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 3.434 2.237 -1.393 1.00 0.00 C HETATM 2 O ACB A 1 3.397 2.017 -0.159 1.00 0.00 O HETATM 3 OXT ACB A 1 2.817 1.516 -2.208 1.00 0.00 O HETATM 4 CA ACB A 1 4.261 3.428 -1.938 1.00 0.00 C HETATM 5 N ACB A 1 5.375 3.589 -0.962 1.00 0.00 N HETATM 6 CB ACB A 1 3.434 4.746 -2.171 1.00 0.00 C HETATM 7 CG ACB A 1 2.771 5.324 -0.884 1.00 0.00 C HETATM 8 C4 ACB A 1 4.284 5.883 -2.798 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.437 5.527 0.138 1.00 0.00 O HETATM 0 HXT ACB A 1 2.968 1.848 -3.118 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.652 4.425 -2.859 1.00 0.00 H new HETATM 0 HA ACB A 1 4.626 3.221 -2.944 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.115 6.123 -2.135 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.672 5.557 -3.763 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.663 6.768 -2.936 1.00 0.00 H new ATOM 16 N VAL A 2 1.472 5.676 -0.979 1.00 0.00 N ATOM 17 CA VAL A 2 0.676 6.237 0.149 1.00 0.00 C ATOM 18 C VAL A 2 0.069 5.096 0.993 1.00 0.00 C ATOM 19 O VAL A 2 -1.099 5.192 1.389 1.00 0.00 O ATOM 20 CB VAL A 2 -0.293 7.402 -0.280 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.131 7.025 -1.523 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.239 7.961 0.813 1.00 0.00 C ATOM 0 HA VAL A 2 1.344 6.766 0.829 1.00 0.00 H new ATOM 0 HB VAL A 2 0.404 8.210 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.786 7.856 -1.786 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.465 6.809 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.733 6.144 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.853 8.757 0.391 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.883 7.162 1.180 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.647 8.358 1.638 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -5.416 -2.326 -3.373 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.549 -2.603 -2.251 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.192 -1.472 -1.408 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.956 -1.677 -0.064 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.958 -0.588 0.363 1.00 0.00 C HETATM 37 C5 1ZN A 3 -5.740 0.161 1.526 1.00 0.00 C HETATM 38 C6 1ZN A 3 -6.650 1.142 1.912 1.00 0.00 C HETATM 39 C7 1ZN A 3 -7.785 1.380 1.142 1.00 0.00 C HETATM 40 C8 1ZN A 3 -8.012 0.641 -0.016 1.00 0.00 C HETATM 41 C9 1ZN A 3 -7.104 -0.342 -0.403 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.631 -1.412 -1.295 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.932 -1.255 -2.666 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.148 -0.251 -0.417 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.262 -0.251 0.609 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.598 -1.567 1.032 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.003 0.938 1.207 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.181 1.537 1.439 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.405 2.893 2.127 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.845 4.029 1.268 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.293 2.832 3.428 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.598 2.298 4.703 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.996 4.195 3.703 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.378 5.261 3.624 1.00 0.00 O HETATM 0 H9 1ZN A 3 -8.498 2.147 1.446 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -6.474 1.723 2.817 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -4.853 -0.025 2.132 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -5.494 -2.623 -0.125 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.216 -1.782 0.730 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -4.484 -0.499 -1.804 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -6.359 -1.917 -3.012 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.252 2.935 4.948 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.250 1.280 4.528 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.306 2.302 5.532 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.041 2.074 3.194 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.622 3.122 2.413 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.072 1.005 1.104 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.879 1.489 1.549 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -4.936 -1.604 -4.034 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.364 -2.279 1.339 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.037 -1.978 0.193 1.00 0.00 H new HETATM 0 H17 1ZN A 3 0.080 -1.381 1.865 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.582 0.720 -0.654 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.185 -2.103 -3.303 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -2.265 -0.332 -3.141 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.852 -1.220 -2.522 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.363 -2.368 -0.845 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -7.287 -0.923 -1.307 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -8.900 0.832 -0.619 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.607 -3.248 -3.921 1.00 0.00 H new HETATM 82 N FGA A 4 3.263 4.110 4.154 1.00 0.00 N HETATM 83 CA FGA A 4 4.096 5.295 4.504 1.00 0.00 C HETATM 84 C FGA A 4 4.967 4.943 5.728 1.00 0.00 C HETATM 85 O FGA A 4 4.643 3.988 6.473 1.00 0.00 O HETATM 86 CB FGA A 4 4.944 5.708 3.267 1.00 0.00 C HETATM 87 CG FGA A 4 6.368 5.093 3.216 1.00 0.00 C HETATM 88 CD FGA A 4 6.664 4.123 2.033 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.172 2.989 2.083 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.091 5.908 3.178 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.542 4.557 4.149 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.407 5.419 2.364 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.032 6.794 3.252 1.00 0.00 H new HETATM 0 HA FGA A 4 3.475 6.150 4.771 1.00 0.00 H new HETATM 0 H FGA A 4 3.337 3.254 4.704 1.00 0.00 H new HETATM 96 N MDH A 5 7.443 4.498 0.963 1.00 0.00 N HETATM 97 CM MDH A 5 8.108 5.830 0.939 1.00 0.00 C HETATM 98 CA MDH A 5 7.724 3.610 -0.171 1.00 0.00 C HETATM 99 C MDH A 5 6.676 3.476 -1.293 1.00 0.00 C HETATM 100 O MDH A 5 7.056 3.271 -2.453 1.00 0.00 O HETATM 101 CB MDH A 5 8.851 2.873 -0.258 1.00 0.00 C HETATM 102 CG MDH A 5 9.996 2.803 0.731 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.190 5.696 0.924 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.798 6.376 0.048 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.824 6.395 1.827 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.435 3.793 0.850 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.624 2.453 1.694 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.754 2.112 0.362 1.00 0.00 H new HETATM 0 HB MDH A 5 8.949 2.252 -1.149 1.00 0.00 H new TER 110 MDH A 5