USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.225 K(o=-0.22,f=-0.92) USER MOD Single : A 21 THR OG1 : rot 89:sc= 0.874 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 0.692 5.320 3.568 1.00 0.00 N ATOM 141 CA GLY A 8 0.594 4.613 4.876 1.00 0.00 C ATOM 142 C GLY A 8 -0.515 3.561 4.793 1.00 0.00 C ATOM 143 O GLY A 8 -0.400 2.479 5.334 1.00 0.00 O ATOM 0 HA2 GLY A 8 1.545 4.139 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.379 5.325 5.673 1.00 0.00 H new ATOM 147 N ILE A 9 -1.588 3.872 4.114 1.00 0.00 N ATOM 148 CA ILE A 9 -2.709 2.895 3.989 1.00 0.00 C ATOM 149 C ILE A 9 -2.442 1.948 2.815 1.00 0.00 C ATOM 150 O ILE A 9 -2.694 0.763 2.889 1.00 0.00 O ATOM 151 CB ILE A 9 -3.951 3.752 3.728 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.456 4.338 5.049 1.00 0.00 C ATOM 153 CG2 ILE A 9 -5.053 2.890 3.107 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.303 5.030 5.780 1.00 0.00 C ATOM 0 H ILE A 9 -1.736 4.763 3.640 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.828 2.274 4.877 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.691 4.559 3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.259 5.051 4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.873 3.547 5.673 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.935 3.504 2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.700 2.471 2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.310 2.081 3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.666 5.446 6.720 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.515 4.306 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.906 5.832 5.157 1.00 0.00 H new ATOM 166 N VAL A 10 -1.937 2.461 1.732 1.00 0.00 N ATOM 167 CA VAL A 10 -1.655 1.581 0.561 1.00 0.00 C ATOM 168 C VAL A 10 -0.614 0.520 0.937 1.00 0.00 C ATOM 169 O VAL A 10 -0.646 -0.594 0.452 1.00 0.00 O ATOM 170 CB VAL A 10 -1.107 2.512 -0.519 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.435 1.684 -1.617 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.259 3.319 -1.126 1.00 0.00 C ATOM 0 H VAL A 10 -1.707 3.446 1.604 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.544 1.049 0.222 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.377 3.190 -0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.044 2.349 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.383 1.106 -1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.165 1.006 -2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.871 3.984 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.987 2.638 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.740 3.909 -0.346 1.00 0.00 H new ATOM 182 N HIS A 11 0.308 0.855 1.800 1.00 0.00 N ATOM 183 CA HIS A 11 1.347 -0.138 2.203 1.00 0.00 C ATOM 184 C HIS A 11 0.787 -1.102 3.248 1.00 0.00 C ATOM 185 O HIS A 11 0.866 -2.306 3.103 1.00 0.00 O ATOM 186 CB HIS A 11 2.483 0.689 2.800 1.00 0.00 C ATOM 187 CG HIS A 11 3.496 0.998 1.731 1.00 0.00 C ATOM 188 ND1 HIS A 11 4.834 0.660 1.863 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.382 1.611 0.508 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.466 1.068 0.747 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.627 1.654 -0.111 1.00 0.00 N ATOM 0 H HIS A 11 0.387 1.771 2.242 1.00 0.00 H new ATOM 0 HA HIS A 11 1.681 -0.742 1.359 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.090 1.614 3.222 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.955 0.142 3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.465 2.000 0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.523 0.937 0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.851 2.049 -1.025 1.00 0.00 H new ATOM 199 N VAL A 12 0.218 -0.584 4.298 1.00 0.00 N ATOM 200 CA VAL A 12 -0.348 -1.474 5.349 1.00 0.00 C ATOM 201 C VAL A 12 -1.184 -2.570 4.688 1.00 0.00 C ATOM 202 O VAL A 12 -1.201 -3.705 5.125 1.00 0.00 O ATOM 203 CB VAL A 12 -1.220 -0.561 6.212 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.335 0.438 6.958 1.00 0.00 C ATOM 205 CG2 VAL A 12 -2.193 0.195 5.321 1.00 0.00 C ATOM 0 H VAL A 12 0.120 0.416 4.475 1.00 0.00 H new ATOM 0 HA VAL A 12 0.418 -1.970 5.945 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.774 -1.163 6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.958 1.088 7.573 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.366 -0.102 7.595 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.219 1.041 6.239 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.816 0.847 5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.636 0.796 4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.825 -0.515 4.788 1.00 0.00 H new ATOM 215 N GLY A 13 -1.863 -2.241 3.623 1.00 0.00 N ATOM 216 CA GLY A 13 -2.681 -3.265 2.917 1.00 0.00 C ATOM 217 C GLY A 13 -1.741 -4.288 2.285 1.00 0.00 C ATOM 218 O GLY A 13 -2.031 -5.467 2.231 1.00 0.00 O ATOM 0 H GLY A 13 -1.886 -1.308 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.359 -3.755 3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.298 -2.794 2.151 1.00 0.00 H new ATOM 222 N LYS A 14 -0.608 -3.843 1.817 1.00 0.00 N ATOM 223 CA LYS A 14 0.362 -4.789 1.198 1.00 0.00 C ATOM 224 C LYS A 14 1.030 -5.619 2.293 1.00 0.00 C ATOM 225 O LYS A 14 1.273 -6.799 2.132 1.00 0.00 O ATOM 226 CB LYS A 14 1.382 -3.904 0.477 1.00 0.00 C ATOM 227 CG LYS A 14 2.679 -4.685 0.245 1.00 0.00 C ATOM 228 CD LYS A 14 2.354 -6.054 -0.355 1.00 0.00 C ATOM 229 CE LYS A 14 3.018 -6.181 -1.727 1.00 0.00 C ATOM 230 NZ LYS A 14 2.915 -7.627 -2.072 1.00 0.00 N ATOM 0 H LYS A 14 -0.312 -2.867 1.836 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.110 -5.488 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.975 -3.567 -0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.586 -3.012 1.069 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.335 -4.129 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.215 -4.807 1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.707 -6.846 0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.275 -6.175 -0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.514 -5.561 -2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.058 -5.856 -1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.350 -7.794 -3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.410 -8.192 -1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.914 -7.906 -2.103 1.00 0.00 H new ATOM 244 N THR A 15 1.312 -5.014 3.410 1.00 0.00 N ATOM 245 CA THR A 15 1.947 -5.774 4.520 1.00 0.00 C ATOM 246 C THR A 15 1.105 -7.016 4.821 1.00 0.00 C ATOM 247 O THR A 15 1.577 -7.978 5.392 1.00 0.00 O ATOM 248 CB THR A 15 1.945 -4.816 5.712 1.00 0.00 C ATOM 249 OG1 THR A 15 2.706 -3.660 5.388 1.00 0.00 O ATOM 250 CG2 THR A 15 2.559 -5.509 6.929 1.00 0.00 C ATOM 0 H THR A 15 1.131 -4.029 3.603 1.00 0.00 H new ATOM 0 HA THR A 15 2.956 -6.110 4.283 1.00 0.00 H new ATOM 0 HB THR A 15 0.920 -4.525 5.943 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.705 -3.044 6.150 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.557 -4.824 7.777 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.975 -6.395 7.176 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.584 -5.802 6.702 1.00 0.00 H new ATOM 258 N ILE A 16 -0.140 -6.999 4.424 1.00 0.00 N ATOM 259 CA ILE A 16 -1.017 -8.179 4.669 1.00 0.00 C ATOM 260 C ILE A 16 -0.847 -9.192 3.548 1.00 0.00 C ATOM 261 O ILE A 16 -0.785 -10.369 3.785 1.00 0.00 O ATOM 262 CB ILE A 16 -2.442 -7.626 4.692 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.683 -6.895 6.014 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.440 -8.777 4.558 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.216 -5.490 5.731 1.00 0.00 C ATOM 0 H ILE A 16 -0.586 -6.219 3.941 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.773 -8.691 5.600 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.575 -6.932 3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.396 -7.450 6.624 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.755 -6.836 6.583 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.456 -8.382 4.575 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.269 -9.299 3.617 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.308 -9.472 5.387 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.388 -4.969 6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.487 -4.937 5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.154 -5.561 5.180 1.00 0.00 H new ATOM 277 N HIS A 17 -0.758 -8.757 2.329 1.00 0.00 N ATOM 278 CA HIS A 17 -0.577 -9.742 1.232 1.00 0.00 C ATOM 279 C HIS A 17 0.532 -10.718 1.602 1.00 0.00 C ATOM 280 O HIS A 17 0.392 -11.913 1.460 1.00 0.00 O ATOM 281 CB HIS A 17 -0.159 -8.921 0.028 1.00 0.00 C ATOM 282 CG HIS A 17 -1.361 -8.244 -0.569 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.507 -7.985 0.167 1.00 0.00 N ATOM 284 CD2 HIS A 17 -1.611 -7.766 -1.831 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.385 -7.376 -0.651 1.00 0.00 C ATOM 286 NE2 HIS A 17 -2.890 -7.218 -1.881 1.00 0.00 N ATOM 0 H HIS A 17 -0.802 -7.778 2.045 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.481 -10.320 1.040 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.580 -8.176 0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.315 -9.563 -0.715 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.920 -7.808 -2.660 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.371 -7.054 -0.349 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.350 -6.789 -2.684 1.00 0.00 H new ATOM 294 N ARG A 18 1.635 -10.221 2.083 1.00 0.00 N ATOM 295 CA ARG A 18 2.738 -11.135 2.471 1.00 0.00 C ATOM 296 C ARG A 18 2.364 -11.828 3.770 1.00 0.00 C ATOM 297 O ARG A 18 2.530 -13.023 3.922 1.00 0.00 O ATOM 298 CB ARG A 18 3.963 -10.241 2.656 1.00 0.00 C ATOM 299 CG ARG A 18 5.233 -11.071 2.458 1.00 0.00 C ATOM 300 CD ARG A 18 6.459 -10.228 2.822 1.00 0.00 C ATOM 301 NE ARG A 18 7.625 -11.121 2.577 1.00 0.00 N ATOM 302 CZ ARG A 18 8.639 -11.111 3.398 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.442 -11.250 4.680 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.851 -10.963 2.935 1.00 0.00 N ATOM 0 H ARG A 18 1.819 -9.227 2.223 1.00 0.00 H new ATOM 0 HA ARG A 18 2.933 -11.909 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.938 -9.419 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.956 -9.798 3.652 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.196 -11.965 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.303 -11.406 1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.515 -9.328 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.421 -9.904 3.862 1.00 0.00 H new ATOM 0 HE ARG A 18 7.631 -11.741 1.767 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.495 -11.367 5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.235 -11.242 5.322 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.004 -10.855 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.644 -10.955 3.576 1.00 0.00 H new ATOM 318 N LEU A 19 1.830 -11.093 4.697 1.00 0.00 N ATOM 319 CA LEU A 19 1.411 -11.721 5.971 1.00 0.00 C ATOM 320 C LEU A 19 0.284 -12.704 5.674 1.00 0.00 C ATOM 321 O LEU A 19 -0.031 -13.566 6.470 1.00 0.00 O ATOM 322 CB LEU A 19 0.914 -10.570 6.845 1.00 0.00 C ATOM 323 CG LEU A 19 2.050 -10.093 7.747 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.540 -11.259 8.605 1.00 0.00 C ATOM 325 CD2 LEU A 19 3.201 -9.581 6.879 1.00 0.00 C ATOM 0 H LEU A 19 1.666 -10.089 4.628 1.00 0.00 H new ATOM 0 HA LEU A 19 2.213 -12.268 6.467 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.562 -9.749 6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.067 -10.896 7.449 1.00 0.00 H new ATOM 0 HG LEU A 19 1.694 -9.291 8.393 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.351 -10.921 9.250 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.719 -11.629 9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.900 -12.060 7.959 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.015 -9.239 7.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.558 -10.386 6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.851 -8.753 6.263 1.00 0.00 H new ATOM 337 N VAL A 20 -0.328 -12.579 4.522 1.00 0.00 N ATOM 338 CA VAL A 20 -1.440 -13.518 4.177 1.00 0.00 C ATOM 339 C VAL A 20 -0.965 -14.560 3.160 1.00 0.00 C ATOM 340 O VAL A 20 -1.311 -15.722 3.239 1.00 0.00 O ATOM 341 CB VAL A 20 -2.568 -12.632 3.623 1.00 0.00 C ATOM 342 CG1 VAL A 20 -2.558 -12.642 2.097 1.00 0.00 C ATOM 343 CG2 VAL A 20 -3.913 -13.166 4.118 1.00 0.00 C ATOM 0 H VAL A 20 -0.110 -11.878 3.814 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.788 -14.087 5.039 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.415 -11.610 3.970 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.363 -12.009 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.602 -12.262 1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.702 -13.661 1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.718 -12.542 3.729 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.048 -14.190 3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.933 -13.146 5.208 1.00 0.00 H new ATOM 353 N THR A 21 -0.172 -14.157 2.211 1.00 0.00 N ATOM 354 CA THR A 21 0.328 -15.126 1.197 1.00 0.00 C ATOM 355 C THR A 21 1.081 -16.267 1.888 1.00 0.00 C ATOM 356 O THR A 21 1.348 -17.295 1.297 1.00 0.00 O ATOM 357 CB THR A 21 1.276 -14.318 0.308 1.00 0.00 C ATOM 358 OG1 THR A 21 0.529 -13.360 -0.429 1.00 0.00 O ATOM 359 CG2 THR A 21 1.998 -15.258 -0.658 1.00 0.00 C ATOM 0 H THR A 21 0.153 -13.197 2.092 1.00 0.00 H new ATOM 0 HA THR A 21 -0.480 -15.578 0.622 1.00 0.00 H new ATOM 0 HB THR A 21 2.011 -13.806 0.930 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.453 -12.533 0.092 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.673 -14.681 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.570 -15.992 -0.091 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.266 -15.771 -1.282 1.00 0.00 H new ATOM 367 N GLY A 22 1.425 -16.094 3.136 1.00 0.00 N ATOM 368 CA GLY A 22 2.158 -17.169 3.861 1.00 0.00 C ATOM 369 C GLY A 22 1.176 -18.263 4.286 1.00 0.00 C ATOM 370 O GLY A 22 0.237 -18.506 3.547 1.00 0.00 O ATOM 371 OXT GLY A 22 1.379 -18.837 5.343 1.00 0.00 O ATOM 0 H GLY A 22 1.230 -15.256 3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.933 -17.590 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.658 -16.755 4.737 1.00 0.00 H new