USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 1 DAL H : 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 8.731 0.794 10.679 1.00 0.00 N HETATM 2 CA DAL A 1 9.760 0.442 9.660 1.00 0.00 C HETATM 3 CB DAL A 1 9.968 1.678 8.759 1.00 0.00 C HETATM 4 C DAL A 1 9.492 -0.830 8.812 1.00 0.00 C HETATM 5 O DAL A 1 10.094 -1.007 7.746 1.00 0.00 O HETATM 0 HB3 DAL A 1 9.027 1.937 8.274 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.307 2.518 9.366 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.717 1.453 8.000 1.00 0.00 H new HETATM 0 HA DAL A 1 10.661 0.173 10.212 1.00 0.00 H new ATOM 11 N LEU A 2 8.649 -1.741 9.337 1.00 0.00 N ATOM 12 CA LEU A 2 8.359 -3.065 8.719 1.00 0.00 C ATOM 13 C LEU A 2 7.467 -2.826 7.471 1.00 0.00 C ATOM 14 O LEU A 2 7.734 -3.377 6.398 1.00 0.00 O ATOM 15 CB LEU A 2 7.669 -4.007 9.756 1.00 0.00 C ATOM 16 CG LEU A 2 8.282 -4.056 11.186 1.00 0.00 C ATOM 17 CD1 LEU A 2 7.852 -5.266 12.041 1.00 0.00 C ATOM 18 CD2 LEU A 2 9.822 -3.998 11.109 1.00 0.00 C ATOM 0 H LEU A 2 8.143 -1.584 10.208 1.00 0.00 H new ATOM 0 HA LEU A 2 9.281 -3.558 8.410 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.625 -3.705 9.845 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.675 -5.019 9.350 1.00 0.00 H new ATOM 0 HG LEU A 2 7.883 -3.178 11.694 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.331 -5.210 13.018 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.769 -5.256 12.167 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.151 -6.188 11.543 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.238 -4.033 12.116 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.190 -4.848 10.534 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.127 -3.072 10.622 1.00 0.00 H new HETATM 30 C ACB A 3 4.225 -2.785 6.463 1.00 0.00 C HETATM 31 O ACB A 3 3.718 -2.993 5.338 1.00 0.00 O HETATM 32 OXT ACB A 3 3.819 -3.388 7.483 1.00 0.00 O HETATM 33 CA ACB A 3 5.383 -1.753 6.581 1.00 0.00 C HETATM 34 N ACB A 3 6.371 -2.064 7.652 1.00 0.00 N HETATM 35 CB ACB A 3 4.960 -0.248 6.408 1.00 0.00 C HETATM 36 CG ACB A 3 4.114 0.360 7.566 1.00 0.00 C HETATM 37 C4 ACB A 3 6.164 0.668 6.077 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.435 0.180 8.747 1.00 0.00 O HETATM 0 HXT ACB A 3 3.481 -4.272 7.228 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.286 -0.281 5.552 1.00 0.00 H new HETATM 0 HA ACB A 3 5.976 -1.897 5.678 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.895 0.614 6.884 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.626 0.339 5.146 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.820 1.696 5.967 1.00 0.00 H new ATOM 45 N ARG A 4 3.035 1.080 7.203 1.00 0.00 N ATOM 46 CA ARG A 4 2.052 1.652 8.166 1.00 0.00 C ATOM 47 C ARG A 4 0.722 0.854 8.163 1.00 0.00 C ATOM 48 O ARG A 4 -0.332 1.395 8.515 1.00 0.00 O ATOM 49 CB ARG A 4 1.821 3.159 7.846 1.00 0.00 C ATOM 50 CG ARG A 4 1.951 3.609 6.367 1.00 0.00 C ATOM 51 CD ARG A 4 2.064 5.123 6.083 1.00 0.00 C ATOM 52 NE ARG A 4 1.568 5.943 7.220 1.00 0.00 N ATOM 53 CZ ARG A 4 2.346 6.650 8.057 1.00 0.00 C ATOM 54 NH1 ARG A 4 3.668 6.705 7.972 1.00 0.00 N ATOM 55 NH2 ARG A 4 1.760 7.332 9.018 1.00 0.00 N ATOM 0 HA ARG A 4 2.460 1.571 9.173 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.822 3.426 8.192 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.529 3.740 8.437 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.830 3.122 5.945 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.085 3.230 5.824 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.104 5.377 5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.496 5.367 5.185 1.00 0.00 H new ATOM 0 HE ARG A 4 0.560 5.971 7.377 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.154 6.190 7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.199 7.262 8.641 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.744 7.313 9.110 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.321 7.879 9.670 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -1.149 2.767 2.557 1.00 0.00 C HETATM 70 O1 1ZN A 5 -2.380 2.975 1.830 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.594 2.434 2.422 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.843 2.921 1.615 1.00 0.00 C HETATM 73 C4 1ZN A 5 -5.862 1.872 1.119 1.00 0.00 C HETATM 74 C5 1ZN A 5 -7.064 1.665 1.809 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.979 0.715 1.361 1.00 0.00 C HETATM 76 C7 1ZN A 5 -7.708 -0.025 0.214 1.00 0.00 C HETATM 77 C8 1ZN A 5 -6.524 0.179 -0.486 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.605 1.127 -0.039 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.394 0.899 2.667 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.600 0.214 1.532 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.767 0.554 4.024 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.581 -0.646 4.625 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.044 -1.936 3.938 1.00 0.00 C HETATM 84 C15 1ZN A 5 -1.998 -0.646 5.850 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.995 -1.411 6.330 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.377 -1.359 7.735 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.797 -0.445 7.812 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.098 -2.768 8.386 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.283 -3.765 8.331 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.493 -2.651 9.825 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.204 -2.864 10.823 1.00 0.00 O HETATM 0 H9 1ZN A 5 -8.426 -0.767 -0.137 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.907 0.551 1.909 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -7.284 2.251 2.701 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.381 3.635 2.238 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.481 3.467 0.744 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -3.807 2.820 3.419 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -1.226 3.228 3.542 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.138 -3.343 8.859 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.554 -3.951 7.292 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.992 -4.703 8.804 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.665 -3.208 7.744 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.157 -0.924 8.360 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.577 -2.148 5.644 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.401 0.083 6.554 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -0.969 1.698 2.670 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.120 -1.893 3.771 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.532 -2.043 2.981 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.809 -2.791 4.572 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.415 1.412 4.597 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -3.134 0.335 0.590 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.614 0.671 1.451 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.491 -0.848 1.754 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.409 0.502 2.675 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -4.681 1.290 -0.594 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -6.315 -0.402 -1.384 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -0.322 3.218 2.009 1.00 0.00 H new HETATM 119 N FGA A 6 1.794 -2.306 9.898 1.00 0.00 N HETATM 120 CA FGA A 6 2.549 -2.165 11.175 1.00 0.00 C HETATM 121 C FGA A 6 2.708 -3.574 11.786 1.00 0.00 C HETATM 122 O FGA A 6 2.692 -3.722 13.031 1.00 0.00 O HETATM 123 CB FGA A 6 3.909 -1.400 11.084 1.00 0.00 C HETATM 124 CG FGA A 6 4.402 -0.694 12.373 1.00 0.00 C HETATM 125 CD FGA A 6 5.580 0.303 12.240 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.441 1.189 11.391 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.557 -0.159 12.807 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.693 -1.464 13.087 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.676 -2.108 10.770 1.00 0.00 H new HETATM 0 HB2 FGA A 6 3.825 -0.650 10.297 1.00 0.00 H new HETATM 0 HA FGA A 6 1.964 -1.516 11.826 1.00 0.00 H new HETATM 133 N DAM A 7 6.703 0.260 13.028 1.00 0.00 N HETATM 134 CM DAM A 7 6.862 -0.785 14.077 1.00 0.00 C HETATM 135 CA DAM A 7 7.773 1.259 12.906 1.00 0.00 C HETATM 136 CB DAM A 7 7.570 2.520 13.317 1.00 0.00 C HETATM 137 C DAM A 7 8.989 0.955 11.992 1.00 0.00 C HETATM 138 O DAM A 7 10.123 0.853 12.472 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.771 -1.355 13.887 1.00 0.00 H new HETATM 0 HM2 DAM A 7 6.929 -0.311 15.056 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.002 -1.455 14.056 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.367 3.258 13.225 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.608 2.806 13.743 1.00 0.00 H new TER 144 DAM A 7