USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (49 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 DAL H2 : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 3 ACB HD2 : A 3 ACB OD2 : A 3 ACB CG :(short bond) USER MOD NoAdj-H: A 3 ACB H2 : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 3 ACB H : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H24 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H23 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 6 FGA H2 : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 6 FGA H : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 7 DAM H : A 7 DAM N : A 6 FGA CD :(H bumps) USER MOD Single : A 3 ACB OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.945 0.789 10.815 1.00 0.00 N HETATM 2 CA DAL A 1 9.906 0.582 9.696 1.00 0.00 C HETATM 3 CB DAL A 1 9.695 1.726 8.681 1.00 0.00 C HETATM 4 C DAL A 1 9.872 -0.802 8.994 1.00 0.00 C HETATM 5 O DAL A 1 10.822 -1.168 8.292 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.670 1.700 8.311 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.880 2.683 9.168 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.385 1.604 7.846 1.00 0.00 H new HETATM 0 HA DAL A 1 10.901 0.596 10.140 1.00 0.00 H new HETATM 0 H DAL A 1 8.308 1.586 10.800 1.00 0.00 H new ATOM 11 N LEU A 2 8.742 -1.522 9.128 1.00 0.00 N ATOM 12 CA LEU A 2 8.489 -2.818 8.437 1.00 0.00 C ATOM 13 C LEU A 2 7.534 -2.543 7.245 1.00 0.00 C ATOM 14 O LEU A 2 7.947 -2.602 6.082 1.00 0.00 O ATOM 15 CB LEU A 2 7.890 -3.858 9.436 1.00 0.00 C ATOM 16 CG LEU A 2 8.697 -4.139 10.737 1.00 0.00 C ATOM 17 CD1 LEU A 2 7.886 -4.772 11.886 1.00 0.00 C ATOM 18 CD2 LEU A 2 9.925 -5.018 10.424 1.00 0.00 C ATOM 0 H LEU A 2 7.968 -1.225 9.722 1.00 0.00 H new ATOM 0 HA LEU A 2 9.419 -3.245 8.061 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.895 -3.517 9.722 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.764 -4.802 8.906 1.00 0.00 H new ATOM 0 HG LEU A 2 9.002 -3.157 11.098 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.536 -4.929 12.747 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.069 -4.106 12.165 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.479 -5.729 11.560 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.481 -5.207 11.342 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.595 -5.965 9.998 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.568 -4.504 9.710 1.00 0.00 H new HETATM 30 C ACB A 3 4.012 -2.698 6.496 1.00 0.00 C HETATM 31 O ACB A 3 4.067 -3.797 7.092 1.00 0.00 O HETATM 32 OXT ACB A 3 2.994 -2.353 5.855 1.00 0.00 O HETATM 33 CA ACB A 3 5.244 -1.749 6.565 1.00 0.00 C HETATM 34 N ACB A 3 6.277 -2.165 7.554 1.00 0.00 N HETATM 35 CB ACB A 3 4.913 -0.213 6.476 1.00 0.00 C HETATM 36 CG ACB A 3 3.909 0.328 7.537 1.00 0.00 C HETATM 37 C4 ACB A 3 6.188 0.664 6.438 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.050 0.059 8.736 1.00 0.00 O HETATM 0 HXT ACB A 3 2.199 -2.755 6.263 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.392 -0.130 5.522 1.00 0.00 H new HETATM 0 HA ACB A 3 5.763 -1.895 5.617 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.771 0.498 7.344 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.787 0.398 5.567 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.905 1.715 6.377 1.00 0.00 H new ATOM 45 N ARG A 4 2.901 1.090 7.071 1.00 0.00 N ATOM 46 CA ARG A 4 1.786 1.604 7.917 1.00 0.00 C ATOM 47 C ARG A 4 0.537 0.685 7.825 1.00 0.00 C ATOM 48 O ARG A 4 -0.593 1.142 8.026 1.00 0.00 O ATOM 49 CB ARG A 4 1.456 3.072 7.519 1.00 0.00 C ATOM 50 CG ARG A 4 0.350 3.309 6.458 1.00 0.00 C ATOM 51 CD ARG A 4 0.387 4.636 5.667 1.00 0.00 C ATOM 52 NE ARG A 4 0.084 5.809 6.529 1.00 0.00 N ATOM 53 CZ ARG A 4 0.908 6.850 6.732 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.111 6.961 6.184 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.497 7.819 7.521 1.00 0.00 N ATOM 0 HA ARG A 4 2.103 1.596 8.960 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.170 3.607 8.425 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.374 3.533 7.153 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.392 2.489 5.741 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.616 3.244 6.960 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.372 4.762 5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.333 4.591 4.850 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.819 5.824 7.003 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.460 6.228 5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.687 7.779 6.380 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.423 7.765 7.958 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.099 8.624 7.696 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.975 -0.455 2.251 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.384 -1.200 3.344 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.919 -2.545 3.039 1.00 0.00 C HETATM 72 C3 1ZN A 5 -6.811 -3.183 1.925 1.00 0.00 C HETATM 73 C4 1ZN A 5 -6.217 -4.302 1.044 1.00 0.00 C HETATM 74 C5 1ZN A 5 -6.600 -5.636 1.231 1.00 0.00 C HETATM 75 C6 1ZN A 5 -6.067 -6.642 0.428 1.00 0.00 C HETATM 76 C7 1ZN A 5 -5.152 -6.323 -0.569 1.00 0.00 C HETATM 77 C8 1ZN A 5 -4.764 -5.002 -0.766 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.299 -3.993 0.032 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.367 -2.509 2.832 1.00 0.00 C HETATM 80 C11 1ZN A 5 -3.944 -1.581 1.670 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.568 -2.162 4.093 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.252 -1.874 4.240 1.00 0.00 C HETATM 83 C14 1ZN A 5 -1.316 -1.881 3.026 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.814 -1.587 5.491 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.734 -2.050 6.155 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.285 -1.673 7.574 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.770 -0.620 7.586 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.073 -2.900 8.498 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.985 -4.032 8.532 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.493 -2.457 9.934 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.340 -2.347 10.840 1.00 0.00 O HETATM 0 H9 1ZN A 5 -4.737 -7.111 -1.198 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -6.367 -7.679 0.581 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.320 -5.889 2.010 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -7.704 -3.581 2.406 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -7.136 -2.380 1.263 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -6.050 -3.245 3.864 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.244 -0.342 1.451 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.932 -3.634 8.898 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.123 -4.431 7.527 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.645 -4.828 9.195 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.941 -3.349 8.015 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.173 -1.235 8.030 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.112 -2.771 5.625 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.427 -0.875 6.044 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -7.846 -0.991 1.874 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.315 -2.872 2.573 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -1.661 -1.149 2.296 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -0.305 -1.627 3.345 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.149 -2.144 5.015 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -4.397 -1.930 0.742 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -4.278 -0.564 1.877 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.859 -1.594 1.571 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.116 -3.537 2.572 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -5.002 -2.957 -0.132 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.042 -4.756 -1.544 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.281 0.529 2.605 1.00 0.00 H new HETATM 119 N FGA A 6 1.806 -2.208 10.110 1.00 0.00 N HETATM 120 CA FGA A 6 2.408 -1.787 11.406 1.00 0.00 C HETATM 121 C FGA A 6 2.454 -3.024 12.328 1.00 0.00 C HETATM 122 O FGA A 6 1.413 -3.409 12.911 1.00 0.00 O HETATM 123 CB FGA A 6 3.791 -1.063 11.315 1.00 0.00 C HETATM 124 CG FGA A 6 4.181 -0.148 12.503 1.00 0.00 C HETATM 125 CD FGA A 6 5.590 0.496 12.482 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.668 1.601 11.936 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.446 0.655 12.564 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.092 -0.732 13.419 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.565 -1.822 11.203 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.800 -0.462 10.406 1.00 0.00 H new HETATM 0 HA FGA A 6 1.768 -1.008 11.821 1.00 0.00 H new HETATM 133 N DAM A 7 6.686 -0.059 13.094 1.00 0.00 N HETATM 134 CM DAM A 7 6.604 -1.397 13.745 1.00 0.00 C HETATM 135 CA DAM A 7 7.996 0.605 13.085 1.00 0.00 C HETATM 136 CB DAM A 7 8.390 1.337 14.139 1.00 0.00 C HETATM 137 C DAM A 7 9.047 0.195 12.020 1.00 0.00 C HETATM 138 O DAM A 7 9.957 -0.590 12.309 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.277 -2.089 13.239 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.893 -1.310 14.793 1.00 0.00 H new HETATM 0 HM1 DAM A 7 5.582 -1.771 13.680 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.363 1.828 14.128 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.737 1.440 15.006 1.00 0.00 H new TER 144 DAM A 7