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) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 1.845 2.739 5.137 1.00 0.00 N ATOM 324 CA ALA A 22 2.869 2.057 4.348 1.00 0.00 C ATOM 325 C ALA A 22 3.931 3.000 3.831 1.00 0.00 C ATOM 326 O ALA A 22 4.969 2.557 3.302 1.00 0.00 O ATOM 327 CB ALA A 22 2.146 1.310 3.210 1.00 0.00 C ATOM 0 HA ALA A 22 3.412 1.352 4.977 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.878 0.786 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.447 0.590 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.601 2.025 2.594 1.00 0.00 H new ATOM 333 N ARG A 23 3.711 4.296 3.929 1.00 0.00 N ATOM 334 CA ARG A 23 4.645 5.289 3.400 1.00 0.00 C ATOM 335 C ARG A 23 5.910 5.348 4.224 1.00 0.00 C ATOM 336 O ARG A 23 7.028 5.433 3.693 1.00 0.00 O ATOM 337 CB ARG A 23 3.935 6.669 3.354 1.00 0.00 C ATOM 338 CG ARG A 23 3.625 7.197 1.928 1.00 0.00 C ATOM 339 CD ARG A 23 2.581 6.341 1.198 1.00 0.00 C ATOM 340 NE ARG A 23 3.111 6.015 -0.151 1.00 0.00 N ATOM 341 CZ ARG A 23 2.769 6.621 -1.283 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.919 7.601 -1.365 1.00 0.00 N ATOM 343 NH2 ARG A 23 3.322 6.208 -2.370 1.00 0.00 N ATOM 0 H ARG A 23 2.885 4.696 4.374 1.00 0.00 H new ATOM 0 HA ARG A 23 4.942 5.003 2.391 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.001 6.599 3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.559 7.400 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.266 8.224 1.995 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.545 7.218 1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.379 5.428 1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.637 6.880 1.116 1.00 0.00 H new ATOM 0 HE ARG A 23 3.796 5.262 -0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.465 7.954 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.706 8.017 -2.272 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.995 5.442 -2.341 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.087 6.646 -3.260 1.00 0.00 H new ATOM 357 N GLU A 24 5.762 5.334 5.536 1.00 0.00 N ATOM 358 CA GLU A 24 6.902 5.435 6.445 1.00 0.00 C ATOM 359 C GLU A 24 7.646 4.123 6.524 1.00 0.00 C ATOM 360 O GLU A 24 8.880 4.072 6.606 1.00 0.00 O ATOM 361 CB GLU A 24 6.384 5.877 7.842 1.00 0.00 C ATOM 362 CG GLU A 24 5.410 7.101 7.888 1.00 0.00 C ATOM 363 CD GLU A 24 4.431 7.210 9.059 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.959 6.234 9.626 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.136 8.493 9.409 1.00 0.00 O ATOM 0 H GLU A 24 4.859 5.253 6.004 1.00 0.00 H new ATOM 0 HA GLU A 24 7.607 6.177 6.071 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.880 5.026 8.300 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.248 6.109 8.465 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.015 8.007 7.876 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.827 7.096 6.967 1.00 0.00 H new ATOM 372 N LEU A 25 6.901 3.033 6.527 1.00 0.00 N ATOM 373 CA LEU A 25 7.480 1.695 6.440 1.00 0.00 C ATOM 374 C LEU A 25 8.238 1.501 5.147 1.00 0.00 C ATOM 375 O LEU A 25 9.163 0.677 5.059 1.00 0.00 O ATOM 376 CB LEU A 25 6.373 0.612 6.598 1.00 0.00 C ATOM 377 CG LEU A 25 6.371 -0.591 5.616 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.868 -1.853 6.331 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.520 -0.331 4.362 1.00 0.00 C ATOM 0 H LEU A 25 5.883 3.044 6.589 1.00 0.00 H new ATOM 0 HA LEU A 25 8.193 1.587 7.257 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.440 0.214 7.610 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.407 1.110 6.515 1.00 0.00 H new ATOM 0 HG LEU A 25 7.400 -0.733 5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.870 -2.691 5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.522 -2.079 7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.854 -1.686 6.694 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.555 -1.205 3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.488 -0.138 4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.913 0.535 3.829 1.00 0.00 H new ATOM 391 N ILE A 26 7.855 2.226 4.114 1.00 0.00 N ATOM 392 CA ILE A 26 8.515 2.134 2.813 1.00 0.00 C ATOM 393 C ILE A 26 9.940 2.629 2.888 1.00 0.00 C ATOM 394 O ILE A 26 10.810 2.231 2.099 1.00 0.00 O ATOM 395 CB ILE A 26 7.688 2.887 1.692 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.655 1.993 0.933 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.598 3.581 0.632 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.415 2.722 0.376 1.00 0.00 C ATOM 0 H ILE A 26 7.084 2.893 4.145 1.00 0.00 H new ATOM 0 HA ILE A 26 8.552 1.082 2.531 1.00 0.00 H new ATOM 0 HB ILE A 26 7.136 3.636 2.260 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.167 1.503 0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.318 1.207 1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.976 4.081 -0.111 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.235 4.315 1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.220 2.833 0.140 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.768 2.005 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.868 3.188 1.196 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.731 3.488 -0.332 1.00 0.00 H new ATOM 410 N SER A 27 10.204 3.526 3.820 1.00 0.00 N ATOM 411 CA SER A 27 11.568 3.965 4.103 1.00 0.00 C ATOM 412 C SER A 27 12.397 2.828 4.652 1.00 0.00 C ATOM 413 O SER A 27 13.610 2.734 4.426 1.00 0.00 O ATOM 414 CB SER A 27 11.570 5.185 5.057 1.00 0.00 C ATOM 415 OG SER A 27 12.657 5.161 5.989 1.00 0.00 O ATOM 0 H SER A 27 9.491 3.970 4.399 1.00 0.00 H new ATOM 0 HA SER A 27 12.026 4.282 3.166 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.623 6.101 4.468 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.628 5.213 5.605 1.00 0.00 H new ATOM 0 HG SER A 27 12.612 5.953 6.565 1.00 0.00 H new ATOM 421 N ARG A 28 11.755 1.950 5.400 1.00 0.00 N ATOM 422 CA ARG A 28 12.390 0.720 5.868 1.00 0.00 C ATOM 423 C ARG A 28 12.560 -0.286 4.753 1.00 0.00 C ATOM 424 O ARG A 28 13.482 -1.120 4.772 1.00 0.00 O ATOM 425 CB ARG A 28 11.544 0.132 7.032 1.00 0.00 C ATOM 426 CG ARG A 28 12.219 -1.030 7.808 1.00 0.00 C ATOM 427 CD ARG A 28 11.324 -2.273 7.901 1.00 0.00 C ATOM 428 NE ARG A 28 11.930 -3.215 8.875 1.00 0.00 N ATOM 429 CZ ARG A 28 12.924 -4.055 8.617 1.00 0.00 C ATOM 430 NH1 ARG A 28 13.511 -4.164 7.462 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.327 -4.809 9.578 1.00 0.00 N ATOM 0 H ARG A 28 10.787 2.062 5.701 1.00 0.00 H new ATOM 0 HA ARG A 28 13.393 0.954 6.226 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.313 0.933 7.734 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.595 -0.222 6.629 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.155 -1.296 7.316 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.472 -0.693 8.813 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.319 -1.994 8.218 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.230 -2.746 6.924 1.00 0.00 H new ATOM 0 HE ARG A 28 11.551 -3.217 9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.212 -3.580 6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.270 -4.833 7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.885 -4.747 10.495 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.089 -5.469 9.423 1.00 0.00 H new ATOM 445 N ILE A 29 11.691 -0.240 3.762 1.00 0.00 N ATOM 446 CA ILE A 29 11.671 -1.244 2.700 1.00 0.00 C ATOM 447 C ILE A 29 12.855 -1.071 1.777 1.00 0.00 C ATOM 448 O ILE A 29 13.433 -2.039 1.265 1.00 0.00 O ATOM 449 CB ILE A 29 10.301 -1.226 1.907 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.147 -2.034 2.582 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.446 -1.726 0.436 1.00 0.00 C ATOM 452 CD1 ILE A 29 7.900 -1.220 2.984 1.00 0.00 C ATOM 0 H ILE A 29 10.981 0.486 3.664 1.00 0.00 H new ATOM 0 HA ILE A 29 11.753 -2.226 3.165 1.00 0.00 H new ATOM 0 HB ILE A 29 10.028 -0.171 1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.836 -2.825 1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.543 -2.520 3.474 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.475 -1.691 -0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.148 -1.086 -0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.817 -2.751 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.165 -1.882 3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.185 -0.446 3.696 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.467 -0.756 2.098 1.00 0.00 H new ATOM 464 N LYS A 30 13.248 0.171 1.559 1.00 0.00 N ATOM 465 CA LYS A 30 14.332 0.498 0.635 1.00 0.00 C ATOM 466 C LYS A 30 15.642 -0.121 1.065 1.00 0.00 C ATOM 467 O LYS A 30 16.519 -0.419 0.237 1.00 0.00 O ATOM 468 CB LYS A 30 14.469 2.044 0.522 1.00 0.00 C ATOM 469 CG LYS A 30 15.790 2.590 1.118 1.00 0.00 C ATOM 470 CD LYS A 30 15.615 3.573 2.280 1.00 0.00 C ATOM 471 CE LYS A 30 15.242 4.953 1.724 1.00 0.00 C ATOM 472 NZ LYS A 30 16.460 5.770 1.581 1.00 0.00 N ATOM 0 H LYS A 30 12.830 0.983 2.013 1.00 0.00 H new ATOM 0 HA LYS A 30 14.085 0.081 -0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.407 2.331 -0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.628 2.514 1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.392 1.749 1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.353 3.083 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.838 3.219 2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.537 3.638 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.747 4.846 0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.536 5.447 2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.208 6.706 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.914 5.882 2.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.119 5.300 0.928 1.00 0.00 H new ATOM 486 N GLN A 31 15.822 -0.307 2.358 1.00 0.00 N ATOM 487 CA GLN A 31 17.104 -0.732 2.919 1.00 0.00 C ATOM 488 C GLN A 31 17.235 -2.235 3.016 1.00 0.00 C ATOM 489 O GLN A 31 17.919 -2.760 3.915 1.00 0.00 O ATOM 490 CB GLN A 31 17.255 -0.086 4.317 1.00 0.00 C ATOM 491 CG GLN A 31 18.664 0.498 4.664 1.00 0.00 C ATOM 492 CD GLN A 31 19.028 0.750 6.132 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.176 0.619 6.529 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.107 1.136 6.978 1.00 0.00 N ATOM 0 H GLN A 31 15.089 -0.170 3.054 1.00 0.00 H new ATOM 0 HA GLN A 31 17.898 -0.404 2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.522 0.716 4.404 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.000 -0.834 5.068 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.411 -0.181 4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.767 1.445 4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.143 1.251 6.665 1.00 0.00 H new ATOM 0 HE22 GLN A 31 18.353 1.322 7.950 1.00 0.00 H new ATOM 503 N SER A 32 16.591 -2.961 2.122 1.00 0.00 N ATOM 504 CA SER A 32 16.784 -4.407 2.024 1.00 0.00 C ATOM 505 C SER A 32 15.971 -5.011 0.904 1.00 0.00 C ATOM 506 O SER A 32 15.450 -6.133 1.013 1.00 0.00 O ATOM 507 CB SER A 32 16.469 -5.091 3.380 1.00 0.00 C ATOM 508 OG SER A 32 17.547 -5.904 3.856 1.00 0.00 O ATOM 0 H SER A 32 15.927 -2.578 1.449 1.00 0.00 H new ATOM 0 HA SER A 32 17.832 -4.585 1.784 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.241 -4.327 4.123 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.576 -5.707 3.272 1.00 0.00 H new ATOM 0 HG SER A 32 17.297 -6.309 4.713 1.00 0.00 H new