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+ -162:sc= 0 (180deg=-0.00887) 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 2.039 2.989 4.475 1.00 0.00 N ATOM 324 CA ALA A 22 2.918 2.320 3.518 1.00 0.00 C ATOM 325 C ALA A 22 3.631 3.295 2.609 1.00 0.00 C ATOM 326 O ALA A 22 4.584 2.924 1.899 1.00 0.00 O ATOM 327 CB ALA A 22 2.059 1.309 2.734 1.00 0.00 C ATOM 0 HA ALA A 22 3.717 1.801 4.047 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.683 0.788 2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.626 0.586 3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.260 1.837 2.214 1.00 0.00 H new ATOM 333 N ARG A 23 3.187 4.537 2.570 1.00 0.00 N ATOM 334 CA ARG A 23 3.815 5.563 1.739 1.00 0.00 C ATOM 335 C ARG A 23 5.190 5.923 2.252 1.00 0.00 C ATOM 336 O ARG A 23 6.170 5.979 1.493 1.00 0.00 O ATOM 337 CB ARG A 23 2.885 6.807 1.693 1.00 0.00 C ATOM 338 CG ARG A 23 2.470 7.256 0.267 1.00 0.00 C ATOM 339 CD ARG A 23 0.947 7.307 0.081 1.00 0.00 C ATOM 340 NE ARG A 23 0.614 8.529 -0.694 1.00 0.00 N ATOM 341 CZ ARG A 23 -0.358 8.637 -1.589 1.00 0.00 C ATOM 342 NH1 ARG A 23 -1.168 7.673 -1.912 1.00 0.00 N ATOM 343 NH2 ARG A 23 -0.504 9.773 -2.174 1.00 0.00 N ATOM 0 H ARG A 23 2.386 4.868 3.108 1.00 0.00 H new ATOM 0 HA ARG A 23 3.951 5.175 0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.984 6.591 2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.388 7.638 2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.890 8.241 0.064 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.898 6.571 -0.464 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.598 6.418 -0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.446 7.323 1.049 1.00 0.00 H new ATOM 0 HE ARG A 23 1.183 9.358 -0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.078 6.760 -1.466 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.894 7.830 -2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.116 10.549 -1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.240 9.898 -2.869 1.00 0.00 H new ATOM 357 N GLU A 24 5.288 6.201 3.538 1.00 0.00 N ATOM 358 CA GLU A 24 6.553 6.608 4.147 1.00 0.00 C ATOM 359 C GLU A 24 7.522 5.450 4.197 1.00 0.00 C ATOM 360 O GLU A 24 8.725 5.590 3.940 1.00 0.00 O ATOM 361 CB GLU A 24 6.266 7.164 5.569 1.00 0.00 C ATOM 362 CG GLU A 24 5.126 8.227 5.704 1.00 0.00 C ATOM 363 CD GLU A 24 4.414 8.362 7.052 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.824 9.082 7.953 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.285 7.607 7.154 1.00 0.00 O ATOM 0 H GLU A 24 4.505 6.154 4.190 1.00 0.00 H new ATOM 0 HA GLU A 24 7.017 7.388 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.022 6.323 6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.186 7.605 5.951 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.548 9.200 5.452 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.371 8.002 4.951 1.00 0.00 H new ATOM 372 N LEU A 25 7.009 4.278 4.521 1.00 0.00 N ATOM 373 CA LEU A 25 7.786 3.043 4.459 1.00 0.00 C ATOM 374 C LEU A 25 8.240 2.735 3.050 1.00 0.00 C ATOM 375 O LEU A 25 9.220 2.003 2.835 1.00 0.00 O ATOM 376 CB LEU A 25 6.966 1.856 5.044 1.00 0.00 C ATOM 377 CG LEU A 25 6.970 0.511 4.269 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.677 -0.651 5.229 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.961 0.491 3.109 1.00 0.00 C ATOM 0 H LEU A 25 6.047 4.150 4.834 1.00 0.00 H new ATOM 0 HA LEU A 25 8.681 3.185 5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.334 1.661 6.051 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.930 2.182 5.140 1.00 0.00 H new ATOM 0 HG LEU A 25 7.964 0.398 3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.682 -1.590 4.676 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.441 -0.683 6.005 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.699 -0.506 5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.007 -0.473 2.603 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.955 0.648 3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.204 1.284 2.402 1.00 0.00 H new ATOM 391 N ILE A 26 7.531 3.252 2.065 1.00 0.00 N ATOM 392 CA ILE A 26 7.894 3.063 0.663 1.00 0.00 C ATOM 393 C ILE A 26 9.096 3.899 0.291 1.00 0.00 C ATOM 394 O ILE A 26 9.922 3.511 -0.549 1.00 0.00 O ATOM 395 CB ILE A 26 6.664 3.347 -0.293 1.00 0.00 C ATOM 396 CG1 ILE A 26 5.791 2.094 -0.624 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.086 4.013 -1.639 1.00 0.00 C ATOM 398 CD1 ILE A 26 4.296 2.366 -0.885 1.00 0.00 C ATOM 0 H ILE A 26 6.691 3.813 2.207 1.00 0.00 H new ATOM 0 HA ILE A 26 8.172 2.018 0.530 1.00 0.00 H new ATOM 0 HB ILE A 26 6.056 4.037 0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.210 1.605 -1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.873 1.389 0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.202 4.184 -2.253 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.576 4.965 -1.436 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.775 3.356 -2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.788 1.427 -1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.850 2.822 -0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.192 3.041 -1.734 1.00 0.00 H new ATOM 410 N SER A 27 9.205 5.075 0.881 1.00 0.00 N ATOM 411 CA SER A 27 10.402 5.901 0.733 1.00 0.00 C ATOM 412 C SER A 27 11.591 5.239 1.393 1.00 0.00 C ATOM 413 O SER A 27 12.752 5.471 1.029 1.00 0.00 O ATOM 414 CB SER A 27 10.162 7.333 1.271 1.00 0.00 C ATOM 415 OG SER A 27 11.359 8.123 1.298 1.00 0.00 O ATOM 0 H SER A 27 8.480 5.486 1.470 1.00 0.00 H new ATOM 0 HA SER A 27 10.627 5.995 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.418 7.830 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.748 7.274 2.278 1.00 0.00 H new ATOM 0 HG SER A 27 11.153 9.017 1.643 1.00 0.00 H new ATOM 421 N ARG A 28 11.325 4.421 2.393 1.00 0.00 N ATOM 422 CA ARG A 28 12.350 3.580 3.008 1.00 0.00 C ATOM 423 C ARG A 28 12.675 2.383 2.145 1.00 0.00 C ATOM 424 O ARG A 28 13.795 1.849 2.174 1.00 0.00 O ATOM 425 CB ARG A 28 11.857 3.143 4.416 1.00 0.00 C ATOM 426 CG ARG A 28 12.701 2.027 5.088 1.00 0.00 C ATOM 427 CD ARG A 28 11.896 1.221 6.117 1.00 0.00 C ATOM 428 NE ARG A 28 12.750 1.002 7.311 1.00 0.00 N ATOM 429 CZ ARG A 28 13.744 0.128 7.397 1.00 0.00 C ATOM 430 NH1 ARG A 28 14.111 -0.663 6.432 1.00 0.00 N ATOM 431 NH2 ARG A 28 14.382 0.062 8.512 1.00 0.00 N ATOM 0 H ARG A 28 10.398 4.316 2.805 1.00 0.00 H new ATOM 0 HA ARG A 28 13.273 4.152 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.850 4.016 5.069 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.826 2.798 4.333 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.083 1.353 4.321 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.566 2.475 5.578 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.988 1.757 6.393 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.585 0.266 5.692 1.00 0.00 H new ATOM 0 HE ARG A 28 12.556 1.572 8.135 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.623 -0.635 5.536 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.886 -1.311 6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.117 0.668 9.288 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.153 -0.597 8.620 1.00 0.00 H new ATOM 445 N ILE A 29 11.709 1.924 1.372 1.00 0.00 N ATOM 446 CA ILE A 29 11.851 0.697 0.590 1.00 0.00 C ATOM 447 C ILE A 29 12.821 0.899 -0.550 1.00 0.00 C ATOM 448 O ILE A 29 13.613 0.015 -0.902 1.00 0.00 O ATOM 449 CB ILE A 29 10.447 0.173 0.081 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.654 -0.687 1.118 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.551 -0.644 -1.244 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.224 -0.208 1.442 1.00 0.00 C ATOM 0 H ILE A 29 10.805 2.384 1.264 1.00 0.00 H new ATOM 0 HA ILE A 29 12.262 -0.075 1.241 1.00 0.00 H new ATOM 0 HB ILE A 29 9.892 1.096 -0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.597 -1.709 0.744 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.224 -0.718 2.046 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.558 -0.977 -1.545 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.975 -0.015 -2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.193 -1.511 -1.087 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.772 -0.880 2.172 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.263 0.801 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.626 -0.206 0.531 1.00 0.00 H new ATOM 464 N LYS A 30 12.787 2.083 -1.135 1.00 0.00 N ATOM 465 CA LYS A 30 13.639 2.410 -2.276 1.00 0.00 C ATOM 466 C LYS A 30 15.100 2.327 -1.901 1.00 0.00 C ATOM 467 O LYS A 30 15.951 1.884 -2.684 1.00 0.00 O ATOM 468 CB LYS A 30 13.282 3.828 -2.802 1.00 0.00 C ATOM 469 CG LYS A 30 14.363 4.893 -2.490 1.00 0.00 C ATOM 470 CD LYS A 30 13.912 6.009 -1.544 1.00 0.00 C ATOM 471 CE LYS A 30 14.739 7.272 -1.819 1.00 0.00 C ATOM 472 NZ LYS A 30 14.161 7.996 -2.965 1.00 0.00 N ATOM 0 H LYS A 30 12.175 2.843 -0.839 1.00 0.00 H new ATOM 0 HA LYS A 30 13.462 1.683 -3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.132 3.780 -3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.336 4.143 -2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.229 4.394 -2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.692 5.342 -3.427 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.852 6.216 -1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.038 5.696 -0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.749 7.913 -0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.774 7.003 -2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.864 8.662 -3.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.892 7.317 -3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.319 8.522 -2.655 1.00 0.00 H new ATOM 486 N GLN A 31 15.420 2.777 -0.703 1.00 0.00 N ATOM 487 CA GLN A 31 16.790 2.745 -0.194 1.00 0.00 C ATOM 488 C GLN A 31 17.067 1.477 0.577 1.00 0.00 C ATOM 489 O GLN A 31 17.682 1.493 1.655 1.00 0.00 O ATOM 490 CB GLN A 31 17.009 3.989 0.697 1.00 0.00 C ATOM 491 CG GLN A 31 18.374 4.733 0.519 1.00 0.00 C ATOM 492 CD GLN A 31 18.861 5.676 1.626 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.201 6.644 1.966 1.00 0.00 O ATOM 494 NE2 GLN A 31 20.015 5.462 2.206 1.00 0.00 N ATOM 0 H GLN A 31 14.744 3.175 -0.051 1.00 0.00 H new ATOM 0 HA GLN A 31 17.485 2.760 -1.033 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.204 4.697 0.501 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.918 3.684 1.740 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.144 3.976 0.371 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.315 5.312 -0.403 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.581 4.658 1.935 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.348 6.100 2.929 1.00 0.00 H new ATOM 503 N SER A 32 16.645 0.350 0.035 1.00 0.00 N ATOM 504 CA SER A 32 16.856 -0.947 0.676 1.00 0.00 C ATOM 505 C SER A 32 16.429 -2.077 -0.231 1.00 0.00 C ATOM 506 O SER A 32 15.639 -2.954 0.143 1.00 0.00 O ATOM 507 CB SER A 32 16.130 -1.012 2.043 1.00 0.00 C ATOM 508 OG SER A 32 16.620 -2.062 2.883 1.00 0.00 O ATOM 0 H SER A 32 16.149 0.301 -0.855 1.00 0.00 H new ATOM 0 HA SER A 32 17.924 -1.063 0.863 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.247 -0.058 2.557 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.063 -1.155 1.876 1.00 0.00 H new ATOM 0 HG SER A 32 16.130 -2.058 3.732 1.00 0.00 H new