USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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=-0.0077) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= -0.229 (180deg=-1.67!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00779 USER MOD Single : A 17 HIS : no HD1:sc= -0.67 K(o=-0.67,f=0.17) USER MOD Single : A 21 THR OG1 : rot 71:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.474 5.410 3.767 1.00 0.00 N ATOM 141 CA GLY A 8 1.430 4.767 5.110 1.00 0.00 C ATOM 142 C GLY A 8 0.419 3.617 5.082 1.00 0.00 C ATOM 143 O GLY A 8 0.599 2.603 5.727 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.417 4.393 5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.147 5.498 5.868 1.00 0.00 H new ATOM 147 N ILE A 9 -0.643 3.769 4.336 1.00 0.00 N ATOM 148 CA ILE A 9 -1.671 2.690 4.259 1.00 0.00 C ATOM 149 C ILE A 9 -1.283 1.663 3.192 1.00 0.00 C ATOM 150 O ILE A 9 -1.426 0.471 3.378 1.00 0.00 O ATOM 151 CB ILE A 9 -2.963 3.405 3.871 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.378 4.352 4.997 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.071 2.375 3.639 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.035 5.597 4.399 1.00 0.00 C ATOM 0 H ILE A 9 -0.843 4.597 3.775 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.771 2.146 5.198 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.800 3.974 2.956 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.071 3.850 5.672 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.507 4.635 5.588 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.992 2.888 3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.777 1.699 2.836 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.234 1.804 4.553 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.331 6.273 5.201 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.327 6.102 3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.916 5.305 3.827 1.00 0.00 H new ATOM 166 N VAL A 10 -0.798 2.116 2.070 1.00 0.00 N ATOM 167 CA VAL A 10 -0.407 1.160 0.993 1.00 0.00 C ATOM 168 C VAL A 10 0.633 0.169 1.526 1.00 0.00 C ATOM 169 O VAL A 10 0.575 -1.013 1.250 1.00 0.00 O ATOM 170 CB VAL A 10 0.183 2.030 -0.122 1.00 0.00 C ATOM 171 CG1 VAL A 10 1.077 1.182 -1.029 1.00 0.00 C ATOM 172 CG2 VAL A 10 -0.956 2.624 -0.954 1.00 0.00 C ATOM 0 H VAL A 10 -0.655 3.102 1.851 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.250 0.570 0.634 1.00 0.00 H new ATOM 0 HB VAL A 10 0.776 2.829 0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.492 1.808 -1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.889 0.753 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.488 0.380 -1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.541 3.244 -1.749 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.545 1.818 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.594 3.233 -0.314 1.00 0.00 H new ATOM 182 N HIS A 11 1.580 0.638 2.291 1.00 0.00 N ATOM 183 CA HIS A 11 2.613 -0.285 2.842 1.00 0.00 C ATOM 184 C HIS A 11 1.974 -1.240 3.848 1.00 0.00 C ATOM 185 O HIS A 11 2.038 -2.445 3.709 1.00 0.00 O ATOM 186 CB HIS A 11 3.624 0.622 3.540 1.00 0.00 C ATOM 187 CG HIS A 11 4.712 0.999 2.572 1.00 0.00 C ATOM 188 ND1 HIS A 11 6.053 0.781 2.846 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.674 1.581 1.329 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.760 1.224 1.791 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.969 1.722 0.838 1.00 0.00 N ATOM 0 H HIS A 11 1.684 1.617 2.558 1.00 0.00 H new ATOM 0 HA HIS A 11 3.079 -0.895 2.068 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.128 1.518 3.913 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.051 0.112 4.403 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.776 1.883 0.811 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.837 1.182 1.723 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.252 2.120 -0.057 1.00 0.00 H new ATOM 199 N VAL A 12 1.349 -0.705 4.857 1.00 0.00 N ATOM 200 CA VAL A 12 0.691 -1.572 5.873 1.00 0.00 C ATOM 201 C VAL A 12 -0.245 -2.557 5.173 1.00 0.00 C ATOM 202 O VAL A 12 -0.341 -3.713 5.540 1.00 0.00 O ATOM 203 CB VAL A 12 -0.097 -0.607 6.759 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.870 0.321 7.497 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.031 0.222 5.892 1.00 0.00 C ATOM 0 H VAL A 12 1.265 0.298 5.023 1.00 0.00 H new ATOM 0 HA VAL A 12 1.401 -2.161 6.453 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.678 -1.174 7.486 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.305 1.008 8.128 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.542 -0.272 8.117 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.453 0.890 6.772 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.595 0.911 6.520 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.447 0.788 5.166 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.722 -0.438 5.367 1.00 0.00 H new ATOM 215 N GLY A 13 -0.926 -2.109 4.153 1.00 0.00 N ATOM 216 CA GLY A 13 -1.845 -3.015 3.414 1.00 0.00 C ATOM 217 C GLY A 13 -1.016 -4.012 2.607 1.00 0.00 C ATOM 218 O GLY A 13 -1.456 -5.103 2.307 1.00 0.00 O ATOM 0 H GLY A 13 -0.884 -1.153 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.495 -3.543 4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.490 -2.438 2.751 1.00 0.00 H new ATOM 222 N LYS A 14 0.190 -3.649 2.259 1.00 0.00 N ATOM 223 CA LYS A 14 1.048 -4.582 1.478 1.00 0.00 C ATOM 224 C LYS A 14 1.578 -5.678 2.399 1.00 0.00 C ATOM 225 O LYS A 14 1.637 -6.836 2.035 1.00 0.00 O ATOM 226 CB LYS A 14 2.191 -3.724 0.936 1.00 0.00 C ATOM 227 CG LYS A 14 3.231 -4.621 0.264 1.00 0.00 C ATOM 228 CD LYS A 14 4.631 -4.217 0.730 1.00 0.00 C ATOM 229 CE LYS A 14 4.851 -2.728 0.458 1.00 0.00 C ATOM 230 NZ LYS A 14 4.429 -2.527 -0.957 1.00 0.00 N ATOM 0 H LYS A 14 0.616 -2.749 2.482 1.00 0.00 H new ATOM 0 HA LYS A 14 0.506 -5.073 0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.806 -2.997 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.652 -3.160 1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.041 -5.665 0.512 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.157 -4.532 -0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.745 -4.424 1.794 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.384 -4.808 0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.262 -2.112 1.137 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.895 -2.451 0.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.930 -1.707 -1.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.659 -3.376 -1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.404 -2.357 -0.993 1.00 0.00 H new ATOM 244 N THR A 15 1.943 -5.326 3.597 1.00 0.00 N ATOM 245 CA THR A 15 2.443 -6.353 4.549 1.00 0.00 C ATOM 246 C THR A 15 1.325 -7.361 4.828 1.00 0.00 C ATOM 247 O THR A 15 1.549 -8.421 5.378 1.00 0.00 O ATOM 248 CB THR A 15 2.805 -5.582 5.819 1.00 0.00 C ATOM 249 OG1 THR A 15 3.663 -4.500 5.485 1.00 0.00 O ATOM 250 CG2 THR A 15 3.516 -6.516 6.801 1.00 0.00 C ATOM 0 H THR A 15 1.917 -4.373 3.959 1.00 0.00 H new ATOM 0 HA THR A 15 3.300 -6.907 4.164 1.00 0.00 H new ATOM 0 HB THR A 15 1.897 -5.197 6.282 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.895 -4.003 6.297 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.773 -5.965 7.706 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.857 -7.345 7.057 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.425 -6.904 6.341 1.00 0.00 H new ATOM 258 N ILE A 16 0.120 -7.033 4.441 1.00 0.00 N ATOM 259 CA ILE A 16 -1.021 -7.964 4.668 1.00 0.00 C ATOM 260 C ILE A 16 -1.091 -8.978 3.536 1.00 0.00 C ATOM 261 O ILE A 16 -0.955 -10.150 3.759 1.00 0.00 O ATOM 262 CB ILE A 16 -2.264 -7.060 4.706 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.556 -6.679 6.156 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.482 -7.790 4.127 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.729 -7.955 6.978 1.00 0.00 C ATOM 0 H ILE A 16 -0.122 -6.158 3.976 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.927 -8.541 5.588 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.071 -6.169 4.108 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.741 -6.078 6.559 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.458 -6.070 6.211 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.351 -7.133 4.163 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.281 -8.069 3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.681 -8.687 4.713 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.938 -7.694 8.015 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.558 -8.537 6.576 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.814 -8.546 6.930 1.00 0.00 H new ATOM 277 N HIS A 17 -1.301 -8.543 2.331 1.00 0.00 N ATOM 278 CA HIS A 17 -1.373 -9.512 1.202 1.00 0.00 C ATOM 279 C HIS A 17 -0.323 -10.607 1.374 1.00 0.00 C ATOM 280 O HIS A 17 -0.586 -11.771 1.158 1.00 0.00 O ATOM 281 CB HIS A 17 -1.063 -8.695 -0.034 1.00 0.00 C ATOM 282 CG HIS A 17 -2.274 -7.897 -0.431 1.00 0.00 C ATOM 283 ND1 HIS A 17 -3.276 -8.423 -1.231 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.661 -6.611 -0.144 1.00 0.00 C ATOM 285 CE1 HIS A 17 -4.208 -7.468 -1.396 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.882 -6.342 -0.756 1.00 0.00 N ATOM 0 H HIS A 17 -1.426 -7.563 2.076 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.346 -10.001 1.146 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.224 -8.028 0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.765 -9.352 -0.851 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.103 -5.914 0.464 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.110 -7.596 -1.975 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.413 -5.472 -0.723 1.00 0.00 H new ATOM 294 N ARG A 18 0.863 -10.248 1.774 1.00 0.00 N ATOM 295 CA ARG A 18 1.906 -11.286 1.971 1.00 0.00 C ATOM 296 C ARG A 18 1.616 -12.026 3.266 1.00 0.00 C ATOM 297 O ARG A 18 1.578 -13.240 3.307 1.00 0.00 O ATOM 298 CB ARG A 18 3.234 -10.531 2.047 1.00 0.00 C ATOM 299 CG ARG A 18 4.382 -11.487 1.715 1.00 0.00 C ATOM 300 CD ARG A 18 5.472 -10.734 0.950 1.00 0.00 C ATOM 301 NE ARG A 18 6.505 -10.409 1.973 1.00 0.00 N ATOM 302 CZ ARG A 18 7.286 -9.377 1.807 1.00 0.00 C ATOM 303 NH1 ARG A 18 6.796 -8.252 1.366 1.00 0.00 N ATOM 304 NH2 ARG A 18 8.559 -9.472 2.082 1.00 0.00 N ATOM 0 H ARG A 18 1.152 -9.290 1.971 1.00 0.00 H new ATOM 0 HA ARG A 18 1.932 -12.023 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.230 -9.694 1.349 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.371 -10.113 3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.793 -11.910 2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.013 -12.320 1.117 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.888 -11.346 0.150 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.077 -9.830 0.487 1.00 0.00 H new ATOM 0 HE ARG A 18 6.602 -10.993 2.803 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.802 -8.178 1.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.407 -7.446 1.236 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.942 -10.352 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.170 -8.666 1.953 1.00 0.00 H new ATOM 318 N LEU A 19 1.376 -11.305 4.320 1.00 0.00 N ATOM 319 CA LEU A 19 1.049 -11.975 5.599 1.00 0.00 C ATOM 320 C LEU A 19 -0.271 -12.725 5.427 1.00 0.00 C ATOM 321 O LEU A 19 -0.629 -13.567 6.228 1.00 0.00 O ATOM 322 CB LEU A 19 0.903 -10.847 6.621 1.00 0.00 C ATOM 323 CG LEU A 19 0.478 -11.431 7.969 1.00 0.00 C ATOM 324 CD1 LEU A 19 1.422 -10.928 9.064 1.00 0.00 C ATOM 325 CD2 LEU A 19 -0.952 -10.988 8.289 1.00 0.00 C ATOM 0 H LEU A 19 1.392 -10.286 4.350 1.00 0.00 H new ATOM 0 HA LEU A 19 1.806 -12.692 5.915 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.847 -10.313 6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.164 -10.124 6.277 1.00 0.00 H new ATOM 0 HG LEU A 19 0.521 -12.519 7.922 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.119 -11.344 10.025 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.441 -11.241 8.838 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.379 -9.840 9.110 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.255 -11.404 9.250 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.994 -9.900 8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.626 -11.344 7.510 1.00 0.00 H new ATOM 337 N VAL A 20 -1.007 -12.419 4.384 1.00 0.00 N ATOM 338 CA VAL A 20 -2.310 -13.115 4.172 1.00 0.00 C ATOM 339 C VAL A 20 -2.180 -14.178 3.078 1.00 0.00 C ATOM 340 O VAL A 20 -2.768 -15.240 3.155 1.00 0.00 O ATOM 341 CB VAL A 20 -3.298 -12.001 3.789 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.495 -11.958 2.277 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.644 -12.275 4.462 1.00 0.00 C ATOM 0 H VAL A 20 -0.762 -11.724 3.679 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.650 -13.651 5.058 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.897 -11.043 4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.197 -11.164 2.024 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.539 -11.765 1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.890 -12.914 1.934 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.351 -11.489 4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.029 -13.238 4.127 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.513 -12.293 5.544 1.00 0.00 H new ATOM 353 N THR A 21 -1.415 -13.904 2.061 1.00 0.00 N ATOM 354 CA THR A 21 -1.250 -14.900 0.967 1.00 0.00 C ATOM 355 C THR A 21 -0.604 -16.178 1.510 1.00 0.00 C ATOM 356 O THR A 21 -0.553 -17.191 0.841 1.00 0.00 O ATOM 357 CB THR A 21 -0.329 -14.223 -0.050 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.055 -13.222 -0.750 1.00 0.00 O ATOM 359 CG2 THR A 21 0.194 -15.263 -1.041 1.00 0.00 C ATOM 0 H THR A 21 -0.897 -13.034 1.939 1.00 0.00 H new ATOM 0 HA THR A 21 -2.203 -15.189 0.524 1.00 0.00 H new ATOM 0 HB THR A 21 0.513 -13.766 0.470 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.242 -12.472 -0.148 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.850 -14.779 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.751 -16.030 -0.503 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.645 -15.723 -1.563 1.00 0.00 H new ATOM 367 N GLY A 22 -0.111 -16.139 2.719 1.00 0.00 N ATOM 368 CA GLY A 22 0.530 -17.351 3.301 1.00 0.00 C ATOM 369 C GLY A 22 -0.116 -17.672 4.650 1.00 0.00 C ATOM 370 O GLY A 22 0.594 -18.125 5.532 1.00 0.00 O ATOM 371 OXT GLY A 22 -1.311 -17.460 4.777 1.00 0.00 O ATOM 0 H GLY A 22 -0.125 -15.320 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.418 -18.196 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.600 -17.184 3.429 1.00 0.00 H new