USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.0644 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0589 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.545 -6.910 -47.242 1.00 0.00 C HETATM 2 O ACE A 1 -29.542 -7.351 -46.681 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.557 -5.505 -47.836 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.755 -5.564 -48.906 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.336 -4.913 -47.355 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.589 -5.032 -47.671 1.00 0.00 H new ATOM 7 N PRO A 2 -31.640 -7.611 -47.357 1.00 0.00 N ATOM 8 CA PRO A 2 -31.776 -8.994 -46.826 1.00 0.00 C ATOM 9 C PRO A 2 -30.556 -9.853 -47.147 1.00 0.00 C ATOM 10 O PRO A 2 -29.646 -9.416 -47.850 1.00 0.00 O ATOM 11 CB PRO A 2 -33.032 -9.548 -47.518 1.00 0.00 C ATOM 12 CG PRO A 2 -33.554 -8.465 -48.414 1.00 0.00 C ATOM 13 CD PRO A 2 -32.869 -7.161 -48.007 1.00 0.00 C ATOM 0 HA PRO A 2 -31.855 -9.001 -45.739 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.792 -10.442 -48.093 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.783 -9.835 -46.782 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.345 -8.698 -49.458 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.636 -8.376 -48.317 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.659 -6.531 -48.871 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.490 -6.575 -47.329 1.00 0.00 H new ATOM 21 N THR A 3 -30.547 -11.076 -46.628 1.00 0.00 N ATOM 22 CA THR A 3 -29.433 -11.987 -46.866 1.00 0.00 C ATOM 23 C THR A 3 -29.667 -12.797 -48.137 1.00 0.00 C ATOM 24 O THR A 3 -30.782 -12.849 -48.656 1.00 0.00 O ATOM 25 CB THR A 3 -29.270 -12.936 -45.676 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.037 -12.178 -44.497 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.088 -13.873 -45.926 1.00 0.00 C ATOM 0 H THR A 3 -31.292 -11.457 -46.045 1.00 0.00 H new ATOM 0 HA THR A 3 -28.524 -11.397 -46.986 1.00 0.00 H new ATOM 0 HB THR A 3 -30.178 -13.527 -45.555 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.934 -12.784 -43.734 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.973 -14.548 -45.078 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.269 -14.454 -46.830 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.178 -13.286 -46.048 1.00 0.00 H new ATOM 35 N THR A 4 -28.608 -13.430 -48.633 1.00 0.00 N ATOM 36 CA THR A 4 -28.710 -14.235 -49.845 1.00 0.00 C ATOM 37 C THR A 4 -27.690 -15.369 -49.822 1.00 0.00 C ATOM 38 O THR A 4 -26.611 -15.234 -49.246 1.00 0.00 O ATOM 39 CB THR A 4 -28.473 -13.358 -51.077 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.987 -12.088 -50.665 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.787 -13.182 -51.840 1.00 0.00 C ATOM 0 H THR A 4 -27.677 -13.402 -48.218 1.00 0.00 H new ATOM 0 HA THR A 4 -29.712 -14.663 -49.891 1.00 0.00 H new ATOM 0 HB THR A 4 -27.739 -13.834 -51.728 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.833 -11.525 -51.453 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.618 -12.557 -52.717 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.158 -14.157 -52.155 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.523 -12.706 -51.192 1.00 0.00 H new ATOM 49 N THR A 5 -28.041 -16.486 -50.451 1.00 0.00 N ATOM 50 CA THR A 5 -27.147 -17.637 -50.496 1.00 0.00 C ATOM 51 C THR A 5 -27.354 -18.426 -51.785 1.00 0.00 C ATOM 52 O THR A 5 -28.403 -18.332 -52.422 1.00 0.00 O ATOM 53 CB THR A 5 -27.406 -18.547 -49.292 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.752 -18.400 -48.898 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.503 -18.136 -48.128 1.00 0.00 C ATOM 0 H THR A 5 -28.930 -16.618 -50.933 1.00 0.00 H new ATOM 0 HA THR A 5 -26.119 -17.276 -50.465 1.00 0.00 H new ATOM 0 HB THR A 5 -27.197 -19.582 -49.564 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.691 -18.787 -47.274 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.459 -18.225 -48.428 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.714 -17.103 -47.851 1.00 0.00 H new ATOM 62 N PRO A 6 -26.374 -19.195 -52.173 1.00 0.00 N ATOM 63 CA PRO A 6 -26.428 -20.015 -53.413 1.00 0.00 C ATOM 64 C PRO A 6 -27.765 -20.738 -53.562 1.00 0.00 C ATOM 65 O PRO A 6 -27.858 -21.944 -53.335 1.00 0.00 O ATOM 66 CB PRO A 6 -25.278 -21.023 -53.258 1.00 0.00 C ATOM 67 CG PRO A 6 -24.620 -20.739 -51.939 1.00 0.00 C ATOM 68 CD PRO A 6 -25.104 -19.369 -51.471 1.00 0.00 C ATOM 0 HA PRO A 6 -26.331 -19.398 -54.306 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.655 -22.045 -53.289 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.564 -20.922 -54.075 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.877 -21.507 -51.209 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.535 -20.748 -52.042 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.236 -19.338 -50.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.393 -18.583 -51.728 1.00 0.00 H new ATOM 76 N LEU A 7 -28.796 -19.993 -53.946 1.00 0.00 N ATOM 77 CA LEU A 7 -30.121 -20.573 -54.128 1.00 0.00 C ATOM 78 C LEU A 7 -31.041 -19.594 -54.848 1.00 0.00 C ATOM 79 O LEU A 7 -30.607 -18.854 -55.730 1.00 0.00 O ATOM 80 CB LEU A 7 -30.723 -20.938 -52.769 1.00 0.00 C ATOM 81 CG LEU A 7 -31.760 -22.046 -52.950 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.080 -23.410 -52.807 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.847 -21.905 -51.883 1.00 0.00 C ATOM 0 H LEU A 7 -28.740 -18.992 -54.136 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.022 -21.473 -54.735 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.938 -21.268 -52.089 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.188 -20.061 -52.318 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.209 -21.966 -53.940 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.819 -24.200 -52.936 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.304 -23.511 -53.566 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.631 -23.491 -51.817 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.587 -22.695 -52.011 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.398 -21.986 -50.893 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.332 -20.934 -51.983 1.00 0.00 H new ATOM 95 N LYS A 8 -32.314 -19.596 -54.467 1.00 0.00 N ATOM 96 CA LYS A 8 -33.288 -18.702 -55.084 1.00 0.00 C ATOM 97 C LYS A 8 -34.520 -18.556 -54.197 1.00 0.00 C ATOM 98 O LYS A 8 -34.395 -18.394 -52.982 1.00 0.00 O ATOM 99 CB LYS A 8 -33.704 -19.248 -56.451 1.00 0.00 C ATOM 100 CG LYS A 8 -34.192 -18.097 -57.334 1.00 0.00 C ATOM 101 CD LYS A 8 -34.677 -18.651 -58.675 1.00 0.00 C ATOM 102 CE LYS A 8 -35.461 -17.570 -59.421 1.00 0.00 C ATOM 103 NZ LYS A 8 -36.921 -17.832 -59.285 1.00 0.00 N ATOM 0 H LYS A 8 -32.694 -20.202 -53.739 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.826 -17.723 -55.208 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.862 -19.752 -56.925 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.494 -19.990 -56.333 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -35.000 -17.561 -56.837 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.386 -17.381 -57.495 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.827 -18.977 -59.274 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -35.307 -19.525 -58.513 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.218 -16.587 -59.018 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.179 -17.562 -60.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -37.454 -17.097 -59.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -37.146 -18.764 -59.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -37.184 -17.818 -58.279 1.00 0.00 H new HETATM 117 N NH2 A 9 -35.709 -18.606 -54.733 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.212 -20.685 -48.783 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.496 -19.470 -49.438 1.00 10.00 C HETATM 123 C2 A2G A 10 -30.982 -19.161 -49.251 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.333 -17.935 -49.958 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.280 -19.011 -47.757 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.683 -18.910 -47.562 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.748 -20.233 -47.007 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.519 -21.374 -47.352 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.285 -20.471 -47.390 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.759 -21.715 -46.674 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.801 -21.507 -45.269 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.266 -17.930 -50.905 1.00 10.00 C HETATM 133 O7 A2G A 10 -32.884 -18.941 -51.242 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.493 -16.603 -51.620 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.112 -21.823 -48.122 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.039 -19.782 -47.292 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -30.854 -17.066 -49.722 1.00 10.00 H new HETATM 0 H8B A2G A 10 -32.796 -15.847 -50.896 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.570 -16.289 -52.107 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.276 -16.723 -52.369 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.737 -21.925 -46.991 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.687 -19.606 -47.103 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.819 -20.058 -45.933 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.795 -18.112 -47.378 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.577 -19.978 -49.660 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.465 -22.305 -44.810 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.361 -22.583 -46.942 1.00 10.00 H new