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 -6.438 -13.142 -1.663 1.00 0.00 N ATOM 112 CA VAL A 8 -5.377 -13.482 -2.609 1.00 0.00 C ATOM 113 C VAL A 8 -3.992 -13.274 -1.997 1.00 0.00 C ATOM 114 O VAL A 8 -3.013 -13.787 -2.536 1.00 0.00 O ATOM 115 CB VAL A 8 -5.551 -12.623 -3.870 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.425 -12.827 -4.881 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.866 -12.974 -4.568 1.00 0.00 C ATOM 0 HA VAL A 8 -5.453 -14.538 -2.867 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.541 -11.586 -3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.599 -12.195 -5.752 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.472 -12.559 -4.424 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.398 -13.872 -5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.979 -12.359 -5.461 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.858 -14.027 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.699 -12.787 -3.890 1.00 0.00 H new ATOM 127 N LYS A 9 -3.872 -12.540 -0.883 1.00 0.00 N ATOM 128 CA LYS A 9 -2.562 -12.276 -0.296 1.00 0.00 C ATOM 129 C LYS A 9 -1.847 -13.560 0.128 1.00 0.00 C ATOM 130 O LYS A 9 -0.646 -13.529 0.379 1.00 0.00 O ATOM 131 CB LYS A 9 -2.677 -11.315 0.892 1.00 0.00 C ATOM 132 CG LYS A 9 -3.208 -9.950 0.461 1.00 0.00 C ATOM 133 CD LYS A 9 -3.314 -8.982 1.643 1.00 0.00 C ATOM 134 CE LYS A 9 -1.936 -8.663 2.224 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.037 -7.694 3.330 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.657 -12.126 -0.380 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.959 -11.806 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.340 -11.743 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.700 -11.195 1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.549 -9.527 -0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.189 -10.070 0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.797 -8.060 1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.946 -9.418 2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.468 -9.580 2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.292 -8.261 1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.088 -7.496 3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.463 -6.812 2.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.632 -8.090 4.085 1.00 0.00 H new ATOM 149 N LYS A 10 -2.556 -14.692 0.212 1.00 0.00 N ATOM 150 CA LYS A 10 -1.921 -15.965 0.534 1.00 0.00 C ATOM 151 C LYS A 10 -0.967 -16.378 -0.585 1.00 0.00 C ATOM 152 O LYS A 10 -0.043 -17.153 -0.354 1.00 0.00 O ATOM 153 CB LYS A 10 -2.996 -17.035 0.762 1.00 0.00 C ATOM 154 CG LYS A 10 -3.787 -17.333 -0.507 1.00 0.00 C ATOM 155 CD LYS A 10 -4.914 -18.305 -0.161 1.00 0.00 C ATOM 156 CE LYS A 10 -5.922 -18.290 -1.302 1.00 0.00 C ATOM 157 NZ LYS A 10 -7.044 -19.213 -1.045 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.563 -14.748 0.062 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.339 -15.857 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.525 -17.951 1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.678 -16.702 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.196 -16.412 -0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.135 -17.764 -1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.518 -19.310 -0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.393 -18.014 0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.305 -17.279 -1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.425 -18.569 -2.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.712 -19.178 -1.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.680 -20.182 -0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.532 -18.931 -0.171 1.00 0.00 H new ATOM 171 N LEU A 11 -1.189 -15.858 -1.798 1.00 0.00 N ATOM 172 CA LEU A 11 -0.291 -16.068 -2.921 1.00 0.00 C ATOM 173 C LEU A 11 0.780 -14.991 -2.937 1.00 0.00 C ATOM 174 O LEU A 11 1.946 -15.278 -3.203 1.00 0.00 O ATOM 175 CB LEU A 11 -1.086 -15.979 -4.228 1.00 0.00 C ATOM 176 CG LEU A 11 -2.033 -17.157 -4.427 1.00 0.00 C ATOM 177 CD1 LEU A 11 -2.799 -16.915 -5.724 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.253 -18.464 -4.538 1.00 0.00 C ATOM 0 H LEU A 11 -2.000 -15.280 -2.021 1.00 0.00 H new ATOM 0 HA LEU A 11 0.174 -17.049 -2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.660 -15.052 -4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.392 -15.931 -5.067 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.710 -17.237 -3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.488 -17.741 -5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.360 -15.984 -5.647 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.096 -16.847 -6.554 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.948 -19.292 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.574 -18.411 -5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.679 -18.624 -3.625 1.00 0.00 H new ATOM 190 N THR A 12 0.397 -13.745 -2.646 1.00 0.00 N ATOM 191 CA THR A 12 1.339 -12.642 -2.724 1.00 0.00 C ATOM 192 C THR A 12 2.434 -12.655 -1.662 1.00 0.00 C ATOM 193 O THR A 12 3.545 -12.200 -1.924 1.00 0.00 O ATOM 194 CB THR A 12 0.644 -11.283 -2.843 1.00 0.00 C ATOM 195 OG1 THR A 12 0.389 -10.765 -1.554 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.667 -11.350 -3.627 1.00 0.00 C ATOM 0 H THR A 12 -0.546 -13.484 -2.359 1.00 0.00 H new ATOM 0 HA THR A 12 1.874 -12.809 -3.659 1.00 0.00 H new ATOM 0 HB THR A 12 1.320 -10.630 -3.395 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.054 -9.895 -1.633 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.112 -10.356 -3.677 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.469 -11.710 -4.637 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.355 -12.031 -3.127 1.00 0.00 H new ATOM 204 N LYS A 13 2.145 -13.176 -0.465 1.00 0.00 N ATOM 205 CA LYS A 13 3.154 -13.277 0.585 1.00 0.00 C ATOM 206 C LYS A 13 4.291 -14.209 0.175 1.00 0.00 C ATOM 207 O LYS A 13 5.412 -14.058 0.655 1.00 0.00 O ATOM 208 CB LYS A 13 2.509 -13.760 1.887 1.00 0.00 C ATOM 209 CG LYS A 13 1.655 -12.664 2.524 1.00 0.00 C ATOM 210 CD LYS A 13 0.978 -13.208 3.783 1.00 0.00 C ATOM 211 CE LYS A 13 0.134 -12.113 4.437 1.00 0.00 C ATOM 212 NZ LYS A 13 -0.518 -12.604 5.663 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.225 -13.531 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 13 3.579 -12.286 0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.891 -14.635 1.686 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.285 -14.072 2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.277 -11.805 2.776 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.903 -12.317 1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.348 -14.060 3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.731 -13.566 4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.765 -11.257 4.676 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.623 -11.765 3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.084 -11.840 6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.138 -13.405 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.207 -12.914 6.342 1.00 0.00 H new ATOM 226 N ALA A 14 4.005 -15.168 -0.710 1.00 0.00 N ATOM 227 CA ALA A 14 5.026 -16.065 -1.232 1.00 0.00 C ATOM 228 C ALA A 14 5.771 -15.433 -2.405 1.00 0.00 C ATOM 229 O ALA A 14 6.905 -15.816 -2.692 1.00 0.00 O ATOM 230 CB ALA A 14 4.362 -17.371 -1.666 1.00 0.00 C ATOM 0 H ALA A 14 3.069 -15.339 -1.078 1.00 0.00 H new ATOM 0 HA ALA A 14 5.757 -16.263 -0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.118 -18.051 -2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.870 -17.831 -0.809 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.623 -17.164 -2.440 1.00 0.00 H new ATOM 236 N ILE A 15 5.152 -14.465 -3.089 1.00 0.00 N ATOM 237 CA ILE A 15 5.783 -13.794 -4.216 1.00 0.00 C ATOM 238 C ILE A 15 6.731 -12.701 -3.734 1.00 0.00 C ATOM 239 O ILE A 15 7.796 -12.522 -4.324 1.00 0.00 O ATOM 240 CB ILE A 15 4.709 -13.219 -5.143 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.046 -14.388 -5.880 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.315 -12.223 -6.139 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.873 -13.921 -6.743 1.00 0.00 C ATOM 0 H ILE A 15 4.212 -14.132 -2.876 1.00 0.00 H new ATOM 0 HA ILE A 15 6.374 -14.520 -4.774 1.00 0.00 H new ATOM 0 HB ILE A 15 3.968 -12.674 -4.558 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.784 -14.887 -6.508 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.695 -15.123 -5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.529 -11.831 -6.785 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.781 -11.402 -5.594 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.066 -12.728 -6.747 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.430 -14.779 -7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.123 -13.445 -6.111 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.229 -13.206 -7.485 1.00 0.00 H new ATOM 255 N LEU A 16 6.364 -11.974 -2.676 1.00 0.00 N ATOM 256 CA LEU A 16 7.206 -10.910 -2.139 1.00 0.00 C ATOM 257 C LEU A 16 8.486 -11.495 -1.538 1.00 0.00 C ATOM 258 O LEU A 16 9.462 -10.766 -1.351 1.00 0.00 O ATOM 259 CB LEU A 16 6.420 -10.118 -1.088 1.00 0.00 C ATOM 260 CG LEU A 16 5.732 -8.889 -1.695 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.689 -9.258 -2.753 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.033 -8.105 -0.586 1.00 0.00 C ATOM 0 H LEU A 16 5.485 -12.106 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 16 7.493 -10.235 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.671 -10.765 -0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.095 -9.801 -0.293 1.00 0.00 H new ATOM 0 HG LEU A 16 6.507 -8.295 -2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.234 -8.350 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.171 -9.805 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.918 -9.883 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.542 -7.230 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.289 -8.740 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.768 -7.785 0.152 1.00 0.00 H new ATOM 274 N ALA A 17 8.492 -12.796 -1.235 1.00 0.00 N ATOM 275 CA ALA A 17 9.683 -13.477 -0.755 1.00 0.00 C ATOM 276 C ALA A 17 10.607 -13.835 -1.918 1.00 0.00 C ATOM 277 O ALA A 17 11.799 -14.056 -1.712 1.00 0.00 O ATOM 278 CB ALA A 17 9.258 -14.746 -0.020 1.00 0.00 C ATOM 0 H ALA A 17 7.673 -13.398 -1.317 1.00 0.00 H new ATOM 0 HA ALA A 17 10.228 -12.817 -0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.142 -15.268 0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.618 -14.482 0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.710 -15.396 -0.703 1.00 0.00 H new ATOM 284 N VAL A 18 10.063 -13.892 -3.138 1.00 0.00 N ATOM 285 CA VAL A 18 10.822 -14.245 -4.329 1.00 0.00 C ATOM 286 C VAL A 18 11.227 -12.991 -5.101 1.00 0.00 C ATOM 287 O VAL A 18 12.380 -12.567 -5.013 1.00 0.00 O ATOM 288 CB VAL A 18 10.023 -15.232 -5.195 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.804 -15.617 -6.452 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.738 -16.507 -4.404 1.00 0.00 C ATOM 0 H VAL A 18 9.080 -13.693 -3.322 1.00 0.00 H new ATOM 0 HA VAL A 18 11.743 -14.745 -4.031 1.00 0.00 H new ATOM 0 HB VAL A 18 9.092 -14.742 -5.481 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.215 -16.316 -7.046 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.009 -14.723 -7.041 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.745 -16.087 -6.166 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.171 -17.201 -5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.680 -16.970 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.159 -16.261 -3.514 1.00 0.00 H new