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 -6.464 -13.063 -1.541 1.00 0.00 N ATOM 112 CA VAL A 8 -5.403 -13.370 -2.498 1.00 0.00 C ATOM 113 C VAL A 8 -3.990 -13.226 -1.935 1.00 0.00 C ATOM 114 O VAL A 8 -3.038 -13.732 -2.520 1.00 0.00 O ATOM 115 CB VAL A 8 -5.583 -12.524 -3.766 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.735 -13.059 -4.918 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.046 -12.503 -4.219 1.00 0.00 C ATOM 0 HA VAL A 8 -5.504 -14.428 -2.742 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.261 -11.514 -3.511 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.886 -12.437 -5.800 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.683 -13.038 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.030 -14.084 -5.142 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.139 -11.895 -5.119 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.376 -13.520 -4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.665 -12.079 -3.429 1.00 0.00 H new ATOM 127 N LYS A 9 -3.826 -12.538 -0.800 1.00 0.00 N ATOM 128 CA LYS A 9 -2.497 -12.300 -0.249 1.00 0.00 C ATOM 129 C LYS A 9 -1.806 -13.599 0.165 1.00 0.00 C ATOM 130 O LYS A 9 -0.602 -13.590 0.424 1.00 0.00 O ATOM 131 CB LYS A 9 -2.557 -11.334 0.937 1.00 0.00 C ATOM 132 CG LYS A 9 -3.160 -9.983 0.546 1.00 0.00 C ATOM 133 CD LYS A 9 -3.055 -8.982 1.700 1.00 0.00 C ATOM 134 CE LYS A 9 -3.830 -9.463 2.931 1.00 0.00 C ATOM 135 NZ LYS A 9 -3.756 -8.478 4.024 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.591 -12.142 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.904 -11.846 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.150 -11.778 1.737 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.553 -11.182 1.332 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.644 -9.590 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.206 -10.114 0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.007 -8.836 1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.442 -8.014 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.872 -9.636 2.663 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.425 -10.417 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.289 -8.829 4.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.762 -8.332 4.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.164 -7.576 3.706 1.00 0.00 H new ATOM 149 N LYS A 10 -2.540 -14.717 0.229 1.00 0.00 N ATOM 150 CA LYS A 10 -1.944 -16.012 0.541 1.00 0.00 C ATOM 151 C LYS A 10 -1.022 -16.446 -0.601 1.00 0.00 C ATOM 152 O LYS A 10 -0.116 -17.250 -0.393 1.00 0.00 O ATOM 153 CB LYS A 10 -3.053 -17.039 0.773 1.00 0.00 C ATOM 154 CG LYS A 10 -3.869 -17.307 -0.489 1.00 0.00 C ATOM 155 CD LYS A 10 -5.030 -18.236 -0.135 1.00 0.00 C ATOM 156 CE LYS A 10 -6.037 -18.203 -1.274 1.00 0.00 C ATOM 157 NZ LYS A 10 -7.179 -19.096 -1.016 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.547 -14.746 0.068 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.347 -15.936 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.613 -17.973 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.715 -16.683 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.246 -16.371 -0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.241 -17.762 -1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.668 -19.252 0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.500 -17.918 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.396 -17.183 -1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.547 -18.497 -2.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.845 -19.047 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.838 -20.073 -0.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.662 -18.799 -0.144 1.00 0.00 H new ATOM 171 N LEU A 11 -1.258 -15.914 -1.803 1.00 0.00 N ATOM 172 CA LEU A 11 -0.399 -16.149 -2.951 1.00 0.00 C ATOM 173 C LEU A 11 0.700 -15.102 -2.990 1.00 0.00 C ATOM 174 O LEU A 11 1.863 -15.433 -3.227 1.00 0.00 O ATOM 175 CB LEU A 11 -1.224 -16.039 -4.238 1.00 0.00 C ATOM 176 CG LEU A 11 -2.178 -17.212 -4.443 1.00 0.00 C ATOM 177 CD1 LEU A 11 -2.996 -16.941 -5.702 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.392 -18.509 -4.627 1.00 0.00 C ATOM 0 H LEU A 11 -2.054 -15.308 -2.001 1.00 0.00 H new ATOM 0 HA LEU A 11 0.038 -17.144 -2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.797 -15.112 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.548 -15.976 -5.091 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.826 -17.317 -3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.687 -17.767 -5.871 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.559 -16.016 -5.578 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.327 -16.847 -6.557 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.086 -19.337 -4.772 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.744 -18.421 -5.499 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.785 -18.695 -3.741 1.00 0.00 H new ATOM 190 N THR A 12 0.346 -13.837 -2.756 1.00 0.00 N ATOM 191 CA THR A 12 1.319 -12.763 -2.852 1.00 0.00 C ATOM 192 C THR A 12 2.383 -12.764 -1.762 1.00 0.00 C ATOM 193 O THR A 12 3.493 -12.289 -1.991 1.00 0.00 O ATOM 194 CB THR A 12 0.654 -11.392 -3.020 1.00 0.00 C ATOM 195 OG1 THR A 12 0.358 -10.849 -1.754 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.627 -11.464 -3.848 1.00 0.00 C ATOM 0 H THR A 12 -0.596 -13.540 -2.502 1.00 0.00 H new ATOM 0 HA THR A 12 1.871 -12.973 -3.768 1.00 0.00 H new ATOM 0 HB THR A 12 1.359 -10.755 -3.554 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.065 -9.972 -1.865 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.059 -10.467 -3.937 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.397 -11.850 -4.841 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.341 -12.126 -3.357 1.00 0.00 H new ATOM 204 N LYS A 13 2.067 -13.296 -0.577 1.00 0.00 N ATOM 205 CA LYS A 13 3.028 -13.350 0.514 1.00 0.00 C ATOM 206 C LYS A 13 4.231 -14.208 0.127 1.00 0.00 C ATOM 207 O LYS A 13 5.346 -13.962 0.585 1.00 0.00 O ATOM 208 CB LYS A 13 2.328 -13.895 1.765 1.00 0.00 C ATOM 209 CG LYS A 13 3.277 -14.065 2.959 1.00 0.00 C ATOM 210 CD LYS A 13 3.906 -12.728 3.367 1.00 0.00 C ATOM 211 CE LYS A 13 4.758 -12.931 4.619 1.00 0.00 C ATOM 212 NZ LYS A 13 5.374 -11.664 5.057 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.154 -13.693 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 13 3.403 -12.349 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.519 -13.220 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.873 -14.857 1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.730 -14.485 3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.063 -14.776 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.520 -12.339 2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.127 -11.990 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.140 -13.334 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.537 -13.666 4.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.946 -11.833 5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.982 -11.293 4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.628 -10.972 5.272 1.00 0.00 H new ATOM 226 N ALA A 14 4.011 -15.217 -0.723 1.00 0.00 N ATOM 227 CA ALA A 14 5.086 -16.058 -1.225 1.00 0.00 C ATOM 228 C ALA A 14 5.849 -15.350 -2.345 1.00 0.00 C ATOM 229 O ALA A 14 7.031 -15.621 -2.544 1.00 0.00 O ATOM 230 CB ALA A 14 4.492 -17.369 -1.742 1.00 0.00 C ATOM 0 H ALA A 14 3.087 -15.467 -1.076 1.00 0.00 H new ATOM 0 HA ALA A 14 5.787 -16.263 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.291 -18.006 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.975 -17.880 -0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.786 -17.157 -2.545 1.00 0.00 H new ATOM 236 N ILE A 15 5.186 -14.444 -3.073 1.00 0.00 N ATOM 237 CA ILE A 15 5.821 -13.716 -4.164 1.00 0.00 C ATOM 238 C ILE A 15 6.723 -12.609 -3.625 1.00 0.00 C ATOM 239 O ILE A 15 7.778 -12.344 -4.195 1.00 0.00 O ATOM 240 CB ILE A 15 4.742 -13.161 -5.106 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.042 -14.338 -5.796 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.357 -12.227 -6.154 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.851 -13.892 -6.644 1.00 0.00 C ATOM 0 H ILE A 15 4.207 -14.201 -2.921 1.00 0.00 H new ATOM 0 HA ILE A 15 6.456 -14.397 -4.731 1.00 0.00 H new ATOM 0 HB ILE A 15 4.022 -12.583 -4.527 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.758 -14.863 -6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.702 -15.048 -5.042 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.572 -11.848 -6.808 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.848 -11.392 -5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.089 -12.776 -6.746 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.390 -14.763 -7.111 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.120 -13.391 -6.009 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.192 -13.204 -7.417 1.00 0.00 H new ATOM 255 N LEU A 16 6.327 -11.953 -2.527 1.00 0.00 N ATOM 256 CA LEU A 16 7.160 -10.919 -1.922 1.00 0.00 C ATOM 257 C LEU A 16 8.432 -11.535 -1.332 1.00 0.00 C ATOM 258 O LEU A 16 9.390 -10.814 -1.064 1.00 0.00 O ATOM 259 CB LEU A 16 6.371 -10.185 -0.828 1.00 0.00 C ATOM 260 CG LEU A 16 5.611 -8.942 -1.322 1.00 0.00 C ATOM 261 CD1 LEU A 16 6.573 -7.880 -1.857 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.586 -9.272 -2.403 1.00 0.00 C ATOM 0 H LEU A 16 5.443 -12.121 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 16 7.447 -10.204 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.658 -10.879 -0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.060 -9.885 -0.038 1.00 0.00 H new ATOM 0 HG LEU A 16 5.079 -8.553 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.006 -7.014 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.257 -7.576 -1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.143 -8.292 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.079 -8.359 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.091 -9.717 -3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.854 -9.976 -2.007 1.00 0.00 H new ATOM 274 N ALA A 17 8.448 -12.856 -1.127 1.00 0.00 N ATOM 275 CA ALA A 17 9.641 -13.548 -0.661 1.00 0.00 C ATOM 276 C ALA A 17 10.572 -13.867 -1.828 1.00 0.00 C ATOM 277 O ALA A 17 11.770 -14.057 -1.627 1.00 0.00 O ATOM 278 CB ALA A 17 9.226 -14.834 0.049 1.00 0.00 C ATOM 0 H ALA A 17 7.643 -13.464 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 17 10.180 -12.903 0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.114 -15.358 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.588 -14.591 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.679 -15.472 -0.645 1.00 0.00 H new ATOM 284 N VAL A 18 10.028 -13.926 -3.048 1.00 0.00 N ATOM 285 CA VAL A 18 10.815 -14.205 -4.242 1.00 0.00 C ATOM 286 C VAL A 18 11.414 -12.899 -4.761 1.00 0.00 C ATOM 287 O VAL A 18 12.500 -12.910 -5.343 1.00 0.00 O ATOM 288 CB VAL A 18 9.904 -14.845 -5.299 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.593 -14.932 -6.660 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.524 -16.258 -4.860 1.00 0.00 C ATOM 0 H VAL A 18 9.035 -13.782 -3.230 1.00 0.00 H new ATOM 0 HA VAL A 18 11.627 -14.895 -4.013 1.00 0.00 H new ATOM 0 HB VAL A 18 9.019 -14.216 -5.394 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.917 -15.390 -7.382 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.859 -13.930 -6.998 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.495 -15.537 -6.573 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.877 -16.711 -5.611 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.426 -16.859 -4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.997 -16.214 -3.907 1.00 0.00 H new