 -10.186 7.904 -4.645 1.00 1.00 C ATOM 261 C SER A 87 -10.350 9.411 -4.905 1.00 1.00 C ATOM 262 O SER A 87 -10.691 10.155 -3.981 1.00 1.00 O ATOM 263 CB SER A 87 -9.296 7.685 -3.411 1.00 1.00 C ATOM 264 OG SER A 87 -7.977 8.138 -3.686 1.00 1.00 O ATOM 0 H SER A 87 -8.819 7.505 -6.196 1.00 1.00 H new ATOM 0 HA SER A 87 -11.212 7.561 -4.513 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.705 8.223 -2.556 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.280 6.628 -3.145 1.00 1.00 H new ATOM 0 HG SER A 87 -7.412 7.999 -2.897 1.00 1.00 H new ATOM 483 N PHE A 103 -19.210 2.824 -11.891 1.00 1.00 N ATOM 484 CA PHE A 103 -18.348 2.078 -10.958 1.00 1.00 C ATOM 485 C PHE A 103 -18.118 2.856 -9.639 1.00 1.00 C ATOM 486 O PHE A 103 -17.205 2.555 -8.868 1.00 1.00 O ATOM 487 CB PHE A 103 -17.037 1.765 -11.709 1.00 1.00 C ATOM 488 CG PHE A 103 -16.482 2.933 -12.502 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.260 4.165 -11.863 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.300 2.823 -13.892 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.934 5.301 -12.607 1.00 1.00 C ATOM 492 CE2 PHE A 103 -15.927 3.952 -14.638 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.762 5.194 -14.000 1.00 1.00 C ATOM 0 HA PHE A 103 -18.825 1.148 -10.648 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.287 1.440 -10.988 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.210 0.929 -12.387 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.342 4.234 -10.788 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.447 1.873 -14.384 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.815 6.256 -12.117 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -15.767 3.867 -15.703 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.503 6.068 -14.580 1.00 1.00 H new ATOM 503 N LEU A 104 -18.890 3.928 -9.422 1.00 1.00 N ATOM 504 CA LEU A 104 -18.748 4.841 -8.289 1.00 1.00 C ATOM 505 C LEU A 104 -19.211 4.168 -6.986 1.00 1.00 C ATOM 506 O LEU A 104 -20.342 3.681 -6.902 1.00 1.00 O ATOM 507 CB LEU A 104 -19.572 6.105 -8.586 1.00 1.00 C ATOM 508 CG LEU A 104 -19.262 7.260 -7.620 1.00 1.00 C ATOM 509 CD1 LEU A 104 -18.067 8.102 -8.040 1.00 1.00 C ATOM 510 CD2 LEU A 104 -20.473 8.179 -7.475 1.00 1.00 C ATOM 0 H LEU A 104 -19.651 4.188 -10.049 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.701 5.110 -8.153 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.375 6.429 -9.608 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.633 5.863 -8.527 1.00 1.00 H new ATOM 0 HG LEU A 104 -19.017 6.786 -6.670 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -17.908 8.897 -7.312 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -17.178 7.473 -8.090 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -18.257 8.540 -9.020 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -20.234 8.990 -6.787 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -20.734 8.594 -8.449 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -21.317 7.610 -7.085 1.00 1.00 H new