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 98:sc= 0.251 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.282 USER MOD Single : A 10 A2G O3 : rot 101:sc= 0.373 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.308 USER MOD Single : A 13 A2G O3 : rot 112:sc= 0.249 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.268 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 23.492 35.699 -11.994 1.00 0.00 C HETATM 2 O ACE A 0 23.154 36.797 -11.547 1.00 0.00 O HETATM 3 CH3 ACE A 0 24.005 34.565 -11.127 1.00 0.00 C HETATM 0 H1 ACE A 0 23.350 33.700 -11.234 1.00 0.00 H new HETATM 0 H2 ACE A 0 25.014 34.296 -11.439 1.00 0.00 H new HETATM 0 H3 ACE A 0 24.020 34.882 -10.084 1.00 0.00 H new ATOM 7 N SER A 1 23.444 35.389 -13.291 1.00 0.00 N ATOM 8 CA SER A 1 22.982 36.342 -14.296 1.00 0.00 C ATOM 9 C SER A 1 22.516 35.632 -15.563 1.00 0.00 C ATOM 10 O SER A 1 22.894 34.486 -15.820 1.00 0.00 O ATOM 11 CB SER A 1 24.123 37.281 -14.662 1.00 0.00 C ATOM 12 OG SER A 1 25.085 36.559 -15.400 1.00 0.00 O ATOM 0 H SER A 1 23.721 34.483 -13.668 1.00 0.00 H new ATOM 0 HA SER A 1 22.143 36.895 -13.874 1.00 0.00 H new ATOM 0 HB2 SER A 1 23.748 38.120 -15.249 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.573 37.698 -13.761 1.00 0.00 H new ATOM 17 N THR A 2 21.715 36.329 -16.366 1.00 0.00 N ATOM 18 CA THR A 2 21.228 35.776 -17.623 1.00 0.00 C ATOM 19 C THR A 2 22.124 36.235 -18.780 1.00 0.00 C ATOM 20 O THR A 2 23.254 36.677 -18.556 1.00 0.00 O ATOM 21 CB THR A 2 19.768 36.183 -17.856 1.00 0.00 C ATOM 22 OG1 THR A 2 19.578 37.549 -17.555 1.00 0.00 O ATOM 23 CG2 THR A 2 18.791 35.396 -17.015 1.00 0.00 C ATOM 0 H THR A 2 21.391 37.276 -16.167 1.00 0.00 H new ATOM 0 HA THR A 2 21.267 34.688 -17.573 1.00 0.00 H new ATOM 0 HB THR A 2 19.573 35.976 -18.908 1.00 0.00 H new ATOM 0 HG21 THR A 2 17.776 35.732 -17.227 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.879 34.336 -17.251 1.00 0.00 H new ATOM 0 HG23 THR A 2 19.012 35.552 -15.959 1.00 0.00 H new ATOM 30 N THR A 3 21.632 36.113 -20.011 1.00 0.00 N ATOM 31 CA THR A 3 22.394 36.496 -21.190 1.00 0.00 C ATOM 32 C THR A 3 21.942 37.846 -21.728 1.00 0.00 C ATOM 33 O THR A 3 20.944 38.403 -21.274 1.00 0.00 O ATOM 34 CB THR A 3 22.196 35.429 -22.259 1.00 0.00 C ATOM 35 OG1 THR A 3 20.824 35.087 -22.330 1.00 0.00 O ATOM 36 CG2 THR A 3 22.965 34.158 -21.975 1.00 0.00 C ATOM 0 H THR A 3 20.701 35.749 -20.215 1.00 0.00 H new ATOM 0 HA THR A 3 23.446 36.581 -20.919 1.00 0.00 H new ATOM 0 HB THR A 3 22.564 35.854 -23.193 1.00 0.00 H new ATOM 0 HG21 THR A 3 22.783 33.437 -22.772 1.00 0.00 H new ATOM 0 HG22 THR A 3 24.031 34.381 -21.924 1.00 0.00 H new ATOM 0 HG23 THR A 3 22.636 33.739 -21.024 1.00 0.00 H new ATOM 43 N ALA A 4 22.672 38.358 -22.713 1.00 0.00 N ATOM 44 CA ALA A 4 22.334 39.632 -23.327 1.00 0.00 C ATOM 45 C ALA A 4 22.852 39.705 -24.762 1.00 0.00 C ATOM 46 O ALA A 4 24.061 39.642 -24.999 1.00 0.00 O ATOM 47 CB ALA A 4 22.903 40.787 -22.512 1.00 0.00 C ATOM 0 H ALA A 4 23.501 37.909 -23.102 1.00 0.00 H new ATOM 0 HA ALA A 4 21.247 39.713 -23.347 1.00 0.00 H new ATOM 0 HB1 ALA A 4 22.640 41.732 -22.987 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.489 40.760 -21.504 1.00 0.00 H new ATOM 0 HB3 ALA A 4 23.988 40.696 -22.461 1.00 0.00 H new ATOM 53 N VAL A 5 21.927 39.832 -25.715 1.00 0.00 N ATOM 54 CA VAL A 5 22.281 39.910 -27.131 1.00 0.00 C ATOM 55 C VAL A 5 21.300 40.798 -27.896 1.00 0.00 C ATOM 56 O VAL A 5 20.081 40.530 -27.828 1.00 0.00 O ATOM 57 CB VAL A 5 22.302 38.509 -27.790 1.00 0.00 C ATOM 58 CG1 VAL A 5 22.805 38.591 -29.223 1.00 0.00 C ATOM 59 CG2 VAL A 5 23.160 37.543 -26.981 1.00 0.00 C ATOM 60 OXT VAL A 5 21.760 41.753 -28.556 1.00 0.00 O ATOM 0 H VAL A 5 20.925 39.883 -25.530 1.00 0.00 H new ATOM 0 HA VAL A 5 23.280 40.343 -27.180 1.00 0.00 H new ATOM 0 HB VAL A 5 21.280 38.131 -27.806 1.00 0.00 H new ATOM 0 HG11 VAL A 5 22.811 37.594 -29.664 1.00 0.00 H new ATOM 0 HG12 VAL A 5 22.149 39.241 -29.802 1.00 0.00 H new ATOM 0 HG13 VAL A 5 23.817 38.997 -29.231 1.00 0.00 H new ATOM 0 HG21 VAL A 5 23.160 36.565 -27.463 1.00 0.00 H new ATOM 0 HG22 VAL A 5 24.181 37.921 -26.927 1.00 0.00 H new ATOM 0 HG23 VAL A 5 22.753 37.451 -25.974 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 26.760 37.751 -14.338 1.00 0.00 O HETATM 72 C1 A2G A 7 26.315 37.224 -15.571 1.00 0.00 C HETATM 73 C2 A2G A 7 27.299 36.189 -16.158 1.00 0.00 C HETATM 74 N2 A2G A 7 26.502 35.301 -16.998 1.00 0.00 N HETATM 75 C3 A2G A 7 28.037 35.306 -15.104 1.00 0.00 C HETATM 76 O3 A2G A 7 29.335 35.031 -15.585 1.00 0.00 O HETATM 77 C4 A2G A 7 28.178 35.970 -13.708 1.00 0.00 C HETATM 78 O4 A2G A 7 29.381 36.797 -13.606 1.00 0.00 O HETATM 79 C5 A2G A 7 26.915 36.759 -13.361 1.00 0.00 C HETATM 80 C6 A2G A 7 26.932 37.400 -11.961 1.00 0.00 C HETATM 81 C7 A2G A 7 26.605 35.384 -18.343 1.00 0.00 C HETATM 82 O7 A2G A 7 27.330 36.161 -18.952 1.00 0.00 O HETATM 83 C8 A2G A 7 25.703 34.383 -19.073 1.00 0.00 C HETATM 0 HO4 A2G A 7 29.159 37.726 -13.826 1.00 0.00 H new HETATM 0 HO3 A2G A 7 29.972 35.659 -15.185 1.00 0.00 H new HETATM 0 HN2 A2G A 7 25.871 34.622 -16.573 1.00 0.00 H new HETATM 0 H8B A2G A 7 25.975 33.368 -18.781 1.00 0.00 H new HETATM 0 H8A A2G A 7 24.662 34.570 -18.808 1.00 0.00 H new HETATM 0 H8 A2G A 7 25.829 34.497 -20.150 1.00 0.00 H new HETATM 0 H5 A2G A 7 26.079 36.059 -13.344 1.00 0.00 H new HETATM 0 H4 A2G A 7 28.294 35.173 -12.973 1.00 0.00 H new HETATM 0 H3 A2G A 7 27.433 34.408 -14.973 1.00 0.00 H new HETATM 0 H2 A2G A 7 28.078 36.741 -16.684 1.00 0.00 H new HETATM 96 O A2G A 10 17.568 38.249 -18.466 1.00 0.00 O HETATM 97 C1 A2G A 10 18.969 38.279 -18.609 1.00 0.00 C HETATM 98 C2 A2G A 10 19.474 39.712 -18.518 1.00 0.00 C HETATM 99 N2 A2G A 10 20.929 39.671 -18.484 1.00 0.00 N HETATM 100 C3 A2G A 10 18.967 40.431 -17.255 1.00 0.00 C HETATM 101 O3 A2G A 10 19.044 41.816 -17.496 1.00 0.00 O HETATM 102 C4 A2G A 10 17.498 40.077 -16.882 1.00 0.00 C HETATM 103 O4 A2G A 10 16.557 41.006 -17.500 1.00 0.00 O HETATM 104 C5 A2G A 10 17.145 38.592 -17.167 1.00 0.00 C HETATM 105 C6 A2G A 10 15.638 38.310 -17.058 1.00 0.00 C HETATM 106 C7 A2G A 10 21.629 40.387 -19.387 1.00 0.00 C HETATM 107 O7 A2G A 10 21.141 41.093 -20.261 1.00 0.00 O HETATM 108 C8 A2G A 10 23.143 40.234 -19.227 1.00 0.00 C HETATM 0 HO4 A2G A 10 16.239 40.633 -18.349 1.00 0.00 H new HETATM 0 HO3 A2G A 10 18.155 42.158 -17.726 1.00 0.00 H new HETATM 0 HN2 A2G A 10 21.413 39.107 -17.785 1.00 0.00 H new HETATM 0 H8B A2G A 10 23.440 40.572 -18.234 1.00 0.00 H new HETATM 0 H8A A2G A 10 23.418 39.186 -19.350 1.00 0.00 H new HETATM 0 H8 A2G A 10 23.651 40.834 -19.982 1.00 0.00 H new HETATM 0 H5 A2G A 10 17.656 37.994 -16.413 1.00 0.00 H new HETATM 0 H4 A2G A 10 17.406 40.195 -15.802 1.00 0.00 H new HETATM 0 H3 A2G A 10 19.589 40.110 -16.419 1.00 0.00 H new HETATM 0 H2 A2G A 10 19.102 40.265 -19.381 1.00 0.00 H new HETATM 121 O A2G A 13 20.543 33.818 -24.242 1.00 0.00 O HETATM 122 C1 A2G A 13 20.295 35.076 -23.645 1.00 0.00 C HETATM 123 C2 A2G A 13 18.791 35.334 -23.539 1.00 0.00 C HETATM 124 N2 A2G A 13 18.591 36.481 -22.657 1.00 0.00 N HETATM 125 C3 A2G A 13 18.009 34.131 -22.954 1.00 0.00 C HETATM 126 O3 A2G A 13 16.667 34.211 -23.389 1.00 0.00 O HETATM 127 C4 A2G A 13 18.589 32.741 -23.343 1.00 0.00 C HETATM 128 O4 A2G A 13 17.988 32.219 -24.569 1.00 0.00 O HETATM 129 C5 A2G A 13 20.131 32.752 -23.415 1.00 0.00 C HETATM 130 C6 A2G A 13 20.721 31.422 -23.918 1.00 0.00 C HETATM 131 C7 A2G A 13 17.881 37.544 -23.103 1.00 0.00 C HETATM 132 O7 A2G A 13 17.376 37.641 -24.216 1.00 0.00 O HETATM 133 C8 A2G A 13 17.749 38.659 -22.062 1.00 0.00 C HETATM 0 HO4 A2G A 13 18.546 32.463 -25.337 1.00 0.00 H new HETATM 0 HO3 A2G A 13 16.481 33.478 -24.012 1.00 0.00 H new HETATM 0 HN2 A2G A 13 18.982 36.481 -21.715 1.00 0.00 H new HETATM 0 H8B A2G A 13 17.243 38.273 -21.177 1.00 0.00 H new HETATM 0 H8A A2G A 13 18.740 39.018 -21.785 1.00 0.00 H new HETATM 0 H8 A2G A 13 17.170 39.482 -22.481 1.00 0.00 H new HETATM 0 H5 A2G A 13 20.509 32.887 -22.402 1.00 0.00 H new HETATM 0 H4 A2G A 13 18.318 32.055 -22.541 1.00 0.00 H new HETATM 0 H3 A2G A 13 18.093 34.201 -21.869 1.00 0.00 H new HETATM 0 H2 A2G A 13 18.414 35.510 -24.546 1.00 0.00 H new