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= -4.41! C(o=-6.5!,f=-4.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.796 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 44.849 2.436 2.780 1.00 0.00 N ATOM 472 CA ALA A 28 45.202 3.837 2.931 1.00 0.00 C ATOM 473 C ALA A 28 43.925 4.669 3.065 1.00 0.00 C ATOM 474 O ALA A 28 43.985 5.857 3.378 1.00 0.00 O ATOM 475 CB ALA A 28 46.063 4.277 1.744 1.00 0.00 C ATOM 0 HA ALA A 28 45.791 3.989 3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.328 5.328 1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 28 46.971 3.675 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 28 45.503 4.141 0.819 1.00 0.00 H new ATOM 481 N ALA A 29 42.801 4.013 2.821 1.00 0.00 N ATOM 482 CA ALA A 29 41.512 4.677 2.911 1.00 0.00 C ATOM 483 C ALA A 29 40.986 4.568 4.344 1.00 0.00 C ATOM 484 O ALA A 29 40.516 5.553 4.913 1.00 0.00 O ATOM 485 CB ALA A 29 40.550 4.067 1.889 1.00 0.00 C ATOM 0 H ALA A 29 42.756 3.028 2.561 1.00 0.00 H new ATOM 0 HA ALA A 29 41.609 5.737 2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.583 4.565 1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.955 4.196 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.426 3.004 2.096 1.00 0.00 H new ATOM 491 N ALA A 30 41.082 3.363 4.886 1.00 0.00 N ATOM 492 CA ALA A 30 40.622 3.113 6.241 1.00 0.00 C ATOM 493 C ALA A 30 39.135 3.459 6.342 1.00 0.00 C ATOM 494 O ALA A 30 38.280 2.586 6.201 1.00 0.00 O ATOM 495 CB ALA A 30 41.475 3.915 7.226 1.00 0.00 C ATOM 0 H ALA A 30 41.472 2.549 4.411 1.00 0.00 H new ATOM 0 HA ALA A 30 40.734 2.059 6.496 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.130 3.727 8.243 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.518 3.612 7.135 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.386 4.978 7.003 1.00 0.00 H new ATOM 501 N ASN A 31 38.872 4.734 6.586 1.00 0.00 N ATOM 502 CA ASN A 31 37.503 5.207 6.707 1.00 0.00 C ATOM 503 C ASN A 31 37.364 6.546 5.981 1.00 0.00 C ATOM 504 O ASN A 31 36.496 7.350 6.316 1.00 0.00 O ATOM 505 CB ASN A 31 37.123 5.422 8.173 1.00 0.00 C ATOM 506 CG ASN A 31 37.300 4.134 8.981 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.718 3.070 8.437 1.00 0.00 O flip ATOM 508 ND2 ASN A 31 37.925 4.109 10.028 1.00 0.00 N flip ATOM 0 H ASN A 31 39.584 5.455 6.703 1.00 0.00 H new ATOM 0 HA ASN A 31 36.846 4.454 6.271 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.741 6.211 8.600 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.088 5.757 8.239 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.348 4.964 10.390 1.00 0.00 H new ATOM 0 HD22 ASN A 31 38.025 3.233 10.541 1.00 0.00 H new ATOM 515 N VAL A 32 38.231 6.744 5.000 1.00 0.00 N ATOM 516 CA VAL A 32 38.216 7.972 4.223 1.00 0.00 C ATOM 517 C VAL A 32 38.035 9.164 5.165 1.00 0.00 C ATOM 518 O VAL A 32 37.507 10.200 4.767 1.00 0.00 O ATOM 519 CB VAL A 32 37.135 7.894 3.143 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.174 6.544 2.424 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.749 8.161 3.734 1.00 0.00 C ATOM 0 H VAL A 32 38.949 6.074 4.725 1.00 0.00 H new ATOM 0 HA VAL A 32 39.165 8.108 3.705 1.00 0.00 H new ATOM 0 HB VAL A 32 37.341 8.671 2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.396 6.515 1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 32 38.148 6.410 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.006 5.743 3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 32 34.999 8.100 2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.531 7.418 4.501 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.728 9.156 4.178 1.00 0.00 H new ATOM 531 N LEU A 33 38.484 8.976 6.398 1.00 0.00 N ATOM 532 CA LEU A 33 38.379 10.023 7.400 1.00 0.00 C ATOM 533 C LEU A 33 36.930 10.509 7.473 1.00 0.00 C ATOM 534 O LEU A 33 36.666 11.617 7.938 1.00 0.00 O ATOM 535 CB LEU A 33 39.388 11.138 7.118 1.00 0.00 C ATOM 536 CG LEU A 33 40.351 11.475 8.259 1.00 0.00 C ATOM 537 CD1 LEU A 33 41.778 11.042 7.918 1.00 0.00 C ATOM 538 CD2 LEU A 33 40.273 12.960 8.621 1.00 0.00 C ATOM 0 H LEU A 33 38.921 8.114 6.725 1.00 0.00 H new ATOM 0 HA LEU A 33 38.636 9.634 8.385 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.976 10.857 6.244 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.838 12.041 6.855 1.00 0.00 H new ATOM 0 HG LEU A 33 40.046 10.912 9.141 1.00 0.00 H new ATOM 0 HD11 LEU A 33 42.442 11.293 8.745 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.801 9.966 7.748 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.110 11.559 7.017 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.967 13.173 9.434 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.538 13.561 7.751 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.259 13.205 8.936 1.00 0.00 H new ATOM 550 N ARG A 34 36.029 9.656 7.007 1.00 0.00 N ATOM 551 CA ARG A 34 34.614 9.985 7.014 1.00 0.00 C ATOM 552 C ARG A 34 33.779 8.732 7.285 1.00 0.00 C ATOM 553 O ARG A 34 32.910 8.738 8.155 1.00 0.00 O ATOM 554 CB ARG A 34 34.184 10.596 5.678 1.00 0.00 C ATOM 555 CG ARG A 34 33.586 11.990 5.881 1.00 0.00 C ATOM 556 CD ARG A 34 33.373 12.695 4.540 1.00 0.00 C ATOM 557 NE ARG A 34 32.388 13.788 4.693 1.00 0.00 N ATOM 558 CZ ARG A 34 31.799 14.428 3.660 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.093 14.088 2.387 1.00 0.00 N ATOM 560 NH2 ARG A 34 30.932 15.390 3.913 1.00 0.00 N ATOM 0 H ARG A 34 36.252 8.738 6.622 1.00 0.00 H new ATOM 0 HA ARG A 34 34.447 10.715 7.806 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.042 10.658 5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.451 9.948 5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.636 11.909 6.408 1.00 0.00 H new ATOM 0 HG3 ARG A 34 34.249 12.586 6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 34 34.319 13.096 4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 34 33.022 11.980 3.796 1.00 0.00 H new ATOM 0 HE ARG A 34 32.138 14.077 5.639 1.00 0.00 H new ATOM 0 HH11 ARG A 34 32.764 13.343 2.200 1.00 0.00 H new ATOM 0 HH12 ARG A 34 31.644 14.576 1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 34 30.715 15.641 4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 34 30.479 15.883 3.144 1.00 0.00 H new ATOM 573 N GLU A 35 34.073 7.688 6.525 1.00 0.00 N ATOM 574 CA GLU A 35 33.361 6.430 6.672 1.00 0.00 C ATOM 575 C GLU A 35 31.934 6.563 6.137 1.00 0.00 C ATOM 576 O GLU A 35 30.981 6.131 6.784 1.00 0.00 O ATOM 577 CB GLU A 35 33.358 5.970 8.131 1.00 0.00 C ATOM 578 CG GLU A 35 33.987 4.581 8.269 1.00 0.00 C ATOM 579 CD GLU A 35 34.578 4.383 9.666 1.00 0.00 C ATOM 580 OE1 GLU A 35 35.048 5.351 10.283 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.538 3.173 10.109 1.00 0.00 O ATOM 0 H GLU A 35 34.795 7.687 5.805 1.00 0.00 H new ATOM 0 HA GLU A 35 33.879 5.671 6.086 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.908 6.685 8.743 1.00 0.00 H new ATOM 0 HB3 GLU A 35 32.335 5.949 8.508 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.234 3.816 8.077 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.768 4.455 7.519 1.00 0.00 H new ATOM 589 N THR A 36 31.831 7.162 4.960 1.00 0.00 N ATOM 590 CA THR A 36 30.536 7.356 4.330 1.00 0.00 C ATOM 591 C THR A 36 30.166 6.137 3.482 1.00 0.00 C ATOM 592 O THR A 36 29.430 6.257 2.504 1.00 0.00 O ATOM 593 CB THR A 36 30.591 8.659 3.529 1.00 0.00 C ATOM 594 OG1 THR A 36 31.398 9.522 4.325 1.00 0.00 O ATOM 595 CG2 THR A 36 29.236 9.367 3.469 1.00 0.00 C ATOM 0 H THR A 36 32.623 7.519 4.426 1.00 0.00 H new ATOM 0 HA THR A 36 29.744 7.447 5.074 1.00 0.00 H new ATOM 0 HB THR A 36 30.936 8.448 2.517 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.487 10.390 3.879 1.00 0.00 H new ATOM 0 HG21 THR A 36 29.331 10.285 2.889 1.00 0.00 H new ATOM 0 HG22 THR A 36 28.504 8.713 2.995 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.906 9.608 4.480 1.00 0.00 H new ATOM 603 N TRP A 37 30.694 4.992 3.889 1.00 0.00 N ATOM 604 CA TRP A 37 30.429 3.752 3.179 1.00 0.00 C ATOM 605 C TRP A 37 30.329 2.628 4.212 1.00 0.00 C ATOM 606 O TRP A 37 30.456 1.454 3.871 1.00 0.00 O ATOM 607 CB TRP A 37 31.496 3.491 2.114 1.00 0.00 C ATOM 608 CG TRP A 37 32.356 4.712 1.782 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.496 5.103 2.369 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.097 5.693 0.755 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.989 6.258 1.798 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.111 6.628 0.785 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.041 5.786 -0.168 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.169 7.724 -0.084 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.114 6.887 -1.030 1.00 0.00 C ATOM 616 CH2 TRP A 37 32.127 7.838 -1.013 1.00 0.00 C ATOM 0 H TRP A 37 31.304 4.897 4.701 1.00 0.00 H new ATOM 0 HA TRP A 37 29.485 3.812 2.637 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.145 2.684 2.455 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.008 3.145 1.203 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.969 4.579 3.187 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.841 6.750 2.069 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.237 5.066 -0.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.974 8.443 -0.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.327 7.006 -1.760 1.00 0.00 H new ATOM 0 HH2 TRP A 37 32.111 8.661 -1.712 1.00 0.00 H new ATOM 627 N LEU A 38 30.101 3.029 5.455 1.00 0.00 N ATOM 628 CA LEU A 38 29.981 2.070 6.540 1.00 0.00 C ATOM 629 C LEU A 38 28.878 2.524 7.497 1.00 0.00 C ATOM 630 O LEU A 38 28.154 1.699 8.052 1.00 0.00 O ATOM 631 CB LEU A 38 31.336 1.858 7.219 1.00 0.00 C ATOM 632 CG LEU A 38 32.564 1.965 6.313 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.726 3.388 5.775 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.822 1.479 7.035 1.00 0.00 C ATOM 0 H LEU A 38 29.996 4.004 5.734 1.00 0.00 H new ATOM 0 HA LEU A 38 29.687 1.094 6.155 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.436 2.589 8.021 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.337 0.872 7.684 1.00 0.00 H new ATOM 0 HG LEU A 38 32.413 1.311 5.454 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.606 3.437 5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 38 31.842 3.662 5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.845 4.081 6.608 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.680 1.566 6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 38 33.990 2.088 7.924 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.694 0.437 7.328 1.00 0.00 H new ATOM 646 N ILE A 39 28.785 3.836 7.662 1.00 0.00 N ATOM 647 CA ILE A 39 27.782 4.410 8.543 1.00 0.00 C ATOM 648 C ILE A 39 26.578 4.861 7.713 1.00 0.00 C ATOM 649 O ILE A 39 25.438 4.763 8.162 1.00 0.00 O ATOM 650 CB ILE A 39 28.392 5.523 9.396 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.041 6.595 8.517 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.374 4.952 10.422 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.416 7.967 8.775 1.00 0.00 C ATOM 0 H ILE A 39 29.388 4.517 7.201 1.00 0.00 H new ATOM 0 HA ILE A 39 27.421 3.661 9.248 1.00 0.00 H new ATOM 0 HB ILE A 39 27.589 6.006 9.953 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.112 6.636 8.717 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.923 6.329 7.466 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.793 5.764 11.015 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.851 4.256 11.078 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.178 4.428 9.904 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.895 8.711 8.138 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.350 7.929 8.550 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.557 8.240 9.821 1.00 0.00 H new ATOM 665 N TYR A 40 26.874 5.347 6.516 1.00 0.00 N ATOM 666 CA TYR A 40 25.831 5.814 5.619 1.00 0.00 C ATOM 667 C TYR A 40 24.943 6.854 6.305 1.00 0.00 C ATOM 668 O TYR A 40 25.200 7.240 7.444 1.00 0.00 O ATOM 669 CB TYR A 40 24.985 4.584 5.279 1.00 0.00 C ATOM 670 CG TYR A 40 25.586 3.699 4.185 1.00 0.00 C ATOM 671 CD1 TYR A 40 25.949 4.251 2.973 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.764 2.349 4.410 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.514 3.418 1.943 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.329 1.517 3.380 1.00 0.00 C ATOM 675 CZ TYR A 40 26.676 2.092 2.197 1.00 0.00 C ATOM 676 OH TYR A 40 27.210 1.306 1.224 1.00 0.00 O ATOM 0 H TYR A 40 27.821 5.427 6.147 1.00 0.00 H new ATOM 0 HA TYR A 40 26.266 6.280 4.735 1.00 0.00 H new ATOM 0 HB2 TYR A 40 24.850 3.988 6.181 1.00 0.00 H new ATOM 0 HB3 TYR A 40 23.995 4.913 4.963 1.00 0.00 H new ATOM 0 HD1 TYR A 40 25.809 5.307 2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 40 25.480 1.917 5.358 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.803 3.837 0.990 1.00 0.00 H new ATOM 0 HE2 TYR A 40 26.474 0.459 3.543 1.00 0.00 H new ATOM 0 HH TYR A 40 27.268 0.382 1.545 1.00 0.00 H new