USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 HIS : no HD1:sc=-0.00342 X(o=-0.0034,f=-0.0034) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.0112 (180deg=-0.139) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.921 3.039 4.244 1.00 0.00 N ATOM 145 CA ILE A 9 -2.523 2.044 3.262 1.00 0.00 C ATOM 146 C ILE A 9 -1.512 1.085 3.894 1.00 0.00 C ATOM 147 O ILE A 9 -0.943 0.236 3.209 1.00 0.00 O ATOM 148 CB ILE A 9 -2.016 2.722 1.988 1.00 0.00 C ATOM 149 CG1 ILE A 9 -2.786 2.233 0.762 1.00 0.00 C ATOM 150 CG2 ILE A 9 -0.506 2.531 1.830 1.00 0.00 C ATOM 151 CD1 ILE A 9 -2.233 0.896 0.263 1.00 0.00 C ATOM 0 HA ILE A 9 -3.381 1.445 2.956 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.199 3.793 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.841 2.124 1.011 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.721 2.976 -0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.171 3.022 0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.008 2.968 2.687 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.278 1.467 1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.799 0.571 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.184 1.015 -0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.322 0.149 1.051 1.00 0.00 H new ATOM 163 N VAL A 10 -1.317 1.254 5.194 1.00 0.00 N ATOM 164 CA VAL A 10 -0.384 0.414 5.926 1.00 0.00 C ATOM 165 C VAL A 10 -1.049 -0.927 6.240 1.00 0.00 C ATOM 166 O VAL A 10 -0.463 -1.984 6.012 1.00 0.00 O ATOM 167 CB VAL A 10 0.108 1.146 7.177 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.790 0.177 8.145 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.042 2.299 6.806 1.00 0.00 C ATOM 0 H VAL A 10 -1.789 1.960 5.759 1.00 0.00 H new ATOM 0 HA VAL A 10 0.498 0.205 5.320 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.761 1.569 7.682 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.131 0.722 9.026 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.082 -0.594 8.447 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.644 -0.288 7.653 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.377 2.802 7.713 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.906 1.909 6.267 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.510 3.009 6.173 1.00 0.00 H new ATOM 179 N HIS A 11 -2.265 -0.841 6.760 1.00 0.00 N ATOM 180 CA HIS A 11 -3.017 -2.034 7.108 1.00 0.00 C ATOM 181 C HIS A 11 -3.348 -2.820 5.837 1.00 0.00 C ATOM 182 O HIS A 11 -3.458 -4.045 5.872 1.00 0.00 O ATOM 183 CB HIS A 11 -4.261 -1.674 7.923 1.00 0.00 C ATOM 184 CG HIS A 11 -3.977 -0.802 9.122 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.088 -1.164 10.120 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.472 0.419 9.473 1.00 0.00 C ATOM 187 CE1 HIS A 11 -3.058 -0.197 11.025 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.918 0.782 10.623 1.00 0.00 N ATOM 0 H HIS A 11 -2.748 0.037 6.949 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.411 -2.678 7.745 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.972 -1.162 7.275 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.741 -2.593 8.260 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.193 0.994 8.910 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.458 -0.186 11.923 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.105 1.651 11.124 1.00 0.00 H new ATOM 196 N VAL A 12 -3.498 -2.084 4.747 1.00 0.00 N ATOM 197 CA VAL A 12 -3.814 -2.697 3.468 1.00 0.00 C ATOM 198 C VAL A 12 -2.599 -3.479 2.967 1.00 0.00 C ATOM 199 O VAL A 12 -2.642 -4.705 2.867 1.00 0.00 O ATOM 200 CB VAL A 12 -4.288 -1.630 2.479 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.986 -2.268 1.276 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.199 -0.611 3.165 1.00 0.00 C ATOM 0 H VAL A 12 -3.407 -1.068 4.722 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.634 -3.407 3.577 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.409 -1.099 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.313 -1.487 0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.292 -2.935 0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.851 -2.837 1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.521 0.136 2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.072 -1.120 3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.654 -0.121 3.972 1.00 0.00 H new ATOM 212 N GLY A 13 -1.542 -2.739 2.666 1.00 0.00 N ATOM 213 CA GLY A 13 -0.316 -3.348 2.178 1.00 0.00 C ATOM 214 C GLY A 13 0.066 -4.564 3.024 1.00 0.00 C ATOM 215 O GLY A 13 0.521 -5.576 2.492 1.00 0.00 O ATOM 0 H GLY A 13 -1.509 -1.723 2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.444 -3.649 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.492 -2.616 2.201 1.00 0.00 H new ATOM 219 N LYS A 14 -0.131 -4.424 4.326 1.00 0.00 N ATOM 220 CA LYS A 14 0.188 -5.499 5.251 1.00 0.00 C ATOM 221 C LYS A 14 -0.775 -6.665 5.022 1.00 0.00 C ATOM 222 O LYS A 14 -0.384 -7.827 5.123 1.00 0.00 O ATOM 223 CB LYS A 14 0.196 -4.982 6.691 1.00 0.00 C ATOM 224 CG LYS A 14 1.541 -4.339 7.035 1.00 0.00 C ATOM 225 CD LYS A 14 1.343 -2.974 7.697 1.00 0.00 C ATOM 226 CE LYS A 14 2.282 -2.803 8.892 1.00 0.00 C ATOM 227 NZ LYS A 14 1.860 -3.675 10.012 1.00 0.00 N ATOM 0 H LYS A 14 -0.507 -3.583 4.763 1.00 0.00 H new ATOM 0 HA LYS A 14 1.194 -5.875 5.066 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.604 -4.254 6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.004 -5.805 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.101 -4.993 7.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.136 -4.225 6.129 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.526 -2.183 6.970 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.309 -2.872 8.025 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.303 -3.047 8.598 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.284 -1.762 9.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.268 -3.321 10.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.822 -3.672 10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.193 -4.645 9.841 1.00 0.00 H new ATOM 240 N THR A 15 -2.016 -6.315 4.717 1.00 0.00 N ATOM 241 CA THR A 15 -3.039 -7.319 4.472 1.00 0.00 C ATOM 242 C THR A 15 -2.619 -8.239 3.325 1.00 0.00 C ATOM 243 O THR A 15 -2.503 -9.450 3.507 1.00 0.00 O ATOM 244 CB THR A 15 -4.362 -6.593 4.218 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.321 -7.358 4.941 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.818 -6.703 2.761 1.00 0.00 C ATOM 0 H THR A 15 -2.337 -5.350 4.634 1.00 0.00 H new ATOM 0 HA THR A 15 -3.170 -7.970 5.336 1.00 0.00 H new ATOM 0 HB THR A 15 -4.258 -5.542 4.488 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.208 -6.957 4.833 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.761 -6.171 2.634 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.063 -6.264 2.109 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.955 -7.753 2.501 1.00 0.00 H new ATOM 254 N ILE A 16 -2.403 -7.629 2.169 1.00 0.00 N ATOM 255 CA ILE A 16 -1.999 -8.378 0.991 1.00 0.00 C ATOM 256 C ILE A 16 -0.810 -9.274 1.345 1.00 0.00 C ATOM 257 O ILE A 16 -0.869 -10.490 1.169 1.00 0.00 O ATOM 258 CB ILE A 16 -1.728 -7.432 -0.180 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.836 -6.383 -0.304 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.529 -8.211 -1.480 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.396 -5.048 0.301 1.00 0.00 C ATOM 0 H ILE A 16 -2.500 -6.624 2.023 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.806 -9.032 0.661 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.799 -6.898 0.020 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.094 -6.243 -1.354 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.735 -6.737 0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.338 -7.514 -2.296 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.680 -8.886 -1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.427 -8.789 -1.699 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.201 -4.320 0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.162 -5.186 1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.511 -4.685 -0.222 1.00 0.00 H new ATOM 273 N HIS A 17 0.243 -8.638 1.839 1.00 0.00 N ATOM 274 CA HIS A 17 1.445 -9.361 2.219 1.00 0.00 C ATOM 275 C HIS A 17 1.091 -10.439 3.246 1.00 0.00 C ATOM 276 O HIS A 17 1.862 -11.372 3.463 1.00 0.00 O ATOM 277 CB HIS A 17 2.523 -8.399 2.719 1.00 0.00 C ATOM 278 CG HIS A 17 2.897 -7.327 1.724 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.408 -6.097 2.102 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.832 -7.312 0.362 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.635 -5.383 1.010 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.276 -6.138 -0.069 1.00 0.00 N ATOM 0 H HIS A 17 0.288 -7.629 1.985 1.00 0.00 H new ATOM 0 HA HIS A 17 1.864 -9.862 1.346 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.175 -7.924 3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.415 -8.970 2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.478 -8.120 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.034 -4.380 0.979 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.339 -5.848 -1.045 1.00 0.00 H new ATOM 290 N ARG A 18 -0.077 -10.275 3.850 1.00 0.00 N ATOM 291 CA ARG A 18 -0.543 -11.223 4.849 1.00 0.00 C ATOM 292 C ARG A 18 -1.201 -12.426 4.172 1.00 0.00 C ATOM 293 O ARG A 18 -1.237 -13.518 4.738 1.00 0.00 O ATOM 294 CB ARG A 18 -1.547 -10.569 5.802 1.00 0.00 C ATOM 295 CG ARG A 18 -1.070 -10.670 7.252 1.00 0.00 C ATOM 296 CD ARG A 18 -2.054 -9.981 8.201 1.00 0.00 C ATOM 297 NE ARG A 18 -2.364 -10.871 9.342 1.00 0.00 N ATOM 298 CZ ARG A 18 -1.513 -11.123 10.359 1.00 0.00 C ATOM 299 NH1 ARG A 18 -0.289 -10.554 10.385 1.00 0.00 N ATOM 300 NH2 ARG A 18 -1.895 -11.936 11.326 1.00 0.00 N ATOM 0 H ARG A 18 -0.715 -9.500 3.667 1.00 0.00 H new ATOM 0 HA ARG A 18 0.323 -11.554 5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.682 -9.522 5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.519 -11.052 5.700 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.963 -11.718 7.531 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.085 -10.212 7.348 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.628 -9.046 8.564 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.970 -9.728 7.667 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.278 -11.322 9.361 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.001 -9.928 9.632 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.348 -10.750 11.157 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.821 -12.363 11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.264 -12.137 12.102 1.00 0.00 H new ATOM 313 N LEU A 19 -1.705 -12.187 2.971 1.00 0.00 N ATOM 314 CA LEU A 19 -2.361 -13.238 2.210 1.00 0.00 C ATOM 315 C LEU A 19 -1.552 -13.524 0.943 1.00 0.00 C ATOM 316 O LEU A 19 -1.971 -14.319 0.102 1.00 0.00 O ATOM 317 CB LEU A 19 -3.820 -12.872 1.939 1.00 0.00 C ATOM 318 CG LEU A 19 -4.871 -13.761 2.608 1.00 0.00 C ATOM 319 CD1 LEU A 19 -6.218 -13.042 2.702 1.00 0.00 C ATOM 320 CD2 LEU A 19 -4.988 -15.107 1.890 1.00 0.00 C ATOM 0 H LEU A 19 -1.673 -11.280 2.505 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.391 -14.163 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.982 -11.844 2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.986 -12.896 0.862 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.545 -13.967 3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.947 -13.696 3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.104 -12.132 3.291 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.564 -12.785 1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.741 -15.719 2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.279 -14.942 0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.027 -15.620 1.920 1.00 0.00 H new ATOM 332 N VAL A 20 -0.409 -12.863 0.848 1.00 0.00 N ATOM 333 CA VAL A 20 0.463 -13.037 -0.303 1.00 0.00 C ATOM 334 C VAL A 20 0.702 -14.530 -0.535 1.00 0.00 C ATOM 335 O VAL A 20 0.440 -15.043 -1.621 1.00 0.00 O ATOM 336 CB VAL A 20 1.758 -12.248 -0.103 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.426 -12.619 1.223 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.715 -12.458 -1.278 1.00 0.00 C ATOM 0 H VAL A 20 -0.065 -12.206 1.548 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.008 -12.640 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 20 1.503 -11.189 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.345 -12.044 1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.749 -12.394 2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.661 -13.683 1.227 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.628 -11.886 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.961 -13.517 -1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.240 -12.121 -2.199 1.00 0.00 H new