USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 108 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 31 ASN :FLIP amide:sc= -1.16 F(o=-3.6!,f=-1.2) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 43.654 1.825 0.197 1.00 0.00 N ATOM 472 CA ALA A 28 42.468 1.898 -0.639 1.00 0.00 C ATOM 473 C ALA A 28 41.514 2.951 -0.071 1.00 0.00 C ATOM 474 O ALA A 28 41.172 3.916 -0.753 1.00 0.00 O ATOM 475 CB ALA A 28 41.821 0.515 -0.730 1.00 0.00 C ATOM 0 HA ALA A 28 42.731 2.202 -1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 28 40.931 0.570 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.529 -0.190 -1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 28 41.541 0.178 0.268 1.00 0.00 H new ATOM 481 N ALA A 29 41.111 2.730 1.172 1.00 0.00 N ATOM 482 CA ALA A 29 40.204 3.648 1.839 1.00 0.00 C ATOM 483 C ALA A 29 39.956 3.165 3.269 1.00 0.00 C ATOM 484 O ALA A 29 38.907 2.594 3.562 1.00 0.00 O ATOM 485 CB ALA A 29 38.910 3.764 1.030 1.00 0.00 C ATOM 0 H ALA A 29 41.396 1.928 1.734 1.00 0.00 H new ATOM 0 HA ALA A 29 40.642 4.644 1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 29 38.229 4.453 1.530 1.00 0.00 H new ATOM 0 HB2 ALA A 29 39.137 4.139 0.032 1.00 0.00 H new ATOM 0 HB3 ALA A 29 38.441 2.783 0.951 1.00 0.00 H new ATOM 491 N ALA A 30 40.940 3.412 4.122 1.00 0.00 N ATOM 492 CA ALA A 30 40.842 3.009 5.514 1.00 0.00 C ATOM 493 C ALA A 30 39.403 3.199 5.996 1.00 0.00 C ATOM 494 O ALA A 30 38.732 2.233 6.356 1.00 0.00 O ATOM 495 CB ALA A 30 41.847 3.806 6.348 1.00 0.00 C ATOM 0 H ALA A 30 41.809 3.886 3.875 1.00 0.00 H new ATOM 0 HA ALA A 30 41.090 1.953 5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.774 3.504 7.393 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.856 3.613 5.984 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.628 4.870 6.262 1.00 0.00 H new ATOM 501 N ASN A 31 38.970 4.451 5.986 1.00 0.00 N ATOM 502 CA ASN A 31 37.622 4.781 6.418 1.00 0.00 C ATOM 503 C ASN A 31 37.235 6.152 5.862 1.00 0.00 C ATOM 504 O ASN A 31 36.407 6.851 6.444 1.00 0.00 O ATOM 505 CB ASN A 31 37.533 4.847 7.944 1.00 0.00 C ATOM 506 CG ASN A 31 37.130 3.492 8.528 1.00 0.00 C ATOM 507 OD1 ASN A 31 35.823 3.251 8.485 1.00 0.00 O flip ATOM 508 ND2 ASN A 31 37.952 2.716 8.988 1.00 0.00 N flip ATOM 0 H ASN A 31 39.529 5.250 5.685 1.00 0.00 H new ATOM 0 HA ASN A 31 36.951 4.005 6.051 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.495 5.153 8.355 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.806 5.604 8.237 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.942 2.963 8.990 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.649 1.820 9.370 1.00 0.00 H new ATOM 515 N VAL A 32 37.851 6.497 4.740 1.00 0.00 N ATOM 516 CA VAL A 32 37.581 7.772 4.099 1.00 0.00 C ATOM 517 C VAL A 32 37.465 8.861 5.168 1.00 0.00 C ATOM 518 O VAL A 32 36.825 9.888 4.947 1.00 0.00 O ATOM 519 CB VAL A 32 36.333 7.663 3.221 1.00 0.00 C ATOM 520 CG1 VAL A 32 35.143 7.131 4.022 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.000 9.007 2.571 1.00 0.00 C ATOM 0 H VAL A 32 38.536 5.915 4.259 1.00 0.00 H new ATOM 0 HA VAL A 32 38.403 8.049 3.439 1.00 0.00 H new ATOM 0 HB VAL A 32 36.546 6.950 2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.269 7.063 3.374 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.381 6.142 4.414 1.00 0.00 H new ATOM 0 HG13 VAL A 32 34.930 7.808 4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.109 8.901 1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.817 9.751 3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.836 9.328 1.950 1.00 0.00 H new ATOM 531 N LEU A 33 38.096 8.600 6.304 1.00 0.00 N ATOM 532 CA LEU A 33 38.072 9.545 7.407 1.00 0.00 C ATOM 533 C LEU A 33 36.633 9.708 7.902 1.00 0.00 C ATOM 534 O LEU A 33 36.323 9.369 9.043 1.00 0.00 O ATOM 535 CB LEU A 33 38.735 10.862 6.999 1.00 0.00 C ATOM 536 CG LEU A 33 39.242 11.741 8.145 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.374 12.656 7.674 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.095 12.528 8.781 1.00 0.00 C ATOM 0 H LEU A 33 38.627 7.748 6.484 1.00 0.00 H new ATOM 0 HA LEU A 33 38.657 9.167 8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.575 10.635 6.343 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.020 11.440 6.413 1.00 0.00 H new ATOM 0 HG LEU A 33 39.653 11.092 8.918 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.716 13.270 8.507 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.202 12.050 7.306 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.012 13.301 6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.482 13.144 9.592 1.00 0.00 H new ATOM 0 HD22 LEU A 33 37.632 13.167 8.029 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.352 11.834 9.175 1.00 0.00 H new ATOM 550 N ARG A 34 35.793 10.228 7.019 1.00 0.00 N ATOM 551 CA ARG A 34 34.395 10.441 7.352 1.00 0.00 C ATOM 552 C ARG A 34 33.649 9.106 7.386 1.00 0.00 C ATOM 553 O ARG A 34 32.498 9.044 7.817 1.00 0.00 O ATOM 554 CB ARG A 34 33.722 11.368 6.338 1.00 0.00 C ATOM 555 CG ARG A 34 33.706 10.736 4.944 1.00 0.00 C ATOM 556 CD ARG A 34 33.422 11.787 3.869 1.00 0.00 C ATOM 557 NE ARG A 34 34.646 12.045 3.078 1.00 0.00 N ATOM 558 CZ ARG A 34 34.671 12.765 1.936 1.00 0.00 C ATOM 559 NH1 ARG A 34 33.538 13.305 1.441 1.00 0.00 N ATOM 560 NH2 ARG A 34 35.822 12.931 1.310 1.00 0.00 N ATOM 0 H ARG A 34 36.054 10.508 6.073 1.00 0.00 H new ATOM 0 HA ARG A 34 34.356 10.909 8.336 1.00 0.00 H new ATOM 0 HB2 ARG A 34 32.702 11.581 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 34 34.251 12.320 6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 34 34.666 10.258 4.746 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.947 9.955 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.622 11.442 3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 34 33.078 12.711 4.334 1.00 0.00 H new ATOM 0 HE ARG A 34 35.525 11.655 3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 34 32.653 13.171 1.930 1.00 0.00 H new ATOM 0 HH12 ARG A 34 33.566 13.847 0.578 1.00 0.00 H new ATOM 0 HH21 ARG A 34 36.674 12.518 1.690 1.00 0.00 H new ATOM 0 HH22 ARG A 34 35.859 13.472 0.446 1.00 0.00 H new ATOM 573 N GLU A 35 34.334 8.069 6.925 1.00 0.00 N ATOM 574 CA GLU A 35 33.750 6.739 6.897 1.00 0.00 C ATOM 575 C GLU A 35 32.294 6.808 6.434 1.00 0.00 C ATOM 576 O GLU A 35 31.378 6.537 7.209 1.00 0.00 O ATOM 577 CB GLU A 35 33.858 6.064 8.266 1.00 0.00 C ATOM 578 CG GLU A 35 33.330 6.979 9.372 1.00 0.00 C ATOM 579 CD GLU A 35 33.344 6.267 10.727 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.488 5.409 10.985 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.289 6.634 11.525 1.00 0.00 O ATOM 0 H GLU A 35 35.288 8.123 6.568 1.00 0.00 H new ATOM 0 HA GLU A 35 34.309 6.133 6.184 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.294 5.131 8.261 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.898 5.807 8.468 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.940 7.881 9.425 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.314 7.295 9.134 1.00 0.00 H new ATOM 589 N THR A 36 32.124 7.173 5.171 1.00 0.00 N ATOM 590 CA THR A 36 30.795 7.281 4.595 1.00 0.00 C ATOM 591 C THR A 36 30.254 5.895 4.239 1.00 0.00 C ATOM 592 O THR A 36 29.061 5.737 3.982 1.00 0.00 O ATOM 593 CB THR A 36 30.875 8.229 3.397 1.00 0.00 C ATOM 594 OG1 THR A 36 29.583 8.828 3.342 1.00 0.00 O ATOM 595 CG2 THR A 36 30.996 7.482 2.067 1.00 0.00 C ATOM 0 H THR A 36 32.886 7.398 4.531 1.00 0.00 H new ATOM 0 HA THR A 36 30.086 7.698 5.310 1.00 0.00 H new ATOM 0 HB THR A 36 31.729 8.896 3.518 1.00 0.00 H new ATOM 0 HG1 THR A 36 29.547 9.459 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.049 8.201 1.249 1.00 0.00 H new ATOM 0 HG22 THR A 36 31.899 6.872 2.073 1.00 0.00 H new ATOM 0 HG23 THR A 36 30.126 6.840 1.930 1.00 0.00 H new ATOM 603 N TRP A 37 31.157 4.925 4.235 1.00 0.00 N ATOM 604 CA TRP A 37 30.785 3.558 3.915 1.00 0.00 C ATOM 605 C TRP A 37 30.398 2.855 5.218 1.00 0.00 C ATOM 606 O TRP A 37 29.883 1.738 5.196 1.00 0.00 O ATOM 607 CB TRP A 37 31.911 2.845 3.163 1.00 0.00 C ATOM 608 CG TRP A 37 33.069 3.761 2.762 1.00 0.00 C ATOM 609 CD1 TRP A 37 34.250 3.914 3.375 1.00 0.00 C ATOM 610 CD2 TRP A 37 33.107 4.651 1.626 1.00 0.00 C ATOM 611 NE1 TRP A 37 35.044 4.833 2.720 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.328 5.295 1.623 1.00 0.00 C ATOM 613 CE3 TRP A 37 32.143 4.902 0.634 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.697 6.233 0.651 1.00 0.00 C ATOM 615 CZ3 TRP A 37 32.528 5.842 -0.330 1.00 0.00 C ATOM 616 CH2 TRP A 37 33.752 6.499 -0.347 1.00 0.00 C ATOM 0 H TRP A 37 32.145 5.059 4.448 1.00 0.00 H new ATOM 0 HA TRP A 37 29.928 3.540 3.242 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.298 2.040 3.787 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.499 2.383 2.266 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.544 3.385 4.269 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.984 5.120 2.992 1.00 0.00 H new ATOM 0 HE3 TRP A 37 31.182 4.409 0.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.658 6.725 0.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 31.824 6.072 -1.116 1.00 0.00 H new ATOM 0 HH2 TRP A 37 33.974 7.212 -1.127 1.00 0.00 H new ATOM 627 N LEU A 38 30.661 3.539 6.322 1.00 0.00 N ATOM 628 CA LEU A 38 30.346 2.994 7.632 1.00 0.00 C ATOM 629 C LEU A 38 28.965 3.489 8.066 1.00 0.00 C ATOM 630 O LEU A 38 28.193 2.739 8.663 1.00 0.00 O ATOM 631 CB LEU A 38 31.459 3.322 8.629 1.00 0.00 C ATOM 632 CG LEU A 38 32.848 2.780 8.288 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.940 1.282 8.587 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.219 3.098 6.838 1.00 0.00 C ATOM 0 H LEU A 38 31.088 4.465 6.336 1.00 0.00 H new ATOM 0 HA LEU A 38 30.296 1.906 7.591 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.527 4.406 8.723 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.170 2.935 9.606 1.00 0.00 H new ATOM 0 HG LEU A 38 33.577 3.281 8.925 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.937 0.921 8.336 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.748 1.110 9.646 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.200 0.746 7.992 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.211 2.702 6.621 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.491 2.641 6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.219 4.178 6.691 1.00 0.00 H new ATOM 646 N ILE A 39 28.695 4.747 7.750 1.00 0.00 N ATOM 647 CA ILE A 39 27.421 5.349 8.101 1.00 0.00 C ATOM 648 C ILE A 39 26.384 4.998 7.032 1.00 0.00 C ATOM 649 O ILE A 39 25.238 4.686 7.352 1.00 0.00 O ATOM 650 CB ILE A 39 27.584 6.854 8.328 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.264 7.519 7.130 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.326 7.133 9.637 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.101 9.039 7.181 1.00 0.00 C ATOM 0 H ILE A 39 29.337 5.366 7.255 1.00 0.00 H new ATOM 0 HA ILE A 39 27.056 4.945 9.045 1.00 0.00 H new ATOM 0 HB ILE A 39 26.592 7.296 8.420 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.324 7.263 7.121 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.835 7.135 6.204 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.429 8.209 9.775 1.00 0.00 H new ATOM 0 HG22 ILE A 39 27.764 6.713 10.471 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.315 6.676 9.599 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.594 9.487 6.318 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.041 9.292 7.166 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.552 9.423 8.096 1.00 0.00 H new ATOM 665 N TYR A 40 26.824 5.061 5.783 1.00 0.00 N ATOM 666 CA TYR A 40 25.948 4.753 4.665 1.00 0.00 C ATOM 667 C TYR A 40 24.701 5.639 4.686 1.00 0.00 C ATOM 668 O TYR A 40 24.363 6.218 5.717 1.00 0.00 O ATOM 669 CB TYR A 40 25.526 3.294 4.849 1.00 0.00 C ATOM 670 CG TYR A 40 26.228 2.319 3.901 1.00 0.00 C ATOM 671 CD1 TYR A 40 27.587 2.424 3.685 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.501 1.335 3.262 1.00 0.00 C ATOM 673 CE1 TYR A 40 28.247 1.507 2.792 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.161 0.418 2.369 1.00 0.00 C ATOM 675 CZ TYR A 40 27.501 0.549 2.179 1.00 0.00 C ATOM 676 OH TYR A 40 28.125 -0.318 1.336 1.00 0.00 O ATOM 0 H TYR A 40 27.775 5.321 5.521 1.00 0.00 H new ATOM 0 HA TYR A 40 26.460 4.923 3.718 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.729 2.995 5.877 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.449 3.217 4.701 1.00 0.00 H new ATOM 0 HD1 TYR A 40 28.156 3.194 4.186 1.00 0.00 H new ATOM 0 HD2 TYR A 40 24.438 1.253 3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 40 29.310 1.578 2.613 1.00 0.00 H new ATOM 0 HE2 TYR A 40 25.604 -0.356 1.862 1.00 0.00 H new ATOM 0 HH TYR A 40 27.469 -0.948 0.971 1.00 0.00 H new