USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 hydrogens (46 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 NoAdj-H: A 1 ACB HD2 : A 1 ACB OD2 : A 1 ACB CG :(short bond) USER MOD NoAdj-H: A 1 ACB H2 : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 1 ACB H : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H24 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H23 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 4 FGA H2 : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 4 FGA H : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.521 2.393 -1.592 1.00 0.00 C HETATM 2 O ACB A 1 4.157 1.484 -1.009 1.00 0.00 O HETATM 3 OXT ACB A 1 2.283 2.322 -1.764 1.00 0.00 O HETATM 4 CA ACB A 1 4.268 3.644 -2.117 1.00 0.00 C HETATM 5 N ACB A 1 5.372 3.860 -1.139 1.00 0.00 N HETATM 6 CB ACB A 1 3.356 4.909 -2.326 1.00 0.00 C HETATM 7 CG ACB A 1 2.693 5.443 -1.021 1.00 0.00 C HETATM 8 C4 ACB A 1 4.119 6.097 -2.969 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.385 5.771 -0.049 1.00 0.00 O HETATM 0 HXT ACB A 1 1.881 1.804 -1.036 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.578 4.542 -2.996 1.00 0.00 H new HETATM 0 HA ACB A 1 4.644 3.479 -3.127 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.950 6.387 -2.325 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.503 5.798 -3.944 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.441 6.942 -3.090 1.00 0.00 H new ATOM 16 N VAL A 2 1.355 5.609 -1.037 1.00 0.00 N ATOM 17 CA VAL A 2 0.561 6.147 0.103 1.00 0.00 C ATOM 18 C VAL A 2 0.107 4.997 1.028 1.00 0.00 C ATOM 19 O VAL A 2 -0.981 5.089 1.610 1.00 0.00 O ATOM 20 CB VAL A 2 -0.537 7.191 -0.327 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.090 8.503 -0.849 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.603 6.705 -1.341 1.00 0.00 C ATOM 0 HA VAL A 2 1.206 6.771 0.721 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.075 7.356 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.701 9.196 -1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.700 8.952 -0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.715 8.288 -1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.299 7.516 -1.554 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.113 6.396 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.148 5.861 -0.919 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -3.834 -4.357 -1.168 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.297 -3.074 -1.641 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.932 -1.915 -0.840 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.171 -2.324 0.647 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.471 -3.078 0.979 1.00 0.00 C HETATM 37 C5 1ZN A 3 -6.717 -2.507 0.692 1.00 0.00 C HETATM 38 C6 1ZN A 3 -7.892 -3.188 1.003 1.00 0.00 C HETATM 39 C7 1ZN A 3 -7.830 -4.444 1.602 1.00 0.00 C HETATM 40 C8 1ZN A 3 -6.597 -5.021 1.891 1.00 0.00 C HETATM 41 C9 1ZN A 3 -5.421 -4.340 1.585 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.462 -1.506 -1.199 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.296 -1.090 -2.679 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.951 -0.335 -0.352 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.203 -0.342 0.779 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.739 -1.683 1.367 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.877 0.858 1.318 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.335 1.430 1.462 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.635 2.799 2.095 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.919 3.931 1.167 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.711 2.769 3.247 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.342 1.944 4.504 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.170 4.206 3.637 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.404 5.170 3.545 1.00 0.00 O HETATM 0 H9 1ZN A 3 -8.750 -4.976 1.845 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -8.859 -2.738 0.778 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -6.768 -1.524 0.223 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -3.333 -2.945 0.964 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.144 -1.418 1.253 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -4.529 -1.024 -1.034 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.745 -4.357 -1.124 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.434 2.348 4.951 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.175 0.905 4.221 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.157 1.997 5.226 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.546 2.225 2.805 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.340 3.015 2.531 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.190 0.864 1.092 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.717 1.446 1.689 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -4.237 -4.545 -0.173 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.608 -2.292 1.615 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.125 -2.208 0.635 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.153 -1.502 2.268 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.232 0.654 -0.714 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.575 -1.923 -3.325 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -2.939 -0.235 -2.891 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -1.257 -0.818 -2.866 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.882 -2.406 -0.994 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -4.457 -4.791 1.818 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -6.552 -6.005 2.357 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.170 -5.139 -1.849 1.00 0.00 H new HETATM 82 N FGA A 4 3.405 4.295 4.166 1.00 0.00 N HETATM 83 CA FGA A 4 4.013 5.569 4.643 1.00 0.00 C HETATM 84 C FGA A 4 4.482 5.378 6.101 1.00 0.00 C HETATM 85 O FGA A 4 5.654 4.999 6.337 1.00 0.00 O HETATM 86 CB FGA A 4 5.176 5.971 3.690 1.00 0.00 C HETATM 87 CG FGA A 4 6.169 4.829 3.349 1.00 0.00 C HETATM 88 CD FGA A 4 6.650 4.745 1.869 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.626 5.782 1.196 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.046 4.938 3.987 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.700 3.880 3.610 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.750 6.351 2.761 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.731 6.791 4.145 1.00 0.00 H new HETATM 0 HA FGA A 4 3.287 6.382 4.629 1.00 0.00 H new HETATM 96 N MDH A 5 7.092 3.566 1.315 1.00 0.00 N HETATM 97 CM MDH A 5 7.085 2.304 2.107 1.00 0.00 C HETATM 98 CA MDH A 5 7.571 3.462 -0.068 1.00 0.00 C HETATM 99 C MDH A 5 6.551 3.209 -1.195 1.00 0.00 C HETATM 100 O MDH A 5 6.839 2.426 -2.107 1.00 0.00 O HETATM 101 CB MDH A 5 8.860 3.672 -0.411 1.00 0.00 C HETATM 102 CG MDH A 5 10.020 4.018 0.498 1.00 0.00 C HETATM 0 HM3 MDH A 5 6.440 1.573 1.620 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.099 1.908 2.170 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.712 2.506 3.111 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.813 4.957 1.011 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.155 3.225 1.234 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.929 4.121 -0.095 1.00 0.00 H new HETATM 0 HB MDH A 5 9.094 3.581 -1.472 1.00 0.00 H new TER 110 MDH A 5