USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 88 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+ -124:sc= 0 (180deg=-0.0392) USER MOD Single : A 15 HIS : no HD1:sc= -6.5! C(o=-6.5!,f=-7.4!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= -0.322 (180deg=-1.71!) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= -0.0393 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.242 0.501 2.834 1.00 0.00 N ATOM 200 CA GLY A 11 2.422 1.286 3.288 1.00 0.00 C ATOM 201 C GLY A 11 3.668 0.428 3.147 1.00 0.00 C ATOM 202 O GLY A 11 4.698 0.867 2.673 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.521 2.195 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.293 1.595 4.325 1.00 0.00 H new ATOM 206 N LYS A 12 3.571 -0.797 3.546 1.00 0.00 N ATOM 207 CA LYS A 12 4.738 -1.715 3.436 1.00 0.00 C ATOM 208 C LYS A 12 5.045 -1.983 1.962 1.00 0.00 C ATOM 209 O LYS A 12 6.070 -2.536 1.615 1.00 0.00 O ATOM 210 CB LYS A 12 4.307 -3.000 4.144 1.00 0.00 C ATOM 211 CG LYS A 12 3.295 -3.749 3.278 1.00 0.00 C ATOM 212 CD LYS A 12 2.432 -4.646 4.166 1.00 0.00 C ATOM 213 CE LYS A 12 2.384 -6.056 3.576 1.00 0.00 C ATOM 214 NZ LYS A 12 1.455 -5.957 2.417 1.00 0.00 N ATOM 0 H LYS A 12 2.730 -1.212 3.948 1.00 0.00 H new ATOM 0 HA LYS A 12 5.641 -1.298 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.175 -3.631 4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.867 -2.763 5.113 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.667 -3.040 2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.813 -4.349 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.841 -4.677 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.424 -4.238 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.374 -6.386 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.025 -6.779 4.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.687 -6.649 2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.054 -4.998 2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.974 -6.155 1.538 1.00 0.00 H new ATOM 228 N PHE A 13 4.162 -1.577 1.095 1.00 0.00 N ATOM 229 CA PHE A 13 4.382 -1.782 -0.363 1.00 0.00 C ATOM 230 C PHE A 13 5.450 -0.821 -0.858 1.00 0.00 C ATOM 231 O PHE A 13 6.446 -1.207 -1.435 1.00 0.00 O ATOM 232 CB PHE A 13 3.034 -1.461 -1.009 1.00 0.00 C ATOM 233 CG PHE A 13 2.995 -2.017 -2.412 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.491 -3.299 -2.669 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.468 -1.246 -3.455 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.460 -3.813 -3.971 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.435 -1.760 -4.757 1.00 0.00 C ATOM 238 CZ PHE A 13 2.933 -3.044 -5.014 1.00 0.00 C ATOM 0 H PHE A 13 3.289 -1.108 1.336 1.00 0.00 H new ATOM 0 HA PHE A 13 4.718 -2.791 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.225 -1.888 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.878 -0.382 -1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.898 -3.892 -1.864 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.087 -0.255 -3.255 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.843 -4.803 -4.170 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.026 -1.167 -5.562 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.910 -3.441 -6.018 1.00 0.00 H new ATOM 248 N LEU A 14 5.238 0.430 -0.623 1.00 0.00 N ATOM 249 CA LEU A 14 6.227 1.453 -1.061 1.00 0.00 C ATOM 250 C LEU A 14 7.440 1.441 -0.130 1.00 0.00 C ATOM 251 O LEU A 14 8.443 2.076 -0.390 1.00 0.00 O ATOM 252 CB LEU A 14 5.492 2.790 -0.967 1.00 0.00 C ATOM 253 CG LEU A 14 4.777 3.082 -2.289 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.779 3.000 -3.443 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.661 2.056 -2.505 1.00 0.00 C ATOM 0 H LEU A 14 4.417 0.799 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 14 6.595 1.265 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.770 2.762 -0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.198 3.589 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 14 4.347 4.083 -2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.269 3.208 -4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.571 3.733 -3.290 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.212 2.000 -3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.152 2.264 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.089 1.054 -2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.946 2.118 -1.685 1.00 0.00 H new ATOM 267 N HIS A 15 7.358 0.715 0.948 1.00 0.00 N ATOM 268 CA HIS A 15 8.509 0.656 1.893 1.00 0.00 C ATOM 269 C HIS A 15 9.716 0.030 1.199 1.00 0.00 C ATOM 270 O HIS A 15 10.830 0.098 1.679 1.00 0.00 O ATOM 271 CB HIS A 15 8.038 -0.221 3.053 1.00 0.00 C ATOM 272 CG HIS A 15 7.168 0.591 3.970 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.704 1.852 3.628 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.668 0.335 5.222 1.00 0.00 C ATOM 275 CE1 HIS A 15 5.961 2.303 4.655 1.00 0.00 C ATOM 276 NE2 HIS A 15 5.907 1.417 5.653 1.00 0.00 N ATOM 0 H HIS A 15 6.545 0.160 1.217 1.00 0.00 H new ATOM 0 HA HIS A 15 8.812 1.644 2.238 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.484 -1.079 2.673 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.896 -0.612 3.600 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.839 -0.569 5.787 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.468 3.264 4.671 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.414 1.513 6.541 1.00 0.00 H new ATOM 284 N SER A 16 9.499 -0.563 0.061 1.00 0.00 N ATOM 285 CA SER A 16 10.627 -1.182 -0.686 1.00 0.00 C ATOM 286 C SER A 16 11.437 -0.090 -1.376 1.00 0.00 C ATOM 287 O SER A 16 12.625 -0.214 -1.591 1.00 0.00 O ATOM 288 CB SER A 16 9.962 -2.095 -1.715 1.00 0.00 C ATOM 289 OG SER A 16 10.945 -2.584 -2.619 1.00 0.00 O ATOM 0 H SER A 16 8.586 -0.646 -0.386 1.00 0.00 H new ATOM 0 HA SER A 16 11.311 -1.734 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.468 -2.927 -1.213 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.192 -1.548 -2.259 1.00 0.00 H new ATOM 0 HG SER A 16 10.520 -3.171 -3.279 1.00 0.00 H new ATOM 295 N ALA A 17 10.788 0.982 -1.717 1.00 0.00 N ATOM 296 CA ALA A 17 11.495 2.107 -2.394 1.00 0.00 C ATOM 297 C ALA A 17 12.610 2.644 -1.501 1.00 0.00 C ATOM 298 O ALA A 17 13.470 3.382 -1.939 1.00 0.00 O ATOM 299 CB ALA A 17 10.430 3.181 -2.616 1.00 0.00 C ATOM 0 H ALA A 17 9.792 1.132 -1.557 1.00 0.00 H new ATOM 0 HA ALA A 17 11.956 1.793 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.879 4.042 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.632 2.779 -3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.019 3.490 -1.655 1.00 0.00 H new ATOM 305 N LYS A 18 12.606 2.275 -0.255 1.00 0.00 N ATOM 306 CA LYS A 18 13.673 2.761 0.658 1.00 0.00 C ATOM 307 C LYS A 18 14.991 2.088 0.295 1.00 0.00 C ATOM 308 O LYS A 18 16.058 2.527 0.674 1.00 0.00 O ATOM 309 CB LYS A 18 13.220 2.361 2.061 1.00 0.00 C ATOM 310 CG LYS A 18 14.284 2.785 3.073 1.00 0.00 C ATOM 311 CD LYS A 18 14.225 1.862 4.291 1.00 0.00 C ATOM 312 CE LYS A 18 15.133 0.651 4.056 1.00 0.00 C ATOM 313 NZ LYS A 18 16.516 1.204 3.979 1.00 0.00 N ATOM 0 H LYS A 18 11.913 1.660 0.171 1.00 0.00 H new ATOM 0 HA LYS A 18 13.829 3.838 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.267 2.835 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.062 1.284 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.273 2.741 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.120 3.818 3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.542 2.400 5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.200 1.534 4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.043 -0.071 4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.865 0.132 3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.180 0.543 4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.782 1.335 2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.552 2.120 4.470 1.00 0.00 H new ATOM 327 N LYS A 19 14.916 1.030 -0.455 1.00 0.00 N ATOM 328 CA LYS A 19 16.151 0.320 -0.877 1.00 0.00 C ATOM 329 C LYS A 19 16.797 1.081 -2.039 1.00 0.00 C ATOM 330 O LYS A 19 17.897 0.783 -2.460 1.00 0.00 O ATOM 331 CB LYS A 19 15.661 -1.066 -1.312 1.00 0.00 C ATOM 332 CG LYS A 19 16.645 -1.695 -2.302 1.00 0.00 C ATOM 333 CD LYS A 19 17.923 -2.098 -1.564 1.00 0.00 C ATOM 334 CE LYS A 19 17.893 -3.601 -1.276 1.00 0.00 C ATOM 335 NZ LYS A 19 17.530 -3.710 0.164 1.00 0.00 N ATOM 0 H LYS A 19 14.046 0.623 -0.797 1.00 0.00 H new ATOM 0 HA LYS A 19 16.905 0.247 -0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.552 -1.710 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.676 -0.983 -1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.194 -2.568 -2.774 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.879 -0.988 -3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.797 -1.850 -2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 19 18.009 -1.540 -0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.163 -4.109 -1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 19 18.861 -4.060 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.654 -4.693 0.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.144 -3.086 0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.538 -3.427 0.294 1.00 0.00 H new ATOM 349 N PHE A 20 16.114 2.065 -2.551 1.00 0.00 N ATOM 350 CA PHE A 20 16.666 2.861 -3.681 1.00 0.00 C ATOM 351 C PHE A 20 16.732 4.341 -3.293 1.00 0.00 C ATOM 352 O PHE A 20 16.993 5.193 -4.120 1.00 0.00 O ATOM 353 CB PHE A 20 15.679 2.647 -4.829 1.00 0.00 C ATOM 354 CG PHE A 20 15.565 1.170 -5.117 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.720 0.386 -5.212 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.305 0.584 -5.283 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.616 -0.986 -5.475 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.200 -0.789 -5.545 1.00 0.00 C ATOM 359 CZ PHE A 20 15.356 -1.572 -5.642 1.00 0.00 C ATOM 0 H PHE A 20 15.189 2.354 -2.232 1.00 0.00 H new ATOM 0 HA PHE A 20 17.677 2.558 -3.953 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.703 3.055 -4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.017 3.178 -5.719 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.692 0.839 -5.083 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.414 1.190 -5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.507 -1.591 -5.549 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.228 -1.242 -5.672 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.276 -2.630 -5.846 1.00 0.00 H new