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= -0.4 X(o=-0.4,f=-0.39) USER MOD Single : A 17 HIS : no HD1:sc= -0.709 K(o=-0.71,f=-1.6!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.35) USER MOD Single : A 22 ASN : amide:sc=-0.00227 K(o=-0.0023,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.478 11.799 -2.039 1.00 0.00 N ATOM 120 CA GLY A 8 53.936 11.839 -0.724 1.00 0.00 C ATOM 121 C GLY A 8 52.475 11.447 -0.690 1.00 0.00 C ATOM 122 O GLY A 8 51.584 12.297 -0.711 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.504 11.169 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.049 12.844 -0.318 1.00 0.00 H new ATOM 126 N ALA A 9 52.243 10.140 -0.641 1.00 0.00 N ATOM 127 CA ALA A 9 50.894 9.605 -0.607 1.00 0.00 C ATOM 128 C ALA A 9 50.076 10.177 -1.754 1.00 0.00 C ATOM 129 O ALA A 9 49.185 10.991 -1.530 1.00 0.00 O ATOM 130 CB ALA A 9 50.234 9.938 0.722 1.00 0.00 C ATOM 0 H ALA A 9 52.977 9.432 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 9 50.942 8.521 -0.715 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.222 9.532 0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.813 9.501 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.193 11.020 0.847 1.00 0.00 H new ATOM 136 N ILE A 10 50.399 9.745 -2.976 1.00 0.00 N ATOM 137 CA ILE A 10 49.704 10.215 -4.183 1.00 0.00 C ATOM 138 C ILE A 10 50.011 11.702 -4.414 1.00 0.00 C ATOM 139 O ILE A 10 50.673 12.059 -5.389 1.00 0.00 O ATOM 140 CB ILE A 10 48.149 9.943 -4.098 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.815 8.599 -4.779 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.330 11.062 -4.771 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.542 7.457 -4.060 1.00 0.00 C ATOM 0 H ILE A 10 51.140 9.068 -3.158 1.00 0.00 H new ATOM 0 HA ILE A 10 50.072 9.651 -5.040 1.00 0.00 H new ATOM 0 HB ILE A 10 47.882 9.912 -3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.739 8.428 -4.757 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.112 8.628 -5.827 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.267 10.834 -4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.537 12.012 -4.277 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.606 11.132 -5.823 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.302 6.511 -4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.618 7.625 -4.105 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.223 7.422 -3.018 1.00 0.00 H new ATOM 155 N HIS A 11 49.531 12.560 -3.522 1.00 0.00 N ATOM 156 CA HIS A 11 49.759 13.997 -3.637 1.00 0.00 C ATOM 157 C HIS A 11 49.662 14.634 -2.260 1.00 0.00 C ATOM 158 O HIS A 11 49.781 15.850 -2.110 1.00 0.00 O ATOM 159 CB HIS A 11 48.718 14.621 -4.568 1.00 0.00 C ATOM 160 CG HIS A 11 49.036 16.076 -4.775 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.082 17.070 -4.625 1.00 0.00 N ATOM 162 CD2 HIS A 11 50.198 16.720 -5.122 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.681 18.248 -4.878 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.972 18.092 -5.186 1.00 0.00 N ATOM 0 H HIS A 11 48.980 12.286 -2.709 1.00 0.00 H new ATOM 0 HA HIS A 11 50.752 14.171 -4.051 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.712 14.100 -5.525 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.721 14.513 -4.140 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.144 16.236 -5.316 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.179 19.204 -4.837 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.646 18.821 -5.418 1.00 0.00 H new ATOM 172 N GLY A 12 49.444 13.786 -1.254 1.00 0.00 N ATOM 173 CA GLY A 12 49.324 14.237 0.131 1.00 0.00 C ATOM 174 C GLY A 12 47.932 13.996 0.680 1.00 0.00 C ATOM 175 O GLY A 12 47.398 14.814 1.428 1.00 0.00 O ATOM 0 H GLY A 12 49.347 12.778 -1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.054 13.714 0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.559 15.300 0.189 1.00 0.00 H new ATOM 179 N GLY A 13 47.343 12.867 0.302 1.00 0.00 N ATOM 180 CA GLY A 13 46.009 12.525 0.761 1.00 0.00 C ATOM 181 C GLY A 13 45.039 13.675 0.588 1.00 0.00 C ATOM 182 O GLY A 13 44.655 14.329 1.559 1.00 0.00 O ATOM 0 H GLY A 13 47.769 12.178 -0.318 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.646 11.658 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.049 12.239 1.812 1.00 0.00 H new ATOM 186 N ARG A 14 44.638 13.919 -0.655 1.00 0.00 N ATOM 187 CA ARG A 14 43.703 14.999 -0.947 1.00 0.00 C ATOM 188 C ARG A 14 43.168 14.857 -2.369 1.00 0.00 C ATOM 189 O ARG A 14 42.127 15.419 -2.710 1.00 0.00 O ATOM 190 CB ARG A 14 44.406 16.354 -0.776 1.00 0.00 C ATOM 191 CG ARG A 14 43.468 17.515 -1.157 1.00 0.00 C ATOM 192 CD ARG A 14 42.158 17.441 -0.354 1.00 0.00 C ATOM 193 NE ARG A 14 41.534 18.792 -0.301 1.00 0.00 N ATOM 194 CZ ARG A 14 40.446 18.981 0.394 1.00 0.00 C ATOM 195 NH1 ARG A 14 40.435 19.849 1.368 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.368 18.298 0.117 1.00 0.00 N ATOM 0 H ARG A 14 44.943 13.388 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 14 42.865 14.945 -0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.733 16.470 0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.300 16.385 -1.399 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.964 18.467 -0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.249 17.477 -2.224 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.474 16.730 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.357 17.080 0.655 1.00 0.00 H new ATOM 0 HE ARG A 14 41.957 19.570 -0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.278 20.381 1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.584 19.996 1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 14 39.377 17.617 -0.642 1.00 0.00 H new ATOM 0 HH22 ARG A 14 38.517 18.445 0.660 1.00 0.00 H new ATOM 210 N PHE A 15 43.886 14.101 -3.194 1.00 0.00 N ATOM 211 CA PHE A 15 43.471 13.893 -4.576 1.00 0.00 C ATOM 212 C PHE A 15 42.027 13.403 -4.629 1.00 0.00 C ATOM 213 O PHE A 15 41.409 13.378 -5.693 1.00 0.00 O ATOM 214 CB PHE A 15 44.387 12.868 -5.253 1.00 0.00 C ATOM 215 CG PHE A 15 44.127 12.864 -6.744 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.676 13.882 -7.556 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.336 11.848 -7.327 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.434 13.883 -8.947 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.096 11.849 -8.719 1.00 0.00 C ATOM 220 CZ PHE A 15 43.645 12.868 -9.529 1.00 0.00 C ATOM 0 H PHE A 15 44.750 13.626 -2.932 1.00 0.00 H new ATOM 0 HA PHE A 15 43.543 14.843 -5.105 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.431 13.112 -5.056 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.208 11.876 -4.839 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.281 14.659 -7.113 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.915 11.070 -6.708 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.853 14.662 -9.567 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.493 11.071 -9.164 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.461 12.870 -10.593 1.00 0.00 H new ATOM 230 N ILE A 16 41.491 13.020 -3.468 1.00 0.00 N ATOM 231 CA ILE A 16 40.109 12.537 -3.381 1.00 0.00 C ATOM 232 C ILE A 16 39.475 12.994 -2.065 1.00 0.00 C ATOM 233 O ILE A 16 38.669 13.924 -2.054 1.00 0.00 O ATOM 234 CB ILE A 16 40.051 10.992 -3.474 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.028 10.518 -4.560 1.00 0.00 C ATOM 236 CG2 ILE A 16 38.627 10.551 -3.836 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.933 8.995 -4.733 1.00 0.00 C ATOM 0 H ILE A 16 41.989 13.034 -2.578 1.00 0.00 H new ATOM 0 HA ILE A 16 39.553 12.956 -4.220 1.00 0.00 H new ATOM 0 HB ILE A 16 40.328 10.556 -2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.801 11.013 -5.504 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.046 10.798 -4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.588 9.464 -3.901 1.00 0.00 H new ATOM 0 HG22 ILE A 16 37.934 10.894 -3.068 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.346 10.982 -4.797 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.631 8.672 -5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.183 8.506 -3.792 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.918 8.725 -5.025 1.00 0.00 H new ATOM 249 N HIS A 17 39.846 12.352 -0.956 1.00 0.00 N ATOM 250 CA HIS A 17 39.300 12.728 0.341 1.00 0.00 C ATOM 251 C HIS A 17 40.135 12.109 1.449 1.00 0.00 C ATOM 252 O HIS A 17 39.698 11.171 2.113 1.00 0.00 O ATOM 253 CB HIS A 17 37.849 12.257 0.460 1.00 0.00 C ATOM 254 CG HIS A 17 37.241 12.820 1.715 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.966 13.598 2.604 1.00 0.00 N ATOM 256 CD2 HIS A 17 35.977 12.727 2.244 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.142 13.939 3.611 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.917 13.435 3.441 1.00 0.00 N ATOM 0 H HIS A 17 40.513 11.581 -0.933 1.00 0.00 H new ATOM 0 HA HIS A 17 39.327 13.814 0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.278 12.580 -0.410 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.809 11.168 0.481 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.155 12.187 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 17 37.435 14.546 4.454 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.111 13.545 4.056 1.00 0.00 H new ATOM 266 N GLY A 18 41.349 12.620 1.627 1.00 0.00 N ATOM 267 CA GLY A 18 42.232 12.085 2.638 1.00 0.00 C ATOM 268 C GLY A 18 42.550 10.657 2.352 1.00 0.00 C ATOM 269 O GLY A 18 42.386 9.791 3.181 1.00 0.00 O ATOM 0 H GLY A 18 41.734 13.395 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.152 12.669 2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.765 12.170 3.619 1.00 0.00 H new ATOM 273 N MET A 19 43.003 10.402 1.161 1.00 0.00 N ATOM 274 CA MET A 19 43.350 9.050 0.781 1.00 0.00 C ATOM 275 C MET A 19 42.335 8.043 1.194 1.00 0.00 C ATOM 276 O MET A 19 42.637 6.850 1.245 1.00 0.00 O ATOM 277 CB MET A 19 44.738 8.695 1.342 1.00 0.00 C ATOM 278 CG MET A 19 45.241 7.342 0.785 1.00 0.00 C ATOM 279 SD MET A 19 47.050 7.364 0.668 1.00 0.00 S ATOM 280 CE MET A 19 47.291 5.576 0.530 1.00 0.00 C ATOM 0 H MET A 19 43.143 11.103 0.433 1.00 0.00 H new ATOM 0 HA MET A 19 43.374 9.017 -0.308 1.00 0.00 H new ATOM 0 HB2 MET A 19 45.448 9.482 1.087 1.00 0.00 H new ATOM 0 HB3 MET A 19 44.692 8.648 2.430 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.919 6.528 1.434 1.00 0.00 H new ATOM 0 HG3 MET A 19 44.806 7.158 -0.197 1.00 0.00 H new ATOM 0 HE1 MET A 19 48.356 5.358 0.445 1.00 0.00 H new ATOM 0 HE2 MET A 19 46.889 5.085 1.417 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.773 5.206 -0.355 1.00 0.00 H new ATOM 290 N ILE A 20 41.150 8.514 1.559 1.00 0.00 N ATOM 291 CA ILE A 20 40.137 7.613 2.071 1.00 0.00 C ATOM 292 C ILE A 20 40.751 6.942 3.305 1.00 0.00 C ATOM 293 O ILE A 20 40.073 6.255 4.069 1.00 0.00 O ATOM 294 CB ILE A 20 39.696 6.553 1.022 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.766 7.212 -0.009 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.942 5.406 1.711 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.433 8.459 -0.603 1.00 0.00 C ATOM 0 H ILE A 20 40.874 9.495 1.510 1.00 0.00 H new ATOM 0 HA ILE A 20 39.231 8.166 2.319 1.00 0.00 H new ATOM 0 HB ILE A 20 40.583 6.156 0.528 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.531 6.503 -0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.823 7.485 0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.639 4.671 0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.593 4.931 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.058 5.801 2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.764 8.917 -1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.645 9.172 0.193 1.00 0.00 H new ATOM 0 HD13 ILE A 20 40.364 8.175 -1.093 1.00 0.00 H new ATOM 309 N GLN A 21 42.072 7.180 3.485 1.00 0.00 N ATOM 310 CA GLN A 21 42.819 6.628 4.620 1.00 0.00 C ATOM 311 C GLN A 21 43.099 7.735 5.627 1.00 0.00 C ATOM 312 O GLN A 21 42.969 7.534 6.835 1.00 0.00 O ATOM 313 CB GLN A 21 44.140 6.009 4.143 1.00 0.00 C ATOM 314 CG GLN A 21 44.751 5.159 5.263 1.00 0.00 C ATOM 315 CD GLN A 21 43.939 3.873 5.436 1.00 0.00 C ATOM 316 OE1 GLN A 21 43.078 3.795 6.291 1.00 0.00 O ATOM 317 NE2 GLN A 21 44.178 2.854 4.656 1.00 0.00 N ATOM 0 H GLN A 21 42.634 7.751 2.854 1.00 0.00 H new ATOM 0 HA GLN A 21 42.222 5.847 5.092 1.00 0.00 H new ATOM 0 HB2 GLN A 21 43.966 5.393 3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 21 44.836 6.795 3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 21 45.787 4.917 5.025 1.00 0.00 H new ATOM 0 HG3 GLN A 21 44.761 5.722 6.196 1.00 0.00 H new ATOM 0 HE21 GLN A 21 44.900 2.919 3.939 1.00 0.00 H new ATOM 0 HE22 GLN A 21 43.643 1.993 4.764 1.00 0.00 H new ATOM 326 N ASN A 22 43.442 8.923 5.123 1.00 0.00 N ATOM 327 CA ASN A 22 43.682 10.063 5.979 1.00 0.00 C ATOM 328 C ASN A 22 42.336 10.705 6.256 1.00 0.00 C ATOM 329 O ASN A 22 42.109 11.276 7.323 1.00 0.00 O ATOM 330 CB ASN A 22 44.617 11.056 5.272 1.00 0.00 C ATOM 331 CG ASN A 22 46.065 10.565 5.371 1.00 0.00 C ATOM 332 OD1 ASN A 22 46.337 9.397 5.175 1.00 0.00 O ATOM 333 ND2 ASN A 22 47.010 11.413 5.669 1.00 0.00 N ATOM 0 H ASN A 22 43.557 9.110 4.127 1.00 0.00 H new ATOM 0 HA ASN A 22 44.159 9.762 6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 22 44.329 11.159 4.226 1.00 0.00 H new ATOM 0 HB3 ASN A 22 44.526 12.042 5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 22 47.977 11.096 5.737 1.00 0.00 H new ATOM 0 HD22 ASN A 22 46.782 12.393 5.834 1.00 0.00 H new