USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -91:sc= 1.38 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -48:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.066 -3.813 -1.211 1.00 0.00 N ATOM 88 CA VAL A 8 -5.051 -5.093 -1.972 1.00 0.00 C ATOM 89 C VAL A 8 -4.721 -6.245 -1.022 1.00 0.00 C ATOM 90 O VAL A 8 -4.651 -6.073 0.179 1.00 0.00 O ATOM 91 CB VAL A 8 -3.991 -5.022 -3.075 1.00 0.00 C ATOM 92 CG1 VAL A 8 -4.386 -5.951 -4.225 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.893 -3.588 -3.595 1.00 0.00 C ATOM 0 HA VAL A 8 -6.030 -5.259 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.027 -5.332 -2.671 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.631 -5.900 -5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.459 -6.975 -3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.350 -5.641 -4.628 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.139 -3.536 -4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.858 -3.280 -3.998 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.612 -2.923 -2.778 1.00 0.00 H new ATOM 103 N ALA A 9 -4.516 -7.422 -1.550 1.00 0.00 N ATOM 104 CA ALA A 9 -4.190 -8.583 -0.676 1.00 0.00 C ATOM 105 C ALA A 9 -2.704 -8.543 -0.308 1.00 0.00 C ATOM 106 O ALA A 9 -1.843 -8.538 -1.164 1.00 0.00 O ATOM 107 CB ALA A 9 -4.499 -9.884 -1.420 1.00 0.00 C ATOM 0 H ALA A 9 -4.560 -7.628 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.790 -8.534 0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.261 -10.734 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.557 -9.912 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.900 -9.934 -2.329 1.00 0.00 H new ATOM 113 N GLY A 10 -2.399 -8.513 0.962 1.00 0.00 N ATOM 114 CA GLY A 10 -0.970 -8.474 1.383 1.00 0.00 C ATOM 115 C GLY A 10 -0.468 -7.027 1.366 1.00 0.00 C ATOM 116 O GLY A 10 0.691 -6.761 1.612 1.00 0.00 O ATOM 0 H GLY A 10 -3.077 -8.514 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.864 -8.895 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.366 -9.087 0.713 1.00 0.00 H new ATOM 120 N TYR A 11 -1.330 -6.089 1.073 1.00 0.00 N ATOM 121 CA TYR A 11 -0.897 -4.664 1.039 1.00 0.00 C ATOM 122 C TYR A 11 -1.129 -4.025 2.412 1.00 0.00 C ATOM 123 O TYR A 11 -2.037 -4.391 3.132 1.00 0.00 O ATOM 124 CB TYR A 11 -1.711 -3.913 -0.016 1.00 0.00 C ATOM 125 CG TYR A 11 -0.897 -3.777 -1.281 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.773 -4.866 -2.154 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.266 -2.564 -1.584 1.00 0.00 C ATOM 128 CE1 TYR A 11 -0.020 -4.742 -3.326 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.487 -2.440 -2.757 1.00 0.00 C ATOM 130 CZ TYR A 11 0.611 -3.529 -3.629 1.00 0.00 C ATOM 131 OH TYR A 11 1.353 -3.406 -4.786 1.00 0.00 O ATOM 0 H TYR A 11 -2.314 -6.249 0.856 1.00 0.00 H new ATOM 0 HA TYR A 11 0.163 -4.611 0.790 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.638 -4.448 -0.224 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.989 -2.927 0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.259 -5.802 -1.922 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.361 -1.724 -0.912 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.075 -5.582 -3.998 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.973 -1.504 -2.990 1.00 0.00 H new ATOM 0 HH TYR A 11 1.721 -2.500 -4.844 1.00 0.00 H new ATOM 141 N MET A 12 -0.318 -3.070 2.777 1.00 0.00 N ATOM 142 CA MET A 12 -0.498 -2.405 4.099 1.00 0.00 C ATOM 143 C MET A 12 -1.017 -0.981 3.883 1.00 0.00 C ATOM 144 O MET A 12 -0.761 -0.365 2.868 1.00 0.00 O ATOM 145 CB MET A 12 0.845 -2.353 4.834 1.00 0.00 C ATOM 146 CG MET A 12 0.602 -2.114 6.325 1.00 0.00 C ATOM 147 SD MET A 12 0.187 -3.682 7.128 1.00 0.00 S ATOM 148 CE MET A 12 1.464 -3.628 8.409 1.00 0.00 C ATOM 0 H MET A 12 0.461 -2.722 2.218 1.00 0.00 H new ATOM 0 HA MET A 12 -1.215 -2.969 4.696 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.388 -3.287 4.688 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.466 -1.556 4.424 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.491 -1.682 6.785 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.208 -1.397 6.462 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.391 -4.518 9.033 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.448 -3.593 7.941 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.324 -2.740 9.025 1.00 0.00 H new ATOM 158 N ARG A 13 -1.750 -0.455 4.827 1.00 0.00 N ATOM 159 CA ARG A 13 -2.287 0.927 4.669 1.00 0.00 C ATOM 160 C ARG A 13 -1.394 1.919 5.418 1.00 0.00 C ATOM 161 O ARG A 13 -0.630 1.548 6.286 1.00 0.00 O ATOM 162 CB ARG A 13 -3.707 0.987 5.237 1.00 0.00 C ATOM 163 CG ARG A 13 -3.661 0.797 6.755 1.00 0.00 C ATOM 164 CD ARG A 13 -4.983 1.267 7.365 1.00 0.00 C ATOM 165 NE ARG A 13 -5.253 0.504 8.615 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.413 0.605 9.204 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.216 1.588 8.903 1.00 0.00 N ATOM 168 NH2 ARG A 13 -6.772 -0.280 10.094 1.00 0.00 N ATOM 0 H ARG A 13 -2.000 -0.921 5.699 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.304 1.189 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.167 1.945 4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.325 0.213 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.489 -0.252 6.996 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.831 1.362 7.179 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.937 2.334 7.581 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.796 1.120 6.654 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.531 -0.098 9.011 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.937 2.279 8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.122 1.666 9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.146 -1.050 10.329 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.679 -0.201 10.555 1.00 0.00 H new ATOM 182 N THR A 14 -1.488 3.180 5.090 1.00 0.00 N ATOM 183 CA THR A 14 -0.649 4.197 5.783 1.00 0.00 C ATOM 184 C THR A 14 -1.549 5.300 6.347 1.00 0.00 C ATOM 185 O THR A 14 -2.665 5.474 5.900 1.00 0.00 O ATOM 186 CB THR A 14 0.343 4.807 4.788 1.00 0.00 C ATOM 187 OG1 THR A 14 -0.372 5.417 3.723 1.00 0.00 O ATOM 188 CG2 THR A 14 1.251 3.708 4.230 1.00 0.00 C ATOM 0 H THR A 14 -2.111 3.549 4.371 1.00 0.00 H new ATOM 0 HA THR A 14 -0.100 3.722 6.596 1.00 0.00 H new ATOM 0 HB THR A 14 0.952 5.556 5.295 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.500 4.767 3.000 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.956 4.143 3.522 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.799 3.239 5.047 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.645 2.958 3.723 1.00 0.00 H new ATOM 196 N PRO A 15 -1.035 6.011 7.317 1.00 0.00 N ATOM 197 CA PRO A 15 -1.769 7.107 7.973 1.00 0.00 C ATOM 198 C PRO A 15 -1.757 8.364 7.097 1.00 0.00 C ATOM 199 O PRO A 15 -2.487 9.305 7.337 1.00 0.00 O ATOM 200 CB PRO A 15 -0.987 7.339 9.268 1.00 0.00 C ATOM 201 CG PRO A 15 0.436 6.783 9.024 1.00 0.00 C ATOM 202 CD PRO A 15 0.325 5.788 7.851 1.00 0.00 C ATOM 0 HA PRO A 15 -2.819 6.872 8.149 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.952 8.400 9.516 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.464 6.831 10.106 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.131 7.588 8.785 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.817 6.288 9.917 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.086 5.977 7.094 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.458 4.760 8.187 1.00 0.00 H new ATOM 210 N ASP A 16 -0.937 8.386 6.084 1.00 0.00 N ATOM 211 CA ASP A 16 -0.884 9.583 5.197 1.00 0.00 C ATOM 212 C ASP A 16 -1.925 9.441 4.085 1.00 0.00 C ATOM 213 O ASP A 16 -2.773 10.293 3.902 1.00 0.00 O ATOM 214 CB ASP A 16 0.510 9.697 4.577 1.00 0.00 C ATOM 215 CG ASP A 16 1.318 10.759 5.325 1.00 0.00 C ATOM 216 OD1 ASP A 16 0.811 11.278 6.306 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.430 11.035 4.905 1.00 0.00 O ATOM 0 H ASP A 16 -0.302 7.629 5.831 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.097 10.478 5.782 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.021 8.735 4.626 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.430 9.962 3.523 1.00 0.00 H new ATOM 222 N GLY A 17 -1.871 8.371 3.341 1.00 0.00 N ATOM 223 CA GLY A 17 -2.858 8.173 2.243 1.00 0.00 C ATOM 224 C GLY A 17 -2.179 7.461 1.073 1.00 0.00 C ATOM 225 O GLY A 17 -2.104 7.979 -0.025 1.00 0.00 O ATOM 0 H GLY A 17 -1.185 7.624 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.703 7.585 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.254 9.135 1.917 1.00 0.00 H new ATOM 229 N ARG A 18 -1.682 6.275 1.296 1.00 0.00 N ATOM 230 CA ARG A 18 -1.005 5.531 0.197 1.00 0.00 C ATOM 231 C ARG A 18 -0.899 4.051 0.571 1.00 0.00 C ATOM 232 O ARG A 18 -0.952 3.687 1.728 1.00 0.00 O ATOM 233 CB ARG A 18 0.399 6.103 -0.014 1.00 0.00 C ATOM 234 CG ARG A 18 0.969 5.591 -1.338 1.00 0.00 C ATOM 235 CD ARG A 18 1.546 6.763 -2.133 1.00 0.00 C ATOM 236 NE ARG A 18 2.625 7.417 -1.340 1.00 0.00 N ATOM 237 CZ ARG A 18 3.128 8.557 -1.734 1.00 0.00 C ATOM 238 NH1 ARG A 18 2.542 9.239 -2.679 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.221 9.012 -1.183 1.00 0.00 N ATOM 0 H ARG A 18 -1.716 5.789 2.192 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.584 5.633 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.362 7.192 -0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.049 5.811 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.745 4.849 -1.149 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.188 5.096 -1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.942 6.410 -3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.760 7.483 -2.362 1.00 0.00 H new ATOM 0 HE ARG A 18 2.971 6.974 -0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.690 8.883 -3.112 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.936 10.129 -2.985 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.681 8.478 -0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.615 9.902 -1.490 1.00 0.00 H new ATOM 253 N CYS A 19 -0.747 3.195 -0.401 1.00 0.00 N ATOM 254 CA CYS A 19 -0.633 1.741 -0.102 1.00 0.00 C ATOM 255 C CYS A 19 0.804 1.282 -0.358 1.00 0.00 C ATOM 256 O CYS A 19 1.454 1.734 -1.280 1.00 0.00 O ATOM 257 CB CYS A 19 -1.588 0.956 -1.005 1.00 0.00 C ATOM 258 SG CYS A 19 -3.172 1.823 -1.107 1.00 0.00 S ATOM 0 H CYS A 19 -0.697 3.440 -1.390 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.893 1.563 0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.157 0.846 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.736 -0.049 -0.609 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.982 1.158 -1.876 1.00 0.00 H new ATOM 263 N LYS A 20 1.310 0.391 0.452 1.00 0.00 N ATOM 264 CA LYS A 20 2.707 -0.088 0.250 1.00 0.00 C ATOM 265 C LYS A 20 2.716 -1.620 0.179 1.00 0.00 C ATOM 266 O LYS A 20 2.024 -2.274 0.933 1.00 0.00 O ATOM 267 CB LYS A 20 3.574 0.371 1.423 1.00 0.00 C ATOM 268 CG LYS A 20 4.085 1.790 1.159 1.00 0.00 C ATOM 269 CD LYS A 20 5.070 2.189 2.261 1.00 0.00 C ATOM 270 CE LYS A 20 5.404 3.676 2.132 1.00 0.00 C ATOM 271 NZ LYS A 20 6.874 3.840 1.950 1.00 0.00 N ATOM 0 H LYS A 20 0.818 -0.025 1.243 1.00 0.00 H new ATOM 0 HA LYS A 20 3.102 0.322 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.996 0.348 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.414 -0.310 1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.573 1.837 0.185 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.250 2.490 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.638 1.986 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.979 1.593 2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.871 4.107 1.284 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.075 4.212 3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.102 4.851 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.372 3.443 2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.175 3.341 1.089 1.00 0.00 H new ATOM 285 N PRO A 21 3.503 -2.146 -0.726 1.00 0.00 N ATOM 286 CA PRO A 21 3.625 -3.603 -0.919 1.00 0.00 C ATOM 287 C PRO A 21 4.547 -4.210 0.144 1.00 0.00 C ATOM 288 O PRO A 21 5.719 -3.897 0.213 1.00 0.00 O ATOM 289 CB PRO A 21 4.249 -3.728 -2.312 1.00 0.00 C ATOM 290 CG PRO A 21 4.966 -2.385 -2.590 1.00 0.00 C ATOM 291 CD PRO A 21 4.339 -1.346 -1.643 1.00 0.00 C ATOM 0 HA PRO A 21 2.673 -4.127 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.953 -4.559 -2.349 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.485 -3.923 -3.064 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.038 -2.474 -2.412 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.839 -2.087 -3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.103 -0.789 -1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.742 -0.617 -2.191 1.00 0.00 H new ATOM 299 N THR A 22 4.027 -5.077 0.969 1.00 0.00 N ATOM 300 CA THR A 22 4.877 -5.704 2.022 1.00 0.00 C ATOM 301 C THR A 22 5.153 -7.160 1.648 1.00 0.00 C ATOM 302 O THR A 22 5.293 -8.016 2.497 1.00 0.00 O ATOM 303 CB THR A 22 4.146 -5.654 3.365 1.00 0.00 C ATOM 304 OG1 THR A 22 4.967 -6.235 4.371 1.00 0.00 O ATOM 305 CG2 THR A 22 2.830 -6.427 3.263 1.00 0.00 C ATOM 0 H THR A 22 3.053 -5.378 0.960 1.00 0.00 H new ATOM 0 HA THR A 22 5.819 -5.161 2.101 1.00 0.00 H new ATOM 0 HB THR A 22 3.933 -4.617 3.625 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.318 -7.092 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.311 -6.390 4.221 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.203 -5.978 2.493 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.037 -7.465 3.002 1.00 0.00 H new