USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 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 HE2:sc= -1.91! C(o=-1.9!,f=-3.7!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.091) 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=-0.049) USER MOD Single : A 22 ASN : amide:sc= -0.24 K(o=-0.24,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.567 12.244 -2.108 1.00 0.00 N ATOM 120 CA GLY A 8 54.209 12.347 -0.733 1.00 0.00 C ATOM 121 C GLY A 8 52.805 11.852 -0.467 1.00 0.00 C ATOM 122 O GLY A 8 51.867 12.635 -0.325 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.914 11.773 -0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.292 13.386 -0.415 1.00 0.00 H new ATOM 126 N ALA A 9 52.675 10.531 -0.410 1.00 0.00 N ATOM 127 CA ALA A 9 51.391 9.897 -0.169 1.00 0.00 C ATOM 128 C ALA A 9 50.410 10.284 -1.264 1.00 0.00 C ATOM 129 O ALA A 9 49.482 11.048 -1.017 1.00 0.00 O ATOM 130 CB ALA A 9 50.850 10.311 1.192 1.00 0.00 C ATOM 0 H ALA A 9 53.450 9.878 -0.529 1.00 0.00 H new ATOM 0 HA ALA A 9 51.522 8.815 -0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.887 9.830 1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.550 10.007 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.725 11.393 1.220 1.00 0.00 H new ATOM 136 N ILE A 10 50.640 9.755 -2.471 1.00 0.00 N ATOM 137 CA ILE A 10 49.787 10.046 -3.633 1.00 0.00 C ATOM 138 C ILE A 10 49.949 11.519 -4.038 1.00 0.00 C ATOM 139 O ILE A 10 50.483 11.820 -5.106 1.00 0.00 O ATOM 140 CB ILE A 10 48.277 9.685 -3.352 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.996 8.238 -3.801 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.315 10.636 -4.091 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.889 7.272 -3.017 1.00 0.00 C ATOM 0 H ILE A 10 51.413 9.120 -2.671 1.00 0.00 H new ATOM 0 HA ILE A 10 50.107 9.418 -4.464 1.00 0.00 H new ATOM 0 HB ILE A 10 48.107 9.790 -2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.947 7.993 -3.637 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.183 8.136 -4.870 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.285 10.354 -3.872 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.490 11.660 -3.760 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.489 10.567 -5.165 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.688 6.250 -3.337 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.936 7.511 -3.204 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.680 7.367 -1.951 1.00 0.00 H new ATOM 155 N HIS A 11 49.489 12.426 -3.187 1.00 0.00 N ATOM 156 CA HIS A 11 49.589 13.857 -3.458 1.00 0.00 C ATOM 157 C HIS A 11 49.585 14.610 -2.139 1.00 0.00 C ATOM 158 O HIS A 11 49.651 15.839 -2.103 1.00 0.00 O ATOM 159 CB HIS A 11 48.412 14.317 -4.321 1.00 0.00 C ATOM 160 CG HIS A 11 48.579 15.773 -4.658 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.114 16.781 -3.829 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.156 16.405 -5.731 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.417 17.956 -4.409 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.054 17.784 -5.572 1.00 0.00 N ATOM 0 H HIS A 11 49.041 12.197 -2.300 1.00 0.00 H new ATOM 0 HA HIS A 11 50.514 14.059 -3.998 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.363 13.724 -5.234 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.474 14.161 -3.789 1.00 0.00 H new ATOM 0 HD1 HIS A 11 47.630 16.655 -2.940 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.619 15.908 -6.571 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.175 18.920 -3.987 1.00 0.00 H new ATOM 172 N GLY A 12 49.507 13.844 -1.052 1.00 0.00 N ATOM 173 CA GLY A 12 49.492 14.405 0.295 1.00 0.00 C ATOM 174 C GLY A 12 48.101 14.385 0.895 1.00 0.00 C ATOM 175 O GLY A 12 47.642 15.378 1.459 1.00 0.00 O ATOM 0 H GLY A 12 49.453 12.826 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.171 13.839 0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.861 15.430 0.266 1.00 0.00 H new ATOM 179 N GLY A 13 47.426 13.246 0.770 1.00 0.00 N ATOM 180 CA GLY A 13 46.083 13.106 1.303 1.00 0.00 C ATOM 181 C GLY A 13 45.198 14.272 0.913 1.00 0.00 C ATOM 182 O GLY A 13 44.858 15.112 1.747 1.00 0.00 O ATOM 0 H GLY A 13 47.788 12.413 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.643 12.178 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.129 13.032 2.390 1.00 0.00 H new ATOM 186 N ARG A 14 44.829 14.329 -0.364 1.00 0.00 N ATOM 187 CA ARG A 14 43.981 15.410 -0.860 1.00 0.00 C ATOM 188 C ARG A 14 43.330 15.006 -2.179 1.00 0.00 C ATOM 189 O ARG A 14 42.365 15.627 -2.621 1.00 0.00 O ATOM 190 CB ARG A 14 44.827 16.680 -1.047 1.00 0.00 C ATOM 191 CG ARG A 14 43.925 17.925 -1.141 1.00 0.00 C ATOM 192 CD ARG A 14 43.326 18.289 0.234 1.00 0.00 C ATOM 193 NE ARG A 14 43.020 19.747 0.262 1.00 0.00 N ATOM 194 CZ ARG A 14 42.419 20.267 1.297 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.155 20.020 1.510 1.00 0.00 N ATOM 196 NH2 ARG A 14 43.081 21.034 2.119 1.00 0.00 N ATOM 0 H ARG A 14 45.101 13.645 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 14 43.192 15.610 -0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.519 16.788 -0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.429 16.592 -1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.502 18.767 -1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.121 17.741 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.420 17.711 0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 14 44.028 18.037 1.029 1.00 0.00 H new ATOM 0 HE ARG A 14 43.280 20.338 -0.527 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.637 19.421 0.867 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.685 20.426 2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.069 21.227 1.953 1.00 0.00 H new ATOM 0 HH22 ARG A 14 42.611 21.440 2.928 1.00 0.00 H new ATOM 210 N PHE A 15 43.851 13.947 -2.797 1.00 0.00 N ATOM 211 CA PHE A 15 43.297 13.446 -4.058 1.00 0.00 C ATOM 212 C PHE A 15 42.311 12.325 -3.751 1.00 0.00 C ATOM 213 O PHE A 15 41.489 11.946 -4.586 1.00 0.00 O ATOM 214 CB PHE A 15 44.425 12.924 -4.960 1.00 0.00 C ATOM 215 CG PHE A 15 43.914 12.755 -6.378 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.609 13.894 -7.153 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.742 11.462 -6.928 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.132 13.746 -8.473 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.265 11.315 -8.249 1.00 0.00 C ATOM 220 CZ PHE A 15 42.959 12.457 -9.022 1.00 0.00 C ATOM 0 H PHE A 15 44.652 13.420 -2.449 1.00 0.00 H new ATOM 0 HA PHE A 15 42.784 14.254 -4.580 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.264 13.619 -4.947 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.794 11.971 -4.581 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.741 14.881 -6.735 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.975 10.588 -6.338 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.899 14.620 -9.064 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.134 10.329 -8.669 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.593 12.344 -10.032 1.00 0.00 H new ATOM 230 N ILE A 16 42.406 11.813 -2.524 1.00 0.00 N ATOM 231 CA ILE A 16 41.537 10.739 -2.046 1.00 0.00 C ATOM 232 C ILE A 16 41.396 10.833 -0.527 1.00 0.00 C ATOM 233 O ILE A 16 41.510 9.840 0.188 1.00 0.00 O ATOM 234 CB ILE A 16 42.064 9.328 -2.434 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.420 8.976 -1.745 1.00 0.00 C ATOM 236 CG2 ILE A 16 42.213 9.237 -3.958 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.369 10.183 -1.657 1.00 0.00 C ATOM 0 H ILE A 16 43.087 12.131 -1.834 1.00 0.00 H new ATOM 0 HA ILE A 16 40.567 10.867 -2.527 1.00 0.00 H new ATOM 0 HB ILE A 16 41.332 8.601 -2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.226 8.597 -0.742 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.908 8.174 -2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.582 8.248 -4.229 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.244 9.404 -4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 16 42.918 9.994 -4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.296 9.882 -1.169 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.588 10.547 -2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.896 10.976 -1.078 1.00 0.00 H new ATOM 249 N HIS A 17 41.139 12.048 -0.042 1.00 0.00 N ATOM 250 CA HIS A 17 40.987 12.293 1.394 1.00 0.00 C ATOM 251 C HIS A 17 39.873 13.301 1.648 1.00 0.00 C ATOM 252 O HIS A 17 39.209 13.254 2.683 1.00 0.00 O ATOM 253 CB HIS A 17 42.299 12.826 1.974 1.00 0.00 C ATOM 254 CG HIS A 17 42.187 12.912 3.472 1.00 0.00 C ATOM 255 ND1 HIS A 17 41.849 14.089 4.122 1.00 0.00 N ATOM 256 CD2 HIS A 17 42.363 11.974 4.460 1.00 0.00 C ATOM 257 CE1 HIS A 17 41.832 13.833 5.442 1.00 0.00 C ATOM 258 NE2 HIS A 17 42.138 12.560 5.703 1.00 0.00 N ATOM 0 H HIS A 17 41.031 12.880 -0.623 1.00 0.00 H new ATOM 0 HA HIS A 17 40.730 11.352 1.880 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.124 12.170 1.697 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.520 13.809 1.558 1.00 0.00 H new ATOM 0 HD2 HIS A 17 42.634 10.941 4.298 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.599 14.568 6.199 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.195 12.112 6.618 1.00 0.00 H new ATOM 266 N GLY A 18 39.651 14.199 0.688 1.00 0.00 N ATOM 267 CA GLY A 18 38.593 15.185 0.825 1.00 0.00 C ATOM 268 C GLY A 18 37.305 14.507 1.190 1.00 0.00 C ATOM 269 O GLY A 18 36.611 14.888 2.132 1.00 0.00 O ATOM 0 H GLY A 18 40.184 14.260 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 18 38.860 15.913 1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 18 38.473 15.734 -0.109 1.00 0.00 H new ATOM 273 N MET A 19 37.026 13.476 0.421 1.00 0.00 N ATOM 274 CA MET A 19 35.837 12.658 0.592 1.00 0.00 C ATOM 275 C MET A 19 35.876 11.563 -0.403 1.00 0.00 C ATOM 276 O MET A 19 34.845 11.003 -0.773 1.00 0.00 O ATOM 277 CB MET A 19 34.549 13.500 0.420 1.00 0.00 C ATOM 278 CG MET A 19 33.357 12.812 1.107 1.00 0.00 C ATOM 279 SD MET A 19 33.422 13.136 2.889 1.00 0.00 S ATOM 280 CE MET A 19 32.457 14.668 2.885 1.00 0.00 C ATOM 0 H MET A 19 37.623 13.176 -0.350 1.00 0.00 H new ATOM 0 HA MET A 19 35.823 12.247 1.601 1.00 0.00 H new ATOM 0 HB2 MET A 19 34.697 14.493 0.845 1.00 0.00 H new ATOM 0 HB3 MET A 19 34.336 13.636 -0.640 1.00 0.00 H new ATOM 0 HG2 MET A 19 32.420 13.184 0.692 1.00 0.00 H new ATOM 0 HG3 MET A 19 33.385 11.739 0.920 1.00 0.00 H new ATOM 0 HE1 MET A 19 32.372 15.047 3.903 1.00 0.00 H new ATOM 0 HE2 MET A 19 32.956 15.410 2.262 1.00 0.00 H new ATOM 0 HE3 MET A 19 31.462 14.470 2.487 1.00 0.00 H new ATOM 290 N ILE A 20 37.068 11.345 -0.950 1.00 0.00 N ATOM 291 CA ILE A 20 37.199 10.409 -2.033 1.00 0.00 C ATOM 292 C ILE A 20 36.357 11.000 -3.156 1.00 0.00 C ATOM 293 O ILE A 20 36.327 10.498 -4.280 1.00 0.00 O ATOM 294 CB ILE A 20 36.689 8.990 -1.661 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.193 8.605 -0.250 1.00 0.00 C ATOM 296 CG2 ILE A 20 37.164 7.964 -2.710 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.699 8.882 -0.095 1.00 0.00 C ATOM 0 H ILE A 20 37.934 11.799 -0.660 1.00 0.00 H new ATOM 0 HA ILE A 20 38.245 10.274 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 20 35.599 8.990 -1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.639 9.168 0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.995 7.549 -0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.801 6.972 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.774 8.238 -3.690 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.253 7.955 -2.743 1.00 0.00 H new ATOM 0 HD11 ILE A 20 39.019 8.600 0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.254 8.299 -0.830 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.892 9.943 -0.253 1.00 0.00 H new ATOM 309 N GLN A 21 35.651 12.103 -2.797 1.00 0.00 N ATOM 310 CA GLN A 21 34.775 12.802 -3.741 1.00 0.00 C ATOM 311 C GLN A 21 34.956 14.323 -3.667 1.00 0.00 C ATOM 312 O GLN A 21 34.499 15.037 -4.560 1.00 0.00 O ATOM 313 CB GLN A 21 33.314 12.443 -3.444 1.00 0.00 C ATOM 314 CG GLN A 21 32.394 13.080 -4.493 1.00 0.00 C ATOM 315 CD GLN A 21 30.999 12.456 -4.400 1.00 0.00 C ATOM 316 OE1 GLN A 21 30.843 11.262 -4.563 1.00 0.00 O ATOM 317 NE2 GLN A 21 29.972 13.219 -4.144 1.00 0.00 N ATOM 0 H GLN A 21 35.678 12.516 -1.865 1.00 0.00 H new ATOM 0 HA GLN A 21 35.044 12.483 -4.748 1.00 0.00 H new ATOM 0 HB2 GLN A 21 33.189 11.360 -3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 21 33.040 12.792 -2.448 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.333 14.156 -4.332 1.00 0.00 H new ATOM 0 HG3 GLN A 21 32.805 12.929 -5.491 1.00 0.00 H new ATOM 0 HE21 GLN A 21 30.103 14.221 -4.007 1.00 0.00 H new ATOM 0 HE22 GLN A 21 29.038 12.813 -4.081 1.00 0.00 H new ATOM 326 N ASN A 22 35.625 14.830 -2.615 1.00 0.00 N ATOM 327 CA ASN A 22 35.842 16.276 -2.478 1.00 0.00 C ATOM 328 C ASN A 22 37.299 16.612 -2.750 1.00 0.00 C ATOM 329 O ASN A 22 37.626 17.735 -3.135 1.00 0.00 O ATOM 330 CB ASN A 22 35.468 16.730 -1.066 1.00 0.00 C ATOM 331 CG ASN A 22 35.515 18.257 -0.994 1.00 0.00 C ATOM 332 OD1 ASN A 22 35.543 18.925 -2.009 1.00 0.00 O ATOM 333 ND2 ASN A 22 35.525 18.844 0.171 1.00 0.00 N ATOM 0 H ASN A 22 36.018 14.268 -1.860 1.00 0.00 H new ATOM 0 HA ASN A 22 35.213 16.795 -3.201 1.00 0.00 H new ATOM 0 HB2 ASN A 22 34.470 16.373 -0.810 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.157 16.299 -0.339 1.00 0.00 H new ATOM 0 HD21 ASN A 22 35.556 19.862 0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.502 18.285 1.024 1.00 0.00 H new