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 7.195 -0.982 12.951 1.00 0.00 N ATOM 392 CA GLY A 29 8.475 -0.543 13.480 1.00 0.00 C ATOM 393 C GLY A 29 8.930 0.754 12.809 1.00 0.00 C ATOM 394 O GLY A 29 9.405 1.670 13.479 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.395 -0.391 14.556 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.223 -1.320 13.323 1.00 0.00 H new ATOM 398 N MET A 30 8.770 0.791 11.494 1.00 0.00 N ATOM 399 CA MET A 30 9.158 1.961 10.726 1.00 0.00 C ATOM 400 C MET A 30 8.306 3.174 11.104 1.00 0.00 C ATOM 401 O MET A 30 8.837 4.243 11.399 1.00 0.00 O ATOM 402 CB MET A 30 8.996 1.669 9.233 1.00 0.00 C ATOM 403 CG MET A 30 10.268 1.044 8.655 1.00 0.00 C ATOM 404 SD MET A 30 10.619 1.748 7.052 1.00 0.00 S ATOM 405 CE MET A 30 11.971 0.699 6.543 1.00 0.00 C ATOM 0 H MET A 30 8.377 0.029 10.941 1.00 0.00 H new ATOM 0 HA MET A 30 10.200 2.189 10.950 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.153 0.995 9.080 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.766 2.592 8.701 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.107 1.217 9.329 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.146 -0.036 8.569 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.315 1.003 5.554 1.00 0.00 H new ATOM 0 HE2 MET A 30 12.790 0.790 7.256 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.634 -0.337 6.508 1.00 0.00 H new ATOM 413 N ILE A 31 6.997 2.967 11.083 1.00 0.00 N ATOM 414 CA ILE A 31 6.066 4.030 11.420 1.00 0.00 C ATOM 415 C ILE A 31 6.418 4.592 12.799 1.00 0.00 C ATOM 416 O ILE A 31 6.618 5.796 12.950 1.00 0.00 O ATOM 417 CB ILE A 31 4.622 3.534 11.308 1.00 0.00 C ATOM 418 CG1 ILE A 31 3.632 4.653 11.636 1.00 0.00 C ATOM 419 CG2 ILE A 31 4.400 2.296 12.179 1.00 0.00 C ATOM 420 CD1 ILE A 31 2.190 4.143 11.574 1.00 0.00 C ATOM 0 H ILE A 31 6.560 2.079 10.838 1.00 0.00 H new ATOM 0 HA ILE A 31 6.152 4.851 10.709 1.00 0.00 H new ATOM 0 HB ILE A 31 4.440 3.237 10.275 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.840 5.048 12.631 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.761 5.476 10.933 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.367 1.963 12.082 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.070 1.499 11.856 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.605 2.542 13.221 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.506 4.957 11.811 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.978 3.771 10.571 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.058 3.337 12.295 1.00 0.00 H new ATOM 431 N SER A 32 6.482 3.693 13.770 1.00 0.00 N ATOM 432 CA SER A 32 6.806 4.084 15.131 1.00 0.00 C ATOM 433 C SER A 32 7.953 5.096 15.126 1.00 0.00 C ATOM 434 O SER A 32 7.977 6.017 15.942 1.00 0.00 O ATOM 435 CB SER A 32 7.176 2.866 15.980 1.00 0.00 C ATOM 436 OG SER A 32 7.014 3.118 17.374 1.00 0.00 O ATOM 0 H SER A 32 6.315 2.695 13.641 1.00 0.00 H new ATOM 0 HA SER A 32 5.924 4.547 15.573 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.554 2.019 15.690 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.210 2.585 15.780 1.00 0.00 H new ATOM 0 HG SER A 32 7.259 2.316 17.882 1.00 0.00 H new ATOM 441 N GLY A 33 8.876 4.892 14.199 1.00 0.00 N ATOM 442 CA GLY A 33 10.023 5.775 14.076 1.00 0.00 C ATOM 443 C GLY A 33 9.612 7.133 13.503 1.00 0.00 C ATOM 444 O GLY A 33 10.097 8.171 13.946 1.00 0.00 O ATOM 0 H GLY A 33 8.853 4.127 13.525 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.486 5.914 15.053 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.772 5.316 13.431 1.00 0.00 H new ATOM 448 N TRP A 34 8.720 7.079 12.523 1.00 0.00 N ATOM 449 CA TRP A 34 8.238 8.292 11.884 1.00 0.00 C ATOM 450 C TRP A 34 7.604 9.174 12.962 1.00 0.00 C ATOM 451 O TRP A 34 8.003 10.322 13.142 1.00 0.00 O ATOM 452 CB TRP A 34 7.278 7.963 10.740 1.00 0.00 C ATOM 453 CG TRP A 34 6.985 9.146 9.814 1.00 0.00 C ATOM 454 CD1 TRP A 34 7.861 9.983 9.242 1.00 0.00 C ATOM 455 CD2 TRP A 34 5.685 9.591 9.373 1.00 0.00 C ATOM 456 NE1 TRP A 34 7.224 10.932 8.469 1.00 0.00 N ATOM 457 CE2 TRP A 34 5.859 10.686 8.550 1.00 0.00 C ATOM 458 CE3 TRP A 34 4.404 9.085 9.658 1.00 0.00 C ATOM 459 CZ2 TRP A 34 4.795 11.368 7.947 1.00 0.00 C ATOM 460 CZ3 TRP A 34 3.352 9.778 9.048 1.00 0.00 C ATOM 461 CH2 TRP A 34 3.511 10.881 8.218 1.00 0.00 C ATOM 0 H TRP A 34 8.319 6.215 12.157 1.00 0.00 H new ATOM 0 HA TRP A 34 9.061 8.840 11.425 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.698 7.148 10.150 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.339 7.602 11.160 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.932 9.922 9.370 1.00 0.00 H new ATOM 0 HE1 TRP A 34 7.673 11.677 7.936 1.00 0.00 H new ATOM 0 HE3 TRP A 34 4.245 8.229 10.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 4.956 12.223 7.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 2.347 9.431 9.236 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.647 11.361 7.783 1.00 0.00 H new ATOM 471 N ALA A 35 6.625 8.603 13.649 1.00 0.00 N ATOM 472 CA ALA A 35 5.932 9.323 14.703 1.00 0.00 C ATOM 473 C ALA A 35 6.941 9.750 15.771 1.00 0.00 C ATOM 474 O ALA A 35 6.835 10.842 16.329 1.00 0.00 O ATOM 475 CB ALA A 35 4.816 8.445 15.273 1.00 0.00 C ATOM 0 H ALA A 35 6.296 7.650 13.496 1.00 0.00 H new ATOM 0 HA ALA A 35 5.467 10.226 14.309 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.296 8.985 16.064 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.111 8.193 14.481 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.245 7.530 15.681 1.00 0.00 H new ATOM 481 N SER A 36 7.896 8.867 16.025 1.00 0.00 N ATOM 482 CA SER A 36 8.922 9.139 17.017 1.00 0.00 C ATOM 483 C SER A 36 9.701 10.399 16.631 1.00 0.00 C ATOM 484 O SER A 36 10.098 11.176 17.498 1.00 0.00 O ATOM 485 CB SER A 36 9.875 7.951 17.164 1.00 0.00 C ATOM 486 OG SER A 36 9.656 7.240 18.379 1.00 0.00 O ATOM 0 H SER A 36 7.981 7.963 15.561 1.00 0.00 H new ATOM 0 HA SER A 36 8.434 9.300 17.978 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.745 7.275 16.319 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.905 8.306 17.132 1.00 0.00 H new ATOM 0 HG SER A 36 10.282 6.488 18.435 1.00 0.00 H new ATOM 491 N GLY A 37 9.895 10.561 15.330 1.00 0.00 N ATOM 492 CA GLY A 37 10.620 11.713 14.820 1.00 0.00 C ATOM 493 C GLY A 37 9.782 12.988 14.947 1.00 0.00 C ATOM 494 O GLY A 37 10.267 14.007 15.434 1.00 0.00 O ATOM 0 H GLY A 37 9.563 9.914 14.614 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.554 11.831 15.369 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.883 11.549 13.775 1.00 0.00 H new ATOM 498 N LEU A 38 8.539 12.887 14.499 1.00 0.00 N ATOM 499 CA LEU A 38 7.630 14.019 14.557 1.00 0.00 C ATOM 500 C LEU A 38 7.488 14.481 16.008 1.00 0.00 C ATOM 501 O LEU A 38 7.645 15.665 16.304 1.00 0.00 O ATOM 502 CB LEU A 38 6.298 13.670 13.890 1.00 0.00 C ATOM 503 CG LEU A 38 6.387 13.081 12.480 1.00 0.00 C ATOM 504 CD1 LEU A 38 5.263 12.072 12.236 1.00 0.00 C ATOM 505 CD2 LEU A 38 6.403 14.188 11.424 1.00 0.00 C ATOM 0 H LEU A 38 8.140 12.040 14.095 1.00 0.00 H new ATOM 0 HA LEU A 38 8.033 14.860 13.993 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.771 12.959 14.526 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.688 14.573 13.847 1.00 0.00 H new ATOM 0 HG LEU A 38 7.329 12.540 12.394 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.349 11.668 11.227 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.339 11.260 12.959 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.299 12.568 12.347 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.467 13.743 10.431 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.489 14.776 11.500 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.265 14.835 11.588 1.00 0.00 H new ATOM 516 N ALA A 39 7.194 13.523 16.875 1.00 0.00 N ATOM 517 CA ALA A 39 7.030 13.816 18.289 1.00 0.00 C ATOM 518 C ALA A 39 8.350 14.348 18.851 1.00 0.00 C ATOM 519 O ALA A 39 8.357 15.097 19.826 1.00 0.00 O ATOM 520 CB ALA A 39 6.548 12.562 19.018 1.00 0.00 C ATOM 0 H ALA A 39 7.065 12.542 16.625 1.00 0.00 H new ATOM 0 HA ALA A 39 6.274 14.588 18.436 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.425 12.782 20.078 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.593 12.243 18.601 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.282 11.765 18.896 1.00 0.00 H new ATOM 526 N GLY A 40 9.437 13.938 18.212 1.00 0.00 N ATOM 527 CA GLY A 40 10.759 14.363 18.637 1.00 0.00 C ATOM 528 C GLY A 40 11.018 15.820 18.250 1.00 0.00 C ATOM 529 O GLY A 40 11.884 16.103 17.424 1.00 0.00 O ATOM 0 H GLY A 40 9.428 13.316 17.404 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.852 14.248 19.717 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.514 13.722 18.182 1.00 0.00 H new ATOM 533 N MET A 41 10.251 16.708 18.867 1.00 0.00 N ATOM 534 CA MET A 41 10.385 18.129 18.597 1.00 0.00 C ATOM 535 C MET A 41 11.817 18.603 18.856 1.00 0.00 C ATOM 536 O MET A 41 12.313 19.498 18.173 1.00 0.00 O ATOM 537 CB MET A 41 9.419 18.912 19.488 1.00 0.00 C ATOM 538 CG MET A 41 8.133 19.256 18.733 1.00 0.00 C ATOM 539 SD MET A 41 7.046 20.209 19.780 1.00 0.00 S ATOM 540 CE MET A 41 6.639 21.545 18.669 1.00 0.00 C ATOM 0 H MET A 41 9.535 16.470 19.553 1.00 0.00 H new ATOM 0 HA MET A 41 10.148 18.304 17.548 1.00 0.00 H new ATOM 0 HB2 MET A 41 9.179 18.325 20.374 1.00 0.00 H new ATOM 0 HB3 MET A 41 9.898 19.828 19.833 1.00 0.00 H new ATOM 0 HG2 MET A 41 8.371 19.821 17.832 1.00 0.00 H new ATOM 0 HG3 MET A 41 7.634 18.341 18.413 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.962 22.239 19.167 1.00 0.00 H new ATOM 0 HE2 MET A 41 7.550 22.070 18.382 1.00 0.00 H new ATOM 0 HE3 MET A 41 6.156 21.143 17.778 1.00 0.00 H new