USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 150 TYR OH : rot 175:sc= 0.856 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 16.606 1.644 -0.331 1.00 0.00 N ATOM 90 CA TRP A 144 16.370 1.226 1.072 1.00 0.00 C ATOM 91 C TRP A 144 17.154 -0.043 1.455 1.00 0.00 C ATOM 92 O TRP A 144 16.929 -1.110 0.880 1.00 0.00 O ATOM 93 CB TRP A 144 14.853 0.994 1.277 1.00 0.00 C ATOM 94 CG TRP A 144 14.503 0.994 2.748 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.441 -0.104 3.540 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.172 2.129 3.605 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.077 0.287 4.818 1.00 0.00 N ATOM 98 CE2 TRP A 144 13.898 1.649 4.906 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.079 3.512 3.375 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.538 2.507 5.946 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.719 4.386 4.422 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.445 3.882 5.705 1.00 0.00 C ATOM 0 HA TRP A 144 16.729 2.023 1.723 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.289 1.773 0.765 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.562 0.044 0.830 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.642 -1.118 3.226 1.00 0.00 H new ATOM 0 HE1 TRP A 144 13.956 -0.357 5.600 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.284 3.908 2.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.333 2.112 6.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.654 5.448 4.237 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.164 4.554 6.502 1.00 0.00 H new ATOM 113 N VAL A 145 18.041 0.091 2.464 1.00 0.00 N ATOM 114 CA VAL A 145 18.838 -1.035 2.988 1.00 0.00 C ATOM 115 C VAL A 145 18.356 -1.330 4.420 1.00 0.00 C ATOM 116 O VAL A 145 18.218 -0.399 5.224 1.00 0.00 O ATOM 117 CB VAL A 145 20.370 -0.679 2.944 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.690 0.605 3.775 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.241 -1.881 3.451 1.00 0.00 C ATOM 0 H VAL A 145 18.223 0.977 2.935 1.00 0.00 H new ATOM 0 HA VAL A 145 18.703 -1.927 2.376 1.00 0.00 H new ATOM 0 HB VAL A 145 20.622 -0.478 1.903 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.758 0.818 3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.131 1.449 3.371 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.405 0.446 4.815 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.296 -1.609 3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 145 20.967 -2.121 4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.066 -2.750 2.817 1.00 0.00 H new ATOM 129 N GLU A 146 18.072 -2.608 4.727 1.00 0.00 N ATOM 130 CA GLU A 146 17.579 -3.003 6.064 1.00 0.00 C ATOM 131 C GLU A 146 18.580 -3.934 6.777 1.00 0.00 C ATOM 132 O GLU A 146 18.758 -5.087 6.386 1.00 0.00 O ATOM 133 CB GLU A 146 16.171 -3.673 5.937 1.00 0.00 C ATOM 134 CG GLU A 146 16.173 -4.872 4.935 1.00 0.00 C ATOM 135 CD GLU A 146 14.736 -5.360 4.681 1.00 0.00 C ATOM 136 OE1 GLU A 146 14.147 -4.933 3.698 1.00 0.00 O ATOM 137 OE2 GLU A 146 14.247 -6.147 5.476 1.00 0.00 O ATOM 0 H GLU A 146 18.174 -3.384 4.073 1.00 0.00 H new ATOM 0 HA GLU A 146 17.482 -2.107 6.677 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.848 -4.022 6.918 1.00 0.00 H new ATOM 0 HB3 GLU A 146 15.445 -2.929 5.608 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.632 -4.568 3.994 1.00 0.00 H new ATOM 0 HG3 GLU A 146 16.776 -5.688 5.335 1.00 0.00 H new ATOM 144 N ALA A 147 19.219 -3.405 7.838 1.00 0.00 N ATOM 145 CA ALA A 147 20.197 -4.153 8.651 1.00 0.00 C ATOM 146 C ALA A 147 19.750 -4.095 10.121 1.00 0.00 C ATOM 147 O ALA A 147 19.041 -3.169 10.519 1.00 0.00 O ATOM 148 CB ALA A 147 21.603 -3.545 8.463 1.00 0.00 C ATOM 0 H ALA A 147 19.072 -2.447 8.156 1.00 0.00 H new ATOM 0 HA ALA A 147 20.244 -5.196 8.336 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.323 -4.100 9.065 1.00 0.00 H new ATOM 0 HB2 ALA A 147 21.887 -3.603 7.412 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.594 -2.502 8.779 1.00 0.00 H new ATOM 154 N VAL A 148 20.121 -5.111 10.911 1.00 0.00 N ATOM 155 CA VAL A 148 19.693 -5.219 12.318 1.00 0.00 C ATOM 156 C VAL A 148 20.041 -3.985 13.169 1.00 0.00 C ATOM 157 O VAL A 148 19.231 -3.576 14.009 1.00 0.00 O ATOM 158 CB VAL A 148 20.332 -6.510 12.945 1.00 0.00 C ATOM 159 CG1 VAL A 148 19.845 -7.782 12.174 1.00 0.00 C ATOM 160 CG2 VAL A 148 21.900 -6.438 12.895 1.00 0.00 C ATOM 0 H VAL A 148 20.720 -5.876 10.600 1.00 0.00 H new ATOM 0 HA VAL A 148 18.605 -5.282 12.320 1.00 0.00 H new ATOM 0 HB VAL A 148 20.016 -6.572 13.986 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.294 -8.671 12.617 1.00 0.00 H new ATOM 0 HG12 VAL A 148 18.759 -7.853 12.239 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.142 -7.709 11.128 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.320 -7.343 13.335 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.227 -6.352 11.859 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.242 -5.569 13.457 1.00 0.00 H new ATOM 170 N ALA A 149 21.231 -3.407 12.971 1.00 0.00 N ATOM 171 CA ALA A 149 21.646 -2.234 13.761 1.00 0.00 C ATOM 172 C ALA A 149 21.359 -0.924 13.012 1.00 0.00 C ATOM 173 O ALA A 149 21.172 0.122 13.640 1.00 0.00 O ATOM 174 CB ALA A 149 23.167 -2.345 14.037 1.00 0.00 C ATOM 0 H ALA A 149 21.916 -3.722 12.284 1.00 0.00 H new ATOM 0 HA ALA A 149 21.081 -2.218 14.693 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.494 -1.485 14.621 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.370 -3.260 14.593 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.708 -2.368 13.091 1.00 0.00 H new ATOM 180 N TYR A 150 21.317 -1.002 11.667 1.00 0.00 N ATOM 181 CA TYR A 150 21.039 0.171 10.811 1.00 0.00 C ATOM 182 C TYR A 150 19.758 -0.033 9.984 1.00 0.00 C ATOM 183 O TYR A 150 19.653 -1.010 9.242 1.00 0.00 O ATOM 184 CB TYR A 150 22.252 0.466 9.887 1.00 0.00 C ATOM 185 CG TYR A 150 22.028 1.794 9.133 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.199 3.026 9.803 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.633 1.796 7.775 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.979 4.235 9.125 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.419 3.010 7.108 1.00 0.00 C ATOM 190 CZ TYR A 150 21.592 4.225 7.781 1.00 0.00 C ATOM 191 OH TYR A 150 21.375 5.418 7.120 1.00 0.00 O ATOM 0 H TYR A 150 21.472 -1.866 11.148 1.00 0.00 H new ATOM 0 HA TYR A 150 20.879 1.033 11.459 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.165 0.524 10.479 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.384 -0.349 9.175 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.500 3.037 10.840 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.496 0.861 7.252 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.109 5.174 9.642 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.119 3.008 6.070 1.00 0.00 H new ATOM 0 HH TYR A 150 21.191 5.239 6.174 1.00 0.00 H new ATOM 201 N VAL A 151 18.820 0.920 10.074 1.00 0.00 N ATOM 202 CA VAL A 151 17.573 0.880 9.289 1.00 0.00 C ATOM 203 C VAL A 151 17.384 2.269 8.672 1.00 0.00 C ATOM 204 O VAL A 151 17.287 3.261 9.399 1.00 0.00 O ATOM 205 CB VAL A 151 16.357 0.498 10.205 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.033 0.390 9.369 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.637 -0.864 10.927 1.00 0.00 C ATOM 0 H VAL A 151 18.900 1.733 10.685 1.00 0.00 H new ATOM 0 HA VAL A 151 17.630 0.123 8.507 1.00 0.00 H new ATOM 0 HB VAL A 151 16.232 1.286 10.948 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.207 0.124 10.029 1.00 0.00 H new ATOM 0 HG12 VAL A 151 14.824 1.348 8.893 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.148 -0.378 8.604 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.788 -1.121 11.560 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.785 -1.647 10.183 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.533 -0.773 11.541 1.00 0.00 H new ATOM 217 N GLY A 152 17.353 2.331 7.330 1.00 0.00 N ATOM 218 CA GLY A 152 17.203 3.604 6.611 1.00 0.00 C ATOM 219 C GLY A 152 17.932 3.546 5.262 1.00 0.00 C ATOM 220 O GLY A 152 18.440 2.488 4.891 1.00 0.00 O ATOM 0 H GLY A 152 17.430 1.515 6.723 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.146 3.816 6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.604 4.419 7.214 1.00 0.00 H new ATOM 224 N PRO A 153 18.004 4.654 4.516 1.00 0.00 N ATOM 225 CA PRO A 153 18.708 4.692 3.183 1.00 0.00 C ATOM 226 C PRO A 153 20.234 4.544 3.324 1.00 0.00 C ATOM 227 O PRO A 153 20.809 4.849 4.368 1.00 0.00 O ATOM 228 CB PRO A 153 18.318 6.071 2.596 1.00 0.00 C ATOM 229 CG PRO A 153 18.026 6.926 3.793 1.00 0.00 C ATOM 230 CD PRO A 153 17.421 5.981 4.846 1.00 0.00 C ATOM 0 HA PRO A 153 18.414 3.863 2.540 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.127 6.490 1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.448 5.992 1.944 1.00 0.00 H new ATOM 0 HG2 PRO A 153 18.934 7.398 4.167 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.331 7.727 3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.682 6.291 5.858 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.333 5.964 4.789 1.00 0.00 H new ATOM 238 N ASP A 154 20.861 4.062 2.245 1.00 0.00 N ATOM 239 CA ASP A 154 22.312 3.828 2.167 1.00 0.00 C ATOM 240 C ASP A 154 23.123 5.129 2.273 1.00 0.00 C ATOM 241 O ASP A 154 22.878 6.090 1.540 1.00 0.00 O ATOM 242 CB ASP A 154 22.598 3.136 0.808 1.00 0.00 C ATOM 243 CG ASP A 154 24.064 2.739 0.636 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.363 2.096 -0.358 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.859 3.069 1.492 1.00 0.00 O ATOM 0 H ASP A 154 20.368 3.819 1.386 1.00 0.00 H new ATOM 0 HA ASP A 154 22.617 3.204 3.007 1.00 0.00 H new ATOM 0 HB2 ASP A 154 21.974 2.247 0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.312 3.807 -0.002 1.00 0.00 H new ATOM 250 N ARG A 155 24.086 5.128 3.200 1.00 0.00 N ATOM 251 CA ARG A 155 24.962 6.288 3.444 1.00 0.00 C ATOM 252 C ARG A 155 26.071 6.381 2.374 1.00 0.00 C ATOM 253 O ARG A 155 26.888 7.305 2.407 1.00 0.00 O ATOM 254 CB ARG A 155 25.581 6.165 4.871 1.00 0.00 C ATOM 255 CG ARG A 155 24.471 6.264 5.972 1.00 0.00 C ATOM 256 CD ARG A 155 25.053 6.035 7.400 1.00 0.00 C ATOM 257 NE ARG A 155 25.246 4.594 7.673 1.00 0.00 N ATOM 258 CZ ARG A 155 25.541 4.136 8.902 1.00 0.00 C ATOM 259 NH1 ARG A 155 25.747 4.964 9.895 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.628 2.856 9.103 1.00 0.00 N ATOM 0 H ARG A 155 24.283 4.329 3.802 1.00 0.00 H new ATOM 0 HA ARG A 155 24.371 7.202 3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.107 5.215 4.963 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.319 6.953 5.021 1.00 0.00 H new ATOM 0 HG2 ARG A 155 23.998 7.245 5.925 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.694 5.526 5.773 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.005 6.557 7.496 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.379 6.462 8.143 1.00 0.00 H new ATOM 0 HE ARG A 155 25.152 3.928 6.906 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.684 5.970 9.741 1.00 0.00 H new ATOM 0 HH12 ARG A 155 25.970 4.603 10.822 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.473 2.207 8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 155 25.851 2.500 10.032 1.00 0.00 H new ATOM 274 N ARG A 156 26.085 5.418 1.434 1.00 0.00 N ATOM 275 CA ARG A 156 27.089 5.375 0.343 1.00 0.00 C ATOM 276 C ARG A 156 26.558 6.098 -0.905 1.00 0.00 C ATOM 277 O ARG A 156 25.422 5.873 -1.329 1.00 0.00 O ATOM 278 CB ARG A 156 27.428 3.893 -0.005 1.00 0.00 C ATOM 279 CG ARG A 156 28.002 3.161 1.255 1.00 0.00 C ATOM 280 CD ARG A 156 28.230 1.650 0.999 1.00 0.00 C ATOM 281 NE ARG A 156 28.536 0.988 2.278 1.00 0.00 N ATOM 282 CZ ARG A 156 28.758 -0.327 2.383 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.830 -1.084 1.319 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.905 -0.847 3.567 1.00 0.00 N ATOM 0 H ARG A 156 25.411 4.653 1.404 1.00 0.00 H new ATOM 0 HA ARG A 156 27.994 5.882 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.533 3.380 -0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.154 3.859 -0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.945 3.625 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.314 3.287 2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.342 1.206 0.548 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.050 1.507 0.295 1.00 0.00 H new ATOM 0 HE ARG A 156 28.581 1.558 3.123 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.716 -0.673 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.000 -2.085 1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.850 -0.254 4.395 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.075 -1.848 3.667 1.00 0.00 H new ATOM 298 N ARG A 157 27.402 6.973 -1.474 1.00 0.00 N ATOM 299 CA ARG A 157 27.067 7.760 -2.668 1.00 0.00 C ATOM 300 C ARG A 157 28.364 8.156 -3.394 1.00 0.00 C ATOM 301 O ARG A 157 28.329 8.569 -4.557 1.00 0.00 O ATOM 302 CB ARG A 157 26.259 9.020 -2.233 1.00 0.00 C ATOM 303 CG ARG A 157 25.664 9.792 -3.456 1.00 0.00 C ATOM 304 CD ARG A 157 24.703 10.918 -2.979 1.00 0.00 C ATOM 305 NE ARG A 157 23.558 10.331 -2.261 1.00 0.00 N ATOM 306 CZ ARG A 157 22.631 11.078 -1.640 1.00 0.00 C ATOM 307 NH1 ARG A 157 22.710 12.384 -1.649 1.00 0.00 N ATOM 308 NH2 ARG A 157 21.643 10.495 -1.018 1.00 0.00 N ATOM 0 H ARG A 157 28.340 7.154 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 157 26.455 7.174 -3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.450 8.719 -1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 157 26.908 9.687 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.471 10.223 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.127 9.099 -4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 157 25.236 11.610 -2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 157 24.350 11.493 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 157 23.466 9.316 -2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 157 23.482 12.845 -2.131 1.00 0.00 H new ATOM 0 HH12 ARG A 157 22.000 12.941 -1.174 1.00 0.00 H new ATOM 0 HH21 ARG A 157 21.578 9.477 -1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 157 20.936 11.057 -0.544 1.00 0.00 H new ATOM 322 N PHE A 158 29.505 7.975 -2.707 1.00 0.00 N ATOM 323 CA PHE A 158 30.846 8.254 -3.258 1.00 0.00 C ATOM 324 C PHE A 158 31.615 6.929 -3.371 1.00 0.00 C ATOM 325 O PHE A 158 31.417 6.046 -2.531 1.00 0.00 O ATOM 326 CB PHE A 158 31.601 9.231 -2.313 1.00 0.00 C ATOM 327 CG PHE A 158 32.699 9.999 -3.076 1.00 0.00 C ATOM 328 CD1 PHE A 158 34.068 9.692 -2.887 1.00 0.00 C ATOM 329 CD2 PHE A 158 32.339 11.026 -3.976 1.00 0.00 C ATOM 330 CE1 PHE A 158 35.053 10.405 -3.589 1.00 0.00 C ATOM 331 CE2 PHE A 158 33.331 11.734 -4.674 1.00 0.00 C ATOM 332 CZ PHE A 158 34.686 11.423 -4.481 1.00 0.00 C ATOM 0 H PHE A 158 29.525 7.629 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 158 30.761 8.713 -4.243 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.896 9.937 -1.875 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.047 8.674 -1.489 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.355 8.908 -2.202 1.00 0.00 H new ATOM 0 HD2 PHE A 158 31.297 11.268 -4.128 1.00 0.00 H new ATOM 0 HE1 PHE A 158 36.096 10.169 -3.442 1.00 0.00 H new ATOM 0 HE2 PHE A 158 33.051 12.519 -5.361 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.447 11.968 -5.020 1.00 0.00 H new