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 111:sc= 0.229 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.246 USER MOD Single : A 10 A2G O3 : rot 111:sc= 0.214 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.239 USER MOD Single : A 13 A2G O3 : rot 114:sc= 0.277 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.291 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 28.438 31.999 -5.693 1.00 0.00 C HETATM 2 O ACE A 0 28.087 33.068 -6.196 1.00 0.00 O HETATM 3 CH3 ACE A 0 27.619 30.726 -5.783 1.00 0.00 C HETATM 0 H1 ACE A 0 28.200 29.954 -6.287 1.00 0.00 H new HETATM 0 H2 ACE A 0 27.360 30.388 -4.780 1.00 0.00 H new HETATM 0 H3 ACE A 0 26.707 30.920 -6.347 1.00 0.00 H new ATOM 7 N SER A 1 29.576 31.847 -5.013 1.00 0.00 N ATOM 8 CA SER A 1 30.509 32.955 -4.815 1.00 0.00 C ATOM 9 C SER A 1 31.400 33.162 -6.039 1.00 0.00 C ATOM 10 O SER A 1 31.390 32.360 -6.976 1.00 0.00 O ATOM 11 CB SER A 1 31.382 32.701 -3.584 1.00 0.00 C ATOM 12 OG SER A 1 32.256 31.612 -3.813 1.00 0.00 O ATOM 0 H SER A 1 29.873 30.967 -4.591 1.00 0.00 H new ATOM 0 HA SER A 1 29.918 33.859 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.959 33.595 -3.349 1.00 0.00 H new ATOM 0 HB3 SER A 1 30.751 32.493 -2.720 1.00 0.00 H new ATOM 17 N THR A 2 32.173 34.245 -6.014 1.00 0.00 N ATOM 18 CA THR A 2 33.085 34.579 -7.105 1.00 0.00 C ATOM 19 C THR A 2 34.501 34.082 -6.806 1.00 0.00 C ATOM 20 O THR A 2 34.713 33.299 -5.876 1.00 0.00 O ATOM 21 CB THR A 2 33.103 36.094 -7.316 1.00 0.00 C ATOM 22 OG1 THR A 2 33.205 36.752 -6.068 1.00 0.00 O ATOM 23 CG2 THR A 2 31.868 36.620 -8.014 1.00 0.00 C ATOM 0 H THR A 2 32.185 34.912 -5.242 1.00 0.00 H new ATOM 0 HA THR A 2 32.733 34.087 -8.011 1.00 0.00 H new ATOM 0 HB THR A 2 33.964 36.296 -7.953 1.00 0.00 H new ATOM 0 HG21 THR A 2 31.948 37.701 -8.130 1.00 0.00 H new ATOM 0 HG22 THR A 2 31.779 36.155 -8.996 1.00 0.00 H new ATOM 0 HG23 THR A 2 30.986 36.384 -7.419 1.00 0.00 H new ATOM 30 N THR A 3 35.464 34.546 -7.600 1.00 0.00 N ATOM 31 CA THR A 3 36.860 34.169 -7.435 1.00 0.00 C ATOM 32 C THR A 3 37.634 35.276 -6.727 1.00 0.00 C ATOM 33 O THR A 3 37.081 36.331 -6.417 1.00 0.00 O ATOM 34 CB THR A 3 37.470 33.924 -8.811 1.00 0.00 C ATOM 35 OG1 THR A 3 37.167 35.015 -9.658 1.00 0.00 O ATOM 36 CG2 THR A 3 36.948 32.675 -9.485 1.00 0.00 C ATOM 0 H THR A 3 35.296 35.191 -8.372 1.00 0.00 H new ATOM 0 HA THR A 3 36.917 33.264 -6.830 1.00 0.00 H new ATOM 0 HB THR A 3 38.542 33.805 -8.652 1.00 0.00 H new ATOM 0 HG21 THR A 3 37.423 32.562 -10.459 1.00 0.00 H new ATOM 0 HG22 THR A 3 37.175 31.806 -8.867 1.00 0.00 H new ATOM 0 HG23 THR A 3 35.869 32.756 -9.615 1.00 0.00 H new ATOM 43 N ALA A 4 38.917 35.034 -6.489 1.00 0.00 N ATOM 44 CA ALA A 4 39.773 36.014 -5.835 1.00 0.00 C ATOM 45 C ALA A 4 41.236 35.816 -6.224 1.00 0.00 C ATOM 46 O ALA A 4 41.839 34.788 -5.908 1.00 0.00 O ATOM 47 CB ALA A 4 39.621 35.926 -4.321 1.00 0.00 C ATOM 0 H ALA A 4 39.388 34.165 -6.740 1.00 0.00 H new ATOM 0 HA ALA A 4 39.461 37.004 -6.168 1.00 0.00 H new ATOM 0 HB1 ALA A 4 40.267 36.665 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 4 38.584 36.122 -4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 4 39.903 34.928 -3.984 1.00 0.00 H new ATOM 53 N VAL A 5 41.798 36.807 -6.917 1.00 0.00 N ATOM 54 CA VAL A 5 43.190 36.748 -7.355 1.00 0.00 C ATOM 55 C VAL A 5 44.122 37.379 -6.322 1.00 0.00 C ATOM 56 O VAL A 5 43.864 38.533 -5.917 1.00 0.00 O ATOM 57 CB VAL A 5 43.384 37.461 -8.713 1.00 0.00 C ATOM 58 CG1 VAL A 5 44.806 37.279 -9.224 1.00 0.00 C ATOM 59 CG2 VAL A 5 42.379 36.945 -9.736 1.00 0.00 C ATOM 60 OXT VAL A 5 45.103 36.714 -5.926 1.00 0.00 O ATOM 0 H VAL A 5 41.309 37.660 -7.187 1.00 0.00 H new ATOM 0 HA VAL A 5 43.441 35.693 -7.468 1.00 0.00 H new ATOM 0 HB VAL A 5 43.211 38.527 -8.564 1.00 0.00 H new ATOM 0 HG11 VAL A 5 44.917 37.790 -10.181 1.00 0.00 H new ATOM 0 HG12 VAL A 5 45.508 37.700 -8.504 1.00 0.00 H new ATOM 0 HG13 VAL A 5 45.013 36.217 -9.354 1.00 0.00 H new ATOM 0 HG21 VAL A 5 42.530 37.458 -10.686 1.00 0.00 H new ATOM 0 HG22 VAL A 5 42.520 35.873 -9.876 1.00 0.00 H new ATOM 0 HG23 VAL A 5 41.367 37.134 -9.379 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 32.500 31.260 -1.537 1.00 0.00 O HETATM 72 C1 A2G A 7 33.186 31.404 -2.762 1.00 0.00 C HETATM 73 C2 A2G A 7 33.998 30.142 -3.106 1.00 0.00 C HETATM 74 N2 A2G A 7 34.259 30.170 -4.538 1.00 0.00 N HETATM 75 C3 A2G A 7 33.284 28.803 -2.774 1.00 0.00 C HETATM 76 O3 A2G A 7 34.276 27.857 -2.458 1.00 0.00 O HETATM 77 C4 A2G A 7 32.286 28.889 -1.583 1.00 0.00 C HETATM 78 O4 A2G A 7 32.921 28.607 -0.296 1.00 0.00 O HETATM 79 C5 A2G A 7 31.546 30.235 -1.576 1.00 0.00 C HETATM 80 C6 A2G A 7 30.576 30.401 -0.396 1.00 0.00 C HETATM 81 C7 A2G A 7 35.511 29.942 -4.989 1.00 0.00 C HETATM 82 O7 A2G A 7 36.486 29.708 -4.284 1.00 0.00 O HETATM 83 C8 A2G A 7 35.616 30.001 -6.514 1.00 0.00 C HETATM 0 HO4 A2G A 7 33.203 29.448 0.121 1.00 0.00 H new HETATM 0 HO3 A2G A 7 34.227 27.638 -1.504 1.00 0.00 H new HETATM 0 HN2 A2G A 7 33.502 30.360 -5.195 1.00 0.00 H new HETATM 0 H8B A2G A 7 34.963 29.246 -6.953 1.00 0.00 H new HETATM 0 H8A A2G A 7 35.314 30.989 -6.862 1.00 0.00 H new HETATM 0 H8 A2G A 7 36.646 29.810 -6.815 1.00 0.00 H new HETATM 0 H5 A2G A 7 30.939 30.277 -2.480 1.00 0.00 H new HETATM 0 H4 A2G A 7 31.544 28.104 -1.732 1.00 0.00 H new HETATM 0 H3 A2G A 7 32.694 28.527 -3.648 1.00 0.00 H new HETATM 0 H2 A2G A 7 34.901 30.168 -2.495 1.00 0.00 H new HETATM 96 O A2G A 10 33.476 39.017 -6.448 1.00 0.00 O HETATM 97 C1 A2G A 10 34.131 37.827 -6.060 1.00 0.00 C HETATM 98 C2 A2G A 10 34.672 37.960 -4.635 1.00 0.00 C HETATM 99 N2 A2G A 10 35.090 36.638 -4.189 1.00 0.00 N HETATM 100 C3 A2G A 10 33.616 38.490 -3.642 1.00 0.00 C HETATM 101 O3 A2G A 10 34.295 39.045 -2.546 1.00 0.00 O HETATM 102 C4 A2G A 10 32.668 39.565 -4.246 1.00 0.00 C HETATM 103 O4 A2G A 10 33.189 40.922 -4.091 1.00 0.00 O HETATM 104 C5 A2G A 10 32.295 39.237 -5.710 1.00 0.00 C HETATM 105 C6 A2G A 10 31.457 40.331 -6.385 1.00 0.00 C HETATM 106 C7 A2G A 10 36.332 36.471 -3.693 1.00 0.00 C HETATM 107 O7 A2G A 10 37.174 37.354 -3.581 1.00 0.00 O HETATM 108 C8 A2G A 10 36.616 35.029 -3.269 1.00 0.00 C HETATM 0 HO4 A2G A 10 33.685 41.176 -4.897 1.00 0.00 H new HETATM 0 HO3 A2G A 10 34.182 40.018 -2.550 1.00 0.00 H new HETATM 0 HN2 A2G A 10 34.449 35.847 -4.251 1.00 0.00 H new HETATM 0 H8B A2G A 10 35.908 34.731 -2.496 1.00 0.00 H new HETATM 0 H8A A2G A 10 36.512 34.369 -4.130 1.00 0.00 H new HETATM 0 H8 A2G A 10 37.631 34.958 -2.878 1.00 0.00 H new HETATM 0 H5 A2G A 10 31.674 38.341 -5.691 1.00 0.00 H new HETATM 0 H4 A2G A 10 31.744 39.533 -3.669 1.00 0.00 H new HETATM 0 H3 A2G A 10 32.984 37.649 -3.358 1.00 0.00 H new HETATM 0 H2 A2G A 10 35.495 38.674 -4.655 1.00 0.00 H new HETATM 121 O A2G A 13 38.614 34.960 -11.456 1.00 0.00 O HETATM 122 C1 A2G A 13 38.301 35.622 -10.252 1.00 0.00 C HETATM 123 C2 A2G A 13 37.943 37.082 -10.532 1.00 0.00 C HETATM 124 N2 A2G A 13 37.356 37.652 -9.325 1.00 0.00 N HETATM 125 C3 A2G A 13 36.924 37.248 -11.684 1.00 0.00 C HETATM 126 O3 A2G A 13 37.130 38.519 -12.252 1.00 0.00 O HETATM 127 C4 A2G A 13 37.044 36.174 -12.816 1.00 0.00 C HETATM 128 O4 A2G A 13 37.895 36.620 -13.921 1.00 0.00 O HETATM 129 C5 A2G A 13 37.485 34.796 -12.277 1.00 0.00 C HETATM 130 C6 A2G A 13 37.792 33.762 -13.376 1.00 0.00 C HETATM 131 C7 A2G A 13 37.789 38.855 -8.886 1.00 0.00 C HETATM 132 O7 A2G A 13 38.659 39.531 -9.421 1.00 0.00 O HETATM 133 C8 A2G A 13 37.071 39.324 -7.617 1.00 0.00 C HETATM 0 HO4 A2G A 13 38.811 36.303 -13.777 1.00 0.00 H new HETATM 0 HO3 A2G A 13 37.456 38.418 -13.171 1.00 0.00 H new HETATM 0 HN2 A2G A 13 36.628 37.149 -8.818 1.00 0.00 H new HETATM 0 H8B A2G A 13 36.002 39.409 -7.814 1.00 0.00 H new HETATM 0 H8A A2G A 13 37.236 38.602 -6.818 1.00 0.00 H new HETATM 0 H8 A2G A 13 37.463 40.295 -7.315 1.00 0.00 H new HETATM 0 H5 A2G A 13 36.641 34.398 -11.713 1.00 0.00 H new HETATM 0 H4 A2G A 13 36.039 36.049 -13.220 1.00 0.00 H new HETATM 0 H3 A2G A 13 35.930 37.125 -11.253 1.00 0.00 H new HETATM 0 H2 A2G A 13 38.862 37.589 -10.828 1.00 0.00 H new