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= -0.184 X(o=-0.18,f=0) USER MOD Single : A 32 SER OG : rot 54:sc= 0.886 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 1.482 3.628 3.793 1.00 0.00 N ATOM 324 CA ALA A 22 2.306 3.241 2.649 1.00 0.00 C ATOM 325 C ALA A 22 2.950 4.429 1.973 1.00 0.00 C ATOM 326 O ALA A 22 3.270 4.392 0.771 1.00 0.00 O ATOM 327 CB ALA A 22 1.407 2.436 1.691 1.00 0.00 C ATOM 0 HA ALA A 22 3.143 2.627 2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.987 2.128 0.821 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.026 1.553 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.571 3.057 1.368 1.00 0.00 H new ATOM 333 N ARG A 23 3.132 5.513 2.699 1.00 0.00 N ATOM 334 CA ARG A 23 3.902 6.661 2.224 1.00 0.00 C ATOM 335 C ARG A 23 5.180 6.813 3.017 1.00 0.00 C ATOM 336 O ARG A 23 6.225 7.233 2.503 1.00 0.00 O ATOM 337 CB ARG A 23 3.026 7.940 2.316 1.00 0.00 C ATOM 338 CG ARG A 23 2.750 8.641 0.959 1.00 0.00 C ATOM 339 CD ARG A 23 1.532 8.054 0.233 1.00 0.00 C ATOM 340 NE ARG A 23 1.655 8.367 -1.213 1.00 0.00 N ATOM 341 CZ ARG A 23 0.649 8.632 -2.035 1.00 0.00 C ATOM 342 NH1 ARG A 23 -0.602 8.650 -1.680 1.00 0.00 N ATOM 343 NH2 ARG A 23 0.936 8.888 -3.262 1.00 0.00 N ATOM 0 H ARG A 23 2.752 5.630 3.638 1.00 0.00 H new ATOM 0 HA ARG A 23 4.183 6.502 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.072 7.678 2.774 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.515 8.650 2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.589 9.706 1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.629 8.549 0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.483 6.976 0.385 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.611 8.475 0.636 1.00 0.00 H new ATOM 0 HE ARG A 23 2.595 8.379 -1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.861 8.452 -0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.324 8.862 -2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.908 8.882 -3.570 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.191 9.097 -3.927 1.00 0.00 H new ATOM 357 N GLU A 24 5.120 6.447 4.285 1.00 0.00 N ATOM 358 CA GLU A 24 6.282 6.506 5.168 1.00 0.00 C ATOM 359 C GLU A 24 7.039 5.199 5.162 1.00 0.00 C ATOM 360 O GLU A 24 8.278 5.165 5.214 1.00 0.00 O ATOM 361 CB GLU A 24 5.793 6.869 6.598 1.00 0.00 C ATOM 362 CG GLU A 24 4.799 8.072 6.725 1.00 0.00 C ATOM 363 CD GLU A 24 3.842 8.105 7.919 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.293 6.894 8.216 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.594 9.127 8.546 1.00 0.00 O ATOM 0 H GLU A 24 4.272 6.102 4.734 1.00 0.00 H new ATOM 0 HA GLU A 24 6.974 7.270 4.814 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.315 5.988 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.668 7.086 7.210 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.389 8.988 6.747 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.197 8.102 5.817 1.00 0.00 H new ATOM 372 N LEU A 25 6.311 4.097 5.126 1.00 0.00 N ATOM 373 CA LEU A 25 6.925 2.774 5.032 1.00 0.00 C ATOM 374 C LEU A 25 7.735 2.628 3.763 1.00 0.00 C ATOM 375 O LEU A 25 8.693 1.843 3.696 1.00 0.00 O ATOM 376 CB LEU A 25 5.847 1.657 5.124 1.00 0.00 C ATOM 377 CG LEU A 25 6.166 0.280 4.478 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.653 -0.854 5.375 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.573 0.135 3.067 1.00 0.00 C ATOM 0 H LEU A 25 5.292 4.087 5.160 1.00 0.00 H new ATOM 0 HA LEU A 25 7.607 2.667 5.876 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.630 1.489 6.179 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.933 2.037 4.667 1.00 0.00 H new ATOM 0 HG LEU A 25 7.250 0.218 4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.881 -1.815 4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.138 -0.795 6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.574 -0.759 5.500 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.827 -0.846 2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.489 0.238 3.116 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.982 0.910 2.419 1.00 0.00 H new ATOM 391 N ILE A 26 7.353 3.349 2.726 1.00 0.00 N ATOM 392 CA ILE A 26 8.064 3.307 1.450 1.00 0.00 C ATOM 393 C ILE A 26 9.436 3.928 1.562 1.00 0.00 C ATOM 394 O ILE A 26 10.373 3.571 0.832 1.00 0.00 O ATOM 395 CB ILE A 26 7.209 3.975 0.296 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.407 2.964 -0.585 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.066 4.871 -0.651 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.068 3.478 -1.152 1.00 0.00 C ATOM 0 H ILE A 26 6.549 3.977 2.737 1.00 0.00 H new ATOM 0 HA ILE A 26 8.207 2.260 1.184 1.00 0.00 H new ATOM 0 HB ILE A 26 6.495 4.589 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.039 2.658 -1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.209 2.072 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.427 5.302 -1.422 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.529 5.672 -0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.842 4.266 -1.120 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.599 2.694 -1.746 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.407 3.755 -0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.250 4.350 -1.781 1.00 0.00 H new ATOM 410 N SER A 27 9.579 4.887 2.457 1.00 0.00 N ATOM 411 CA SER A 27 10.885 5.460 2.772 1.00 0.00 C ATOM 412 C SER A 27 11.772 4.440 3.447 1.00 0.00 C ATOM 413 O SER A 27 12.995 4.406 3.260 1.00 0.00 O ATOM 414 CB SER A 27 10.737 6.741 3.629 1.00 0.00 C ATOM 415 OG SER A 27 11.883 6.998 4.449 1.00 0.00 O ATOM 0 H SER A 27 8.805 5.291 2.984 1.00 0.00 H new ATOM 0 HA SER A 27 11.365 5.746 1.836 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.568 7.594 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.856 6.648 4.264 1.00 0.00 H new ATOM 0 HG SER A 27 11.738 7.817 4.967 1.00 0.00 H new ATOM 421 N ARG A 28 11.161 3.569 4.229 1.00 0.00 N ATOM 422 CA ARG A 28 11.857 2.433 4.828 1.00 0.00 C ATOM 423 C ARG A 28 12.201 1.376 3.804 1.00 0.00 C ATOM 424 O ARG A 28 13.175 0.620 3.959 1.00 0.00 O ATOM 425 CB ARG A 28 10.967 1.850 5.962 1.00 0.00 C ATOM 426 CG ARG A 28 11.344 0.418 6.428 1.00 0.00 C ATOM 427 CD ARG A 28 10.114 -0.410 6.823 1.00 0.00 C ATOM 428 NE ARG A 28 10.363 -1.831 6.468 1.00 0.00 N ATOM 429 CZ ARG A 28 9.791 -2.879 7.046 1.00 0.00 C ATOM 430 NH1 ARG A 28 8.921 -2.803 8.009 1.00 0.00 N ATOM 431 NH2 ARG A 28 10.124 -4.046 6.619 1.00 0.00 N ATOM 0 H ARG A 28 10.171 3.624 4.469 1.00 0.00 H new ATOM 0 HA ARG A 28 12.805 2.776 5.242 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.016 2.519 6.821 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.931 1.843 5.622 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.881 -0.092 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.024 0.482 7.278 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.922 -0.315 7.892 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.228 -0.041 6.306 1.00 0.00 H new ATOM 0 HE ARG A 28 11.029 -2.016 5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.636 -1.892 8.368 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.523 -3.655 8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.804 -4.138 5.864 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.708 -4.879 7.035 1.00 0.00 H new ATOM 445 N ILE A 29 11.417 1.283 2.747 1.00 0.00 N ATOM 446 CA ILE A 29 11.559 0.210 1.766 1.00 0.00 C ATOM 447 C ILE A 29 12.742 0.457 0.860 1.00 0.00 C ATOM 448 O ILE A 29 13.410 -0.473 0.389 1.00 0.00 O ATOM 449 CB ILE A 29 10.223 -0.003 0.944 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.195 -0.976 1.608 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.481 -0.494 -0.514 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.757 -1.937 2.676 1.00 0.00 C ATOM 0 H ILE A 29 10.666 1.942 2.540 1.00 0.00 H new ATOM 0 HA ILE A 29 11.750 -0.716 2.309 1.00 0.00 H new ATOM 0 HB ILE A 29 9.785 0.995 0.932 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.405 -0.380 2.065 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.730 -1.571 0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.529 -0.622 -1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.084 0.243 -1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.011 -1.446 -0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.952 -2.561 3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.523 -2.570 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.193 -1.360 3.491 1.00 0.00 H new ATOM 464 N LYS A 30 13.023 1.721 0.598 1.00 0.00 N ATOM 465 CA LYS A 30 14.155 2.108 -0.240 1.00 0.00 C ATOM 466 C LYS A 30 15.463 1.691 0.391 1.00 0.00 C ATOM 467 O LYS A 30 16.419 1.296 -0.289 1.00 0.00 O ATOM 468 CB LYS A 30 14.122 3.642 -0.483 1.00 0.00 C ATOM 469 CG LYS A 30 13.496 4.039 -1.843 1.00 0.00 C ATOM 470 CD LYS A 30 12.170 3.346 -2.168 1.00 0.00 C ATOM 471 CE LYS A 30 11.780 3.655 -3.620 1.00 0.00 C ATOM 472 NZ LYS A 30 10.615 2.837 -3.998 1.00 0.00 N ATOM 0 H LYS A 30 12.480 2.507 0.955 1.00 0.00 H new ATOM 0 HA LYS A 30 14.075 1.595 -1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.558 4.117 0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.139 4.032 -0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.338 5.117 -1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.210 3.814 -2.635 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.264 2.269 -2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.390 3.690 -1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.545 4.714 -3.728 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.617 3.445 -4.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.349 3.045 -4.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.855 1.829 -3.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.817 3.059 -3.369 1.00 0.00 H new ATOM 486 N GLN A 31 15.535 1.800 1.704 1.00 0.00 N ATOM 487 CA GLN A 31 16.746 1.465 2.451 1.00 0.00 C ATOM 488 C GLN A 31 16.726 0.030 2.921 1.00 0.00 C ATOM 489 O GLN A 31 17.003 -0.277 4.090 1.00 0.00 O ATOM 490 CB GLN A 31 16.868 2.434 3.648 1.00 0.00 C ATOM 491 CG GLN A 31 18.297 3.001 3.938 1.00 0.00 C ATOM 492 CD GLN A 31 18.649 3.448 5.363 1.00 0.00 C ATOM 493 OE1 GLN A 31 19.800 3.707 5.676 1.00 0.00 O ATOM 494 NE2 GLN A 31 17.704 3.581 6.258 1.00 0.00 N ATOM 0 H GLN A 31 14.762 2.121 2.287 1.00 0.00 H new ATOM 0 HA GLN A 31 17.612 1.572 1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.195 3.274 3.478 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.516 1.919 4.542 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.018 2.238 3.646 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.451 3.855 3.279 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.737 3.369 6.014 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.935 3.897 7.200 1.00 0.00 H new ATOM 503 N SER A 32 16.416 -0.881 2.017 1.00 0.00 N ATOM 504 CA SER A 32 16.506 -2.312 2.298 1.00 0.00 C ATOM 505 C SER A 32 16.233 -3.124 1.053 1.00 0.00 C ATOM 506 O SER A 32 15.363 -4.004 1.017 1.00 0.00 O ATOM 507 CB SER A 32 15.562 -2.704 3.462 1.00 0.00 C ATOM 508 OG SER A 32 16.239 -2.787 4.722 1.00 0.00 O ATOM 0 H SER A 32 16.097 -0.659 1.074 1.00 0.00 H new ATOM 0 HA SER A 32 17.524 -2.538 2.615 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.758 -1.971 3.534 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.098 -3.665 3.240 1.00 0.00 H new ATOM 0 HG SER A 32 16.714 -1.947 4.894 1.00 0.00 H new