USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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 Set 1.1: A 15 HIS : no HD1:sc= -0.99 X(o=-0.99,f=-1.2!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.452) USER MOD Single : A 16 SER OG : rot -28:sc= 0.24 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.866 1.255 2.500 1.00 0.00 N ATOM 200 CA GLY A 11 3.049 1.591 3.336 1.00 0.00 C ATOM 201 C GLY A 11 4.035 0.434 3.268 1.00 0.00 C ATOM 202 O GLY A 11 5.224 0.612 3.096 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.517 2.508 2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.745 1.769 4.368 1.00 0.00 H new ATOM 206 N LYS A 12 3.530 -0.752 3.388 1.00 0.00 N ATOM 207 CA LYS A 12 4.401 -1.959 3.318 1.00 0.00 C ATOM 208 C LYS A 12 4.869 -2.154 1.875 1.00 0.00 C ATOM 209 O LYS A 12 5.837 -2.835 1.602 1.00 0.00 O ATOM 210 CB LYS A 12 3.505 -3.114 3.791 1.00 0.00 C ATOM 211 CG LYS A 12 3.861 -4.414 3.059 1.00 0.00 C ATOM 212 CD LYS A 12 2.896 -4.620 1.889 1.00 0.00 C ATOM 213 CE LYS A 12 2.728 -6.117 1.622 1.00 0.00 C ATOM 214 NZ LYS A 12 4.093 -6.597 1.265 1.00 0.00 N ATOM 0 H LYS A 12 2.539 -0.945 3.534 1.00 0.00 H new ATOM 0 HA LYS A 12 5.299 -1.887 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.620 -3.253 4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.459 -2.865 3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.887 -4.370 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.803 -5.259 3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.930 -4.170 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.277 -4.122 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.344 -6.635 2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.021 -6.297 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.018 -7.462 0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.588 -5.863 0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.627 -6.802 2.134 1.00 0.00 H new ATOM 228 N PHE A 13 4.182 -1.544 0.956 1.00 0.00 N ATOM 229 CA PHE A 13 4.562 -1.657 -0.477 1.00 0.00 C ATOM 230 C PHE A 13 5.720 -0.720 -0.773 1.00 0.00 C ATOM 231 O PHE A 13 6.797 -1.126 -1.164 1.00 0.00 O ATOM 232 CB PHE A 13 3.321 -1.210 -1.245 1.00 0.00 C ATOM 233 CG PHE A 13 3.576 -1.326 -2.725 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.672 -2.586 -3.323 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.721 -0.169 -3.497 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.913 -2.690 -4.698 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.962 -0.271 -4.871 1.00 0.00 C ATOM 238 CZ PHE A 13 4.058 -1.531 -5.472 1.00 0.00 C ATOM 0 H PHE A 13 3.363 -0.964 1.138 1.00 0.00 H new ATOM 0 HA PHE A 13 4.875 -2.665 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.466 -1.824 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.073 -0.180 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.560 -3.478 -2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.647 0.803 -3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.987 -3.663 -5.162 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.074 0.622 -5.468 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.244 -1.610 -6.533 1.00 0.00 H new ATOM 248 N LEU A 14 5.485 0.534 -0.585 1.00 0.00 N ATOM 249 CA LEU A 14 6.547 1.547 -0.845 1.00 0.00 C ATOM 250 C LEU A 14 7.749 1.302 0.066 1.00 0.00 C ATOM 251 O LEU A 14 8.816 1.847 -0.137 1.00 0.00 O ATOM 252 CB LEU A 14 5.900 2.895 -0.534 1.00 0.00 C ATOM 253 CG LEU A 14 6.686 4.006 -1.231 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.674 3.771 -2.744 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.042 5.359 -0.922 1.00 0.00 C ATOM 0 H LEU A 14 4.596 0.914 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 14 6.915 1.502 -1.870 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.864 2.900 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.885 3.065 0.543 1.00 0.00 H new ATOM 0 HG LEU A 14 7.715 4.001 -0.871 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.235 4.564 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.133 2.808 -2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.645 3.774 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.603 6.151 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.013 5.363 -1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.051 5.529 0.155 1.00 0.00 H new ATOM 267 N HIS A 15 7.585 0.482 1.064 1.00 0.00 N ATOM 268 CA HIS A 15 8.722 0.195 1.988 1.00 0.00 C ATOM 269 C HIS A 15 9.921 -0.296 1.187 1.00 0.00 C ATOM 270 O HIS A 15 11.061 -0.090 1.553 1.00 0.00 O ATOM 271 CB HIS A 15 8.215 -0.904 2.925 1.00 0.00 C ATOM 272 CG HIS A 15 7.852 -0.334 4.277 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.067 0.996 4.628 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.290 -0.921 5.384 1.00 0.00 C ATOM 275 CE1 HIS A 15 7.643 1.155 5.894 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.160 0.019 6.402 1.00 0.00 N ATOM 0 H HIS A 15 6.715 -0.003 1.282 1.00 0.00 H new ATOM 0 HA HIS A 15 9.040 1.078 2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.344 -1.390 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.982 -1.670 3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.993 -1.957 5.454 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.688 2.089 6.435 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.778 -0.128 7.336 1.00 0.00 H new ATOM 284 N SER A 16 9.663 -0.931 0.086 1.00 0.00 N ATOM 285 CA SER A 16 10.774 -1.433 -0.768 1.00 0.00 C ATOM 286 C SER A 16 11.398 -0.266 -1.519 1.00 0.00 C ATOM 287 O SER A 16 12.561 -0.276 -1.871 1.00 0.00 O ATOM 288 CB SER A 16 10.113 -2.405 -1.742 1.00 0.00 C ATOM 289 OG SER A 16 11.118 -3.066 -2.502 1.00 0.00 O ATOM 0 H SER A 16 8.725 -1.127 -0.265 1.00 0.00 H new ATOM 0 HA SER A 16 11.566 -1.914 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.515 -3.135 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.434 -1.868 -2.405 1.00 0.00 H new ATOM 0 HG SER A 16 11.906 -2.488 -2.575 1.00 0.00 H new ATOM 295 N ALA A 17 10.620 0.742 -1.759 1.00 0.00 N ATOM 296 CA ALA A 17 11.131 1.936 -2.487 1.00 0.00 C ATOM 297 C ALA A 17 12.194 2.648 -1.653 1.00 0.00 C ATOM 298 O ALA A 17 13.026 3.367 -2.169 1.00 0.00 O ATOM 299 CB ALA A 17 9.906 2.829 -2.685 1.00 0.00 C ATOM 0 H ALA A 17 9.640 0.795 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 17 11.601 1.676 -3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.198 3.735 -3.217 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.155 2.293 -3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.490 3.097 -1.714 1.00 0.00 H new ATOM 305 N LYS A 18 12.176 2.443 -0.371 1.00 0.00 N ATOM 306 CA LYS A 18 13.192 3.102 0.500 1.00 0.00 C ATOM 307 C LYS A 18 14.546 2.418 0.318 1.00 0.00 C ATOM 308 O LYS A 18 15.576 2.932 0.705 1.00 0.00 O ATOM 309 CB LYS A 18 12.676 2.923 1.929 1.00 0.00 C ATOM 310 CG LYS A 18 12.325 4.293 2.518 1.00 0.00 C ATOM 311 CD LYS A 18 11.954 4.138 3.994 1.00 0.00 C ATOM 312 CE LYS A 18 10.604 3.428 4.113 1.00 0.00 C ATOM 313 NZ LYS A 18 10.057 3.862 5.430 1.00 0.00 N ATOM 0 H LYS A 18 11.504 1.849 0.116 1.00 0.00 H new ATOM 0 HA LYS A 18 13.330 4.156 0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.798 2.278 1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.433 2.434 2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.171 4.972 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.494 4.734 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.723 3.568 4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.905 5.117 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.937 3.707 3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.722 2.345 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.130 3.416 5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.709 3.577 6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.949 4.896 5.437 1.00 0.00 H new ATOM 327 N LYS A 19 14.545 1.263 -0.279 1.00 0.00 N ATOM 328 CA LYS A 19 15.822 0.531 -0.506 1.00 0.00 C ATOM 329 C LYS A 19 16.472 1.007 -1.800 1.00 0.00 C ATOM 330 O LYS A 19 17.663 0.874 -2.005 1.00 0.00 O ATOM 331 CB LYS A 19 15.412 -0.936 -0.612 1.00 0.00 C ATOM 332 CG LYS A 19 14.469 -1.274 0.541 1.00 0.00 C ATOM 333 CD LYS A 19 15.223 -1.162 1.869 1.00 0.00 C ATOM 334 CE LYS A 19 14.478 -0.204 2.803 1.00 0.00 C ATOM 335 NZ LYS A 19 15.546 0.513 3.557 1.00 0.00 N ATOM 0 H LYS A 19 13.710 0.789 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 19 16.549 0.694 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.920 -1.121 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.293 -1.577 -0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.616 -0.596 0.537 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.075 -2.283 0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.310 -2.144 2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.236 -0.801 1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.858 0.493 2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.816 -0.747 3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.111 1.188 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.116 -0.175 4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.157 1.027 2.890 1.00 0.00 H new ATOM 349 N PHE A 20 15.688 1.566 -2.669 1.00 0.00 N ATOM 350 CA PHE A 20 16.235 2.067 -3.964 1.00 0.00 C ATOM 351 C PHE A 20 16.296 3.597 -3.951 1.00 0.00 C ATOM 352 O PHE A 20 17.361 4.179 -3.991 1.00 0.00 O ATOM 353 CB PHE A 20 15.255 1.573 -5.033 1.00 0.00 C ATOM 354 CG PHE A 20 14.851 0.148 -4.733 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.825 -0.856 -4.654 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.501 -0.168 -4.532 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.447 -2.175 -4.374 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.126 -1.487 -4.251 1.00 0.00 C ATOM 359 CZ PHE A 20 14.098 -2.491 -4.173 1.00 0.00 C ATOM 0 H PHE A 20 14.685 1.701 -2.543 1.00 0.00 H new ATOM 0 HA PHE A 20 17.248 1.710 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.374 2.214 -5.056 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.717 1.631 -6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.866 -0.613 -4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.750 0.606 -4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.197 -2.950 -4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.085 -1.730 -4.094 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.808 -3.509 -3.958 1.00 0.00 H new