USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= -0.0077 (180deg=-0.219) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.532 -13.459 -1.610 1.00 0.00 N ATOM 112 CA VAL A 8 -5.480 -13.662 -2.607 1.00 0.00 C ATOM 113 C VAL A 8 -4.099 -13.405 -2.004 1.00 0.00 C ATOM 114 O VAL A 8 -3.095 -13.865 -2.549 1.00 0.00 O ATOM 115 CB VAL A 8 -5.739 -12.727 -3.797 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.616 -12.789 -4.833 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.051 -13.105 -4.487 1.00 0.00 C ATOM 0 HA VAL A 8 -5.498 -14.697 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.790 -11.714 -3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.843 -12.111 -5.656 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.675 -12.493 -4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.528 -13.806 -5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.225 -12.436 -5.329 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.990 -14.132 -4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.874 -13.017 -3.778 1.00 0.00 H new ATOM 127 N LYS A 9 -4.016 -12.679 -0.885 1.00 0.00 N ATOM 128 CA LYS A 9 -2.731 -12.358 -0.276 1.00 0.00 C ATOM 129 C LYS A 9 -1.985 -13.595 0.232 1.00 0.00 C ATOM 130 O LYS A 9 -0.844 -13.477 0.666 1.00 0.00 O ATOM 131 CB LYS A 9 -2.875 -11.270 0.795 1.00 0.00 C ATOM 132 CG LYS A 9 -3.980 -11.523 1.819 1.00 0.00 C ATOM 133 CD LYS A 9 -3.698 -12.684 2.775 1.00 0.00 C ATOM 134 CE LYS A 9 -2.403 -12.445 3.554 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.186 -13.492 4.571 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.824 -12.305 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.102 -11.947 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.926 -11.171 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.067 -10.317 0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.133 -10.616 2.403 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.912 -11.722 1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.530 -12.799 3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.622 -13.614 2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.560 -12.426 2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.442 -11.469 4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.300 -13.302 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.980 -13.493 5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.125 -14.420 4.106 1.00 0.00 H new ATOM 149 N LYS A 10 -2.607 -14.780 0.181 1.00 0.00 N ATOM 150 CA LYS A 10 -1.918 -16.018 0.520 1.00 0.00 C ATOM 151 C LYS A 10 -0.929 -16.370 -0.587 1.00 0.00 C ATOM 152 O LYS A 10 0.035 -17.092 -0.342 1.00 0.00 O ATOM 153 CB LYS A 10 -2.946 -17.139 0.714 1.00 0.00 C ATOM 154 CG LYS A 10 -3.648 -17.511 -0.587 1.00 0.00 C ATOM 155 CD LYS A 10 -4.766 -18.505 -0.277 1.00 0.00 C ATOM 156 CE LYS A 10 -5.685 -18.586 -1.489 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.788 -19.533 -1.263 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.582 -14.901 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.364 -15.893 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.448 -18.019 1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.688 -16.825 1.448 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.057 -16.620 -1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.937 -17.949 -1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.349 -19.486 -0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.325 -18.185 0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.090 -17.598 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.111 -18.895 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.396 -19.566 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.400 -20.480 -1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.349 -19.224 -0.444 1.00 0.00 H new ATOM 171 N LEU A 11 -1.167 -15.860 -1.800 1.00 0.00 N ATOM 172 CA LEU A 11 -0.266 -16.031 -2.925 1.00 0.00 C ATOM 173 C LEU A 11 0.762 -14.911 -2.937 1.00 0.00 C ATOM 174 O LEU A 11 1.947 -15.151 -3.162 1.00 0.00 O ATOM 175 CB LEU A 11 -1.068 -15.968 -4.227 1.00 0.00 C ATOM 176 CG LEU A 11 -1.974 -17.185 -4.421 1.00 0.00 C ATOM 177 CD1 LEU A 11 -2.801 -16.944 -5.677 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.137 -18.446 -4.602 1.00 0.00 C ATOM 0 H LEU A 11 -1.999 -15.314 -2.022 1.00 0.00 H new ATOM 0 HA LEU A 11 0.238 -16.994 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.676 -15.063 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.380 -15.894 -5.069 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.613 -17.320 -3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.461 -17.795 -5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.398 -16.041 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.137 -16.824 -6.533 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.796 -19.303 -4.739 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.498 -18.336 -5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.518 -18.602 -3.719 1.00 0.00 H new ATOM 190 N THR A 12 0.314 -13.681 -2.691 1.00 0.00 N ATOM 191 CA THR A 12 1.205 -12.538 -2.760 1.00 0.00 C ATOM 192 C THR A 12 2.279 -12.508 -1.677 1.00 0.00 C ATOM 193 O THR A 12 3.353 -11.944 -1.894 1.00 0.00 O ATOM 194 CB THR A 12 0.442 -11.211 -2.883 1.00 0.00 C ATOM 195 OG1 THR A 12 0.141 -10.720 -1.599 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.853 -11.350 -3.683 1.00 0.00 C ATOM 0 H THR A 12 -0.650 -13.458 -2.445 1.00 0.00 H new ATOM 0 HA THR A 12 1.762 -12.669 -3.688 1.00 0.00 H new ATOM 0 HB THR A 12 1.088 -10.517 -3.420 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.344 -9.872 -1.678 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.352 -10.382 -3.739 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.623 -11.698 -4.690 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.509 -12.069 -3.192 1.00 0.00 H new ATOM 204 N LYS A 13 2.008 -13.111 -0.513 1.00 0.00 N ATOM 205 CA LYS A 13 2.986 -13.174 0.563 1.00 0.00 C ATOM 206 C LYS A 13 4.171 -14.055 0.164 1.00 0.00 C ATOM 207 O LYS A 13 5.289 -13.832 0.628 1.00 0.00 O ATOM 208 CB LYS A 13 2.293 -13.691 1.828 1.00 0.00 C ATOM 209 CG LYS A 13 3.278 -13.811 2.992 1.00 0.00 C ATOM 210 CD LYS A 13 2.534 -14.249 4.254 1.00 0.00 C ATOM 211 CE LYS A 13 3.498 -14.357 5.439 1.00 0.00 C ATOM 212 NZ LYS A 13 4.526 -15.390 5.212 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.118 -13.560 -0.299 1.00 0.00 H new ATOM 0 HA LYS A 13 3.385 -12.180 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.483 -13.016 2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.844 -14.664 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.057 -14.533 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.772 -12.855 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.745 -13.533 4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.051 -15.211 4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.980 -13.394 5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.938 -14.593 6.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.019 -15.591 6.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.074 -16.259 4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.211 -15.049 4.507 1.00 0.00 H new ATOM 226 N ALA A 14 3.937 -15.055 -0.692 1.00 0.00 N ATOM 227 CA ALA A 14 5.001 -15.923 -1.175 1.00 0.00 C ATOM 228 C ALA A 14 5.802 -15.235 -2.276 1.00 0.00 C ATOM 229 O ALA A 14 6.987 -15.514 -2.442 1.00 0.00 O ATOM 230 CB ALA A 14 4.387 -17.222 -1.691 1.00 0.00 C ATOM 0 H ALA A 14 3.014 -15.279 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 14 5.685 -16.144 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.177 -17.879 -2.055 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.848 -17.716 -0.882 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.696 -17.000 -2.505 1.00 0.00 H new ATOM 236 N ILE A 15 5.166 -14.330 -3.031 1.00 0.00 N ATOM 237 CA ILE A 15 5.839 -13.619 -4.109 1.00 0.00 C ATOM 238 C ILE A 15 6.810 -12.587 -3.543 1.00 0.00 C ATOM 239 O ILE A 15 7.860 -12.349 -4.134 1.00 0.00 O ATOM 240 CB ILE A 15 4.795 -12.971 -5.027 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.021 -14.077 -5.760 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.454 -12.031 -6.039 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.816 -13.526 -6.525 1.00 0.00 C ATOM 0 H ILE A 15 4.185 -14.077 -2.910 1.00 0.00 H new ATOM 0 HA ILE A 15 6.423 -14.324 -4.701 1.00 0.00 H new ATOM 0 HB ILE A 15 4.112 -12.377 -4.420 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.689 -14.587 -6.455 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.683 -14.821 -5.039 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.688 -11.587 -6.675 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.988 -11.242 -5.509 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.156 -12.593 -6.655 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.299 -14.344 -7.028 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.134 -13.040 -5.828 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.155 -12.802 -7.265 1.00 0.00 H new ATOM 255 N LEU A 16 6.479 -11.970 -2.405 1.00 0.00 N ATOM 256 CA LEU A 16 7.364 -10.991 -1.787 1.00 0.00 C ATOM 257 C LEU A 16 8.656 -11.650 -1.298 1.00 0.00 C ATOM 258 O LEU A 16 9.654 -10.963 -1.088 1.00 0.00 O ATOM 259 CB LEU A 16 6.640 -10.310 -0.627 1.00 0.00 C ATOM 260 CG LEU A 16 5.480 -9.432 -1.105 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.686 -8.952 0.109 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.994 -8.209 -1.862 1.00 0.00 C ATOM 0 H LEU A 16 5.609 -12.133 -1.899 1.00 0.00 H new ATOM 0 HA LEU A 16 7.634 -10.243 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.261 -11.068 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.348 -9.700 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 16 4.853 -10.023 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.858 -8.326 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.296 -9.813 0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.338 -8.375 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.150 -7.603 -2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.633 -7.617 -1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.567 -8.533 -2.731 1.00 0.00 H new ATOM 274 N ALA A 17 8.650 -12.977 -1.118 1.00 0.00 N ATOM 275 CA ALA A 17 9.852 -13.705 -0.749 1.00 0.00 C ATOM 276 C ALA A 17 10.707 -13.989 -1.983 1.00 0.00 C ATOM 277 O ALA A 17 11.930 -14.094 -1.880 1.00 0.00 O ATOM 278 CB ALA A 17 9.457 -15.014 -0.073 1.00 0.00 C ATOM 0 H ALA A 17 7.821 -13.561 -1.224 1.00 0.00 H new ATOM 0 HA ALA A 17 10.440 -13.099 -0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.355 -15.565 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.870 -14.800 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.863 -15.614 -0.762 1.00 0.00 H new ATOM 284 N VAL A 18 10.074 -14.108 -3.156 1.00 0.00 N ATOM 285 CA VAL A 18 10.773 -14.372 -4.406 1.00 0.00 C ATOM 286 C VAL A 18 11.392 -13.074 -4.927 1.00 0.00 C ATOM 287 O VAL A 18 12.438 -13.102 -5.574 1.00 0.00 O ATOM 288 CB VAL A 18 9.784 -14.952 -5.424 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.431 -15.117 -6.801 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.286 -16.321 -4.953 1.00 0.00 C ATOM 0 H VAL A 18 9.063 -14.023 -3.259 1.00 0.00 H new ATOM 0 HA VAL A 18 11.572 -15.095 -4.244 1.00 0.00 H new ATOM 0 HB VAL A 18 8.952 -14.253 -5.504 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.702 -15.530 -7.498 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.769 -14.146 -7.163 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.283 -15.792 -6.724 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.584 -16.724 -5.683 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.132 -17.000 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.787 -16.215 -3.990 1.00 0.00 H new