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+ 163:sc= -0.0333 (180deg=-0.31) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -52:sc= 0.141 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.309 -0.691 1.825 1.00 0.00 N ATOM 324 CA ALA A 22 3.250 -0.774 0.712 1.00 0.00 C ATOM 325 C ALA A 22 4.020 0.517 0.554 1.00 0.00 C ATOM 326 O ALA A 22 5.185 0.539 0.138 1.00 0.00 O ATOM 327 CB ALA A 22 2.450 -1.147 -0.548 1.00 0.00 C ATOM 0 HA ALA A 22 4.002 -1.541 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.126 -1.217 -1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.957 -2.107 -0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.699 -0.381 -0.742 1.00 0.00 H new ATOM 333 N ARG A 23 3.368 1.623 0.862 1.00 0.00 N ATOM 334 CA ARG A 23 4.004 2.938 0.844 1.00 0.00 C ATOM 335 C ARG A 23 5.013 3.080 1.962 1.00 0.00 C ATOM 336 O ARG A 23 6.010 3.810 1.842 1.00 0.00 O ATOM 337 CB ARG A 23 2.895 4.024 0.931 1.00 0.00 C ATOM 338 CG ARG A 23 3.296 5.322 1.681 1.00 0.00 C ATOM 339 CD ARG A 23 3.360 5.124 3.201 1.00 0.00 C ATOM 340 NE ARG A 23 2.731 6.301 3.851 1.00 0.00 N ATOM 341 CZ ARG A 23 2.913 6.676 5.110 1.00 0.00 C ATOM 342 NH1 ARG A 23 3.675 6.052 5.958 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.292 7.728 5.512 1.00 0.00 N ATOM 0 H ARG A 23 2.385 1.641 1.132 1.00 0.00 H new ATOM 0 HA ARG A 23 4.559 3.062 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.588 4.289 -0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.025 3.592 1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.267 5.661 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.578 6.108 1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.840 4.209 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.395 5.018 3.527 1.00 0.00 H new ATOM 0 HE ARG A 23 2.105 6.870 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.181 5.215 5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.767 6.399 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.687 8.240 4.870 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.404 8.051 6.473 1.00 0.00 H new ATOM 357 N GLU A 24 4.797 2.372 3.056 1.00 0.00 N ATOM 358 CA GLU A 24 5.694 2.430 4.204 1.00 0.00 C ATOM 359 C GLU A 24 6.883 1.499 4.041 1.00 0.00 C ATOM 360 O GLU A 24 8.034 1.858 4.323 1.00 0.00 O ATOM 361 CB GLU A 24 4.902 2.114 5.514 1.00 0.00 C ATOM 362 CG GLU A 24 5.838 2.091 6.780 1.00 0.00 C ATOM 363 CD GLU A 24 5.223 1.977 8.172 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.001 2.574 8.285 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.774 1.405 9.104 1.00 0.00 O ATOM 0 H GLU A 24 4.002 1.744 3.177 1.00 0.00 H new ATOM 0 HA GLU A 24 6.095 3.441 4.271 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.121 2.861 5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.405 1.149 5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.529 1.256 6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.434 3.003 6.761 1.00 0.00 H new ATOM 372 N LEU A 25 6.618 0.277 3.622 1.00 0.00 N ATOM 373 CA LEU A 25 7.668 -0.674 3.270 1.00 0.00 C ATOM 374 C LEU A 25 8.538 -0.171 2.139 1.00 0.00 C ATOM 375 O LEU A 25 9.665 -0.649 1.937 1.00 0.00 O ATOM 376 CB LEU A 25 7.052 -2.057 2.907 1.00 0.00 C ATOM 377 CG LEU A 25 7.503 -2.744 1.589 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.212 -4.250 1.655 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.832 -2.139 0.345 1.00 0.00 C ATOM 0 H LEU A 25 5.672 -0.089 3.514 1.00 0.00 H new ATOM 0 HA LEU A 25 8.307 -0.787 4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.266 -2.741 3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.969 -1.938 2.865 1.00 0.00 H new ATOM 0 HG LEU A 25 8.575 -2.574 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.532 -4.723 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.755 -4.689 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.142 -4.408 1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.184 -2.657 -0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.751 -2.249 0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.085 -1.081 0.273 1.00 0.00 H new ATOM 391 N ILE A 26 8.030 0.765 1.361 1.00 0.00 N ATOM 392 CA ILE A 26 8.825 1.445 0.341 1.00 0.00 C ATOM 393 C ILE A 26 9.848 2.362 0.969 1.00 0.00 C ATOM 394 O ILE A 26 10.953 2.562 0.445 1.00 0.00 O ATOM 395 CB ILE A 26 7.901 2.211 -0.691 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.555 1.400 -1.982 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.492 3.587 -1.128 1.00 0.00 C ATOM 398 CD1 ILE A 26 6.156 1.652 -2.580 1.00 0.00 C ATOM 0 H ILE A 26 7.061 1.079 1.413 1.00 0.00 H new ATOM 0 HA ILE A 26 9.372 0.686 -0.219 1.00 0.00 H new ATOM 0 HB ILE A 26 6.980 2.361 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.301 1.629 -2.743 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.646 0.338 -1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.815 4.066 -1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.613 4.225 -0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.462 3.433 -1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.025 1.038 -3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.394 1.392 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.059 2.704 -2.847 1.00 0.00 H new ATOM 410 N SER A 27 9.486 2.967 2.085 1.00 0.00 N ATOM 411 CA SER A 27 10.435 3.729 2.892 1.00 0.00 C ATOM 412 C SER A 27 11.516 2.825 3.442 1.00 0.00 C ATOM 413 O SER A 27 12.667 3.228 3.654 1.00 0.00 O ATOM 414 CB SER A 27 9.707 4.503 4.018 1.00 0.00 C ATOM 415 OG SER A 27 10.584 4.902 5.077 1.00 0.00 O ATOM 0 H SER A 27 8.537 2.948 2.459 1.00 0.00 H new ATOM 0 HA SER A 27 10.918 4.467 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.231 5.387 3.595 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.913 3.878 4.427 1.00 0.00 H new ATOM 0 HG SER A 27 10.074 5.387 5.759 1.00 0.00 H new ATOM 421 N ARG A 28 11.166 1.571 3.657 1.00 0.00 N ATOM 422 CA ARG A 28 12.128 0.535 4.034 1.00 0.00 C ATOM 423 C ARG A 28 12.952 0.075 2.855 1.00 0.00 C ATOM 424 O ARG A 28 14.093 -0.394 3.007 1.00 0.00 O ATOM 425 CB ARG A 28 11.348 -0.651 4.669 1.00 0.00 C ATOM 426 CG ARG A 28 12.103 -2.007 4.679 1.00 0.00 C ATOM 427 CD ARG A 28 11.362 -3.095 3.888 1.00 0.00 C ATOM 428 NE ARG A 28 11.598 -4.402 4.552 1.00 0.00 N ATOM 429 CZ ARG A 28 10.942 -4.857 5.611 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.995 -4.209 6.222 1.00 0.00 N ATOM 431 NH2 ARG A 28 11.269 -6.018 6.058 1.00 0.00 N ATOM 0 H ARG A 28 10.206 1.234 3.577 1.00 0.00 H new ATOM 0 HA ARG A 28 12.832 0.947 4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.091 -0.388 5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.410 -0.779 4.129 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.098 -1.869 4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.237 -2.338 5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.295 -2.876 3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.718 -3.123 2.858 1.00 0.00 H new ATOM 0 HE ARG A 28 12.326 -5.000 4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.713 -3.286 5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.534 -4.623 7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.008 -6.551 5.600 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.789 -6.405 6.871 1.00 0.00 H new ATOM 445 N ILE A 29 12.396 0.171 1.663 1.00 0.00 N ATOM 446 CA ILE A 29 13.064 -0.309 0.454 1.00 0.00 C ATOM 447 C ILE A 29 14.281 0.542 0.162 1.00 0.00 C ATOM 448 O ILE A 29 15.319 0.076 -0.323 1.00 0.00 O ATOM 449 CB ILE A 29 12.076 -0.370 -0.780 1.00 0.00 C ATOM 450 CG1 ILE A 29 11.277 -1.707 -0.911 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.789 -0.098 -2.141 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.740 -1.577 -0.942 1.00 0.00 C ATOM 0 H ILE A 29 11.476 0.579 1.498 1.00 0.00 H new ATOM 0 HA ILE A 29 13.397 -1.332 0.630 1.00 0.00 H new ATOM 0 HB ILE A 29 11.367 0.429 -0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.597 -2.211 -1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.550 -2.353 -0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.061 -0.153 -2.950 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.239 0.895 -2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.566 -0.846 -2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.293 -2.567 -1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.396 -1.109 -0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.444 -0.964 -1.793 1.00 0.00 H new ATOM 464 N LYS A 30 14.169 1.821 0.485 1.00 0.00 N ATOM 465 CA LYS A 30 15.302 2.739 0.429 1.00 0.00 C ATOM 466 C LYS A 30 16.348 2.362 1.454 1.00 0.00 C ATOM 467 O LYS A 30 17.552 2.594 1.283 1.00 0.00 O ATOM 468 CB LYS A 30 14.805 4.193 0.657 1.00 0.00 C ATOM 469 CG LYS A 30 14.315 4.893 -0.634 1.00 0.00 C ATOM 470 CD LYS A 30 12.845 4.644 -0.982 1.00 0.00 C ATOM 471 CE LYS A 30 12.470 5.478 -2.215 1.00 0.00 C ATOM 472 NZ LYS A 30 13.173 4.946 -3.396 1.00 0.00 N ATOM 0 H LYS A 30 13.297 2.252 0.792 1.00 0.00 H new ATOM 0 HA LYS A 30 15.764 2.673 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.992 4.180 1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.613 4.780 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.472 5.967 -0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.933 4.560 -1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.680 3.585 -1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.209 4.913 -0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.392 5.447 -2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.739 6.522 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.719 5.303 -4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.167 5.252 -3.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.130 3.907 -3.387 1.00 0.00 H new ATOM 486 N GLN A 31 15.896 1.798 2.558 1.00 0.00 N ATOM 487 CA GLN A 31 16.782 1.239 3.575 1.00 0.00 C ATOM 488 C GLN A 31 17.103 -0.210 3.297 1.00 0.00 C ATOM 489 O GLN A 31 16.976 -1.082 4.173 1.00 0.00 O ATOM 490 CB GLN A 31 16.101 1.396 4.955 1.00 0.00 C ATOM 491 CG GLN A 31 17.031 1.796 6.148 1.00 0.00 C ATOM 492 CD GLN A 31 16.737 1.233 7.544 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.229 0.179 7.916 1.00 0.00 O ATOM 494 NE2 GLN A 31 15.928 1.872 8.350 1.00 0.00 N ATOM 0 H GLN A 31 14.904 1.712 2.780 1.00 0.00 H new ATOM 0 HA GLN A 31 17.729 1.778 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.317 2.148 4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.612 0.454 5.204 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.048 1.505 5.884 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.020 2.883 6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.507 2.754 8.057 1.00 0.00 H new ATOM 0 HE22 GLN A 31 15.718 1.488 9.271 1.00 0.00 H new ATOM 503 N SER A 32 17.548 -0.499 2.089 1.00 0.00 N ATOM 504 CA SER A 32 17.929 -1.858 1.712 1.00 0.00 C ATOM 505 C SER A 32 18.597 -1.892 0.358 1.00 0.00 C ATOM 506 O SER A 32 18.365 -2.801 -0.457 1.00 0.00 O ATOM 507 CB SER A 32 16.702 -2.804 1.759 1.00 0.00 C ATOM 508 OG SER A 32 17.064 -4.188 1.700 1.00 0.00 O ATOM 0 H SER A 32 17.657 0.189 1.344 1.00 0.00 H new ATOM 0 HA SER A 32 18.659 -2.214 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.141 -2.619 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.038 -2.571 0.927 1.00 0.00 H new ATOM 0 HG SER A 32 17.653 -4.340 0.932 1.00 0.00 H new