USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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= -3.28! K(o=-3.3!,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -140:sc= -1.54! USER MOD Single : A 17 HIS : no HD1:sc= -4.32! 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 -1.256 1.559 5.516 1.00 0.00 N ATOM 190 CA HIS A 11 -2.224 0.820 6.375 1.00 0.00 C ATOM 191 C HIS A 11 -2.838 -0.346 5.600 1.00 0.00 C ATOM 192 O HIS A 11 -2.227 -1.386 5.455 1.00 0.00 O ATOM 193 CB HIS A 11 -3.283 1.856 6.755 1.00 0.00 C ATOM 194 CG HIS A 11 -4.292 1.234 7.681 1.00 0.00 C ATOM 195 ND1 HIS A 11 -5.014 1.984 8.597 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.714 -0.063 7.846 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.823 1.142 9.263 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.680 -0.119 8.845 1.00 0.00 N ATOM 0 HA HIS A 11 -1.754 0.386 7.258 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.811 2.712 7.238 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.779 2.229 5.859 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.350 -0.911 7.285 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.506 1.448 10.042 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.173 -0.945 9.185 1.00 0.00 H new ATOM 206 N VAL A 12 -4.036 -0.201 5.098 1.00 0.00 N ATOM 207 CA VAL A 12 -4.641 -1.332 4.344 1.00 0.00 C ATOM 208 C VAL A 12 -3.645 -1.859 3.321 1.00 0.00 C ATOM 209 O VAL A 12 -3.727 -2.994 2.899 1.00 0.00 O ATOM 210 CB VAL A 12 -5.889 -0.788 3.661 1.00 0.00 C ATOM 211 CG1 VAL A 12 -7.044 -0.814 4.658 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.649 0.647 3.179 1.00 0.00 C ATOM 0 H VAL A 12 -4.612 0.637 5.176 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.901 -2.160 5.003 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.130 -1.406 2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.945 -0.427 4.182 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.219 -1.839 4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.795 -0.195 5.520 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.549 1.023 2.693 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.405 1.281 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.822 0.659 2.469 1.00 0.00 H new ATOM 222 N GLY A 13 -2.684 -1.059 2.935 1.00 0.00 N ATOM 223 CA GLY A 13 -1.669 -1.558 1.964 1.00 0.00 C ATOM 224 C GLY A 13 -1.259 -2.949 2.431 1.00 0.00 C ATOM 225 O GLY A 13 -1.113 -3.873 1.654 1.00 0.00 O ATOM 0 H GLY A 13 -2.560 -0.095 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.083 -1.595 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.807 -0.892 1.930 1.00 0.00 H new ATOM 229 N LYS A 14 -1.129 -3.105 3.722 1.00 0.00 N ATOM 230 CA LYS A 14 -0.791 -4.436 4.285 1.00 0.00 C ATOM 231 C LYS A 14 -2.070 -5.270 4.382 1.00 0.00 C ATOM 232 O LYS A 14 -2.051 -6.474 4.218 1.00 0.00 O ATOM 233 CB LYS A 14 -0.218 -4.152 5.675 1.00 0.00 C ATOM 234 CG LYS A 14 1.215 -3.633 5.540 1.00 0.00 C ATOM 235 CD LYS A 14 2.188 -4.813 5.550 1.00 0.00 C ATOM 236 CE LYS A 14 3.506 -4.384 6.198 1.00 0.00 C ATOM 237 NZ LYS A 14 4.086 -5.638 6.752 1.00 0.00 N ATOM 0 H LYS A 14 -1.244 -2.361 4.410 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.079 -4.991 3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.835 -3.417 6.191 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.232 -5.060 6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.322 -3.067 4.615 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.445 -2.951 6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.756 -5.649 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.367 -5.159 4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.175 -3.928 5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.339 -3.646 6.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.994 -5.426 7.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.430 -6.046 7.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.240 -6.319 5.981 1.00 0.00 H new ATOM 251 N THR A 15 -3.189 -4.636 4.640 1.00 0.00 N ATOM 252 CA THR A 15 -4.462 -5.403 4.733 1.00 0.00 C ATOM 253 C THR A 15 -4.567 -6.352 3.539 1.00 0.00 C ATOM 254 O THR A 15 -4.270 -7.525 3.640 1.00 0.00 O ATOM 255 CB THR A 15 -5.590 -4.367 4.701 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.716 -3.774 5.987 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.903 -5.059 4.331 1.00 0.00 C ATOM 0 H THR A 15 -3.272 -3.630 4.788 1.00 0.00 H new ATOM 0 HA THR A 15 -4.514 -6.003 5.642 1.00 0.00 H new ATOM 0 HB THR A 15 -5.362 -3.598 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.665 -3.652 6.199 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.708 -4.324 4.307 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.806 -5.522 3.349 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.132 -5.824 5.072 1.00 0.00 H new ATOM 265 N ILE A 16 -4.975 -5.850 2.403 1.00 0.00 N ATOM 266 CA ILE A 16 -5.079 -6.727 1.205 1.00 0.00 C ATOM 267 C ILE A 16 -3.836 -7.598 1.115 1.00 0.00 C ATOM 268 O ILE A 16 -3.907 -8.784 0.860 1.00 0.00 O ATOM 269 CB ILE A 16 -5.139 -5.782 0.010 1.00 0.00 C ATOM 270 CG1 ILE A 16 -5.031 -6.591 -1.285 1.00 0.00 C ATOM 271 CG2 ILE A 16 -3.977 -4.789 0.084 1.00 0.00 C ATOM 272 CD1 ILE A 16 -5.987 -7.785 -1.225 1.00 0.00 C ATOM 0 H ILE A 16 -5.239 -4.876 2.255 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.950 -7.381 1.244 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.084 -5.239 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.273 -5.961 -2.141 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.007 -6.938 -1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.020 -4.114 -0.771 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.049 -4.212 1.006 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.032 -5.333 0.069 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.909 -8.360 -2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.724 -8.419 -0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.010 -7.427 -1.106 1.00 0.00 H new ATOM 284 N HIS A 17 -2.693 -7.014 1.333 1.00 0.00 N ATOM 285 CA HIS A 17 -1.443 -7.805 1.270 1.00 0.00 C ATOM 286 C HIS A 17 -1.554 -9.001 2.210 1.00 0.00 C ATOM 287 O HIS A 17 -1.012 -10.057 1.957 1.00 0.00 O ATOM 288 CB HIS A 17 -0.344 -6.850 1.732 1.00 0.00 C ATOM 289 CG HIS A 17 0.938 -7.612 1.926 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.138 -7.197 1.372 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.220 -8.765 2.614 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.080 -8.088 1.734 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.574 -9.064 2.492 1.00 0.00 N ATOM 0 H HIS A 17 -2.574 -6.025 1.551 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.238 -8.194 0.273 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.201 -6.060 0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.636 -6.367 2.664 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.501 -9.352 3.166 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.119 -8.022 1.446 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.072 -9.858 2.895 1.00 0.00 H new ATOM 301 N ARG A 18 -2.256 -8.849 3.296 1.00 0.00 N ATOM 302 CA ARG A 18 -2.389 -9.989 4.244 1.00 0.00 C ATOM 303 C ARG A 18 -3.258 -11.089 3.635 1.00 0.00 C ATOM 304 O ARG A 18 -3.236 -12.222 4.074 1.00 0.00 O ATOM 305 CB ARG A 18 -3.063 -9.407 5.479 1.00 0.00 C ATOM 306 CG ARG A 18 -3.179 -10.496 6.540 1.00 0.00 C ATOM 307 CD ARG A 18 -4.475 -11.278 6.323 1.00 0.00 C ATOM 308 NE ARG A 18 -5.122 -11.318 7.662 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.622 -10.229 8.180 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.219 -9.356 7.416 1.00 0.00 N ATOM 311 NH2 ARG A 18 -5.523 -10.013 9.463 1.00 0.00 N ATOM 0 H ARG A 18 -2.740 -7.993 3.567 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.424 -10.438 4.479 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.484 -8.567 5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.051 -9.023 5.223 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.322 -11.167 6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.171 -10.052 7.535 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.115 -10.788 5.589 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.274 -12.282 5.951 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.175 -12.197 8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.295 -9.524 6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.609 -8.506 7.822 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.055 -10.695 10.060 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.913 -9.162 9.869 1.00 0.00 H new ATOM 325 N LEU A 19 -4.029 -10.769 2.633 1.00 0.00 N ATOM 326 CA LEU A 19 -4.897 -11.807 2.013 1.00 0.00 C ATOM 327 C LEU A 19 -4.244 -12.374 0.755 1.00 0.00 C ATOM 328 O LEU A 19 -4.514 -13.488 0.353 1.00 0.00 O ATOM 329 CB LEU A 19 -6.201 -11.086 1.674 1.00 0.00 C ATOM 330 CG LEU A 19 -6.949 -10.745 2.963 1.00 0.00 C ATOM 331 CD1 LEU A 19 -6.572 -9.333 3.413 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.456 -10.813 2.707 1.00 0.00 C ATOM 0 H LEU A 19 -4.095 -9.839 2.219 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.064 -12.653 2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.990 -10.176 1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.822 -11.716 1.037 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.678 -11.458 3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.105 -9.089 4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.498 -9.283 3.592 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.844 -8.619 2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.992 -10.570 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.726 -10.098 1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.725 -11.819 2.385 1.00 0.00 H new ATOM 344 N VAL A 20 -3.375 -11.627 0.140 1.00 0.00 N ATOM 345 CA VAL A 20 -2.695 -12.142 -1.082 1.00 0.00 C ATOM 346 C VAL A 20 -1.651 -13.161 -0.658 1.00 0.00 C ATOM 347 O VAL A 20 -1.448 -14.177 -1.295 1.00 0.00 O ATOM 348 CB VAL A 20 -2.015 -10.927 -1.736 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.868 -9.687 -1.534 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.648 -10.680 -1.092 1.00 0.00 C ATOM 0 H VAL A 20 -3.105 -10.686 0.427 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.387 -12.620 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.894 -11.131 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.381 -8.830 -2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.846 -9.840 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.990 -9.499 -0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.175 -9.818 -1.562 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.777 -10.487 -0.027 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.018 -11.559 -1.228 1.00 0.00 H new ATOM 360 N THR A 21 -0.976 -12.876 0.417 1.00 0.00 N ATOM 361 CA THR A 21 0.070 -13.801 0.893 1.00 0.00 C ATOM 362 C THR A 21 -0.522 -14.797 1.892 1.00 0.00 C ATOM 363 O THR A 21 -0.183 -15.963 1.898 1.00 0.00 O ATOM 364 CB THR A 21 1.117 -12.913 1.565 1.00 0.00 C ATOM 365 OG1 THR A 21 1.760 -12.113 0.582 1.00 0.00 O ATOM 366 CG2 THR A 21 2.153 -13.786 2.273 1.00 0.00 C ATOM 0 H THR A 21 -1.108 -12.039 0.984 1.00 0.00 H new ATOM 0 HA THR A 21 0.503 -14.387 0.082 1.00 0.00 H new ATOM 0 HB THR A 21 0.630 -12.268 2.296 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.430 -11.542 1.012 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.898 -13.151 2.751 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.659 -14.397 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.642 -14.434 1.545 1.00 0.00 H new ATOM 374 N GLY A 22 -1.405 -14.342 2.739 1.00 0.00 N ATOM 375 CA GLY A 22 -2.019 -15.259 3.739 1.00 0.00 C ATOM 376 C GLY A 22 -3.454 -15.588 3.319 1.00 0.00 C ATOM 377 O GLY A 22 -3.704 -16.734 2.985 1.00 0.00 O ATOM 378 OXT GLY A 22 -4.276 -14.688 3.338 1.00 0.00 O ATOM 0 H GLY A 22 -1.727 -13.375 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.433 -16.175 3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.015 -14.794 4.725 1.00 0.00 H new