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= -0.426 X(o=-0.43,f=-0.77) USER MOD Single : A 17 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-2.7!) 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=-0.079) USER MOD Single : A 22 ASN : amide:sc= -1.94! C(o=-1.9!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.613 12.067 -2.486 1.00 0.00 N ATOM 120 CA GLY A 8 54.455 12.274 -1.082 1.00 0.00 C ATOM 121 C GLY A 8 53.088 11.848 -0.595 1.00 0.00 C ATOM 122 O GLY A 8 52.206 12.675 -0.364 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.221 11.715 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.609 13.328 -0.852 1.00 0.00 H new ATOM 126 N ALA A 9 52.921 10.538 -0.462 1.00 0.00 N ATOM 127 CA ALA A 9 51.662 9.968 -0.024 1.00 0.00 C ATOM 128 C ALA A 9 50.572 10.356 -1.005 1.00 0.00 C ATOM 129 O ALA A 9 49.725 11.184 -0.689 1.00 0.00 O ATOM 130 CB ALA A 9 51.316 10.459 1.375 1.00 0.00 C ATOM 0 H ALA A 9 53.649 9.850 -0.654 1.00 0.00 H new ATOM 0 HA ALA A 9 51.749 8.882 0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.368 10.022 1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.101 10.161 2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.230 11.546 1.368 1.00 0.00 H new ATOM 136 N ILE A 10 50.629 9.767 -2.205 1.00 0.00 N ATOM 137 CA ILE A 10 49.662 10.062 -3.269 1.00 0.00 C ATOM 138 C ILE A 10 49.857 11.508 -3.745 1.00 0.00 C ATOM 139 O ILE A 10 50.362 11.748 -4.842 1.00 0.00 O ATOM 140 CB ILE A 10 48.176 9.808 -2.797 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.804 8.315 -3.039 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.191 10.725 -3.556 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.711 7.856 -2.059 1.00 0.00 C ATOM 0 H ILE A 10 51.338 9.081 -2.464 1.00 0.00 H new ATOM 0 HA ILE A 10 49.843 9.384 -4.103 1.00 0.00 H new ATOM 0 HB ILE A 10 48.104 10.038 -1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.457 8.184 -4.064 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.690 7.691 -2.920 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.175 10.531 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.445 11.768 -3.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.257 10.524 -4.625 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.469 6.810 -2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.070 7.966 -1.036 1.00 0.00 H new ATOM 0 HD13 ILE A 10 45.818 8.466 -2.198 1.00 0.00 H new ATOM 155 N HIS A 11 49.459 12.455 -2.912 1.00 0.00 N ATOM 156 CA HIS A 11 49.587 13.872 -3.232 1.00 0.00 C ATOM 157 C HIS A 11 49.601 14.656 -1.935 1.00 0.00 C ATOM 158 O HIS A 11 49.562 15.886 -1.922 1.00 0.00 O ATOM 159 CB HIS A 11 48.412 14.326 -4.100 1.00 0.00 C ATOM 160 CG HIS A 11 48.649 15.734 -4.573 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.913 16.201 -4.898 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.795 16.789 -4.781 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.785 17.485 -5.281 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.515 17.892 -5.227 1.00 0.00 N ATOM 0 H HIS A 11 49.041 12.268 -2.001 1.00 0.00 H new ATOM 0 HA HIS A 11 50.510 14.044 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.299 13.659 -4.954 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.484 14.274 -3.530 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.727 16.766 -4.622 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.609 18.109 -5.594 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.150 18.815 -5.463 1.00 0.00 H new ATOM 172 N GLY A 12 49.649 13.904 -0.838 1.00 0.00 N ATOM 173 CA GLY A 12 49.660 14.477 0.504 1.00 0.00 C ATOM 174 C GLY A 12 48.340 14.244 1.209 1.00 0.00 C ATOM 175 O GLY A 12 47.927 15.036 2.056 1.00 0.00 O ATOM 0 H GLY A 12 49.681 12.885 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.469 14.034 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.860 15.547 0.444 1.00 0.00 H new ATOM 179 N GLY A 13 47.670 13.152 0.849 1.00 0.00 N ATOM 180 CA GLY A 13 46.391 12.824 1.447 1.00 0.00 C ATOM 181 C GLY A 13 45.343 13.867 1.126 1.00 0.00 C ATOM 182 O GLY A 13 44.298 13.933 1.772 1.00 0.00 O ATOM 0 H GLY A 13 47.995 12.486 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.059 11.850 1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.504 12.742 2.528 1.00 0.00 H new ATOM 186 N ARG A 14 45.626 14.686 0.115 1.00 0.00 N ATOM 187 CA ARG A 14 44.695 15.734 -0.297 1.00 0.00 C ATOM 188 C ARG A 14 43.635 15.156 -1.229 1.00 0.00 C ATOM 189 O ARG A 14 42.571 15.747 -1.414 1.00 0.00 O ATOM 190 CB ARG A 14 45.457 16.869 -1.005 1.00 0.00 C ATOM 191 CG ARG A 14 46.220 17.735 0.027 1.00 0.00 C ATOM 192 CD ARG A 14 45.309 18.846 0.581 1.00 0.00 C ATOM 193 NE ARG A 14 45.209 19.947 -0.418 1.00 0.00 N ATOM 194 CZ ARG A 14 44.420 20.963 -0.192 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.990 21.197 1.017 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.064 21.744 -1.174 1.00 0.00 N ATOM 0 H ARG A 14 46.487 14.645 -0.431 1.00 0.00 H new ATOM 0 HA ARG A 14 44.204 16.137 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.158 16.450 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.758 17.491 -1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 14 46.576 17.108 0.844 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.099 18.178 -0.441 1.00 0.00 H new ATOM 0 HD2 ARG A 14 44.319 18.445 0.798 1.00 0.00 H new ATOM 0 HD3 ARG A 14 45.711 19.227 1.520 1.00 0.00 H new ATOM 0 HE ARG A 14 45.756 19.907 -1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.270 20.587 1.785 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.374 21.990 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.402 21.561 -2.119 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.448 22.537 -0.997 1.00 0.00 H new ATOM 210 N PHE A 15 43.929 13.994 -1.807 1.00 0.00 N ATOM 211 CA PHE A 15 42.984 13.342 -2.710 1.00 0.00 C ATOM 212 C PHE A 15 41.597 13.304 -2.080 1.00 0.00 C ATOM 213 O PHE A 15 40.586 13.470 -2.764 1.00 0.00 O ATOM 214 CB PHE A 15 43.451 11.920 -3.019 1.00 0.00 C ATOM 215 CG PHE A 15 42.534 11.298 -4.045 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.793 11.474 -5.422 1.00 0.00 C ATOM 217 CD2 PHE A 15 41.417 10.541 -3.628 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.935 10.894 -6.381 1.00 0.00 C ATOM 219 CE2 PHE A 15 40.560 9.960 -4.588 1.00 0.00 C ATOM 220 CZ PHE A 15 40.818 10.137 -5.964 1.00 0.00 C ATOM 0 H PHE A 15 44.804 13.489 -1.669 1.00 0.00 H new ATOM 0 HA PHE A 15 42.937 13.912 -3.638 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.475 11.936 -3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 15 43.454 11.321 -2.108 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.647 12.052 -5.741 1.00 0.00 H new ATOM 0 HD2 PHE A 15 41.218 10.407 -2.575 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.133 11.029 -7.434 1.00 0.00 H new ATOM 0 HE2 PHE A 15 39.707 9.380 -4.269 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.161 9.694 -6.698 1.00 0.00 H new ATOM 230 N ILE A 16 41.559 13.101 -0.763 1.00 0.00 N ATOM 231 CA ILE A 16 40.295 13.060 -0.031 1.00 0.00 C ATOM 232 C ILE A 16 39.879 14.480 0.349 1.00 0.00 C ATOM 233 O ILE A 16 39.039 15.080 -0.320 1.00 0.00 O ATOM 234 CB ILE A 16 40.412 12.207 1.255 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.001 10.808 0.933 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.031 12.073 1.910 1.00 0.00 C ATOM 237 CD1 ILE A 16 39.938 9.857 0.351 1.00 0.00 C ATOM 0 H ILE A 16 42.387 12.963 -0.183 1.00 0.00 H new ATOM 0 HA ILE A 16 39.546 12.605 -0.679 1.00 0.00 H new ATOM 0 HB ILE A 16 41.089 12.704 1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.821 10.914 0.223 1.00 0.00 H new ATOM 0 HG13 ILE A 16 41.420 10.373 1.840 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.115 11.472 2.816 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.652 13.063 2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.344 11.589 1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 16 40.392 8.889 0.140 1.00 0.00 H new ATOM 0 HD12 ILE A 16 39.130 9.729 1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.538 10.279 -0.571 1.00 0.00 H new ATOM 249 N HIS A 17 40.481 15.023 1.411 1.00 0.00 N ATOM 250 CA HIS A 17 40.160 16.384 1.845 1.00 0.00 C ATOM 251 C HIS A 17 41.085 16.822 2.977 1.00 0.00 C ATOM 252 O HIS A 17 40.627 17.296 4.015 1.00 0.00 O ATOM 253 CB HIS A 17 38.707 16.465 2.323 1.00 0.00 C ATOM 254 CG HIS A 17 38.384 17.887 2.694 1.00 0.00 C ATOM 255 ND1 HIS A 17 39.221 18.942 2.368 1.00 0.00 N ATOM 256 CD2 HIS A 17 37.319 18.442 3.359 1.00 0.00 C ATOM 257 CE1 HIS A 17 38.651 20.069 2.833 1.00 0.00 C ATOM 258 NE2 HIS A 17 37.490 19.821 3.447 1.00 0.00 N ATOM 0 H HIS A 17 41.183 14.549 1.979 1.00 0.00 H new ATOM 0 HA HIS A 17 40.299 17.048 0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.034 16.120 1.538 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.557 15.810 3.181 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.477 17.893 3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 17 39.080 21.054 2.723 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.864 20.496 3.886 1.00 0.00 H new ATOM 266 N GLY A 18 42.393 16.648 2.771 1.00 0.00 N ATOM 267 CA GLY A 18 43.394 17.007 3.773 1.00 0.00 C ATOM 268 C GLY A 18 44.119 15.769 4.254 1.00 0.00 C ATOM 269 O GLY A 18 45.331 15.786 4.463 1.00 0.00 O ATOM 0 H GLY A 18 42.783 16.258 1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 18 44.107 17.713 3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.914 17.506 4.615 1.00 0.00 H new ATOM 273 N MET A 19 43.339 14.695 4.380 1.00 0.00 N ATOM 274 CA MET A 19 43.803 13.364 4.790 1.00 0.00 C ATOM 275 C MET A 19 42.741 12.698 5.645 1.00 0.00 C ATOM 276 O MET A 19 42.700 12.853 6.864 1.00 0.00 O ATOM 277 CB MET A 19 45.212 13.371 5.448 1.00 0.00 C ATOM 278 CG MET A 19 45.536 12.010 6.081 1.00 0.00 C ATOM 279 SD MET A 19 45.505 10.732 4.798 1.00 0.00 S ATOM 280 CE MET A 19 46.388 9.454 5.728 1.00 0.00 C ATOM 0 H MET A 19 42.336 14.725 4.195 1.00 0.00 H new ATOM 0 HA MET A 19 43.943 12.764 3.891 1.00 0.00 H new ATOM 0 HB2 MET A 19 45.965 13.615 4.699 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.257 14.149 6.210 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.516 12.041 6.556 1.00 0.00 H new ATOM 0 HG3 MET A 19 44.811 11.777 6.861 1.00 0.00 H new ATOM 0 HE1 MET A 19 46.484 8.558 5.114 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.380 9.819 5.996 1.00 0.00 H new ATOM 0 HE3 MET A 19 45.832 9.215 6.635 1.00 0.00 H new ATOM 290 N ILE A 20 41.826 11.998 4.957 1.00 0.00 N ATOM 291 CA ILE A 20 40.698 11.369 5.627 1.00 0.00 C ATOM 292 C ILE A 20 39.925 12.508 6.259 1.00 0.00 C ATOM 293 O ILE A 20 39.214 12.349 7.249 1.00 0.00 O ATOM 294 CB ILE A 20 41.141 10.355 6.718 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.304 9.505 6.183 1.00 0.00 C ATOM 296 CG2 ILE A 20 39.965 9.432 7.085 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.680 8.425 7.206 1.00 0.00 C ATOM 0 H ILE A 20 41.852 11.859 3.947 1.00 0.00 H new ATOM 0 HA ILE A 20 40.104 10.795 4.916 1.00 0.00 H new ATOM 0 HB ILE A 20 41.460 10.902 7.605 1.00 0.00 H new ATOM 0 HG12 ILE A 20 42.021 9.040 5.239 1.00 0.00 H new ATOM 0 HG13 ILE A 20 43.166 10.140 5.980 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.283 8.724 7.850 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.138 10.031 7.466 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.640 8.887 6.199 1.00 0.00 H new ATOM 0 HD11 ILE A 20 43.505 7.828 6.818 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.983 8.898 8.140 1.00 0.00 H new ATOM 0 HD13 ILE A 20 41.820 7.781 7.388 1.00 0.00 H new ATOM 309 N GLN A 21 40.167 13.687 5.680 1.00 0.00 N ATOM 310 CA GLN A 21 39.601 14.941 6.166 1.00 0.00 C ATOM 311 C GLN A 21 40.575 15.448 7.206 1.00 0.00 C ATOM 312 O GLN A 21 40.204 16.059 8.209 1.00 0.00 O ATOM 313 CB GLN A 21 38.192 14.747 6.775 1.00 0.00 C ATOM 314 CG GLN A 21 37.420 16.073 6.741 1.00 0.00 C ATOM 315 CD GLN A 21 36.137 15.941 7.563 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.183 15.633 8.739 1.00 0.00 O ATOM 317 NE2 GLN A 21 34.984 16.161 6.992 1.00 0.00 N ATOM 0 H GLN A 21 40.763 13.795 4.859 1.00 0.00 H new ATOM 0 HA GLN A 21 39.469 15.650 5.349 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.647 13.985 6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.276 14.392 7.802 1.00 0.00 H new ATOM 0 HG2 GLN A 21 38.039 16.876 7.141 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.179 16.339 5.712 1.00 0.00 H new ATOM 0 HE21 GLN A 21 34.944 16.419 6.006 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.123 16.075 7.532 1.00 0.00 H new ATOM 326 N ASN A 22 41.842 15.121 6.952 1.00 0.00 N ATOM 327 CA ASN A 22 42.931 15.458 7.846 1.00 0.00 C ATOM 328 C ASN A 22 42.537 15.143 9.270 1.00 0.00 C ATOM 329 O ASN A 22 42.464 16.011 10.140 1.00 0.00 O ATOM 330 CB ASN A 22 43.357 16.904 7.640 1.00 0.00 C ATOM 331 CG ASN A 22 44.338 17.329 8.738 1.00 0.00 C ATOM 332 OD1 ASN A 22 44.816 16.506 9.494 1.00 0.00 O ATOM 333 ND2 ASN A 22 44.657 18.589 8.859 1.00 0.00 N ATOM 0 H ASN A 22 42.135 14.614 6.117 1.00 0.00 H new ATOM 0 HA ASN A 22 43.806 14.849 7.619 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.824 17.017 6.662 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.482 17.554 7.653 1.00 0.00 H new ATOM 0 HD21 ASN A 22 45.307 18.883 9.588 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.256 19.280 8.225 1.00 0.00 H new