USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.508 -13.376 -1.409 1.00 0.00 N ATOM 112 CA VAL A 8 -5.502 -13.500 -2.464 1.00 0.00 C ATOM 113 C VAL A 8 -4.082 -13.313 -1.926 1.00 0.00 C ATOM 114 O VAL A 8 -3.135 -13.804 -2.536 1.00 0.00 O ATOM 115 CB VAL A 8 -5.800 -12.466 -3.559 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.758 -12.518 -4.674 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.171 -12.714 -4.181 1.00 0.00 C ATOM 0 HA VAL A 8 -5.555 -14.508 -2.876 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.775 -11.487 -3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.999 -11.773 -5.432 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.772 -12.308 -4.260 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.758 -13.510 -5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.360 -11.969 -4.954 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.195 -13.710 -4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.939 -12.640 -3.411 1.00 0.00 H new ATOM 127 N LYS A 9 -3.898 -12.619 -0.796 1.00 0.00 N ATOM 128 CA LYS A 9 -2.555 -12.378 -0.279 1.00 0.00 C ATOM 129 C LYS A 9 -1.865 -13.666 0.164 1.00 0.00 C ATOM 130 O LYS A 9 -0.678 -13.632 0.488 1.00 0.00 O ATOM 131 CB LYS A 9 -2.553 -11.338 0.847 1.00 0.00 C ATOM 132 CG LYS A 9 -3.559 -11.669 1.948 1.00 0.00 C ATOM 133 CD LYS A 9 -3.247 -10.902 3.234 1.00 0.00 C ATOM 134 CE LYS A 9 -3.260 -9.391 2.996 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.959 -8.661 4.239 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.651 -12.222 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.977 -11.970 -1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.554 -11.276 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.783 -10.357 0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.566 -11.423 1.610 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.543 -12.740 2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.979 -11.158 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.271 -11.204 3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.527 -9.133 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.236 -9.087 2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.973 -7.638 4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.673 -8.892 4.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.018 -8.937 4.584 1.00 0.00 H new ATOM 149 N LYS A 10 -2.569 -14.804 0.184 1.00 0.00 N ATOM 150 CA LYS A 10 -1.935 -16.080 0.487 1.00 0.00 C ATOM 151 C LYS A 10 -0.992 -16.465 -0.651 1.00 0.00 C ATOM 152 O LYS A 10 -0.064 -17.247 -0.450 1.00 0.00 O ATOM 153 CB LYS A 10 -3.006 -17.156 0.697 1.00 0.00 C ATOM 154 CG LYS A 10 -3.725 -17.516 -0.599 1.00 0.00 C ATOM 155 CD LYS A 10 -4.892 -18.445 -0.272 1.00 0.00 C ATOM 156 CE LYS A 10 -5.811 -18.499 -1.484 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.966 -19.389 -1.258 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.570 -14.862 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.354 -15.992 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.543 -18.050 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.734 -16.804 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.087 -16.614 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.037 -18.003 -1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.527 -19.442 -0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.435 -18.081 0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.166 -17.495 -1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.249 -18.846 -2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.568 -19.399 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.628 -20.353 -1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.517 -19.043 -0.446 1.00 0.00 H new ATOM 171 N LEU A 11 -1.235 -15.912 -1.846 1.00 0.00 N ATOM 172 CA LEU A 11 -0.370 -16.094 -2.999 1.00 0.00 C ATOM 173 C LEU A 11 0.700 -15.015 -3.004 1.00 0.00 C ATOM 174 O LEU A 11 1.869 -15.297 -3.259 1.00 0.00 O ATOM 175 CB LEU A 11 -1.200 -15.962 -4.277 1.00 0.00 C ATOM 176 CG LEU A 11 -2.178 -17.115 -4.477 1.00 0.00 C ATOM 177 CD1 LEU A 11 -3.026 -16.804 -5.706 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.424 -18.424 -4.702 1.00 0.00 C ATOM 0 H LEU A 11 -2.046 -15.322 -2.032 1.00 0.00 H new ATOM 0 HA LEU A 11 0.094 -17.079 -2.951 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.755 -15.024 -4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.529 -15.909 -5.135 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.802 -17.226 -3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.736 -17.614 -5.873 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.569 -15.873 -5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.380 -16.703 -6.578 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.138 -19.236 -4.843 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.797 -18.335 -5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.799 -18.637 -3.835 1.00 0.00 H new ATOM 190 N THR A 12 0.307 -13.772 -2.722 1.00 0.00 N ATOM 191 CA THR A 12 1.238 -12.660 -2.802 1.00 0.00 C ATOM 192 C THR A 12 2.315 -12.647 -1.724 1.00 0.00 C ATOM 193 O THR A 12 3.422 -12.172 -1.973 1.00 0.00 O ATOM 194 CB THR A 12 0.522 -11.313 -2.946 1.00 0.00 C ATOM 195 OG1 THR A 12 0.243 -10.781 -1.670 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.778 -11.422 -3.740 1.00 0.00 C ATOM 0 H THR A 12 -0.640 -13.518 -2.440 1.00 0.00 H new ATOM 0 HA THR A 12 1.792 -12.829 -3.725 1.00 0.00 H new ATOM 0 HB THR A 12 1.192 -10.653 -3.497 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.213 -9.919 -1.768 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.244 -10.439 -3.812 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.563 -11.795 -4.741 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.456 -12.109 -3.235 1.00 0.00 H new ATOM 204 N LYS A 13 2.016 -13.168 -0.526 1.00 0.00 N ATOM 205 CA LYS A 13 2.996 -13.198 0.553 1.00 0.00 C ATOM 206 C LYS A 13 4.173 -14.101 0.186 1.00 0.00 C ATOM 207 O LYS A 13 5.268 -13.929 0.718 1.00 0.00 O ATOM 208 CB LYS A 13 2.328 -13.675 1.846 1.00 0.00 C ATOM 209 CG LYS A 13 1.860 -15.131 1.748 1.00 0.00 C ATOM 210 CD LYS A 13 1.083 -15.551 2.998 1.00 0.00 C ATOM 211 CE LYS A 13 1.952 -15.430 4.251 1.00 0.00 C ATOM 212 NZ LYS A 13 1.235 -15.891 5.454 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.109 -13.570 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 13 3.382 -12.191 0.708 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.029 -13.575 2.674 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.475 -13.035 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.230 -15.254 0.867 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.723 -15.784 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.195 -14.927 3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.739 -16.579 2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.862 -16.016 4.122 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.258 -14.392 4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.853 -15.795 6.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.380 -15.315 5.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.965 -16.889 5.336 1.00 0.00 H new ATOM 226 N ALA A 14 3.959 -15.058 -0.719 1.00 0.00 N ATOM 227 CA ALA A 14 5.027 -15.924 -1.194 1.00 0.00 C ATOM 228 C ALA A 14 5.826 -15.238 -2.299 1.00 0.00 C ATOM 229 O ALA A 14 7.016 -15.510 -2.458 1.00 0.00 O ATOM 230 CB ALA A 14 4.414 -17.224 -1.706 1.00 0.00 C ATOM 0 H ALA A 14 3.048 -15.249 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 14 5.712 -16.140 -0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.205 -17.882 -2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.873 -17.715 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.726 -17.005 -2.522 1.00 0.00 H new ATOM 236 N ILE A 15 5.187 -14.346 -3.066 1.00 0.00 N ATOM 237 CA ILE A 15 5.856 -13.643 -4.155 1.00 0.00 C ATOM 238 C ILE A 15 6.806 -12.580 -3.607 1.00 0.00 C ATOM 239 O ILE A 15 7.864 -12.344 -4.183 1.00 0.00 O ATOM 240 CB ILE A 15 4.806 -13.036 -5.096 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.041 -14.177 -5.785 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.467 -12.127 -6.136 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.854 -13.661 -6.596 1.00 0.00 C ATOM 0 H ILE A 15 4.205 -14.097 -2.948 1.00 0.00 H new ATOM 0 HA ILE A 15 6.459 -14.349 -4.726 1.00 0.00 H new ATOM 0 HB ILE A 15 4.112 -12.425 -4.518 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.718 -14.723 -6.441 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.687 -14.882 -5.033 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.703 -11.709 -6.791 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.994 -11.318 -5.630 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.175 -12.707 -6.728 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.342 -14.501 -7.066 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.162 -13.137 -5.936 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.210 -12.976 -7.366 1.00 0.00 H new ATOM 255 N LEU A 16 6.441 -11.930 -2.497 1.00 0.00 N ATOM 256 CA LEU A 16 7.301 -10.925 -1.883 1.00 0.00 C ATOM 257 C LEU A 16 8.566 -11.574 -1.320 1.00 0.00 C ATOM 258 O LEU A 16 9.544 -10.876 -1.058 1.00 0.00 O ATOM 259 CB LEU A 16 6.536 -10.191 -0.776 1.00 0.00 C ATOM 260 CG LEU A 16 5.841 -8.928 -1.292 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.749 -9.236 -2.313 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.208 -8.190 -0.114 1.00 0.00 C ATOM 0 H LEU A 16 5.558 -12.084 -2.010 1.00 0.00 H new ATOM 0 HA LEU A 16 7.598 -10.203 -2.644 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.793 -10.862 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.226 -9.923 0.024 1.00 0.00 H new ATOM 0 HG LEU A 16 6.599 -8.319 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.289 -8.305 -2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.186 -9.751 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.991 -9.872 -1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.711 -7.289 -0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.478 -8.838 0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.983 -7.916 0.602 1.00 0.00 H new ATOM 274 N ALA A 17 8.564 -12.897 -1.135 1.00 0.00 N ATOM 275 CA ALA A 17 9.745 -13.617 -0.689 1.00 0.00 C ATOM 276 C ALA A 17 10.635 -13.994 -1.873 1.00 0.00 C ATOM 277 O ALA A 17 11.825 -14.252 -1.695 1.00 0.00 O ATOM 278 CB ALA A 17 9.305 -14.877 0.059 1.00 0.00 C ATOM 0 H ALA A 17 7.748 -13.489 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 17 10.324 -12.974 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.184 -15.425 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.698 -14.596 0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.718 -15.509 -0.607 1.00 0.00 H new ATOM 284 N VAL A 18 10.073 -14.027 -3.086 1.00 0.00 N ATOM 285 CA VAL A 18 10.826 -14.370 -4.285 1.00 0.00 C ATOM 286 C VAL A 18 11.506 -13.114 -4.835 1.00 0.00 C ATOM 287 O VAL A 18 12.558 -13.205 -5.466 1.00 0.00 O ATOM 288 CB VAL A 18 9.863 -14.963 -5.323 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.526 -15.133 -6.689 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.386 -16.334 -4.845 1.00 0.00 C ATOM 0 H VAL A 18 9.090 -13.817 -3.258 1.00 0.00 H new ATOM 0 HA VAL A 18 11.595 -15.106 -4.051 1.00 0.00 H new ATOM 0 HB VAL A 18 9.028 -14.270 -5.429 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.808 -15.555 -7.392 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.863 -14.162 -7.053 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.381 -15.803 -6.598 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.702 -16.758 -5.580 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.244 -16.996 -4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.872 -16.228 -3.890 1.00 0.00 H new