USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 7 A2G O3 : rot 107:sc= 0.321 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.281 USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.261 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.248 USER MOD Single : A 13 A2G O3 : rot 103:sc= 0.299 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.263 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 18.026 -24.569 -20.867 1.00 0.00 C HETATM 2 O ACE A 0 18.303 -25.060 -21.963 1.00 0.00 O HETATM 3 CH3 ACE A 0 18.822 -24.842 -19.605 1.00 0.00 C HETATM 0 H1 ACE A 0 19.221 -23.905 -19.217 1.00 0.00 H new HETATM 0 H2 ACE A 0 18.173 -25.298 -18.857 1.00 0.00 H new HETATM 0 H3 ACE A 0 19.645 -25.520 -19.833 1.00 0.00 H new ATOM 7 N SER A 1 16.997 -23.744 -20.673 1.00 0.00 N ATOM 8 CA SER A 1 16.106 -23.350 -21.763 1.00 0.00 C ATOM 9 C SER A 1 16.717 -22.222 -22.592 1.00 0.00 C ATOM 10 O SER A 1 17.631 -21.529 -22.139 1.00 0.00 O ATOM 11 CB SER A 1 14.759 -22.893 -21.202 1.00 0.00 C ATOM 12 OG SER A 1 14.947 -21.838 -20.278 1.00 0.00 O ATOM 0 H SER A 1 16.760 -23.335 -19.769 1.00 0.00 H new ATOM 0 HA SER A 1 15.961 -24.218 -22.407 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.111 -22.563 -22.014 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.258 -23.729 -20.714 1.00 0.00 H new ATOM 17 N THR A 2 16.199 -22.038 -23.805 1.00 0.00 N ATOM 18 CA THR A 2 16.682 -20.989 -24.698 1.00 0.00 C ATOM 19 C THR A 2 15.809 -19.739 -24.601 1.00 0.00 C ATOM 20 O THR A 2 14.954 -19.630 -23.719 1.00 0.00 O ATOM 21 CB THR A 2 16.703 -21.483 -26.141 1.00 0.00 C ATOM 22 OG1 THR A 2 15.501 -22.173 -26.436 1.00 0.00 O ATOM 23 CG2 THR A 2 17.854 -22.422 -26.438 1.00 0.00 C ATOM 0 H THR A 2 15.443 -22.604 -24.192 1.00 0.00 H new ATOM 0 HA THR A 2 17.696 -20.733 -24.389 1.00 0.00 H new ATOM 0 HB THR A 2 16.819 -20.592 -26.758 1.00 0.00 H new ATOM 0 HG21 THR A 2 17.808 -22.735 -27.481 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.798 -21.910 -26.254 1.00 0.00 H new ATOM 0 HG23 THR A 2 17.785 -23.298 -25.793 1.00 0.00 H new ATOM 30 N THR A 3 16.043 -18.793 -25.511 1.00 0.00 N ATOM 31 CA THR A 3 15.303 -17.547 -25.541 1.00 0.00 C ATOM 32 C THR A 3 14.293 -17.526 -26.678 1.00 0.00 C ATOM 33 O THR A 3 14.576 -17.996 -27.782 1.00 0.00 O ATOM 34 CB THR A 3 16.292 -16.411 -25.694 1.00 0.00 C ATOM 35 OG1 THR A 3 17.262 -16.759 -26.672 1.00 0.00 O ATOM 36 CG2 THR A 3 17.022 -16.124 -24.408 1.00 0.00 C ATOM 0 H THR A 3 16.749 -18.875 -26.242 1.00 0.00 H new ATOM 0 HA THR A 3 14.742 -17.440 -24.612 1.00 0.00 H new ATOM 0 HB THR A 3 15.727 -15.526 -25.987 1.00 0.00 H new ATOM 0 HG21 THR A 3 17.722 -15.302 -24.562 1.00 0.00 H new ATOM 0 HG22 THR A 3 16.304 -15.849 -23.636 1.00 0.00 H new ATOM 0 HG23 THR A 3 17.570 -17.013 -24.094 1.00 0.00 H new ATOM 43 N ALA A 4 13.120 -16.972 -26.401 1.00 0.00 N ATOM 44 CA ALA A 4 12.073 -16.877 -27.396 1.00 0.00 C ATOM 45 C ALA A 4 12.232 -15.626 -28.242 1.00 0.00 C ATOM 46 O ALA A 4 11.827 -14.530 -27.848 1.00 0.00 O ATOM 47 CB ALA A 4 10.701 -16.907 -26.753 1.00 0.00 C ATOM 0 H ALA A 4 12.874 -16.582 -25.491 1.00 0.00 H new ATOM 0 HA ALA A 4 12.164 -17.746 -28.048 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.935 -16.834 -27.525 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.576 -17.841 -26.206 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.603 -16.067 -26.065 1.00 0.00 H new ATOM 53 N VAL A 5 12.828 -15.809 -29.401 1.00 0.00 N ATOM 54 CA VAL A 5 13.059 -14.711 -30.339 1.00 0.00 C ATOM 55 C VAL A 5 11.910 -14.574 -31.339 1.00 0.00 C ATOM 56 O VAL A 5 11.347 -15.615 -31.743 1.00 0.00 O ATOM 57 CB VAL A 5 14.387 -14.883 -31.111 1.00 0.00 C ATOM 58 CG1 VAL A 5 15.573 -14.709 -30.178 1.00 0.00 C ATOM 59 CG2 VAL A 5 14.445 -16.238 -31.808 1.00 0.00 C ATOM 60 OXT VAL A 5 11.582 -13.426 -31.706 1.00 0.00 O ATOM 0 H VAL A 5 13.167 -16.714 -29.726 1.00 0.00 H new ATOM 0 HA VAL A 5 13.118 -13.804 -29.738 1.00 0.00 H new ATOM 0 HB VAL A 5 14.434 -14.109 -31.877 1.00 0.00 H new ATOM 0 HG11 VAL A 5 16.499 -14.834 -30.739 1.00 0.00 H new ATOM 0 HG12 VAL A 5 15.547 -13.712 -29.738 1.00 0.00 H new ATOM 0 HG13 VAL A 5 15.526 -15.456 -29.386 1.00 0.00 H new ATOM 0 HG21 VAL A 5 15.390 -16.332 -32.343 1.00 0.00 H new ATOM 0 HG22 VAL A 5 14.368 -17.033 -31.066 1.00 0.00 H new ATOM 0 HG23 VAL A 5 13.619 -16.320 -32.514 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 12.939 -21.746 -19.140 1.00 0.00 O HETATM 72 C1 A2G A 7 13.780 -21.067 -20.047 1.00 0.00 C HETATM 73 C2 A2G A 7 14.231 -19.715 -19.475 1.00 0.00 C HETATM 74 N2 A2G A 7 15.369 -19.244 -20.250 1.00 0.00 N HETATM 75 C3 A2G A 7 14.660 -19.774 -17.995 1.00 0.00 C HETATM 76 O3 A2G A 7 14.423 -18.504 -17.436 1.00 0.00 O HETATM 77 C4 A2G A 7 13.907 -20.829 -17.153 1.00 0.00 C HETATM 78 O4 A2G A 7 12.715 -20.264 -16.533 1.00 0.00 O HETATM 79 C5 A2G A 7 13.598 -22.106 -17.952 1.00 0.00 C HETATM 80 C6 A2G A 7 12.700 -23.066 -17.164 1.00 0.00 C HETATM 81 C7 A2G A 7 15.386 -17.968 -20.688 1.00 0.00 C HETATM 82 O7 A2G A 7 14.504 -17.140 -20.495 1.00 0.00 O HETATM 83 C8 A2G A 7 16.652 -17.628 -21.475 1.00 0.00 C HETATM 0 HO4 A2G A 7 11.937 -20.433 -17.105 1.00 0.00 H new HETATM 0 HO3 A2G A 7 13.640 -18.546 -16.848 1.00 0.00 H new HETATM 0 HN2 A2G A 7 16.145 -19.872 -20.460 1.00 0.00 H new HETATM 0 H8B A2G A 7 17.526 -17.773 -20.839 1.00 0.00 H new HETATM 0 H8A A2G A 7 16.725 -18.279 -22.346 1.00 0.00 H new HETATM 0 H8 A2G A 7 16.609 -16.589 -21.802 1.00 0.00 H new HETATM 0 H5 A2G A 7 14.540 -22.614 -18.160 1.00 0.00 H new HETATM 0 H4 A2G A 7 14.577 -21.131 -16.348 1.00 0.00 H new HETATM 0 H3 A2G A 7 15.710 -20.064 -17.975 1.00 0.00 H new HETATM 0 H2 A2G A 7 13.371 -19.048 -19.536 1.00 0.00 H new HETATM 96 O A2G A 10 15.277 -22.589 -28.705 1.00 0.00 O HETATM 97 C1 A2G A 10 14.867 -21.758 -27.638 1.00 0.00 C HETATM 98 C2 A2G A 10 13.361 -21.898 -27.429 1.00 0.00 C HETATM 99 N2 A2G A 10 12.995 -21.207 -26.202 1.00 0.00 N HETATM 100 C3 A2G A 10 12.923 -23.368 -27.288 1.00 0.00 C HETATM 101 O3 A2G A 10 11.553 -23.432 -27.586 1.00 0.00 O HETATM 102 C4 A2G A 10 13.689 -24.351 -28.218 1.00 0.00 C HETATM 103 O4 A2G A 10 13.010 -24.546 -29.495 1.00 0.00 O HETATM 104 C5 A2G A 10 15.179 -23.959 -28.384 1.00 0.00 C HETATM 105 C6 A2G A 10 15.895 -24.786 -29.463 1.00 0.00 C HETATM 106 C7 A2G A 10 12.009 -20.287 -26.231 1.00 0.00 C HETATM 107 O7 A2G A 10 11.372 -19.958 -27.225 1.00 0.00 O HETATM 108 C8 A2G A 10 11.739 -19.667 -24.860 1.00 0.00 C HETATM 0 HO4 A2G A 10 13.379 -23.927 -30.159 1.00 0.00 H new HETATM 0 HO3 A2G A 10 11.434 -23.685 -28.525 1.00 0.00 H new HETATM 0 HN2 A2G A 10 13.479 -21.416 -25.329 1.00 0.00 H new HETATM 0 H8B A2G A 10 11.445 -20.448 -24.159 1.00 0.00 H new HETATM 0 H8A A2G A 10 12.642 -19.176 -24.498 1.00 0.00 H new HETATM 0 H8 A2G A 10 10.936 -18.934 -24.944 1.00 0.00 H new HETATM 0 H5 A2G A 10 15.671 -24.167 -27.434 1.00 0.00 H new HETATM 0 H4 A2G A 10 13.684 -25.322 -27.722 1.00 0.00 H new HETATM 0 H3 A2G A 10 13.148 -23.681 -26.268 1.00 0.00 H new HETATM 0 H2 A2G A 10 12.868 -21.473 -28.303 1.00 0.00 H new HETATM 121 O A2G A 13 18.618 -14.895 -26.600 1.00 0.00 O HETATM 122 C1 A2G A 13 17.758 -15.658 -27.408 1.00 0.00 C HETATM 123 C2 A2G A 13 18.509 -16.203 -28.630 1.00 0.00 C HETATM 124 N2 A2G A 13 17.717 -17.284 -29.200 1.00 0.00 N HETATM 125 C3 A2G A 13 19.907 -16.776 -28.310 1.00 0.00 C HETATM 126 O3 A2G A 13 20.704 -16.614 -29.456 1.00 0.00 O HETATM 127 C4 A2G A 13 20.622 -16.107 -27.105 1.00 0.00 C HETATM 128 O4 A2G A 13 21.480 -15.006 -27.530 1.00 0.00 O HETATM 129 C5 A2G A 13 19.632 -15.672 -26.012 1.00 0.00 C HETATM 130 C6 A2G A 13 20.299 -14.863 -24.902 1.00 0.00 C HETATM 131 C7 A2G A 13 17.506 -17.323 -30.531 1.00 0.00 C HETATM 132 O7 A2G A 13 17.926 -16.504 -31.340 1.00 0.00 O HETATM 133 C8 A2G A 13 16.667 -18.527 -30.963 1.00 0.00 C HETATM 0 HO4 A2G A 13 20.982 -14.164 -27.476 1.00 0.00 H new HETATM 0 HO3 A2G A 13 21.309 -15.854 -29.329 1.00 0.00 H new HETATM 0 HN2 A2G A 13 17.325 -18.007 -28.596 1.00 0.00 H new HETATM 0 H8B A2G A 13 17.178 -19.447 -30.680 1.00 0.00 H new HETATM 0 H8A A2G A 13 15.694 -18.487 -30.473 1.00 0.00 H new HETATM 0 H8 A2G A 13 16.530 -18.506 -32.044 1.00 0.00 H new HETATM 0 H5 A2G A 13 19.225 -16.576 -25.558 1.00 0.00 H new HETATM 0 H4 A2G A 13 21.267 -16.865 -26.660 1.00 0.00 H new HETATM 0 H3 A2G A 13 19.768 -17.820 -28.029 1.00 0.00 H new HETATM 0 H2 A2G A 13 18.651 -15.362 -29.309 1.00 0.00 H new