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=-0.0099) 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= -0.346 X(o=-0.35,f=0.041) USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.93 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.216 5.470 3.699 1.00 0.00 N ATOM 141 CA GLY A 8 1.265 4.795 5.025 1.00 0.00 C ATOM 142 C GLY A 8 0.235 3.661 5.039 1.00 0.00 C ATOM 143 O GLY A 8 0.468 2.602 5.587 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.264 4.400 5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.051 5.509 5.820 1.00 0.00 H new ATOM 147 N ILE A 9 -0.902 3.881 4.434 1.00 0.00 N ATOM 148 CA ILE A 9 -1.955 2.824 4.398 1.00 0.00 C ATOM 149 C ILE A 9 -1.713 1.874 3.221 1.00 0.00 C ATOM 150 O ILE A 9 -1.893 0.679 3.326 1.00 0.00 O ATOM 151 CB ILE A 9 -3.269 3.584 4.209 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.519 4.481 5.424 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.420 2.589 4.065 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.026 5.845 4.955 1.00 0.00 C ATOM 0 H ILE A 9 -1.148 4.751 3.961 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.960 2.215 5.302 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.206 4.198 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.250 4.018 6.087 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.599 4.600 5.997 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.356 3.132 3.930 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.243 1.951 3.199 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.483 1.974 4.962 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.204 6.484 5.820 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.280 6.308 4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.956 5.717 4.401 1.00 0.00 H new ATOM 166 N VAL A 10 -1.312 2.397 2.098 1.00 0.00 N ATOM 167 CA VAL A 10 -1.063 1.513 0.922 1.00 0.00 C ATOM 168 C VAL A 10 0.049 0.511 1.245 1.00 0.00 C ATOM 169 O VAL A 10 -0.021 -0.646 0.882 1.00 0.00 O ATOM 170 CB VAL A 10 -0.634 2.452 -0.209 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.057 1.647 -1.312 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.869 3.146 -0.789 1.00 0.00 C ATOM 0 H VAL A 10 -1.146 3.391 1.941 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.945 0.934 0.648 1.00 0.00 H new ATOM 0 HB VAL A 10 0.057 3.198 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.361 2.318 -2.116 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.936 1.149 -0.903 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.633 0.900 -1.704 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.566 3.815 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.558 2.397 -1.180 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.364 3.721 -0.007 1.00 0.00 H new ATOM 182 N HIS A 11 1.074 0.945 1.927 1.00 0.00 N ATOM 183 CA HIS A 11 2.185 0.014 2.274 1.00 0.00 C ATOM 184 C HIS A 11 1.715 -1.004 3.313 1.00 0.00 C ATOM 185 O HIS A 11 1.798 -2.198 3.112 1.00 0.00 O ATOM 186 CB HIS A 11 3.283 0.902 2.855 1.00 0.00 C ATOM 187 CG HIS A 11 4.248 1.283 1.766 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.615 1.092 1.890 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.059 1.846 0.527 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.191 1.531 0.756 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.287 2.001 -0.108 1.00 0.00 N ATOM 0 H HIS A 11 1.190 1.903 2.258 1.00 0.00 H new ATOM 0 HA HIS A 11 2.534 -0.551 1.409 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.846 1.797 3.298 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.807 0.376 3.653 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.103 2.126 0.110 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.254 1.506 0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.460 2.390 -1.035 1.00 0.00 H new ATOM 199 N VAL A 12 1.216 -0.536 4.421 1.00 0.00 N ATOM 200 CA VAL A 12 0.732 -1.471 5.474 1.00 0.00 C ATOM 201 C VAL A 12 -0.178 -2.527 4.842 1.00 0.00 C ATOM 202 O VAL A 12 -0.141 -3.693 5.195 1.00 0.00 O ATOM 203 CB VAL A 12 -0.045 -0.591 6.454 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.918 0.364 7.161 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.089 0.215 5.695 1.00 0.00 C ATOM 0 H VAL A 12 1.122 0.455 4.644 1.00 0.00 H new ATOM 0 HA VAL A 12 1.541 -2.005 5.973 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.538 -1.222 7.193 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.362 0.990 7.859 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.666 -0.211 7.706 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.413 0.995 6.422 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.643 0.842 6.393 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.595 0.845 4.955 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.778 -0.464 5.192 1.00 0.00 H new ATOM 215 N GLY A 13 -0.984 -2.131 3.896 1.00 0.00 N ATOM 216 CA GLY A 13 -1.884 -3.109 3.228 1.00 0.00 C ATOM 217 C GLY A 13 -1.034 -4.174 2.540 1.00 0.00 C ATOM 218 O GLY A 13 -1.481 -5.277 2.294 1.00 0.00 O ATOM 0 H GLY A 13 -1.057 -1.172 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.548 -3.571 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.516 -2.602 2.499 1.00 0.00 H new ATOM 222 N LYS A 14 0.194 -3.855 2.232 1.00 0.00 N ATOM 223 CA LYS A 14 1.073 -4.856 1.568 1.00 0.00 C ATOM 224 C LYS A 14 1.563 -5.872 2.594 1.00 0.00 C ATOM 225 O LYS A 14 1.631 -7.056 2.329 1.00 0.00 O ATOM 226 CB LYS A 14 2.240 -4.052 0.998 1.00 0.00 C ATOM 227 CG LYS A 14 3.222 -4.997 0.303 1.00 0.00 C ATOM 228 CD LYS A 14 4.640 -4.439 0.429 1.00 0.00 C ATOM 229 CE LYS A 14 4.728 -3.100 -0.305 1.00 0.00 C ATOM 230 NZ LYS A 14 6.037 -2.520 0.106 1.00 0.00 N ATOM 0 H LYS A 14 0.624 -2.948 2.411 1.00 0.00 H new ATOM 0 HA LYS A 14 0.555 -5.413 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.872 -3.309 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.745 -3.509 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.169 -5.989 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.955 -5.108 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.899 -4.308 1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.358 -5.144 0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.679 -3.238 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.902 -2.444 -0.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.169 -1.599 -0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.052 -2.393 1.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.805 -3.163 -0.175 1.00 0.00 H new ATOM 244 N THR A 15 1.885 -5.422 3.773 1.00 0.00 N ATOM 245 CA THR A 15 2.347 -6.371 4.820 1.00 0.00 C ATOM 246 C THR A 15 1.297 -7.467 4.996 1.00 0.00 C ATOM 247 O THR A 15 1.574 -8.536 5.504 1.00 0.00 O ATOM 248 CB THR A 15 2.475 -5.533 6.094 1.00 0.00 C ATOM 249 OG1 THR A 15 3.528 -4.594 5.937 1.00 0.00 O ATOM 250 CG2 THR A 15 2.777 -6.450 7.281 1.00 0.00 C ATOM 0 H THR A 15 1.848 -4.443 4.056 1.00 0.00 H new ATOM 0 HA THR A 15 3.291 -6.855 4.569 1.00 0.00 H new ATOM 0 HB THR A 15 1.540 -5.003 6.277 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.610 -4.055 6.752 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.868 -5.853 8.188 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.967 -7.170 7.400 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.711 -6.982 7.101 1.00 0.00 H new ATOM 258 N ILE A 16 0.091 -7.207 4.564 1.00 0.00 N ATOM 259 CA ILE A 16 -0.985 -8.233 4.690 1.00 0.00 C ATOM 260 C ILE A 16 -0.942 -9.181 3.499 1.00 0.00 C ATOM 261 O ILE A 16 -1.069 -10.367 3.654 1.00 0.00 O ATOM 262 CB ILE A 16 -2.294 -7.441 4.720 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.508 -6.869 6.123 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.465 -8.359 4.364 1.00 0.00 C ATOM 265 CD1 ILE A 16 -1.776 -5.532 6.249 1.00 0.00 C ATOM 0 H ILE A 16 -0.195 -6.329 4.130 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.873 -8.848 5.583 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.240 -6.629 3.995 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.573 -6.731 6.312 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.139 -7.569 6.872 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.394 -7.789 4.387 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.315 -8.769 3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.521 -9.174 5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.929 -5.126 7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.710 -5.683 6.078 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.166 -4.833 5.510 1.00 0.00 H new ATOM 277 N HIS A 17 -0.756 -8.685 2.314 1.00 0.00 N ATOM 278 CA HIS A 17 -0.700 -9.608 1.151 1.00 0.00 C ATOM 279 C HIS A 17 0.217 -10.780 1.476 1.00 0.00 C ATOM 280 O HIS A 17 -0.121 -11.923 1.262 1.00 0.00 O ATOM 281 CB HIS A 17 -0.110 -8.788 0.021 1.00 0.00 C ATOM 282 CG HIS A 17 -1.173 -7.912 -0.583 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.343 -7.795 -1.953 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.130 -7.108 -0.016 1.00 0.00 C ATOM 285 CE1 HIS A 17 -2.367 -6.948 -2.164 1.00 0.00 C ATOM 286 NE2 HIS A 17 -2.883 -6.499 -1.017 1.00 0.00 N ATOM 0 H HIS A 17 -0.641 -7.694 2.099 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.679 -10.011 0.894 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.710 -8.175 0.394 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.306 -9.448 -0.740 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.277 -6.969 1.045 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.728 -6.666 -3.142 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.661 -5.850 -0.899 1.00 0.00 H new ATOM 294 N ARG A 18 1.376 -10.506 2.004 1.00 0.00 N ATOM 295 CA ARG A 18 2.298 -11.615 2.354 1.00 0.00 C ATOM 296 C ARG A 18 1.756 -12.332 3.579 1.00 0.00 C ATOM 297 O ARG A 18 1.678 -13.544 3.621 1.00 0.00 O ATOM 298 CB ARG A 18 3.641 -10.949 2.657 1.00 0.00 C ATOM 299 CG ARG A 18 4.769 -11.966 2.478 1.00 0.00 C ATOM 300 CD ARG A 18 6.114 -11.236 2.439 1.00 0.00 C ATOM 301 NE ARG A 18 6.911 -11.837 3.543 1.00 0.00 N ATOM 302 CZ ARG A 18 7.520 -12.978 3.362 1.00 0.00 C ATOM 303 NH1 ARG A 18 6.865 -14.096 3.511 1.00 0.00 N ATOM 304 NH2 ARG A 18 8.782 -12.999 3.032 1.00 0.00 N ATOM 0 H ARG A 18 1.721 -9.568 2.207 1.00 0.00 H new ATOM 0 HA ARG A 18 2.402 -12.352 1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.795 -10.099 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.645 -10.562 3.676 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.757 -12.686 3.297 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.622 -12.529 1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.608 -11.371 1.477 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.985 -10.163 2.584 1.00 0.00 H new ATOM 0 HE ARG A 18 6.982 -11.358 4.441 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.878 -14.079 3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.340 -14.988 3.370 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.293 -12.124 2.915 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.257 -13.890 2.891 1.00 0.00 H new ATOM 318 N LEU A 19 1.350 -11.591 4.567 1.00 0.00 N ATOM 319 CA LEU A 19 0.780 -12.235 5.772 1.00 0.00 C ATOM 320 C LEU A 19 -0.487 -12.987 5.368 1.00 0.00 C ATOM 321 O LEU A 19 -0.974 -13.835 6.088 1.00 0.00 O ATOM 322 CB LEU A 19 0.449 -11.085 6.724 1.00 0.00 C ATOM 323 CG LEU A 19 0.488 -11.589 8.168 1.00 0.00 C ATOM 324 CD1 LEU A 19 -0.556 -12.691 8.353 1.00 0.00 C ATOM 325 CD2 LEU A 19 1.879 -12.151 8.473 1.00 0.00 C ATOM 0 H LEU A 19 1.389 -10.572 4.591 1.00 0.00 H new ATOM 0 HA LEU A 19 1.458 -12.948 6.240 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.164 -10.273 6.592 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.538 -10.682 6.495 1.00 0.00 H new ATOM 0 HG LEU A 19 0.270 -10.764 8.846 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.528 -13.050 9.382 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.547 -12.294 8.134 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.338 -13.516 7.675 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.909 -12.511 9.502 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.095 -12.976 7.794 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.625 -11.367 8.341 1.00 0.00 H new ATOM 337 N VAL A 20 -1.031 -12.676 4.215 1.00 0.00 N ATOM 338 CA VAL A 20 -2.275 -13.382 3.780 1.00 0.00 C ATOM 339 C VAL A 20 -1.962 -14.418 2.694 1.00 0.00 C ATOM 340 O VAL A 20 -2.507 -15.503 2.683 1.00 0.00 O ATOM 341 CB VAL A 20 -3.217 -12.275 3.278 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.183 -12.193 1.754 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.644 -12.588 3.731 1.00 0.00 C ATOM 0 H VAL A 20 -0.673 -11.975 3.566 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.737 -13.945 4.591 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.890 -11.320 3.690 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.856 -11.404 1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.168 -11.970 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.501 -13.146 1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.317 -11.807 3.378 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.954 -13.548 3.318 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.679 -12.633 4.820 1.00 0.00 H new ATOM 353 N THR A 21 -1.088 -14.092 1.787 1.00 0.00 N ATOM 354 CA THR A 21 -0.742 -15.060 0.707 1.00 0.00 C ATOM 355 C THR A 21 -0.108 -16.319 1.308 1.00 0.00 C ATOM 356 O THR A 21 0.086 -17.309 0.631 1.00 0.00 O ATOM 357 CB THR A 21 0.263 -14.324 -0.179 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.420 -13.356 -0.964 1.00 0.00 O ATOM 359 CG2 THR A 21 0.965 -15.325 -1.097 1.00 0.00 C ATOM 0 H THR A 21 -0.597 -13.199 1.744 1.00 0.00 H new ATOM 0 HA THR A 21 -1.619 -15.383 0.146 1.00 0.00 H new ATOM 0 HB THR A 21 1.004 -13.827 0.447 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.541 -12.536 -0.440 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.681 -14.799 -1.728 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.489 -16.067 -0.494 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.226 -15.824 -1.724 1.00 0.00 H new ATOM 367 N GLY A 22 0.215 -16.290 2.574 1.00 0.00 N ATOM 368 CA GLY A 22 0.834 -17.487 3.210 1.00 0.00 C ATOM 369 C GLY A 22 0.052 -17.857 4.472 1.00 0.00 C ATOM 370 O GLY A 22 -1.145 -18.067 4.363 1.00 0.00 O ATOM 371 OXT GLY A 22 0.664 -17.924 5.525 1.00 0.00 O ATOM 0 H GLY A 22 0.077 -15.491 3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.834 -18.324 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.874 -17.281 3.461 1.00 0.00 H new