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 -6.501 -13.360 -1.381 1.00 0.00 N ATOM 112 CA VAL A 8 -5.517 -13.560 -2.444 1.00 0.00 C ATOM 113 C VAL A 8 -4.102 -13.273 -1.934 1.00 0.00 C ATOM 114 O VAL A 8 -3.130 -13.682 -2.567 1.00 0.00 O ATOM 115 CB VAL A 8 -5.876 -12.651 -3.628 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.827 -12.698 -4.739 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.218 -13.074 -4.222 1.00 0.00 C ATOM 0 HA VAL A 8 -5.537 -14.599 -2.772 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.923 -11.634 -3.239 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.129 -12.038 -5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.865 -12.372 -4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.739 -13.718 -5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.465 -12.424 -5.061 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.154 -14.106 -4.568 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.994 -12.995 -3.461 1.00 0.00 H new ATOM 127 N LYS A 9 -3.960 -12.577 -0.801 1.00 0.00 N ATOM 128 CA LYS A 9 -2.642 -12.275 -0.248 1.00 0.00 C ATOM 129 C LYS A 9 -1.884 -13.548 0.134 1.00 0.00 C ATOM 130 O LYS A 9 -0.679 -13.487 0.370 1.00 0.00 O ATOM 131 CB LYS A 9 -2.772 -11.356 0.966 1.00 0.00 C ATOM 132 CG LYS A 9 -3.505 -10.057 0.616 1.00 0.00 C ATOM 133 CD LYS A 9 -3.647 -9.153 1.842 1.00 0.00 C ATOM 134 CE LYS A 9 -2.278 -8.740 2.386 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.408 -7.834 3.541 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.740 -12.215 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.069 -11.766 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.310 -11.875 1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.780 -11.122 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.961 -9.529 -0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.492 -10.290 0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.219 -8.264 1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.208 -9.674 2.618 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.719 -9.628 2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.706 -8.249 1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.462 -7.573 3.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.921 -6.976 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.933 -8.313 4.300 1.00 0.00 H new ATOM 149 N LYS A 10 -2.562 -14.699 0.199 1.00 0.00 N ATOM 150 CA LYS A 10 -1.896 -15.962 0.501 1.00 0.00 C ATOM 151 C LYS A 10 -0.964 -16.349 -0.646 1.00 0.00 C ATOM 152 O LYS A 10 -0.004 -17.086 -0.431 1.00 0.00 O ATOM 153 CB LYS A 10 -2.944 -17.051 0.737 1.00 0.00 C ATOM 154 CG LYS A 10 -3.699 -17.417 -0.537 1.00 0.00 C ATOM 155 CD LYS A 10 -4.839 -18.366 -0.173 1.00 0.00 C ATOM 156 CE LYS A 10 -5.801 -18.434 -1.353 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.908 -19.372 -1.091 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.567 -14.778 0.047 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.298 -15.850 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.456 -17.941 1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.653 -16.711 1.492 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.092 -16.520 -1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.027 -17.890 -1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.449 -19.358 0.056 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.357 -18.013 0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.203 -17.441 -1.554 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.261 -18.746 -2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.545 -19.396 -1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.524 -20.324 -0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.437 -19.059 -0.252 1.00 0.00 H new ATOM 171 N LEU A 11 -1.243 -15.853 -1.857 1.00 0.00 N ATOM 172 CA LEU A 11 -0.386 -16.056 -3.011 1.00 0.00 C ATOM 173 C LEU A 11 0.704 -14.994 -3.031 1.00 0.00 C ATOM 174 O LEU A 11 1.864 -15.293 -3.299 1.00 0.00 O ATOM 175 CB LEU A 11 -1.213 -15.922 -4.290 1.00 0.00 C ATOM 176 CG LEU A 11 -2.196 -17.076 -4.489 1.00 0.00 C ATOM 177 CD1 LEU A 11 -3.023 -16.775 -5.735 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.433 -18.381 -4.696 1.00 0.00 C ATOM 0 H LEU A 11 -2.076 -15.298 -2.056 1.00 0.00 H new ATOM 0 HA LEU A 11 0.059 -17.049 -2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.765 -14.982 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.541 -15.872 -5.147 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.836 -17.179 -3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.735 -17.583 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.563 -15.838 -5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.363 -16.688 -6.598 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.141 -19.198 -4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.798 -18.295 -5.578 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.815 -18.584 -3.822 1.00 0.00 H new ATOM 190 N THR A 12 0.328 -13.748 -2.741 1.00 0.00 N ATOM 191 CA THR A 12 1.274 -12.649 -2.815 1.00 0.00 C ATOM 192 C THR A 12 2.346 -12.660 -1.730 1.00 0.00 C ATOM 193 O THR A 12 3.440 -12.152 -1.948 1.00 0.00 O ATOM 194 CB THR A 12 0.575 -11.290 -2.939 1.00 0.00 C ATOM 195 OG1 THR A 12 0.278 -10.787 -1.657 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.716 -11.383 -3.748 1.00 0.00 C ATOM 0 H THR A 12 -0.615 -13.483 -2.457 1.00 0.00 H new ATOM 0 HA THR A 12 1.824 -12.815 -3.741 1.00 0.00 H new ATOM 0 HB THR A 12 1.257 -10.620 -3.462 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.167 -9.918 -1.742 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.178 -10.398 -3.811 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.491 -11.743 -4.752 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.402 -12.075 -3.260 1.00 0.00 H new ATOM 204 N LYS A 13 2.040 -13.238 -0.563 1.00 0.00 N ATOM 205 CA LYS A 13 3.000 -13.318 0.530 1.00 0.00 C ATOM 206 C LYS A 13 4.198 -14.182 0.130 1.00 0.00 C ATOM 207 O LYS A 13 5.309 -13.948 0.604 1.00 0.00 O ATOM 208 CB LYS A 13 2.288 -13.875 1.766 1.00 0.00 C ATOM 209 CG LYS A 13 3.254 -14.015 2.947 1.00 0.00 C ATOM 210 CD LYS A 13 2.493 -14.485 4.186 1.00 0.00 C ATOM 211 CE LYS A 13 3.462 -14.623 5.362 1.00 0.00 C ATOM 212 NZ LYS A 13 2.770 -15.095 6.572 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.133 -13.656 -0.357 1.00 0.00 H new ATOM 0 HA LYS A 13 3.387 -12.326 0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.465 -13.216 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.853 -14.847 1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.042 -14.727 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.739 -13.059 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.705 -13.774 4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.009 -15.441 3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.258 -15.320 5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.934 -13.661 5.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.453 -15.179 7.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.027 -14.416 6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.341 -16.024 6.386 1.00 0.00 H new ATOM 226 N ALA A 14 3.981 -15.171 -0.743 1.00 0.00 N ATOM 227 CA ALA A 14 5.053 -16.026 -1.228 1.00 0.00 C ATOM 228 C ALA A 14 5.847 -15.330 -2.334 1.00 0.00 C ATOM 229 O ALA A 14 7.033 -15.605 -2.509 1.00 0.00 O ATOM 230 CB ALA A 14 4.451 -17.328 -1.751 1.00 0.00 C ATOM 0 H ALA A 14 3.063 -15.395 -1.127 1.00 0.00 H new ATOM 0 HA ALA A 14 5.738 -16.239 -0.408 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.247 -17.976 -2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.916 -17.831 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.759 -17.108 -2.564 1.00 0.00 H new ATOM 236 N ILE A 15 5.207 -14.431 -3.086 1.00 0.00 N ATOM 237 CA ILE A 15 5.872 -13.720 -4.168 1.00 0.00 C ATOM 238 C ILE A 15 6.800 -12.644 -3.612 1.00 0.00 C ATOM 239 O ILE A 15 7.867 -12.399 -4.169 1.00 0.00 O ATOM 240 CB ILE A 15 4.820 -13.124 -5.109 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.085 -14.264 -5.828 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.471 -12.185 -6.131 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.894 -13.758 -6.643 1.00 0.00 C ATOM 0 H ILE A 15 4.226 -14.181 -2.961 1.00 0.00 H new ATOM 0 HA ILE A 15 6.488 -14.417 -4.736 1.00 0.00 H new ATOM 0 HB ILE A 15 4.109 -12.541 -4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.780 -14.784 -6.487 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.738 -14.991 -5.094 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.704 -11.774 -6.788 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.975 -11.372 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.197 -12.740 -6.724 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.405 -14.600 -7.134 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.184 -13.262 -5.981 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.242 -13.051 -7.396 1.00 0.00 H new ATOM 255 N LEU A 16 6.404 -11.997 -2.513 1.00 0.00 N ATOM 256 CA LEU A 16 7.228 -10.964 -1.894 1.00 0.00 C ATOM 257 C LEU A 16 8.507 -11.563 -1.298 1.00 0.00 C ATOM 258 O LEU A 16 9.438 -10.824 -0.985 1.00 0.00 O ATOM 259 CB LEU A 16 6.410 -10.250 -0.816 1.00 0.00 C ATOM 260 CG LEU A 16 5.264 -9.429 -1.415 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.345 -8.952 -0.294 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.790 -8.211 -2.173 1.00 0.00 C ATOM 0 H LEU A 16 5.519 -12.172 -2.037 1.00 0.00 H new ATOM 0 HA LEU A 16 7.530 -10.245 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.004 -10.986 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.063 -9.594 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 16 4.720 -10.065 -2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.528 -8.367 -0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.938 -9.814 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.911 -8.333 0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.952 -7.650 -2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.353 -7.574 -1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.441 -8.540 -2.983 1.00 0.00 H new ATOM 274 N ALA A 17 8.557 -12.888 -1.138 1.00 0.00 N ATOM 275 CA ALA A 17 9.755 -13.571 -0.673 1.00 0.00 C ATOM 276 C ALA A 17 10.675 -13.893 -1.851 1.00 0.00 C ATOM 277 O ALA A 17 11.879 -14.070 -1.663 1.00 0.00 O ATOM 278 CB ALA A 17 9.348 -14.855 0.042 1.00 0.00 C ATOM 0 H ALA A 17 7.771 -13.509 -1.327 1.00 0.00 H new ATOM 0 HA ALA A 17 10.297 -12.924 0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.240 -15.374 0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.710 -14.612 0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.803 -15.499 -0.648 1.00 0.00 H new ATOM 284 N VAL A 18 10.115 -13.973 -3.061 1.00 0.00 N ATOM 285 CA VAL A 18 10.883 -14.288 -4.260 1.00 0.00 C ATOM 286 C VAL A 18 11.488 -13.005 -4.819 1.00 0.00 C ATOM 287 O VAL A 18 12.585 -13.027 -5.375 1.00 0.00 O ATOM 288 CB VAL A 18 9.950 -14.941 -5.287 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.626 -15.077 -6.652 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.552 -16.338 -4.809 1.00 0.00 C ATOM 0 H VAL A 18 9.121 -13.821 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 18 11.692 -14.980 -4.025 1.00 0.00 H new ATOM 0 HB VAL A 18 9.073 -14.301 -5.387 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.936 -15.544 -7.355 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.906 -14.090 -7.019 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.519 -15.695 -6.556 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.889 -16.798 -5.542 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.446 -16.951 -4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.037 -16.262 -3.851 1.00 0.00 H new