USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 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 : no HD1:sc= -2.02! C(o=-2!,f=-3.6!) USER MOD Single : A 17 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.19) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 22 ASN : amide:sc= -0.81 K(o=-0.81,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.617 12.355 -2.018 1.00 0.00 N ATOM 120 CA GLY A 8 54.334 12.522 -0.634 1.00 0.00 C ATOM 121 C GLY A 8 52.951 12.033 -0.269 1.00 0.00 C ATOM 122 O GLY A 8 52.013 12.816 -0.123 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.075 11.981 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.426 13.576 -0.371 1.00 0.00 H new ATOM 126 N ALA A 9 52.839 10.716 -0.140 1.00 0.00 N ATOM 127 CA ALA A 9 51.577 10.082 0.194 1.00 0.00 C ATOM 128 C ALA A 9 50.555 10.362 -0.896 1.00 0.00 C ATOM 129 O ALA A 9 49.635 11.149 -0.693 1.00 0.00 O ATOM 130 CB ALA A 9 51.072 10.589 1.538 1.00 0.00 C ATOM 0 H ALA A 9 53.615 10.066 -0.263 1.00 0.00 H new ATOM 0 HA ALA A 9 51.729 9.005 0.267 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.125 10.106 1.777 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.803 10.357 2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.926 11.668 1.488 1.00 0.00 H new ATOM 136 N ILE A 10 50.742 9.717 -2.052 1.00 0.00 N ATOM 137 CA ILE A 10 49.849 9.892 -3.205 1.00 0.00 C ATOM 138 C ILE A 10 49.987 11.322 -3.749 1.00 0.00 C ATOM 139 O ILE A 10 50.509 11.527 -4.844 1.00 0.00 O ATOM 140 CB ILE A 10 48.352 9.549 -2.836 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.086 8.053 -3.134 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.357 10.418 -3.629 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.740 7.583 -2.529 1.00 0.00 C ATOM 0 H ILE A 10 51.509 9.065 -2.216 1.00 0.00 H new ATOM 0 HA ILE A 10 50.143 9.192 -3.987 1.00 0.00 H new ATOM 0 HB ILE A 10 48.205 9.757 -1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.077 7.892 -4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.898 7.450 -2.728 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.338 10.153 -3.348 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.533 11.470 -3.404 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.495 10.247 -4.697 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.587 6.528 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.759 7.720 -1.448 1.00 0.00 H new ATOM 0 HD13 ILE A 10 45.925 8.169 -2.955 1.00 0.00 H new ATOM 155 N HIS A 11 49.521 12.297 -2.982 1.00 0.00 N ATOM 156 CA HIS A 11 49.596 13.694 -3.390 1.00 0.00 C ATOM 157 C HIS A 11 49.462 14.577 -2.161 1.00 0.00 C ATOM 158 O HIS A 11 49.355 15.799 -2.260 1.00 0.00 O ATOM 159 CB HIS A 11 48.479 14.017 -4.384 1.00 0.00 C ATOM 160 CG HIS A 11 48.646 15.424 -4.886 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.820 16.139 -4.705 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.797 16.262 -5.565 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.647 17.349 -5.264 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.431 17.478 -5.803 1.00 0.00 N ATOM 0 H HIS A 11 49.086 12.147 -2.072 1.00 0.00 H new ATOM 0 HA HIS A 11 50.555 13.877 -3.874 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.506 13.316 -5.218 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.507 13.904 -3.904 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.790 16.015 -5.868 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.400 18.123 -5.276 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.050 18.292 -6.285 1.00 0.00 H new ATOM 172 N GLY A 12 49.467 13.930 -0.998 1.00 0.00 N ATOM 173 CA GLY A 12 49.344 14.629 0.276 1.00 0.00 C ATOM 174 C GLY A 12 47.919 14.603 0.793 1.00 0.00 C ATOM 175 O GLY A 12 47.437 15.581 1.364 1.00 0.00 O ATOM 0 H GLY A 12 49.555 12.917 -0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.006 14.169 1.009 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.670 15.662 0.157 1.00 0.00 H new ATOM 179 N GLY A 13 47.244 13.476 0.590 1.00 0.00 N ATOM 180 CA GLY A 13 45.874 13.327 1.039 1.00 0.00 C ATOM 181 C GLY A 13 44.939 14.306 0.356 1.00 0.00 C ATOM 182 O GLY A 13 43.988 14.798 0.963 1.00 0.00 O ATOM 0 H GLY A 13 47.627 12.657 0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.538 12.309 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.829 13.476 2.118 1.00 0.00 H new ATOM 186 N ARG A 14 45.211 14.589 -0.920 1.00 0.00 N ATOM 187 CA ARG A 14 44.386 15.519 -1.702 1.00 0.00 C ATOM 188 C ARG A 14 43.549 14.760 -2.725 1.00 0.00 C ATOM 189 O ARG A 14 42.496 15.233 -3.149 1.00 0.00 O ATOM 190 CB ARG A 14 45.282 16.530 -2.422 1.00 0.00 C ATOM 191 CG ARG A 14 46.294 17.126 -1.431 1.00 0.00 C ATOM 192 CD ARG A 14 45.561 17.745 -0.231 1.00 0.00 C ATOM 193 NE ARG A 14 46.463 18.719 0.450 1.00 0.00 N ATOM 194 CZ ARG A 14 46.655 19.904 -0.064 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.005 20.265 -1.137 1.00 0.00 N ATOM 196 NH2 ARG A 14 47.496 20.729 0.498 1.00 0.00 N ATOM 0 H ARG A 14 45.995 14.189 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 14 43.717 16.045 -1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.807 16.044 -3.244 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.674 17.323 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 14 46.978 16.350 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 14 46.897 17.885 -1.929 1.00 0.00 H new ATOM 0 HD2 ARG A 14 44.652 18.246 -0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 14 45.257 16.964 0.466 1.00 0.00 H new ATOM 0 HE ARG A 14 46.930 18.459 1.318 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.346 19.621 -1.575 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.156 21.191 -1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 14 48.002 20.448 1.338 1.00 0.00 H new ATOM 0 HH22 ARG A 14 47.647 21.655 0.098 1.00 0.00 H new ATOM 210 N PHE A 15 44.016 13.578 -3.113 1.00 0.00 N ATOM 211 CA PHE A 15 43.284 12.769 -4.080 1.00 0.00 C ATOM 212 C PHE A 15 41.913 12.408 -3.517 1.00 0.00 C ATOM 213 O PHE A 15 40.909 12.442 -4.229 1.00 0.00 O ATOM 214 CB PHE A 15 44.065 11.490 -4.401 1.00 0.00 C ATOM 215 CG PHE A 15 43.456 10.808 -5.605 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.581 9.711 -5.436 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.761 11.272 -6.905 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.015 9.079 -6.564 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.193 10.639 -8.032 1.00 0.00 C ATOM 220 CZ PHE A 15 42.321 9.542 -7.862 1.00 0.00 C ATOM 0 H PHE A 15 44.886 13.163 -2.778 1.00 0.00 H new ATOM 0 HA PHE A 15 43.158 13.344 -4.997 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.110 11.730 -4.597 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.048 10.818 -3.543 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.345 9.356 -4.444 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.429 12.111 -7.036 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.347 8.240 -6.434 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.426 10.994 -9.025 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.888 9.057 -8.725 1.00 0.00 H new ATOM 230 N ILE A 16 41.883 12.079 -2.230 1.00 0.00 N ATOM 231 CA ILE A 16 40.636 11.727 -1.563 1.00 0.00 C ATOM 232 C ILE A 16 40.864 11.612 -0.053 1.00 0.00 C ATOM 233 O ILE A 16 40.870 10.527 0.521 1.00 0.00 O ATOM 234 CB ILE A 16 40.053 10.410 -2.137 1.00 0.00 C ATOM 235 CG1 ILE A 16 38.711 10.089 -1.452 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.049 9.239 -1.960 1.00 0.00 C ATOM 237 CD1 ILE A 16 38.014 8.955 -2.206 1.00 0.00 C ATOM 0 H ILE A 16 42.707 12.049 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 16 39.908 12.518 -1.746 1.00 0.00 H new ATOM 0 HB ILE A 16 39.882 10.543 -3.205 1.00 0.00 H new ATOM 0 HG12 ILE A 16 38.880 9.801 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 16 38.076 10.975 -1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.615 8.327 -2.371 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.977 9.468 -2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.257 9.096 -0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 16 37.064 8.727 -1.723 1.00 0.00 H new ATOM 0 HD12 ILE A 16 37.832 9.261 -3.236 1.00 0.00 H new ATOM 0 HD13 ILE A 16 38.648 8.068 -2.197 1.00 0.00 H new ATOM 249 N HIS A 17 41.061 12.765 0.575 1.00 0.00 N ATOM 250 CA HIS A 17 41.296 12.829 2.013 1.00 0.00 C ATOM 251 C HIS A 17 41.340 14.288 2.449 1.00 0.00 C ATOM 252 O HIS A 17 41.283 14.601 3.638 1.00 0.00 O ATOM 253 CB HIS A 17 42.619 12.147 2.371 1.00 0.00 C ATOM 254 CG HIS A 17 42.830 12.211 3.859 1.00 0.00 C ATOM 255 ND1 HIS A 17 44.065 12.494 4.419 1.00 0.00 N ATOM 256 CD2 HIS A 17 41.970 12.033 4.916 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.917 12.477 5.756 1.00 0.00 C ATOM 258 NE2 HIS A 17 42.660 12.201 6.113 1.00 0.00 N ATOM 0 H HIS A 17 41.063 13.672 0.109 1.00 0.00 H new ATOM 0 HA HIS A 17 40.487 12.311 2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 17 42.607 11.109 2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.444 12.637 1.855 1.00 0.00 H new ATOM 0 HD2 HIS A 17 40.919 11.799 4.831 1.00 0.00 H new ATOM 0 HE1 HIS A 17 44.718 12.664 6.456 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.286 12.129 7.059 1.00 0.00 H new ATOM 266 N GLY A 18 41.437 15.172 1.461 1.00 0.00 N ATOM 267 CA GLY A 18 41.484 16.599 1.711 1.00 0.00 C ATOM 268 C GLY A 18 41.169 17.382 0.450 1.00 0.00 C ATOM 269 O GLY A 18 41.959 18.222 0.021 1.00 0.00 O ATOM 0 H GLY A 18 41.485 14.917 0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.770 16.859 2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.473 16.875 2.078 1.00 0.00 H new ATOM 273 N MET A 19 40.006 17.080 -0.137 1.00 0.00 N ATOM 274 CA MET A 19 39.537 17.723 -1.376 1.00 0.00 C ATOM 275 C MET A 19 38.168 17.182 -1.711 1.00 0.00 C ATOM 276 O MET A 19 37.173 17.889 -1.650 1.00 0.00 O ATOM 277 CB MET A 19 40.478 17.378 -2.456 1.00 0.00 C ATOM 278 CG MET A 19 40.090 18.066 -3.767 1.00 0.00 C ATOM 279 SD MET A 19 41.347 17.719 -5.023 1.00 0.00 S ATOM 280 CE MET A 19 41.081 19.199 -6.030 1.00 0.00 C ATOM 0 H MET A 19 39.360 16.382 0.232 1.00 0.00 H new ATOM 0 HA MET A 19 39.484 18.805 -1.257 1.00 0.00 H new ATOM 0 HB2 MET A 19 41.487 17.675 -2.171 1.00 0.00 H new ATOM 0 HB3 MET A 19 40.492 16.298 -2.599 1.00 0.00 H new ATOM 0 HG2 MET A 19 39.116 17.710 -4.103 1.00 0.00 H new ATOM 0 HG3 MET A 19 40.001 19.141 -3.614 1.00 0.00 H new ATOM 0 HE1 MET A 19 41.766 19.190 -6.878 1.00 0.00 H new ATOM 0 HE2 MET A 19 40.054 19.212 -6.394 1.00 0.00 H new ATOM 0 HE3 MET A 19 41.263 20.088 -5.426 1.00 0.00 H new ATOM 290 N ILE A 20 38.099 15.869 -1.929 1.00 0.00 N ATOM 291 CA ILE A 20 36.799 15.252 -2.095 1.00 0.00 C ATOM 292 C ILE A 20 36.149 15.433 -0.726 1.00 0.00 C ATOM 293 O ILE A 20 34.954 15.222 -0.521 1.00 0.00 O ATOM 294 CB ILE A 20 36.913 13.752 -2.460 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.299 13.611 -3.943 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.569 13.047 -2.222 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.493 14.515 -4.273 1.00 0.00 C ATOM 0 H ILE A 20 38.899 15.239 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 20 36.227 15.697 -2.909 1.00 0.00 H new ATOM 0 HB ILE A 20 37.677 13.294 -1.832 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.549 12.573 -4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.450 13.875 -4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.660 11.992 -2.482 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.291 13.139 -1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 20 34.801 13.509 -2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.754 14.404 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.230 15.553 -4.072 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.346 14.231 -3.656 1.00 0.00 H new ATOM 309 N GLN A 21 37.018 15.905 0.188 1.00 0.00 N ATOM 310 CA GLN A 21 36.688 16.234 1.543 1.00 0.00 C ATOM 311 C GLN A 21 37.039 17.709 1.778 1.00 0.00 C ATOM 312 O GLN A 21 36.441 18.332 2.656 1.00 0.00 O ATOM 313 CB GLN A 21 37.484 15.352 2.508 1.00 0.00 C ATOM 314 CG GLN A 21 37.009 15.602 3.941 1.00 0.00 C ATOM 315 CD GLN A 21 37.693 14.611 4.886 1.00 0.00 C ATOM 316 OE1 GLN A 21 38.884 14.693 5.112 1.00 0.00 O ATOM 317 NE2 GLN A 21 36.985 13.672 5.450 1.00 0.00 N ATOM 0 H GLN A 21 38.002 16.065 -0.029 1.00 0.00 H new ATOM 0 HA GLN A 21 35.626 16.065 1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.353 14.301 2.249 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.548 15.571 2.423 1.00 0.00 H new ATOM 0 HG2 GLN A 21 37.241 16.624 4.239 1.00 0.00 H new ATOM 0 HG3 GLN A 21 35.926 15.490 4.001 1.00 0.00 H new ATOM 0 HE21 GLN A 21 35.985 13.603 5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 21 37.431 13.006 6.081 1.00 0.00 H new ATOM 326 N ASN A 22 38.007 18.299 0.990 1.00 0.00 N ATOM 327 CA ASN A 22 38.350 19.737 1.200 1.00 0.00 C ATOM 328 C ASN A 22 37.988 20.586 -0.021 1.00 0.00 C ATOM 329 O ASN A 22 38.552 21.661 -0.224 1.00 0.00 O ATOM 330 CB ASN A 22 39.846 19.910 1.518 1.00 0.00 C ATOM 331 CG ASN A 22 40.083 21.253 2.219 1.00 0.00 C ATOM 332 OD1 ASN A 22 39.247 22.134 2.169 1.00 0.00 O ATOM 333 ND2 ASN A 22 41.195 21.447 2.875 1.00 0.00 N ATOM 0 H ASN A 22 38.529 17.828 0.251 1.00 0.00 H new ATOM 0 HA ASN A 22 37.762 20.081 2.051 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.187 19.093 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.429 19.863 0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.361 22.337 3.345 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.897 20.709 2.918 1.00 0.00 H new