USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 12 HIS : no HD1:sc= -1.01 K(o=-1,f=-2.8!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.540 -1.602 0.018 1.00 0.00 N ATOM 164 CA HIS A 12 0.792 -2.953 -0.454 1.00 0.00 C ATOM 165 C HIS A 12 2.001 -2.953 -1.390 1.00 0.00 C ATOM 166 O HIS A 12 2.770 -3.912 -1.419 1.00 0.00 O ATOM 167 CB HIS A 12 -0.462 -3.545 -1.102 1.00 0.00 C ATOM 168 CG HIS A 12 -0.535 -3.338 -2.596 1.00 0.00 C ATOM 169 ND1 HIS A 12 -0.428 -2.090 -3.186 1.00 0.00 N ATOM 170 CD2 HIS A 12 -0.705 -4.232 -3.613 1.00 0.00 C ATOM 171 CE1 HIS A 12 -0.532 -2.239 -4.499 1.00 0.00 C ATOM 172 NE2 HIS A 12 -0.704 -3.566 -4.761 1.00 0.00 N ATOM 0 HA HIS A 12 1.032 -3.598 0.391 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.498 -4.614 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.343 -3.099 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.821 -5.300 -3.502 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.488 -1.448 -5.233 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.814 -3.979 -5.687 1.00 0.00 H new ATOM 180 N LYS A 13 2.132 -1.865 -2.136 1.00 0.00 N ATOM 181 CA LYS A 13 3.233 -1.727 -3.072 1.00 0.00 C ATOM 182 C LYS A 13 4.530 -1.490 -2.296 1.00 0.00 C ATOM 183 O LYS A 13 5.613 -1.837 -2.766 1.00 0.00 O ATOM 184 CB LYS A 13 2.928 -0.638 -4.104 1.00 0.00 C ATOM 185 CG LYS A 13 2.771 0.726 -3.430 1.00 0.00 C ATOM 186 CD LYS A 13 3.542 1.806 -4.193 1.00 0.00 C ATOM 187 CE LYS A 13 2.803 2.206 -5.472 1.00 0.00 C ATOM 188 NZ LYS A 13 3.261 3.534 -5.940 1.00 0.00 N ATOM 0 H LYS A 13 1.493 -1.071 -2.110 1.00 0.00 H new ATOM 0 HA LYS A 13 3.364 -2.647 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.731 -0.594 -4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.015 -0.889 -4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.715 0.993 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.133 0.672 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.675 2.681 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.537 1.439 -4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.977 1.460 -6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.729 2.229 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.750 3.791 -6.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.073 4.245 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.282 3.500 -6.136 1.00 0.00 H new ATOM 201 N THR A 14 4.378 -0.903 -1.117 1.00 0.00 N ATOM 202 CA THR A 14 5.524 -0.616 -0.271 1.00 0.00 C ATOM 203 C THR A 14 6.033 -1.898 0.389 1.00 0.00 C ATOM 204 O THR A 14 7.203 -1.989 0.759 1.00 0.00 O ATOM 205 CB THR A 14 5.112 0.463 0.733 1.00 0.00 C ATOM 206 OG1 THR A 14 4.206 -0.204 1.607 1.00 0.00 O ATOM 207 CG2 THR A 14 4.267 1.566 0.093 1.00 0.00 C ATOM 0 H THR A 14 3.479 -0.619 -0.728 1.00 0.00 H new ATOM 0 HA THR A 14 6.361 -0.234 -0.855 1.00 0.00 H new ATOM 0 HB THR A 14 6.004 0.902 1.180 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.890 0.423 2.291 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.002 2.306 0.848 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.838 2.047 -0.701 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.359 1.132 -0.325 1.00 0.00 H new ATOM 215 N ASP A 15 5.128 -2.858 0.520 1.00 0.00 N ATOM 216 CA ASP A 15 5.472 -4.132 1.129 1.00 0.00 C ATOM 217 C ASP A 15 6.345 -4.936 0.163 1.00 0.00 C ATOM 218 O ASP A 15 7.151 -5.761 0.591 1.00 0.00 O ATOM 219 CB ASP A 15 4.217 -4.955 1.428 1.00 0.00 C ATOM 220 CG ASP A 15 3.461 -4.544 2.693 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.222 -3.352 2.936 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.106 -5.521 3.458 1.00 0.00 O ATOM 0 H ASP A 15 4.158 -2.779 0.215 1.00 0.00 H new ATOM 0 HA ASP A 15 6.002 -3.929 2.060 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.540 -4.879 0.577 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.501 -6.004 1.517 1.00 0.00 H new ATOM 228 N SER A 16 6.156 -4.667 -1.120 1.00 0.00 N ATOM 229 CA SER A 16 6.916 -5.354 -2.149 1.00 0.00 C ATOM 230 C SER A 16 8.345 -4.810 -2.195 1.00 0.00 C ATOM 231 O SER A 16 9.255 -5.483 -2.680 1.00 0.00 O ATOM 232 CB SER A 16 6.248 -5.210 -3.517 1.00 0.00 C ATOM 233 OG SER A 16 6.675 -6.219 -4.429 1.00 0.00 O ATOM 0 H SER A 16 5.487 -3.982 -1.470 1.00 0.00 H new ATOM 0 HA SER A 16 6.946 -6.415 -1.901 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.166 -5.262 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.476 -4.228 -3.930 1.00 0.00 H new ATOM 0 HG SER A 16 6.225 -6.093 -5.290 1.00 0.00 H new ATOM 239 N PHE A 17 8.500 -3.597 -1.683 1.00 0.00 N ATOM 240 CA PHE A 17 9.803 -2.956 -1.661 1.00 0.00 C ATOM 241 C PHE A 17 10.695 -3.563 -0.577 1.00 0.00 C ATOM 242 O PHE A 17 11.920 -3.489 -0.661 1.00 0.00 O ATOM 243 CB PHE A 17 9.568 -1.477 -1.342 1.00 0.00 C ATOM 244 CG PHE A 17 9.544 -0.572 -2.575 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.711 -0.176 -3.150 1.00 0.00 C ATOM 246 CD2 PHE A 17 8.356 -0.161 -3.094 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.689 0.665 -4.294 1.00 0.00 C ATOM 248 CE2 PHE A 17 8.334 0.680 -4.238 1.00 0.00 C ATOM 249 CZ PHE A 17 9.500 1.075 -4.814 1.00 0.00 C ATOM 0 H PHE A 17 7.745 -3.042 -1.281 1.00 0.00 H new ATOM 0 HA PHE A 17 10.301 -3.092 -2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.621 -1.376 -0.811 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.351 -1.133 -0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.654 -0.501 -2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.429 -0.474 -2.636 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.616 0.979 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.391 1.006 -4.650 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.483 1.714 -5.684 1.00 0.00 H new ATOM 259 N VAL A 18 10.046 -4.151 0.418 1.00 0.00 N ATOM 260 CA VAL A 18 10.765 -4.771 1.517 1.00 0.00 C ATOM 261 C VAL A 18 11.404 -6.074 1.034 1.00 0.00 C ATOM 262 O VAL A 18 12.456 -6.475 1.529 1.00 0.00 O ATOM 263 CB VAL A 18 9.825 -4.974 2.709 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.589 -5.499 3.927 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.081 -3.680 3.045 1.00 0.00 C ATOM 0 H VAL A 18 9.030 -4.211 0.485 1.00 0.00 H new ATOM 0 HA VAL A 18 11.570 -4.121 1.860 1.00 0.00 H new ATOM 0 HB VAL A 18 9.085 -5.724 2.429 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.898 -5.634 4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.053 -6.454 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.361 -4.783 4.209 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.420 -3.851 3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.801 -2.901 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.491 -3.365 2.184 1.00 0.00 H new ATOM 275 N GLY A 19 10.743 -6.698 0.070 1.00 0.00 N ATOM 276 CA GLY A 19 11.235 -7.947 -0.487 1.00 0.00 C ATOM 277 C GLY A 19 12.264 -7.688 -1.589 1.00 0.00 C ATOM 278 O GLY A 19 12.811 -8.627 -2.165 1.00 0.00 O ATOM 0 H GLY A 19 9.871 -6.362 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.686 -8.549 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.402 -8.523 -0.890 1.00 0.00 H new ATOM 282 N LEU A 20 12.497 -6.410 -1.849 1.00 0.00 N ATOM 283 CA LEU A 20 13.451 -6.016 -2.871 1.00 0.00 C ATOM 284 C LEU A 20 14.838 -5.870 -2.240 1.00 0.00 C ATOM 285 O LEU A 20 15.852 -5.976 -2.928 1.00 0.00 O ATOM 286 CB LEU A 20 12.971 -4.758 -3.597 1.00 0.00 C ATOM 287 CG LEU A 20 12.748 -4.897 -5.104 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.460 -5.668 -5.398 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.766 -3.529 -5.790 1.00 0.00 C ATOM 0 H LEU A 20 12.041 -5.634 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 20 13.528 -6.788 -3.637 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.036 -4.433 -3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.700 -3.965 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 20 13.573 -5.476 -5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.325 -5.753 -6.476 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.525 -6.664 -4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.612 -5.137 -4.967 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.605 -3.657 -6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.975 -2.904 -5.376 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.731 -3.051 -5.623 1.00 0.00 H new ATOM 301 N MET A 21 14.837 -5.628 -0.937 1.00 0.00 N ATOM 302 CA MET A 21 16.082 -5.467 -0.205 1.00 0.00 C ATOM 303 C MET A 21 16.829 -6.797 -0.094 1.00 0.00 C ATOM 304 O MET A 21 17.438 -7.254 -1.061 1.00 0.00 O ATOM 305 CB MET A 21 15.784 -4.930 1.196 1.00 0.00 C ATOM 306 CG MET A 21 15.865 -3.402 1.226 1.00 0.00 C ATOM 307 SD MET A 21 14.234 -2.709 1.437 1.00 0.00 S ATOM 308 CE MET A 21 14.558 -1.548 2.754 1.00 0.00 C ATOM 0 H MET A 21 13.994 -5.540 -0.370 1.00 0.00 H new ATOM 0 HA MET A 21 16.712 -4.763 -0.748 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.791 -5.251 1.509 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.494 -5.350 1.909 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.514 -3.080 2.040 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.308 -3.035 0.300 1.00 0.00 H new ATOM 0 HE1 MET A 21 13.638 -1.024 3.012 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.928 -2.084 3.628 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.307 -0.826 2.427 1.00 0.00 H new