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= -0.0261 USER MOD Single : A 82 THR OG1 : rot -41:sc= 1.29 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 -12.930 6.072 -3.659 1.00 1.00 N ATOM 76 CA LYS A 76 -14.060 6.793 -4.285 1.00 1.00 C ATOM 77 C LYS A 76 -14.687 6.018 -5.456 1.00 1.00 C ATOM 78 O LYS A 76 -15.882 6.145 -5.704 1.00 1.00 O ATOM 79 CB LYS A 76 -13.593 8.212 -4.664 1.00 1.00 C ATOM 80 CG LYS A 76 -14.718 9.116 -5.194 1.00 1.00 C ATOM 81 CD LYS A 76 -14.247 10.575 -5.316 1.00 1.00 C ATOM 82 CE LYS A 76 -15.292 11.422 -6.055 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.908 12.863 -6.104 1.00 1.00 N ATOM 0 HA LYS A 76 -14.873 6.880 -3.564 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.144 8.682 -3.789 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.813 8.137 -5.421 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.050 8.755 -6.168 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.577 9.063 -4.525 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.071 10.990 -4.323 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.297 10.612 -5.850 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.413 11.044 -7.070 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.258 11.320 -5.560 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.640 13.400 -6.611 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.817 13.231 -5.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -13.999 12.963 -6.599 1.00 1.00 H new ATOM 97 N TYR A 77 -13.917 5.149 -6.116 1.00 1.00 N ATOM 98 CA TYR A 77 -14.334 4.380 -7.294 1.00 1.00 C ATOM 99 C TYR A 77 -13.801 2.940 -7.230 1.00 1.00 C ATOM 100 O TYR A 77 -12.713 2.712 -6.697 1.00 1.00 O ATOM 101 CB TYR A 77 -13.790 5.057 -8.568 1.00 1.00 C ATOM 102 CG TYR A 77 -13.999 6.553 -8.711 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.105 7.441 -8.088 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.013 7.064 -9.545 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.230 8.830 -8.280 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.120 8.452 -9.768 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.235 9.342 -9.124 1.00 1.00 C ATOM 108 OH TYR A 77 -14.335 10.687 -9.317 1.00 1.00 O ATOM 0 H TYR A 77 -12.955 4.954 -5.837 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.423 4.351 -7.314 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.719 4.860 -8.622 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.247 4.570 -9.429 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.317 7.055 -7.458 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.712 6.389 -10.016 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.553 9.506 -7.778 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.880 8.834 -10.433 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.079 10.876 -9.927 1.00 1.00 H new ATOM 118 N ARG A 78 -14.512 1.987 -7.849 1.00 1.00 N ATOM 119 CA ARG A 78 -14.078 0.597 -8.063 1.00 1.00 C ATOM 120 C ARG A 78 -14.535 0.082 -9.436 1.00 1.00 C ATOM 121 O ARG A 78 -15.731 0.008 -9.710 1.00 1.00 O ATOM 122 CB ARG A 78 -14.608 -0.311 -6.933 1.00 1.00 C ATOM 123 CG ARG A 78 -13.987 -1.719 -7.025 1.00 1.00 C ATOM 124 CD ARG A 78 -14.539 -2.708 -5.991 1.00 1.00 C ATOM 125 NE ARG A 78 -14.215 -2.331 -4.598 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.178 -2.728 -3.876 1.00 1.00 C ATOM 127 NH1 ARG A 78 -12.168 -3.376 -4.381 1.00 1.00 N ATOM 128 NH2 ARG A 78 -13.133 -2.463 -2.602 1.00 1.00 N ATOM 0 H ARG A 78 -15.441 2.169 -8.229 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.988 0.573 -8.044 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.374 0.132 -5.965 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.694 -0.383 -6.997 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.161 -2.118 -8.024 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.908 -1.639 -6.897 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -15.621 -2.773 -6.101 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.137 -3.700 -6.195 1.00 1.00 H new ATOM 0 HE ARG A 78 -14.865 -1.692 -4.141 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -12.152 -3.600 -5.376 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -11.393 -3.660 -3.782 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -13.896 -1.950 -2.161 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.335 -2.768 -2.045 1.00 1.00 H new ATOM 142 N ASP A 79 -13.583 -0.310 -10.274 1.00 1.00 N ATOM 143 CA ASP A 79 -13.810 -0.939 -11.578 1.00 1.00 C ATOM 144 C ASP A 79 -14.507 -2.312 -11.426 1.00 1.00 C ATOM 145 O ASP A 79 -13.922 -3.214 -10.818 1.00 1.00 O ATOM 146 CB ASP A 79 -12.457 -1.138 -12.267 1.00 1.00 C ATOM 147 CG ASP A 79 -12.602 -2.000 -13.527 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.377 -1.622 -14.438 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.986 -3.091 -13.564 1.00 1.00 O ATOM 0 H ASP A 79 -12.592 -0.196 -10.060 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.457 -0.292 -12.170 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.034 -0.169 -12.532 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.760 -1.612 -11.576 1.00 1.00 H new ATOM 154 N PRO A 80 -15.719 -2.532 -11.977 1.00 1.00 N ATOM 155 CA PRO A 80 -16.433 -3.803 -11.823 1.00 1.00 C ATOM 156 C PRO A 80 -15.808 -4.971 -12.608 1.00 1.00 C ATOM 157 O PRO A 80 -16.050 -6.131 -12.266 1.00 1.00 O ATOM 158 CB PRO A 80 -17.866 -3.516 -12.287 1.00 1.00 C ATOM 159 CG PRO A 80 -17.695 -2.376 -13.290 1.00 1.00 C ATOM 160 CD PRO A 80 -16.545 -1.573 -12.691 1.00 1.00 C ATOM 0 HA PRO A 80 -16.386 -4.137 -10.787 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.321 -4.392 -12.749 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.507 -3.225 -11.455 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.455 -2.746 -14.287 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.602 -1.778 -13.382 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.973 -1.069 -13.470 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.917 -0.800 -12.018 1.00 1.00 H new ATOM 168 N ALA A 81 -15.007 -4.697 -13.647 1.00 1.00 N ATOM 169 CA ALA A 81 -14.399 -5.725 -14.495 1.00 1.00 C ATOM 170 C ALA A 81 -13.217 -6.463 -13.824 1.00 1.00 C ATOM 171 O ALA A 81 -12.993 -7.642 -14.110 1.00 1.00 O ATOM 172 CB ALA A 81 -13.970 -5.071 -15.813 1.00 1.00 C ATOM 0 H ALA A 81 -14.762 -3.746 -13.923 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.146 -6.498 -14.676 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.514 -5.821 -16.460 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.842 -4.646 -16.309 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.248 -4.281 -15.609 1.00 1.00 H new ATOM 178 N THR A 82 -12.481 -5.803 -12.919 1.00 1.00 N ATOM 179 CA THR A 82 -11.262 -6.337 -12.271 1.00 1.00 C ATOM 180 C THR A 82 -11.221 -6.191 -10.744 1.00 1.00 C ATOM 181 O THR A 82 -10.435 -6.871 -10.083 1.00 1.00 O ATOM 182 CB THR A 82 -9.993 -5.699 -12.836 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.929 -4.323 -12.554 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.866 -5.934 -14.335 1.00 1.00 C ATOM 0 H THR A 82 -12.717 -4.861 -12.606 1.00 1.00 H new ATOM 0 HA THR A 82 -11.303 -7.402 -12.500 1.00 1.00 H new ATOM 0 HB THR A 82 -9.153 -6.186 -12.340 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.815 -3.922 -12.677 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.952 -5.466 -14.701 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.830 -7.005 -14.534 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.725 -5.499 -14.846 1.00 1.00 H new ATOM 192 N GLY A 83 -12.051 -5.317 -10.162 1.00 1.00 N ATOM 193 CA GLY A 83 -12.102 -5.027 -8.724 1.00 1.00 C ATOM 194 C GLY A 83 -11.142 -3.923 -8.254 1.00 1.00 C ATOM 195 O GLY A 83 -11.178 -3.568 -7.072 1.00 1.00 O ATOM 0 H GLY A 83 -12.728 -4.774 -10.697 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -13.120 -4.739 -8.462 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.878 -5.942 -8.175 1.00 1.00 H new ATOM 199 N LYS A 84 -10.297 -3.381 -9.147 1.00 1.00 N ATOM 200 CA LYS A 84 -9.344 -2.280 -8.889 1.00 1.00 C ATOM 201 C LYS A 84 -10.046 -0.990 -8.454 1.00 1.00 C ATOM 202 O LYS A 84 -11.171 -0.727 -8.864 1.00 1.00 O ATOM 203 CB LYS A 84 -8.501 -2.032 -10.152 1.00 1.00 C ATOM 204 CG LYS A 84 -7.522 -3.192 -10.379 1.00 1.00 C ATOM 205 CD LYS A 84 -6.683 -2.969 -11.647 1.00 1.00 C ATOM 206 CE LYS A 84 -5.768 -4.159 -11.979 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.647 -4.320 -11.009 1.00 1.00 N ATOM 0 H LYS A 84 -10.255 -3.710 -10.111 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.700 -2.581 -8.063 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.155 -1.925 -11.018 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.950 -1.097 -10.051 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.863 -3.290 -9.516 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.075 -4.127 -10.465 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.350 -2.784 -12.489 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.074 -2.074 -11.520 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -6.361 -5.073 -11.995 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.359 -4.027 -12.981 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.065 -5.137 -11.284 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -4.061 -3.461 -11.010 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.032 -4.475 -10.056 1.00 1.00 H new ATOM 221 N THR A 85 -9.374 -0.172 -7.645 1.00 1.00 N ATOM 222 CA THR A 85 -9.945 1.034 -7.002 1.00 1.00 C ATOM 223 C THR A 85 -9.169 2.321 -7.299 1.00 1.00 C ATOM 224 O THR A 85 -7.998 2.291 -7.692 1.00 1.00 O ATOM 225 CB THR A 85 -10.034 0.866 -5.473 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.786 0.453 -4.950 1.00 1.00 O ATOM 227 CG2 THR A 85 -11.082 -0.165 -5.066 1.00 1.00 C ATOM 0 H THR A 85 -8.394 -0.324 -7.406 1.00 1.00 H new ATOM 0 HA THR A 85 -10.940 1.133 -7.436 1.00 1.00 H new ATOM 0 HB THR A 85 -10.320 1.838 -5.070 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.856 0.352 -3.978 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.108 -0.248 -3.979 1.00 1.00 H new ATOM 0 HG22 THR A 85 -12.061 0.148 -5.429 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.827 -1.133 -5.498 1.00 1.00 H new ATOM 235 N TRP A 86 -9.827 3.465 -7.076 1.00 1.00 N ATOM 236 CA TRP A 86 -9.228 4.807 -7.102 1.00 1.00 C ATOM 237 C TRP A 86 -9.929 5.735 -6.091 1.00 1.00 C ATOM 238 O TRP A 86 -11.016 5.407 -5.612 1.00 1.00 O ATOM 239 CB TRP A 86 -9.249 5.343 -8.541 1.00 1.00 C ATOM 240 CG TRP A 86 -8.541 6.647 -8.740 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.245 6.895 -8.447 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.083 7.912 -9.221 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.968 8.228 -8.667 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.069 8.910 -9.131 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.345 8.326 -9.689 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.309 10.259 -9.432 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.607 9.680 -9.962 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.603 10.645 -9.819 1.00 1.00 C ATOM 0 H TRP A 86 -10.825 3.484 -6.865 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.185 4.762 -6.789 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.798 4.598 -9.197 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.286 5.458 -8.855 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.535 6.161 -8.095 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.057 8.657 -8.505 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.123 7.593 -9.840 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.514 10.987 -9.367 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.593 9.979 -10.285 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.823 11.686 -10.006 1.00 1.00 H new ATOM 259 N SER A 87 -9.352 6.898 -5.773 1.00 1.00 N ATOM 260 CA SER A 87 -9.785 7.758 -4.652 1.00 1.00 C ATOM 261 C SER A 87 -9.982 9.256 -4.933 1.00 1.00 C ATOM 262 O SER A 87 -10.336 9.995 -4.011 1.00 1.00 O ATOM 263 CB SER A 87 -8.750 7.599 -3.528 1.00 1.00 C ATOM 264 OG SER A 87 -7.474 8.021 -3.991 1.00 1.00 O ATOM 0 H SER A 87 -8.560 7.279 -6.290 1.00 1.00 H new ATOM 0 HA SER A 87 -10.788 7.412 -4.401 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.047 8.189 -2.661 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.705 6.559 -3.206 1.00 1.00 H new ATOM 0 HG SER A 87 -6.816 7.920 -3.272 1.00 1.00 H new ATOM 483 N PHE A 103 -18.981 3.091 -11.966 1.00 1.00 N ATOM 484 CA PHE A 103 -17.947 2.568 -11.056 1.00 1.00 C ATOM 485 C PHE A 103 -17.696 3.434 -9.803 1.00 1.00 C ATOM 486 O PHE A 103 -16.879 3.060 -8.964 1.00 1.00 O ATOM 487 CB PHE A 103 -16.670 2.252 -11.858 1.00 1.00 C ATOM 488 CG PHE A 103 -16.334 3.259 -12.930 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.832 4.517 -12.565 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.600 2.971 -14.283 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.607 5.490 -13.546 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.385 3.955 -15.264 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.894 5.216 -14.895 1.00 1.00 C ATOM 0 HA PHE A 103 -18.325 1.639 -10.629 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.830 2.184 -11.166 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.781 1.272 -12.321 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.619 4.735 -11.529 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.968 1.996 -14.566 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.211 6.455 -13.266 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.598 3.740 -16.301 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.737 5.976 -15.646 1.00 1.00 H new ATOM 503 N LEU A 104 -18.371 4.577 -9.630 1.00 1.00 N ATOM 504 CA LEU A 104 -18.368 5.331 -8.362 1.00 1.00 C ATOM 505 C LEU A 104 -18.893 4.436 -7.227 1.00 1.00 C ATOM 506 O LEU A 104 -19.901 3.747 -7.400 1.00 1.00 O ATOM 507 CB LEU A 104 -19.259 6.584 -8.485 1.00 1.00 C ATOM 508 CG LEU A 104 -18.487 7.851 -8.885 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.457 8.948 -9.321 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.655 8.400 -7.720 1.00 1.00 C ATOM 0 H LEU A 104 -18.935 5.008 -10.362 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.347 5.642 -8.139 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.038 6.395 -9.224 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.759 6.759 -7.532 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.824 7.571 -9.704 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.896 9.839 -9.601 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.038 8.601 -10.175 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.130 9.187 -8.498 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.124 9.296 -8.042 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.314 8.648 -6.888 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.935 7.647 -7.400 1.00 1.00 H new