USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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= -3.12! K(o=-3.1!,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ -126:sc= -0.0164 (180deg=-0.314) USER MOD Single : A 15 THR OG1 : rot 39:sc= -1.5! USER MOD Single : A 17 HIS : no HD1:sc= -4.26! C(o=-4.3!,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 189 N HIS A 11 -1.055 1.473 5.580 1.00 0.00 N ATOM 190 CA HIS A 11 -2.064 0.792 6.442 1.00 0.00 C ATOM 191 C HIS A 11 -2.716 -0.359 5.672 1.00 0.00 C ATOM 192 O HIS A 11 -2.144 -1.423 5.547 1.00 0.00 O ATOM 193 CB HIS A 11 -3.082 1.877 6.799 1.00 0.00 C ATOM 194 CG HIS A 11 -4.083 1.327 7.779 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.538 2.065 8.860 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.722 0.114 7.858 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.412 1.298 9.537 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.561 0.098 8.968 1.00 0.00 N ATOM 0 HA HIS A 11 -1.625 0.354 7.339 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.573 2.740 7.229 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.591 2.223 5.899 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.593 -0.703 7.164 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.930 1.614 10.431 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.161 -0.666 9.280 1.00 0.00 H new ATOM 206 N VAL A 12 -3.897 -0.173 5.150 1.00 0.00 N ATOM 207 CA VAL A 12 -4.526 -1.290 4.396 1.00 0.00 C ATOM 208 C VAL A 12 -3.539 -1.822 3.367 1.00 0.00 C ATOM 209 O VAL A 12 -3.638 -2.951 2.929 1.00 0.00 O ATOM 210 CB VAL A 12 -5.771 -0.723 3.720 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.924 -0.752 4.718 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.519 0.716 3.256 1.00 0.00 C ATOM 0 H VAL A 12 -4.443 0.686 5.211 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.799 -2.117 5.051 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.018 -1.326 2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.822 -0.349 4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.108 -1.780 5.031 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.667 -0.148 5.588 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.417 1.106 2.776 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.269 1.337 4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.692 0.730 2.546 1.00 0.00 H new ATOM 222 N GLY A 13 -2.563 -1.033 2.994 1.00 0.00 N ATOM 223 CA GLY A 13 -1.551 -1.533 2.021 1.00 0.00 C ATOM 224 C GLY A 13 -1.153 -2.930 2.484 1.00 0.00 C ATOM 225 O GLY A 13 -0.985 -3.845 1.702 1.00 0.00 O ATOM 0 H GLY A 13 -2.426 -0.076 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.964 -1.562 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.684 -0.873 1.991 1.00 0.00 H new ATOM 229 N LYS A 14 -1.059 -3.098 3.776 1.00 0.00 N ATOM 230 CA LYS A 14 -0.736 -4.433 4.339 1.00 0.00 C ATOM 231 C LYS A 14 -2.021 -5.263 4.382 1.00 0.00 C ATOM 232 O LYS A 14 -2.010 -6.463 4.194 1.00 0.00 O ATOM 233 CB LYS A 14 -0.219 -4.159 5.751 1.00 0.00 C ATOM 234 CG LYS A 14 1.234 -4.616 5.858 1.00 0.00 C ATOM 235 CD LYS A 14 2.145 -3.582 5.194 1.00 0.00 C ATOM 236 CE LYS A 14 3.587 -4.092 5.197 1.00 0.00 C ATOM 237 NZ LYS A 14 3.646 -5.090 4.093 1.00 0.00 N ATOM 0 H LYS A 14 -1.194 -2.360 4.467 1.00 0.00 H new ATOM 0 HA LYS A 14 0.000 -4.982 3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.295 -3.096 5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.832 -4.685 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.511 -4.741 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.357 -5.587 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.816 -3.396 4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.083 -2.633 5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.294 -3.279 5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.843 -4.547 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.012 -5.992 4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.692 -5.235 3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.275 -4.740 3.342 1.00 0.00 H new ATOM 251 N THR A 15 -3.136 -4.620 4.622 1.00 0.00 N ATOM 252 CA THR A 15 -4.427 -5.364 4.667 1.00 0.00 C ATOM 253 C THR A 15 -4.563 -6.228 3.411 1.00 0.00 C ATOM 254 O THR A 15 -4.274 -7.407 3.424 1.00 0.00 O ATOM 255 CB THR A 15 -5.526 -4.301 4.706 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.608 -3.758 6.017 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.860 -4.950 4.337 1.00 0.00 C ATOM 0 H THR A 15 -3.206 -3.616 4.788 1.00 0.00 H new ATOM 0 HA THR A 15 -4.488 -6.024 5.532 1.00 0.00 H new ATOM 0 HB THR A 15 -5.297 -3.504 3.998 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.706 -3.660 6.387 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.649 -4.199 4.362 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.794 -5.373 3.335 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.089 -5.741 5.051 1.00 0.00 H new ATOM 265 N ILE A 16 -4.996 -5.649 2.323 1.00 0.00 N ATOM 266 CA ILE A 16 -5.138 -6.440 1.072 1.00 0.00 C ATOM 267 C ILE A 16 -3.888 -7.296 0.869 1.00 0.00 C ATOM 268 O ILE A 16 -3.937 -8.358 0.280 1.00 0.00 O ATOM 269 CB ILE A 16 -5.280 -5.403 -0.043 1.00 0.00 C ATOM 270 CG1 ILE A 16 -4.061 -4.478 -0.039 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.546 -4.577 0.187 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.807 -3.962 -1.456 1.00 0.00 C ATOM 0 H ILE A 16 -5.256 -4.666 2.249 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.992 -7.117 1.093 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.347 -5.912 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.228 -3.641 0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.185 -5.015 0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.647 -3.838 -0.608 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.415 -5.235 0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.479 -4.069 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.939 -3.303 -1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.621 -4.804 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.680 -3.410 -1.804 1.00 0.00 H new ATOM 284 N HIS A 17 -2.768 -6.847 1.369 1.00 0.00 N ATOM 285 CA HIS A 17 -1.520 -7.640 1.224 1.00 0.00 C ATOM 286 C HIS A 17 -1.602 -8.863 2.127 1.00 0.00 C ATOM 287 O HIS A 17 -1.091 -9.917 1.809 1.00 0.00 O ATOM 288 CB HIS A 17 -0.396 -6.705 1.673 1.00 0.00 C ATOM 289 CG HIS A 17 0.885 -7.484 1.797 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.068 -7.058 1.212 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.184 -8.662 2.434 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.015 -7.967 1.507 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.530 -8.965 2.251 1.00 0.00 N ATOM 0 H HIS A 17 -2.667 -5.965 1.871 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.356 -7.993 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.273 -5.895 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.650 -6.247 2.629 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.482 -9.263 2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.043 -7.898 1.182 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.037 -9.775 2.608 1.00 0.00 H new ATOM 301 N ARG A 18 -2.253 -8.737 3.249 1.00 0.00 N ATOM 302 CA ARG A 18 -2.368 -9.906 4.159 1.00 0.00 C ATOM 303 C ARG A 18 -3.275 -10.957 3.527 1.00 0.00 C ATOM 304 O ARG A 18 -3.308 -12.098 3.943 1.00 0.00 O ATOM 305 CB ARG A 18 -2.990 -9.361 5.441 1.00 0.00 C ATOM 306 CG ARG A 18 -3.087 -10.490 6.463 1.00 0.00 C ATOM 307 CD ARG A 18 -4.332 -11.334 6.174 1.00 0.00 C ATOM 308 NE ARG A 18 -5.209 -11.146 7.362 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.203 -11.965 7.576 1.00 0.00 C ATOM 310 NH1 ARG A 18 -7.128 -12.118 6.669 1.00 0.00 N ATOM 311 NH2 ARG A 18 -6.270 -12.629 8.696 1.00 0.00 N ATOM 0 H ARG A 18 -2.706 -7.882 3.572 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.406 -10.379 4.353 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.384 -8.546 5.837 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.979 -8.953 5.236 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.194 -11.113 6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.139 -10.079 7.471 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.828 -11.005 5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.074 -12.384 6.036 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.033 -10.377 8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.074 -11.598 5.793 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.905 -12.758 6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.546 -12.508 9.404 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.046 -13.269 8.864 1.00 0.00 H new ATOM 325 N LEU A 19 -4.011 -10.580 2.520 1.00 0.00 N ATOM 326 CA LEU A 19 -4.914 -11.559 1.858 1.00 0.00 C ATOM 327 C LEU A 19 -4.149 -12.332 0.790 1.00 0.00 C ATOM 328 O LEU A 19 -4.115 -13.547 0.787 1.00 0.00 O ATOM 329 CB LEU A 19 -6.020 -10.713 1.230 1.00 0.00 C ATOM 330 CG LEU A 19 -7.333 -10.948 1.977 1.00 0.00 C ATOM 331 CD1 LEU A 19 -8.480 -10.294 1.206 1.00 0.00 C ATOM 332 CD2 LEU A 19 -7.588 -12.452 2.094 1.00 0.00 C ATOM 0 H LEU A 19 -4.026 -9.638 2.128 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.316 -12.295 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.751 -9.657 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.137 -10.973 0.178 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.270 -10.511 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.417 -10.461 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.297 -9.223 1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.545 -10.732 0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.524 -12.622 2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.653 -12.889 1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.769 -12.918 2.642 1.00 0.00 H new ATOM 344 N VAL A 20 -3.530 -11.634 -0.110 1.00 0.00 N ATOM 345 CA VAL A 20 -2.752 -12.329 -1.180 1.00 0.00 C ATOM 346 C VAL A 20 -1.876 -13.395 -0.534 1.00 0.00 C ATOM 347 O VAL A 20 -1.731 -14.492 -1.034 1.00 0.00 O ATOM 348 CB VAL A 20 -1.869 -11.256 -1.853 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.592 -9.920 -1.872 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.558 -11.083 -1.077 1.00 0.00 C ATOM 0 H VAL A 20 -3.524 -10.615 -0.158 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.403 -12.807 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.658 -11.582 -2.872 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.960 -9.171 -2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.523 -10.018 -2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.813 -9.611 -0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.055 -10.324 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.778 -10.773 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.017 -12.029 -1.060 1.00 0.00 H new ATOM 360 N THR A 21 -1.277 -13.057 0.571 1.00 0.00 N ATOM 361 CA THR A 21 -0.391 -14.022 1.253 1.00 0.00 C ATOM 362 C THR A 21 -1.215 -15.005 2.085 1.00 0.00 C ATOM 363 O THR A 21 -1.114 -16.207 1.928 1.00 0.00 O ATOM 364 CB THR A 21 0.507 -13.172 2.154 1.00 0.00 C ATOM 365 OG1 THR A 21 1.439 -12.459 1.354 1.00 0.00 O ATOM 366 CG2 THR A 21 1.258 -14.077 3.132 1.00 0.00 C ATOM 0 H THR A 21 -1.366 -12.150 1.029 1.00 0.00 H new ATOM 0 HA THR A 21 0.189 -14.617 0.547 1.00 0.00 H new ATOM 0 HB THR A 21 -0.106 -12.466 2.715 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.014 -11.913 1.930 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.897 -13.469 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.542 -14.622 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.871 -14.785 2.575 1.00 0.00 H new ATOM 374 N GLY A 22 -2.030 -14.501 2.967 1.00 0.00 N ATOM 375 CA GLY A 22 -2.865 -15.399 3.813 1.00 0.00 C ATOM 376 C GLY A 22 -2.135 -15.688 5.126 1.00 0.00 C ATOM 377 O GLY A 22 -1.574 -16.765 5.245 1.00 0.00 O ATOM 378 OXT GLY A 22 -2.150 -14.827 5.991 1.00 0.00 O ATOM 0 H GLY A 22 -2.155 -13.504 3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.829 -14.932 4.016 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.067 -16.331 3.284 1.00 0.00 H new