USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 32 SER OG : rot 52:sc= 0.803 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.462 2.678 2.247 1.00 0.00 N ATOM 324 CA ALA A 22 3.400 2.414 1.158 1.00 0.00 C ATOM 325 C ALA A 22 4.321 3.588 0.919 1.00 0.00 C ATOM 326 O ALA A 22 5.468 3.430 0.473 1.00 0.00 O ATOM 327 CB ALA A 22 2.573 2.047 -0.086 1.00 0.00 C ATOM 0 HA ALA A 22 4.058 1.584 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.243 1.843 -0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.974 1.161 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.915 2.877 -0.343 1.00 0.00 H new ATOM 333 N ARG A 23 3.836 4.787 1.178 1.00 0.00 N ATOM 334 CA ARG A 23 4.589 6.007 0.894 1.00 0.00 C ATOM 335 C ARG A 23 5.817 6.109 1.768 1.00 0.00 C ATOM 336 O ARG A 23 6.909 6.484 1.316 1.00 0.00 O ATOM 337 CB ARG A 23 3.652 7.231 1.092 1.00 0.00 C ATOM 338 CG ARG A 23 3.007 7.782 -0.206 1.00 0.00 C ATOM 339 CD ARG A 23 2.296 6.693 -1.021 1.00 0.00 C ATOM 340 NE ARG A 23 2.807 6.746 -2.414 1.00 0.00 N ATOM 341 CZ ARG A 23 2.974 5.702 -3.215 1.00 0.00 C ATOM 342 NH1 ARG A 23 2.705 4.474 -2.886 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.434 5.928 -4.395 1.00 0.00 N ATOM 0 H ARG A 23 2.916 4.949 1.588 1.00 0.00 H new ATOM 0 HA ARG A 23 4.939 5.984 -0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.857 6.953 1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.221 8.032 1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.292 8.563 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.778 8.246 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.481 5.711 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.218 6.850 -1.006 1.00 0.00 H new ATOM 0 HE ARG A 23 3.050 7.664 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.339 4.263 -1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.859 3.721 -3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.655 6.881 -4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.578 5.154 -5.043 1.00 0.00 H new ATOM 357 N GLU A 24 5.671 5.760 3.033 1.00 0.00 N ATOM 358 CA GLU A 24 6.731 5.964 4.017 1.00 0.00 C ATOM 359 C GLU A 24 7.681 4.791 4.050 1.00 0.00 C ATOM 360 O GLU A 24 8.905 4.947 4.174 1.00 0.00 O ATOM 361 CB GLU A 24 6.073 6.195 5.407 1.00 0.00 C ATOM 362 CG GLU A 24 4.906 7.236 5.478 1.00 0.00 C ATOM 363 CD GLU A 24 3.864 7.087 6.589 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.999 7.582 7.700 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.774 6.355 6.224 1.00 0.00 O ATOM 0 H GLU A 24 4.826 5.331 3.410 1.00 0.00 H new ATOM 0 HA GLU A 24 7.322 6.838 3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.695 5.238 5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.851 6.511 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.350 8.227 5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.380 7.210 4.524 1.00 0.00 H new ATOM 372 N LEU A 25 7.135 3.592 3.966 1.00 0.00 N ATOM 373 CA LEU A 25 7.947 2.378 3.908 1.00 0.00 C ATOM 374 C LEU A 25 8.769 2.314 2.640 1.00 0.00 C ATOM 375 O LEU A 25 9.773 1.591 2.558 1.00 0.00 O ATOM 376 CB LEU A 25 7.052 1.113 4.044 1.00 0.00 C ATOM 377 CG LEU A 25 7.223 -0.024 3.000 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.677 -1.343 3.562 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.538 0.293 1.660 1.00 0.00 C ATOM 0 H LEU A 25 6.129 3.426 3.936 1.00 0.00 H new ATOM 0 HA LEU A 25 8.641 2.408 4.748 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.226 0.687 5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.012 1.437 4.016 1.00 0.00 H new ATOM 0 HG LEU A 25 8.291 -0.116 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.802 -2.133 2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.222 -1.606 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.618 -1.229 3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.690 -0.536 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.470 0.439 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.968 1.201 1.238 1.00 0.00 H new ATOM 391 N ILE A 26 8.347 3.036 1.620 1.00 0.00 N ATOM 392 CA ILE A 26 9.126 3.179 0.391 1.00 0.00 C ATOM 393 C ILE A 26 10.388 3.976 0.626 1.00 0.00 C ATOM 394 O ILE A 26 11.426 3.749 -0.013 1.00 0.00 O ATOM 395 CB ILE A 26 8.250 3.799 -0.773 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.513 2.749 -1.666 1.00 0.00 C ATOM 397 CG2 ILE A 26 9.069 4.741 -1.709 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.191 3.220 -2.306 1.00 0.00 C ATOM 0 H ILE A 26 7.460 3.540 1.613 1.00 0.00 H new ATOM 0 HA ILE A 26 9.431 2.182 0.074 1.00 0.00 H new ATOM 0 HB ILE A 26 7.496 4.370 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.190 2.439 -2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.307 1.866 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.417 5.137 -2.488 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.480 5.565 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.883 4.180 -2.168 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.768 2.412 -2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.487 3.500 -1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.383 4.081 -2.946 1.00 0.00 H new ATOM 410 N SER A 27 10.320 4.943 1.522 1.00 0.00 N ATOM 411 CA SER A 27 11.509 5.675 1.955 1.00 0.00 C ATOM 412 C SER A 27 12.464 4.758 2.685 1.00 0.00 C ATOM 413 O SER A 27 13.692 4.879 2.595 1.00 0.00 O ATOM 414 CB SER A 27 11.122 6.903 2.817 1.00 0.00 C ATOM 415 OG SER A 27 12.073 7.179 3.851 1.00 0.00 O ATOM 0 H SER A 27 9.454 5.245 1.969 1.00 0.00 H new ATOM 0 HA SER A 27 12.023 6.050 1.070 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.028 7.778 2.173 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.144 6.732 3.266 1.00 0.00 H new ATOM 0 HG SER A 27 11.782 7.963 4.363 1.00 0.00 H new ATOM 421 N ARG A 28 11.906 3.802 3.404 1.00 0.00 N ATOM 422 CA ARG A 28 12.685 2.740 4.035 1.00 0.00 C ATOM 423 C ARG A 28 13.254 1.780 3.016 1.00 0.00 C ATOM 424 O ARG A 28 14.311 1.162 3.229 1.00 0.00 O ATOM 425 CB ARG A 28 11.777 2.000 5.059 1.00 0.00 C ATOM 426 CG ARG A 28 12.344 0.659 5.598 1.00 0.00 C ATOM 427 CD ARG A 28 11.233 -0.332 5.972 1.00 0.00 C ATOM 428 NE ARG A 28 11.119 -0.376 7.452 1.00 0.00 N ATOM 429 CZ ARG A 28 10.437 0.484 8.197 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.772 1.497 7.726 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.437 0.296 9.469 1.00 0.00 N ATOM 0 H ARG A 28 10.902 3.735 3.570 1.00 0.00 H new ATOM 0 HA ARG A 28 13.537 3.182 4.551 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.594 2.664 5.904 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.812 1.806 4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.990 0.210 4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.964 0.854 6.473 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.286 -0.025 5.528 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.462 -1.323 5.580 1.00 0.00 H new ATOM 0 HE ARG A 28 11.606 -1.130 7.936 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.752 1.671 6.721 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.270 2.117 8.361 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.949 -0.491 9.868 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.925 0.934 10.079 1.00 0.00 H new ATOM 445 N ILE A 29 12.574 1.620 1.897 1.00 0.00 N ATOM 446 CA ILE A 29 12.932 0.609 0.905 1.00 0.00 C ATOM 447 C ILE A 29 14.194 1.002 0.173 1.00 0.00 C ATOM 448 O ILE A 29 15.028 0.164 -0.195 1.00 0.00 O ATOM 449 CB ILE A 29 11.736 0.331 -0.095 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.692 -0.717 0.408 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.223 -0.112 -1.510 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.234 -0.222 0.506 1.00 0.00 C ATOM 0 H ILE A 29 11.761 2.181 1.645 1.00 0.00 H new ATOM 0 HA ILE A 29 13.131 -0.325 1.431 1.00 0.00 H new ATOM 0 HB ILE A 29 11.240 1.300 -0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.719 -1.578 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.003 -1.068 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.361 -0.289 -2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.844 0.672 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.805 -1.029 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.598 -1.031 0.865 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.180 0.617 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.892 0.099 -0.478 1.00 0.00 H new ATOM 464 N LYS A 30 14.366 2.297 -0.028 1.00 0.00 N ATOM 465 CA LYS A 30 15.588 2.832 -0.622 1.00 0.00 C ATOM 466 C LYS A 30 16.802 2.428 0.181 1.00 0.00 C ATOM 467 O LYS A 30 17.829 1.997 -0.360 1.00 0.00 O ATOM 468 CB LYS A 30 15.480 4.379 -0.723 1.00 0.00 C ATOM 469 CG LYS A 30 16.374 5.129 0.296 1.00 0.00 C ATOM 470 CD LYS A 30 15.685 6.283 1.030 1.00 0.00 C ATOM 471 CE LYS A 30 16.241 7.616 0.512 1.00 0.00 C ATOM 472 NZ LYS A 30 17.206 8.157 1.486 1.00 0.00 N ATOM 0 H LYS A 30 13.672 3.005 0.212 1.00 0.00 H new ATOM 0 HA LYS A 30 15.706 2.417 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.753 4.689 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.442 4.674 -0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.738 4.414 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 30 17.247 5.520 -0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.608 6.239 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.853 6.198 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 30 16.726 7.470 -0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.428 8.326 0.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.583 9.061 1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.730 8.311 2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.987 7.482 1.613 1.00 0.00 H new ATOM 486 N GLN A 31 16.714 2.589 1.488 1.00 0.00 N ATOM 487 CA GLN A 31 17.842 2.343 2.383 1.00 0.00 C ATOM 488 C GLN A 31 17.817 0.936 2.932 1.00 0.00 C ATOM 489 O GLN A 31 18.004 0.705 4.136 1.00 0.00 O ATOM 490 CB GLN A 31 17.793 3.380 3.529 1.00 0.00 C ATOM 491 CG GLN A 31 19.159 4.020 3.942 1.00 0.00 C ATOM 492 CD GLN A 31 19.327 4.572 5.363 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.365 4.963 6.005 1.00 0.00 O ATOM 494 NE2 GLN A 31 20.517 4.636 5.903 1.00 0.00 N ATOM 0 H GLN A 31 15.864 2.893 1.963 1.00 0.00 H new ATOM 0 HA GLN A 31 18.773 2.448 1.825 1.00 0.00 H new ATOM 0 HB2 GLN A 31 17.114 4.181 3.237 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.361 2.900 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.933 3.268 3.788 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.363 4.835 3.247 1.00 0.00 H new ATOM 0 HE21 GLN A 31 21.332 4.314 5.381 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.630 5.008 6.846 1.00 0.00 H new ATOM 503 N SER A 32 17.579 -0.032 2.067 1.00 0.00 N ATOM 504 CA SER A 32 17.586 -1.439 2.458 1.00 0.00 C ATOM 505 C SER A 32 17.450 -2.338 1.252 1.00 0.00 C ATOM 506 O SER A 32 16.778 -3.378 1.281 1.00 0.00 O ATOM 507 CB SER A 32 16.485 -1.721 3.512 1.00 0.00 C ATOM 508 OG SER A 32 16.987 -1.725 4.853 1.00 0.00 O ATOM 0 H SER A 32 17.376 0.127 1.080 1.00 0.00 H new ATOM 0 HA SER A 32 18.548 -1.662 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.703 -0.967 3.424 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.023 -2.685 3.299 1.00 0.00 H new ATOM 0 HG SER A 32 17.488 -0.899 5.017 1.00 0.00 H new