USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Set 1.1: A 17 HIS : no HD1:sc= -0.779 K(o=-0.56,f=-1.3) USER MOD Set 1.2: A 21 THR OG1 : rot 82:sc= 0.218 USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= -7.59! (180deg=-8.25!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 215 N GLY A 13 -3.439 1.200 -1.974 1.00 0.00 N ATOM 216 CA GLY A 13 -4.458 0.168 -2.123 1.00 0.00 C ATOM 217 C GLY A 13 -5.258 -0.016 -0.838 1.00 0.00 C ATOM 218 O GLY A 13 -6.451 -0.317 -0.877 1.00 0.00 O ATOM 0 HA2 GLY A 13 -5.132 0.435 -2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.985 -0.775 -2.397 1.00 0.00 H new ATOM 222 N LYS A 14 -4.588 0.140 0.297 1.00 0.00 N ATOM 223 CA LYS A 14 -5.242 -0.037 1.588 1.00 0.00 C ATOM 224 C LYS A 14 -6.387 0.972 1.733 1.00 0.00 C ATOM 225 O LYS A 14 -7.490 0.625 2.157 1.00 0.00 O ATOM 226 CB LYS A 14 -4.215 0.162 2.722 1.00 0.00 C ATOM 227 CG LYS A 14 -4.572 -0.703 3.940 1.00 0.00 C ATOM 228 CD LYS A 14 -5.990 -0.389 4.416 1.00 0.00 C ATOM 229 CE LYS A 14 -6.199 -0.955 5.823 1.00 0.00 C ATOM 230 NZ LYS A 14 -7.625 -0.771 6.220 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.600 0.387 0.351 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.650 -1.046 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.218 -0.098 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.186 1.212 3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.494 -1.759 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.861 -0.519 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.153 0.689 4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.718 -0.819 3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.937 -2.013 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.544 -0.449 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.730 -0.963 7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.918 0.207 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.223 -1.428 5.680 1.00 0.00 H new ATOM 244 N THR A 15 -6.118 2.219 1.359 1.00 0.00 N ATOM 245 CA THR A 15 -7.131 3.266 1.441 1.00 0.00 C ATOM 246 C THR A 15 -8.284 2.979 0.482 1.00 0.00 C ATOM 247 O THR A 15 -9.454 3.123 0.838 1.00 0.00 O ATOM 248 CB THR A 15 -6.511 4.625 1.104 1.00 0.00 C ATOM 249 OG1 THR A 15 -5.323 4.802 1.862 1.00 0.00 O ATOM 250 CG2 THR A 15 -7.504 5.736 1.445 1.00 0.00 C ATOM 0 H THR A 15 -5.215 2.528 0.999 1.00 0.00 H new ATOM 0 HA THR A 15 -7.518 3.286 2.460 1.00 0.00 H new ATOM 0 HB THR A 15 -6.274 4.664 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.924 5.671 1.646 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.064 6.704 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.417 5.599 0.865 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.741 5.698 2.508 1.00 0.00 H new ATOM 258 N ILE A 16 -7.939 2.578 -0.737 1.00 0.00 N ATOM 259 CA ILE A 16 -8.952 2.280 -1.745 1.00 0.00 C ATOM 260 C ILE A 16 -9.816 1.110 -1.283 1.00 0.00 C ATOM 261 O ILE A 16 -11.041 1.149 -1.392 1.00 0.00 O ATOM 262 CB ILE A 16 -8.282 1.937 -3.080 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.592 3.186 -3.636 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.337 1.458 -4.082 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.707 2.797 -4.821 1.00 0.00 C ATOM 0 H ILE A 16 -6.976 2.453 -1.050 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.583 3.158 -1.881 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.548 1.147 -2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.338 3.917 -3.950 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.991 3.658 -2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.855 1.216 -5.029 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.835 0.571 -3.690 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.073 2.246 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.216 3.687 -5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.953 2.082 -4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.320 2.345 -5.600 1.00 0.00 H new ATOM 277 N HIS A 17 -9.167 0.073 -0.767 1.00 0.00 N ATOM 278 CA HIS A 17 -9.884 -1.106 -0.291 1.00 0.00 C ATOM 279 C HIS A 17 -10.768 -0.749 0.901 1.00 0.00 C ATOM 280 O HIS A 17 -11.892 -1.239 1.019 1.00 0.00 O ATOM 281 CB HIS A 17 -8.891 -2.195 0.121 1.00 0.00 C ATOM 282 CG HIS A 17 -9.647 -3.428 0.531 1.00 0.00 C ATOM 283 ND1 HIS A 17 -10.100 -4.357 -0.393 1.00 0.00 N ATOM 284 CD2 HIS A 17 -10.036 -3.902 1.759 1.00 0.00 C ATOM 285 CE1 HIS A 17 -10.731 -5.331 0.287 1.00 0.00 C ATOM 286 NE2 HIS A 17 -10.721 -5.103 1.604 1.00 0.00 N ATOM 0 H HIS A 17 -8.153 0.023 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.512 -1.475 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.221 -2.424 -0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -8.270 -1.844 0.945 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.840 -3.416 2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -11.190 -6.193 -0.175 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -11.128 -5.684 2.337 1.00 0.00 H new ATOM 294 N ARG A 18 -10.254 0.104 1.779 1.00 0.00 N ATOM 295 CA ARG A 18 -11.013 0.512 2.954 1.00 0.00 C ATOM 296 C ARG A 18 -12.279 1.254 2.533 1.00 0.00 C ATOM 297 O ARG A 18 -13.364 0.994 3.057 1.00 0.00 O ATOM 298 CB ARG A 18 -10.152 1.419 3.841 1.00 0.00 C ATOM 299 CG ARG A 18 -10.920 1.783 5.116 1.00 0.00 C ATOM 300 CD ARG A 18 -10.073 2.724 5.973 1.00 0.00 C ATOM 301 NE ARG A 18 -8.921 2.015 6.526 1.00 0.00 N ATOM 302 CZ ARG A 18 -9.010 1.350 7.673 1.00 0.00 C ATOM 303 NH1 ARG A 18 -10.140 1.325 8.327 1.00 0.00 N ATOM 304 NH2 ARG A 18 -7.969 0.722 8.146 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.327 0.522 1.702 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.296 -0.378 3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.221 0.913 4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.883 2.324 3.297 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.866 2.261 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.161 0.881 5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.734 3.567 5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.679 3.133 6.782 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.034 2.031 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.954 1.816 7.957 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.208 0.815 9.207 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.086 0.741 7.635 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.038 0.212 9.026 1.00 0.00 H new ATOM 318 N LEU A 19 -12.141 2.177 1.588 1.00 0.00 N ATOM 319 CA LEU A 19 -13.292 2.941 1.116 1.00 0.00 C ATOM 320 C LEU A 19 -14.283 2.035 0.391 1.00 0.00 C ATOM 321 O LEU A 19 -15.489 2.109 0.621 1.00 0.00 O ATOM 322 CB LEU A 19 -12.825 4.065 0.179 1.00 0.00 C ATOM 323 CG LEU A 19 -14.029 4.828 -0.395 1.00 0.00 C ATOM 324 CD1 LEU A 19 -14.892 5.397 0.740 1.00 0.00 C ATOM 325 CD2 LEU A 19 -13.523 5.976 -1.276 1.00 0.00 C ATOM 0 H LEU A 19 -11.257 2.413 1.138 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.794 3.378 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.178 4.753 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -12.233 3.645 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.636 4.143 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -15.741 5.935 0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.254 4.581 1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -14.295 6.080 1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -14.373 6.521 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.913 6.652 -0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.923 5.572 -2.091 1.00 0.00 H new ATOM 337 N VAL A 20 -13.767 1.188 -0.494 1.00 0.00 N ATOM 338 CA VAL A 20 -14.617 0.281 -1.257 1.00 0.00 C ATOM 339 C VAL A 20 -15.268 -0.758 -0.348 1.00 0.00 C ATOM 340 O VAL A 20 -16.477 -0.981 -0.417 1.00 0.00 O ATOM 341 CB VAL A 20 -13.789 -0.423 -2.336 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.647 -1.470 -3.051 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.300 0.610 -3.355 1.00 0.00 C ATOM 0 H VAL A 20 -12.771 1.111 -0.700 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.406 0.868 -1.726 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.936 -0.915 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -14.052 -1.967 -3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -14.998 -2.208 -2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.503 -0.982 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.710 0.111 -4.124 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -14.157 1.100 -3.816 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.684 1.355 -2.851 1.00 0.00 H new ATOM 353 N THR A 21 -14.466 -1.382 0.507 1.00 0.00 N ATOM 354 CA THR A 21 -14.976 -2.385 1.433 1.00 0.00 C ATOM 355 C THR A 21 -15.741 -1.734 2.583 1.00 0.00 C ATOM 356 O THR A 21 -16.274 -2.424 3.451 1.00 0.00 O ATOM 357 CB THR A 21 -13.815 -3.216 1.994 1.00 0.00 C ATOM 358 OG1 THR A 21 -13.013 -3.686 0.920 1.00 0.00 O ATOM 359 CG2 THR A 21 -14.351 -4.410 2.791 1.00 0.00 C ATOM 0 H THR A 21 -13.463 -1.212 0.578 1.00 0.00 H new ATOM 0 HA THR A 21 -15.661 -3.033 0.886 1.00 0.00 H new ATOM 0 HB THR A 21 -13.218 -2.590 2.657 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.394 -2.979 0.640 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.516 -4.990 3.183 1.00 0.00 H new ATOM 0 HG22 THR A 21 -14.963 -4.050 3.618 1.00 0.00 H new ATOM 0 HG23 THR A 21 -14.957 -5.040 2.139 1.00 0.00 H new