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= -0.0244 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.490 -13.515 -1.766 1.00 0.00 N ATOM 112 CA VAL A 8 -5.404 -13.633 -2.738 1.00 0.00 C ATOM 113 C VAL A 8 -4.028 -13.396 -2.105 1.00 0.00 C ATOM 114 O VAL A 8 -3.026 -13.860 -2.647 1.00 0.00 O ATOM 115 CB VAL A 8 -5.647 -12.632 -3.875 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.513 -12.652 -4.904 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.949 -12.962 -4.600 1.00 0.00 C ATOM 0 HA VAL A 8 -5.400 -14.652 -3.124 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.698 -11.643 -3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.724 -11.929 -5.692 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.574 -12.392 -4.415 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.433 -13.649 -5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.110 -12.244 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.888 -13.967 -5.017 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.780 -12.911 -3.897 1.00 0.00 H new ATOM 127 N LYS A 9 -3.949 -12.691 -0.972 1.00 0.00 N ATOM 128 CA LYS A 9 -2.655 -12.390 -0.361 1.00 0.00 C ATOM 129 C LYS A 9 -1.926 -13.646 0.113 1.00 0.00 C ATOM 130 O LYS A 9 -0.767 -13.551 0.512 1.00 0.00 O ATOM 131 CB LYS A 9 -2.803 -11.365 0.770 1.00 0.00 C ATOM 132 CG LYS A 9 -3.826 -11.800 1.819 1.00 0.00 C ATOM 133 CD LYS A 9 -3.859 -10.824 3.001 1.00 0.00 C ATOM 134 CE LYS A 9 -2.517 -10.809 3.738 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.567 -9.917 4.913 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.755 -12.323 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.033 -11.946 -1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.836 -11.215 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.103 -10.405 0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.815 -11.858 1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.581 -12.800 2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.092 -9.821 2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.653 -11.109 3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.261 -11.820 4.055 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.730 -10.479 3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.645 -9.925 5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.788 -8.949 4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.303 -10.248 5.569 1.00 0.00 H new ATOM 149 N LYS A 10 -2.576 -14.815 0.082 1.00 0.00 N ATOM 150 CA LYS A 10 -1.912 -16.071 0.425 1.00 0.00 C ATOM 151 C LYS A 10 -0.881 -16.428 -0.645 1.00 0.00 C ATOM 152 O LYS A 10 0.045 -17.185 -0.374 1.00 0.00 O ATOM 153 CB LYS A 10 -2.952 -17.182 0.567 1.00 0.00 C ATOM 154 CG LYS A 10 -3.597 -17.548 -0.768 1.00 0.00 C ATOM 155 CD LYS A 10 -4.740 -18.528 -0.505 1.00 0.00 C ATOM 156 CE LYS A 10 -5.613 -18.579 -1.749 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.732 -19.526 -1.579 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.558 -14.914 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.392 -15.957 1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.479 -18.066 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.725 -16.865 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.973 -16.653 -1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.860 -17.997 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.347 -19.518 -0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.325 -18.208 0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.004 -17.584 -1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.010 -18.875 -2.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.310 -19.539 -2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.356 -20.479 -1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.320 -19.228 -0.774 1.00 0.00 H new ATOM 171 N LEU A 11 -1.043 -15.883 -1.860 1.00 0.00 N ATOM 172 CA LEU A 11 -0.077 -16.050 -2.933 1.00 0.00 C ATOM 173 C LEU A 11 0.932 -14.910 -2.895 1.00 0.00 C ATOM 174 O LEU A 11 2.124 -15.128 -3.099 1.00 0.00 O ATOM 175 CB LEU A 11 -0.823 -16.081 -4.275 1.00 0.00 C ATOM 176 CG LEU A 11 0.129 -16.137 -5.474 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.959 -17.421 -5.456 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.686 -16.092 -6.763 1.00 0.00 C ATOM 0 H LEU A 11 -1.851 -15.316 -2.117 1.00 0.00 H new ATOM 0 HA LEU A 11 0.465 -16.987 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.484 -16.947 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.454 -15.196 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 11 0.805 -15.284 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.626 -17.435 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.549 -17.460 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.295 -18.284 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.014 -16.132 -7.620 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.365 -16.944 -6.794 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.263 -15.168 -6.797 1.00 0.00 H new ATOM 190 N THR A 12 0.464 -13.686 -2.631 1.00 0.00 N ATOM 191 CA THR A 12 1.345 -12.527 -2.597 1.00 0.00 C ATOM 192 C THR A 12 2.374 -12.551 -1.473 1.00 0.00 C ATOM 193 O THR A 12 3.487 -12.056 -1.658 1.00 0.00 O ATOM 194 CB THR A 12 0.575 -11.204 -2.673 1.00 0.00 C ATOM 195 OG1 THR A 12 0.201 -10.802 -1.373 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.674 -11.301 -3.554 1.00 0.00 C ATOM 0 H THR A 12 -0.516 -13.478 -2.439 1.00 0.00 H new ATOM 0 HA THR A 12 1.938 -12.598 -3.509 1.00 0.00 H new ATOM 0 HB THR A 12 1.238 -10.468 -3.127 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.290 -9.955 -1.421 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.182 -10.337 -3.573 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.384 -11.578 -4.567 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.347 -12.057 -3.149 1.00 0.00 H new ATOM 204 N LYS A 13 2.031 -13.119 -0.312 1.00 0.00 N ATOM 205 CA LYS A 13 2.978 -13.206 0.792 1.00 0.00 C ATOM 206 C LYS A 13 4.138 -14.132 0.436 1.00 0.00 C ATOM 207 O LYS A 13 5.191 -14.072 1.069 1.00 0.00 O ATOM 208 CB LYS A 13 2.245 -13.641 2.070 1.00 0.00 C ATOM 209 CG LYS A 13 1.606 -15.035 1.988 1.00 0.00 C ATOM 210 CD LYS A 13 2.558 -16.175 2.365 1.00 0.00 C ATOM 211 CE LYS A 13 3.037 -16.036 3.815 1.00 0.00 C ATOM 212 NZ LYS A 13 3.896 -17.171 4.202 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.113 -13.520 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 13 3.412 -12.224 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.949 -13.625 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.468 -12.911 2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.738 -15.066 2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.242 -15.199 0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.053 -17.132 2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.416 -16.174 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.588 -15.103 3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.177 -15.983 4.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.206 -17.052 5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.360 -18.058 4.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.728 -17.205 3.579 1.00 0.00 H new ATOM 226 N ALA A 14 3.953 -14.992 -0.571 1.00 0.00 N ATOM 227 CA ALA A 14 5.019 -15.844 -1.073 1.00 0.00 C ATOM 228 C ALA A 14 5.737 -15.173 -2.242 1.00 0.00 C ATOM 229 O ALA A 14 6.892 -15.485 -2.511 1.00 0.00 O ATOM 230 CB ALA A 14 4.427 -17.191 -1.489 1.00 0.00 C ATOM 0 H ALA A 14 3.063 -15.112 -1.054 1.00 0.00 H new ATOM 0 HA ALA A 14 5.757 -16.008 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.220 -17.836 -1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.955 -17.663 -0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.683 -17.036 -2.270 1.00 0.00 H new ATOM 236 N ILE A 15 5.067 -14.252 -2.944 1.00 0.00 N ATOM 237 CA ILE A 15 5.693 -13.539 -4.047 1.00 0.00 C ATOM 238 C ILE A 15 6.689 -12.512 -3.527 1.00 0.00 C ATOM 239 O ILE A 15 7.723 -12.305 -4.151 1.00 0.00 O ATOM 240 CB ILE A 15 4.618 -12.889 -4.928 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.934 -13.995 -5.745 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.227 -11.831 -5.860 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.684 -13.491 -6.459 1.00 0.00 C ATOM 0 H ILE A 15 4.098 -13.989 -2.764 1.00 0.00 H new ATOM 0 HA ILE A 15 6.249 -14.248 -4.660 1.00 0.00 H new ATOM 0 HB ILE A 15 3.889 -12.380 -4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.636 -14.390 -6.479 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.666 -14.820 -5.085 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.440 -11.389 -6.471 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.705 -11.053 -5.264 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.969 -12.300 -6.507 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.234 -14.307 -7.024 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.969 -13.121 -5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.954 -12.684 -7.140 1.00 0.00 H new ATOM 255 N LEU A 16 6.400 -11.868 -2.392 1.00 0.00 N ATOM 256 CA LEU A 16 7.317 -10.897 -1.811 1.00 0.00 C ATOM 257 C LEU A 16 8.611 -11.584 -1.371 1.00 0.00 C ATOM 258 O LEU A 16 9.620 -10.913 -1.173 1.00 0.00 O ATOM 259 CB LEU A 16 6.653 -10.214 -0.612 1.00 0.00 C ATOM 260 CG LEU A 16 5.931 -8.903 -0.959 1.00 0.00 C ATOM 261 CD1 LEU A 16 6.920 -7.849 -1.456 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.841 -9.098 -2.010 1.00 0.00 C ATOM 0 H LEU A 16 5.539 -12.005 -1.862 1.00 0.00 H new ATOM 0 HA LEU A 16 7.560 -10.147 -2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.937 -10.904 -0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.412 -10.010 0.143 1.00 0.00 H new ATOM 0 HG LEU A 16 5.459 -8.562 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.384 -6.931 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.657 -7.647 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.425 -8.217 -2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.362 -8.142 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.284 -9.490 -2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.097 -9.802 -1.637 1.00 0.00 H new ATOM 274 N ALA A 17 8.586 -12.914 -1.221 1.00 0.00 N ATOM 275 CA ALA A 17 9.766 -13.680 -0.860 1.00 0.00 C ATOM 276 C ALA A 17 10.534 -14.159 -2.093 1.00 0.00 C ATOM 277 O ALA A 17 11.655 -14.647 -1.959 1.00 0.00 O ATOM 278 CB ALA A 17 9.333 -14.888 -0.029 1.00 0.00 C ATOM 0 H ALA A 17 7.747 -13.480 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 17 10.431 -13.034 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.210 -15.472 0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.824 -14.546 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.655 -15.508 -0.615 1.00 0.00 H new ATOM 284 N VAL A 18 9.948 -14.027 -3.288 1.00 0.00 N ATOM 285 CA VAL A 18 10.555 -14.552 -4.506 1.00 0.00 C ATOM 286 C VAL A 18 10.802 -13.458 -5.543 1.00 0.00 C ATOM 287 O VAL A 18 11.941 -13.261 -5.969 1.00 0.00 O ATOM 288 CB VAL A 18 9.672 -15.672 -5.072 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.266 -16.232 -6.365 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.548 -16.816 -4.066 1.00 0.00 C ATOM 0 H VAL A 18 9.053 -13.560 -3.433 1.00 0.00 H new ATOM 0 HA VAL A 18 11.534 -14.960 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 18 8.690 -15.244 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.623 -17.025 -6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.341 -15.436 -7.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.259 -16.635 -6.165 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.918 -17.601 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.537 -17.220 -3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.100 -16.444 -3.145 1.00 0.00 H new