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 : no HE2:sc= -1.86! C(o=-1.9!,f=-3.4!) USER MOD Single : A 17 HIS : no HD1:sc=-0.00732 X(o=-0.0073,f=-0.028) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.279 K(o=-0.28,f=-2.6!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0523 F(o=-4.2!,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.338 11.921 -2.392 1.00 0.00 N ATOM 120 CA GLY A 8 53.985 12.201 -1.039 1.00 0.00 C ATOM 121 C GLY A 8 52.549 11.844 -0.731 1.00 0.00 C ATOM 122 O GLY A 8 51.654 12.686 -0.791 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.645 11.646 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.144 13.260 -0.837 1.00 0.00 H new ATOM 126 N ALA A 9 52.341 10.573 -0.406 1.00 0.00 N ATOM 127 CA ALA A 9 51.013 10.074 -0.091 1.00 0.00 C ATOM 128 C ALA A 9 50.039 10.454 -1.195 1.00 0.00 C ATOM 129 O ALA A 9 49.172 11.299 -0.991 1.00 0.00 O ATOM 130 CB ALA A 9 50.545 10.642 1.238 1.00 0.00 C ATOM 0 H ALA A 9 53.078 9.870 -0.354 1.00 0.00 H new ATOM 0 HA ALA A 9 51.052 8.987 -0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.549 10.262 1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.236 10.342 2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.514 11.730 1.178 1.00 0.00 H new ATOM 136 N ILE A 10 50.206 9.828 -2.364 1.00 0.00 N ATOM 137 CA ILE A 10 49.356 10.096 -3.533 1.00 0.00 C ATOM 138 C ILE A 10 49.612 11.524 -4.039 1.00 0.00 C ATOM 139 O ILE A 10 50.152 11.714 -5.128 1.00 0.00 O ATOM 140 CB ILE A 10 47.824 9.855 -3.209 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.423 8.402 -3.586 1.00 0.00 C ATOM 142 CG2 ILE A 10 46.904 10.862 -3.936 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.146 8.262 -5.095 1.00 0.00 C ATOM 0 H ILE A 10 50.928 9.126 -2.528 1.00 0.00 H new ATOM 0 HA ILE A 10 49.618 9.394 -4.324 1.00 0.00 H new ATOM 0 HB ILE A 10 47.691 10.009 -2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.221 7.718 -3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.535 8.112 -3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 10 45.865 10.655 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.158 11.876 -3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.039 10.766 -5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.869 7.232 -5.320 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.331 8.928 -5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.042 8.527 -5.656 1.00 0.00 H new ATOM 155 N HIS A 11 49.226 12.517 -3.245 1.00 0.00 N ATOM 156 CA HIS A 11 49.417 13.920 -3.612 1.00 0.00 C ATOM 157 C HIS A 11 49.611 14.749 -2.352 1.00 0.00 C ATOM 158 O HIS A 11 49.833 15.959 -2.413 1.00 0.00 O ATOM 159 CB HIS A 11 48.198 14.431 -4.379 1.00 0.00 C ATOM 160 CG HIS A 11 48.470 15.818 -4.891 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.259 16.946 -4.114 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.933 16.276 -6.099 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.591 18.018 -4.856 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.009 17.666 -6.075 1.00 0.00 N ATOM 0 H HIS A 11 48.777 12.378 -2.340 1.00 0.00 H new ATOM 0 HA HIS A 11 50.298 14.008 -4.248 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.973 13.763 -5.210 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.323 14.437 -3.729 1.00 0.00 H new ATOM 0 HD1 HIS A 11 47.915 16.961 -3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.198 15.653 -6.940 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.527 19.039 -4.509 1.00 0.00 H new ATOM 172 N GLY A 12 49.520 14.074 -1.206 1.00 0.00 N ATOM 173 CA GLY A 12 49.677 14.720 0.095 1.00 0.00 C ATOM 174 C GLY A 12 48.406 14.633 0.915 1.00 0.00 C ATOM 175 O GLY A 12 48.180 15.441 1.817 1.00 0.00 O ATOM 0 H GLY A 12 49.337 13.072 -1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.496 14.249 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.949 15.766 -0.047 1.00 0.00 H new ATOM 179 N GLY A 13 47.572 13.649 0.596 1.00 0.00 N ATOM 180 CA GLY A 13 46.321 13.465 1.308 1.00 0.00 C ATOM 181 C GLY A 13 45.377 14.630 1.093 1.00 0.00 C ATOM 182 O GLY A 13 45.063 15.368 2.026 1.00 0.00 O ATOM 0 H GLY A 13 47.742 12.972 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.844 12.544 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.522 13.351 2.373 1.00 0.00 H new ATOM 186 N ARG A 14 44.923 14.798 -0.146 1.00 0.00 N ATOM 187 CA ARG A 14 44.011 15.891 -0.471 1.00 0.00 C ATOM 188 C ARG A 14 43.367 15.656 -1.838 1.00 0.00 C ATOM 189 O ARG A 14 42.507 16.421 -2.268 1.00 0.00 O ATOM 190 CB ARG A 14 44.780 17.224 -0.460 1.00 0.00 C ATOM 191 CG ARG A 14 43.816 18.414 -0.274 1.00 0.00 C ATOM 192 CD ARG A 14 43.206 18.427 1.145 1.00 0.00 C ATOM 193 NE ARG A 14 42.946 19.838 1.549 1.00 0.00 N ATOM 194 CZ ARG A 14 42.378 20.094 2.696 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.113 20.292 3.757 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.078 20.154 2.781 1.00 0.00 N ATOM 0 H ARG A 14 45.168 14.199 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 14 43.219 15.932 0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.516 17.217 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.330 17.339 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.350 19.348 -0.451 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.018 18.357 -1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.279 17.854 1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.887 17.952 1.852 1.00 0.00 H new ATOM 0 HE ARG A 14 43.212 20.603 0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.130 20.247 3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 14 42.670 20.492 4.654 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.505 20.001 1.951 1.00 0.00 H new ATOM 0 HH22 ARG A 14 40.634 20.354 3.677 1.00 0.00 H new ATOM 210 N PHE A 15 43.780 14.581 -2.510 1.00 0.00 N ATOM 211 CA PHE A 15 43.221 14.238 -3.820 1.00 0.00 C ATOM 212 C PHE A 15 41.991 13.363 -3.618 1.00 0.00 C ATOM 213 O PHE A 15 40.998 13.479 -4.336 1.00 0.00 O ATOM 214 CB PHE A 15 44.259 13.484 -4.657 1.00 0.00 C ATOM 215 CG PHE A 15 43.767 13.360 -6.085 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.417 12.096 -6.616 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.657 14.516 -6.889 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.959 11.992 -7.947 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.200 14.410 -8.220 1.00 0.00 C ATOM 220 CZ PHE A 15 42.851 13.149 -8.750 1.00 0.00 C ATOM 0 H PHE A 15 44.495 13.936 -2.173 1.00 0.00 H new ATOM 0 HA PHE A 15 42.945 15.151 -4.347 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.212 14.012 -4.635 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.433 12.494 -4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.500 11.211 -6.003 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.923 15.482 -6.485 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.691 11.027 -8.352 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.117 15.295 -8.834 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.502 13.069 -9.769 1.00 0.00 H new ATOM 230 N ILE A 16 42.071 12.505 -2.608 1.00 0.00 N ATOM 231 CA ILE A 16 40.976 11.609 -2.253 1.00 0.00 C ATOM 232 C ILE A 16 41.138 11.197 -0.793 1.00 0.00 C ATOM 233 O ILE A 16 41.370 10.029 -0.481 1.00 0.00 O ATOM 234 CB ILE A 16 40.966 10.342 -3.142 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.399 9.801 -3.277 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.416 10.676 -4.537 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.404 8.521 -4.125 1.00 0.00 C ATOM 0 H ILE A 16 42.894 12.410 -2.013 1.00 0.00 H new ATOM 0 HA ILE A 16 40.034 12.135 -2.407 1.00 0.00 H new ATOM 0 HB ILE A 16 40.328 9.590 -2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.038 10.554 -3.738 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.812 9.594 -2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.414 9.776 -5.152 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.398 11.055 -4.446 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.045 11.434 -5.004 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.424 8.147 -4.214 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.781 7.765 -3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.011 8.741 -5.118 1.00 0.00 H new ATOM 249 N HIS A 17 41.020 12.176 0.101 1.00 0.00 N ATOM 250 CA HIS A 17 41.164 11.932 1.534 1.00 0.00 C ATOM 251 C HIS A 17 40.320 12.921 2.320 1.00 0.00 C ATOM 252 O HIS A 17 39.892 12.631 3.438 1.00 0.00 O ATOM 253 CB HIS A 17 42.631 12.068 1.946 1.00 0.00 C ATOM 254 CG HIS A 17 42.784 11.667 3.387 1.00 0.00 C ATOM 255 ND1 HIS A 17 42.904 12.599 4.405 1.00 0.00 N ATOM 256 CD2 HIS A 17 42.836 10.437 3.997 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.021 11.923 5.563 1.00 0.00 C ATOM 258 NE2 HIS A 17 42.986 10.601 5.371 1.00 0.00 N ATOM 0 H HIS A 17 40.825 13.147 -0.142 1.00 0.00 H new ATOM 0 HA HIS A 17 40.824 10.919 1.751 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.258 11.439 1.314 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.966 13.096 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 17 42.770 9.487 3.488 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.130 12.392 6.530 1.00 0.00 H new ATOM 0 HE2 HIS A 17 43.054 9.870 6.079 1.00 0.00 H new ATOM 266 N GLY A 18 40.055 14.085 1.723 1.00 0.00 N ATOM 267 CA GLY A 18 39.231 15.079 2.380 1.00 0.00 C ATOM 268 C GLY A 18 37.943 14.451 2.818 1.00 0.00 C ATOM 269 O GLY A 18 37.553 14.514 3.983 1.00 0.00 O ATOM 0 H GLY A 18 40.397 14.352 0.800 1.00 0.00 H new ATOM 0 HA2 GLY A 18 39.757 15.492 3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.031 15.908 1.701 1.00 0.00 H new ATOM 273 N MET A 19 37.313 13.825 1.841 1.00 0.00 N ATOM 274 CA MET A 19 36.052 13.132 2.031 1.00 0.00 C ATOM 275 C MET A 19 35.641 12.523 0.745 1.00 0.00 C ATOM 276 O MET A 19 34.462 12.266 0.518 1.00 0.00 O ATOM 277 CB MET A 19 34.962 14.106 2.533 1.00 0.00 C ATOM 278 CG MET A 19 33.704 13.343 3.003 1.00 0.00 C ATOM 279 SD MET A 19 32.805 14.350 4.211 1.00 0.00 S ATOM 280 CE MET A 19 31.398 13.234 4.436 1.00 0.00 C ATOM 0 H MET A 19 37.665 13.783 0.885 1.00 0.00 H new ATOM 0 HA MET A 19 36.179 12.354 2.784 1.00 0.00 H new ATOM 0 HB2 MET A 19 35.356 14.704 3.355 1.00 0.00 H new ATOM 0 HB3 MET A 19 34.694 14.798 1.735 1.00 0.00 H new ATOM 0 HG2 MET A 19 33.062 13.118 2.151 1.00 0.00 H new ATOM 0 HG3 MET A 19 33.989 12.390 3.448 1.00 0.00 H new ATOM 0 HE1 MET A 19 30.703 13.666 5.156 1.00 0.00 H new ATOM 0 HE2 MET A 19 30.891 13.091 3.482 1.00 0.00 H new ATOM 0 HE3 MET A 19 31.752 12.272 4.806 1.00 0.00 H new ATOM 290 N ILE A 20 36.605 12.409 -0.167 1.00 0.00 N ATOM 291 CA ILE A 20 36.280 11.964 -1.499 1.00 0.00 C ATOM 292 C ILE A 20 35.339 13.033 -2.045 1.00 0.00 C ATOM 293 O ILE A 20 34.960 13.028 -3.216 1.00 0.00 O ATOM 294 CB ILE A 20 35.587 10.576 -1.523 1.00 0.00 C ATOM 295 CG1 ILE A 20 36.343 9.588 -0.601 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.533 10.042 -2.967 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.863 9.660 -0.826 1.00 0.00 C ATOM 0 H ILE A 20 37.591 12.615 -0.004 1.00 0.00 H new ATOM 0 HA ILE A 20 37.185 11.840 -2.094 1.00 0.00 H new ATOM 0 HB ILE A 20 34.567 10.678 -1.153 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.117 9.815 0.441 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.994 8.573 -0.789 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.045 9.067 -2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 20 34.969 10.736 -3.591 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.546 9.945 -3.357 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.363 8.954 -0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.090 9.408 -1.862 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.215 10.669 -0.613 1.00 0.00 H new ATOM 309 N GLN A 21 34.968 13.967 -1.130 1.00 0.00 N ATOM 310 CA GLN A 21 34.065 15.072 -1.464 1.00 0.00 C ATOM 311 C GLN A 21 34.641 16.417 -1.007 1.00 0.00 C ATOM 312 O GLN A 21 34.219 17.464 -1.498 1.00 0.00 O ATOM 313 CB GLN A 21 32.702 14.850 -0.801 1.00 0.00 C ATOM 314 CG GLN A 21 32.057 13.580 -1.366 1.00 0.00 C ATOM 315 CD GLN A 21 31.603 13.830 -2.806 1.00 0.00 C ATOM 316 OE1 GLN A 21 31.657 14.944 -3.288 1.00 0.00 O ATOM 317 NE2 GLN A 21 31.155 12.832 -3.518 1.00 0.00 N ATOM 0 H GLN A 21 35.286 13.966 -0.161 1.00 0.00 H new ATOM 0 HA GLN A 21 33.950 15.096 -2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 21 32.822 14.760 0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 21 32.055 15.709 -0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.769 12.755 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 21 31.205 13.288 -0.751 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.110 11.897 -3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 21 30.850 12.987 -4.479 1.00 0.00 H new ATOM 326 N ASN A 22 35.616 16.398 -0.081 1.00 0.00 N ATOM 327 CA ASN A 22 36.237 17.636 0.401 1.00 0.00 C ATOM 328 C ASN A 22 37.640 17.738 -0.171 1.00 0.00 C ATOM 329 O ASN A 22 38.269 18.796 -0.139 1.00 0.00 O ATOM 330 CB ASN A 22 36.298 17.640 1.932 1.00 0.00 C ATOM 331 CG ASN A 22 34.889 17.822 2.501 1.00 0.00 C ATOM 332 OD1 ASN A 22 33.859 17.722 1.706 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 34.725 18.060 3.681 1.00 0.00 N flip ATOM 0 H ASN A 22 35.985 15.547 0.342 1.00 0.00 H new ATOM 0 HA ASN A 22 35.642 18.490 0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 22 36.728 16.705 2.291 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.948 18.444 2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 22 35.530 18.138 4.302 1.00 0.00 H new ATOM 0 HD22 ASN A 22 33.782 18.182 4.050 1.00 0.00 H new