USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 18 LYS NZ :NH3+ 154:sc= -0.579 (180deg=-0.21) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -178:sc= -0.949 (180deg=-0.95) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.592 1.551 0.811 1.00 0.00 N ATOM 124 CA VAL A 9 1.661 1.532 -0.310 1.00 0.00 C ATOM 125 C VAL A 9 0.811 0.269 -0.274 1.00 0.00 C ATOM 126 O VAL A 9 -0.397 0.313 -0.507 1.00 0.00 O ATOM 127 CB VAL A 9 2.395 1.609 -1.661 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.396 1.756 -2.799 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.394 2.759 -1.662 1.00 0.00 C ATOM 0 HA VAL A 9 1.022 2.410 -0.213 1.00 0.00 H new ATOM 0 HB VAL A 9 2.948 0.681 -1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.930 1.809 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.725 0.897 -2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.815 2.668 -2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.903 2.798 -2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.868 3.698 -1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.127 2.605 -0.870 1.00 0.00 H new ATOM 139 N GLY A 10 1.446 -0.854 0.050 1.00 0.00 N ATOM 140 CA GLY A 10 0.727 -2.108 0.140 1.00 0.00 C ATOM 141 C GLY A 10 -0.357 -2.042 1.194 1.00 0.00 C ATOM 142 O GLY A 10 -1.359 -2.753 1.118 1.00 0.00 O ATOM 0 H GLY A 10 2.444 -0.916 0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.284 -2.347 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.422 -2.913 0.379 1.00 0.00 H new ATOM 146 N SER A 11 -0.156 -1.166 2.175 1.00 0.00 N ATOM 147 CA SER A 11 -1.121 -0.982 3.248 1.00 0.00 C ATOM 148 C SER A 11 -2.266 -0.104 2.767 1.00 0.00 C ATOM 149 O SER A 11 -3.437 -0.410 2.994 1.00 0.00 O ATOM 150 CB SER A 11 -0.451 -0.355 4.473 1.00 0.00 C ATOM 151 OG SER A 11 -1.073 -0.786 5.671 1.00 0.00 O ATOM 0 H SER A 11 0.670 -0.572 2.246 1.00 0.00 H new ATOM 0 HA SER A 11 -1.515 -1.957 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.605 -0.624 4.491 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.503 0.732 4.403 1.00 0.00 H new ATOM 0 HG SER A 11 -0.626 -0.373 6.439 1.00 0.00 H new ATOM 157 N ALA A 12 -1.918 0.975 2.072 1.00 0.00 N ATOM 158 CA ALA A 12 -2.916 1.882 1.527 1.00 0.00 C ATOM 159 C ALA A 12 -3.652 1.208 0.379 1.00 0.00 C ATOM 160 O ALA A 12 -4.716 1.653 -0.053 1.00 0.00 O ATOM 161 CB ALA A 12 -2.268 3.181 1.068 1.00 0.00 C ATOM 0 H ALA A 12 -0.953 1.240 1.875 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.636 2.127 2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.032 3.845 0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.779 3.663 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.529 2.966 0.296 1.00 0.00 H new ATOM 167 N LEU A 13 -3.066 0.119 -0.095 1.00 0.00 N ATOM 168 CA LEU A 13 -3.623 -0.666 -1.181 1.00 0.00 C ATOM 169 C LEU A 13 -4.892 -1.381 -0.735 1.00 0.00 C ATOM 170 O LEU A 13 -5.789 -1.634 -1.540 1.00 0.00 O ATOM 171 CB LEU A 13 -2.584 -1.669 -1.659 1.00 0.00 C ATOM 172 CG LEU A 13 -1.786 -1.236 -2.889 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.814 -2.330 -3.306 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.722 -0.883 -4.036 1.00 0.00 C ATOM 0 H LEU A 13 -2.185 -0.246 0.267 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.887 -0.001 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.888 -1.865 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.086 -2.610 -1.883 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.211 -0.347 -2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.254 -2.005 -4.183 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.122 -2.533 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.368 -3.237 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.136 -0.577 -4.903 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.325 -1.753 -4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.376 -0.065 -3.733 1.00 0.00 H new ATOM 186 N GLY A 14 -4.973 -1.683 0.557 1.00 0.00 N ATOM 187 CA GLY A 14 -6.149 -2.338 1.087 1.00 0.00 C ATOM 188 C GLY A 14 -7.229 -1.327 1.388 1.00 0.00 C ATOM 189 O GLY A 14 -8.413 -1.658 1.449 1.00 0.00 O ATOM 0 H GLY A 14 -4.245 -1.485 1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.519 -3.070 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.890 -2.883 1.995 1.00 0.00 H new ATOM 193 N GLY A 15 -6.806 -0.079 1.564 1.00 0.00 N ATOM 194 CA GLY A 15 -7.731 0.989 1.844 1.00 0.00 C ATOM 195 C GLY A 15 -8.608 1.307 0.652 1.00 0.00 C ATOM 196 O GLY A 15 -9.816 1.484 0.791 1.00 0.00 O ATOM 0 H GLY A 15 -5.828 0.207 1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.358 0.713 2.692 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.177 1.882 2.135 1.00 0.00 H new ATOM 200 N LEU A 16 -8.003 1.355 -0.532 1.00 0.00 N ATOM 201 CA LEU A 16 -8.744 1.627 -1.752 1.00 0.00 C ATOM 202 C LEU A 16 -9.498 0.376 -2.182 1.00 0.00 C ATOM 203 O LEU A 16 -10.511 0.443 -2.878 1.00 0.00 O ATOM 204 CB LEU A 16 -7.795 2.076 -2.867 1.00 0.00 C ATOM 205 CG LEU A 16 -7.652 3.592 -3.027 1.00 0.00 C ATOM 206 CD1 LEU A 16 -7.024 4.206 -1.784 1.00 0.00 C ATOM 207 CD2 LEU A 16 -6.828 3.919 -4.263 1.00 0.00 C ATOM 0 H LEU A 16 -7.003 1.209 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.456 2.430 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.809 1.652 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.145 1.658 -3.811 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.646 4.021 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.931 5.284 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.654 4.001 -0.919 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.036 3.774 -1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.735 5.000 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.836 3.477 -4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.321 3.514 -5.147 1.00 0.00 H new ATOM 219 N LEU A 17 -8.980 -0.765 -1.744 1.00 0.00 N ATOM 220 CA LEU A 17 -9.556 -2.054 -2.047 1.00 0.00 C ATOM 221 C LEU A 17 -10.787 -2.306 -1.194 1.00 0.00 C ATOM 222 O LEU A 17 -11.639 -3.128 -1.532 1.00 0.00 O ATOM 223 CB LEU A 17 -8.513 -3.155 -1.822 1.00 0.00 C ATOM 224 CG LEU A 17 -9.028 -4.591 -1.948 1.00 0.00 C ATOM 225 CD1 LEU A 17 -9.074 -5.020 -3.408 1.00 0.00 C ATOM 226 CD2 LEU A 17 -8.152 -5.538 -1.141 1.00 0.00 C ATOM 0 H LEU A 17 -8.142 -0.814 -1.165 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.862 -2.064 -3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.703 -3.015 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.085 -3.028 -0.828 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.042 -4.630 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.443 -6.044 -3.475 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.740 -4.357 -3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.072 -4.967 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.530 -6.556 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.129 -5.493 -1.513 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.170 -5.244 -0.091 1.00 0.00 H new ATOM 238 N LYS A 18 -10.859 -1.612 -0.067 1.00 0.00 N ATOM 239 CA LYS A 18 -11.958 -1.778 0.851 1.00 0.00 C ATOM 240 C LYS A 18 -13.293 -1.427 0.194 1.00 0.00 C ATOM 241 O LYS A 18 -14.252 -2.194 0.276 1.00 0.00 O ATOM 242 CB LYS A 18 -11.696 -0.963 2.134 1.00 0.00 C ATOM 243 CG LYS A 18 -12.672 0.175 2.398 1.00 0.00 C ATOM 244 CD LYS A 18 -11.954 1.493 2.634 1.00 0.00 C ATOM 245 CE LYS A 18 -12.218 2.470 1.501 1.00 0.00 C ATOM 246 NZ LYS A 18 -13.326 3.410 1.829 1.00 0.00 N ATOM 0 H LYS A 18 -10.162 -0.928 0.227 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.029 -2.828 1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.718 -1.642 2.986 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.689 -0.550 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.349 0.277 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.284 -0.066 3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.285 1.927 3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.882 1.316 2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.311 3.036 1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.466 1.917 0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.204 4.292 1.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.236 2.974 1.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.312 3.621 2.847 1.00 0.00 H new ATOM 260 N LYS A 19 -13.352 -0.270 -0.463 1.00 0.00 N ATOM 261 CA LYS A 19 -14.576 0.160 -1.129 1.00 0.00 C ATOM 262 C LYS A 19 -14.599 -0.291 -2.587 1.00 0.00 C ATOM 263 O LYS A 19 -15.622 -0.191 -3.266 1.00 0.00 O ATOM 264 CB LYS A 19 -14.733 1.684 -1.021 1.00 0.00 C ATOM 265 CG LYS A 19 -14.271 2.454 -2.246 1.00 0.00 C ATOM 266 CD LYS A 19 -12.845 2.097 -2.637 1.00 0.00 C ATOM 267 CE LYS A 19 -11.810 2.799 -1.779 1.00 0.00 C ATOM 268 NZ LYS A 19 -12.316 4.069 -1.185 1.00 0.00 N ATOM 0 H LYS A 19 -12.571 0.381 -0.547 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.422 -0.311 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.782 1.916 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.171 2.034 -0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.940 2.243 -3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.336 3.524 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.709 1.019 -2.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.683 2.359 -3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.494 2.130 -0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.928 3.012 -2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.557 4.523 -0.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.625 4.709 -1.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.120 3.863 -0.558 1.00 0.00 H new ATOM 282 N ILE A 20 -13.454 -0.766 -3.065 1.00 0.00 N ATOM 283 CA ILE A 20 -13.321 -1.211 -4.443 1.00 0.00 C ATOM 284 C ILE A 20 -14.436 -2.182 -4.833 1.00 0.00 C ATOM 285 O ILE A 20 -14.829 -3.005 -3.979 1.00 0.00 O ATOM 286 CB ILE A 20 -11.941 -1.864 -4.682 1.00 0.00 C ATOM 287 CG1 ILE A 20 -11.563 -1.783 -6.163 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.927 -3.310 -4.202 1.00 0.00 C ATOM 289 CD1 ILE A 20 -12.464 -2.600 -7.064 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.911 -2.105 -5.985 1.00 0.00 O ATOM 0 H ILE A 20 -12.601 -0.852 -2.513 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.406 -0.327 -5.075 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.200 -1.313 -4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.594 -0.741 -6.481 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.535 -2.123 -6.286 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.944 -3.744 -4.383 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -12.147 -3.341 -3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.681 -3.881 -4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.136 -2.495 -8.098 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.415 -3.649 -6.773 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -13.490 -2.245 -6.971 1.00 0.00 H new