USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 12 LYS NZ :NH3+ -100:sc= -0.0729 (180deg=-0.748) USER MOD Single : A 15 HIS : no HD1:sc= -0.0181 X(o=-0.018,f=-0.42) USER MOD Single : A 16 SER OG : rot 180:sc= 0.07 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -114:sc= -0.0121 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 0.297 -3.175 3.350 1.00 0.00 N ATOM 167 CA ILE A 10 -0.996 -2.430 3.363 1.00 0.00 C ATOM 168 C ILE A 10 -1.537 -2.275 1.941 1.00 0.00 C ATOM 169 O ILE A 10 -2.637 -1.801 1.733 1.00 0.00 O ATOM 170 CB ILE A 10 -0.666 -1.063 3.961 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.009 -1.251 5.322 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.956 -0.260 4.137 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.057 0.089 6.060 1.00 0.00 C ATOM 0 HA ILE A 10 -1.761 -2.952 3.938 1.00 0.00 H new ATOM 0 HB ILE A 10 0.008 -0.526 3.293 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.540 -1.984 5.913 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.018 -1.640 5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.722 0.715 4.564 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.437 -0.126 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.630 -0.796 4.805 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.538 -0.046 7.029 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.625 0.809 5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.957 0.460 6.207 1.00 0.00 H new ATOM 185 N GLY A 11 -0.777 -2.671 0.960 1.00 0.00 N ATOM 186 CA GLY A 11 -1.257 -2.543 -0.446 1.00 0.00 C ATOM 187 C GLY A 11 -2.679 -3.085 -0.535 1.00 0.00 C ATOM 188 O GLY A 11 -3.461 -2.685 -1.374 1.00 0.00 O ATOM 0 H GLY A 11 0.153 -3.077 1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.231 -1.499 -0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.601 -3.094 -1.120 1.00 0.00 H new ATOM 192 N LYS A 12 -3.016 -3.985 0.338 1.00 0.00 N ATOM 193 CA LYS A 12 -4.389 -4.557 0.334 1.00 0.00 C ATOM 194 C LYS A 12 -5.339 -3.586 1.030 1.00 0.00 C ATOM 195 O LYS A 12 -6.352 -3.196 0.484 1.00 0.00 O ATOM 196 CB LYS A 12 -4.272 -5.868 1.115 1.00 0.00 C ATOM 197 CG LYS A 12 -5.607 -6.609 1.078 1.00 0.00 C ATOM 198 CD LYS A 12 -5.856 -7.281 2.431 1.00 0.00 C ATOM 199 CE LYS A 12 -6.851 -8.430 2.255 1.00 0.00 C ATOM 200 NZ LYS A 12 -6.079 -9.506 1.573 1.00 0.00 N ATOM 0 H LYS A 12 -2.397 -4.353 1.060 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.780 -4.727 -0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.487 -6.490 0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.987 -5.664 2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.415 -5.913 0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.598 -7.357 0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.918 -7.657 2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.246 -6.554 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.236 -8.769 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.709 -8.121 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.298 -9.499 0.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.061 -9.343 1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.339 -10.429 1.977 1.00 0.00 H new ATOM 214 N PHE A 13 -5.008 -3.169 2.220 1.00 0.00 N ATOM 215 CA PHE A 13 -5.881 -2.196 2.926 1.00 0.00 C ATOM 216 C PHE A 13 -6.031 -0.967 2.054 1.00 0.00 C ATOM 217 O PHE A 13 -7.107 -0.441 1.852 1.00 0.00 O ATOM 218 CB PHE A 13 -5.130 -1.843 4.204 1.00 0.00 C ATOM 219 CG PHE A 13 -6.104 -1.302 5.223 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.392 0.068 5.257 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.722 -2.170 6.131 1.00 0.00 C ATOM 222 CE1 PHE A 13 -7.299 0.570 6.198 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.630 -1.668 7.072 1.00 0.00 C ATOM 224 CZ PHE A 13 -7.918 -0.298 7.106 1.00 0.00 C ATOM 0 H PHE A 13 -4.174 -3.459 2.731 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.875 -2.589 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.626 -2.725 4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.358 -1.103 3.993 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.914 0.738 4.557 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.499 -3.226 6.106 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.521 1.627 6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.108 -2.338 7.772 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.617 0.089 7.832 1.00 0.00 H new ATOM 234 N LEU A 14 -4.937 -0.525 1.528 1.00 0.00 N ATOM 235 CA LEU A 14 -4.949 0.666 0.641 1.00 0.00 C ATOM 236 C LEU A 14 -5.968 0.464 -0.469 1.00 0.00 C ATOM 237 O LEU A 14 -6.578 1.398 -0.952 1.00 0.00 O ATOM 238 CB LEU A 14 -3.536 0.747 0.068 1.00 0.00 C ATOM 239 CG LEU A 14 -2.705 1.726 0.895 1.00 0.00 C ATOM 240 CD1 LEU A 14 -1.256 1.240 0.954 1.00 0.00 C ATOM 241 CD2 LEU A 14 -2.755 3.109 0.243 1.00 0.00 C ATOM 0 H LEU A 14 -4.017 -0.941 1.674 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.222 1.580 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.071 -0.239 0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.572 1.072 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.108 1.785 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.662 1.938 1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.222 0.253 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.850 1.182 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.163 3.810 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.350 3.050 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.788 3.454 0.200 1.00 0.00 H new ATOM 253 N HIS A 15 -6.166 -0.755 -0.866 1.00 0.00 N ATOM 254 CA HIS A 15 -7.156 -1.033 -1.937 1.00 0.00 C ATOM 255 C HIS A 15 -8.557 -0.933 -1.359 1.00 0.00 C ATOM 256 O HIS A 15 -9.424 -0.269 -1.892 1.00 0.00 O ATOM 257 CB HIS A 15 -6.850 -2.456 -2.392 1.00 0.00 C ATOM 258 CG HIS A 15 -7.212 -2.608 -3.844 1.00 0.00 C ATOM 259 ND1 HIS A 15 -8.291 -1.947 -4.409 1.00 0.00 N ATOM 260 CD2 HIS A 15 -6.644 -3.337 -4.860 1.00 0.00 C ATOM 261 CE1 HIS A 15 -8.339 -2.289 -5.710 1.00 0.00 C ATOM 262 NE2 HIS A 15 -7.358 -3.133 -6.038 1.00 0.00 N ATOM 0 H HIS A 15 -5.685 -1.574 -0.495 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.099 -0.330 -2.768 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.793 -2.677 -2.245 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.411 -3.170 -1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.776 -3.972 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.081 -1.925 -6.405 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.172 -3.541 -6.954 1.00 0.00 H new ATOM 270 N SER A 16 -8.772 -1.572 -0.256 1.00 0.00 N ATOM 271 CA SER A 16 -10.108 -1.508 0.395 1.00 0.00 C ATOM 272 C SER A 16 -10.340 -0.095 0.917 1.00 0.00 C ATOM 273 O SER A 16 -11.454 0.321 1.164 1.00 0.00 O ATOM 274 CB SER A 16 -10.049 -2.514 1.542 1.00 0.00 C ATOM 275 OG SER A 16 -9.221 -3.607 1.166 1.00 0.00 O ATOM 0 H SER A 16 -8.079 -2.141 0.231 1.00 0.00 H new ATOM 0 HA SER A 16 -10.925 -1.742 -0.288 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.656 -2.037 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.051 -2.868 1.782 1.00 0.00 H new ATOM 0 HG SER A 16 -9.180 -4.254 1.901 1.00 0.00 H new ATOM 281 N ALA A 17 -9.285 0.652 1.063 1.00 0.00 N ATOM 282 CA ALA A 17 -9.422 2.054 1.541 1.00 0.00 C ATOM 283 C ALA A 17 -9.854 2.928 0.377 1.00 0.00 C ATOM 284 O ALA A 17 -10.598 3.876 0.529 1.00 0.00 O ATOM 285 CB ALA A 17 -8.034 2.457 2.026 1.00 0.00 C ATOM 0 H ALA A 17 -8.329 0.351 0.871 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.162 2.160 2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.061 3.483 2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.722 1.791 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.325 2.386 1.201 1.00 0.00 H new ATOM 291 N LYS A 18 -9.408 2.589 -0.793 1.00 0.00 N ATOM 292 CA LYS A 18 -9.808 3.368 -1.991 1.00 0.00 C ATOM 293 C LYS A 18 -11.248 3.007 -2.347 1.00 0.00 C ATOM 294 O LYS A 18 -11.895 3.665 -3.137 1.00 0.00 O ATOM 295 CB LYS A 18 -8.844 2.933 -3.097 1.00 0.00 C ATOM 296 CG LYS A 18 -7.470 3.566 -2.858 1.00 0.00 C ATOM 297 CD LYS A 18 -6.421 2.847 -3.710 1.00 0.00 C ATOM 298 CE LYS A 18 -5.227 3.775 -3.947 1.00 0.00 C ATOM 299 NZ LYS A 18 -5.472 4.384 -5.285 1.00 0.00 N ATOM 0 H LYS A 18 -8.782 1.804 -0.973 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.763 4.446 -1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.758 1.847 -3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.231 3.235 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.497 4.625 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.205 3.498 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.093 1.937 -3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.856 2.547 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.161 4.539 -3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.288 3.222 -3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.694 5.034 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.524 3.634 -6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.369 4.910 -5.268 1.00 0.00 H new ATOM 313 N LYS A 19 -11.754 1.963 -1.746 1.00 0.00 N ATOM 314 CA LYS A 19 -13.157 1.544 -2.020 1.00 0.00 C ATOM 315 C LYS A 19 -14.111 2.312 -1.113 1.00 0.00 C ATOM 316 O LYS A 19 -15.240 2.595 -1.463 1.00 0.00 O ATOM 317 CB LYS A 19 -13.202 0.052 -1.692 1.00 0.00 C ATOM 318 CG LYS A 19 -14.173 -0.651 -2.643 1.00 0.00 C ATOM 319 CD LYS A 19 -15.197 -1.450 -1.831 1.00 0.00 C ATOM 320 CE LYS A 19 -14.506 -2.638 -1.157 1.00 0.00 C ATOM 321 NZ LYS A 19 -14.333 -3.649 -2.237 1.00 0.00 N ATOM 0 H LYS A 19 -11.253 1.381 -1.075 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.454 1.742 -3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.206 -0.382 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.518 -0.095 -0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.682 0.083 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.626 -1.315 -3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.658 -0.810 -1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.996 -1.803 -2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.545 -2.346 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.109 -3.033 -0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.918 -4.483 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.626 -3.239 -3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.334 -3.932 -2.291 1.00 0.00 H new ATOM 335 N PHE A 20 -13.655 2.643 0.055 1.00 0.00 N ATOM 336 CA PHE A 20 -14.513 3.390 1.016 1.00 0.00 C ATOM 337 C PHE A 20 -14.169 4.881 0.989 1.00 0.00 C ATOM 338 O PHE A 20 -13.013 5.254 0.964 1.00 0.00 O ATOM 339 CB PHE A 20 -14.185 2.789 2.383 1.00 0.00 C ATOM 340 CG PHE A 20 -15.246 3.193 3.376 1.00 0.00 C ATOM 341 CD1 PHE A 20 -15.313 4.515 3.828 1.00 0.00 C ATOM 342 CD2 PHE A 20 -16.162 2.244 3.843 1.00 0.00 C ATOM 343 CE1 PHE A 20 -16.297 4.891 4.750 1.00 0.00 C ATOM 344 CE2 PHE A 20 -17.147 2.619 4.765 1.00 0.00 C ATOM 345 CZ PHE A 20 -17.215 3.942 5.218 1.00 0.00 C ATOM 0 H PHE A 20 -12.717 2.428 0.392 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.573 3.307 0.775 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.133 1.703 2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.207 3.134 2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.605 5.246 3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.109 1.224 3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.348 5.911 5.100 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.854 1.887 5.127 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.975 4.231 5.928 1.00 0.00 H new