USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 12 ASN : amide:sc= 0.329 K(o=0.24,f=-7.5!) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= -0.0869 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0625) USER MOD Single : A 19 GLN : amide:sc= -0.641 X(o=-0.64,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -6.649 -12.667 -8.449 1.00 0.00 N ATOM 110 CA ILE A 8 -6.603 -13.958 -7.727 1.00 0.00 C ATOM 111 C ILE A 8 -6.374 -15.043 -8.755 1.00 0.00 C ATOM 112 O ILE A 8 -6.755 -14.928 -9.905 1.00 0.00 O ATOM 113 CB ILE A 8 -7.950 -14.214 -7.011 1.00 0.00 C ATOM 114 CG1 ILE A 8 -7.908 -13.400 -5.713 1.00 0.00 C ATOM 115 CG2 ILE A 8 -8.273 -15.671 -6.762 1.00 0.00 C ATOM 116 CD1 ILE A 8 -7.478 -14.220 -4.519 1.00 0.00 C ATOM 0 HA ILE A 8 -5.809 -13.947 -6.981 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.764 -13.897 -7.663 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.223 -12.562 -5.838 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.895 -12.979 -5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.235 -15.749 -6.256 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.319 -16.201 -7.713 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.498 -16.114 -6.137 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.467 -13.590 -3.630 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.177 -15.043 -4.372 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.479 -14.619 -4.693 1.00 0.00 H new ATOM 128 N ILE A 9 -5.739 -16.080 -8.308 1.00 0.00 N ATOM 129 CA ILE A 9 -5.495 -17.200 -9.205 1.00 0.00 C ATOM 130 C ILE A 9 -6.495 -18.150 -8.610 1.00 0.00 C ATOM 131 O ILE A 9 -6.681 -18.303 -7.414 1.00 0.00 O ATOM 132 CB ILE A 9 -4.066 -17.622 -9.041 1.00 0.00 C ATOM 133 CG1 ILE A 9 -3.294 -16.979 -10.190 1.00 0.00 C ATOM 134 CG2 ILE A 9 -3.853 -19.113 -8.931 1.00 0.00 C ATOM 135 CD1 ILE A 9 -3.396 -17.797 -11.461 1.00 0.00 C ATOM 0 H ILE A 9 -5.383 -16.189 -7.358 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.610 -17.062 -10.280 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.692 -17.275 -8.078 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.680 -15.976 -10.371 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.246 -16.872 -9.909 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.789 -19.321 -8.815 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.394 -19.495 -8.065 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.222 -19.601 -9.833 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.834 -17.307 -12.255 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.986 -18.792 -11.287 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.442 -17.882 -11.756 1.00 0.00 H new ATOM 147 N TYR A 10 -7.094 -18.765 -9.556 1.00 0.00 N ATOM 148 CA TYR A 10 -8.140 -19.748 -9.301 1.00 0.00 C ATOM 149 C TYR A 10 -7.661 -21.026 -9.930 1.00 0.00 C ATOM 150 O TYR A 10 -7.852 -21.250 -11.112 1.00 0.00 O ATOM 151 CB TYR A 10 -9.421 -19.235 -9.947 1.00 0.00 C ATOM 152 CG TYR A 10 -10.534 -19.882 -9.155 1.00 0.00 C ATOM 153 CD1 TYR A 10 -10.804 -19.410 -7.885 1.00 0.00 C ATOM 154 CD2 TYR A 10 -11.251 -20.938 -9.670 1.00 0.00 C ATOM 155 CE1 TYR A 10 -11.784 -19.989 -7.131 1.00 0.00 C ATOM 156 CE2 TYR A 10 -12.234 -21.514 -8.909 1.00 0.00 C ATOM 157 CZ TYR A 10 -12.493 -21.038 -7.647 1.00 0.00 C ATOM 158 OH TYR A 10 -13.481 -21.632 -6.893 1.00 0.00 O ATOM 0 H TYR A 10 -6.890 -18.618 -10.545 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.343 -19.915 -8.243 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.481 -18.148 -9.899 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.472 -19.511 -11.000 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.238 -18.580 -7.487 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.041 -21.308 -10.663 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.997 -19.622 -6.138 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.805 -22.342 -9.301 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.889 -22.361 -7.405 1.00 0.00 H new ATOM 168 N CYS A 11 -7.032 -21.847 -9.143 1.00 0.00 N ATOM 169 CA CYS A 11 -6.543 -23.113 -9.700 1.00 0.00 C ATOM 170 C CYS A 11 -7.427 -24.254 -9.267 1.00 0.00 C ATOM 171 O CYS A 11 -7.752 -24.421 -8.107 1.00 0.00 O ATOM 172 CB CYS A 11 -5.162 -23.348 -9.224 1.00 0.00 C ATOM 173 SG CYS A 11 -3.901 -22.134 -9.671 1.00 0.00 S ATOM 0 H CYS A 11 -6.841 -21.692 -8.153 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.558 -23.055 -10.788 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.190 -23.418 -8.137 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.839 -24.320 -9.598 1.00 0.00 H new ATOM 178 N ASN A 12 -7.769 -25.021 -10.251 1.00 0.00 N ATOM 179 CA ASN A 12 -8.631 -26.204 -10.072 1.00 0.00 C ATOM 180 C ASN A 12 -7.595 -27.293 -9.940 1.00 0.00 C ATOM 181 O ASN A 12 -7.161 -27.868 -10.921 1.00 0.00 O ATOM 182 CB ASN A 12 -9.466 -26.410 -11.296 1.00 0.00 C ATOM 183 CG ASN A 12 -10.390 -27.590 -11.098 1.00 0.00 C ATOM 184 OD1 ASN A 12 -10.000 -28.639 -10.627 1.00 0.00 O ATOM 185 ND2 ASN A 12 -11.632 -27.467 -11.448 1.00 0.00 N ATOM 0 H ASN A 12 -7.471 -24.867 -11.214 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.330 -26.148 -9.237 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.048 -25.512 -11.504 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -8.824 -26.581 -12.160 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.276 -28.249 -11.327 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.966 -26.588 -11.844 1.00 0.00 H new ATOM 192 N ARG A 13 -7.215 -27.511 -8.715 1.00 0.00 N ATOM 193 CA ARG A 13 -6.199 -28.554 -8.438 1.00 0.00 C ATOM 194 C ARG A 13 -6.705 -29.928 -8.838 1.00 0.00 C ATOM 195 O ARG A 13 -5.951 -30.674 -9.428 1.00 0.00 O ATOM 196 CB ARG A 13 -5.846 -28.506 -6.937 1.00 0.00 C ATOM 197 CG ARG A 13 -5.400 -27.061 -6.555 1.00 0.00 C ATOM 198 CD ARG A 13 -4.373 -26.513 -7.590 1.00 0.00 C ATOM 199 NE ARG A 13 -3.791 -25.252 -7.050 1.00 0.00 N ATOM 200 CZ ARG A 13 -2.502 -25.122 -6.970 1.00 0.00 C ATOM 201 NH1 ARG A 13 -1.893 -25.755 -6.017 1.00 0.00 N ATOM 202 NH2 ARG A 13 -1.906 -24.373 -7.847 1.00 0.00 N ATOM 0 H ARG A 13 -7.564 -27.012 -7.897 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.304 -28.361 -9.030 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.708 -28.802 -6.340 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.048 -29.215 -6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.269 -26.405 -6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.956 -27.063 -5.560 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.587 -27.247 -7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.861 -26.327 -8.547 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.402 -24.495 -6.745 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.426 -26.329 -5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.880 -25.679 -5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.450 -23.906 -8.573 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.894 -24.251 -7.810 1.00 0.00 H new ATOM 216 N ARG A 14 -7.942 -30.234 -8.525 1.00 0.00 N ATOM 217 CA ARG A 14 -8.474 -31.579 -8.906 1.00 0.00 C ATOM 218 C ARG A 14 -8.130 -31.863 -10.375 1.00 0.00 C ATOM 219 O ARG A 14 -7.551 -32.883 -10.693 1.00 0.00 O ATOM 220 CB ARG A 14 -10.022 -31.626 -8.689 1.00 0.00 C ATOM 221 CG ARG A 14 -10.284 -31.652 -7.158 1.00 0.00 C ATOM 222 CD ARG A 14 -11.667 -32.292 -6.819 1.00 0.00 C ATOM 223 NE ARG A 14 -12.804 -31.466 -7.344 1.00 0.00 N ATOM 224 CZ ARG A 14 -13.848 -31.250 -6.590 1.00 0.00 C ATOM 225 NH1 ARG A 14 -13.853 -30.233 -5.781 1.00 0.00 N ATOM 226 NH2 ARG A 14 -14.843 -32.080 -6.686 1.00 0.00 N ATOM 0 H ARG A 14 -8.594 -29.624 -8.032 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.016 -32.343 -8.277 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.498 -30.757 -9.144 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.448 -32.509 -9.165 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.492 -32.214 -6.663 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.247 -30.636 -6.765 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.718 -33.294 -7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.763 -32.399 -5.739 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.762 -31.075 -8.285 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.046 -29.611 -5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.664 -30.057 -5.188 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.791 -32.866 -7.334 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.677 -31.945 -6.114 1.00 0.00 H new ATOM 240 N THR A 15 -8.485 -30.953 -11.239 1.00 0.00 N ATOM 241 CA THR A 15 -8.174 -31.174 -12.677 1.00 0.00 C ATOM 242 C THR A 15 -7.017 -30.241 -13.048 1.00 0.00 C ATOM 243 O THR A 15 -7.036 -29.701 -14.136 1.00 0.00 O ATOM 244 CB THR A 15 -9.444 -30.854 -13.521 1.00 0.00 C ATOM 245 OG1 THR A 15 -9.680 -29.463 -13.350 1.00 0.00 O ATOM 246 CG2 THR A 15 -10.690 -31.462 -12.929 1.00 0.00 C ATOM 0 H THR A 15 -8.968 -30.082 -11.017 1.00 0.00 H new ATOM 0 HA THR A 15 -7.886 -32.207 -12.873 1.00 0.00 H new ATOM 0 HB THR A 15 -9.273 -31.210 -14.537 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.473 -29.200 -13.863 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.549 -31.211 -13.552 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.579 -32.545 -12.882 1.00 0.00 H new ATOM 0 HG23 THR A 15 -10.844 -31.069 -11.924 1.00 0.00 H new ATOM 254 N GLY A 16 -6.080 -30.086 -12.142 1.00 0.00 N ATOM 255 CA GLY A 16 -4.851 -29.220 -12.293 1.00 0.00 C ATOM 256 C GLY A 16 -4.892 -28.270 -13.475 1.00 0.00 C ATOM 257 O GLY A 16 -4.028 -28.277 -14.329 1.00 0.00 O ATOM 0 H GLY A 16 -6.119 -30.558 -11.239 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.717 -28.639 -11.381 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.978 -29.865 -12.391 1.00 0.00 H new ATOM 261 N LYS A 17 -5.916 -27.466 -13.466 1.00 0.00 N ATOM 262 CA LYS A 17 -6.145 -26.472 -14.525 1.00 0.00 C ATOM 263 C LYS A 17 -6.423 -25.203 -13.760 1.00 0.00 C ATOM 264 O LYS A 17 -7.322 -25.158 -12.945 1.00 0.00 O ATOM 265 CB LYS A 17 -7.364 -26.844 -15.322 1.00 0.00 C ATOM 266 CG LYS A 17 -7.485 -25.970 -16.564 1.00 0.00 C ATOM 267 CD LYS A 17 -8.940 -26.065 -17.087 1.00 0.00 C ATOM 268 CE LYS A 17 -9.124 -25.190 -18.338 1.00 0.00 C ATOM 269 NZ LYS A 17 -8.366 -25.753 -19.502 1.00 0.00 N ATOM 0 H LYS A 17 -6.626 -27.465 -12.734 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.309 -26.391 -15.220 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.307 -27.893 -15.614 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.256 -26.733 -14.705 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.234 -24.936 -16.327 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.784 -26.300 -17.330 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.180 -27.102 -17.323 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.633 -25.746 -16.309 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.183 -25.123 -18.587 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.780 -24.176 -18.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.599 -25.215 -20.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.345 -25.685 -19.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.627 -26.751 -19.637 1.00 0.00 H new ATOM 283 N CYS A 18 -5.655 -24.203 -14.014 1.00 0.00 N ATOM 284 CA CYS A 18 -5.880 -22.925 -13.306 1.00 0.00 C ATOM 285 C CYS A 18 -6.227 -21.839 -14.285 1.00 0.00 C ATOM 286 O CYS A 18 -5.941 -21.887 -15.466 1.00 0.00 O ATOM 287 CB CYS A 18 -4.623 -22.548 -12.553 1.00 0.00 C ATOM 288 SG CYS A 18 -4.696 -21.246 -11.307 1.00 0.00 S ATOM 0 H CYS A 18 -4.881 -24.209 -14.679 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.709 -23.043 -12.608 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.252 -23.449 -12.064 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.876 -22.254 -13.290 1.00 0.00 H new ATOM 293 N GLN A 19 -6.858 -20.881 -13.694 1.00 0.00 N ATOM 294 CA GLN A 19 -7.332 -19.660 -14.388 1.00 0.00 C ATOM 295 C GLN A 19 -7.271 -18.546 -13.356 1.00 0.00 C ATOM 296 O GLN A 19 -6.814 -18.766 -12.254 1.00 0.00 O ATOM 297 CB GLN A 19 -8.761 -19.892 -14.879 1.00 0.00 C ATOM 298 CG GLN A 19 -9.268 -18.774 -15.828 1.00 0.00 C ATOM 299 CD GLN A 19 -8.159 -18.437 -16.823 1.00 0.00 C ATOM 300 OE1 GLN A 19 -7.640 -17.343 -16.845 1.00 0.00 O ATOM 301 NE2 GLN A 19 -7.757 -19.355 -17.648 1.00 0.00 N ATOM 0 H GLN A 19 -7.079 -20.894 -12.698 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.727 -19.405 -15.258 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.810 -20.850 -15.397 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.428 -19.960 -14.019 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.163 -19.104 -16.356 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.544 -17.889 -15.255 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.190 -20.278 -17.634 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.008 -19.153 -18.310 1.00 0.00 H new