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 -6.430 -13.154 -1.287 1.00 0.00 N ATOM 112 CA VAL A 8 -5.417 -13.492 -2.283 1.00 0.00 C ATOM 113 C VAL A 8 -3.984 -13.201 -1.839 1.00 0.00 C ATOM 114 O VAL A 8 -3.040 -13.628 -2.500 1.00 0.00 O ATOM 115 CB VAL A 8 -5.756 -12.835 -3.626 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.989 -13.492 -4.773 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.252 -12.950 -3.927 1.00 0.00 C ATOM 0 HA VAL A 8 -5.446 -14.575 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.470 -11.786 -3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.251 -13.004 -5.712 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.918 -13.392 -4.598 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.251 -14.549 -4.828 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.468 -12.477 -4.885 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.535 -14.002 -3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.821 -12.454 -3.141 1.00 0.00 H new ATOM 127 N LYS A 9 -3.793 -12.483 -0.726 1.00 0.00 N ATOM 128 CA LYS A 9 -2.452 -12.216 -0.218 1.00 0.00 C ATOM 129 C LYS A 9 -1.741 -13.517 0.154 1.00 0.00 C ATOM 130 O LYS A 9 -0.535 -13.522 0.386 1.00 0.00 O ATOM 131 CB LYS A 9 -2.497 -11.267 0.982 1.00 0.00 C ATOM 132 CG LYS A 9 -3.179 -9.944 0.623 1.00 0.00 C ATOM 133 CD LYS A 9 -3.060 -8.940 1.772 1.00 0.00 C ATOM 134 CE LYS A 9 -3.750 -9.454 3.038 1.00 0.00 C ATOM 135 NZ LYS A 9 -3.661 -8.468 4.130 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.546 -12.082 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.886 -11.731 -1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.032 -11.743 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.483 -11.072 1.332 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.725 -9.529 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.230 -10.122 0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.008 -8.748 1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.504 -7.990 1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.797 -9.669 2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.290 -10.391 3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.137 -8.843 4.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.662 -8.282 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.122 -7.583 3.837 1.00 0.00 H new ATOM 149 N LYS A 10 -2.486 -14.628 0.207 1.00 0.00 N ATOM 150 CA LYS A 10 -1.939 -15.957 0.437 1.00 0.00 C ATOM 151 C LYS A 10 -0.987 -16.340 -0.693 1.00 0.00 C ATOM 152 O LYS A 10 -0.021 -17.067 -0.468 1.00 0.00 O ATOM 153 CB LYS A 10 -3.119 -16.927 0.525 1.00 0.00 C ATOM 154 CG LYS A 10 -2.673 -18.389 0.580 1.00 0.00 C ATOM 155 CD LYS A 10 -3.888 -19.317 0.681 1.00 0.00 C ATOM 156 CE LYS A 10 -4.824 -19.138 -0.515 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.962 -20.077 -0.456 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.499 -14.621 0.089 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.363 -15.988 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.709 -16.697 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.770 -16.781 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.095 -18.633 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.018 -18.543 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.554 -20.353 0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.430 -19.111 1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.197 -18.114 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.269 -19.295 -1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.577 -19.929 -1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.606 -21.054 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.505 -19.910 0.415 1.00 0.00 H new ATOM 171 N LEU A 11 -1.252 -15.853 -1.911 1.00 0.00 N ATOM 172 CA LEU A 11 -0.391 -16.084 -3.059 1.00 0.00 C ATOM 173 C LEU A 11 0.710 -15.034 -3.094 1.00 0.00 C ATOM 174 O LEU A 11 1.854 -15.352 -3.409 1.00 0.00 O ATOM 175 CB LEU A 11 -1.219 -15.994 -4.347 1.00 0.00 C ATOM 176 CG LEU A 11 -1.856 -17.324 -4.761 1.00 0.00 C ATOM 177 CD1 LEU A 11 -0.770 -18.328 -5.136 1.00 0.00 C ATOM 178 CD2 LEU A 11 -2.732 -17.905 -3.655 1.00 0.00 C ATOM 0 H LEU A 11 -2.074 -15.287 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 11 0.055 -17.075 -2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.005 -15.251 -4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.580 -15.640 -5.156 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.493 -17.128 -5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.232 -19.271 -5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.184 -17.937 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.117 -18.495 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.164 -18.848 -3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.127 -18.079 -2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.532 -17.203 -3.418 1.00 0.00 H new ATOM 190 N THR A 12 0.374 -13.784 -2.774 1.00 0.00 N ATOM 191 CA THR A 12 1.350 -12.712 -2.842 1.00 0.00 C ATOM 192 C THR A 12 2.422 -12.745 -1.758 1.00 0.00 C ATOM 193 O THR A 12 3.531 -12.265 -1.983 1.00 0.00 O ATOM 194 CB THR A 12 0.697 -11.333 -2.985 1.00 0.00 C ATOM 195 OG1 THR A 12 0.414 -10.806 -1.708 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.588 -11.376 -3.806 1.00 0.00 C ATOM 0 H THR A 12 -0.556 -13.497 -2.469 1.00 0.00 H new ATOM 0 HA THR A 12 1.899 -12.906 -3.764 1.00 0.00 H new ATOM 0 HB THR A 12 1.406 -10.696 -3.514 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.002 -9.924 -1.803 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.009 -10.373 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.368 -11.748 -4.807 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.306 -12.038 -3.323 1.00 0.00 H new ATOM 204 N LYS A 13 2.113 -13.310 -0.585 1.00 0.00 N ATOM 205 CA LYS A 13 3.080 -13.411 0.497 1.00 0.00 C ATOM 206 C LYS A 13 4.260 -14.285 0.074 1.00 0.00 C ATOM 207 O LYS A 13 5.386 -14.054 0.516 1.00 0.00 O ATOM 208 CB LYS A 13 2.381 -13.972 1.739 1.00 0.00 C ATOM 209 CG LYS A 13 3.344 -14.205 2.911 1.00 0.00 C ATOM 210 CD LYS A 13 4.023 -12.906 3.355 1.00 0.00 C ATOM 211 CE LYS A 13 4.924 -13.184 4.559 1.00 0.00 C ATOM 212 NZ LYS A 13 5.600 -11.955 5.011 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.197 -13.703 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 13 3.476 -12.424 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.597 -13.282 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.894 -14.913 1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.798 -14.635 3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.103 -14.931 2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.611 -12.493 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.271 -12.161 3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.330 -13.597 5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.668 -13.936 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.205 -12.172 5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.185 -11.576 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.888 -11.248 5.285 1.00 0.00 H new ATOM 226 N ALA A 14 4.009 -15.281 -0.777 1.00 0.00 N ATOM 227 CA ALA A 14 5.063 -16.128 -1.306 1.00 0.00 C ATOM 228 C ALA A 14 5.838 -15.421 -2.417 1.00 0.00 C ATOM 229 O ALA A 14 7.011 -15.713 -2.630 1.00 0.00 O ATOM 230 CB ALA A 14 4.436 -17.410 -1.845 1.00 0.00 C ATOM 0 H ALA A 14 3.075 -15.517 -1.113 1.00 0.00 H new ATOM 0 HA ALA A 14 5.767 -16.358 -0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.217 -18.056 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.915 -17.927 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.727 -17.164 -2.636 1.00 0.00 H new ATOM 236 N ILE A 15 5.194 -14.488 -3.132 1.00 0.00 N ATOM 237 CA ILE A 15 5.838 -13.775 -4.224 1.00 0.00 C ATOM 238 C ILE A 15 6.734 -12.660 -3.697 1.00 0.00 C ATOM 239 O ILE A 15 7.816 -12.432 -4.236 1.00 0.00 O ATOM 240 CB ILE A 15 4.775 -13.242 -5.192 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.096 -14.427 -5.889 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.408 -12.310 -6.229 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.928 -13.975 -6.768 1.00 0.00 C ATOM 0 H ILE A 15 4.225 -14.215 -2.967 1.00 0.00 H new ATOM 0 HA ILE A 15 6.481 -14.466 -4.770 1.00 0.00 H new ATOM 0 HB ILE A 15 4.034 -12.671 -4.633 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.827 -14.957 -6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.736 -15.132 -5.140 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.637 -11.942 -6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.878 -11.467 -5.722 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.161 -12.856 -6.798 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.474 -14.844 -7.244 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.185 -13.468 -6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.293 -13.291 -7.534 1.00 0.00 H new ATOM 255 N LEU A 16 6.306 -11.954 -2.645 1.00 0.00 N ATOM 256 CA LEU A 16 7.119 -10.893 -2.065 1.00 0.00 C ATOM 257 C LEU A 16 8.370 -11.491 -1.415 1.00 0.00 C ATOM 258 O LEU A 16 9.352 -10.779 -1.206 1.00 0.00 O ATOM 259 CB LEU A 16 6.288 -10.111 -1.044 1.00 0.00 C ATOM 260 CG LEU A 16 5.583 -8.903 -1.674 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.558 -9.298 -2.738 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.854 -8.128 -0.578 1.00 0.00 C ATOM 0 H LEU A 16 5.408 -12.100 -2.185 1.00 0.00 H new ATOM 0 HA LEU A 16 7.440 -10.206 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.544 -10.773 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.935 -9.771 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 16 6.352 -8.301 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.093 -8.401 -3.146 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.057 -9.845 -3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.793 -9.931 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.349 -7.267 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.118 -8.776 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.573 -7.787 0.167 1.00 0.00 H new ATOM 274 N ALA A 17 8.348 -12.792 -1.097 1.00 0.00 N ATOM 275 CA ALA A 17 9.518 -13.475 -0.570 1.00 0.00 C ATOM 276 C ALA A 17 10.513 -13.769 -1.694 1.00 0.00 C ATOM 277 O ALA A 17 11.723 -13.778 -1.468 1.00 0.00 O ATOM 278 CB ALA A 17 9.077 -14.778 0.088 1.00 0.00 C ATOM 0 H ALA A 17 7.526 -13.387 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 17 10.008 -12.838 0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.948 -15.298 0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.383 -14.559 0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.584 -15.410 -0.651 1.00 0.00 H new ATOM 284 N VAL A 18 10.010 -14.007 -2.911 1.00 0.00 N ATOM 285 CA VAL A 18 10.854 -14.247 -4.074 1.00 0.00 C ATOM 286 C VAL A 18 11.450 -12.912 -4.517 1.00 0.00 C ATOM 287 O VAL A 18 12.557 -12.874 -5.048 1.00 0.00 O ATOM 288 CB VAL A 18 10.007 -14.865 -5.194 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.761 -14.888 -6.524 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.637 -16.303 -4.824 1.00 0.00 C ATOM 0 H VAL A 18 9.010 -14.037 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 18 11.661 -14.939 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 18 9.113 -14.251 -5.307 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.129 -15.333 -7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.021 -13.870 -6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.671 -15.478 -6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.035 -16.740 -5.621 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.546 -16.890 -4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.066 -16.304 -3.896 1.00 0.00 H new