USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, 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 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 120:sc= 0.043 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.194 2.430 -1.267 1.00 0.00 C HETATM 2 O ACB A 1 1.995 2.401 -1.633 1.00 0.00 O HETATM 3 OXT ACB A 1 3.633 1.647 -0.394 1.00 0.00 O HETATM 4 CA ACB A 1 4.170 3.452 -1.901 1.00 0.00 C HETATM 5 N ACB A 1 5.292 3.554 -0.927 1.00 0.00 N HETATM 6 CB ACB A 1 3.520 4.840 -2.261 1.00 0.00 C HETATM 7 CG ACB A 1 2.868 5.576 -1.053 1.00 0.00 C HETATM 8 C4 ACB A 1 4.533 5.823 -2.903 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.551 6.220 -0.245 1.00 0.00 O HETATM 0 HXT ACB A 1 4.352 1.102 -0.776 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.740 4.569 -2.972 1.00 0.00 H new HETATM 0 HA ACB A 1 4.509 3.112 -2.879 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.352 6.007 -2.208 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.928 5.390 -3.822 1.00 0.00 H new HETATM 0 H41 ACB A 1 4.032 6.764 -3.131 1.00 0.00 H new HETATM 0 H ACB A 1 5.274 3.002 -0.069 1.00 0.00 H new ATOM 16 N VAL A 2 1.521 5.537 -0.970 1.00 0.00 N ATOM 17 CA VAL A 2 0.708 6.171 0.106 1.00 0.00 C ATOM 18 C VAL A 2 0.122 5.085 1.036 1.00 0.00 C ATOM 19 O VAL A 2 -0.996 5.259 1.532 1.00 0.00 O ATOM 20 CB VAL A 2 -0.288 7.273 -0.418 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.129 6.767 -1.612 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.234 7.913 0.627 1.00 0.00 C ATOM 0 HA VAL A 2 1.361 6.771 0.740 1.00 0.00 H new ATOM 0 HB VAL A 2 0.391 8.069 -0.723 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.803 7.557 -1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.467 6.488 -2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.712 5.899 -1.305 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.867 8.654 0.139 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.859 7.140 1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.643 8.396 1.405 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -0.587 -6.145 1.159 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.237 -5.236 2.074 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.657 -3.907 2.195 1.00 0.00 C HETATM 35 C3 1ZN A 3 0.847 -4.057 1.809 1.00 0.00 C HETATM 36 C4 1ZN A 3 1.804 -4.627 2.872 1.00 0.00 C HETATM 37 C5 1ZN A 3 2.029 -3.936 4.069 1.00 0.00 C HETATM 38 C6 1ZN A 3 2.895 -4.456 5.028 1.00 0.00 C HETATM 39 C7 1ZN A 3 3.541 -5.667 4.799 1.00 0.00 C HETATM 40 C8 1ZN A 3 3.324 -6.362 3.613 1.00 0.00 C HETATM 41 C9 1ZN A 3 2.456 -5.847 2.653 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.486 -2.921 1.305 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.012 -3.151 1.409 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.235 -1.451 1.664 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.330 -0.343 0.891 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.767 -0.479 -0.573 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.025 0.847 1.466 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.148 1.510 1.486 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.423 2.868 2.152 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.863 3.985 1.269 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.349 2.797 3.427 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.704 2.213 4.707 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.025 4.170 3.718 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.387 5.225 3.647 1.00 0.00 O HETATM 0 H9 1ZN A 3 4.219 -6.072 5.550 1.00 0.00 H new HETATM 0 H8 1ZN A 3 3.067 -3.914 5.958 1.00 0.00 H new HETATM 0 H7 1ZN A 3 1.524 -2.987 4.251 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.905 -4.696 0.928 1.00 0.00 H new HETATM 0 H5 1ZN A 3 1.218 -3.075 1.516 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.697 -3.483 3.198 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -0.602 -5.723 0.154 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.154 2.821 4.992 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.377 1.191 4.516 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.435 2.215 5.516 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.109 2.065 3.153 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.589 3.125 2.465 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.987 1.035 0.978 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.847 1.338 1.987 1.00 0.00 H new HETATM 0 H2 1ZN A 3 0.446 -6.300 1.472 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.062 -1.118 -1.105 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.762 -0.922 -0.616 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.788 0.506 -1.039 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.935 -1.271 2.696 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.250 -4.165 1.089 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.331 -3.012 2.442 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.532 -2.437 0.770 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.144 -3.131 0.292 1.00 0.00 H new HETATM 0 H11 1ZN A 3 2.283 -6.396 1.727 1.00 0.00 H new HETATM 0 H10 1ZN A 3 3.833 -7.309 3.435 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -1.113 -7.100 1.159 1.00 0.00 H new HETATM 82 N FGA A 4 3.290 4.105 4.174 1.00 0.00 N HETATM 83 CA FGA A 4 4.101 5.300 4.542 1.00 0.00 C HETATM 84 C FGA A 4 4.989 4.943 5.751 1.00 0.00 C HETATM 85 O FGA A 4 5.350 5.839 6.550 1.00 0.00 O HETATM 86 CB FGA A 4 4.930 5.756 3.306 1.00 0.00 C HETATM 87 CG FGA A 4 6.353 5.142 3.211 1.00 0.00 C HETATM 88 CD FGA A 4 6.604 4.148 2.038 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.064 3.036 2.101 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.072 5.957 3.127 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.565 4.626 4.147 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.378 5.499 2.402 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.019 6.842 3.327 1.00 0.00 H new HETATM 0 HA FGA A 4 3.464 6.136 4.832 1.00 0.00 H new HETATM 0 H FGA A 4 3.387 3.240 4.705 1.00 0.00 H new HETATM 96 N MDH A 5 7.397 4.477 0.964 1.00 0.00 N HETATM 97 CM MDH A 5 8.011 5.830 0.859 1.00 0.00 C HETATM 98 CA MDH A 5 7.648 3.562 -0.156 1.00 0.00 C HETATM 99 C MDH A 5 6.590 3.434 -1.269 1.00 0.00 C HETATM 100 O MDH A 5 6.958 3.229 -2.432 1.00 0.00 O HETATM 101 CB MDH A 5 8.730 2.757 -0.210 1.00 0.00 C HETATM 102 CG MDH A 5 9.859 2.647 0.793 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.094 5.733 0.787 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.632 6.333 -0.030 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.756 6.415 1.743 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.356 3.613 0.889 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.458 2.347 1.761 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.578 1.902 0.452 1.00 0.00 H new HETATM 0 HB MDH A 5 8.800 2.107 -1.082 1.00 0.00 H new TER 110 MDH A 5