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+ -172:sc= 0 (180deg=-0.0815) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.471 -13.151 -1.785 1.00 0.00 N ATOM 112 CA VAL A 8 -5.358 -13.469 -2.679 1.00 0.00 C ATOM 113 C VAL A 8 -3.983 -13.240 -2.055 1.00 0.00 C ATOM 114 O VAL A 8 -2.977 -13.688 -2.601 1.00 0.00 O ATOM 115 CB VAL A 8 -5.518 -12.700 -4.000 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.584 -13.239 -5.086 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.954 -12.791 -4.522 1.00 0.00 C ATOM 0 HA VAL A 8 -5.401 -14.540 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.263 -11.663 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.727 -12.670 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.549 -13.143 -4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.810 -14.289 -5.271 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.037 -12.238 -5.457 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.213 -13.836 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.636 -12.365 -3.787 1.00 0.00 H new ATOM 127 N LYS A 9 -3.908 -12.545 -0.915 1.00 0.00 N ATOM 128 CA LYS A 9 -2.622 -12.244 -0.291 1.00 0.00 C ATOM 129 C LYS A 9 -1.892 -13.514 0.144 1.00 0.00 C ATOM 130 O LYS A 9 -0.703 -13.455 0.459 1.00 0.00 O ATOM 131 CB LYS A 9 -2.805 -11.303 0.904 1.00 0.00 C ATOM 132 CG LYS A 9 -3.492 -10.000 0.489 1.00 0.00 C ATOM 133 CD LYS A 9 -3.496 -8.991 1.638 1.00 0.00 C ATOM 134 CE LYS A 9 -4.291 -9.524 2.831 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.320 -8.538 3.927 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.718 -12.184 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.008 -11.746 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.397 -11.800 1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.834 -11.079 1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.979 -9.573 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.516 -10.208 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.472 -8.779 1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.929 -8.050 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.309 -9.757 2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.845 -10.454 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.865 -8.922 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.348 -8.335 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.767 -7.661 3.593 1.00 0.00 H new ATOM 149 N LYS A 10 -2.582 -14.661 0.163 1.00 0.00 N ATOM 150 CA LYS A 10 -1.945 -15.931 0.500 1.00 0.00 C ATOM 151 C LYS A 10 -0.958 -16.340 -0.592 1.00 0.00 C ATOM 152 O LYS A 10 -0.039 -17.115 -0.333 1.00 0.00 O ATOM 153 CB LYS A 10 -3.018 -17.006 0.700 1.00 0.00 C ATOM 154 CG LYS A 10 -3.795 -17.294 -0.583 1.00 0.00 C ATOM 155 CD LYS A 10 -4.901 -18.297 -0.268 1.00 0.00 C ATOM 156 CE LYS A 10 -5.901 -18.276 -1.417 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.999 -19.236 -1.203 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.577 -14.731 -0.051 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.386 -15.817 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.548 -17.924 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.711 -16.685 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.221 -16.373 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.128 -17.694 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.484 -19.297 -0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.393 -18.039 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.311 -17.272 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.388 -18.512 -2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.659 -19.193 -2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.610 -20.197 -1.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.504 -18.996 -0.326 1.00 0.00 H new ATOM 171 N LEU A 11 -1.143 -15.823 -1.811 1.00 0.00 N ATOM 172 CA LEU A 11 -0.217 -16.070 -2.905 1.00 0.00 C ATOM 173 C LEU A 11 0.866 -14.991 -2.915 1.00 0.00 C ATOM 174 O LEU A 11 2.035 -15.285 -3.143 1.00 0.00 O ATOM 175 CB LEU A 11 -0.988 -16.090 -4.225 1.00 0.00 C ATOM 176 CG LEU A 11 -0.068 -16.238 -5.437 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.701 -17.560 -5.391 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.904 -16.204 -6.715 1.00 0.00 C ATOM 0 H LEU A 11 -1.933 -15.228 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 11 0.268 -17.037 -2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.703 -16.913 -4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.564 -15.169 -4.320 1.00 0.00 H new ATOM 0 HG LEU A 11 0.646 -15.415 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.347 -17.636 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.309 -17.596 -4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.004 -18.391 -5.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.250 -16.309 -7.581 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.623 -17.023 -6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.437 -15.255 -6.776 1.00 0.00 H new ATOM 190 N THR A 12 0.475 -13.738 -2.667 1.00 0.00 N ATOM 191 CA THR A 12 1.436 -12.644 -2.645 1.00 0.00 C ATOM 192 C THR A 12 2.438 -12.708 -1.501 1.00 0.00 C ATOM 193 O THR A 12 3.549 -12.195 -1.630 1.00 0.00 O ATOM 194 CB THR A 12 0.752 -11.277 -2.753 1.00 0.00 C ATOM 195 OG1 THR A 12 0.392 -10.810 -1.474 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.489 -11.323 -3.644 1.00 0.00 C ATOM 0 H THR A 12 -0.489 -13.463 -2.481 1.00 0.00 H new ATOM 0 HA THR A 12 2.040 -12.777 -3.543 1.00 0.00 H new ATOM 0 HB THR A 12 1.469 -10.595 -3.210 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.042 -9.935 -1.555 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.940 -10.332 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.205 -11.640 -4.647 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.208 -12.030 -3.230 1.00 0.00 H new ATOM 204 N LYS A 13 2.068 -13.339 -0.380 1.00 0.00 N ATOM 205 CA LYS A 13 2.982 -13.510 0.739 1.00 0.00 C ATOM 206 C LYS A 13 4.179 -14.363 0.328 1.00 0.00 C ATOM 207 O LYS A 13 5.269 -14.203 0.878 1.00 0.00 O ATOM 208 CB LYS A 13 2.209 -14.141 1.902 1.00 0.00 C ATOM 209 CG LYS A 13 3.125 -14.399 3.103 1.00 0.00 C ATOM 210 CD LYS A 13 2.344 -14.982 4.286 1.00 0.00 C ATOM 211 CE LYS A 13 1.251 -14.032 4.786 1.00 0.00 C ATOM 212 NZ LYS A 13 1.817 -12.768 5.305 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.141 -13.737 -0.231 1.00 0.00 H new ATOM 0 HA LYS A 13 3.376 -12.544 1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.393 -13.482 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.759 -15.079 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.920 -15.087 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.604 -13.467 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.892 -15.928 3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.033 -15.200 5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.559 -13.813 3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.675 -14.522 5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.064 -12.210 5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.557 -12.980 6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.228 -12.224 4.520 1.00 0.00 H new ATOM 226 N ALA A 14 3.978 -15.268 -0.637 1.00 0.00 N ATOM 227 CA ALA A 14 5.050 -16.090 -1.170 1.00 0.00 C ATOM 228 C ALA A 14 5.802 -15.357 -2.285 1.00 0.00 C ATOM 229 O ALA A 14 7.000 -15.578 -2.459 1.00 0.00 O ATOM 230 CB ALA A 14 4.457 -17.399 -1.694 1.00 0.00 C ATOM 0 H ALA A 14 3.068 -15.444 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 14 5.766 -16.303 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.254 -18.024 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.960 -17.925 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.734 -17.182 -2.480 1.00 0.00 H new ATOM 236 N ILE A 15 5.119 -14.492 -3.039 1.00 0.00 N ATOM 237 CA ILE A 15 5.747 -13.773 -4.143 1.00 0.00 C ATOM 238 C ILE A 15 6.669 -12.670 -3.630 1.00 0.00 C ATOM 239 O ILE A 15 7.726 -12.438 -4.213 1.00 0.00 O ATOM 240 CB ILE A 15 4.662 -13.211 -5.072 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.958 -14.372 -5.785 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.268 -12.250 -6.101 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.690 -13.912 -6.502 1.00 0.00 C ATOM 0 H ILE A 15 4.132 -14.275 -2.903 1.00 0.00 H new ATOM 0 HA ILE A 15 6.367 -14.467 -4.710 1.00 0.00 H new ATOM 0 HB ILE A 15 3.940 -12.654 -4.476 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.640 -14.823 -6.506 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.705 -15.145 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.480 -11.865 -6.748 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.751 -11.421 -5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.005 -12.780 -6.704 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.221 -14.764 -6.994 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.997 -13.485 -5.777 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.946 -13.158 -7.247 1.00 0.00 H new ATOM 255 N LEU A 16 6.289 -11.987 -2.548 1.00 0.00 N ATOM 256 CA LEU A 16 7.118 -10.931 -1.986 1.00 0.00 C ATOM 257 C LEU A 16 8.410 -11.512 -1.400 1.00 0.00 C ATOM 258 O LEU A 16 9.347 -10.760 -1.135 1.00 0.00 O ATOM 259 CB LEU A 16 6.328 -10.171 -0.914 1.00 0.00 C ATOM 260 CG LEU A 16 5.630 -8.931 -1.487 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.614 -9.275 -2.580 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.901 -8.199 -0.362 1.00 0.00 C ATOM 0 H LEU A 16 5.415 -12.149 -2.048 1.00 0.00 H new ATOM 0 HA LEU A 16 7.394 -10.236 -2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.584 -10.835 -0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.002 -9.870 -0.112 1.00 0.00 H new ATOM 0 HG LEU A 16 6.403 -8.306 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.152 -8.359 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.121 -9.781 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.845 -9.930 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.403 -7.317 -0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.160 -8.862 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.619 -7.895 0.399 1.00 0.00 H new ATOM 274 N ALA A 17 8.471 -12.834 -1.205 1.00 0.00 N ATOM 275 CA ALA A 17 9.688 -13.498 -0.762 1.00 0.00 C ATOM 276 C ALA A 17 10.590 -13.830 -1.950 1.00 0.00 C ATOM 277 O ALA A 17 11.796 -14.001 -1.782 1.00 0.00 O ATOM 278 CB ALA A 17 9.316 -14.777 -0.011 1.00 0.00 C ATOM 0 H ALA A 17 7.682 -13.464 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 17 10.236 -12.828 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.224 -15.279 0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.701 -14.526 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.758 -15.439 -0.674 1.00 0.00 H new ATOM 284 N VAL A 18 10.007 -13.920 -3.152 1.00 0.00 N ATOM 285 CA VAL A 18 10.748 -14.230 -4.370 1.00 0.00 C ATOM 286 C VAL A 18 11.323 -12.941 -4.960 1.00 0.00 C ATOM 287 O VAL A 18 12.365 -12.977 -5.610 1.00 0.00 O ATOM 288 CB VAL A 18 9.800 -14.913 -5.361 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.454 -15.083 -6.734 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.413 -16.297 -4.843 1.00 0.00 C ATOM 0 H VAL A 18 9.008 -13.779 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 18 11.577 -14.903 -4.152 1.00 0.00 H new ATOM 0 HB VAL A 18 8.919 -14.278 -5.460 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.754 -15.571 -7.413 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.724 -14.105 -7.132 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.351 -15.695 -6.637 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.739 -16.776 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.310 -16.906 -4.727 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.914 -16.198 -3.879 1.00 0.00 H new