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 Set 1.1: A 21 GLN : amide:sc= -4.39! C(o=-4.6!,f=-6.5!) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.195 K(o=-4.6,f=-6.7) USER MOD Single : A 11 HIS : no HD1:sc= -0.843 X(o=-0.84,f=-0.38) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.512 F(o=-1.4,f=-0.51) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.585 12.157 -2.206 1.00 0.00 N ATOM 120 CA GLY A 8 54.393 12.409 -0.816 1.00 0.00 C ATOM 121 C GLY A 8 53.027 11.967 -0.345 1.00 0.00 C ATOM 122 O GLY A 8 52.122 12.779 -0.153 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.160 11.888 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.517 13.474 -0.620 1.00 0.00 H new ATOM 126 N ALA A 9 52.889 10.657 -0.183 1.00 0.00 N ATOM 127 CA ALA A 9 51.639 10.062 0.245 1.00 0.00 C ATOM 128 C ALA A 9 50.583 10.289 -0.825 1.00 0.00 C ATOM 129 O ALA A 9 49.696 11.120 -0.654 1.00 0.00 O ATOM 130 CB ALA A 9 51.193 10.656 1.577 1.00 0.00 C ATOM 0 H ALA A 9 53.639 9.984 -0.345 1.00 0.00 H new ATOM 0 HA ALA A 9 51.779 8.990 0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.253 10.198 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.954 10.464 2.334 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.054 11.731 1.467 1.00 0.00 H new ATOM 136 N ILE A 10 50.713 9.554 -1.936 1.00 0.00 N ATOM 137 CA ILE A 10 49.789 9.672 -3.072 1.00 0.00 C ATOM 138 C ILE A 10 49.963 11.047 -3.731 1.00 0.00 C ATOM 139 O ILE A 10 50.464 11.146 -4.851 1.00 0.00 O ATOM 140 CB ILE A 10 48.293 9.427 -2.636 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.963 7.928 -2.755 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.311 10.232 -3.510 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.900 7.123 -1.850 1.00 0.00 C ATOM 0 H ILE A 10 51.454 8.867 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 10 50.031 8.897 -3.800 1.00 0.00 H new ATOM 0 HB ILE A 10 48.184 9.759 -1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.926 7.750 -2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.071 7.602 -3.790 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.290 10.039 -3.182 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.528 11.296 -3.415 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.420 9.931 -4.552 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.665 6.062 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.933 7.292 -2.154 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.769 7.442 -0.816 1.00 0.00 H new ATOM 155 N HIS A 11 49.554 12.096 -3.032 1.00 0.00 N ATOM 156 CA HIS A 11 49.672 13.455 -3.548 1.00 0.00 C ATOM 157 C HIS A 11 49.675 14.431 -2.384 1.00 0.00 C ATOM 158 O HIS A 11 49.719 15.646 -2.568 1.00 0.00 O ATOM 159 CB HIS A 11 48.501 13.768 -4.483 1.00 0.00 C ATOM 160 CG HIS A 11 48.739 15.087 -5.166 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.551 15.207 -6.282 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.278 16.353 -4.901 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.554 16.502 -6.645 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.795 17.246 -5.836 1.00 0.00 N ATOM 0 H HIS A 11 49.136 12.033 -2.104 1.00 0.00 H new ATOM 0 HA HIS A 11 50.602 13.548 -4.109 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.394 12.977 -5.225 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.570 13.803 -3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.615 16.616 -4.090 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.104 16.893 -7.488 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.630 18.251 -5.891 1.00 0.00 H new ATOM 172 N GLY A 12 49.629 13.870 -1.175 1.00 0.00 N ATOM 173 CA GLY A 12 49.625 14.665 0.050 1.00 0.00 C ATOM 174 C GLY A 12 48.536 14.216 1.007 1.00 0.00 C ATOM 175 O GLY A 12 48.282 14.864 2.022 1.00 0.00 O ATOM 0 H GLY A 12 49.594 12.863 -1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.596 14.584 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.480 15.716 -0.199 1.00 0.00 H new ATOM 179 N GLY A 13 47.890 13.101 0.678 1.00 0.00 N ATOM 180 CA GLY A 13 46.827 12.576 1.515 1.00 0.00 C ATOM 181 C GLY A 13 45.589 13.447 1.469 1.00 0.00 C ATOM 182 O GLY A 13 45.158 13.989 2.486 1.00 0.00 O ATOM 0 H GLY A 13 48.086 12.550 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.573 11.567 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.179 12.500 2.544 1.00 0.00 H new ATOM 186 N ARG A 14 45.014 13.574 0.277 1.00 0.00 N ATOM 187 CA ARG A 14 43.811 14.379 0.092 1.00 0.00 C ATOM 188 C ARG A 14 43.115 13.960 -1.195 1.00 0.00 C ATOM 189 O ARG A 14 41.890 13.930 -1.268 1.00 0.00 O ATOM 190 CB ARG A 14 44.183 15.869 0.043 1.00 0.00 C ATOM 191 CG ARG A 14 42.946 16.741 -0.232 1.00 0.00 C ATOM 192 CD ARG A 14 41.860 16.489 0.824 1.00 0.00 C ATOM 193 NE ARG A 14 42.492 16.294 2.160 1.00 0.00 N ATOM 194 CZ ARG A 14 41.806 15.767 3.138 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.113 16.533 3.936 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.812 14.474 3.316 1.00 0.00 N ATOM 0 H ARG A 14 45.361 13.131 -0.574 1.00 0.00 H new ATOM 0 HA ARG A 14 43.132 14.220 0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.637 16.165 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.929 16.035 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.228 17.794 -0.227 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.553 16.521 -1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.170 17.332 0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.276 15.609 0.556 1.00 0.00 H new ATOM 0 HE ARG A 14 43.462 16.573 2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.107 17.543 3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.577 16.121 4.700 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.352 13.876 2.691 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.276 14.062 4.080 1.00 0.00 H new ATOM 210 N PHE A 15 43.908 13.609 -2.202 1.00 0.00 N ATOM 211 CA PHE A 15 43.359 13.154 -3.475 1.00 0.00 C ATOM 212 C PHE A 15 42.958 11.691 -3.324 1.00 0.00 C ATOM 213 O PHE A 15 43.821 10.816 -3.265 1.00 0.00 O ATOM 214 CB PHE A 15 44.408 13.303 -4.581 1.00 0.00 C ATOM 215 CG PHE A 15 43.767 13.068 -5.935 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.139 11.949 -6.718 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.796 13.972 -6.420 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.540 11.737 -7.979 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.197 13.758 -7.680 1.00 0.00 C ATOM 220 CZ PHE A 15 42.568 12.642 -8.459 1.00 0.00 C ATOM 0 H PHE A 15 44.927 13.630 -2.163 1.00 0.00 H new ATOM 0 HA PHE A 15 42.490 13.753 -3.747 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.848 14.300 -4.545 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.218 12.591 -4.424 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.882 11.257 -6.351 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.512 14.828 -5.826 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.825 10.883 -8.576 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.454 14.450 -8.048 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.109 12.480 -9.423 1.00 0.00 H new ATOM 230 N ILE A 16 41.648 11.441 -3.212 1.00 0.00 N ATOM 231 CA ILE A 16 41.125 10.080 -3.011 1.00 0.00 C ATOM 232 C ILE A 16 42.048 9.285 -2.085 1.00 0.00 C ATOM 233 O ILE A 16 42.569 8.232 -2.451 1.00 0.00 O ATOM 234 CB ILE A 16 40.935 9.308 -4.343 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.215 9.373 -5.194 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.770 9.922 -5.131 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.080 8.473 -6.434 1.00 0.00 C ATOM 0 H ILE A 16 40.928 12.163 -3.257 1.00 0.00 H new ATOM 0 HA ILE A 16 40.142 10.189 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 16 40.718 8.265 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.403 10.402 -5.502 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.072 9.057 -4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.637 9.379 -6.067 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.856 9.856 -4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.988 10.968 -5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.993 8.530 -7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.915 7.443 -6.119 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.236 8.808 -7.037 1.00 0.00 H new ATOM 249 N HIS A 17 42.244 9.814 -0.875 1.00 0.00 N ATOM 250 CA HIS A 17 43.108 9.179 0.117 1.00 0.00 C ATOM 251 C HIS A 17 42.575 9.439 1.520 1.00 0.00 C ATOM 252 O HIS A 17 42.760 8.622 2.421 1.00 0.00 O ATOM 253 CB HIS A 17 44.531 9.728 0.000 1.00 0.00 C ATOM 254 CG HIS A 17 45.426 9.013 0.974 1.00 0.00 C ATOM 255 ND1 HIS A 17 45.535 9.082 2.340 1.00 0.00 N flip ATOM 256 CD2 HIS A 17 46.368 8.082 0.565 1.00 0.00 C flip ATOM 257 CE1 HIS A 17 46.528 8.208 2.776 1.00 0.00 C flip ATOM 258 NE2 HIS A 17 46.997 7.631 1.666 1.00 0.00 N flip ATOM 0 H HIS A 17 41.813 10.683 -0.560 1.00 0.00 H new ATOM 0 HA HIS A 17 43.120 8.105 -0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.901 9.594 -1.016 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.537 10.799 0.203 1.00 0.00 H new ATOM 0 HD2 HIS A 17 46.562 7.775 -0.452 1.00 0.00 H new ATOM 0 HE1 HIS A 17 46.850 8.034 3.792 1.00 0.00 H new ATOM 0 HE2 HIS A 17 47.741 6.934 1.654 1.00 0.00 H new ATOM 266 N GLY A 18 41.889 10.571 1.699 1.00 0.00 N ATOM 267 CA GLY A 18 41.319 10.893 2.992 1.00 0.00 C ATOM 268 C GLY A 18 40.494 9.740 3.487 1.00 0.00 C ATOM 269 O GLY A 18 40.661 9.266 4.610 1.00 0.00 O ATOM 0 H GLY A 18 41.721 11.265 0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.113 11.116 3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.701 11.787 2.914 1.00 0.00 H new ATOM 273 N MET A 19 39.621 9.298 2.596 1.00 0.00 N ATOM 274 CA MET A 19 38.719 8.179 2.844 1.00 0.00 C ATOM 275 C MET A 19 37.813 8.032 1.678 1.00 0.00 C ATOM 276 O MET A 19 36.719 7.487 1.790 1.00 0.00 O ATOM 277 CB MET A 19 37.904 8.398 4.142 1.00 0.00 C ATOM 278 CG MET A 19 36.912 7.232 4.385 1.00 0.00 C ATOM 279 SD MET A 19 36.752 6.916 6.166 1.00 0.00 S ATOM 280 CE MET A 19 35.724 5.432 6.041 1.00 0.00 C ATOM 0 H MET A 19 39.516 9.709 1.669 1.00 0.00 H new ATOM 0 HA MET A 19 39.303 7.268 2.976 1.00 0.00 H new ATOM 0 HB2 MET A 19 38.583 8.484 4.990 1.00 0.00 H new ATOM 0 HB3 MET A 19 37.356 9.338 4.076 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.938 7.478 3.962 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.263 6.333 3.878 1.00 0.00 H new ATOM 0 HE1 MET A 19 35.500 5.060 7.041 1.00 0.00 H new ATOM 0 HE2 MET A 19 34.794 5.676 5.527 1.00 0.00 H new ATOM 0 HE3 MET A 19 36.258 4.665 5.480 1.00 0.00 H new ATOM 290 N ILE A 20 38.218 8.633 0.562 1.00 0.00 N ATOM 291 CA ILE A 20 37.344 8.668 -0.586 1.00 0.00 C ATOM 292 C ILE A 20 36.138 9.487 -0.129 1.00 0.00 C ATOM 293 O ILE A 20 35.266 9.852 -0.915 1.00 0.00 O ATOM 294 CB ILE A 20 36.893 7.255 -1.049 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.097 6.285 -1.037 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.268 7.332 -2.457 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.313 6.890 -1.755 1.00 0.00 C ATOM 0 H ILE A 20 39.122 9.088 0.437 1.00 0.00 H new ATOM 0 HA ILE A 20 37.856 9.098 -1.447 1.00 0.00 H new ATOM 0 HB ILE A 20 36.138 6.878 -0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.363 6.046 -0.007 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.816 5.349 -1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 20 35.956 6.336 -2.771 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.402 7.994 -2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.004 7.720 -3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 20 40.141 6.182 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.054 7.105 -2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.608 7.813 -1.256 1.00 0.00 H new ATOM 309 N GLN A 21 36.131 9.767 1.201 1.00 0.00 N ATOM 310 CA GLN A 21 35.061 10.546 1.833 1.00 0.00 C ATOM 311 C GLN A 21 35.621 11.850 2.404 1.00 0.00 C ATOM 312 O GLN A 21 34.946 12.880 2.381 1.00 0.00 O ATOM 313 CB GLN A 21 34.405 9.718 2.954 1.00 0.00 C ATOM 314 CG GLN A 21 33.027 10.293 3.317 1.00 0.00 C ATOM 315 CD GLN A 21 33.195 11.665 3.972 1.00 0.00 C ATOM 316 OE1 GLN A 21 34.171 11.913 4.651 1.00 0.00 O ATOM 317 NE2 GLN A 21 32.276 12.576 3.794 1.00 0.00 N ATOM 0 H GLN A 21 36.859 9.460 1.846 1.00 0.00 H new ATOM 0 HA GLN A 21 34.310 10.789 1.081 1.00 0.00 H new ATOM 0 HB2 GLN A 21 34.299 8.682 2.633 1.00 0.00 H new ATOM 0 HB3 GLN A 21 35.047 9.715 3.835 1.00 0.00 H new ATOM 0 HG2 GLN A 21 32.412 10.380 2.422 1.00 0.00 H new ATOM 0 HG3 GLN A 21 32.508 9.617 3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.456 12.369 3.224 1.00 0.00 H new ATOM 0 HE22 GLN A 21 32.378 13.495 4.225 1.00 0.00 H new ATOM 326 N ASN A 22 36.868 11.815 2.900 1.00 0.00 N ATOM 327 CA ASN A 22 37.501 13.014 3.447 1.00 0.00 C ATOM 328 C ASN A 22 38.387 13.623 2.374 1.00 0.00 C ATOM 329 O ASN A 22 38.849 14.758 2.491 1.00 0.00 O ATOM 330 CB ASN A 22 38.339 12.650 4.681 1.00 0.00 C ATOM 331 CG ASN A 22 37.415 12.386 5.875 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.543 11.543 5.807 1.00 0.00 O ATOM 333 ND2 ASN A 22 37.573 13.077 6.970 1.00 0.00 N ATOM 0 H ASN A 22 37.448 10.977 2.931 1.00 0.00 H new ATOM 0 HA ASN A 22 36.739 13.732 3.750 1.00 0.00 H new ATOM 0 HB2 ASN A 22 38.943 11.767 4.474 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.029 13.460 4.915 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.964 12.910 7.771 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.306 13.784 7.025 1.00 0.00 H new