USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.254 -1.015 -1.787 1.00 10.00 N ATOM 236 CA VAL A 15 -1.035 -0.158 -1.661 1.00 10.00 C ATOM 237 C VAL A 15 -0.268 -0.544 -0.392 1.00 10.00 C ATOM 238 O VAL A 15 0.945 -0.528 -0.368 1.00 10.00 O ATOM 239 CB VAL A 15 -1.550 1.285 -1.561 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.371 2.236 -1.330 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.263 1.671 -2.861 1.00 10.00 C ATOM 0 HA VAL A 15 -0.356 -0.278 -2.506 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.249 1.358 -0.728 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.738 3.260 -1.259 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.137 1.968 -0.404 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.328 2.158 -2.163 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.627 2.696 -2.786 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.566 1.594 -3.695 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.104 0.998 -3.028 1.00 10.00 H new ATOM 251 N LEU A 16 -0.973 -0.898 0.660 1.00 10.00 N ATOM 252 CA LEU A 16 -0.289 -1.300 1.929 1.00 10.00 C ATOM 253 C LEU A 16 0.642 -2.490 1.662 1.00 10.00 C ATOM 254 O LEU A 16 1.749 -2.544 2.164 1.00 10.00 O ATOM 255 CB LEU A 16 -1.418 -1.702 2.889 1.00 10.00 C ATOM 256 CG LEU A 16 -1.277 -0.946 4.216 1.00 10.00 C ATOM 257 CD1 LEU A 16 0.121 -1.173 4.797 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.498 0.552 3.983 1.00 10.00 C ATOM 0 H LEU A 16 -1.992 -0.925 0.692 1.00 10.00 H new ATOM 0 HA LEU A 16 0.322 -0.498 2.343 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.385 -1.482 2.437 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.387 -2.777 3.069 1.00 10.00 H new ATOM 0 HG LEU A 16 -2.023 -1.317 4.919 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.215 -0.634 5.739 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.274 -2.238 4.972 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.871 -0.809 4.094 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.397 1.086 4.928 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.757 0.923 3.275 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.498 0.714 3.580 1.00 10.00 H new ATOM 270 N SER A 17 0.205 -3.431 0.857 1.00 10.00 N ATOM 271 CA SER A 17 1.065 -4.609 0.531 1.00 10.00 C ATOM 272 C SER A 17 2.356 -4.129 -0.139 1.00 10.00 C ATOM 273 O SER A 17 3.441 -4.575 0.189 1.00 10.00 O ATOM 274 CB SER A 17 0.236 -5.457 -0.438 1.00 10.00 C ATOM 275 OG SER A 17 0.757 -6.779 -0.471 1.00 10.00 O ATOM 0 H SER A 17 -0.713 -3.432 0.412 1.00 10.00 H new ATOM 0 HA SER A 17 1.349 -5.178 1.416 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.808 -5.473 -0.124 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.262 -5.019 -1.436 1.00 10.00 H new ATOM 0 HG SER A 17 0.227 -7.324 -1.089 1.00 10.00 H new ATOM 281 N ASP A 18 2.242 -3.203 -1.062 1.00 10.00 N ATOM 282 CA ASP A 18 3.458 -2.666 -1.743 1.00 10.00 C ATOM 283 C ASP A 18 4.204 -1.719 -0.799 1.00 10.00 C ATOM 284 O ASP A 18 5.409 -1.642 -0.833 1.00 10.00 O ATOM 285 CB ASP A 18 2.944 -1.910 -2.973 1.00 10.00 C ATOM 286 CG ASP A 18 4.114 -1.210 -3.676 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.034 -1.898 -4.089 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.070 0.006 -3.787 1.00 10.00 O ATOM 0 H ASP A 18 1.359 -2.798 -1.371 1.00 10.00 H new ATOM 0 HA ASP A 18 4.154 -3.456 -2.026 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.456 -2.602 -3.659 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.195 -1.176 -2.674 1.00 10.00 H new ATOM 293 N PHE A 19 3.491 -1.008 0.049 1.00 10.00 N ATOM 294 CA PHE A 19 4.156 -0.068 1.012 1.00 10.00 C ATOM 295 C PHE A 19 5.312 -0.775 1.728 1.00 10.00 C ATOM 296 O PHE A 19 6.378 -0.218 1.906 1.00 10.00 O ATOM 297 CB PHE A 19 3.066 0.311 2.019 1.00 10.00 C ATOM 298 CG PHE A 19 3.232 1.756 2.426 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.096 2.091 3.475 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.523 2.759 1.754 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.250 3.430 3.853 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.679 4.099 2.132 1.00 10.00 C ATOM 303 CZ PHE A 19 3.541 4.434 3.182 1.00 10.00 C ATOM 0 H PHE A 19 2.474 -1.039 0.115 1.00 10.00 H new ATOM 0 HA PHE A 19 4.572 0.805 0.510 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.081 0.158 1.579 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.127 -0.334 2.896 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.643 1.317 3.992 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.856 2.500 0.945 1.00 10.00 H new ATOM 0 HE1 PHE A 19 4.916 3.689 4.663 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.134 4.873 1.613 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.660 5.467 3.475 1.00 10.00 H new ATOM 313 N LYS A 20 5.103 -2.006 2.127 1.00 10.00 N ATOM 314 CA LYS A 20 6.182 -2.776 2.820 1.00 10.00 C ATOM 315 C LYS A 20 7.390 -2.956 1.886 1.00 10.00 C ATOM 316 O LYS A 20 8.529 -2.868 2.307 1.00 10.00 O ATOM 317 CB LYS A 20 5.547 -4.132 3.153 1.00 10.00 C ATOM 318 CG LYS A 20 6.573 -5.031 3.848 1.00 10.00 C ATOM 319 CD LYS A 20 6.837 -6.265 2.983 1.00 10.00 C ATOM 320 CE LYS A 20 7.324 -7.418 3.866 1.00 10.00 C ATOM 321 NZ LYS A 20 8.243 -8.212 3.001 1.00 10.00 N ATOM 0 H LYS A 20 4.227 -2.513 2.002 1.00 10.00 H new ATOM 0 HA LYS A 20 6.547 -2.268 3.712 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.680 -3.989 3.798 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.190 -4.610 2.241 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.501 -4.483 4.012 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.204 -5.333 4.828 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.927 -6.555 2.458 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.584 -6.036 2.223 1.00 10.00 H new ATOM 0 HE2 LYS A 20 7.840 -7.045 4.751 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.489 -8.026 4.216 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 8.616 -9.020 3.540 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.723 -8.560 2.170 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 9.032 -7.611 2.689 1.00 10.00 H new ATOM 335 N THR A 21 7.147 -3.200 0.620 1.00 10.00 N ATOM 336 CA THR A 21 8.275 -3.379 -0.349 1.00 10.00 C ATOM 337 C THR A 21 8.763 -2.016 -0.849 1.00 10.00 C ATOM 338 O THR A 21 9.948 -1.796 -0.995 1.00 10.00 O ATOM 339 CB THR A 21 7.694 -4.201 -1.507 1.00 10.00 C ATOM 340 OG1 THR A 21 6.923 -5.277 -0.988 1.00 10.00 O ATOM 341 CG2 THR A 21 8.832 -4.756 -2.367 1.00 10.00 C ATOM 0 H THR A 21 6.214 -3.283 0.215 1.00 10.00 H new ATOM 0 HA THR A 21 9.130 -3.877 0.108 1.00 10.00 H new ATOM 0 HB THR A 21 7.058 -3.561 -2.119 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.551 -5.800 -1.729 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.416 -5.339 -3.188 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.420 -3.931 -2.769 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.472 -5.394 -1.757 1.00 10.00 H new ATOM 349 N TRP A 22 7.859 -1.100 -1.105 1.00 10.00 N ATOM 350 CA TRP A 22 8.267 0.257 -1.585 1.00 10.00 C ATOM 351 C TRP A 22 9.234 0.886 -0.584 1.00 10.00 C ATOM 352 O TRP A 22 10.267 1.411 -0.952 1.00 10.00 O ATOM 353 CB TRP A 22 6.972 1.069 -1.655 1.00 10.00 C ATOM 354 CG TRP A 22 7.115 2.150 -2.676 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.714 2.061 -3.966 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.697 3.477 -2.519 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.014 3.250 -4.609 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.619 4.153 -3.758 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.278 4.152 -1.431 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.101 5.453 -3.914 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.764 5.461 -1.583 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.676 6.110 -2.823 1.00 10.00 C ATOM 0 H TRP A 22 6.853 -1.235 -1.001 1.00 10.00 H new ATOM 0 HA TRP A 22 8.771 0.220 -2.551 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.136 0.419 -1.913 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.749 1.502 -0.680 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.238 1.204 -4.419 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.813 3.436 -5.591 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.351 3.661 -0.472 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.030 5.948 -4.871 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.208 5.970 -0.740 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.052 7.116 -2.935 1.00 10.00 H new ATOM 373 N LEU A 23 8.907 0.821 0.684 1.00 10.00 N ATOM 374 CA LEU A 23 9.809 1.401 1.728 1.00 10.00 C ATOM 375 C LEU A 23 11.166 0.684 1.699 1.00 10.00 C ATOM 376 O LEU A 23 12.207 1.309 1.783 1.00 10.00 O ATOM 377 CB LEU A 23 9.097 1.162 3.066 1.00 10.00 C ATOM 378 CG LEU A 23 8.346 2.429 3.498 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.338 3.578 3.696 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.322 2.820 2.426 1.00 10.00 C ATOM 0 H LEU A 23 8.054 0.391 1.041 1.00 10.00 H new ATOM 0 HA LEU A 23 10.001 2.462 1.565 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.399 0.330 2.972 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.824 0.883 3.829 1.00 10.00 H new ATOM 0 HG LEU A 23 7.829 2.230 4.437 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.800 4.475 4.003 1.00 10.00 H new ATOM 0 HD12 LEU A 23 10.060 3.307 4.467 1.00 10.00 H new ATOM 0 HD13 LEU A 23 9.862 3.772 2.760 1.00 10.00 H new ATOM 0 HD21 LEU A 23 6.793 3.720 2.739 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.836 3.011 1.484 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.608 2.008 2.291 1.00 10.00 H new ATOM 392 N LYS A 24 11.162 -0.624 1.562 1.00 10.00 N ATOM 393 CA LYS A 24 12.451 -1.382 1.507 1.00 10.00 C ATOM 394 C LYS A 24 13.198 -1.039 0.212 1.00 10.00 C ATOM 395 O LYS A 24 14.410 -0.933 0.196 1.00 10.00 O ATOM 396 CB LYS A 24 12.055 -2.862 1.522 1.00 10.00 C ATOM 397 CG LYS A 24 11.908 -3.341 2.969 1.00 10.00 C ATOM 398 CD LYS A 24 11.323 -4.757 2.985 1.00 10.00 C ATOM 399 CE LYS A 24 12.397 -5.767 2.559 1.00 10.00 C ATOM 400 NZ LYS A 24 13.108 -6.138 3.818 1.00 10.00 N ATOM 0 H LYS A 24 10.321 -1.196 1.486 1.00 10.00 H new ATOM 0 HA LYS A 24 13.111 -1.136 2.339 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.117 -3.003 0.985 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.810 -3.456 1.007 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.878 -3.332 3.466 1.00 10.00 H new ATOM 0 HG3 LYS A 24 11.259 -2.662 3.523 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.959 -4.999 3.983 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.468 -4.815 2.311 1.00 10.00 H new ATOM 0 HE2 LYS A 24 11.950 -6.642 2.087 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.083 -5.330 1.834 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 13.857 -6.827 3.604 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.530 -5.287 4.242 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 12.432 -6.559 4.487 1.00 10.00 H new ATOM 414 N ALA A 25 12.478 -0.858 -0.871 1.00 10.00 N ATOM 415 CA ALA A 25 13.132 -0.511 -2.171 1.00 10.00 C ATOM 416 C ALA A 25 13.748 0.894 -2.101 1.00 10.00 C ATOM 417 O ALA A 25 14.802 1.142 -2.655 1.00 10.00 O ATOM 418 CB ALA A 25 12.008 -0.552 -3.210 1.00 10.00 C ATOM 0 H ALA A 25 11.462 -0.936 -0.909 1.00 10.00 H new ATOM 0 HA ALA A 25 13.940 -1.199 -2.419 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.412 -0.307 -4.192 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.572 -1.551 -3.235 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.239 0.173 -2.943 1.00 10.00 H new ATOM 424 N LYS A 26 13.101 1.814 -1.421 1.00 10.00 N ATOM 425 CA LYS A 26 13.657 3.201 -1.311 1.00 10.00 C ATOM 426 C LYS A 26 14.930 3.202 -0.449 1.00 10.00 C ATOM 427 O LYS A 26 15.820 4.004 -0.652 1.00 10.00 O ATOM 428 CB LYS A 26 12.552 4.028 -0.643 1.00 10.00 C ATOM 429 CG LYS A 26 12.582 5.459 -1.187 1.00 10.00 C ATOM 430 CD LYS A 26 12.038 6.422 -0.129 1.00 10.00 C ATOM 431 CE LYS A 26 12.314 7.866 -0.563 1.00 10.00 C ATOM 432 NZ LYS A 26 11.589 8.717 0.425 1.00 10.00 N ATOM 0 H LYS A 26 12.215 1.664 -0.939 1.00 10.00 H new ATOM 0 HA LYS A 26 13.935 3.607 -2.283 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.579 3.576 -0.835 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.693 4.036 0.438 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.602 5.736 -1.455 1.00 10.00 H new ATOM 0 HG3 LYS A 26 11.984 5.526 -2.096 1.00 10.00 H new ATOM 0 HD2 LYS A 26 10.967 6.269 0.002 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.508 6.224 0.834 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.383 8.081 -0.559 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.956 8.048 -1.577 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 11.733 9.720 0.191 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 10.573 8.496 0.394 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.955 8.529 1.380 1.00 10.00 H new