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= -0.301 X(o=-0.3,f=0) USER MOD Single : A 32 SER OG : rot 51:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 1.959 0.580 1.124 1.00 0.00 N ATOM 324 CA ALA A 22 2.983 0.727 0.093 1.00 0.00 C ATOM 325 C ALA A 22 3.780 1.996 0.282 1.00 0.00 C ATOM 326 O ALA A 22 4.970 2.073 -0.061 1.00 0.00 O ATOM 327 CB ALA A 22 2.276 0.669 -1.273 1.00 0.00 C ATOM 0 HA ALA A 22 3.712 -0.081 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.013 0.776 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.765 -0.288 -1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.549 1.478 -1.341 1.00 0.00 H new ATOM 333 N ARG A 23 3.138 3.026 0.800 1.00 0.00 N ATOM 334 CA ARG A 23 3.763 4.340 0.939 1.00 0.00 C ATOM 335 C ARG A 23 4.825 4.326 2.014 1.00 0.00 C ATOM 336 O ARG A 23 6.000 4.633 1.777 1.00 0.00 O ATOM 337 CB ARG A 23 2.658 5.389 1.243 1.00 0.00 C ATOM 338 CG ARG A 23 2.090 6.120 -0.003 1.00 0.00 C ATOM 339 CD ARG A 23 1.530 5.147 -1.049 1.00 0.00 C ATOM 340 NE ARG A 23 2.374 5.235 -2.268 1.00 0.00 N ATOM 341 CZ ARG A 23 2.028 4.810 -3.476 1.00 0.00 C ATOM 342 NH1 ARG A 23 0.887 4.254 -3.759 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.883 4.959 -4.425 1.00 0.00 N ATOM 0 H ARG A 23 2.176 2.983 1.136 1.00 0.00 H new ATOM 0 HA ARG A 23 4.263 4.607 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.837 4.891 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.063 6.133 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.302 6.806 0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.876 6.723 -0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.531 4.129 -0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.496 5.397 -1.285 1.00 0.00 H new ATOM 0 HE ARG A 23 3.297 5.658 -2.168 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.189 4.121 -3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.690 3.951 -4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.787 5.390 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.657 4.646 -5.369 1.00 0.00 H new ATOM 357 N GLU A 24 4.420 3.993 3.226 1.00 0.00 N ATOM 358 CA GLU A 24 5.345 3.851 4.344 1.00 0.00 C ATOM 359 C GLU A 24 6.434 2.835 4.054 1.00 0.00 C ATOM 360 O GLU A 24 7.627 3.069 4.298 1.00 0.00 O ATOM 361 CB GLU A 24 4.542 3.472 5.627 1.00 0.00 C ATOM 362 CG GLU A 24 5.482 3.194 6.859 1.00 0.00 C ATOM 363 CD GLU A 24 4.872 2.938 8.234 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.273 3.796 8.871 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.055 1.666 8.691 1.00 0.00 O ATOM 0 H GLU A 24 3.445 3.813 3.466 1.00 0.00 H new ATOM 0 HA GLU A 24 5.849 4.804 4.503 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.853 4.280 5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.938 2.587 5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.098 2.330 6.610 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.154 4.047 6.955 1.00 0.00 H new ATOM 372 N LEU A 25 6.039 1.677 3.562 1.00 0.00 N ATOM 373 CA LEU A 25 6.985 0.624 3.206 1.00 0.00 C ATOM 374 C LEU A 25 8.015 1.118 2.215 1.00 0.00 C ATOM 375 O LEU A 25 9.154 0.632 2.172 1.00 0.00 O ATOM 376 CB LEU A 25 6.237 -0.618 2.643 1.00 0.00 C ATOM 377 CG LEU A 25 7.078 -1.756 2.000 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.082 -2.987 2.917 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.572 -2.149 0.601 1.00 0.00 C ATOM 0 H LEU A 25 5.062 1.435 3.397 1.00 0.00 H new ATOM 0 HA LEU A 25 7.511 0.331 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.656 -1.053 3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.526 -0.267 1.895 1.00 0.00 H new ATOM 0 HG LEU A 25 8.093 -1.376 1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.673 -3.780 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.516 -2.721 3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.060 -3.335 3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.196 -2.948 0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.541 -2.495 0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.621 -1.284 -0.060 1.00 0.00 H new ATOM 391 N ILE A 26 7.629 2.066 1.383 1.00 0.00 N ATOM 392 CA ILE A 26 8.526 2.626 0.375 1.00 0.00 C ATOM 393 C ILE A 26 9.619 3.444 1.022 1.00 0.00 C ATOM 394 O ILE A 26 10.753 3.529 0.533 1.00 0.00 O ATOM 395 CB ILE A 26 7.728 3.462 -0.707 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.296 2.651 -1.971 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.504 4.728 -1.186 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.933 3.035 -2.583 1.00 0.00 C ATOM 0 H ILE A 26 6.693 2.471 1.381 1.00 0.00 H new ATOM 0 HA ILE A 26 9.002 1.798 -0.150 1.00 0.00 H new ATOM 0 HB ILE A 26 6.826 3.755 -0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.063 2.771 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.270 1.593 -1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.908 5.261 -1.927 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.695 5.382 -0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.452 4.427 -1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.736 2.409 -3.453 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.147 2.886 -1.843 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.952 4.082 -2.886 1.00 0.00 H new ATOM 410 N SER A 27 9.283 4.088 2.125 1.00 0.00 N ATOM 411 CA SER A 27 10.267 4.787 2.946 1.00 0.00 C ATOM 412 C SER A 27 11.304 3.833 3.493 1.00 0.00 C ATOM 413 O SER A 27 12.469 4.197 3.715 1.00 0.00 O ATOM 414 CB SER A 27 9.572 5.582 4.081 1.00 0.00 C ATOM 415 OG SER A 27 10.487 6.027 5.088 1.00 0.00 O ATOM 0 H SER A 27 8.328 4.144 2.479 1.00 0.00 H new ATOM 0 HA SER A 27 10.789 5.502 2.310 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.061 6.445 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.808 4.956 4.542 1.00 0.00 H new ATOM 0 HG SER A 27 9.999 6.523 5.778 1.00 0.00 H new ATOM 421 N ARG A 28 10.913 2.590 3.697 1.00 0.00 N ATOM 422 CA ARG A 28 11.838 1.542 4.129 1.00 0.00 C ATOM 423 C ARG A 28 12.627 0.973 2.972 1.00 0.00 C ATOM 424 O ARG A 28 13.760 0.492 3.136 1.00 0.00 O ATOM 425 CB ARG A 28 11.029 0.432 4.855 1.00 0.00 C ATOM 426 CG ARG A 28 11.892 -0.660 5.542 1.00 0.00 C ATOM 427 CD ARG A 28 11.168 -2.009 5.641 1.00 0.00 C ATOM 428 NE ARG A 28 11.891 -2.856 6.624 1.00 0.00 N ATOM 429 CZ ARG A 28 12.956 -3.601 6.363 1.00 0.00 C ATOM 430 NH1 ARG A 28 13.517 -3.694 5.193 1.00 0.00 N ATOM 431 NH2 ARG A 28 13.464 -4.273 7.335 1.00 0.00 N ATOM 0 H ARG A 28 9.952 2.272 3.571 1.00 0.00 H new ATOM 0 HA ARG A 28 12.567 1.975 4.814 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.393 0.899 5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.369 -0.048 4.133 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.819 -0.790 4.984 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.166 -0.325 6.542 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.134 -1.863 5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.140 -2.497 4.667 1.00 0.00 H new ATOM 0 HE ARG A 28 11.538 -2.865 7.581 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.138 -3.173 4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.336 -4.288 5.066 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.047 -4.220 8.264 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.284 -4.859 7.176 1.00 0.00 H new ATOM 445 N ILE A 29 12.055 1.007 1.784 1.00 0.00 N ATOM 446 CA ILE A 29 12.639 0.349 0.618 1.00 0.00 C ATOM 447 C ILE A 29 13.803 1.143 0.071 1.00 0.00 C ATOM 448 O ILE A 29 14.780 0.593 -0.457 1.00 0.00 O ATOM 449 CB ILE A 29 11.545 0.067 -0.491 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.734 -1.252 -0.277 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.134 0.047 -1.935 1.00 0.00 C ATOM 452 CD1 ILE A 29 11.388 -2.313 0.633 1.00 0.00 C ATOM 0 H ILE A 29 11.176 1.488 1.594 1.00 0.00 H new ATOM 0 HA ILE A 29 13.028 -0.618 0.938 1.00 0.00 H new ATOM 0 HB ILE A 29 10.862 0.910 -0.381 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.762 -0.992 0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.550 -1.703 -1.252 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.336 -0.151 -2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.588 1.013 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.890 -0.735 -2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.734 -3.182 0.707 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.346 -2.615 0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.546 -1.893 1.626 1.00 0.00 H new ATOM 464 N LYS A 30 13.721 2.456 0.179 1.00 0.00 N ATOM 465 CA LYS A 30 14.688 3.360 -0.440 1.00 0.00 C ATOM 466 C LYS A 30 15.985 3.390 0.333 1.00 0.00 C ATOM 467 O LYS A 30 17.079 3.534 -0.230 1.00 0.00 O ATOM 468 CB LYS A 30 14.066 4.782 -0.533 1.00 0.00 C ATOM 469 CG LYS A 30 13.403 5.073 -1.903 1.00 0.00 C ATOM 470 CD LYS A 30 12.243 4.138 -2.263 1.00 0.00 C ATOM 471 CE LYS A 30 12.282 3.839 -3.767 1.00 0.00 C ATOM 472 NZ LYS A 30 11.196 4.572 -4.441 1.00 0.00 N ATOM 0 H LYS A 30 12.983 2.932 0.698 1.00 0.00 H new ATOM 0 HA LYS A 30 14.920 2.999 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.322 4.898 0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.843 5.524 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.038 6.100 -1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.163 5.004 -2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.318 3.211 -1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.292 4.600 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.246 4.133 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.174 2.768 -3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.222 4.370 -5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.280 4.271 -4.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.319 5.593 -4.287 1.00 0.00 H new ATOM 486 N GLN A 31 15.885 3.282 1.644 1.00 0.00 N ATOM 487 CA GLN A 31 17.033 3.453 2.534 1.00 0.00 C ATOM 488 C GLN A 31 17.723 2.144 2.840 1.00 0.00 C ATOM 489 O GLN A 31 18.274 1.953 3.940 1.00 0.00 O ATOM 490 CB GLN A 31 16.538 4.121 3.838 1.00 0.00 C ATOM 491 CG GLN A 31 17.457 5.236 4.438 1.00 0.00 C ATOM 492 CD GLN A 31 17.514 5.420 5.960 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.655 6.525 6.457 1.00 0.00 O ATOM 494 NE2 GLN A 31 17.386 4.383 6.748 1.00 0.00 N ATOM 0 H GLN A 31 15.011 3.074 2.128 1.00 0.00 H new ATOM 0 HA GLN A 31 17.772 4.081 2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.555 4.553 3.649 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.406 3.344 4.591 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.473 5.045 4.092 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.146 6.186 4.004 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.267 3.451 6.350 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.405 4.506 7.760 1.00 0.00 H new ATOM 503 N SER A 32 17.692 1.211 1.907 1.00 0.00 N ATOM 504 CA SER A 32 18.391 -0.062 2.072 1.00 0.00 C ATOM 505 C SER A 32 18.462 -0.846 0.783 1.00 0.00 C ATOM 506 O SER A 32 18.453 -2.091 0.786 1.00 0.00 O ATOM 507 CB SER A 32 17.730 -0.895 3.203 1.00 0.00 C ATOM 508 OG SER A 32 18.478 -0.865 4.423 1.00 0.00 O ATOM 0 H SER A 32 17.191 1.305 1.024 1.00 0.00 H new ATOM 0 HA SER A 32 19.419 0.160 2.357 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.725 -0.515 3.389 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.624 -1.928 2.873 1.00 0.00 H new ATOM 0 HG SER A 32 18.676 0.064 4.663 1.00 0.00 H new