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 93:sc= 0.338 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.227 USER MOD Single : A 10 A2G O3 : rot 109:sc= 0.319 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.311 USER MOD Single : A 13 A2G O3 : rot 106:sc= 0.305 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.233 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.360 -32.489 -24.740 1.00 0.00 C HETATM 2 O ACE A 0 -19.384 -32.934 -23.591 1.00 0.00 O HETATM 3 CH3 ACE A 0 -19.598 -31.027 -25.069 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.719 -30.618 -25.567 1.00 0.00 H new HETATM 0 H2 ACE A 0 -20.462 -30.938 -25.727 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.784 -30.473 -24.149 1.00 0.00 H new ATOM 7 N SER A 1 -19.125 -33.245 -25.816 1.00 0.00 N ATOM 8 CA SER A 1 -18.875 -34.684 -25.707 1.00 0.00 C ATOM 9 C SER A 1 -18.128 -35.212 -26.929 1.00 0.00 C ATOM 10 O SER A 1 -18.348 -34.751 -28.052 1.00 0.00 O ATOM 11 CB SER A 1 -20.204 -35.417 -25.607 1.00 0.00 C ATOM 12 OG SER A 1 -20.947 -35.134 -26.767 1.00 0.00 O ATOM 0 H SER A 1 -19.103 -32.885 -26.770 1.00 0.00 H new ATOM 0 HA SER A 1 -18.266 -34.854 -24.819 1.00 0.00 H new ATOM 0 HB2 SER A 1 -20.040 -36.490 -25.512 1.00 0.00 H new ATOM 0 HB3 SER A 1 -20.749 -35.098 -24.719 1.00 0.00 H new ATOM 17 N THR A 2 -17.257 -36.190 -26.705 1.00 0.00 N ATOM 18 CA THR A 2 -16.492 -36.800 -27.789 1.00 0.00 C ATOM 19 C THR A 2 -17.124 -38.116 -28.244 1.00 0.00 C ATOM 20 O THR A 2 -18.240 -38.459 -27.846 1.00 0.00 O ATOM 21 CB THR A 2 -15.051 -37.048 -27.352 1.00 0.00 C ATOM 22 OG1 THR A 2 -15.027 -37.700 -26.098 1.00 0.00 O ATOM 23 CG2 THR A 2 -14.231 -35.783 -27.230 1.00 0.00 C ATOM 0 H THR A 2 -17.062 -36.578 -25.782 1.00 0.00 H new ATOM 0 HA THR A 2 -16.500 -36.105 -28.629 1.00 0.00 H new ATOM 0 HB THR A 2 -14.609 -37.665 -28.134 1.00 0.00 H new ATOM 0 HG21 THR A 2 -13.218 -36.035 -26.916 1.00 0.00 H new ATOM 0 HG22 THR A 2 -14.196 -35.277 -28.195 1.00 0.00 H new ATOM 0 HG23 THR A 2 -14.687 -35.124 -26.491 1.00 0.00 H new ATOM 30 N THR A 3 -16.388 -38.849 -29.077 1.00 0.00 N ATOM 31 CA THR A 3 -16.827 -40.133 -29.598 1.00 0.00 C ATOM 32 C THR A 3 -16.084 -41.263 -28.901 1.00 0.00 C ATOM 33 O THR A 3 -15.025 -41.044 -28.309 1.00 0.00 O ATOM 34 CB THR A 3 -16.566 -40.179 -31.098 1.00 0.00 C ATOM 35 OG1 THR A 3 -15.258 -39.710 -31.365 1.00 0.00 O ATOM 36 CG2 THR A 3 -17.519 -39.307 -31.879 1.00 0.00 C ATOM 0 H THR A 3 -15.467 -38.564 -29.409 1.00 0.00 H new ATOM 0 HA THR A 3 -17.894 -40.256 -29.411 1.00 0.00 H new ATOM 0 HB THR A 3 -16.700 -41.216 -31.406 1.00 0.00 H new ATOM 0 HG21 THR A 3 -17.288 -39.377 -32.942 1.00 0.00 H new ATOM 0 HG22 THR A 3 -18.542 -39.641 -31.707 1.00 0.00 H new ATOM 0 HG23 THR A 3 -17.416 -38.272 -31.553 1.00 0.00 H new ATOM 43 N ALA A 4 -16.632 -42.468 -28.973 1.00 0.00 N ATOM 44 CA ALA A 4 -16.007 -43.613 -28.349 1.00 0.00 C ATOM 45 C ALA A 4 -14.944 -44.225 -29.264 1.00 0.00 C ATOM 46 O ALA A 4 -14.216 -43.503 -29.949 1.00 0.00 O ATOM 47 CB ALA A 4 -17.073 -44.634 -27.959 1.00 0.00 C ATOM 0 H ALA A 4 -17.506 -42.672 -29.457 1.00 0.00 H new ATOM 0 HA ALA A 4 -15.496 -43.289 -27.442 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -16.598 -45.495 -27.489 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -17.773 -44.179 -27.259 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -17.610 -44.958 -28.850 1.00 0.00 H new ATOM 53 N VAL A 5 -14.854 -45.549 -29.265 1.00 0.00 N ATOM 54 CA VAL A 5 -13.879 -46.255 -30.090 1.00 0.00 C ATOM 55 C VAL A 5 -14.470 -46.620 -31.451 1.00 0.00 C ATOM 56 O VAL A 5 -13.941 -46.133 -32.472 1.00 0.00 O ATOM 57 CB VAL A 5 -13.378 -47.537 -29.389 1.00 0.00 C ATOM 58 CG1 VAL A 5 -12.320 -48.236 -30.227 1.00 0.00 C ATOM 59 CG2 VAL A 5 -12.833 -47.206 -28.005 1.00 0.00 C ATOM 60 OXT VAL A 5 -15.459 -47.385 -31.486 1.00 0.00 O ATOM 0 H VAL A 5 -15.447 -46.159 -28.702 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.036 -45.580 -30.238 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.222 -48.217 -29.277 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.983 -49.136 -29.712 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.743 -48.508 -31.194 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -11.474 -47.566 -30.377 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.484 -48.119 -27.523 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.003 -46.505 -28.099 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.621 -46.756 -27.401 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -23.091 -35.246 -25.949 1.00 0.00 O HETATM 72 C1 A2G A 7 -22.181 -35.803 -26.866 1.00 0.00 C HETATM 73 C2 A2G A 7 -22.638 -35.613 -28.321 1.00 0.00 C HETATM 74 N2 A2G A 7 -21.436 -35.764 -29.142 1.00 0.00 N HETATM 75 C3 A2G A 7 -23.256 -34.211 -28.614 1.00 0.00 C HETATM 76 O3 A2G A 7 -24.234 -34.312 -29.633 1.00 0.00 O HETATM 77 C4 A2G A 7 -23.950 -33.565 -27.386 1.00 0.00 C HETATM 78 O4 A2G A 7 -25.357 -33.951 -27.296 1.00 0.00 O HETATM 79 C5 A2G A 7 -23.198 -33.855 -26.083 1.00 0.00 C HETATM 80 C6 A2G A 7 -23.911 -33.291 -24.851 1.00 0.00 C HETATM 81 C7 A2G A 7 -21.218 -36.920 -29.805 1.00 0.00 C HETATM 82 O7 A2G A 7 -21.959 -37.896 -29.792 1.00 0.00 O HETATM 83 C8 A2G A 7 -19.910 -36.910 -30.605 1.00 0.00 C HETATM 0 HO4 A2G A 7 -25.446 -34.728 -26.706 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -25.118 -34.434 -29.227 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -20.765 -34.999 -29.213 1.00 0.00 H new HETATM 0 H8B A2G A 7 -19.939 -36.106 -31.340 1.00 0.00 H new HETATM 0 H8A A2G A 7 -19.071 -36.752 -29.928 1.00 0.00 H new HETATM 0 H8 A2G A 7 -19.789 -37.865 -31.116 1.00 0.00 H new HETATM 0 H5 A2G A 7 -22.222 -33.373 -26.138 1.00 0.00 H new HETATM 0 H4 A2G A 7 -23.920 -32.486 -27.536 1.00 0.00 H new HETATM 0 H3 A2G A 7 -22.415 -33.583 -28.908 1.00 0.00 H new HETATM 0 H2 A2G A 7 -23.421 -36.341 -28.535 1.00 0.00 H new HETATM 96 O A2G A 10 -12.822 -38.167 -25.574 1.00 0.00 O HETATM 97 C1 A2G A 10 -14.047 -38.721 -26.005 1.00 0.00 C HETATM 98 C2 A2G A 10 -14.548 -39.752 -24.996 1.00 0.00 C HETATM 99 N2 A2G A 10 -15.922 -40.091 -25.341 1.00 0.00 N HETATM 100 C3 A2G A 10 -14.536 -39.222 -23.545 1.00 0.00 C HETATM 101 O3 A2G A 10 -14.482 -40.334 -22.686 1.00 0.00 O HETATM 102 C4 A2G A 10 -13.332 -38.296 -23.220 1.00 0.00 C HETATM 103 O4 A2G A 10 -12.198 -39.060 -22.719 1.00 0.00 O HETATM 104 C5 A2G A 10 -12.966 -37.376 -24.415 1.00 0.00 C HETATM 105 C6 A2G A 10 -11.676 -36.556 -24.204 1.00 0.00 C HETATM 106 C7 A2G A 10 -16.263 -41.389 -25.493 1.00 0.00 C HETATM 107 O7 A2G A 10 -15.503 -42.341 -25.369 1.00 0.00 O HETATM 108 C8 A2G A 10 -17.739 -41.577 -25.844 1.00 0.00 C HETATM 0 HO4 A2G A 10 -11.598 -39.281 -23.462 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -13.596 -40.384 -22.270 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -16.619 -39.357 -25.466 1.00 0.00 H new HETATM 0 H8B A2G A 10 -18.358 -41.162 -25.049 1.00 0.00 H new HETATM 0 H8A A2G A 10 -17.959 -41.064 -26.780 1.00 0.00 H new HETATM 0 H8 A2G A 10 -17.954 -42.640 -25.954 1.00 0.00 H new HETATM 0 H5 A2G A 10 -13.779 -36.656 -24.513 1.00 0.00 H new HETATM 0 H4 A2G A 10 -13.635 -37.627 -22.415 1.00 0.00 H new HETATM 0 H3 A2G A 10 -15.436 -38.621 -23.412 1.00 0.00 H new HETATM 0 H2 A2G A 10 -13.882 -40.614 -25.042 1.00 0.00 H new HETATM 121 O A2G A 13 -14.653 -40.446 -33.478 1.00 0.00 O HETATM 122 C1 A2G A 13 -14.437 -40.612 -32.093 1.00 0.00 C HETATM 123 C2 A2G A 13 -12.992 -40.257 -31.756 1.00 0.00 C HETATM 124 N2 A2G A 13 -12.833 -40.246 -30.310 1.00 0.00 N HETATM 125 C3 A2G A 13 -12.588 -38.869 -32.294 1.00 0.00 C HETATM 126 O3 A2G A 13 -11.192 -38.845 -32.422 1.00 0.00 O HETATM 127 C4 A2G A 13 -13.229 -38.499 -33.668 1.00 0.00 C HETATM 128 O4 A2G A 13 -12.353 -38.826 -34.792 1.00 0.00 O HETATM 129 C5 A2G A 13 -14.647 -39.090 -33.851 1.00 0.00 C HETATM 130 C6 A2G A 13 -15.165 -38.941 -35.286 1.00 0.00 C HETATM 131 C7 A2G A 13 -11.781 -40.889 -29.761 1.00 0.00 C HETATM 132 O7 A2G A 13 -10.925 -41.505 -30.385 1.00 0.00 O HETATM 133 C8 A2G A 13 -11.738 -40.778 -28.236 1.00 0.00 C HETATM 0 HO4 A2G A 13 -12.583 -39.714 -35.138 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -10.949 -38.908 -33.369 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -13.507 -39.759 -29.719 1.00 0.00 H new HETATM 0 H8B A2G A 13 -11.669 -39.729 -27.949 1.00 0.00 H new HETATM 0 H8A A2G A 13 -12.645 -41.210 -27.814 1.00 0.00 H new HETATM 0 H8 A2G A 13 -10.869 -41.316 -27.856 1.00 0.00 H new HETATM 0 H5 A2G A 13 -15.318 -38.523 -33.205 1.00 0.00 H new HETATM 0 H4 A2G A 13 -13.349 -37.416 -33.659 1.00 0.00 H new HETATM 0 H3 A2G A 13 -12.957 -38.131 -31.582 1.00 0.00 H new HETATM 0 H2 A2G A 13 -12.354 -41.005 -32.226 1.00 0.00 H new