USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, 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 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 15:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.803 1.088 10.625 1.00 0.00 N HETATM 2 CA DAL A 1 9.694 0.965 9.436 1.00 0.00 C HETATM 3 CB DAL A 1 9.194 1.959 8.368 1.00 0.00 C HETATM 4 C DAL A 1 9.864 -0.459 8.841 1.00 0.00 C HETATM 5 O DAL A 1 10.822 -0.716 8.103 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.167 1.716 8.097 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.234 2.972 8.767 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.828 1.892 7.484 1.00 0.00 H new HETATM 0 HA DAL A 1 10.701 1.201 9.781 1.00 0.00 H new HETATM 0 H DAL A 1 8.028 1.751 10.615 1.00 0.00 H new ATOM 11 N LEU A 2 8.885 -1.346 9.107 1.00 0.00 N ATOM 12 CA LEU A 2 8.840 -2.729 8.556 1.00 0.00 C ATOM 13 C LEU A 2 7.710 -2.784 7.493 1.00 0.00 C ATOM 14 O LEU A 2 7.862 -3.425 6.447 1.00 0.00 O ATOM 15 CB LEU A 2 8.608 -3.763 9.704 1.00 0.00 C ATOM 16 CG LEU A 2 9.511 -3.637 10.966 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.408 -4.809 11.963 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.983 -3.437 10.551 1.00 0.00 C ATOM 0 H LEU A 2 8.094 -1.128 9.714 1.00 0.00 H new ATOM 0 HA LEU A 2 9.788 -2.988 8.085 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.569 -3.687 10.023 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.742 -4.763 9.291 1.00 0.00 H new ATOM 0 HG LEU A 2 9.133 -2.764 11.498 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.074 -4.628 12.807 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.382 -4.893 12.322 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.695 -5.736 11.466 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.604 -3.350 11.443 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.314 -4.291 9.960 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.073 -2.528 9.956 1.00 0.00 H new HETATM 30 C ACB A 3 4.243 -2.993 7.295 1.00 0.00 C HETATM 31 O ACB A 3 4.229 -3.448 8.461 1.00 0.00 O HETATM 32 OXT ACB A 3 3.359 -3.303 6.464 1.00 0.00 O HETATM 33 CA ACB A 3 5.391 -2.026 6.885 1.00 0.00 C HETATM 34 N ACB A 3 6.588 -2.090 7.769 1.00 0.00 N HETATM 35 CB ACB A 3 4.927 -0.600 6.407 1.00 0.00 C HETATM 36 CG ACB A 3 4.071 0.215 7.420 1.00 0.00 C HETATM 37 C4 ACB A 3 6.106 0.256 5.881 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.378 0.258 8.618 1.00 0.00 O HETATM 0 HXT ACB A 3 2.601 -3.713 6.930 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.250 -0.828 5.584 1.00 0.00 H new HETATM 0 HA ACB A 3 5.777 -2.434 5.951 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.841 0.389 6.674 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.572 -0.248 5.035 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.735 1.230 5.563 1.00 0.00 H new ATOM 45 N ARG A 4 2.999 0.857 6.916 1.00 0.00 N ATOM 46 CA ARG A 4 2.042 1.654 7.734 1.00 0.00 C ATOM 47 C ARG A 4 0.845 0.790 8.213 1.00 0.00 C ATOM 48 O ARG A 4 0.211 1.102 9.227 1.00 0.00 O ATOM 49 CB ARG A 4 1.569 2.897 6.924 1.00 0.00 C ATOM 50 CG ARG A 4 1.168 4.167 7.721 1.00 0.00 C ATOM 51 CD ARG A 4 1.486 4.198 9.233 1.00 0.00 C ATOM 52 NE ARG A 4 1.522 5.585 9.767 1.00 0.00 N ATOM 53 CZ ARG A 4 0.452 6.386 9.905 1.00 0.00 C ATOM 54 NH1 ARG A 4 -0.784 6.036 9.574 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.642 7.591 10.399 1.00 0.00 N ATOM 0 HA ARG A 4 2.553 2.000 8.632 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.367 3.172 6.235 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.714 2.597 6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.659 5.022 7.258 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.094 4.313 7.601 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.735 3.621 9.773 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.447 3.716 9.411 1.00 0.00 H new ATOM 0 HE ARG A 4 2.428 5.957 10.050 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.966 5.109 9.189 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.553 6.694 9.705 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.580 7.892 10.664 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.149 8.224 10.517 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -3.557 -7.874 3.423 1.00 0.00 C HETATM 70 O1 1ZN A 5 -4.344 -6.678 3.619 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.785 -5.433 3.115 1.00 0.00 C HETATM 72 C3 1ZN A 5 -3.770 -5.447 1.551 1.00 0.00 C HETATM 73 C4 1ZN A 5 -4.630 -4.417 0.788 1.00 0.00 C HETATM 74 C5 1ZN A 5 -5.817 -4.808 0.155 1.00 0.00 C HETATM 75 C6 1ZN A 5 -6.589 -3.875 -0.534 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.176 -2.548 -0.605 1.00 0.00 C HETATM 77 C8 1ZN A 5 -4.995 -2.148 0.013 1.00 0.00 C HETATM 78 C9 1ZN A 5 -4.221 -3.080 0.701 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.471 -4.235 3.856 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.894 -4.578 4.352 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.644 -3.653 5.008 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.503 -2.372 5.426 1.00 0.00 C HETATM 83 C14 1ZN A 5 -4.257 -1.239 4.717 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.655 -2.143 6.460 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.522 -1.414 6.504 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.604 -1.206 7.718 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.501 -0.247 7.427 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.079 -2.526 8.404 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.986 -3.771 8.240 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.322 -2.298 9.895 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.534 -2.183 10.779 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.780 -1.819 -1.146 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -7.516 -4.184 -1.017 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -6.139 -5.848 0.202 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -2.737 -5.316 1.230 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.081 -6.440 1.227 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -2.729 -5.303 3.350 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -3.398 -8.034 2.357 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.965 -3.568 8.675 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.100 -4.001 7.181 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.532 -4.621 8.749 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.821 -2.770 7.840 1.00 0.00 H new HETATM 0 H23 1ZN A 5 0.574 0.182 6.504 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.253 -0.757 8.469 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -1.225 -0.919 5.579 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.932 -2.622 7.399 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -2.594 -7.762 3.921 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -3.960 -1.205 3.669 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -5.330 -1.418 4.785 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -4.017 -0.288 5.193 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -3.079 -4.387 5.583 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.521 -4.848 3.502 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -5.845 -5.416 5.047 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -6.322 -3.712 4.858 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.543 -3.461 3.092 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -3.291 -2.767 1.175 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -4.676 -1.107 -0.041 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -4.085 -8.730 3.843 1.00 0.00 H new HETATM 119 N FGA A 6 1.645 -2.237 10.143 1.00 0.00 N HETATM 120 CA FGA A 6 2.234 -1.987 11.488 1.00 0.00 C HETATM 121 C FGA A 6 1.996 -3.247 12.348 1.00 0.00 C HETATM 122 O FGA A 6 1.775 -3.134 13.577 1.00 0.00 O HETATM 123 CB FGA A 6 3.729 -1.530 11.507 1.00 0.00 C HETATM 124 CG FGA A 6 4.191 -0.693 12.727 1.00 0.00 C HETATM 125 CD FGA A 6 5.476 0.157 12.569 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.326 1.268 12.051 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.377 -0.023 13.002 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.340 -1.374 13.565 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.356 -2.419 11.449 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.917 -0.948 10.605 1.00 0.00 H new HETATM 0 HA FGA A 6 1.724 -1.119 11.907 1.00 0.00 H new HETATM 133 N DAM A 7 6.716 -0.257 12.988 1.00 0.00 N HETATM 134 CM DAM A 7 6.922 -1.626 13.536 1.00 0.00 C HETATM 135 CA DAM A 7 7.900 0.606 12.870 1.00 0.00 C HETATM 136 CB DAM A 7 8.272 1.382 13.900 1.00 0.00 C HETATM 137 C DAM A 7 8.920 0.331 11.734 1.00 0.00 C HETATM 138 O DAM A 7 9.802 -0.523 11.878 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.617 -2.172 12.898 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.332 -1.557 14.544 1.00 0.00 H new HETATM 0 HM1 DAM A 7 5.968 -2.152 13.568 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.150 2.021 13.811 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.696 1.373 14.825 1.00 0.00 H new TER 144 DAM A 7