USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 92 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 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.514 1.391 -29.419 1.00 0.00 N ATOM 571 CA ALA A 35 -13.534 2.447 -28.415 1.00 0.00 C ATOM 572 C ALA A 35 -14.942 3.009 -28.236 1.00 0.00 C ATOM 573 O ALA A 35 -15.349 3.338 -27.121 1.00 0.00 O ATOM 574 CB ALA A 35 -12.585 3.574 -28.827 1.00 0.00 C ATOM 0 HA ALA A 35 -13.209 2.018 -27.467 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.605 4.360 -28.072 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.572 3.182 -28.916 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.902 3.984 -29.786 1.00 0.00 H new ATOM 580 N GLU A 36 -15.681 3.127 -29.335 1.00 0.00 N ATOM 581 CA GLU A 36 -17.037 3.664 -29.272 1.00 0.00 C ATOM 582 C GLU A 36 -17.912 2.810 -28.356 1.00 0.00 C ATOM 583 O GLU A 36 -18.668 3.338 -27.542 1.00 0.00 O ATOM 584 CB GLU A 36 -17.643 3.708 -30.677 1.00 0.00 C ATOM 585 CG GLU A 36 -19.044 4.323 -30.620 1.00 0.00 C ATOM 586 CD GLU A 36 -19.620 4.438 -32.027 1.00 0.00 C ATOM 587 OE1 GLU A 36 -18.936 4.048 -32.960 1.00 0.00 O ATOM 588 OE2 GLU A 36 -20.736 4.915 -32.154 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.369 2.862 -30.269 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.992 4.674 -28.865 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.006 4.294 -31.339 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.695 2.701 -31.092 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.696 3.707 -30.000 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.999 5.308 -30.155 1.00 0.00 H new ATOM 595 N ARG A 37 -17.804 1.491 -28.486 1.00 0.00 N ATOM 596 CA ARG A 37 -18.594 0.589 -27.650 1.00 0.00 C ATOM 597 C ARG A 37 -18.232 0.780 -26.178 1.00 0.00 C ATOM 598 O ARG A 37 -19.103 0.756 -25.308 1.00 0.00 O ATOM 599 CB ARG A 37 -18.350 -0.873 -28.063 1.00 0.00 C ATOM 600 CG ARG A 37 -19.195 -1.224 -29.295 1.00 0.00 C ATOM 601 CD ARG A 37 -18.748 -0.377 -30.487 1.00 0.00 C ATOM 602 NE ARG A 37 -19.334 -0.895 -31.718 1.00 0.00 N ATOM 603 CZ ARG A 37 -19.212 -0.238 -32.866 1.00 0.00 C ATOM 604 NH1 ARG A 37 -19.744 -0.722 -33.955 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -18.561 0.892 -32.905 1.00 0.00 N ATOM 0 H ARG A 37 -17.187 1.027 -29.152 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.649 0.824 -27.789 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.293 -1.025 -28.283 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.603 -1.539 -27.238 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -19.090 -2.283 -29.530 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -20.250 -1.047 -29.086 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -19.050 0.660 -30.340 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.661 -0.385 -30.561 1.00 0.00 H new ATOM 0 HE ARG A 37 -19.846 -1.777 -31.697 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.254 -1.605 -33.925 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.650 -0.217 -34.836 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.146 1.271 -32.054 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.467 1.396 -33.787 1.00 0.00 H new ATOM 619 N LYS A 38 -16.944 0.969 -25.909 1.00 0.00 N ATOM 620 CA LYS A 38 -16.481 1.160 -24.539 1.00 0.00 C ATOM 621 C LYS A 38 -17.127 2.396 -23.921 1.00 0.00 C ATOM 622 O LYS A 38 -17.570 2.367 -22.773 1.00 0.00 O ATOM 623 CB LYS A 38 -14.958 1.312 -24.518 1.00 0.00 C ATOM 624 CG LYS A 38 -14.486 1.499 -23.073 1.00 0.00 C ATOM 625 CD LYS A 38 -12.958 1.384 -22.991 1.00 0.00 C ATOM 626 CE LYS A 38 -12.297 2.609 -23.630 1.00 0.00 C ATOM 627 NZ LYS A 38 -10.829 2.566 -23.378 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.208 0.994 -26.615 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.766 0.285 -23.954 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.487 0.431 -24.955 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.658 2.167 -25.124 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.804 2.474 -22.703 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.949 0.748 -22.432 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.649 1.297 -21.949 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.627 0.478 -23.498 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.493 2.624 -24.702 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.722 3.523 -23.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.378 3.397 -23.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.652 2.571 -22.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.431 1.700 -23.794 1.00 0.00 H new ATOM 641 N ALA A 39 -17.175 3.480 -24.687 1.00 0.00 N ATOM 642 CA ALA A 39 -17.769 4.721 -24.201 1.00 0.00 C ATOM 643 C ALA A 39 -19.243 4.511 -23.864 1.00 0.00 C ATOM 644 O ALA A 39 -19.743 5.033 -22.868 1.00 0.00 O ATOM 645 CB ALA A 39 -17.637 5.814 -25.261 1.00 0.00 C ATOM 0 H ALA A 39 -16.813 3.526 -25.640 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.240 5.027 -23.298 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.083 6.737 -24.890 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.583 5.983 -25.480 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.151 5.503 -26.170 1.00 0.00 H new ATOM 651 N LEU A 40 -19.933 3.745 -24.703 1.00 0.00 N ATOM 652 CA LEU A 40 -21.348 3.472 -24.486 1.00 0.00 C ATOM 653 C LEU A 40 -21.553 2.744 -23.160 1.00 0.00 C ATOM 654 O LEU A 40 -22.457 3.072 -22.393 1.00 0.00 O ATOM 655 CB LEU A 40 -21.895 2.623 -25.643 1.00 0.00 C ATOM 656 CG LEU A 40 -23.386 2.311 -25.430 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.198 3.616 -25.365 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.882 1.455 -26.601 1.00 0.00 C ATOM 0 H LEU A 40 -19.538 3.305 -25.534 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.888 4.418 -24.448 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.760 3.154 -26.586 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.331 1.693 -25.717 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.515 1.773 -24.491 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.252 3.382 -25.214 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.840 4.227 -24.536 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.079 4.166 -26.299 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.939 1.226 -26.463 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.748 2.002 -27.534 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.312 0.527 -26.640 1.00 0.00 H new ATOM 670 N GLU A 41 -20.706 1.752 -22.899 1.00 0.00 N ATOM 671 CA GLU A 41 -20.803 0.981 -21.665 1.00 0.00 C ATOM 672 C GLU A 41 -20.600 1.885 -20.452 1.00 0.00 C ATOM 673 O GLU A 41 -21.313 1.771 -19.456 1.00 0.00 O ATOM 674 CB GLU A 41 -19.752 -0.132 -21.663 1.00 0.00 C ATOM 675 CG GLU A 41 -19.896 -0.980 -20.397 1.00 0.00 C ATOM 676 CD GLU A 41 -18.899 -2.133 -20.428 1.00 0.00 C ATOM 677 OE1 GLU A 41 -18.161 -2.227 -21.395 1.00 0.00 O ATOM 678 OE2 GLU A 41 -18.887 -2.907 -19.483 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.950 1.465 -23.521 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.798 0.539 -21.609 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -19.871 -0.759 -22.547 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.752 0.300 -21.711 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.725 -0.363 -19.515 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.912 -1.368 -20.322 1.00 0.00 H new ATOM 685 N ASP A 42 -19.623 2.781 -20.545 1.00 0.00 N ATOM 686 CA ASP A 42 -19.336 3.698 -19.448 1.00 0.00 C ATOM 687 C ASP A 42 -20.544 4.582 -19.156 1.00 0.00 C ATOM 688 O ASP A 42 -20.901 4.800 -17.998 1.00 0.00 O ATOM 689 CB ASP A 42 -18.134 4.574 -19.801 1.00 0.00 C ATOM 690 CG ASP A 42 -17.779 5.473 -18.620 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.539 5.492 -17.667 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.751 6.128 -18.687 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.021 2.892 -21.361 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.109 3.110 -18.559 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.281 3.947 -20.061 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.361 5.182 -20.676 1.00 0.00 H new ATOM 697 N LYS A 43 -21.175 5.085 -20.214 1.00 0.00 N ATOM 698 CA LYS A 43 -22.346 5.942 -20.057 1.00 0.00 C ATOM 699 C LYS A 43 -23.484 5.175 -19.392 1.00 0.00 C ATOM 700 O LYS A 43 -24.204 5.718 -18.554 1.00 0.00 O ATOM 701 CB LYS A 43 -22.810 6.472 -21.419 1.00 0.00 C ATOM 702 CG LYS A 43 -21.811 7.516 -21.945 1.00 0.00 C ATOM 703 CD LYS A 43 -22.378 8.217 -23.187 1.00 0.00 C ATOM 704 CE LYS A 43 -22.376 7.265 -24.389 1.00 0.00 C ATOM 705 NZ LYS A 43 -22.755 8.020 -25.615 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.898 4.916 -21.181 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.067 6.784 -19.424 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.896 5.649 -22.129 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.800 6.918 -21.327 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.600 8.251 -21.168 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.866 7.033 -22.192 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -23.394 8.558 -22.987 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.784 9.102 -23.415 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.389 6.819 -24.513 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -23.076 6.447 -24.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -22.755 7.377 -26.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.705 8.425 -25.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.070 8.786 -25.777 1.00 0.00 H new ATOM 719 N LEU A 44 -23.642 3.911 -19.772 1.00 0.00 N ATOM 720 CA LEU A 44 -24.699 3.080 -19.208 1.00 0.00 C ATOM 721 C LEU A 44 -24.512 2.935 -17.700 1.00 0.00 C ATOM 722 O LEU A 44 -25.466 3.052 -16.932 1.00 0.00 O ATOM 723 CB LEU A 44 -24.684 1.698 -19.877 1.00 0.00 C ATOM 724 CG LEU A 44 -25.780 0.796 -19.285 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.165 1.425 -19.511 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.718 -0.572 -19.976 1.00 0.00 C ATOM 0 H LEU A 44 -23.056 3.443 -20.463 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.661 3.557 -19.394 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -24.836 1.807 -20.951 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.708 1.232 -19.739 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.619 0.683 -18.213 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -27.932 0.777 -19.087 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.205 2.400 -19.026 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.340 1.544 -20.580 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.490 -1.222 -19.565 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -25.880 -0.447 -21.047 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.739 -1.021 -19.808 1.00 0.00 H new ATOM 738 N ALA A 45 -23.275 2.681 -17.284 1.00 0.00 N ATOM 739 CA ALA A 45 -22.975 2.523 -15.864 1.00 0.00 C ATOM 740 C ALA A 45 -23.300 3.804 -15.102 1.00 0.00 C ATOM 741 O ALA A 45 -23.825 3.761 -13.989 1.00 0.00 O ATOM 742 CB ALA A 45 -21.498 2.175 -15.678 1.00 0.00 C ATOM 0 H ALA A 45 -22.471 2.581 -17.903 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.590 1.714 -15.469 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.283 2.059 -14.616 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.276 1.243 -16.197 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.881 2.975 -16.088 1.00 0.00 H new