USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ -149:sc= -0.714 (180deg=-3.23!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 1.833 1.945 4.687 1.00 0.00 N ATOM 324 CA ALA A 22 2.856 1.390 3.803 1.00 0.00 C ATOM 325 C ALA A 22 3.767 2.461 3.250 1.00 0.00 C ATOM 326 O ALA A 22 4.861 2.175 2.735 1.00 0.00 O ATOM 327 CB ALA A 22 2.132 0.603 2.696 1.00 0.00 C ATOM 0 HA ALA A 22 3.513 0.721 4.359 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.867 0.173 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.542 -0.196 3.144 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.474 1.274 2.143 1.00 0.00 H new ATOM 333 N ARG A 23 3.338 3.707 3.308 1.00 0.00 N ATOM 334 CA ARG A 23 4.192 4.839 2.956 1.00 0.00 C ATOM 335 C ARG A 23 5.423 4.889 3.831 1.00 0.00 C ATOM 336 O ARG A 23 6.544 5.140 3.364 1.00 0.00 O ATOM 337 CB ARG A 23 3.365 6.149 3.071 1.00 0.00 C ATOM 338 CG ARG A 23 3.262 6.975 1.762 1.00 0.00 C ATOM 339 CD ARG A 23 1.835 7.015 1.201 1.00 0.00 C ATOM 340 NE ARG A 23 1.643 8.312 0.504 1.00 0.00 N ATOM 341 CZ ARG A 23 0.803 8.531 -0.498 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.025 7.625 -1.014 1.00 0.00 N ATOM 343 NH2 ARG A 23 0.759 9.719 -0.988 1.00 0.00 N ATOM 0 H ARG A 23 2.396 3.968 3.598 1.00 0.00 H new ATOM 0 HA ARG A 23 4.539 4.722 1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.358 5.897 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.810 6.775 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.603 7.993 1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.931 6.549 1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.675 6.186 0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.108 6.905 2.005 1.00 0.00 H new ATOM 0 HE ARG A 23 2.205 9.101 0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.037 6.673 -0.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.597 7.866 -1.785 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.357 10.451 -0.605 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.126 9.929 -1.760 1.00 0.00 H new ATOM 357 N GLU A 24 5.238 4.678 5.120 1.00 0.00 N ATOM 358 CA GLU A 24 6.313 4.853 6.094 1.00 0.00 C ATOM 359 C GLU A 24 7.287 3.699 6.044 1.00 0.00 C ATOM 360 O GLU A 24 8.509 3.870 6.137 1.00 0.00 O ATOM 361 CB GLU A 24 5.680 4.995 7.507 1.00 0.00 C ATOM 362 CG GLU A 24 4.494 6.006 7.660 1.00 0.00 C ATOM 363 CD GLU A 24 3.474 5.767 8.775 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.710 5.076 9.757 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.282 6.394 8.571 1.00 0.00 O ATOM 0 H GLU A 24 4.349 4.383 5.525 1.00 0.00 H new ATOM 0 HA GLU A 24 6.879 5.753 5.856 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.329 4.012 7.820 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.467 5.289 8.202 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.920 6.998 7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.953 6.029 6.714 1.00 0.00 H new ATOM 372 N LEU A 25 6.757 2.497 5.919 1.00 0.00 N ATOM 373 CA LEU A 25 7.575 1.298 5.748 1.00 0.00 C ATOM 374 C LEU A 25 8.342 1.326 4.446 1.00 0.00 C ATOM 375 O LEU A 25 9.377 0.657 4.293 1.00 0.00 O ATOM 376 CB LEU A 25 6.687 0.022 5.842 1.00 0.00 C ATOM 377 CG LEU A 25 6.965 -1.151 4.863 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.601 -2.487 5.526 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.202 -1.008 3.535 1.00 0.00 C ATOM 0 H LEU A 25 5.753 2.318 5.932 1.00 0.00 H new ATOM 0 HA LEU A 25 8.308 1.275 6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.772 -0.367 6.857 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.650 0.329 5.704 1.00 0.00 H new ATOM 0 HG LEU A 25 8.030 -1.125 4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.799 -3.304 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.201 -2.622 6.426 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.544 -2.485 5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.434 -1.855 2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.130 -0.984 3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.501 -0.083 3.041 1.00 0.00 H new ATOM 391 N ILE A 26 7.854 2.077 3.477 1.00 0.00 N ATOM 392 CA ILE A 26 8.539 2.235 2.196 1.00 0.00 C ATOM 393 C ILE A 26 9.842 2.980 2.360 1.00 0.00 C ATOM 394 O ILE A 26 10.779 2.835 1.560 1.00 0.00 O ATOM 395 CB ILE A 26 7.601 2.922 1.122 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.647 1.942 0.367 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.397 3.739 0.058 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.299 2.534 -0.093 1.00 0.00 C ATOM 0 H ILE A 26 6.978 2.594 3.549 1.00 0.00 H new ATOM 0 HA ILE A 26 8.780 1.239 1.823 1.00 0.00 H new ATOM 0 HB ILE A 26 6.989 3.590 1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.171 1.558 -0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.445 1.090 1.016 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.702 4.187 -0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.966 4.525 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.081 3.076 -0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.720 1.765 -0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.743 2.890 0.774 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.480 3.365 -0.774 1.00 0.00 H new ATOM 410 N SER A 27 9.922 3.813 3.380 1.00 0.00 N ATOM 411 CA SER A 27 11.174 4.473 3.742 1.00 0.00 C ATOM 412 C SER A 27 12.204 3.465 4.193 1.00 0.00 C ATOM 413 O SER A 27 13.405 3.587 3.916 1.00 0.00 O ATOM 414 CB SER A 27 10.934 5.563 4.816 1.00 0.00 C ATOM 415 OG SER A 27 11.854 5.478 5.910 1.00 0.00 O ATOM 0 H SER A 27 9.133 4.054 3.979 1.00 0.00 H new ATOM 0 HA SER A 27 11.567 4.969 2.854 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.017 6.546 4.353 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.916 5.474 5.196 1.00 0.00 H new ATOM 0 HG SER A 27 11.660 6.188 6.557 1.00 0.00 H new ATOM 421 N ARG A 28 11.752 2.453 4.909 1.00 0.00 N ATOM 422 CA ARG A 28 12.603 1.324 5.280 1.00 0.00 C ATOM 423 C ARG A 28 12.977 0.487 4.078 1.00 0.00 C ATOM 424 O ARG A 28 14.052 -0.134 4.032 1.00 0.00 O ATOM 425 CB ARG A 28 11.867 0.474 6.352 1.00 0.00 C ATOM 426 CG ARG A 28 12.619 -0.807 6.802 1.00 0.00 C ATOM 427 CD ARG A 28 11.669 -1.981 7.073 1.00 0.00 C ATOM 428 NE ARG A 28 12.453 -3.088 7.678 1.00 0.00 N ATOM 429 CZ ARG A 28 12.671 -3.258 8.975 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.220 -2.469 9.904 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.377 -4.273 9.329 1.00 0.00 N ATOM 0 H ARG A 28 10.793 2.384 5.251 1.00 0.00 H new ATOM 0 HA ARG A 28 13.537 1.703 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.686 1.098 7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.892 0.186 5.959 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.335 -1.094 6.032 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.191 -0.591 7.704 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.867 -1.673 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.200 -2.311 6.146 1.00 0.00 H new ATOM 0 HE ARG A 28 12.858 -3.775 7.042 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.658 -1.656 9.654 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.428 -2.663 10.883 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.745 -4.910 8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.569 -4.441 10.317 1.00 0.00 H new ATOM 445 N ILE A 29 12.111 0.443 3.085 1.00 0.00 N ATOM 446 CA ILE A 29 12.289 -0.444 1.938 1.00 0.00 C ATOM 447 C ILE A 29 13.462 0.001 1.094 1.00 0.00 C ATOM 448 O ILE A 29 14.251 -0.809 0.591 1.00 0.00 O ATOM 449 CB ILE A 29 10.962 -0.560 1.083 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.945 -1.627 1.601 1.00 0.00 C ATOM 451 CG2 ILE A 29 11.236 -0.846 -0.426 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.490 -1.145 1.775 1.00 0.00 C ATOM 0 H ILE A 29 11.267 1.015 3.044 1.00 0.00 H new ATOM 0 HA ILE A 29 12.511 -1.442 2.315 1.00 0.00 H new ATOM 0 HB ILE A 29 10.511 0.425 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.948 -2.469 0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.300 -2.002 2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.289 -0.915 -0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.833 -0.037 -0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.778 -1.786 -0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.875 -1.968 2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.462 -0.326 2.494 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.104 -0.800 0.816 1.00 0.00 H new ATOM 464 N LYS A 30 13.598 1.304 0.931 1.00 0.00 N ATOM 465 CA LYS A 30 14.648 1.880 0.094 1.00 0.00 C ATOM 466 C LYS A 30 16.020 1.437 0.546 1.00 0.00 C ATOM 467 O LYS A 30 16.952 1.287 -0.261 1.00 0.00 O ATOM 468 CB LYS A 30 14.537 3.431 0.115 1.00 0.00 C ATOM 469 CG LYS A 30 15.782 4.131 0.713 1.00 0.00 C ATOM 470 CD LYS A 30 15.557 4.791 2.076 1.00 0.00 C ATOM 471 CE LYS A 30 15.504 6.314 1.900 1.00 0.00 C ATOM 472 NZ LYS A 30 16.585 6.741 0.995 1.00 0.00 N ATOM 0 H LYS A 30 12.990 1.995 1.370 1.00 0.00 H new ATOM 0 HA LYS A 30 14.512 1.523 -0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.382 3.790 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.657 3.717 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.583 3.397 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.127 4.890 0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.627 4.432 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.361 4.520 2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.537 6.611 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.609 6.807 2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.900 7.697 1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.384 6.080 1.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 16.235 6.748 0.016 1.00 0.00 H new ATOM 486 N GLN A 31 16.178 1.214 1.836 1.00 0.00 N ATOM 487 CA GLN A 31 17.488 0.943 2.428 1.00 0.00 C ATOM 488 C GLN A 31 17.826 -0.529 2.460 1.00 0.00 C ATOM 489 O GLN A 31 18.562 -0.999 3.348 1.00 0.00 O ATOM 490 CB GLN A 31 17.499 1.530 3.860 1.00 0.00 C ATOM 491 CG GLN A 31 18.805 2.274 4.296 1.00 0.00 C ATOM 492 CD GLN A 31 19.192 2.297 5.780 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.772 1.354 6.295 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.879 3.329 6.521 1.00 0.00 N ATOM 0 H GLN A 31 15.410 1.214 2.507 1.00 0.00 H new ATOM 0 HA GLN A 31 18.250 1.413 1.807 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.664 2.224 3.951 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.317 0.718 4.564 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.635 1.829 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.720 3.308 3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.394 4.126 6.107 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.120 3.337 7.512 1.00 0.00 H new ATOM 503 N SER A 32 17.290 -1.297 1.529 1.00 0.00 N ATOM 504 CA SER A 32 17.682 -2.696 1.369 1.00 0.00 C ATOM 505 C SER A 32 17.002 -3.338 0.183 1.00 0.00 C ATOM 506 O SER A 32 16.638 -4.525 0.207 1.00 0.00 O ATOM 507 CB SER A 32 17.410 -3.491 2.672 1.00 0.00 C ATOM 508 OG SER A 32 18.557 -4.211 3.136 1.00 0.00 O ATOM 0 H SER A 32 16.580 -0.980 0.868 1.00 0.00 H new ATOM 0 HA SER A 32 18.754 -2.719 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.081 -2.802 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.593 -4.192 2.500 1.00 0.00 H new ATOM 0 HG SER A 32 18.330 -4.692 3.959 1.00 0.00 H new