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= -0.449 X(o=-0.45,f=-0.4) USER MOD Single : A 17 HIS : no HD1:sc= -5.09! C(o=-5.1!,f=-5.6!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.927! C(o=-0.93!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.609 12.428 -2.473 1.00 0.00 N ATOM 120 CA GLY A 8 54.232 12.856 -1.170 1.00 0.00 C ATOM 121 C GLY A 8 52.795 12.517 -0.845 1.00 0.00 C ATOM 122 O GLY A 8 51.871 13.221 -1.245 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.888 12.391 -0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.376 13.933 -1.089 1.00 0.00 H new ATOM 126 N ALA A 9 52.626 11.410 -0.120 1.00 0.00 N ATOM 127 CA ALA A 9 51.313 10.915 0.285 1.00 0.00 C ATOM 128 C ALA A 9 50.266 11.197 -0.781 1.00 0.00 C ATOM 129 O ALA A 9 49.264 11.850 -0.506 1.00 0.00 O ATOM 130 CB ALA A 9 50.901 11.560 1.600 1.00 0.00 C ATOM 0 H ALA A 9 53.401 10.830 0.203 1.00 0.00 H new ATOM 0 HA ALA A 9 51.382 9.835 0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.921 11.187 1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.632 11.314 2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.855 12.642 1.476 1.00 0.00 H new ATOM 136 N ILE A 10 50.530 10.714 -2.000 1.00 0.00 N ATOM 137 CA ILE A 10 49.628 10.924 -3.140 1.00 0.00 C ATOM 138 C ILE A 10 49.002 12.323 -3.085 1.00 0.00 C ATOM 139 O ILE A 10 49.626 13.304 -3.486 1.00 0.00 O ATOM 140 CB ILE A 10 48.504 9.836 -3.203 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.114 9.402 -1.778 1.00 0.00 C ATOM 142 CG2 ILE A 10 48.995 8.602 -3.981 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.980 8.360 -1.824 1.00 0.00 C ATOM 0 H ILE A 10 51.365 10.172 -2.224 1.00 0.00 H new ATOM 0 HA ILE A 10 50.229 10.837 -4.045 1.00 0.00 H new ATOM 0 HB ILE A 10 47.640 10.265 -3.711 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.982 8.982 -1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.795 10.270 -1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.202 7.855 -4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.263 8.895 -4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.868 8.181 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.716 8.064 -0.809 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.108 8.793 -2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.312 7.485 -2.382 1.00 0.00 H new ATOM 155 N HIS A 11 47.772 12.407 -2.591 1.00 0.00 N ATOM 156 CA HIS A 11 47.082 13.687 -2.494 1.00 0.00 C ATOM 157 C HIS A 11 47.996 14.773 -1.926 1.00 0.00 C ATOM 158 O HIS A 11 47.694 15.961 -2.041 1.00 0.00 O ATOM 159 CB HIS A 11 45.844 13.548 -1.609 1.00 0.00 C ATOM 160 CG HIS A 11 46.228 12.906 -0.305 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.837 11.617 0.029 1.00 0.00 N ATOM 162 CD2 HIS A 11 46.966 13.361 0.760 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.338 11.345 1.248 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.035 12.374 1.738 1.00 0.00 N ATOM 0 H HIS A 11 47.235 11.608 -2.253 1.00 0.00 H new ATOM 0 HA HIS A 11 46.785 13.982 -3.500 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.402 14.528 -1.428 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.089 12.946 -2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.423 14.337 0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.194 10.409 1.767 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.515 12.425 2.637 1.00 0.00 H new ATOM 172 N GLY A 12 49.119 14.373 -1.324 1.00 0.00 N ATOM 173 CA GLY A 12 50.044 15.346 -0.771 1.00 0.00 C ATOM 174 C GLY A 12 50.883 15.969 -1.865 1.00 0.00 C ATOM 175 O GLY A 12 51.866 16.662 -1.600 1.00 0.00 O ATOM 0 H GLY A 12 49.400 13.399 -1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.490 16.123 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.692 14.864 -0.039 1.00 0.00 H new ATOM 179 N GLY A 13 50.480 15.714 -3.106 1.00 0.00 N ATOM 180 CA GLY A 13 51.185 16.243 -4.256 1.00 0.00 C ATOM 181 C GLY A 13 50.382 16.078 -5.531 1.00 0.00 C ATOM 182 O GLY A 13 50.773 16.577 -6.587 1.00 0.00 O ATOM 0 H GLY A 13 49.667 15.143 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 13 51.401 17.299 -4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 13 52.143 15.734 -4.361 1.00 0.00 H new ATOM 186 N ARG A 14 49.247 15.376 -5.433 1.00 0.00 N ATOM 187 CA ARG A 14 48.374 15.149 -6.593 1.00 0.00 C ATOM 188 C ARG A 14 47.075 15.930 -6.452 1.00 0.00 C ATOM 189 O ARG A 14 46.597 16.506 -7.423 1.00 0.00 O ATOM 190 CB ARG A 14 48.095 13.651 -6.753 1.00 0.00 C ATOM 191 CG ARG A 14 49.423 12.876 -6.797 1.00 0.00 C ATOM 192 CD ARG A 14 50.349 13.452 -7.885 1.00 0.00 C ATOM 193 NE ARG A 14 51.350 12.418 -8.280 1.00 0.00 N ATOM 194 CZ ARG A 14 51.019 11.468 -9.114 1.00 0.00 C ATOM 195 NH1 ARG A 14 50.468 10.372 -8.668 1.00 0.00 N ATOM 196 NH2 ARG A 14 51.237 11.616 -10.391 1.00 0.00 N ATOM 0 H ARG A 14 48.911 14.956 -4.566 1.00 0.00 H new ATOM 0 HA ARG A 14 48.882 15.506 -7.489 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.483 13.295 -5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.529 13.473 -7.667 1.00 0.00 H new ATOM 0 HG2 ARG A 14 49.915 12.931 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 14 49.229 11.822 -6.997 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.764 13.758 -8.752 1.00 0.00 H new ATOM 0 HD3 ARG A 14 50.856 14.342 -7.513 1.00 0.00 H new ATOM 0 HE ARG A 14 52.295 12.453 -7.898 1.00 0.00 H new ATOM 0 HH11 ARG A 14 50.296 10.258 -7.669 1.00 0.00 H new ATOM 0 HH12 ARG A 14 50.209 9.630 -9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 14 51.666 12.473 -10.739 1.00 0.00 H new ATOM 0 HH22 ARG A 14 50.979 10.874 -11.042 1.00 0.00 H new ATOM 210 N PHE A 15 46.515 15.994 -5.249 1.00 0.00 N ATOM 211 CA PHE A 15 45.298 16.776 -5.073 1.00 0.00 C ATOM 212 C PHE A 15 45.618 18.218 -5.445 1.00 0.00 C ATOM 213 O PHE A 15 46.048 19.003 -4.601 1.00 0.00 O ATOM 214 CB PHE A 15 44.808 16.700 -3.627 1.00 0.00 C ATOM 215 CG PHE A 15 43.490 17.431 -3.505 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.290 16.781 -3.867 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.457 18.762 -3.034 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.058 17.461 -3.756 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.224 19.442 -2.923 1.00 0.00 C ATOM 220 CZ PHE A 15 41.025 18.791 -3.284 1.00 0.00 C ATOM 0 H PHE A 15 46.868 15.533 -4.410 1.00 0.00 H new ATOM 0 HA PHE A 15 44.505 16.382 -5.709 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.689 15.659 -3.326 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.546 17.143 -2.958 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.315 15.764 -4.229 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.375 19.260 -2.759 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.140 16.963 -4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.199 20.460 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.082 19.310 -3.199 1.00 0.00 H new ATOM 230 N ILE A 16 45.464 18.538 -6.735 1.00 0.00 N ATOM 231 CA ILE A 16 45.791 19.868 -7.255 1.00 0.00 C ATOM 232 C ILE A 16 47.085 20.379 -6.608 1.00 0.00 C ATOM 233 O ILE A 16 47.064 21.212 -5.704 1.00 0.00 O ATOM 234 CB ILE A 16 44.624 20.890 -7.068 1.00 0.00 C ATOM 235 CG1 ILE A 16 45.110 22.329 -7.406 1.00 0.00 C ATOM 236 CG2 ILE A 16 44.072 20.842 -5.631 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.944 23.185 -7.924 1.00 0.00 C ATOM 0 H ILE A 16 45.113 17.890 -7.440 1.00 0.00 H new ATOM 0 HA ILE A 16 45.943 19.773 -8.330 1.00 0.00 H new ATOM 0 HB ILE A 16 43.821 20.615 -7.751 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.541 22.791 -6.518 1.00 0.00 H new ATOM 0 HG13 ILE A 16 45.898 22.285 -8.157 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.261 21.563 -5.528 1.00 0.00 H new ATOM 0 HG22 ILE A 16 43.697 19.841 -5.419 1.00 0.00 H new ATOM 0 HG23 ILE A 16 44.867 21.088 -4.927 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.303 24.188 -8.155 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.531 22.731 -8.825 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.169 23.244 -7.160 1.00 0.00 H new ATOM 249 N HIS A 17 48.220 19.852 -7.080 1.00 0.00 N ATOM 250 CA HIS A 17 49.519 20.244 -6.537 1.00 0.00 C ATOM 251 C HIS A 17 50.621 19.880 -7.526 1.00 0.00 C ATOM 252 O HIS A 17 51.408 20.738 -7.925 1.00 0.00 O ATOM 253 CB HIS A 17 49.763 19.547 -5.188 1.00 0.00 C ATOM 254 CG HIS A 17 48.959 20.221 -4.106 1.00 0.00 C ATOM 255 ND1 HIS A 17 48.162 19.508 -3.225 1.00 0.00 N ATOM 256 CD2 HIS A 17 48.827 21.541 -3.748 1.00 0.00 C ATOM 257 CE1 HIS A 17 47.589 20.393 -2.389 1.00 0.00 C ATOM 258 NE2 HIS A 17 47.962 21.646 -2.663 1.00 0.00 N ATOM 0 H HIS A 17 48.263 19.161 -7.829 1.00 0.00 H new ATOM 0 HA HIS A 17 49.527 21.322 -6.376 1.00 0.00 H new ATOM 0 HB2 HIS A 17 49.485 18.495 -5.257 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.824 19.581 -4.939 1.00 0.00 H new ATOM 0 HD2 HIS A 17 49.319 22.370 -4.234 1.00 0.00 H new ATOM 0 HE1 HIS A 17 46.910 20.123 -1.593 1.00 0.00 H new ATOM 0 HE2 HIS A 17 47.674 22.497 -2.180 1.00 0.00 H new ATOM 266 N GLY A 18 50.655 18.615 -7.958 1.00 0.00 N ATOM 267 CA GLY A 18 51.647 18.203 -8.937 1.00 0.00 C ATOM 268 C GLY A 18 51.540 19.117 -10.129 1.00 0.00 C ATOM 269 O GLY A 18 52.489 19.803 -10.498 1.00 0.00 O ATOM 0 H GLY A 18 50.020 17.879 -7.650 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.648 18.253 -8.508 1.00 0.00 H new ATOM 0 HA3 GLY A 18 51.480 17.168 -9.235 1.00 0.00 H new ATOM 273 N MET A 19 50.323 19.167 -10.656 1.00 0.00 N ATOM 274 CA MET A 19 49.958 20.052 -11.757 1.00 0.00 C ATOM 275 C MET A 19 48.553 19.721 -12.217 1.00 0.00 C ATOM 276 O MET A 19 48.351 18.960 -13.164 1.00 0.00 O ATOM 277 CB MET A 19 50.978 20.046 -12.945 1.00 0.00 C ATOM 278 CG MET A 19 51.483 21.472 -13.248 1.00 0.00 C ATOM 279 SD MET A 19 52.321 22.163 -11.800 1.00 0.00 S ATOM 280 CE MET A 19 52.617 23.816 -12.478 1.00 0.00 C ATOM 0 H MET A 19 49.551 18.587 -10.327 1.00 0.00 H new ATOM 0 HA MET A 19 49.990 21.073 -11.378 1.00 0.00 H new ATOM 0 HB2 MET A 19 51.823 19.402 -12.701 1.00 0.00 H new ATOM 0 HB3 MET A 19 50.505 19.628 -13.833 1.00 0.00 H new ATOM 0 HG2 MET A 19 52.167 21.450 -14.096 1.00 0.00 H new ATOM 0 HG3 MET A 19 50.645 22.109 -13.530 1.00 0.00 H new ATOM 0 HE1 MET A 19 53.135 24.426 -11.737 1.00 0.00 H new ATOM 0 HE2 MET A 19 53.230 23.737 -13.376 1.00 0.00 H new ATOM 0 HE3 MET A 19 51.664 24.282 -12.730 1.00 0.00 H new ATOM 290 N ILE A 20 47.574 20.254 -11.484 1.00 0.00 N ATOM 291 CA ILE A 20 46.186 19.953 -11.782 1.00 0.00 C ATOM 292 C ILE A 20 46.048 18.463 -11.575 1.00 0.00 C ATOM 293 O ILE A 20 45.145 17.807 -12.090 1.00 0.00 O ATOM 294 CB ILE A 20 45.795 20.343 -13.233 1.00 0.00 C ATOM 295 CG1 ILE A 20 46.393 21.722 -13.570 1.00 0.00 C ATOM 296 CG2 ILE A 20 44.262 20.408 -13.364 1.00 0.00 C ATOM 297 CD1 ILE A 20 45.895 22.193 -14.943 1.00 0.00 C ATOM 0 H ILE A 20 47.719 20.884 -10.695 1.00 0.00 H new ATOM 0 HA ILE A 20 45.519 20.527 -11.138 1.00 0.00 H new ATOM 0 HB ILE A 20 46.183 19.593 -13.922 1.00 0.00 H new ATOM 0 HG12 ILE A 20 46.112 22.446 -12.805 1.00 0.00 H new ATOM 0 HG13 ILE A 20 47.481 21.665 -13.570 1.00 0.00 H new ATOM 0 HG21 ILE A 20 43.995 20.682 -14.385 1.00 0.00 H new ATOM 0 HG22 ILE A 20 43.835 19.434 -13.127 1.00 0.00 H new ATOM 0 HG23 ILE A 20 43.869 21.154 -12.673 1.00 0.00 H new ATOM 0 HD11 ILE A 20 46.324 23.169 -15.171 1.00 0.00 H new ATOM 0 HD12 ILE A 20 46.199 21.476 -15.706 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.808 22.269 -14.929 1.00 0.00 H new ATOM 309 N GLN A 21 47.045 17.961 -10.836 1.00 0.00 N ATOM 310 CA GLN A 21 47.195 16.539 -10.529 1.00 0.00 C ATOM 311 C GLN A 21 48.201 15.994 -11.513 1.00 0.00 C ATOM 312 O GLN A 21 48.151 14.833 -11.919 1.00 0.00 O ATOM 313 CB GLN A 21 45.858 15.767 -10.625 1.00 0.00 C ATOM 314 CG GLN A 21 45.943 14.458 -9.826 1.00 0.00 C ATOM 315 CD GLN A 21 44.805 13.519 -10.241 1.00 0.00 C ATOM 316 OE1 GLN A 21 44.989 12.320 -10.321 1.00 0.00 O ATOM 317 NE2 GLN A 21 43.630 14.018 -10.508 1.00 0.00 N ATOM 0 H GLN A 21 47.779 18.542 -10.430 1.00 0.00 H new ATOM 0 HA GLN A 21 47.530 16.414 -9.499 1.00 0.00 H new ATOM 0 HB2 GLN A 21 45.045 16.384 -10.241 1.00 0.00 H new ATOM 0 HB3 GLN A 21 45.629 15.551 -11.668 1.00 0.00 H new ATOM 0 HG2 GLN A 21 46.905 13.977 -10.001 1.00 0.00 H new ATOM 0 HG3 GLN A 21 45.881 14.669 -8.758 1.00 0.00 H new ATOM 0 HE21 GLN A 21 43.476 15.024 -10.441 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.865 13.402 -10.784 1.00 0.00 H new ATOM 326 N ASN A 22 49.108 16.885 -11.910 1.00 0.00 N ATOM 327 CA ASN A 22 50.136 16.556 -12.873 1.00 0.00 C ATOM 328 C ASN A 22 49.508 15.851 -14.062 1.00 0.00 C ATOM 329 O ASN A 22 50.023 14.857 -14.573 1.00 0.00 O ATOM 330 CB ASN A 22 51.218 15.727 -12.203 1.00 0.00 C ATOM 331 CG ASN A 22 52.260 15.294 -13.236 1.00 0.00 C ATOM 332 OD1 ASN A 22 52.647 16.070 -14.087 1.00 0.00 O ATOM 333 ND2 ASN A 22 52.735 14.079 -13.198 1.00 0.00 N ATOM 0 H ASN A 22 49.144 17.846 -11.571 1.00 0.00 H new ATOM 0 HA ASN A 22 50.613 17.462 -13.248 1.00 0.00 H new ATOM 0 HB2 ASN A 22 51.696 16.307 -11.414 1.00 0.00 H new ATOM 0 HB3 ASN A 22 50.776 14.850 -11.731 1.00 0.00 H new ATOM 0 HD21 ASN A 22 53.430 13.782 -13.882 1.00 0.00 H new ATOM 0 HD22 ASN A 22 52.411 13.427 -12.484 1.00 0.00 H new