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+ -150:sc= -0.188 (180deg=-1.84!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.318 F(o=-2.1,f=-0.32) USER MOD Single : A 21 THR OG1 : rot 76:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.557 5.385 3.689 1.00 0.00 N ATOM 141 CA GLY A 8 1.717 4.605 4.947 1.00 0.00 C ATOM 142 C GLY A 8 0.645 3.511 4.993 1.00 0.00 C ATOM 143 O GLY A 8 0.866 2.432 5.508 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.711 4.160 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.623 5.261 5.812 1.00 0.00 H new ATOM 147 N ILE A 9 -0.515 3.783 4.455 1.00 0.00 N ATOM 148 CA ILE A 9 -1.606 2.766 4.461 1.00 0.00 C ATOM 149 C ILE A 9 -1.466 1.831 3.258 1.00 0.00 C ATOM 150 O ILE A 9 -1.685 0.641 3.353 1.00 0.00 O ATOM 151 CB ILE A 9 -2.898 3.574 4.362 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.974 4.561 5.528 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.099 2.628 4.420 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.868 5.740 5.140 1.00 0.00 C ATOM 0 H ILE A 9 -0.754 4.669 4.010 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.582 2.140 5.353 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.910 4.121 3.419 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.372 4.065 6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.976 4.916 5.783 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.021 3.205 4.349 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.048 1.923 3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.085 2.080 5.362 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.923 6.444 5.970 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.451 6.241 4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.869 5.376 4.906 1.00 0.00 H new ATOM 166 N VAL A 10 -1.102 2.357 2.123 1.00 0.00 N ATOM 167 CA VAL A 10 -0.951 1.484 0.922 1.00 0.00 C ATOM 168 C VAL A 10 0.118 0.415 1.182 1.00 0.00 C ATOM 169 O VAL A 10 -0.042 -0.734 0.820 1.00 0.00 O ATOM 170 CB VAL A 10 -0.527 2.423 -0.211 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.162 1.625 -1.321 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.767 3.113 -0.785 1.00 0.00 C ATOM 0 H VAL A 10 -0.903 3.346 1.973 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.872 0.955 0.675 1.00 0.00 H new ATOM 0 HB VAL A 10 0.166 3.167 0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.460 2.300 -2.123 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.044 1.128 -0.918 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.528 0.878 -1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.470 3.783 -1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.455 2.361 -1.172 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.260 3.687 -0.000 1.00 0.00 H new ATOM 182 N HIS A 11 1.206 0.782 1.804 1.00 0.00 N ATOM 183 CA HIS A 11 2.276 -0.220 2.080 1.00 0.00 C ATOM 184 C HIS A 11 1.813 -1.215 3.145 1.00 0.00 C ATOM 185 O HIS A 11 1.829 -2.412 2.940 1.00 0.00 O ATOM 186 CB HIS A 11 3.466 0.591 2.591 1.00 0.00 C ATOM 187 CG HIS A 11 3.933 1.527 1.516 1.00 0.00 C ATOM 188 ND1 HIS A 11 4.511 2.754 1.798 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.917 1.424 0.153 1.00 0.00 C ATOM 190 CE1 HIS A 11 4.817 3.337 0.624 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.474 2.566 -0.414 1.00 0.00 N ATOM 0 H HIS A 11 1.400 1.728 2.132 1.00 0.00 H new ATOM 0 HA HIS A 11 2.529 -0.799 1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.181 1.154 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.276 -0.077 2.883 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.530 0.582 -0.401 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.282 4.307 0.531 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.595 2.771 -1.406 1.00 0.00 H new ATOM 199 N VAL A 12 1.396 -0.728 4.278 1.00 0.00 N ATOM 200 CA VAL A 12 0.929 -1.648 5.354 1.00 0.00 C ATOM 201 C VAL A 12 -0.057 -2.658 4.765 1.00 0.00 C ATOM 202 O VAL A 12 -0.052 -3.827 5.111 1.00 0.00 O ATOM 203 CB VAL A 12 0.243 -0.744 6.379 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.279 0.175 7.028 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.813 0.099 5.682 1.00 0.00 C ATOM 0 H VAL A 12 1.358 0.265 4.507 1.00 0.00 H new ATOM 0 HA VAL A 12 1.740 -2.218 5.808 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.227 -1.359 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.788 0.818 7.758 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.038 -0.428 7.527 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.751 0.790 6.262 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.303 0.744 6.411 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.341 0.712 4.914 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.553 -0.554 5.220 1.00 0.00 H new ATOM 215 N GLY A 13 -0.892 -2.222 3.861 1.00 0.00 N ATOM 216 CA GLY A 13 -1.863 -3.159 3.236 1.00 0.00 C ATOM 217 C GLY A 13 -1.087 -4.284 2.557 1.00 0.00 C ATOM 218 O GLY A 13 -1.542 -5.407 2.476 1.00 0.00 O ATOM 0 H GLY A 13 -0.942 -1.259 3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.536 -3.566 3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.481 -2.633 2.508 1.00 0.00 H new ATOM 222 N LYS A 14 0.093 -3.991 2.081 1.00 0.00 N ATOM 223 CA LYS A 14 0.907 -5.046 1.419 1.00 0.00 C ATOM 224 C LYS A 14 1.430 -6.017 2.473 1.00 0.00 C ATOM 225 O LYS A 14 1.498 -7.211 2.256 1.00 0.00 O ATOM 226 CB LYS A 14 2.061 -4.302 0.745 1.00 0.00 C ATOM 227 CG LYS A 14 2.976 -5.308 0.043 1.00 0.00 C ATOM 228 CD LYS A 14 4.334 -5.342 0.747 1.00 0.00 C ATOM 229 CE LYS A 14 5.086 -4.039 0.469 1.00 0.00 C ATOM 230 NZ LYS A 14 5.243 -3.995 -1.012 1.00 0.00 N ATOM 0 H LYS A 14 0.526 -3.069 2.123 1.00 0.00 H new ATOM 0 HA LYS A 14 0.335 -5.627 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.672 -3.583 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.626 -3.737 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.523 -6.299 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.104 -5.031 -1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.196 -5.473 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.917 -6.193 0.395 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.529 -3.176 0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.054 -4.027 0.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.114 -3.481 -1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.298 -4.965 -1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.426 -3.508 -1.433 1.00 0.00 H new ATOM 244 N THR A 15 1.783 -5.515 3.622 1.00 0.00 N ATOM 245 CA THR A 15 2.280 -6.412 4.697 1.00 0.00 C ATOM 246 C THR A 15 1.278 -7.549 4.893 1.00 0.00 C ATOM 247 O THR A 15 1.610 -8.610 5.383 1.00 0.00 O ATOM 248 CB THR A 15 2.356 -5.536 5.949 1.00 0.00 C ATOM 249 OG1 THR A 15 3.345 -4.533 5.762 1.00 0.00 O ATOM 250 CG2 THR A 15 2.724 -6.399 7.156 1.00 0.00 C ATOM 0 H THR A 15 1.749 -4.524 3.862 1.00 0.00 H new ATOM 0 HA THR A 15 3.248 -6.857 4.467 1.00 0.00 H new ATOM 0 HB THR A 15 1.388 -5.066 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.395 -3.969 6.562 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.778 -5.774 8.047 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.965 -7.169 7.298 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.692 -6.871 6.985 1.00 0.00 H new ATOM 258 N ILE A 16 0.053 -7.334 4.496 1.00 0.00 N ATOM 259 CA ILE A 16 -0.978 -8.401 4.640 1.00 0.00 C ATOM 260 C ILE A 16 -0.932 -9.333 3.440 1.00 0.00 C ATOM 261 O ILE A 16 -1.074 -10.517 3.578 1.00 0.00 O ATOM 262 CB ILE A 16 -2.316 -7.665 4.707 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.417 -6.911 6.035 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.460 -8.677 4.607 1.00 0.00 C ATOM 265 CD1 ILE A 16 -1.972 -5.462 5.834 1.00 0.00 C ATOM 0 H ILE A 16 -0.278 -6.465 4.078 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.817 -9.015 5.526 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.383 -6.957 3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.442 -6.940 6.405 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.793 -7.393 6.788 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.415 -8.153 4.655 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.388 -9.215 3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.393 -9.385 5.433 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.044 -4.925 6.780 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.940 -5.444 5.484 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.615 -4.983 5.095 1.00 0.00 H new ATOM 277 N HIS A 17 -0.726 -8.820 2.266 1.00 0.00 N ATOM 278 CA HIS A 17 -0.667 -9.722 1.085 1.00 0.00 C ATOM 279 C HIS A 17 0.203 -10.931 1.403 1.00 0.00 C ATOM 280 O HIS A 17 -0.137 -12.052 1.092 1.00 0.00 O ATOM 281 CB HIS A 17 -0.022 -8.899 -0.010 1.00 0.00 C ATOM 282 CG HIS A 17 -1.058 -8.042 -0.683 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.635 -6.849 -0.326 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 -1.632 -8.392 -1.895 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 -2.552 -6.462 -1.298 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 -2.511 -7.427 -2.221 1.00 0.00 N flip ATOM 0 H HIS A 17 -0.597 -7.827 2.071 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.652 -10.089 0.797 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.765 -8.272 0.410 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.450 -9.556 -0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.413 -9.278 -2.473 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.165 -5.573 -1.305 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.077 -7.432 -3.069 1.00 0.00 H new ATOM 294 N ARG A 18 1.327 -10.716 2.026 1.00 0.00 N ATOM 295 CA ARG A 18 2.202 -11.866 2.366 1.00 0.00 C ATOM 296 C ARG A 18 1.589 -12.620 3.535 1.00 0.00 C ATOM 297 O ARG A 18 1.456 -13.828 3.511 1.00 0.00 O ATOM 298 CB ARG A 18 3.551 -11.258 2.750 1.00 0.00 C ATOM 299 CG ARG A 18 4.653 -12.302 2.568 1.00 0.00 C ATOM 300 CD ARG A 18 6.004 -11.691 2.944 1.00 0.00 C ATOM 301 NE ARG A 18 6.484 -12.501 4.099 1.00 0.00 N ATOM 302 CZ ARG A 18 6.885 -11.907 5.190 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.730 -10.917 5.120 1.00 0.00 N ATOM 304 NH2 ARG A 18 6.441 -12.306 6.350 1.00 0.00 N ATOM 0 H ARG A 18 1.674 -9.800 2.312 1.00 0.00 H new ATOM 0 HA ARG A 18 2.317 -12.570 1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.757 -10.385 2.131 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.526 -10.917 3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.450 -13.173 3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.674 -12.648 1.535 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.705 -11.738 2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.901 -10.640 3.214 1.00 0.00 H new ATOM 0 HE ARG A 18 6.499 -13.519 4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.078 -10.607 4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.043 -10.453 5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.781 -13.082 6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.754 -11.842 7.203 1.00 0.00 H new ATOM 318 N LEU A 19 1.182 -11.915 4.547 1.00 0.00 N ATOM 319 CA LEU A 19 0.543 -12.594 5.697 1.00 0.00 C ATOM 320 C LEU A 19 -0.755 -13.237 5.214 1.00 0.00 C ATOM 321 O LEU A 19 -1.322 -14.087 5.871 1.00 0.00 O ATOM 322 CB LEU A 19 0.260 -11.486 6.713 1.00 0.00 C ATOM 323 CG LEU A 19 1.518 -11.213 7.539 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.737 -11.135 6.616 1.00 0.00 C ATOM 325 CD2 LEU A 19 1.359 -9.886 8.283 1.00 0.00 C ATOM 0 H LEU A 19 1.264 -10.901 4.627 1.00 0.00 H new ATOM 0 HA LEU A 19 1.162 -13.376 6.137 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.053 -10.578 6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.560 -11.780 7.368 1.00 0.00 H new ATOM 0 HG LEU A 19 1.660 -12.021 8.256 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.631 -10.940 7.209 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.852 -12.080 6.085 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.597 -10.329 5.896 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.255 -9.690 8.872 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.214 -9.080 7.563 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.494 -9.941 8.944 1.00 0.00 H new ATOM 337 N VAL A 20 -1.233 -12.831 4.062 1.00 0.00 N ATOM 338 CA VAL A 20 -2.504 -13.426 3.546 1.00 0.00 C ATOM 339 C VAL A 20 -2.214 -14.435 2.429 1.00 0.00 C ATOM 340 O VAL A 20 -2.857 -15.461 2.322 1.00 0.00 O ATOM 341 CB VAL A 20 -3.340 -12.234 3.051 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.227 -12.092 1.537 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.806 -12.460 3.425 1.00 0.00 C ATOM 0 H VAL A 20 -0.805 -12.124 3.465 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.042 -13.985 4.312 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.966 -11.323 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.825 -11.243 1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.184 -11.930 1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.590 -13.001 1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.404 -11.618 3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.164 -13.377 2.957 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.896 -12.546 4.508 1.00 0.00 H new ATOM 353 N THR A 21 -1.254 -14.151 1.599 1.00 0.00 N ATOM 354 CA THR A 21 -0.923 -15.092 0.491 1.00 0.00 C ATOM 355 C THR A 21 -0.263 -16.356 1.049 1.00 0.00 C ATOM 356 O THR A 21 0.045 -17.279 0.320 1.00 0.00 O ATOM 357 CB THR A 21 0.053 -14.326 -0.402 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.602 -13.191 -0.952 1.00 0.00 O ATOM 359 CG2 THR A 21 0.537 -15.235 -1.532 1.00 0.00 C ATOM 0 H THR A 21 -0.682 -13.307 1.638 1.00 0.00 H new ATOM 0 HA THR A 21 -1.809 -15.413 -0.056 1.00 0.00 H new ATOM 0 HB THR A 21 0.909 -14.001 0.190 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.676 -12.493 -0.268 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.233 -14.687 -2.167 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.040 -16.105 -1.109 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.316 -15.562 -2.126 1.00 0.00 H new ATOM 367 N GLY A 22 -0.043 -16.408 2.335 1.00 0.00 N ATOM 368 CA GLY A 22 0.596 -17.614 2.933 1.00 0.00 C ATOM 369 C GLY A 22 2.055 -17.697 2.479 1.00 0.00 C ATOM 370 O GLY A 22 2.903 -17.175 3.182 1.00 0.00 O ATOM 371 OXT GLY A 22 2.298 -18.282 1.437 1.00 0.00 O ATOM 0 H GLY A 22 -0.278 -15.668 2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.545 -17.564 4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.058 -18.512 2.629 1.00 0.00 H new