USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 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 :FLIP no HD1:sc= -0.396 F(o=-1,f=-0.4) USER MOD Single : A 17 HIS : no HD1:sc= -0.718 X(o=-0.72,f=-0.78) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.612 X(o=-0.61,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.581 11.460 -0.920 1.00 0.00 N ATOM 120 CA GLY A 8 53.857 11.597 0.285 1.00 0.00 C ATOM 121 C GLY A 8 52.369 11.469 0.063 1.00 0.00 C ATOM 122 O GLY A 8 51.661 12.457 -0.109 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.185 10.837 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.076 12.567 0.732 1.00 0.00 H new ATOM 126 N ALA A 9 51.911 10.220 0.050 1.00 0.00 N ATOM 127 CA ALA A 9 50.511 9.899 -0.163 1.00 0.00 C ATOM 128 C ALA A 9 49.929 10.755 -1.276 1.00 0.00 C ATOM 129 O ALA A 9 48.834 11.293 -1.135 1.00 0.00 O ATOM 130 CB ALA A 9 49.727 10.108 1.123 1.00 0.00 C ATOM 0 H ALA A 9 52.506 9.403 0.188 1.00 0.00 H new ATOM 0 HA ALA A 9 50.436 8.852 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.678 9.865 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.128 9.461 1.903 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.812 11.149 1.436 1.00 0.00 H new ATOM 136 N ILE A 10 50.690 10.881 -2.372 1.00 0.00 N ATOM 137 CA ILE A 10 50.280 11.685 -3.529 1.00 0.00 C ATOM 138 C ILE A 10 49.530 12.941 -3.073 1.00 0.00 C ATOM 139 O ILE A 10 50.147 13.956 -2.751 1.00 0.00 O ATOM 140 CB ILE A 10 49.393 10.860 -4.519 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.569 9.821 -3.737 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.278 10.126 -5.544 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.653 9.030 -4.691 1.00 0.00 C ATOM 0 H ILE A 10 51.599 10.432 -2.480 1.00 0.00 H new ATOM 0 HA ILE A 10 51.186 11.983 -4.057 1.00 0.00 H new ATOM 0 HB ILE A 10 48.726 11.546 -5.042 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.237 9.137 -3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.968 10.321 -2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.648 9.556 -6.227 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.860 10.854 -6.110 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.953 9.448 -5.022 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.078 8.300 -4.121 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.972 9.716 -5.194 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.261 8.513 -5.434 1.00 0.00 H new ATOM 155 N HIS A 11 48.207 12.866 -3.043 1.00 0.00 N ATOM 156 CA HIS A 11 47.408 14.003 -2.619 1.00 0.00 C ATOM 157 C HIS A 11 47.879 14.525 -1.265 1.00 0.00 C ATOM 158 O HIS A 11 47.425 15.577 -0.816 1.00 0.00 O ATOM 159 CB HIS A 11 45.932 13.615 -2.534 1.00 0.00 C ATOM 160 CG HIS A 11 45.537 12.863 -3.776 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.479 13.238 -5.096 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 45.133 11.537 -3.740 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 45.047 12.163 -5.868 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 44.852 11.165 -5.003 1.00 0.00 N flip ATOM 0 H HIS A 11 47.670 12.039 -3.304 1.00 0.00 H new ATOM 0 HA HIS A 11 47.530 14.793 -3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.758 12.999 -1.652 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.316 14.508 -2.426 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.058 10.916 -2.860 1.00 0.00 H new ATOM 0 HE1 HIS A 11 44.901 12.141 -6.938 1.00 0.00 H new ATOM 0 HE2 HIS A 11 44.529 10.234 -5.267 1.00 0.00 H new ATOM 172 N GLY A 12 48.798 13.807 -0.613 1.00 0.00 N ATOM 173 CA GLY A 12 49.294 14.265 0.671 1.00 0.00 C ATOM 174 C GLY A 12 50.047 15.569 0.518 1.00 0.00 C ATOM 175 O GLY A 12 50.529 16.147 1.493 1.00 0.00 O ATOM 0 H GLY A 12 49.200 12.931 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.461 14.399 1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.949 13.509 1.104 1.00 0.00 H new ATOM 179 N GLY A 13 50.137 16.032 -0.727 1.00 0.00 N ATOM 180 CA GLY A 13 50.820 17.273 -1.041 1.00 0.00 C ATOM 181 C GLY A 13 50.388 17.806 -2.393 1.00 0.00 C ATOM 182 O GLY A 13 50.371 19.016 -2.620 1.00 0.00 O ATOM 0 H GLY A 13 49.740 15.557 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.608 18.014 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.898 17.110 -1.038 1.00 0.00 H new ATOM 186 N ARG A 14 50.029 16.893 -3.292 1.00 0.00 N ATOM 187 CA ARG A 14 49.587 17.282 -4.628 1.00 0.00 C ATOM 188 C ARG A 14 48.318 18.133 -4.526 1.00 0.00 C ATOM 189 O ARG A 14 48.153 19.109 -5.258 1.00 0.00 O ATOM 190 CB ARG A 14 49.334 16.013 -5.477 1.00 0.00 C ATOM 191 CG ARG A 14 49.670 16.262 -6.958 1.00 0.00 C ATOM 192 CD ARG A 14 48.881 17.462 -7.498 1.00 0.00 C ATOM 193 NE ARG A 14 47.471 17.412 -7.002 1.00 0.00 N ATOM 194 CZ ARG A 14 46.526 18.041 -7.650 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.485 17.383 -8.084 1.00 0.00 N ATOM 196 NH2 ARG A 14 46.623 19.324 -7.864 1.00 0.00 N ATOM 0 H ARG A 14 50.035 15.887 -3.122 1.00 0.00 H new ATOM 0 HA ARG A 14 50.360 17.877 -5.114 1.00 0.00 H new ATOM 0 HB2 ARG A 14 49.940 15.190 -5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.291 15.711 -5.383 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.739 16.444 -7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 14 49.436 15.373 -7.544 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.354 18.391 -7.181 1.00 0.00 H new ATOM 0 HD3 ARG A 14 48.892 17.454 -8.588 1.00 0.00 H new ATOM 0 HE ARG A 14 47.247 16.886 -6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.410 16.380 -7.917 1.00 0.00 H new ATOM 0 HH12 ARG A 14 44.747 17.872 -8.590 1.00 0.00 H new ATOM 0 HH21 ARG A 14 47.437 19.837 -7.526 1.00 0.00 H new ATOM 0 HH22 ARG A 14 45.885 19.814 -8.370 1.00 0.00 H new ATOM 210 N PHE A 15 47.428 17.757 -3.608 1.00 0.00 N ATOM 211 CA PHE A 15 46.179 18.494 -3.412 1.00 0.00 C ATOM 212 C PHE A 15 46.416 20.004 -3.455 1.00 0.00 C ATOM 213 O PHE A 15 45.770 20.719 -4.221 1.00 0.00 O ATOM 214 CB PHE A 15 45.555 18.116 -2.067 1.00 0.00 C ATOM 215 CG PHE A 15 44.244 18.848 -1.896 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.233 20.165 -1.387 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.029 18.218 -2.248 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.009 20.852 -1.229 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.806 18.904 -2.089 1.00 0.00 C ATOM 220 CZ PHE A 15 41.796 20.221 -1.580 1.00 0.00 C ATOM 0 H PHE A 15 47.547 16.953 -2.992 1.00 0.00 H new ATOM 0 HA PHE A 15 45.500 18.226 -4.222 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.391 17.039 -2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.235 18.371 -1.254 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.161 20.647 -1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.036 17.211 -2.639 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.001 21.859 -0.840 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.878 18.422 -2.357 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.860 20.746 -1.459 1.00 0.00 H new ATOM 230 N ILE A 16 47.347 20.482 -2.634 1.00 0.00 N ATOM 231 CA ILE A 16 47.651 21.908 -2.600 1.00 0.00 C ATOM 232 C ILE A 16 48.081 22.383 -3.988 1.00 0.00 C ATOM 233 O ILE A 16 47.252 22.857 -4.767 1.00 0.00 O ATOM 234 CB ILE A 16 48.774 22.224 -1.583 1.00 0.00 C ATOM 235 CG1 ILE A 16 48.398 21.684 -0.177 1.00 0.00 C ATOM 236 CG2 ILE A 16 49.012 23.739 -1.540 1.00 0.00 C ATOM 237 CD1 ILE A 16 47.447 22.636 0.574 1.00 0.00 C ATOM 0 H ILE A 16 47.897 19.911 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 16 46.747 22.432 -2.290 1.00 0.00 H new ATOM 0 HB ILE A 16 49.694 21.731 -1.896 1.00 0.00 H new ATOM 0 HG12 ILE A 16 47.926 20.707 -0.279 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.305 21.541 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.803 23.963 -0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.308 24.089 -2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 16 48.094 24.243 -1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 16 47.211 22.217 1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 16 47.928 23.606 0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 16 46.528 22.759 0.001 1.00 0.00 H new ATOM 249 N HIS A 17 49.369 22.250 -4.306 1.00 0.00 N ATOM 250 CA HIS A 17 49.858 22.671 -5.622 1.00 0.00 C ATOM 251 C HIS A 17 51.246 22.098 -5.891 1.00 0.00 C ATOM 252 O HIS A 17 52.113 22.768 -6.451 1.00 0.00 O ATOM 253 CB HIS A 17 49.900 24.198 -5.704 1.00 0.00 C ATOM 254 CG HIS A 17 50.269 24.611 -7.103 1.00 0.00 C ATOM 255 ND1 HIS A 17 49.584 24.146 -8.215 1.00 0.00 N ATOM 256 CD2 HIS A 17 51.247 25.444 -7.586 1.00 0.00 C ATOM 257 CE1 HIS A 17 50.154 24.697 -9.302 1.00 0.00 C ATOM 258 NE2 HIS A 17 51.173 25.496 -8.974 1.00 0.00 N ATOM 0 H HIS A 17 50.081 21.863 -3.686 1.00 0.00 H new ATOM 0 HA HIS A 17 49.173 22.291 -6.380 1.00 0.00 H new ATOM 0 HB2 HIS A 17 48.930 24.615 -5.433 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.626 24.592 -4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 17 51.965 25.978 -6.981 1.00 0.00 H new ATOM 0 HE1 HIS A 17 49.828 24.516 -10.315 1.00 0.00 H new ATOM 0 HE2 HIS A 17 51.769 26.030 -9.606 1.00 0.00 H new ATOM 266 N GLY A 18 51.445 20.851 -5.470 1.00 0.00 N ATOM 267 CA GLY A 18 52.717 20.157 -5.636 1.00 0.00 C ATOM 268 C GLY A 18 53.116 19.526 -4.326 1.00 0.00 C ATOM 269 O GLY A 18 53.457 18.346 -4.256 1.00 0.00 O ATOM 0 H GLY A 18 50.728 20.294 -5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.629 19.393 -6.409 1.00 0.00 H new ATOM 0 HA3 GLY A 18 53.486 20.856 -5.965 1.00 0.00 H new ATOM 273 N MET A 19 53.019 20.340 -3.284 1.00 0.00 N ATOM 274 CA MET A 19 53.313 19.928 -1.915 1.00 0.00 C ATOM 275 C MET A 19 53.580 21.162 -1.076 1.00 0.00 C ATOM 276 O MET A 19 54.709 21.637 -0.959 1.00 0.00 O ATOM 277 CB MET A 19 54.448 18.857 -1.861 1.00 0.00 C ATOM 278 CG MET A 19 55.247 18.928 -0.548 1.00 0.00 C ATOM 279 SD MET A 19 56.071 17.341 -0.259 1.00 0.00 S ATOM 280 CE MET A 19 56.923 17.802 1.269 1.00 0.00 C ATOM 0 H MET A 19 52.731 21.315 -3.364 1.00 0.00 H new ATOM 0 HA MET A 19 52.449 19.422 -1.484 1.00 0.00 H new ATOM 0 HB2 MET A 19 54.014 17.863 -1.967 1.00 0.00 H new ATOM 0 HB3 MET A 19 55.123 19.002 -2.704 1.00 0.00 H new ATOM 0 HG2 MET A 19 55.984 19.729 -0.601 1.00 0.00 H new ATOM 0 HG3 MET A 19 54.582 19.162 0.283 1.00 0.00 H new ATOM 0 HE1 MET A 19 57.504 16.954 1.632 1.00 0.00 H new ATOM 0 HE2 MET A 19 57.590 18.642 1.075 1.00 0.00 H new ATOM 0 HE3 MET A 19 56.189 18.088 2.023 1.00 0.00 H new ATOM 290 N ILE A 20 52.483 21.730 -0.555 1.00 0.00 N ATOM 291 CA ILE A 20 52.573 22.970 0.197 1.00 0.00 C ATOM 292 C ILE A 20 53.128 23.977 -0.788 1.00 0.00 C ATOM 293 O ILE A 20 53.794 24.945 -0.434 1.00 0.00 O ATOM 294 CB ILE A 20 53.501 22.847 1.433 1.00 0.00 C ATOM 295 CG1 ILE A 20 53.187 21.539 2.174 1.00 0.00 C ATOM 296 CG2 ILE A 20 53.271 24.035 2.385 1.00 0.00 C ATOM 297 CD1 ILE A 20 54.132 21.376 3.370 1.00 0.00 C ATOM 0 H ILE A 20 51.540 21.350 -0.643 1.00 0.00 H new ATOM 0 HA ILE A 20 51.601 23.258 0.596 1.00 0.00 H new ATOM 0 HB ILE A 20 54.539 22.848 1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 20 52.152 21.544 2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 20 53.295 20.692 1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 20 53.927 23.940 3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 20 53.490 24.967 1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 20 52.232 24.040 2.716 1.00 0.00 H new ATOM 0 HD11 ILE A 20 53.903 20.446 3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 20 55.163 21.350 3.018 1.00 0.00 H new ATOM 0 HD13 ILE A 20 54.002 22.215 4.053 1.00 0.00 H new ATOM 309 N GLN A 21 52.884 23.632 -2.057 1.00 0.00 N ATOM 310 CA GLN A 21 53.378 24.382 -3.210 1.00 0.00 C ATOM 311 C GLN A 21 54.778 23.878 -3.459 1.00 0.00 C ATOM 312 O GLN A 21 55.684 24.616 -3.844 1.00 0.00 O ATOM 313 CB GLN A 21 53.383 25.910 -3.002 1.00 0.00 C ATOM 314 CG GLN A 21 52.013 26.389 -2.489 1.00 0.00 C ATOM 315 CD GLN A 21 51.877 27.899 -2.710 1.00 0.00 C ATOM 316 OE1 GLN A 21 52.952 28.628 -2.828 1.00 0.00 O flip ATOM 317 NE2 GLN A 21 50.780 28.419 -2.776 1.00 0.00 N flip ATOM 0 H GLN A 21 52.331 22.814 -2.312 1.00 0.00 H new ATOM 0 HA GLN A 21 52.714 24.221 -4.059 1.00 0.00 H new ATOM 0 HB2 GLN A 21 54.161 26.183 -2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 21 53.621 26.410 -3.941 1.00 0.00 H new ATOM 0 HG2 GLN A 21 51.214 25.862 -3.011 1.00 0.00 H new ATOM 0 HG3 GLN A 21 51.909 26.156 -1.429 1.00 0.00 H new ATOM 0 HE21 GLN A 21 49.939 27.849 -2.684 1.00 0.00 H new ATOM 0 HE22 GLN A 21 50.701 29.425 -2.924 1.00 0.00 H new ATOM 326 N ASN A 22 54.927 22.584 -3.185 1.00 0.00 N ATOM 327 CA ASN A 22 56.193 21.895 -3.315 1.00 0.00 C ATOM 328 C ASN A 22 57.305 22.724 -2.709 1.00 0.00 C ATOM 329 O ASN A 22 58.259 23.120 -3.377 1.00 0.00 O ATOM 330 CB ASN A 22 56.449 21.548 -4.774 1.00 0.00 C ATOM 331 CG ASN A 22 57.840 20.930 -4.927 1.00 0.00 C ATOM 332 OD1 ASN A 22 58.657 21.421 -5.681 1.00 0.00 O ATOM 333 ND2 ASN A 22 58.146 19.864 -4.239 1.00 0.00 N ATOM 0 H ASN A 22 54.164 21.987 -2.865 1.00 0.00 H new ATOM 0 HA ASN A 22 56.160 20.956 -2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 22 55.691 20.850 -5.129 1.00 0.00 H new ATOM 0 HB3 ASN A 22 56.370 22.444 -5.389 1.00 0.00 H new ATOM 0 HD21 ASN A 22 59.070 19.443 -4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 22 57.461 19.451 -3.606 1.00 0.00 H new