USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= -0.0506 (180deg=-0.973) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= 0.802 K(o=0.8,f=-3.6!) USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.773 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.409 5.330 4.118 1.00 0.00 N ATOM 141 CA GLY A 8 1.346 4.677 5.454 1.00 0.00 C ATOM 142 C GLY A 8 0.347 3.517 5.407 1.00 0.00 C ATOM 143 O GLY A 8 0.548 2.493 6.028 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.332 4.311 5.739 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.044 5.401 6.211 1.00 0.00 H new ATOM 147 N ILE A 9 -0.729 3.671 4.675 1.00 0.00 N ATOM 148 CA ILE A 9 -1.745 2.579 4.588 1.00 0.00 C ATOM 149 C ILE A 9 -1.338 1.547 3.535 1.00 0.00 C ATOM 150 O ILE A 9 -1.449 0.356 3.741 1.00 0.00 O ATOM 151 CB ILE A 9 -3.038 3.275 4.163 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.522 4.193 5.286 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.109 2.224 3.868 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.399 5.295 4.694 1.00 0.00 C ATOM 0 H ILE A 9 -0.947 4.508 4.134 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.849 2.047 5.533 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.851 3.868 3.267 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.085 3.620 6.022 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.670 4.630 5.806 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.031 2.720 3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.767 1.571 3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.293 1.631 4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.746 5.952 5.492 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.820 5.873 3.974 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.257 4.847 4.193 1.00 0.00 H new ATOM 166 N VAL A 10 -0.872 1.994 2.406 1.00 0.00 N ATOM 167 CA VAL A 10 -0.462 1.031 1.344 1.00 0.00 C ATOM 168 C VAL A 10 0.557 0.040 1.911 1.00 0.00 C ATOM 169 O VAL A 10 0.323 -1.152 1.945 1.00 0.00 O ATOM 170 CB VAL A 10 0.158 1.889 0.238 1.00 0.00 C ATOM 171 CG1 VAL A 10 1.073 1.029 -0.639 1.00 0.00 C ATOM 172 CG2 VAL A 10 -0.956 2.480 -0.628 1.00 0.00 C ATOM 0 H VAL A 10 -0.756 2.980 2.170 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.299 0.444 0.965 1.00 0.00 H new ATOM 0 HB VAL A 10 0.742 2.690 0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.510 1.646 -1.424 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.868 0.603 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.493 0.225 -1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.518 3.092 -1.417 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.536 1.673 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.608 3.097 -0.010 1.00 0.00 H new ATOM 182 N HIS A 11 1.682 0.520 2.362 1.00 0.00 N ATOM 183 CA HIS A 11 2.703 -0.401 2.932 1.00 0.00 C ATOM 184 C HIS A 11 2.051 -1.332 3.951 1.00 0.00 C ATOM 185 O HIS A 11 2.020 -2.535 3.782 1.00 0.00 O ATOM 186 CB HIS A 11 3.720 0.509 3.616 1.00 0.00 C ATOM 187 CG HIS A 11 4.932 0.662 2.738 1.00 0.00 C ATOM 188 ND1 HIS A 11 6.215 0.422 3.204 1.00 0.00 N ATOM 189 CD2 HIS A 11 5.073 1.032 1.424 1.00 0.00 C ATOM 190 CE1 HIS A 11 7.065 0.649 2.186 1.00 0.00 C ATOM 191 NE2 HIS A 11 6.421 1.022 1.077 1.00 0.00 N ATOM 0 H HIS A 11 1.938 1.507 2.361 1.00 0.00 H new ATOM 0 HA HIS A 11 3.167 -1.029 2.171 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.276 1.485 3.813 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.008 0.090 4.580 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.262 1.291 0.760 1.00 0.00 H new ATOM 0 HE1 HIS A 11 8.137 0.543 2.257 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.829 1.250 0.171 1.00 0.00 H new ATOM 199 N VAL A 12 1.523 -0.781 5.007 1.00 0.00 N ATOM 200 CA VAL A 12 0.862 -1.633 6.036 1.00 0.00 C ATOM 201 C VAL A 12 -0.169 -2.539 5.364 1.00 0.00 C ATOM 202 O VAL A 12 -0.233 -3.726 5.620 1.00 0.00 O ATOM 203 CB VAL A 12 0.186 -0.651 6.991 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.249 0.171 7.718 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.723 0.278 6.203 1.00 0.00 C ATOM 0 H VAL A 12 1.520 0.220 5.203 1.00 0.00 H new ATOM 0 HA VAL A 12 1.564 -2.280 6.562 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.405 -1.205 7.721 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.765 0.871 8.399 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.900 -0.495 8.285 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.842 0.724 6.990 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.206 0.979 6.884 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.133 0.831 5.472 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.483 -0.308 5.687 1.00 0.00 H new ATOM 215 N GLY A 13 -0.970 -1.989 4.491 1.00 0.00 N ATOM 216 CA GLY A 13 -1.985 -2.819 3.792 1.00 0.00 C ATOM 217 C GLY A 13 -1.265 -3.899 2.987 1.00 0.00 C ATOM 218 O GLY A 13 -1.812 -4.946 2.702 1.00 0.00 O ATOM 0 H GLY A 13 -0.963 -1.002 4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.663 -3.275 4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.592 -2.198 3.133 1.00 0.00 H new ATOM 222 N LYS A 14 -0.034 -3.655 2.624 1.00 0.00 N ATOM 223 CA LYS A 14 0.722 -4.676 1.847 1.00 0.00 C ATOM 224 C LYS A 14 1.264 -5.739 2.793 1.00 0.00 C ATOM 225 O LYS A 14 1.242 -6.918 2.501 1.00 0.00 O ATOM 226 CB LYS A 14 1.864 -3.910 1.178 1.00 0.00 C ATOM 227 CG LYS A 14 2.396 -4.718 -0.010 1.00 0.00 C ATOM 228 CD LYS A 14 3.656 -5.478 0.412 1.00 0.00 C ATOM 229 CE LYS A 14 4.824 -5.068 -0.488 1.00 0.00 C ATOM 230 NZ LYS A 14 4.418 -5.488 -1.858 1.00 0.00 N ATOM 0 H LYS A 14 0.477 -2.797 2.831 1.00 0.00 H new ATOM 0 HA LYS A 14 0.101 -5.186 1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.513 -2.935 0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.664 -3.729 1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.636 -5.418 -0.357 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.622 -4.053 -0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.892 -5.262 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.487 -6.552 0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.001 -3.994 -0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.749 -5.557 -0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.250 -5.837 -2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.708 -6.246 -1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.011 -4.675 -2.364 1.00 0.00 H new ATOM 244 N THR A 15 1.737 -5.333 3.936 1.00 0.00 N ATOM 245 CA THR A 15 2.262 -6.325 4.909 1.00 0.00 C ATOM 246 C THR A 15 1.235 -7.443 5.091 1.00 0.00 C ATOM 247 O THR A 15 1.562 -8.548 5.473 1.00 0.00 O ATOM 248 CB THR A 15 2.448 -5.544 6.211 1.00 0.00 C ATOM 249 OG1 THR A 15 3.528 -4.633 6.064 1.00 0.00 O ATOM 250 CG2 THR A 15 2.750 -6.513 7.356 1.00 0.00 C ATOM 0 H THR A 15 1.782 -4.360 4.237 1.00 0.00 H new ATOM 0 HA THR A 15 3.194 -6.786 4.584 1.00 0.00 H new ATOM 0 HB THR A 15 1.534 -4.995 6.437 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.648 -4.130 6.897 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.882 -5.953 8.282 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.921 -7.212 7.470 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.663 -7.066 7.134 1.00 0.00 H new ATOM 258 N ILE A 16 -0.012 -7.161 4.811 1.00 0.00 N ATOM 259 CA ILE A 16 -1.064 -8.207 4.958 1.00 0.00 C ATOM 260 C ILE A 16 -1.157 -9.039 3.689 1.00 0.00 C ATOM 261 O ILE A 16 -1.034 -10.234 3.731 1.00 0.00 O ATOM 262 CB ILE A 16 -2.365 -7.443 5.214 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.395 -6.968 6.669 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.561 -8.363 4.957 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.199 -5.453 6.716 1.00 0.00 C ATOM 0 H ILE A 16 -0.345 -6.253 4.488 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.846 -8.900 5.770 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.418 -6.584 4.545 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.345 -7.237 7.131 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.611 -7.465 7.241 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.486 -7.817 5.140 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.541 -8.706 3.923 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.509 -9.223 5.625 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.220 -5.115 7.752 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.238 -5.196 6.271 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.999 -4.965 6.159 1.00 0.00 H new ATOM 277 N HIS A 17 -1.366 -8.433 2.562 1.00 0.00 N ATOM 278 CA HIS A 17 -1.450 -9.241 1.316 1.00 0.00 C ATOM 279 C HIS A 17 -0.308 -10.249 1.284 1.00 0.00 C ATOM 280 O HIS A 17 -0.497 -11.407 0.981 1.00 0.00 O ATOM 281 CB HIS A 17 -1.290 -8.244 0.188 1.00 0.00 C ATOM 282 CG HIS A 17 -2.595 -7.541 -0.060 1.00 0.00 C ATOM 283 ND1 HIS A 17 -3.088 -6.570 0.799 1.00 0.00 N ATOM 284 CD2 HIS A 17 -3.524 -7.656 -1.066 1.00 0.00 C ATOM 285 CE1 HIS A 17 -4.263 -6.144 0.299 1.00 0.00 C ATOM 286 NE2 HIS A 17 -4.575 -6.774 -0.837 1.00 0.00 N ATOM 0 H HIS A 17 -1.482 -7.426 2.445 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.386 -9.795 1.243 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.517 -7.518 0.440 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.964 -8.755 -0.718 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -2.641 -6.239 1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.449 -8.329 -1.907 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.878 -5.386 0.760 1.00 0.00 H new ATOM 294 N ARG A 18 0.878 -9.820 1.607 1.00 0.00 N ATOM 295 CA ARG A 18 2.020 -10.768 1.606 1.00 0.00 C ATOM 296 C ARG A 18 1.892 -11.688 2.809 1.00 0.00 C ATOM 297 O ARG A 18 1.976 -12.895 2.695 1.00 0.00 O ATOM 298 CB ARG A 18 3.274 -9.900 1.706 1.00 0.00 C ATOM 299 CG ARG A 18 4.484 -10.687 1.201 1.00 0.00 C ATOM 300 CD ARG A 18 5.476 -10.889 2.347 1.00 0.00 C ATOM 301 NE ARG A 18 6.580 -11.701 1.764 1.00 0.00 N ATOM 302 CZ ARG A 18 7.409 -11.163 0.910 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.383 -9.877 0.690 1.00 0.00 N ATOM 304 NH2 ARG A 18 8.266 -11.915 0.274 1.00 0.00 N ATOM 0 H ARG A 18 1.104 -8.861 1.870 1.00 0.00 H new ATOM 0 HA ARG A 18 2.055 -11.393 0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.147 -8.991 1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.434 -9.591 2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.165 -11.652 0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.963 -10.152 0.381 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.844 -9.934 2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.009 -11.403 3.187 1.00 0.00 H new ATOM 0 HE ARG A 18 6.689 -12.679 2.032 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.714 -9.288 1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.032 -9.461 0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.287 -12.920 0.444 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.914 -11.497 -0.393 1.00 0.00 H new ATOM 318 N LEU A 19 1.659 -11.130 3.959 1.00 0.00 N ATOM 319 CA LEU A 19 1.491 -11.984 5.157 1.00 0.00 C ATOM 320 C LEU A 19 0.271 -12.879 4.950 1.00 0.00 C ATOM 321 O LEU A 19 0.086 -13.861 5.641 1.00 0.00 O ATOM 322 CB LEU A 19 1.263 -11.015 6.317 1.00 0.00 C ATOM 323 CG LEU A 19 1.093 -11.804 7.616 1.00 0.00 C ATOM 324 CD1 LEU A 19 1.883 -11.121 8.733 1.00 0.00 C ATOM 325 CD2 LEU A 19 -0.388 -11.852 7.997 1.00 0.00 C ATOM 0 H LEU A 19 1.578 -10.126 4.120 1.00 0.00 H new ATOM 0 HA LEU A 19 2.350 -12.627 5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.106 -10.330 6.403 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.377 -10.408 6.129 1.00 0.00 H new ATOM 0 HG LEU A 19 1.464 -12.819 7.474 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.763 -11.682 9.660 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.939 -11.087 8.464 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.512 -10.106 8.873 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.507 -12.415 8.923 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.760 -10.837 8.138 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.953 -12.338 7.202 1.00 0.00 H new ATOM 337 N VAL A 20 -0.571 -12.546 4.001 1.00 0.00 N ATOM 338 CA VAL A 20 -1.781 -13.392 3.768 1.00 0.00 C ATOM 339 C VAL A 20 -1.596 -14.272 2.527 1.00 0.00 C ATOM 340 O VAL A 20 -1.984 -15.424 2.509 1.00 0.00 O ATOM 341 CB VAL A 20 -2.949 -12.405 3.619 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.277 -12.182 2.146 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.181 -12.976 4.323 1.00 0.00 C ATOM 0 H VAL A 20 -0.475 -11.737 3.387 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.967 -14.085 4.589 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.664 -11.453 4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.107 -11.480 2.060 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.404 -11.775 1.636 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.556 -13.131 1.688 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.014 -12.280 4.221 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.449 -13.931 3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.960 -13.125 5.380 1.00 0.00 H new ATOM 353 N THR A 21 -1.009 -13.743 1.496 1.00 0.00 N ATOM 354 CA THR A 21 -0.801 -14.556 0.264 1.00 0.00 C ATOM 355 C THR A 21 0.043 -15.793 0.586 1.00 0.00 C ATOM 356 O THR A 21 0.134 -16.715 -0.200 1.00 0.00 O ATOM 357 CB THR A 21 -0.056 -13.632 -0.702 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.885 -12.526 -1.033 1.00 0.00 O ATOM 359 CG2 THR A 21 0.301 -14.403 -1.974 1.00 0.00 C ATOM 0 H THR A 21 -0.663 -12.785 1.449 1.00 0.00 H new ATOM 0 HA THR A 21 -1.740 -14.913 -0.160 1.00 0.00 H new ATOM 0 HB THR A 21 0.858 -13.272 -0.229 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.858 -11.868 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.832 -13.745 -2.662 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.937 -15.250 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.611 -14.764 -2.449 1.00 0.00 H new ATOM 367 N GLY A 22 0.660 -15.822 1.737 1.00 0.00 N ATOM 368 CA GLY A 22 1.494 -17.000 2.105 1.00 0.00 C ATOM 369 C GLY A 22 2.707 -16.536 2.914 1.00 0.00 C ATOM 370 O GLY A 22 2.583 -16.427 4.122 1.00 0.00 O ATOM 371 OXT GLY A 22 3.740 -16.298 2.311 1.00 0.00 O ATOM 0 H GLY A 22 0.622 -15.081 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.905 -17.708 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.822 -17.522 1.206 1.00 0.00 H new