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 106:sc= 0.247 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.267 USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.364 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.273 USER MOD Single : A 13 A2G O3 : rot 114:sc= 0.336 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.285 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 0.098 -9.787 -22.890 1.00 0.00 C HETATM 2 O ACE A 0 0.892 -9.176 -23.607 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.005 -11.300 -22.846 1.00 0.00 C HETATM 0 H1 ACE A 0 0.211 -11.648 -21.834 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.997 -11.612 -23.140 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.735 -11.729 -23.532 1.00 0.00 H new ATOM 7 N SER A 1 -0.764 -9.183 -22.071 1.00 0.00 N ATOM 8 CA SER A 1 -0.836 -7.730 -21.963 1.00 0.00 C ATOM 9 C SER A 1 -1.462 -7.311 -20.633 1.00 0.00 C ATOM 10 O SER A 1 -2.251 -8.053 -20.046 1.00 0.00 O ATOM 11 CB SER A 1 -1.677 -7.171 -23.107 1.00 0.00 C ATOM 12 OG SER A 1 -3.038 -7.489 -22.893 1.00 0.00 O ATOM 0 H SER A 1 -1.423 -9.681 -21.472 1.00 0.00 H new ATOM 0 HA SER A 1 0.178 -7.334 -22.015 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.551 -6.090 -23.170 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.341 -7.587 -24.057 1.00 0.00 H new ATOM 17 N THR A 2 -1.110 -6.113 -20.171 1.00 0.00 N ATOM 18 CA THR A 2 -1.645 -5.587 -18.918 1.00 0.00 C ATOM 19 C THR A 2 -2.841 -4.664 -19.182 1.00 0.00 C ATOM 20 O THR A 2 -3.405 -4.665 -20.279 1.00 0.00 O ATOM 21 CB THR A 2 -0.547 -4.847 -18.144 1.00 0.00 C ATOM 22 OG1 THR A 2 0.205 -4.024 -19.014 1.00 0.00 O ATOM 23 CG2 THR A 2 0.425 -5.777 -17.447 1.00 0.00 C ATOM 0 H THR A 2 -0.457 -5.489 -20.645 1.00 0.00 H new ATOM 0 HA THR A 2 -1.994 -6.423 -18.312 1.00 0.00 H new ATOM 0 HB THR A 2 -1.070 -4.259 -17.390 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.176 -5.189 -16.919 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.115 -6.401 -16.735 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.915 -6.411 -18.186 1.00 0.00 H new ATOM 30 N THR A 3 -3.231 -3.890 -18.169 1.00 0.00 N ATOM 31 CA THR A 3 -4.358 -2.974 -18.273 1.00 0.00 C ATOM 32 C THR A 3 -3.877 -1.542 -18.478 1.00 0.00 C ATOM 33 O THR A 3 -2.678 -1.267 -18.415 1.00 0.00 O ATOM 34 CB THR A 3 -5.182 -3.067 -16.991 1.00 0.00 C ATOM 35 OG1 THR A 3 -4.319 -3.033 -15.870 1.00 0.00 O ATOM 36 CG2 THR A 3 -5.979 -4.343 -16.888 1.00 0.00 C ATOM 0 H THR A 3 -2.774 -3.883 -17.257 1.00 0.00 H new ATOM 0 HA THR A 3 -4.967 -3.250 -19.134 1.00 0.00 H new ATOM 0 HB THR A 3 -5.871 -2.223 -17.014 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.542 -4.346 -15.955 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.670 -4.409 -17.728 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.302 -5.197 -16.906 1.00 0.00 H new ATOM 43 N ALA A 4 -4.815 -0.630 -18.711 1.00 0.00 N ATOM 44 CA ALA A 4 -4.475 0.771 -18.910 1.00 0.00 C ATOM 45 C ALA A 4 -5.636 1.687 -18.536 1.00 0.00 C ATOM 46 O ALA A 4 -6.690 1.663 -19.175 1.00 0.00 O ATOM 47 CB ALA A 4 -4.068 1.018 -20.356 1.00 0.00 C ATOM 0 H ALA A 4 -5.812 -0.836 -18.766 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.635 1.002 -18.254 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.817 2.070 -20.489 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.201 0.404 -20.600 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.895 0.756 -21.016 1.00 0.00 H new ATOM 53 N VAL A 5 -5.434 2.493 -17.493 1.00 0.00 N ATOM 54 CA VAL A 5 -6.458 3.425 -17.026 1.00 0.00 C ATOM 55 C VAL A 5 -5.837 4.685 -16.427 1.00 0.00 C ATOM 56 O VAL A 5 -6.284 5.792 -16.792 1.00 0.00 O ATOM 57 CB VAL A 5 -7.389 2.774 -15.977 1.00 0.00 C ATOM 58 CG1 VAL A 5 -8.526 2.027 -16.655 1.00 0.00 C ATOM 59 CG2 VAL A 5 -6.606 1.841 -15.058 1.00 0.00 C ATOM 60 OXT VAL A 5 -4.909 4.556 -15.598 1.00 0.00 O ATOM 0 H VAL A 5 -4.568 2.518 -16.955 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.047 3.697 -17.902 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.818 3.570 -15.368 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.168 1.577 -15.898 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.109 2.722 -17.259 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.117 1.245 -17.295 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.283 1.396 -14.329 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.141 1.053 -15.650 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.834 2.407 -14.537 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -3.353 -8.281 -25.050 1.00 0.00 O HETATM 72 C1 A2G A 7 -3.844 -7.407 -24.052 1.00 0.00 C HETATM 73 C2 A2G A 7 -5.276 -7.775 -23.625 1.00 0.00 C HETATM 74 N2 A2G A 7 -5.516 -7.174 -22.320 1.00 0.00 N HETATM 75 C3 A2G A 7 -5.530 -9.298 -23.500 1.00 0.00 C HETATM 76 O3 A2G A 7 -6.897 -9.531 -23.739 1.00 0.00 O HETATM 77 C4 A2G A 7 -4.698 -10.161 -24.477 1.00 0.00 C HETATM 78 O4 A2G A 7 -5.375 -10.312 -25.762 1.00 0.00 O HETATM 79 C5 A2G A 7 -3.265 -9.613 -24.617 1.00 0.00 C HETATM 80 C6 A2G A 7 -2.397 -10.407 -25.608 1.00 0.00 C HETATM 81 C7 A2G A 7 -6.653 -6.476 -22.110 1.00 0.00 C HETATM 82 O7 A2G A 7 -7.532 -6.290 -22.942 1.00 0.00 O HETATM 83 C8 A2G A 7 -6.757 -5.916 -20.689 1.00 0.00 C HETATM 0 HO4 A2G A 7 -5.058 -9.622 -26.382 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -7.011 -9.926 -24.629 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -4.831 -7.279 -21.571 1.00 0.00 H new HETATM 0 H8B A2G A 7 -6.735 -6.737 -19.972 1.00 0.00 H new HETATM 0 H8A A2G A 7 -5.918 -5.246 -20.499 1.00 0.00 H new HETATM 0 H8 A2G A 7 -7.692 -5.366 -20.582 1.00 0.00 H new HETATM 0 H5 A2G A 7 -2.781 -9.700 -23.644 1.00 0.00 H new HETATM 0 H4 A2G A 7 -4.610 -11.163 -24.058 1.00 0.00 H new HETATM 0 H3 A2G A 7 -5.223 -9.593 -22.496 1.00 0.00 H new HETATM 0 H2 A2G A 7 -5.945 -7.406 -24.402 1.00 0.00 H new HETATM 96 O A2G A 10 1.441 -2.479 -17.815 1.00 0.00 O HETATM 97 C1 A2G A 10 0.284 -2.671 -18.591 1.00 0.00 C HETATM 98 C2 A2G A 10 0.351 -1.804 -19.841 1.00 0.00 C HETATM 99 N2 A2G A 10 -0.780 -2.158 -20.688 1.00 0.00 N HETATM 100 C3 A2G A 10 1.660 -2.011 -20.628 1.00 0.00 C HETATM 101 O3 A2G A 10 1.853 -0.880 -21.441 1.00 0.00 O HETATM 102 C4 A2G A 10 2.909 -2.182 -19.721 1.00 0.00 C HETATM 103 O4 A2G A 10 3.538 -0.889 -19.462 1.00 0.00 O HETATM 104 C5 A2G A 10 2.599 -2.996 -18.426 1.00 0.00 C HETATM 105 C6 A2G A 10 3.735 -2.969 -17.392 1.00 0.00 C HETATM 106 C7 A2G A 10 -1.617 -1.186 -21.107 1.00 0.00 C HETATM 107 O7 A2G A 10 -1.511 0.003 -20.833 1.00 0.00 O HETATM 108 C8 A2G A 10 -2.759 -1.715 -21.978 1.00 0.00 C HETATM 0 HO4 A2G A 10 3.197 -0.522 -18.620 1.00 0.00 H new HETATM 0 HO3 A2G A 10 2.457 -0.253 -20.991 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -0.937 -3.128 -20.961 1.00 0.00 H new HETATM 0 H8B A2G A 10 -2.347 -2.201 -22.862 1.00 0.00 H new HETATM 0 H8A A2G A 10 -3.347 -2.435 -21.409 1.00 0.00 H new HETATM 0 H8 A2G A 10 -3.398 -0.886 -22.284 1.00 0.00 H new HETATM 0 H5 A2G A 10 2.467 -4.031 -18.743 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.639 -2.786 -20.260 1.00 0.00 H new HETATM 0 H3 A2G A 10 1.557 -2.932 -21.202 1.00 0.00 H new HETATM 0 H2 A2G A 10 0.319 -0.757 -19.541 1.00 0.00 H new HETATM 121 O A2G A 13 -5.652 -2.863 -13.982 1.00 0.00 O HETATM 122 C1 A2G A 13 -4.750 -2.179 -14.826 1.00 0.00 C HETATM 123 C2 A2G A 13 -3.506 -1.760 -14.048 1.00 0.00 C HETATM 124 N2 A2G A 13 -2.495 -1.359 -15.016 1.00 0.00 N HETATM 125 C3 A2G A 13 -2.907 -2.894 -13.182 1.00 0.00 C HETATM 126 O3 A2G A 13 -2.252 -2.292 -12.091 1.00 0.00 O HETATM 127 C4 A2G A 13 -3.957 -3.902 -12.622 1.00 0.00 C HETATM 128 O4 A2G A 13 -4.397 -3.547 -11.275 1.00 0.00 O HETATM 129 C5 A2G A 13 -5.152 -4.114 -13.574 1.00 0.00 C HETATM 130 C6 A2G A 13 -6.280 -4.941 -12.935 1.00 0.00 C HETATM 131 C7 A2G A 13 -2.213 -0.049 -15.178 1.00 0.00 C HETATM 132 O7 A2G A 13 -2.745 0.872 -14.569 1.00 0.00 O HETATM 133 C8 A2G A 13 -1.126 0.202 -16.228 1.00 0.00 C HETATM 0 HO4 A2G A 13 -5.217 -3.013 -11.329 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -2.714 -2.531 -11.260 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -2.004 -2.063 -15.567 1.00 0.00 H new HETATM 0 H8B A2G A 13 -0.207 -0.300 -15.927 1.00 0.00 H new HETATM 0 H8A A2G A 13 -1.454 -0.188 -17.192 1.00 0.00 H new HETATM 0 H8 A2G A 13 -0.943 1.273 -16.313 1.00 0.00 H new HETATM 0 H5 A2G A 13 -4.789 -4.679 -14.433 1.00 0.00 H new HETATM 0 H4 A2G A 13 -3.443 -4.861 -12.553 1.00 0.00 H new HETATM 0 H3 A2G A 13 -2.241 -3.469 -13.825 1.00 0.00 H new HETATM 0 H2 A2G A 13 -3.798 -0.956 -13.372 1.00 0.00 H new