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 91:sc= 0.0207 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 5.707 1.510 13.281 1.00 0.00 N ATOM 392 CA GLY A 29 6.694 1.937 12.305 1.00 0.00 C ATOM 393 C GLY A 29 6.607 3.445 12.060 1.00 0.00 C ATOM 394 O GLY A 29 7.620 4.142 12.083 1.00 0.00 O ATOM 0 HA2 GLY A 29 7.693 1.679 12.656 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.538 1.403 11.368 1.00 0.00 H new ATOM 398 N MET A 30 5.385 3.905 11.833 1.00 0.00 N ATOM 399 CA MET A 30 5.151 5.318 11.586 1.00 0.00 C ATOM 400 C MET A 30 5.651 6.170 12.754 1.00 0.00 C ATOM 401 O MET A 30 6.388 7.134 12.553 1.00 0.00 O ATOM 402 CB MET A 30 3.655 5.559 11.380 1.00 0.00 C ATOM 403 CG MET A 30 3.268 5.385 9.910 1.00 0.00 C ATOM 404 SD MET A 30 3.776 6.817 8.971 1.00 0.00 S ATOM 405 CE MET A 30 3.353 6.274 7.325 1.00 0.00 C ATOM 0 H MET A 30 4.547 3.324 11.815 1.00 0.00 H new ATOM 0 HA MET A 30 5.701 5.607 10.690 1.00 0.00 H new ATOM 0 HB2 MET A 30 3.083 4.864 11.995 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.396 6.565 11.711 1.00 0.00 H new ATOM 0 HG2 MET A 30 3.738 4.489 9.505 1.00 0.00 H new ATOM 0 HG3 MET A 30 2.190 5.246 9.823 1.00 0.00 H new ATOM 0 HE1 MET A 30 3.606 7.055 6.608 1.00 0.00 H new ATOM 0 HE2 MET A 30 3.910 5.368 7.087 1.00 0.00 H new ATOM 0 HE3 MET A 30 2.284 6.067 7.274 1.00 0.00 H new ATOM 413 N ILE A 31 5.230 5.782 13.949 1.00 0.00 N ATOM 414 CA ILE A 31 5.625 6.499 15.150 1.00 0.00 C ATOM 415 C ILE A 31 7.151 6.585 15.208 1.00 0.00 C ATOM 416 O ILE A 31 7.712 7.675 15.316 1.00 0.00 O ATOM 417 CB ILE A 31 4.998 5.856 16.388 1.00 0.00 C ATOM 418 CG1 ILE A 31 5.347 6.643 17.652 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.397 4.383 16.503 1.00 0.00 C ATOM 420 CD1 ILE A 31 4.760 5.974 18.896 1.00 0.00 C ATOM 0 H ILE A 31 4.620 4.981 14.111 1.00 0.00 H new ATOM 0 HA ILE A 31 5.248 7.521 15.125 1.00 0.00 H new ATOM 0 HB ILE A 31 3.914 5.889 16.277 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.430 6.716 17.751 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.965 7.660 17.568 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.938 3.950 17.392 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.056 3.844 15.619 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.481 4.305 16.580 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.024 6.555 19.780 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.675 5.924 18.805 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.163 4.966 18.991 1.00 0.00 H new ATOM 431 N SER A 32 7.781 5.421 15.134 1.00 0.00 N ATOM 432 CA SER A 32 9.232 5.351 15.176 1.00 0.00 C ATOM 433 C SER A 32 9.836 6.450 14.301 1.00 0.00 C ATOM 434 O SER A 32 10.871 7.020 14.638 1.00 0.00 O ATOM 435 CB SER A 32 9.731 3.977 14.723 1.00 0.00 C ATOM 436 OG SER A 32 10.918 3.587 15.408 1.00 0.00 O ATOM 0 H SER A 32 7.313 4.519 15.045 1.00 0.00 H new ATOM 0 HA SER A 32 9.551 5.502 16.207 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.952 3.234 14.895 1.00 0.00 H new ATOM 0 HB3 SER A 32 9.922 3.996 13.650 1.00 0.00 H new ATOM 0 HG SER A 32 11.203 2.704 15.092 1.00 0.00 H new ATOM 441 N GLY A 33 9.160 6.716 13.191 1.00 0.00 N ATOM 442 CA GLY A 33 9.617 7.738 12.265 1.00 0.00 C ATOM 443 C GLY A 33 9.387 9.138 12.835 1.00 0.00 C ATOM 444 O GLY A 33 10.227 10.023 12.676 1.00 0.00 O ATOM 0 H GLY A 33 8.301 6.242 12.913 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.677 7.596 12.056 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.089 7.637 11.317 1.00 0.00 H new ATOM 448 N TRP A 34 8.245 9.297 13.488 1.00 0.00 N ATOM 449 CA TRP A 34 7.894 10.575 14.083 1.00 0.00 C ATOM 450 C TRP A 34 8.976 10.934 15.103 1.00 0.00 C ATOM 451 O TRP A 34 9.607 11.985 15.000 1.00 0.00 O ATOM 452 CB TRP A 34 6.491 10.530 14.691 1.00 0.00 C ATOM 453 CG TRP A 34 5.915 11.907 15.029 1.00 0.00 C ATOM 454 CD1 TRP A 34 5.880 12.999 14.254 1.00 0.00 C ATOM 455 CD2 TRP A 34 5.289 12.295 16.269 1.00 0.00 C ATOM 456 NE1 TRP A 34 5.279 14.060 14.901 1.00 0.00 N ATOM 457 CE2 TRP A 34 4.908 13.618 16.166 1.00 0.00 C ATOM 458 CE3 TRP A 34 5.050 11.554 17.440 1.00 0.00 C ATOM 459 CZ2 TRP A 34 4.267 14.314 17.198 1.00 0.00 C ATOM 460 CZ3 TRP A 34 4.410 12.265 18.462 1.00 0.00 C ATOM 461 CH2 TRP A 34 4.020 13.596 18.373 1.00 0.00 C ATOM 0 H TRP A 34 7.551 8.561 13.618 1.00 0.00 H new ATOM 0 HA TRP A 34 7.857 11.357 13.324 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.820 10.028 13.994 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.518 9.926 15.598 1.00 0.00 H new ATOM 0 HD1 TRP A 34 6.273 13.044 13.249 1.00 0.00 H new ATOM 0 HE1 TRP A 34 5.134 14.995 14.521 1.00 0.00 H new ATOM 0 HE3 TRP A 34 5.338 10.518 17.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.979 15.349 17.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 4.205 11.742 19.385 1.00 0.00 H new ATOM 0 HH2 TRP A 34 3.528 14.074 19.207 1.00 0.00 H new ATOM 471 N ALA A 35 9.158 10.041 16.065 1.00 0.00 N ATOM 472 CA ALA A 35 10.153 10.251 17.103 1.00 0.00 C ATOM 473 C ALA A 35 11.531 10.413 16.457 1.00 0.00 C ATOM 474 O ALA A 35 12.335 11.232 16.901 1.00 0.00 O ATOM 475 CB ALA A 35 10.108 9.088 18.096 1.00 0.00 C ATOM 0 H ALA A 35 8.633 9.170 16.147 1.00 0.00 H new ATOM 0 HA ALA A 35 9.940 11.164 17.660 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.854 9.245 18.875 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.118 9.034 18.548 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.320 8.155 17.574 1.00 0.00 H new ATOM 481 N SER A 36 11.760 9.622 15.420 1.00 0.00 N ATOM 482 CA SER A 36 13.026 9.667 14.709 1.00 0.00 C ATOM 483 C SER A 36 13.272 11.077 14.168 1.00 0.00 C ATOM 484 O SER A 36 14.405 11.555 14.160 1.00 0.00 O ATOM 485 CB SER A 36 13.055 8.648 13.568 1.00 0.00 C ATOM 486 OG SER A 36 13.778 7.472 13.922 1.00 0.00 O ATOM 0 H SER A 36 11.090 8.946 15.055 1.00 0.00 H new ATOM 0 HA SER A 36 13.820 9.409 15.409 1.00 0.00 H new ATOM 0 HB2 SER A 36 12.034 8.378 13.296 1.00 0.00 H new ATOM 0 HB3 SER A 36 13.510 9.102 12.688 1.00 0.00 H new ATOM 0 HG SER A 36 13.163 6.814 14.308 1.00 0.00 H new ATOM 491 N GLY A 37 12.191 11.704 13.727 1.00 0.00 N ATOM 492 CA GLY A 37 12.274 13.050 13.185 1.00 0.00 C ATOM 493 C GLY A 37 12.548 14.070 14.291 1.00 0.00 C ATOM 494 O GLY A 37 13.450 14.898 14.167 1.00 0.00 O ATOM 0 H GLY A 37 11.253 11.305 13.734 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.066 13.097 12.438 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.342 13.300 12.678 1.00 0.00 H new ATOM 498 N LEU A 38 11.754 13.978 15.347 1.00 0.00 N ATOM 499 CA LEU A 38 11.901 14.884 16.475 1.00 0.00 C ATOM 500 C LEU A 38 13.321 14.772 17.032 1.00 0.00 C ATOM 501 O LEU A 38 14.003 15.780 17.212 1.00 0.00 O ATOM 502 CB LEU A 38 10.810 14.624 17.516 1.00 0.00 C ATOM 503 CG LEU A 38 9.374 14.599 16.990 1.00 0.00 C ATOM 504 CD1 LEU A 38 8.511 13.625 17.796 1.00 0.00 C ATOM 505 CD2 LEU A 38 8.775 16.007 16.963 1.00 0.00 C ATOM 0 H LEU A 38 11.007 13.291 15.446 1.00 0.00 H new ATOM 0 HA LEU A 38 11.765 15.917 16.154 1.00 0.00 H new ATOM 0 HB2 LEU A 38 11.016 13.668 17.998 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.880 15.392 18.287 1.00 0.00 H new ATOM 0 HG LEU A 38 9.394 14.237 15.962 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.495 13.627 17.401 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.928 12.621 17.720 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.494 13.933 18.841 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.754 15.961 16.585 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.770 16.420 17.972 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.374 16.645 16.313 1.00 0.00 H new ATOM 516 N ALA A 39 13.726 13.537 17.291 1.00 0.00 N ATOM 517 CA ALA A 39 15.053 13.281 17.823 1.00 0.00 C ATOM 518 C ALA A 39 16.102 13.716 16.800 1.00 0.00 C ATOM 519 O ALA A 39 17.226 14.059 17.163 1.00 0.00 O ATOM 520 CB ALA A 39 15.178 11.801 18.193 1.00 0.00 C ATOM 0 H ALA A 39 13.158 12.703 17.142 1.00 0.00 H new ATOM 0 HA ALA A 39 15.220 13.860 18.731 1.00 0.00 H new ATOM 0 HB1 ALA A 39 16.174 11.609 18.592 1.00 0.00 H new ATOM 0 HB2 ALA A 39 14.431 11.550 18.946 1.00 0.00 H new ATOM 0 HB3 ALA A 39 15.019 11.189 17.305 1.00 0.00 H new ATOM 526 N GLY A 40 15.699 13.689 15.537 1.00 0.00 N ATOM 527 CA GLY A 40 16.590 14.077 14.458 1.00 0.00 C ATOM 528 C GLY A 40 16.701 15.600 14.358 1.00 0.00 C ATOM 529 O GLY A 40 16.384 16.183 13.322 1.00 0.00 O ATOM 0 H GLY A 40 14.766 13.404 15.238 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.578 13.647 14.625 1.00 0.00 H new ATOM 0 HA3 GLY A 40 16.222 13.673 13.515 1.00 0.00 H new ATOM 533 N MET A 41 17.151 16.201 15.450 1.00 0.00 N ATOM 534 CA MET A 41 17.307 17.645 15.499 1.00 0.00 C ATOM 535 C MET A 41 16.033 18.350 15.030 1.00 0.00 C ATOM 536 O MET A 41 15.671 19.401 15.557 1.00 0.00 O ATOM 537 CB MET A 41 18.480 18.062 14.609 1.00 0.00 C ATOM 538 CG MET A 41 19.817 17.716 15.266 1.00 0.00 C ATOM 539 SD MET A 41 21.104 17.641 14.031 1.00 0.00 S ATOM 540 CE MET A 41 22.485 18.246 14.984 1.00 0.00 C ATOM 0 H MET A 41 17.412 15.714 16.307 1.00 0.00 H new ATOM 0 HA MET A 41 17.501 17.936 16.531 1.00 0.00 H new ATOM 0 HB2 MET A 41 18.405 17.561 13.644 1.00 0.00 H new ATOM 0 HB3 MET A 41 18.432 19.134 14.417 1.00 0.00 H new ATOM 0 HG2 MET A 41 20.066 18.465 16.018 1.00 0.00 H new ATOM 0 HG3 MET A 41 19.741 16.759 15.782 1.00 0.00 H new ATOM 0 HE1 MET A 41 23.378 18.264 14.359 1.00 0.00 H new ATOM 0 HE2 MET A 41 22.269 19.254 15.338 1.00 0.00 H new ATOM 0 HE3 MET A 41 22.653 17.590 15.838 1.00 0.00 H new