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= -3.47! K(o=-3.5!,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ -139:sc= -0.334 (180deg=-1.87!) USER MOD Single : A 15 THR OG1 : rot -149:sc= -1.51! USER MOD Single : A 17 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-2.1!) USER MOD Single : A 21 THR OG1 : rot 88:sc= 0.478 USER MOD ----------------------------------------------------------------- ATOM 189 N HIS A 11 -1.276 1.571 5.996 1.00 0.00 N ATOM 190 CA HIS A 11 -2.063 0.574 6.778 1.00 0.00 C ATOM 191 C HIS A 11 -2.601 -0.530 5.868 1.00 0.00 C ATOM 192 O HIS A 11 -2.010 -1.586 5.749 1.00 0.00 O ATOM 193 CB HIS A 11 -3.209 1.373 7.400 1.00 0.00 C ATOM 194 CG HIS A 11 -4.078 0.455 8.216 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.488 0.776 9.501 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.622 -0.776 7.945 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.243 -0.243 9.951 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.358 -1.215 9.041 1.00 0.00 N ATOM 0 HA HIS A 11 -1.455 0.077 7.534 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.811 2.169 8.030 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.800 1.850 6.618 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.497 -1.321 7.021 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.700 -0.272 10.929 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.874 -2.090 9.131 1.00 0.00 H new ATOM 206 N VAL A 12 -3.717 -0.310 5.234 1.00 0.00 N ATOM 207 CA VAL A 12 -4.272 -1.374 4.354 1.00 0.00 C ATOM 208 C VAL A 12 -3.191 -1.900 3.419 1.00 0.00 C ATOM 209 O VAL A 12 -3.280 -3.006 2.925 1.00 0.00 O ATOM 210 CB VAL A 12 -5.412 -0.741 3.566 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.674 -0.777 4.421 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.070 0.708 3.204 1.00 0.00 C ATOM 0 H VAL A 12 -4.264 0.550 5.285 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.633 -2.221 4.937 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.570 -1.297 2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.500 -0.327 3.870 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.920 -1.811 4.663 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.506 -0.219 5.342 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.894 1.147 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.907 1.282 4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.165 0.727 2.597 1.00 0.00 H new ATOM 222 N GLY A 13 -2.155 -1.136 3.187 1.00 0.00 N ATOM 223 CA GLY A 13 -1.063 -1.640 2.303 1.00 0.00 C ATOM 224 C GLY A 13 -0.772 -3.072 2.731 1.00 0.00 C ATOM 225 O GLY A 13 -0.584 -3.960 1.922 1.00 0.00 O ATOM 0 H GLY A 13 -2.019 -0.199 3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.366 -1.604 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.172 -1.020 2.399 1.00 0.00 H new ATOM 229 N LYS A 14 -0.789 -3.301 4.015 1.00 0.00 N ATOM 230 CA LYS A 14 -0.576 -4.675 4.534 1.00 0.00 C ATOM 231 C LYS A 14 -1.894 -5.443 4.427 1.00 0.00 C ATOM 232 O LYS A 14 -1.914 -6.635 4.194 1.00 0.00 O ATOM 233 CB LYS A 14 -0.170 -4.495 5.996 1.00 0.00 C ATOM 234 CG LYS A 14 1.348 -4.625 6.122 1.00 0.00 C ATOM 235 CD LYS A 14 1.943 -3.281 6.546 1.00 0.00 C ATOM 236 CE LYS A 14 2.281 -2.457 5.302 1.00 0.00 C ATOM 237 NZ LYS A 14 3.339 -3.235 4.600 1.00 0.00 N ATOM 0 H LYS A 14 -0.942 -2.589 4.729 1.00 0.00 H new ATOM 0 HA LYS A 14 0.183 -5.230 3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.493 -3.519 6.357 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.663 -5.244 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.598 -5.393 6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.777 -4.940 5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.235 -2.739 7.173 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.840 -3.441 7.144 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.405 -2.322 4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.636 -1.462 5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.066 -2.585 4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.774 -3.907 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.917 -3.758 3.806 1.00 0.00 H new ATOM 251 N THR A 15 -3.001 -4.760 4.590 1.00 0.00 N ATOM 252 CA THR A 15 -4.318 -5.453 4.487 1.00 0.00 C ATOM 253 C THR A 15 -4.369 -6.269 3.194 1.00 0.00 C ATOM 254 O THR A 15 -4.129 -7.460 3.191 1.00 0.00 O ATOM 255 CB THR A 15 -5.379 -4.352 4.461 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.564 -3.849 5.777 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.696 -4.938 3.950 1.00 0.00 C ATOM 0 H THR A 15 -3.048 -3.761 4.788 1.00 0.00 H new ATOM 0 HA THR A 15 -4.482 -6.137 5.320 1.00 0.00 H new ATOM 0 HB THR A 15 -5.058 -3.544 3.804 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.491 -3.551 5.886 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.457 -4.158 3.929 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.553 -5.333 2.944 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.018 -5.742 4.612 1.00 0.00 H new ATOM 265 N ILE A 16 -4.677 -5.637 2.094 1.00 0.00 N ATOM 266 CA ILE A 16 -4.734 -6.380 0.807 1.00 0.00 C ATOM 267 C ILE A 16 -3.509 -7.287 0.690 1.00 0.00 C ATOM 268 O ILE A 16 -3.556 -8.335 0.077 1.00 0.00 O ATOM 269 CB ILE A 16 -4.723 -5.302 -0.277 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.479 -4.428 -0.118 1.00 0.00 C ATOM 271 CG2 ILE A 16 -5.975 -4.432 -0.144 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.097 -3.833 -1.475 1.00 0.00 C ATOM 0 H ILE A 16 -4.891 -4.642 2.033 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.615 -7.016 0.724 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.710 -5.776 -1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.671 -3.630 0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.653 -5.020 0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.968 -3.663 -0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.863 -5.053 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.987 -3.959 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.210 -3.210 -1.362 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.888 -4.638 -2.179 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.921 -3.227 -1.851 1.00 0.00 H new ATOM 284 N HIS A 17 -2.418 -6.899 1.292 1.00 0.00 N ATOM 285 CA HIS A 17 -1.196 -7.744 1.234 1.00 0.00 C ATOM 286 C HIS A 17 -1.408 -8.989 2.085 1.00 0.00 C ATOM 287 O HIS A 17 -0.902 -10.052 1.789 1.00 0.00 O ATOM 288 CB HIS A 17 -0.079 -6.875 1.815 1.00 0.00 C ATOM 289 CG HIS A 17 1.147 -7.717 2.044 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.398 -7.340 1.582 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.329 -8.919 2.682 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.271 -8.298 1.946 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.671 -9.283 2.620 1.00 0.00 N ATOM 0 H HIS A 17 -2.322 -6.032 1.821 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.957 -8.074 0.223 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.151 -6.057 1.133 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.405 -6.426 2.753 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.550 -9.494 3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.327 -8.273 1.721 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.104 -10.122 3.006 1.00 0.00 H new ATOM 301 N ARG A 18 -2.157 -8.868 3.143 1.00 0.00 N ATOM 302 CA ARG A 18 -2.398 -10.050 4.010 1.00 0.00 C ATOM 303 C ARG A 18 -3.449 -10.958 3.375 1.00 0.00 C ATOM 304 O ARG A 18 -3.655 -12.077 3.801 1.00 0.00 O ATOM 305 CB ARG A 18 -2.909 -9.479 5.328 1.00 0.00 C ATOM 306 CG ARG A 18 -3.333 -10.630 6.235 1.00 0.00 C ATOM 307 CD ARG A 18 -4.834 -10.887 6.069 1.00 0.00 C ATOM 308 NE ARG A 18 -5.124 -12.051 6.951 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.660 -11.862 8.126 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.570 -10.939 8.288 1.00 0.00 N ATOM 311 NH2 ARG A 18 -5.284 -12.592 9.140 1.00 0.00 N ATOM 0 H ARG A 18 -2.611 -8.005 3.443 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.499 -10.651 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.130 -8.887 5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.751 -8.811 5.148 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.770 -11.529 5.986 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.107 -10.390 7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.419 -10.015 6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.085 -11.106 5.031 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.904 -12.996 6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.862 -10.366 7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.989 -10.791 9.206 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.571 -13.311 9.015 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.703 -12.444 10.058 1.00 0.00 H new ATOM 325 N LEU A 19 -4.118 -10.488 2.359 1.00 0.00 N ATOM 326 CA LEU A 19 -5.154 -11.337 1.705 1.00 0.00 C ATOM 327 C LEU A 19 -4.518 -12.127 0.568 1.00 0.00 C ATOM 328 O LEU A 19 -4.933 -13.223 0.245 1.00 0.00 O ATOM 329 CB LEU A 19 -6.220 -10.375 1.165 1.00 0.00 C ATOM 330 CG LEU A 19 -6.312 -9.125 2.045 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.604 -8.372 1.727 1.00 0.00 C ATOM 332 CD2 LEU A 19 -6.308 -9.537 3.518 1.00 0.00 C ATOM 0 H LEU A 19 -3.994 -9.560 1.955 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.594 -12.052 2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.975 -10.089 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.187 -10.876 1.133 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.458 -8.477 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.670 -7.482 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.605 -8.078 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.460 -9.018 1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.373 -8.648 4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.162 -10.185 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.386 -10.073 3.743 1.00 0.00 H new ATOM 344 N VAL A 20 -3.501 -11.583 -0.028 1.00 0.00 N ATOM 345 CA VAL A 20 -2.815 -12.306 -1.135 1.00 0.00 C ATOM 346 C VAL A 20 -2.029 -13.463 -0.540 1.00 0.00 C ATOM 347 O VAL A 20 -1.858 -14.503 -1.145 1.00 0.00 O ATOM 348 CB VAL A 20 -1.855 -11.290 -1.780 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.478 -9.905 -1.759 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.539 -11.238 -0.999 1.00 0.00 C ATOM 0 H VAL A 20 -3.112 -10.668 0.201 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.515 -12.701 -1.871 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.665 -11.601 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.793 -9.191 -2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.414 -9.919 -2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.674 -9.610 -0.728 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.132 -10.516 -1.464 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.738 -10.938 0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.073 -12.223 -1.006 1.00 0.00 H new ATOM 360 N THR A 21 -1.530 -13.267 0.646 1.00 0.00 N ATOM 361 CA THR A 21 -0.733 -14.327 1.292 1.00 0.00 C ATOM 362 C THR A 21 -1.645 -15.265 2.084 1.00 0.00 C ATOM 363 O THR A 21 -1.561 -16.472 1.976 1.00 0.00 O ATOM 364 CB THR A 21 0.231 -13.592 2.226 1.00 0.00 C ATOM 365 OG1 THR A 21 0.290 -12.220 1.859 1.00 0.00 O ATOM 366 CG2 THR A 21 1.625 -14.210 2.115 1.00 0.00 C ATOM 0 H THR A 21 -1.644 -12.413 1.193 1.00 0.00 H new ATOM 0 HA THR A 21 -0.201 -14.942 0.567 1.00 0.00 H new ATOM 0 HB THR A 21 -0.122 -13.680 3.253 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.414 -11.725 2.328 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.310 -13.685 2.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.580 -15.262 2.397 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.980 -14.124 1.088 1.00 0.00 H new ATOM 374 N GLY A 22 -2.515 -14.712 2.880 1.00 0.00 N ATOM 375 CA GLY A 22 -3.438 -15.562 3.685 1.00 0.00 C ATOM 376 C GLY A 22 -2.709 -16.074 4.928 1.00 0.00 C ATOM 377 O GLY A 22 -3.153 -15.762 6.022 1.00 0.00 O ATOM 378 OXT GLY A 22 -1.721 -16.771 4.767 1.00 0.00 O ATOM 0 H GLY A 22 -2.628 -13.707 3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.317 -14.987 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.791 -16.402 3.086 1.00 0.00 H new