USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, 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 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.443 2.202 -1.437 1.00 0.00 C HETATM 2 O ACB A 1 3.403 1.962 -0.207 1.00 0.00 O HETATM 3 OXT ACB A 1 2.833 1.489 -2.266 1.00 0.00 O HETATM 4 CA ACB A 1 4.267 3.405 -1.961 1.00 0.00 C HETATM 5 N ACB A 1 5.376 3.556 -0.978 1.00 0.00 N HETATM 6 CB ACB A 1 3.434 4.722 -2.177 1.00 0.00 C HETATM 7 CG ACB A 1 2.800 5.303 -0.877 1.00 0.00 C HETATM 8 C4 ACB A 1 4.271 5.857 -2.824 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.481 5.471 0.142 1.00 0.00 O HETATM 0 HXT ACB A 1 2.985 1.836 -3.170 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.636 4.400 -2.845 1.00 0.00 H new HETATM 0 HA ACB A 1 4.638 3.215 -2.968 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.117 6.098 -2.180 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.638 5.530 -3.797 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.648 6.742 -2.950 1.00 0.00 H new ATOM 16 N VAL A 2 1.511 5.688 -0.954 1.00 0.00 N ATOM 17 CA VAL A 2 0.740 6.257 0.188 1.00 0.00 C ATOM 18 C VAL A 2 0.110 5.123 1.024 1.00 0.00 C ATOM 19 O VAL A 2 -1.049 5.248 1.437 1.00 0.00 O ATOM 20 CB VAL A 2 -0.201 7.454 -0.217 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.488 6.961 -0.917 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.589 8.447 0.906 1.00 0.00 C ATOM 0 HA VAL A 2 1.429 6.760 0.867 1.00 0.00 H new ATOM 0 HB VAL A 2 0.429 8.021 -0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.110 7.817 -1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.223 6.413 -1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.040 6.305 -0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.238 9.222 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.115 7.913 1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.312 8.905 1.314 1.00 0.00 H new HETATM 32 C1 1ZN A 3 1.961 -3.579 0.230 1.00 0.00 C HETATM 33 O1 1ZN A 3 0.812 -2.722 0.058 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.479 -3.381 -0.074 1.00 0.00 C HETATM 35 C3 1ZN A 3 -0.180 -4.911 -0.112 1.00 0.00 C HETATM 36 C4 1ZN A 3 0.042 -5.562 -1.490 1.00 0.00 C HETATM 37 C5 1ZN A 3 -0.849 -5.318 -2.542 1.00 0.00 C HETATM 38 C6 1ZN A 3 -0.646 -5.912 -3.786 1.00 0.00 C HETATM 39 C7 1ZN A 3 0.445 -6.753 -3.987 1.00 0.00 C HETATM 40 C8 1ZN A 3 1.336 -7.002 -2.947 1.00 0.00 C HETATM 41 C9 1ZN A 3 1.135 -6.412 -1.701 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.403 -2.902 1.097 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.231 -3.743 2.383 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.149 -1.441 1.486 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.265 -0.315 0.742 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.728 -0.418 -0.717 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.997 0.866 1.353 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.165 1.544 1.428 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.394 2.896 2.124 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.857 4.030 1.275 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.266 2.818 3.435 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.557 2.260 4.693 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.959 4.179 3.741 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.347 5.247 3.645 1.00 0.00 O HETATM 0 H9 1ZN A 3 0.602 -7.217 -4.961 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -1.342 -5.718 -4.602 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.705 -4.661 -2.387 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.708 -5.094 0.493 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -1.008 -5.427 0.373 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.026 -3.132 -0.984 1.00 0.00 H new HETATM 0 H3 1ZN A 3 1.838 -4.175 1.135 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.299 2.889 4.938 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.216 1.243 4.497 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.254 2.254 5.531 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.021 2.068 3.198 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.633 3.137 2.398 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.030 1.088 0.947 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.843 1.334 1.856 1.00 0.00 H new HETATM 0 H2 1ZN A 3 2.053 -4.241 -0.631 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.029 -1.039 -1.278 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.721 -0.866 -0.753 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.764 0.578 -1.159 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.827 -1.285 2.516 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -1.476 -4.784 2.172 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -0.199 -3.675 2.727 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -1.897 -3.363 3.158 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.412 -3.022 0.703 1.00 0.00 H new HETATM 0 H11 1ZN A 3 1.831 -6.613 -0.887 1.00 0.00 H new HETATM 0 H10 1ZN A 3 2.191 -7.659 -3.107 1.00 0.00 H new HETATM 0 H1 1ZN A 3 2.860 -2.969 0.316 1.00 0.00 H new HETATM 82 N FGA A 4 3.231 4.094 4.178 1.00 0.00 N HETATM 83 CA FGA A 4 4.077 5.280 4.491 1.00 0.00 C HETATM 84 C FGA A 4 4.977 4.941 5.697 1.00 0.00 C HETATM 85 O FGA A 4 5.313 5.843 6.500 1.00 0.00 O HETATM 86 CB FGA A 4 4.896 5.673 3.227 1.00 0.00 C HETATM 87 CG FGA A 4 6.350 5.131 3.195 1.00 0.00 C HETATM 88 CD FGA A 4 6.700 4.148 2.038 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.325 2.974 2.147 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.030 5.981 3.138 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.548 4.628 4.142 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.369 5.311 2.344 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.928 6.760 3.156 1.00 0.00 H new HETATM 0 HA FGA A 4 3.466 6.141 4.762 1.00 0.00 H new HETATM 0 H FGA A 4 3.316 3.245 4.737 1.00 0.00 H new HETATM 96 N MDH A 5 7.403 4.554 0.928 1.00 0.00 N HETATM 97 CM MDH A 5 7.813 5.977 0.767 1.00 0.00 C HETATM 98 CA MDH A 5 7.723 3.656 -0.188 1.00 0.00 C HETATM 99 C MDH A 5 6.679 3.446 -1.302 1.00 0.00 C HETATM 100 O MDH A 5 7.063 3.187 -2.449 1.00 0.00 O HETATM 101 CB MDH A 5 8.855 2.921 -0.230 1.00 0.00 C HETATM 102 CG MDH A 5 9.964 2.860 0.799 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.894 6.032 0.638 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.322 6.400 -0.109 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.524 6.541 1.654 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.397 3.852 0.927 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.559 2.515 1.750 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.736 2.168 0.461 1.00 0.00 H new HETATM 0 HB MDH A 5 8.986 2.295 -1.113 1.00 0.00 H new TER 110 MDH A 5