USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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= -1.87! K(o=-1.9!,f=-0.62) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.52! USER MOD Single : A 17 HIS : no HD1:sc= -4.45! C(o=-4.5!,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 89:sc= -0.278 USER MOD ----------------------------------------------------------------- ATOM 189 N HIS A 11 -1.411 1.758 5.548 1.00 0.00 N ATOM 190 CA HIS A 11 -1.852 0.714 6.517 1.00 0.00 C ATOM 191 C HIS A 11 -2.440 -0.482 5.776 1.00 0.00 C ATOM 192 O HIS A 11 -1.802 -1.508 5.630 1.00 0.00 O ATOM 193 CB HIS A 11 -2.914 1.395 7.382 1.00 0.00 C ATOM 194 CG HIS A 11 -3.385 0.438 8.443 1.00 0.00 C ATOM 195 ND1 HIS A 11 -3.417 0.780 9.785 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.842 -0.854 8.374 1.00 0.00 C ATOM 197 CE1 HIS A 11 -3.878 -0.286 10.464 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.154 -1.310 9.652 1.00 0.00 N ATOM 0 HA HIS A 11 -1.026 0.334 7.118 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.502 2.292 7.843 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.754 1.711 6.764 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.944 -1.430 7.466 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.009 -0.311 11.536 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.515 -2.228 9.912 1.00 0.00 H new ATOM 206 N VAL A 12 -3.646 -0.370 5.303 1.00 0.00 N ATOM 207 CA VAL A 12 -4.246 -1.520 4.575 1.00 0.00 C ATOM 208 C VAL A 12 -3.297 -1.992 3.482 1.00 0.00 C ATOM 209 O VAL A 12 -3.382 -3.116 3.027 1.00 0.00 O ATOM 210 CB VAL A 12 -5.560 -1.025 3.980 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.643 -1.117 5.050 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.418 0.425 3.504 1.00 0.00 C ATOM 0 H VAL A 12 -4.237 0.457 5.386 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.423 -2.366 5.239 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.828 -1.641 3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.590 -0.766 4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.749 -2.153 5.373 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.365 -0.498 5.903 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.364 0.764 3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.149 1.060 4.348 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.640 0.484 2.743 1.00 0.00 H new ATOM 222 N GLY A 13 -2.373 -1.159 3.073 1.00 0.00 N ATOM 223 CA GLY A 13 -1.401 -1.598 2.031 1.00 0.00 C ATOM 224 C GLY A 13 -0.938 -3.000 2.414 1.00 0.00 C ATOM 225 O GLY A 13 -0.845 -3.892 1.594 1.00 0.00 O ATOM 0 H GLY A 13 -2.252 -0.205 3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.868 -1.602 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.555 -0.913 1.980 1.00 0.00 H new ATOM 229 N LYS A 14 -0.700 -3.202 3.682 1.00 0.00 N ATOM 230 CA LYS A 14 -0.302 -4.545 4.165 1.00 0.00 C ATOM 231 C LYS A 14 -1.559 -5.396 4.321 1.00 0.00 C ATOM 232 O LYS A 14 -1.539 -6.596 4.127 1.00 0.00 O ATOM 233 CB LYS A 14 0.364 -4.302 5.520 1.00 0.00 C ATOM 234 CG LYS A 14 1.568 -3.374 5.342 1.00 0.00 C ATOM 235 CD LYS A 14 2.361 -3.311 6.649 1.00 0.00 C ATOM 236 CE LYS A 14 2.492 -1.855 7.099 1.00 0.00 C ATOM 237 NZ LYS A 14 1.492 -1.698 8.191 1.00 0.00 N ATOM 0 H LYS A 14 -0.766 -2.486 4.405 1.00 0.00 H new ATOM 0 HA LYS A 14 0.372 -5.066 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.351 -3.858 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.683 -5.249 5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.205 -3.737 4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.233 -2.376 5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.859 -3.897 7.419 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.349 -3.749 6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.500 -1.641 7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.290 -1.168 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.522 -0.723 8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.541 -1.902 7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.714 -2.359 8.962 1.00 0.00 H new ATOM 251 N THR A 15 -2.667 -4.783 4.658 1.00 0.00 N ATOM 252 CA THR A 15 -3.919 -5.577 4.802 1.00 0.00 C ATOM 253 C THR A 15 -4.125 -6.419 3.543 1.00 0.00 C ATOM 254 O THR A 15 -3.746 -7.569 3.489 1.00 0.00 O ATOM 255 CB THR A 15 -5.057 -4.569 4.954 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.044 -4.036 6.272 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.383 -5.286 4.705 1.00 0.00 C ATOM 0 H THR A 15 -2.756 -3.783 4.837 1.00 0.00 H new ATOM 0 HA THR A 15 -3.878 -6.248 5.660 1.00 0.00 H new ATOM 0 HB THR A 15 -4.934 -3.756 4.238 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.957 -3.797 6.537 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.205 -4.578 4.810 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.389 -5.701 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.503 -6.091 5.430 1.00 0.00 H new ATOM 265 N ILE A 16 -4.719 -5.846 2.527 1.00 0.00 N ATOM 266 CA ILE A 16 -4.942 -6.609 1.265 1.00 0.00 C ATOM 267 C ILE A 16 -3.715 -7.448 0.953 1.00 0.00 C ATOM 268 O ILE A 16 -3.811 -8.548 0.445 1.00 0.00 O ATOM 269 CB ILE A 16 -5.143 -5.555 0.180 1.00 0.00 C ATOM 270 CG1 ILE A 16 -5.110 -6.229 -1.194 1.00 0.00 C ATOM 271 CG2 ILE A 16 -4.029 -4.508 0.257 1.00 0.00 C ATOM 272 CD1 ILE A 16 -6.047 -7.438 -1.192 1.00 0.00 C ATOM 0 H ILE A 16 -5.058 -4.884 2.518 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.797 -7.282 1.338 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.106 -5.066 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.414 -5.521 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.094 -6.543 -1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.179 -3.759 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.050 -4.026 1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.063 -4.993 0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.024 -7.918 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.723 -8.148 -0.431 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.063 -7.110 -0.973 1.00 0.00 H new ATOM 284 N HIS A 17 -2.557 -6.942 1.263 1.00 0.00 N ATOM 285 CA HIS A 17 -1.330 -7.719 0.992 1.00 0.00 C ATOM 286 C HIS A 17 -1.378 -9.024 1.778 1.00 0.00 C ATOM 287 O HIS A 17 -0.987 -10.064 1.291 1.00 0.00 O ATOM 288 CB HIS A 17 -0.178 -6.819 1.459 1.00 0.00 C ATOM 289 CG HIS A 17 1.062 -7.641 1.695 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.297 -7.285 1.177 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.272 -8.798 2.399 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.187 -8.213 1.577 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.613 -9.159 2.326 1.00 0.00 N ATOM 0 H HIS A 17 -2.412 -6.027 1.690 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.213 -7.987 -0.058 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.022 -6.053 0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.460 -6.301 2.376 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.510 -9.348 2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.237 -8.195 1.323 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.061 -9.970 2.752 1.00 0.00 H new ATOM 301 N ARG A 18 -1.844 -8.983 2.995 1.00 0.00 N ATOM 302 CA ARG A 18 -1.898 -10.236 3.799 1.00 0.00 C ATOM 303 C ARG A 18 -2.887 -11.207 3.165 1.00 0.00 C ATOM 304 O ARG A 18 -2.746 -12.409 3.255 1.00 0.00 O ATOM 305 CB ARG A 18 -2.355 -9.786 5.186 1.00 0.00 C ATOM 306 CG ARG A 18 -3.877 -9.677 5.233 1.00 0.00 C ATOM 307 CD ARG A 18 -4.476 -11.013 5.678 1.00 0.00 C ATOM 308 NE ARG A 18 -5.456 -10.660 6.741 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.679 -10.341 6.420 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.929 -9.184 5.870 1.00 0.00 N ATOM 311 NH2 ARG A 18 -7.654 -11.179 6.647 1.00 0.00 N ATOM 0 H ARG A 18 -2.187 -8.145 3.464 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.943 -10.758 3.849 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.011 -10.496 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.907 -8.823 5.429 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.174 -8.887 5.923 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.262 -9.404 4.251 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.962 -11.524 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.706 -11.684 6.058 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.171 -10.668 7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.168 -8.529 5.691 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.886 -8.935 5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.459 -12.084 7.076 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.610 -10.929 6.396 1.00 0.00 H new ATOM 325 N LEU A 19 -3.883 -10.686 2.516 1.00 0.00 N ATOM 326 CA LEU A 19 -4.884 -11.571 1.859 1.00 0.00 C ATOM 327 C LEU A 19 -4.193 -12.441 0.817 1.00 0.00 C ATOM 328 O LEU A 19 -4.202 -13.653 0.894 1.00 0.00 O ATOM 329 CB LEU A 19 -5.882 -10.623 1.196 1.00 0.00 C ATOM 330 CG LEU A 19 -7.199 -10.646 1.969 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.591 -9.218 2.348 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.293 -11.258 1.091 1.00 0.00 C ATOM 0 H LEU A 19 -4.050 -9.685 2.410 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.376 -12.241 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.479 -9.611 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.050 -10.921 0.161 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.081 -11.243 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.531 -9.233 2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.811 -8.780 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.711 -8.621 1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.234 -11.275 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.412 -10.660 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.014 -12.276 0.818 1.00 0.00 H new ATOM 344 N VAL A 20 -3.584 -11.825 -0.148 1.00 0.00 N ATOM 345 CA VAL A 20 -2.872 -12.614 -1.200 1.00 0.00 C ATOM 346 C VAL A 20 -2.054 -13.704 -0.520 1.00 0.00 C ATOM 347 O VAL A 20 -1.848 -14.777 -1.052 1.00 0.00 O ATOM 348 CB VAL A 20 -1.933 -11.631 -1.938 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.547 -10.240 -1.969 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.582 -11.544 -1.220 1.00 0.00 C ATOM 0 H VAL A 20 -3.544 -10.812 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.566 -13.079 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.791 -12.000 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.876 -9.558 -2.491 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.504 -10.276 -2.489 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.701 -9.888 -0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.068 -10.849 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.734 -11.192 -0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.118 -12.530 -1.198 1.00 0.00 H new ATOM 360 N THR A 21 -1.567 -13.414 0.653 1.00 0.00 N ATOM 361 CA THR A 21 -0.741 -14.404 1.375 1.00 0.00 C ATOM 362 C THR A 21 -1.629 -15.364 2.166 1.00 0.00 C ATOM 363 O THR A 21 -1.632 -16.558 1.940 1.00 0.00 O ATOM 364 CB THR A 21 0.135 -13.578 2.318 1.00 0.00 C ATOM 365 OG1 THR A 21 0.220 -12.245 1.834 1.00 0.00 O ATOM 366 CG2 THR A 21 1.535 -14.187 2.387 1.00 0.00 C ATOM 0 H THR A 21 -1.709 -12.529 1.140 1.00 0.00 H new ATOM 0 HA THR A 21 -0.145 -15.015 0.697 1.00 0.00 H new ATOM 0 HB THR A 21 -0.306 -13.578 3.315 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.518 -11.715 2.203 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.156 -13.596 3.060 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.469 -15.210 2.759 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.980 -14.191 1.392 1.00 0.00 H new ATOM 374 N GLY A 22 -2.382 -14.847 3.094 1.00 0.00 N ATOM 375 CA GLY A 22 -3.275 -15.721 3.906 1.00 0.00 C ATOM 376 C GLY A 22 -2.839 -15.676 5.372 1.00 0.00 C ATOM 377 O GLY A 22 -1.797 -15.102 5.642 1.00 0.00 O ATOM 378 OXT GLY A 22 -3.555 -16.216 6.199 1.00 0.00 O ATOM 0 H GLY A 22 -2.419 -13.855 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.309 -15.389 3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.234 -16.745 3.535 1.00 0.00 H new