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 HD1:sc= -1.63 X(o=-1.6,f=-2.1!) USER MOD Single : A 17 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.07) USER MOD Single : A 19 MET CE :methyl -167:sc= -0.581 (180deg=-0.79) USER MOD Single : A 21 GLN : amide:sc= -0.686 X(o=-0.69,f=-0.87) USER MOD Single : A 22 ASN : amide:sc= -0.955! C(o=-0.96!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.573 11.785 -1.268 1.00 0.00 N ATOM 120 CA GLY A 8 53.801 11.636 -0.080 1.00 0.00 C ATOM 121 C GLY A 8 52.327 11.456 -0.373 1.00 0.00 C ATOM 122 O GLY A 8 51.566 12.418 -0.426 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.165 10.776 0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.939 12.513 0.553 1.00 0.00 H new ATOM 126 N ALA A 9 51.942 10.199 -0.577 1.00 0.00 N ATOM 127 CA ALA A 9 50.565 9.837 -0.881 1.00 0.00 C ATOM 128 C ALA A 9 49.937 10.853 -1.821 1.00 0.00 C ATOM 129 O ALA A 9 48.802 11.270 -1.610 1.00 0.00 O ATOM 130 CB ALA A 9 49.757 9.747 0.404 1.00 0.00 C ATOM 0 H ALA A 9 52.579 9.403 -0.536 1.00 0.00 H new ATOM 0 HA ALA A 9 50.564 8.865 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.728 9.476 0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.192 8.989 1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.771 10.712 0.911 1.00 0.00 H new ATOM 136 N ILE A 10 50.705 11.255 -2.844 1.00 0.00 N ATOM 137 CA ILE A 10 50.253 12.247 -3.829 1.00 0.00 C ATOM 138 C ILE A 10 49.399 13.318 -3.149 1.00 0.00 C ATOM 139 O ILE A 10 49.925 14.290 -2.608 1.00 0.00 O ATOM 140 CB ILE A 10 49.448 11.582 -4.992 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.693 10.349 -4.462 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.400 11.137 -6.117 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.850 9.710 -5.583 1.00 0.00 C ATOM 0 H ILE A 10 51.648 10.905 -3.011 1.00 0.00 H new ATOM 0 HA ILE A 10 51.141 12.711 -4.259 1.00 0.00 H new ATOM 0 HB ILE A 10 48.741 12.312 -5.385 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.403 9.620 -4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.047 10.639 -3.633 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.824 10.676 -6.920 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.934 12.004 -6.506 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.116 10.416 -5.723 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.323 8.840 -5.191 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.126 10.436 -5.953 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.504 9.401 -6.399 1.00 0.00 H new ATOM 155 N HIS A 11 48.084 13.129 -3.165 1.00 0.00 N ATOM 156 CA HIS A 11 47.182 14.079 -2.535 1.00 0.00 C ATOM 157 C HIS A 11 47.656 14.419 -1.123 1.00 0.00 C ATOM 158 O HIS A 11 47.171 15.375 -0.518 1.00 0.00 O ATOM 159 CB HIS A 11 45.763 13.509 -2.486 1.00 0.00 C ATOM 160 CG HIS A 11 45.443 12.851 -3.800 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.041 13.244 -4.987 1.00 0.00 N ATOM 162 CD2 HIS A 11 44.591 11.826 -4.129 1.00 0.00 C ATOM 163 CE1 HIS A 11 45.545 12.466 -5.966 1.00 0.00 C ATOM 164 NE2 HIS A 11 44.658 11.585 -5.498 1.00 0.00 N ATOM 0 H HIS A 11 47.624 12.332 -3.605 1.00 0.00 H new ATOM 0 HA HIS A 11 47.178 14.993 -3.129 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.677 12.786 -1.675 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.047 14.305 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 11 43.965 11.289 -3.432 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.830 12.545 -7.005 1.00 0.00 H new ATOM 0 HE2 HIS A 11 44.140 10.885 -6.030 1.00 0.00 H new ATOM 172 N GLY A 12 48.621 13.653 -0.603 1.00 0.00 N ATOM 173 CA GLY A 12 49.133 13.936 0.723 1.00 0.00 C ATOM 174 C GLY A 12 49.799 15.295 0.752 1.00 0.00 C ATOM 175 O GLY A 12 50.265 15.755 1.795 1.00 0.00 O ATOM 0 H GLY A 12 49.048 12.855 -1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.319 13.907 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.848 13.167 1.016 1.00 0.00 H new ATOM 179 N GLY A 13 49.834 15.940 -0.417 1.00 0.00 N ATOM 180 CA GLY A 13 50.434 17.258 -0.558 1.00 0.00 C ATOM 181 C GLY A 13 49.735 18.073 -1.632 1.00 0.00 C ATOM 182 O GLY A 13 49.374 19.226 -1.407 1.00 0.00 O ATOM 0 H GLY A 13 49.449 15.562 -1.283 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.382 17.787 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.490 17.154 -0.808 1.00 0.00 H new ATOM 186 N ARG A 14 49.533 17.468 -2.802 1.00 0.00 N ATOM 187 CA ARG A 14 48.863 18.161 -3.900 1.00 0.00 C ATOM 188 C ARG A 14 47.542 18.757 -3.423 1.00 0.00 C ATOM 189 O ARG A 14 47.237 19.915 -3.711 1.00 0.00 O ATOM 190 CB ARG A 14 48.617 17.194 -5.067 1.00 0.00 C ATOM 191 CG ARG A 14 49.886 16.375 -5.351 1.00 0.00 C ATOM 192 CD ARG A 14 51.094 17.305 -5.527 1.00 0.00 C ATOM 193 NE ARG A 14 50.723 18.452 -6.409 1.00 0.00 N ATOM 194 CZ ARG A 14 51.652 19.138 -7.021 1.00 0.00 C ATOM 195 NH1 ARG A 14 52.820 19.299 -6.461 1.00 0.00 N ATOM 196 NH2 ARG A 14 51.411 19.660 -8.192 1.00 0.00 N ATOM 0 H ARG A 14 49.820 16.512 -3.012 1.00 0.00 H new ATOM 0 HA ARG A 14 49.507 18.970 -4.245 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.790 16.526 -4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.328 17.752 -5.957 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.070 15.681 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 14 49.746 15.776 -6.251 1.00 0.00 H new ATOM 0 HD2 ARG A 14 51.426 17.673 -4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 14 51.928 16.755 -5.962 1.00 0.00 H new ATOM 0 HE ARG A 14 49.742 18.701 -6.534 1.00 0.00 H new ATOM 0 HH11 ARG A 14 53.008 18.889 -5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 14 53.545 19.834 -6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.498 19.533 -8.629 1.00 0.00 H new ATOM 0 HH22 ARG A 14 52.135 20.196 -8.670 1.00 0.00 H new ATOM 210 N PHE A 15 46.770 17.968 -2.676 1.00 0.00 N ATOM 211 CA PHE A 15 45.484 18.432 -2.144 1.00 0.00 C ATOM 212 C PHE A 15 45.590 19.872 -1.642 1.00 0.00 C ATOM 213 O PHE A 15 44.593 20.589 -1.554 1.00 0.00 O ATOM 214 CB PHE A 15 45.035 17.522 -0.999 1.00 0.00 C ATOM 215 CG PHE A 15 43.618 17.873 -0.603 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.380 18.753 0.474 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.531 17.318 -1.313 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.055 19.079 0.841 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.206 17.644 -0.947 1.00 0.00 C ATOM 220 CZ PHE A 15 40.968 18.525 0.131 1.00 0.00 C ATOM 0 H PHE A 15 47.009 17.009 -2.425 1.00 0.00 H new ATOM 0 HA PHE A 15 44.749 18.397 -2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.090 16.478 -1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.702 17.638 -0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.211 19.178 1.018 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.713 16.644 -2.137 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.874 19.753 1.665 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.375 17.220 -1.491 1.00 0.00 H new ATOM 0 HZ PHE A 15 39.955 18.775 0.412 1.00 0.00 H new ATOM 230 N ILE A 16 46.814 20.285 -1.332 1.00 0.00 N ATOM 231 CA ILE A 16 47.070 21.637 -0.858 1.00 0.00 C ATOM 232 C ILE A 16 48.560 21.953 -0.999 1.00 0.00 C ATOM 233 O ILE A 16 49.249 22.287 -0.039 1.00 0.00 O ATOM 234 CB ILE A 16 46.599 21.806 0.608 1.00 0.00 C ATOM 235 CG1 ILE A 16 46.640 23.294 0.998 1.00 0.00 C ATOM 236 CG2 ILE A 16 47.468 20.965 1.576 1.00 0.00 C ATOM 237 CD1 ILE A 16 46.010 23.474 2.380 1.00 0.00 C ATOM 0 H ILE A 16 47.646 19.699 -1.401 1.00 0.00 H new ATOM 0 HA ILE A 16 46.502 22.342 -1.465 1.00 0.00 H new ATOM 0 HB ILE A 16 45.574 21.444 0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 16 47.670 23.651 1.006 1.00 0.00 H new ATOM 0 HG13 ILE A 16 46.102 23.890 0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 16 47.113 21.104 2.597 1.00 0.00 H new ATOM 0 HG22 ILE A 16 47.396 19.911 1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 16 48.507 21.287 1.506 1.00 0.00 H new ATOM 0 HD11 ILE A 16 46.038 24.528 2.658 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.975 23.133 2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 16 46.567 22.890 3.113 1.00 0.00 H new ATOM 249 N HIS A 17 49.040 21.853 -2.235 1.00 0.00 N ATOM 250 CA HIS A 17 50.441 22.139 -2.550 1.00 0.00 C ATOM 251 C HIS A 17 50.535 22.536 -4.012 1.00 0.00 C ATOM 252 O HIS A 17 51.020 23.621 -4.337 1.00 0.00 O ATOM 253 CB HIS A 17 51.333 20.928 -2.269 1.00 0.00 C ATOM 254 CG HIS A 17 52.762 21.282 -2.582 1.00 0.00 C ATOM 255 ND1 HIS A 17 53.398 22.367 -2.001 1.00 0.00 N ATOM 256 CD2 HIS A 17 53.689 20.703 -3.413 1.00 0.00 C ATOM 257 CE1 HIS A 17 54.652 22.408 -2.485 1.00 0.00 C ATOM 258 NE2 HIS A 17 54.883 21.416 -3.349 1.00 0.00 N ATOM 0 H HIS A 17 48.479 21.575 -3.040 1.00 0.00 H new ATOM 0 HA HIS A 17 50.791 22.954 -1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 17 51.241 20.628 -1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 17 51.015 20.079 -2.874 1.00 0.00 H new ATOM 0 HD2 HIS A 17 53.518 19.828 -4.023 1.00 0.00 H new ATOM 0 HE1 HIS A 17 55.384 23.153 -2.209 1.00 0.00 H new ATOM 0 HE2 HIS A 17 55.748 21.222 -3.853 1.00 0.00 H new ATOM 266 N GLY A 18 50.009 21.688 -4.897 1.00 0.00 N ATOM 267 CA GLY A 18 49.994 22.032 -6.303 1.00 0.00 C ATOM 268 C GLY A 18 49.127 23.253 -6.455 1.00 0.00 C ATOM 269 O GLY A 18 49.609 24.348 -6.737 1.00 0.00 O ATOM 0 H GLY A 18 49.600 20.783 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 18 51.004 22.231 -6.661 1.00 0.00 H new ATOM 0 HA3 GLY A 18 49.602 21.206 -6.897 1.00 0.00 H new ATOM 273 N MET A 19 47.847 23.043 -6.162 1.00 0.00 N ATOM 274 CA MET A 19 46.836 24.098 -6.147 1.00 0.00 C ATOM 275 C MET A 19 45.461 23.462 -6.001 1.00 0.00 C ATOM 276 O MET A 19 44.760 23.226 -6.986 1.00 0.00 O ATOM 277 CB MET A 19 46.900 25.060 -7.384 1.00 0.00 C ATOM 278 CG MET A 19 47.052 26.527 -6.933 1.00 0.00 C ATOM 279 SD MET A 19 48.584 26.737 -5.988 1.00 0.00 S ATOM 280 CE MET A 19 49.675 27.108 -7.386 1.00 0.00 C ATOM 0 H MET A 19 47.477 22.123 -5.925 1.00 0.00 H new ATOM 0 HA MET A 19 47.044 24.739 -5.291 1.00 0.00 H new ATOM 0 HB2 MET A 19 47.739 24.783 -8.022 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.995 24.951 -7.982 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.060 27.183 -7.803 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.197 26.818 -6.323 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.714 27.047 -7.063 1.00 0.00 H new ATOM 0 HE2 MET A 19 49.501 26.387 -8.185 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.467 28.113 -7.753 1.00 0.00 H new ATOM 290 N ILE A 20 45.107 23.129 -4.759 1.00 0.00 N ATOM 291 CA ILE A 20 43.841 22.460 -4.508 1.00 0.00 C ATOM 292 C ILE A 20 43.950 21.095 -5.155 1.00 0.00 C ATOM 293 O ILE A 20 42.961 20.387 -5.326 1.00 0.00 O ATOM 294 CB ILE A 20 42.622 23.230 -5.119 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.799 24.770 -4.990 1.00 0.00 C ATOM 296 CG2 ILE A 20 41.323 22.785 -4.419 1.00 0.00 C ATOM 297 CD1 ILE A 20 43.399 25.171 -3.627 1.00 0.00 C ATOM 0 H ILE A 20 45.671 23.310 -3.928 1.00 0.00 H new ATOM 0 HA ILE A 20 43.663 22.405 -3.434 1.00 0.00 H new ATOM 0 HB ILE A 20 42.565 22.990 -6.181 1.00 0.00 H new ATOM 0 HG12 ILE A 20 43.446 25.129 -5.790 1.00 0.00 H new ATOM 0 HG13 ILE A 20 41.833 25.258 -5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.477 23.323 -4.847 1.00 0.00 H new ATOM 0 HG22 ILE A 20 41.182 21.714 -4.561 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.391 23.004 -3.353 1.00 0.00 H new ATOM 0 HD11 ILE A 20 43.505 26.255 -3.581 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.739 24.836 -2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.377 24.705 -3.509 1.00 0.00 H new ATOM 309 N GLN A 21 45.196 20.809 -5.551 1.00 0.00 N ATOM 310 CA GLN A 21 45.592 19.588 -6.263 1.00 0.00 C ATOM 311 C GLN A 21 45.867 20.016 -7.685 1.00 0.00 C ATOM 312 O GLN A 21 45.740 19.247 -8.638 1.00 0.00 O ATOM 313 CB GLN A 21 44.528 18.455 -6.208 1.00 0.00 C ATOM 314 CG GLN A 21 43.409 18.654 -7.274 1.00 0.00 C ATOM 315 CD GLN A 21 42.079 18.084 -6.763 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.184 18.825 -6.405 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.913 16.791 -6.713 1.00 0.00 N ATOM 0 H GLN A 21 45.980 21.439 -5.380 1.00 0.00 H new ATOM 0 HA GLN A 21 46.468 19.149 -5.785 1.00 0.00 H new ATOM 0 HB2 GLN A 21 45.014 17.493 -6.368 1.00 0.00 H new ATOM 0 HB3 GLN A 21 44.081 18.425 -5.214 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.296 19.715 -7.498 1.00 0.00 H new ATOM 0 HG3 GLN A 21 43.691 18.160 -8.204 1.00 0.00 H new ATOM 0 HE21 GLN A 21 42.663 16.169 -7.013 1.00 0.00 H new ATOM 0 HE22 GLN A 21 41.033 16.403 -6.374 1.00 0.00 H new ATOM 326 N ASN A 22 46.212 21.295 -7.795 1.00 0.00 N ATOM 327 CA ASN A 22 46.473 21.907 -9.073 1.00 0.00 C ATOM 328 C ASN A 22 45.287 21.661 -9.989 1.00 0.00 C ATOM 329 O ASN A 22 45.434 21.300 -11.156 1.00 0.00 O ATOM 330 CB ASN A 22 47.779 21.376 -9.638 1.00 0.00 C ATOM 331 CG ASN A 22 47.999 21.922 -11.051 1.00 0.00 C ATOM 332 OD1 ASN A 22 48.017 21.174 -12.008 1.00 0.00 O ATOM 333 ND2 ASN A 22 48.168 23.204 -11.224 1.00 0.00 N ATOM 0 H ASN A 22 46.315 21.925 -7.000 1.00 0.00 H new ATOM 0 HA ASN A 22 46.591 22.986 -8.971 1.00 0.00 H new ATOM 0 HB2 ASN A 22 48.609 21.667 -8.994 1.00 0.00 H new ATOM 0 HB3 ASN A 22 47.759 20.286 -9.659 1.00 0.00 H new ATOM 0 HD21 ASN A 22 48.315 23.577 -12.162 1.00 0.00 H new ATOM 0 HD22 ASN A 22 48.153 23.833 -10.421 1.00 0.00 H new