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 180:sc= 0.0627 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 -60:sc= 0.451 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.453 -4.009 -2.294 1.00 0.00 N ATOM 88 CA VAL A 8 -5.389 -5.482 -2.504 1.00 0.00 C ATOM 89 C VAL A 8 -4.776 -6.147 -1.270 1.00 0.00 C ATOM 90 O VAL A 8 -4.328 -5.486 -0.354 1.00 0.00 O ATOM 91 CB VAL A 8 -4.523 -5.779 -3.730 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.157 -5.142 -4.968 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.125 -5.195 -3.519 1.00 0.00 C ATOM 0 HA VAL A 8 -6.394 -5.874 -2.663 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.451 -6.857 -3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.541 -5.353 -5.842 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.154 -5.555 -5.119 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.228 -4.064 -4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.507 -5.406 -4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.199 -4.117 -3.379 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.672 -5.646 -2.636 1.00 0.00 H new ATOM 103 N ALA A 9 -4.753 -7.451 -1.239 1.00 0.00 N ATOM 104 CA ALA A 9 -4.169 -8.159 -0.063 1.00 0.00 C ATOM 105 C ALA A 9 -2.651 -7.967 -0.058 1.00 0.00 C ATOM 106 O ALA A 9 -2.022 -7.886 -1.094 1.00 0.00 O ATOM 107 CB ALA A 9 -4.495 -9.651 -0.153 1.00 0.00 C ATOM 0 H ALA A 9 -5.113 -8.057 -1.976 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.591 -7.751 0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.069 -10.169 0.706 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.576 -9.787 -0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.073 -10.061 -1.070 1.00 0.00 H new ATOM 113 N GLY A 10 -2.057 -7.892 1.102 1.00 0.00 N ATOM 114 CA GLY A 10 -0.581 -7.704 1.172 1.00 0.00 C ATOM 115 C GLY A 10 -0.245 -6.219 1.029 1.00 0.00 C ATOM 116 O GLY A 10 0.905 -5.841 0.913 1.00 0.00 O ATOM 0 H GLY A 10 -2.530 -7.953 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.201 -8.083 2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.094 -8.275 0.382 1.00 0.00 H new ATOM 120 N TYR A 11 -1.237 -5.372 1.037 1.00 0.00 N ATOM 121 CA TYR A 11 -0.976 -3.911 0.901 1.00 0.00 C ATOM 122 C TYR A 11 -1.319 -3.207 2.216 1.00 0.00 C ATOM 123 O TYR A 11 -2.461 -2.884 2.474 1.00 0.00 O ATOM 124 CB TYR A 11 -1.840 -3.340 -0.225 1.00 0.00 C ATOM 125 CG TYR A 11 -1.035 -3.283 -1.500 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.156 -4.324 -1.820 1.00 0.00 C ATOM 127 CD2 TYR A 11 -1.167 -2.188 -2.364 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.591 -4.271 -3.004 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.421 -2.135 -3.548 1.00 0.00 C ATOM 130 CZ TYR A 11 0.459 -3.177 -3.867 1.00 0.00 C ATOM 131 OH TYR A 11 1.194 -3.125 -5.034 1.00 0.00 O ATOM 0 H TYR A 11 -2.219 -5.629 1.132 1.00 0.00 H new ATOM 0 HA TYR A 11 0.076 -3.750 0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.725 -3.960 -0.369 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.190 -2.343 0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.054 -5.168 -1.154 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.845 -1.384 -2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.269 -5.075 -3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.524 -1.291 -4.215 1.00 0.00 H new ATOM 0 HH TYR A 11 0.982 -2.299 -5.517 1.00 0.00 H new ATOM 141 N MET A 12 -0.342 -2.966 3.045 1.00 0.00 N ATOM 142 CA MET A 12 -0.617 -2.281 4.341 1.00 0.00 C ATOM 143 C MET A 12 -1.133 -0.866 4.071 1.00 0.00 C ATOM 144 O MET A 12 -0.711 -0.209 3.141 1.00 0.00 O ATOM 145 CB MET A 12 0.671 -2.205 5.163 1.00 0.00 C ATOM 146 CG MET A 12 0.324 -1.965 6.634 1.00 0.00 C ATOM 147 SD MET A 12 0.730 -3.443 7.598 1.00 0.00 S ATOM 148 CE MET A 12 -0.938 -3.782 8.209 1.00 0.00 C ATOM 0 H MET A 12 0.634 -3.213 2.882 1.00 0.00 H new ATOM 0 HA MET A 12 -1.369 -2.843 4.895 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.237 -3.131 5.058 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.305 -1.400 4.792 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.878 -1.106 7.014 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.736 -1.731 6.735 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.921 -4.671 8.839 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.292 -2.931 8.791 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.608 -3.948 7.365 1.00 0.00 H new ATOM 158 N ARG A 13 -2.042 -0.392 4.877 1.00 0.00 N ATOM 159 CA ARG A 13 -2.584 0.979 4.664 1.00 0.00 C ATOM 160 C ARG A 13 -1.728 1.991 5.432 1.00 0.00 C ATOM 161 O ARG A 13 -1.767 2.055 6.644 1.00 0.00 O ATOM 162 CB ARG A 13 -4.026 1.047 5.172 1.00 0.00 C ATOM 163 CG ARG A 13 -4.707 -0.308 4.966 1.00 0.00 C ATOM 164 CD ARG A 13 -6.190 -0.195 5.326 1.00 0.00 C ATOM 165 NE ARG A 13 -6.432 -0.842 6.646 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.142 -0.204 7.747 1.00 0.00 C ATOM 167 NH1 ARG A 13 -4.896 0.012 8.066 1.00 0.00 N ATOM 168 NH2 ARG A 13 -7.099 0.216 8.528 1.00 0.00 N ATOM 0 H ARG A 13 -2.433 -0.895 5.674 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.563 1.214 3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.038 1.314 6.229 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.573 1.825 4.640 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.597 -0.628 3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.228 -1.066 5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.487 0.853 5.363 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.799 -0.672 4.558 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.824 -1.783 6.689 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.149 -0.318 7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.669 0.511 8.926 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.073 0.046 8.278 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.873 0.715 9.389 1.00 0.00 H new ATOM 182 N THR A 14 -0.958 2.780 4.733 1.00 0.00 N ATOM 183 CA THR A 14 -0.105 3.786 5.425 1.00 0.00 C ATOM 184 C THR A 14 -0.991 4.900 5.993 1.00 0.00 C ATOM 185 O THR A 14 -2.083 5.125 5.509 1.00 0.00 O ATOM 186 CB THR A 14 0.892 4.383 4.428 1.00 0.00 C ATOM 187 OG1 THR A 14 0.197 5.199 3.495 1.00 0.00 O ATOM 188 CG2 THR A 14 1.611 3.256 3.687 1.00 0.00 C ATOM 0 H THR A 14 -0.883 2.771 3.716 1.00 0.00 H new ATOM 0 HA THR A 14 0.440 3.305 6.237 1.00 0.00 H new ATOM 0 HB THR A 14 1.624 4.987 4.964 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.835 5.583 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.321 3.682 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.145 2.632 4.404 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.881 2.650 3.151 1.00 0.00 H new ATOM 196 N PRO A 15 -0.490 5.564 7.002 1.00 0.00 N ATOM 197 CA PRO A 15 -1.213 6.664 7.665 1.00 0.00 C ATOM 198 C PRO A 15 -1.138 7.937 6.817 1.00 0.00 C ATOM 199 O PRO A 15 -1.774 8.929 7.112 1.00 0.00 O ATOM 200 CB PRO A 15 -0.462 6.842 8.988 1.00 0.00 C ATOM 201 CG PRO A 15 0.950 6.248 8.769 1.00 0.00 C ATOM 202 CD PRO A 15 0.840 5.279 7.577 1.00 0.00 C ATOM 0 HA PRO A 15 -2.273 6.457 7.809 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.402 7.895 9.263 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.978 6.329 9.800 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.674 7.036 8.562 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.294 5.726 9.662 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.634 5.450 6.850 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.921 4.241 7.899 1.00 0.00 H new ATOM 210 N ASP A 16 -0.367 7.915 5.765 1.00 0.00 N ATOM 211 CA ASP A 16 -0.256 9.122 4.899 1.00 0.00 C ATOM 212 C ASP A 16 -1.476 9.205 3.979 1.00 0.00 C ATOM 213 O ASP A 16 -1.883 10.271 3.565 1.00 0.00 O ATOM 214 CB ASP A 16 1.017 9.026 4.053 1.00 0.00 C ATOM 215 CG ASP A 16 2.206 9.555 4.857 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.973 10.196 5.867 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.328 9.307 4.448 1.00 0.00 O ATOM 0 H ASP A 16 0.190 7.114 5.468 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.212 10.015 5.523 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.194 7.991 3.760 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.900 9.602 3.135 1.00 0.00 H new ATOM 222 N GLY A 17 -2.062 8.084 3.660 1.00 0.00 N ATOM 223 CA GLY A 17 -3.257 8.095 2.767 1.00 0.00 C ATOM 224 C GLY A 17 -2.943 7.323 1.484 1.00 0.00 C ATOM 225 O GLY A 17 -3.487 7.599 0.433 1.00 0.00 O ATOM 0 H GLY A 17 -1.766 7.161 3.978 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.109 7.644 3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.536 9.121 2.528 1.00 0.00 H new ATOM 229 N ARG A 18 -2.069 6.358 1.562 1.00 0.00 N ATOM 230 CA ARG A 18 -1.721 5.566 0.348 1.00 0.00 C ATOM 231 C ARG A 18 -1.553 4.096 0.733 1.00 0.00 C ATOM 232 O ARG A 18 -2.029 3.656 1.761 1.00 0.00 O ATOM 233 CB ARG A 18 -0.412 6.089 -0.246 1.00 0.00 C ATOM 234 CG ARG A 18 -0.558 7.576 -0.578 1.00 0.00 C ATOM 235 CD ARG A 18 0.405 7.944 -1.708 1.00 0.00 C ATOM 236 NE ARG A 18 1.678 8.458 -1.130 1.00 0.00 N ATOM 237 CZ ARG A 18 2.339 9.402 -1.742 1.00 0.00 C ATOM 238 NH1 ARG A 18 1.705 10.434 -2.228 1.00 0.00 N ATOM 239 NH2 ARG A 18 3.636 9.312 -1.872 1.00 0.00 N ATOM 0 H ARG A 18 -1.580 6.083 2.414 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.518 5.662 -0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.404 5.942 0.461 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.159 5.528 -1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.584 7.794 -0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.347 8.179 0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.602 7.071 -2.330 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.045 8.699 -2.352 1.00 0.00 H new ATOM 0 HE ARG A 18 2.033 8.072 -0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.692 10.503 -2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.222 11.172 -2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.131 8.504 -1.495 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.153 10.050 -2.350 1.00 0.00 H new ATOM 253 N CYS A 19 -0.881 3.330 -0.083 1.00 0.00 N ATOM 254 CA CYS A 19 -0.687 1.890 0.242 1.00 0.00 C ATOM 255 C CYS A 19 0.733 1.465 -0.139 1.00 0.00 C ATOM 256 O CYS A 19 1.337 2.018 -1.037 1.00 0.00 O ATOM 257 CB CYS A 19 -1.698 1.049 -0.538 1.00 0.00 C ATOM 258 SG CYS A 19 -3.104 0.654 0.531 1.00 0.00 S ATOM 0 H CYS A 19 -0.459 3.639 -0.959 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.836 1.738 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.038 1.594 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.228 0.132 -0.893 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.966 -0.059 -0.131 1.00 0.00 H new ATOM 263 N LYS A 20 1.270 0.486 0.536 1.00 0.00 N ATOM 264 CA LYS A 20 2.650 0.024 0.215 1.00 0.00 C ATOM 265 C LYS A 20 2.676 -1.505 0.164 1.00 0.00 C ATOM 266 O LYS A 20 1.920 -2.160 0.854 1.00 0.00 O ATOM 267 CB LYS A 20 3.615 0.513 1.296 1.00 0.00 C ATOM 268 CG LYS A 20 3.139 0.018 2.664 1.00 0.00 C ATOM 269 CD LYS A 20 4.280 0.139 3.677 1.00 0.00 C ATOM 270 CE LYS A 20 4.529 1.615 3.989 1.00 0.00 C ATOM 271 NZ LYS A 20 5.993 1.889 3.955 1.00 0.00 N ATOM 0 H LYS A 20 0.812 -0.015 1.297 1.00 0.00 H new ATOM 0 HA LYS A 20 2.952 0.426 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.621 0.146 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.666 1.602 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.281 0.603 2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.810 -1.019 2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.028 -0.400 4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.186 -0.317 3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.014 2.243 3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.124 1.864 4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.163 2.893 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.473 1.299 4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.366 1.667 3.010 1.00 0.00 H new ATOM 285 N PRO A 21 3.553 -2.029 -0.655 1.00 0.00 N ATOM 286 CA PRO A 21 3.708 -3.484 -0.824 1.00 0.00 C ATOM 287 C PRO A 21 4.500 -4.073 0.347 1.00 0.00 C ATOM 288 O PRO A 21 5.424 -3.465 0.851 1.00 0.00 O ATOM 289 CB PRO A 21 4.497 -3.611 -2.131 1.00 0.00 C ATOM 290 CG PRO A 21 5.228 -2.263 -2.330 1.00 0.00 C ATOM 291 CD PRO A 21 4.466 -1.221 -1.488 1.00 0.00 C ATOM 0 HA PRO A 21 2.758 -4.017 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.209 -4.435 -2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.831 -3.819 -2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.267 -2.335 -2.010 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.238 -1.979 -3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.146 -0.629 -0.875 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.917 -0.523 -2.120 1.00 0.00 H new ATOM 299 N THR A 22 4.147 -5.252 0.783 1.00 0.00 N ATOM 300 CA THR A 22 4.881 -5.876 1.918 1.00 0.00 C ATOM 301 C THR A 22 5.050 -7.373 1.656 1.00 0.00 C ATOM 302 O THR A 22 4.689 -8.200 2.470 1.00 0.00 O ATOM 303 CB THR A 22 4.091 -5.668 3.212 1.00 0.00 C ATOM 304 OG1 THR A 22 4.824 -6.210 4.304 1.00 0.00 O ATOM 305 CG2 THR A 22 2.738 -6.369 3.105 1.00 0.00 C ATOM 0 H THR A 22 3.382 -5.809 0.402 1.00 0.00 H new ATOM 0 HA THR A 22 5.863 -5.413 2.014 1.00 0.00 H new ATOM 0 HB THR A 22 3.932 -4.602 3.374 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.964 -7.169 4.160 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.177 -6.220 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.178 -5.952 2.268 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.893 -7.436 2.943 1.00 0.00 H new