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 7.320 -1.025 14.169 1.00 0.00 N ATOM 392 CA GLY A 29 7.683 -0.407 15.433 1.00 0.00 C ATOM 393 C GLY A 29 8.508 0.861 15.207 1.00 0.00 C ATOM 394 O GLY A 29 8.225 1.903 15.795 1.00 0.00 O ATOM 0 HA2 GLY A 29 6.781 -0.163 15.995 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.253 -1.113 16.037 1.00 0.00 H new ATOM 398 N MET A 30 9.512 0.732 14.351 1.00 0.00 N ATOM 399 CA MET A 30 10.379 1.855 14.040 1.00 0.00 C ATOM 400 C MET A 30 9.600 2.974 13.347 1.00 0.00 C ATOM 401 O MET A 30 9.688 4.135 13.744 1.00 0.00 O ATOM 402 CB MET A 30 11.516 1.385 13.130 1.00 0.00 C ATOM 403 CG MET A 30 12.705 0.884 13.953 1.00 0.00 C ATOM 404 SD MET A 30 13.856 2.217 14.238 1.00 0.00 S ATOM 405 CE MET A 30 14.345 1.852 15.915 1.00 0.00 C ATOM 0 H MET A 30 9.744 -0.133 13.864 1.00 0.00 H new ATOM 0 HA MET A 30 10.786 2.245 14.973 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.159 0.588 12.478 1.00 0.00 H new ATOM 0 HB3 MET A 30 11.834 2.205 12.486 1.00 0.00 H new ATOM 0 HG2 MET A 30 12.356 0.484 14.905 1.00 0.00 H new ATOM 0 HG3 MET A 30 13.203 0.069 13.428 1.00 0.00 H new ATOM 0 HE1 MET A 30 15.068 2.594 16.253 1.00 0.00 H new ATOM 0 HE2 MET A 30 13.469 1.877 16.563 1.00 0.00 H new ATOM 0 HE3 MET A 30 14.797 0.861 15.955 1.00 0.00 H new ATOM 413 N ILE A 31 8.854 2.586 12.323 1.00 0.00 N ATOM 414 CA ILE A 31 8.060 3.542 11.570 1.00 0.00 C ATOM 415 C ILE A 31 7.152 4.312 12.531 1.00 0.00 C ATOM 416 O ILE A 31 7.167 5.541 12.555 1.00 0.00 O ATOM 417 CB ILE A 31 7.305 2.840 10.440 1.00 0.00 C ATOM 418 CG1 ILE A 31 6.483 3.841 9.625 1.00 0.00 C ATOM 419 CG2 ILE A 31 6.443 1.699 10.983 1.00 0.00 C ATOM 420 CD1 ILE A 31 5.687 3.131 8.527 1.00 0.00 C ATOM 0 H ILE A 31 8.783 1.622 11.997 1.00 0.00 H new ATOM 0 HA ILE A 31 8.705 4.274 11.084 1.00 0.00 H new ATOM 0 HB ILE A 31 8.037 2.398 9.764 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.801 4.379 10.284 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.145 4.582 9.178 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.917 1.217 10.159 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.079 0.969 11.484 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.718 2.097 11.693 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.112 3.865 7.963 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.373 2.614 7.856 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.008 2.408 8.979 1.00 0.00 H new ATOM 431 N SER A 32 6.382 3.556 13.301 1.00 0.00 N ATOM 432 CA SER A 32 5.469 4.153 14.261 1.00 0.00 C ATOM 433 C SER A 32 6.160 5.303 14.996 1.00 0.00 C ATOM 434 O SER A 32 5.535 6.320 15.292 1.00 0.00 O ATOM 435 CB SER A 32 4.965 3.111 15.261 1.00 0.00 C ATOM 436 OG SER A 32 3.562 2.892 15.143 1.00 0.00 O ATOM 0 H SER A 32 6.372 2.536 13.279 1.00 0.00 H new ATOM 0 HA SER A 32 4.608 4.543 13.718 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.493 2.171 15.102 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.197 3.439 16.274 1.00 0.00 H new ATOM 0 HG SER A 32 3.280 2.219 15.797 1.00 0.00 H new ATOM 441 N GLY A 33 7.441 5.104 15.268 1.00 0.00 N ATOM 442 CA GLY A 33 8.224 6.112 15.962 1.00 0.00 C ATOM 443 C GLY A 33 8.477 7.325 15.065 1.00 0.00 C ATOM 444 O GLY A 33 8.433 8.464 15.526 1.00 0.00 O ATOM 0 H GLY A 33 7.956 4.259 15.020 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.700 6.426 16.865 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.176 5.684 16.278 1.00 0.00 H new ATOM 448 N TRP A 34 8.737 7.038 13.797 1.00 0.00 N ATOM 449 CA TRP A 34 8.997 8.091 12.831 1.00 0.00 C ATOM 450 C TRP A 34 7.781 9.020 12.805 1.00 0.00 C ATOM 451 O TRP A 34 7.917 10.230 12.976 1.00 0.00 O ATOM 452 CB TRP A 34 9.330 7.505 11.458 1.00 0.00 C ATOM 453 CG TRP A 34 9.922 8.517 10.475 1.00 0.00 C ATOM 454 CD1 TRP A 34 10.936 9.369 10.679 1.00 0.00 C ATOM 455 CD2 TRP A 34 9.493 8.749 9.117 1.00 0.00 C ATOM 456 NE1 TRP A 34 11.190 10.131 9.557 1.00 0.00 N ATOM 457 CE2 TRP A 34 10.284 9.742 8.577 1.00 0.00 C ATOM 458 CE3 TRP A 34 8.468 8.141 8.370 1.00 0.00 C ATOM 459 CZ2 TRP A 34 10.135 10.214 7.267 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.333 8.625 7.063 1.00 0.00 C ATOM 461 CH2 TRP A 34 9.121 9.623 6.504 1.00 0.00 C ATOM 0 H TRP A 34 8.773 6.092 13.417 1.00 0.00 H new ATOM 0 HA TRP A 34 9.873 8.672 13.120 1.00 0.00 H new ATOM 0 HB2 TRP A 34 10.035 6.684 11.586 1.00 0.00 H new ATOM 0 HB3 TRP A 34 8.423 7.082 11.026 1.00 0.00 H new ATOM 0 HD1 TRP A 34 11.485 9.449 11.605 1.00 0.00 H new ATOM 0 HE1 TRP A 34 11.910 10.848 9.464 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.836 7.363 8.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.768 10.992 6.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 7.561 8.191 6.445 1.00 0.00 H new ATOM 0 HH2 TRP A 34 8.952 9.941 5.486 1.00 0.00 H new ATOM 471 N ALA A 35 6.621 8.418 12.589 1.00 0.00 N ATOM 472 CA ALA A 35 5.382 9.176 12.538 1.00 0.00 C ATOM 473 C ALA A 35 5.154 9.862 13.887 1.00 0.00 C ATOM 474 O ALA A 35 4.656 10.985 13.940 1.00 0.00 O ATOM 475 CB ALA A 35 4.230 8.246 12.154 1.00 0.00 C ATOM 0 H ALA A 35 6.513 7.414 12.447 1.00 0.00 H new ATOM 0 HA ALA A 35 5.439 9.955 11.777 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.301 8.814 12.116 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.427 7.807 11.176 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.140 7.453 12.896 1.00 0.00 H new ATOM 481 N SER A 36 5.528 9.156 14.944 1.00 0.00 N ATOM 482 CA SER A 36 5.369 9.681 16.290 1.00 0.00 C ATOM 483 C SER A 36 6.327 10.854 16.509 1.00 0.00 C ATOM 484 O SER A 36 6.002 11.803 17.222 1.00 0.00 O ATOM 485 CB SER A 36 5.611 8.595 17.338 1.00 0.00 C ATOM 486 OG SER A 36 5.062 8.944 18.606 1.00 0.00 O ATOM 0 H SER A 36 5.941 8.225 14.896 1.00 0.00 H new ATOM 0 HA SER A 36 4.343 10.031 16.402 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.170 7.658 16.998 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.682 8.424 17.442 1.00 0.00 H new ATOM 0 HG SER A 36 5.236 8.224 19.247 1.00 0.00 H new ATOM 491 N GLY A 37 7.491 10.751 15.883 1.00 0.00 N ATOM 492 CA GLY A 37 8.499 11.791 16.001 1.00 0.00 C ATOM 493 C GLY A 37 8.029 13.087 15.336 1.00 0.00 C ATOM 494 O GLY A 37 8.016 14.143 15.968 1.00 0.00 O ATOM 0 H GLY A 37 7.758 9.963 15.293 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.715 11.975 17.053 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.428 11.457 15.539 1.00 0.00 H new ATOM 498 N LEU A 38 7.656 12.964 14.072 1.00 0.00 N ATOM 499 CA LEU A 38 7.187 14.113 13.315 1.00 0.00 C ATOM 500 C LEU A 38 5.982 14.731 14.028 1.00 0.00 C ATOM 501 O LEU A 38 5.890 15.951 14.156 1.00 0.00 O ATOM 502 CB LEU A 38 6.907 13.720 11.863 1.00 0.00 C ATOM 503 CG LEU A 38 5.938 12.554 11.658 1.00 0.00 C ATOM 504 CD1 LEU A 38 4.486 13.036 11.690 1.00 0.00 C ATOM 505 CD2 LEU A 38 6.260 11.792 10.372 1.00 0.00 C ATOM 0 H LEU A 38 7.669 12.087 13.552 1.00 0.00 H new ATOM 0 HA LEU A 38 7.960 14.881 13.270 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.511 14.591 11.342 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.854 13.467 11.387 1.00 0.00 H new ATOM 0 HG LEU A 38 6.065 11.856 12.486 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.818 12.188 11.542 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.277 13.498 12.655 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.327 13.766 10.896 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.556 10.969 10.251 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.179 12.466 9.520 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.274 11.397 10.427 1.00 0.00 H new ATOM 516 N ALA A 39 5.088 13.860 14.474 1.00 0.00 N ATOM 517 CA ALA A 39 3.893 14.306 15.171 1.00 0.00 C ATOM 518 C ALA A 39 4.299 15.077 16.428 1.00 0.00 C ATOM 519 O ALA A 39 3.614 16.014 16.834 1.00 0.00 O ATOM 520 CB ALA A 39 3.008 13.098 15.487 1.00 0.00 C ATOM 0 H ALA A 39 5.167 12.849 14.366 1.00 0.00 H new ATOM 0 HA ALA A 39 3.311 14.982 14.544 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.111 13.431 16.010 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.724 12.602 14.559 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.558 12.399 16.118 1.00 0.00 H new ATOM 526 N GLY A 40 5.412 14.654 17.010 1.00 0.00 N ATOM 527 CA GLY A 40 5.917 15.293 18.213 1.00 0.00 C ATOM 528 C GLY A 40 6.447 16.695 17.908 1.00 0.00 C ATOM 529 O GLY A 40 7.657 16.913 17.883 1.00 0.00 O ATOM 0 H GLY A 40 5.978 13.876 16.670 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.123 15.355 18.957 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.712 14.686 18.645 1.00 0.00 H new ATOM 533 N MET A 41 5.515 17.609 17.682 1.00 0.00 N ATOM 534 CA MET A 41 5.873 18.985 17.380 1.00 0.00 C ATOM 535 C MET A 41 7.085 19.429 18.202 1.00 0.00 C ATOM 536 O MET A 41 8.137 19.740 17.645 1.00 0.00 O ATOM 537 CB MET A 41 4.687 19.901 17.684 1.00 0.00 C ATOM 538 CG MET A 41 4.561 20.156 19.188 1.00 0.00 C ATOM 539 SD MET A 41 2.859 19.977 19.696 1.00 0.00 S ATOM 540 CE MET A 41 2.987 20.508 21.396 1.00 0.00 C ATOM 0 H MET A 41 4.512 17.424 17.702 1.00 0.00 H new ATOM 0 HA MET A 41 6.131 19.049 16.323 1.00 0.00 H new ATOM 0 HB2 MET A 41 4.812 20.849 17.160 1.00 0.00 H new ATOM 0 HB3 MET A 41 3.768 19.449 17.310 1.00 0.00 H new ATOM 0 HG2 MET A 41 5.189 19.455 19.738 1.00 0.00 H new ATOM 0 HG3 MET A 41 4.917 21.158 19.427 1.00 0.00 H new ATOM 0 HE1 MET A 41 2.006 20.458 21.868 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.680 19.857 21.929 1.00 0.00 H new ATOM 0 HE3 MET A 41 3.354 21.534 21.430 1.00 0.00 H new