USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 6.475 1.964 9.362 1.00 0.00 N ATOM 392 CA GLY A 29 6.330 3.382 9.083 1.00 0.00 C ATOM 393 C GLY A 29 5.250 4.007 9.967 1.00 0.00 C ATOM 394 O GLY A 29 5.509 4.980 10.675 1.00 0.00 O ATOM 0 HA2 GLY A 29 7.281 3.888 9.251 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.074 3.525 8.033 1.00 0.00 H new ATOM 398 N MET A 30 4.062 3.424 9.899 1.00 0.00 N ATOM 399 CA MET A 30 2.942 3.912 10.686 1.00 0.00 C ATOM 400 C MET A 30 3.289 3.941 12.176 1.00 0.00 C ATOM 401 O MET A 30 3.114 4.962 12.837 1.00 0.00 O ATOM 402 CB MET A 30 1.728 3.010 10.460 1.00 0.00 C ATOM 403 CG MET A 30 0.934 3.454 9.231 1.00 0.00 C ATOM 404 SD MET A 30 -0.815 3.263 9.531 1.00 0.00 S ATOM 405 CE MET A 30 -1.466 4.368 8.290 1.00 0.00 C ATOM 0 H MET A 30 3.851 2.618 9.311 1.00 0.00 H new ATOM 0 HA MET A 30 2.714 4.929 10.367 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.056 1.979 10.332 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.085 3.033 11.340 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.160 4.495 8.999 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.229 2.863 8.364 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.555 4.369 8.339 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.094 5.377 8.470 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.147 4.034 7.302 1.00 0.00 H new ATOM 413 N ILE A 31 3.776 2.806 12.658 1.00 0.00 N ATOM 414 CA ILE A 31 4.149 2.689 14.058 1.00 0.00 C ATOM 415 C ILE A 31 5.140 3.798 14.412 1.00 0.00 C ATOM 416 O ILE A 31 4.917 4.558 15.354 1.00 0.00 O ATOM 417 CB ILE A 31 4.669 1.281 14.356 1.00 0.00 C ATOM 418 CG1 ILE A 31 5.040 1.136 15.833 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.834 0.920 13.434 1.00 0.00 C ATOM 420 CD1 ILE A 31 5.609 -0.255 16.121 1.00 0.00 C ATOM 0 H ILE A 31 3.921 1.961 12.105 1.00 0.00 H new ATOM 0 HA ILE A 31 3.277 2.825 14.698 1.00 0.00 H new ATOM 0 HB ILE A 31 3.868 0.571 14.154 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.773 1.896 16.104 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.159 1.308 16.452 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.184 -0.085 13.667 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.502 0.957 12.396 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.647 1.631 13.580 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.865 -0.332 17.178 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.865 -1.011 15.872 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.504 -0.414 15.519 1.00 0.00 H new ATOM 431 N SER A 32 6.214 3.857 13.639 1.00 0.00 N ATOM 432 CA SER A 32 7.240 4.862 13.860 1.00 0.00 C ATOM 433 C SER A 32 6.593 6.228 14.101 1.00 0.00 C ATOM 434 O SER A 32 7.090 7.022 14.897 1.00 0.00 O ATOM 435 CB SER A 32 8.205 4.934 12.674 1.00 0.00 C ATOM 436 OG SER A 32 9.262 5.862 12.902 1.00 0.00 O ATOM 0 H SER A 32 6.396 3.225 12.859 1.00 0.00 H new ATOM 0 HA SER A 32 7.812 4.577 14.743 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.624 3.945 12.487 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.657 5.222 11.777 1.00 0.00 H new ATOM 0 HG SER A 32 9.857 5.878 12.123 1.00 0.00 H new ATOM 441 N GLY A 33 5.495 6.458 13.396 1.00 0.00 N ATOM 442 CA GLY A 33 4.774 7.714 13.524 1.00 0.00 C ATOM 443 C GLY A 33 3.963 7.751 14.821 1.00 0.00 C ATOM 444 O GLY A 33 3.847 8.800 15.455 1.00 0.00 O ATOM 0 H GLY A 33 5.087 5.797 12.735 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.479 8.545 13.508 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.108 7.844 12.671 1.00 0.00 H new ATOM 448 N TRP A 34 3.423 6.596 15.178 1.00 0.00 N ATOM 449 CA TRP A 34 2.627 6.483 16.388 1.00 0.00 C ATOM 450 C TRP A 34 3.525 6.827 17.578 1.00 0.00 C ATOM 451 O TRP A 34 3.233 7.753 18.334 1.00 0.00 O ATOM 452 CB TRP A 34 1.991 5.096 16.499 1.00 0.00 C ATOM 453 CG TRP A 34 0.856 5.012 17.522 1.00 0.00 C ATOM 454 CD1 TRP A 34 -0.179 5.849 17.677 1.00 0.00 C ATOM 455 CD2 TRP A 34 0.682 3.995 18.530 1.00 0.00 C ATOM 456 NE1 TRP A 34 -1.003 5.449 18.708 1.00 0.00 N ATOM 457 CE2 TRP A 34 -0.464 4.285 19.244 1.00 0.00 C ATOM 458 CE3 TRP A 34 1.465 2.868 18.831 1.00 0.00 C ATOM 459 CZ2 TRP A 34 -0.928 3.496 20.303 1.00 0.00 C ATOM 460 CZ3 TRP A 34 0.988 2.089 19.892 1.00 0.00 C ATOM 461 CH2 TRP A 34 -0.163 2.367 20.620 1.00 0.00 C ATOM 0 H TRP A 34 3.521 5.729 14.650 1.00 0.00 H new ATOM 0 HA TRP A 34 1.792 7.184 16.368 1.00 0.00 H new ATOM 0 HB2 TRP A 34 1.608 4.804 15.521 1.00 0.00 H new ATOM 0 HB3 TRP A 34 2.762 4.374 16.767 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -0.347 6.727 17.071 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.852 5.921 19.020 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.365 2.622 18.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.828 3.745 20.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 1.554 1.210 20.164 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -0.466 1.715 21.426 1.00 0.00 H new ATOM 471 N ALA A 35 4.599 6.061 17.709 1.00 0.00 N ATOM 472 CA ALA A 35 5.541 6.272 18.795 1.00 0.00 C ATOM 473 C ALA A 35 6.116 7.686 18.696 1.00 0.00 C ATOM 474 O ALA A 35 6.279 8.366 19.708 1.00 0.00 O ATOM 475 CB ALA A 35 6.627 5.196 18.745 1.00 0.00 C ATOM 0 H ALA A 35 4.837 5.294 17.081 1.00 0.00 H new ATOM 0 HA ALA A 35 5.041 6.186 19.760 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.334 5.354 19.560 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.169 4.212 18.848 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.153 5.254 17.792 1.00 0.00 H new ATOM 481 N SER A 36 6.411 8.087 17.468 1.00 0.00 N ATOM 482 CA SER A 36 6.965 9.407 17.224 1.00 0.00 C ATOM 483 C SER A 36 5.971 10.483 17.666 1.00 0.00 C ATOM 484 O SER A 36 6.370 11.546 18.140 1.00 0.00 O ATOM 485 CB SER A 36 7.324 9.591 15.748 1.00 0.00 C ATOM 486 OG SER A 36 7.753 10.919 15.464 1.00 0.00 O ATOM 0 H SER A 36 6.276 7.520 16.631 1.00 0.00 H new ATOM 0 HA SER A 36 7.880 9.505 17.808 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.113 8.890 15.477 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.458 9.350 15.132 1.00 0.00 H new ATOM 0 HG SER A 36 7.974 10.995 14.512 1.00 0.00 H new ATOM 491 N GLY A 37 4.695 10.169 17.496 1.00 0.00 N ATOM 492 CA GLY A 37 3.640 11.095 17.871 1.00 0.00 C ATOM 493 C GLY A 37 3.543 11.228 19.393 1.00 0.00 C ATOM 494 O GLY A 37 3.627 12.331 19.929 1.00 0.00 O ATOM 0 H GLY A 37 4.368 9.286 17.104 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.834 12.072 17.429 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.687 10.748 17.471 1.00 0.00 H new ATOM 498 N LEU A 38 3.366 10.088 20.045 1.00 0.00 N ATOM 499 CA LEU A 38 3.257 10.063 21.493 1.00 0.00 C ATOM 500 C LEU A 38 4.589 10.498 22.108 1.00 0.00 C ATOM 501 O LEU A 38 4.623 11.379 22.965 1.00 0.00 O ATOM 502 CB LEU A 38 2.777 8.692 21.971 1.00 0.00 C ATOM 503 CG LEU A 38 3.624 7.495 21.534 1.00 0.00 C ATOM 504 CD1 LEU A 38 4.689 7.166 22.583 1.00 0.00 C ATOM 505 CD2 LEU A 38 2.743 6.287 21.214 1.00 0.00 C ATOM 0 H LEU A 38 3.295 9.175 19.596 1.00 0.00 H new ATOM 0 HA LEU A 38 2.503 10.774 21.830 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.734 8.703 23.060 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.758 8.541 21.614 1.00 0.00 H new ATOM 0 HG LEU A 38 4.147 7.763 20.616 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.277 6.312 22.249 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.344 8.027 22.719 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.205 6.925 23.530 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.370 5.451 20.906 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.174 6.007 22.100 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.056 6.541 20.407 1.00 0.00 H new ATOM 516 N ALA A 39 5.653 9.857 21.647 1.00 0.00 N ATOM 517 CA ALA A 39 6.985 10.167 22.141 1.00 0.00 C ATOM 518 C ALA A 39 7.373 11.579 21.699 1.00 0.00 C ATOM 519 O ALA A 39 8.139 12.258 22.381 1.00 0.00 O ATOM 520 CB ALA A 39 7.972 9.109 21.645 1.00 0.00 C ATOM 0 H ALA A 39 5.620 9.125 20.937 1.00 0.00 H new ATOM 0 HA ALA A 39 7.005 10.146 23.231 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.971 9.341 22.015 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.668 8.128 22.011 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.981 9.103 20.555 1.00 0.00 H new ATOM 526 N GLY A 40 6.826 11.980 20.560 1.00 0.00 N ATOM 527 CA GLY A 40 7.106 13.299 20.019 1.00 0.00 C ATOM 528 C GLY A 40 7.168 14.346 21.133 1.00 0.00 C ATOM 529 O GLY A 40 8.009 15.244 21.100 1.00 0.00 O ATOM 0 H GLY A 40 6.190 11.414 19.997 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.052 13.281 19.479 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.334 13.573 19.300 1.00 0.00 H new ATOM 533 N MET A 41 6.267 14.197 22.093 1.00 0.00 N ATOM 534 CA MET A 41 6.208 15.119 23.214 1.00 0.00 C ATOM 535 C MET A 41 6.193 16.570 22.731 1.00 0.00 C ATOM 536 O MET A 41 5.877 17.480 23.497 1.00 0.00 O ATOM 537 CB MET A 41 7.420 14.896 24.122 1.00 0.00 C ATOM 538 CG MET A 41 6.983 14.632 25.565 1.00 0.00 C ATOM 539 SD MET A 41 8.417 14.432 26.609 1.00 0.00 S ATOM 540 CE MET A 41 8.662 12.669 26.465 1.00 0.00 C ATOM 0 H MET A 41 5.572 13.451 22.117 1.00 0.00 H new ATOM 0 HA MET A 41 5.288 14.931 23.767 1.00 0.00 H new ATOM 0 HB2 MET A 41 8.004 14.052 23.755 1.00 0.00 H new ATOM 0 HB3 MET A 41 8.069 15.771 24.089 1.00 0.00 H new ATOM 0 HG2 MET A 41 6.372 15.460 25.926 1.00 0.00 H new ATOM 0 HG3 MET A 41 6.363 13.736 25.608 1.00 0.00 H new ATOM 0 HE1 MET A 41 9.525 12.372 27.060 1.00 0.00 H new ATOM 0 HE2 MET A 41 7.775 12.148 26.826 1.00 0.00 H new ATOM 0 HE3 MET A 41 8.835 12.410 25.421 1.00 0.00 H new