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 120:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.121 0.856 10.646 1.00 0.00 N HETATM 2 CA DAL A 1 9.981 0.695 9.440 1.00 0.00 C HETATM 3 CB DAL A 1 9.826 1.966 8.580 1.00 0.00 C HETATM 4 C DAL A 1 9.755 -0.586 8.593 1.00 0.00 C HETATM 5 O DAL A 1 10.143 -0.636 7.420 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.782 2.083 8.288 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.141 2.836 9.156 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.445 1.879 7.687 1.00 0.00 H new HETATM 0 HA DAL A 1 11.000 0.563 9.804 1.00 0.00 H new ATOM 11 N LEU A 2 9.198 -1.637 9.226 1.00 0.00 N ATOM 12 CA LEU A 2 8.961 -2.964 8.590 1.00 0.00 C ATOM 13 C LEU A 2 7.796 -2.808 7.578 1.00 0.00 C ATOM 14 O LEU A 2 7.884 -3.282 6.439 1.00 0.00 O ATOM 15 CB LEU A 2 8.646 -4.038 9.679 1.00 0.00 C ATOM 16 CG LEU A 2 9.651 -4.167 10.860 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.481 -5.429 11.730 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.100 -4.088 10.338 1.00 0.00 C ATOM 0 H LEU A 2 8.895 -1.597 10.199 1.00 0.00 H new ATOM 0 HA LEU A 2 9.851 -3.304 8.061 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.662 -3.820 10.095 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.576 -5.008 9.187 1.00 0.00 H new ATOM 0 HG LEU A 2 9.425 -3.326 11.516 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.227 -5.426 12.525 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.483 -5.437 12.169 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.612 -6.317 11.112 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.793 -4.179 11.174 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.276 -4.898 9.630 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.256 -3.131 9.841 1.00 0.00 H new HETATM 30 C ACB A 3 4.287 -2.714 7.597 1.00 0.00 C HETATM 31 O ACB A 3 3.289 -2.755 6.841 1.00 0.00 O HETATM 32 OXT ACB A 3 4.319 -3.356 8.671 1.00 0.00 O HETATM 33 CA ACB A 3 5.506 -1.844 7.176 1.00 0.00 C HETATM 34 N ACB A 3 6.734 -2.084 7.985 1.00 0.00 N HETATM 35 CB ACB A 3 5.169 -0.351 6.809 1.00 0.00 C HETATM 36 CG ACB A 3 4.192 0.386 7.771 1.00 0.00 C HETATM 37 C4 ACB A 3 6.442 0.500 6.575 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.326 0.301 8.998 1.00 0.00 O HETATM 0 HXT ACB A 3 5.067 -3.989 8.652 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.622 -0.450 5.871 1.00 0.00 H new HETATM 0 HA ACB A 3 5.798 -2.228 6.199 1.00 0.00 H new HETATM 0 H43 ACB A 3 7.048 0.504 7.481 1.00 0.00 H new HETATM 0 H42 ACB A 3 7.019 0.074 5.754 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.156 1.522 6.325 1.00 0.00 H new ATOM 45 N ARG A 4 3.212 1.106 7.190 1.00 0.00 N ATOM 46 CA ARG A 4 2.171 1.861 7.943 1.00 0.00 C ATOM 47 C ARG A 4 0.903 1.004 8.207 1.00 0.00 C ATOM 48 O ARG A 4 0.108 1.340 9.096 1.00 0.00 O ATOM 49 CB ARG A 4 1.824 3.174 7.179 1.00 0.00 C ATOM 50 CG ARG A 4 1.370 3.053 5.700 1.00 0.00 C ATOM 51 CD ARG A 4 2.458 3.134 4.606 1.00 0.00 C ATOM 52 NE ARG A 4 2.913 4.530 4.373 1.00 0.00 N ATOM 53 CZ ARG A 4 4.136 4.880 3.942 1.00 0.00 C ATOM 54 NH1 ARG A 4 5.103 4.013 3.672 1.00 0.00 N ATOM 55 NH2 ARG A 4 4.390 6.160 3.776 1.00 0.00 N ATOM 0 HA ARG A 4 2.575 2.117 8.922 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.034 3.684 7.731 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.701 3.820 7.208 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.850 2.102 5.586 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.641 3.840 5.507 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.310 2.519 4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.068 2.720 3.676 1.00 0.00 H new ATOM 0 HE ARG A 4 2.245 5.279 4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.939 3.013 3.789 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.011 4.346 3.348 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.668 6.853 3.973 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.309 6.459 3.450 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -0.169 2.029 0.249 1.00 0.00 C HETATM 70 O1 1ZN A 5 -0.809 1.098 1.151 1.00 0.00 O HETATM 71 C2 1ZN A 5 -2.264 1.095 1.168 1.00 0.00 C HETATM 72 C3 1ZN A 5 -2.820 1.251 -0.285 1.00 0.00 C HETATM 73 C4 1ZN A 5 -4.319 0.981 -0.536 1.00 0.00 C HETATM 74 C5 1ZN A 5 -5.289 1.468 0.348 1.00 0.00 C HETATM 75 C6 1ZN A 5 -6.641 1.227 0.113 1.00 0.00 C HETATM 76 C7 1ZN A 5 -7.033 0.502 -1.008 1.00 0.00 C HETATM 77 C8 1ZN A 5 -6.078 0.010 -1.893 1.00 0.00 C HETATM 78 C9 1ZN A 5 -4.726 0.255 -1.663 1.00 0.00 C HETATM 79 C10 1ZN A 5 -2.760 -0.111 2.036 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.472 -1.479 1.376 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.239 -0.110 3.477 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.740 -0.702 4.588 1.00 0.00 C HETATM 83 C14 1ZN A 5 -4.012 -1.553 4.506 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.051 -0.532 5.744 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.142 -1.335 6.333 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.384 -1.073 7.642 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.744 -0.113 7.472 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.044 -2.373 8.427 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.910 -3.584 8.267 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.364 -2.084 9.926 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.499 -1.643 10.692 1.00 0.00 O HETATM 0 H9 1ZN A 5 -8.091 0.319 -1.194 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -7.391 1.606 0.807 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -4.985 2.039 1.225 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -2.608 2.269 -0.613 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -2.251 0.582 -0.931 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -2.690 1.963 1.671 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -0.475 1.813 -0.775 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.902 -3.316 8.629 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.971 -3.863 7.215 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.529 -4.426 8.844 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.968 -2.682 7.939 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.118 -0.591 8.287 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.921 -2.273 5.824 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.265 0.394 6.278 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -0.462 3.046 0.508 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.837 -0.940 4.144 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.850 -2.384 3.820 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -4.255 -1.941 5.495 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -1.321 0.456 3.633 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.978 -1.531 0.412 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.398 -1.593 1.229 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.837 -2.278 2.021 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.839 0.035 2.088 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -3.980 -0.120 -2.364 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -6.388 -0.566 -2.765 1.00 0.00 H new HETATM 0 H1 1ZN A 5 0.913 1.931 0.333 1.00 0.00 H new HETATM 119 N FGA A 6 1.628 -2.344 10.315 1.00 0.00 N HETATM 120 CA FGA A 6 2.147 -2.096 11.689 1.00 0.00 C HETATM 121 C FGA A 6 1.282 -2.912 12.674 1.00 0.00 C HETATM 122 O FGA A 6 0.853 -4.043 12.342 1.00 0.00 O HETATM 123 CB FGA A 6 3.676 -2.343 11.897 1.00 0.00 C HETATM 124 CG FGA A 6 4.381 -1.488 12.982 1.00 0.00 C HETATM 125 CD FGA A 6 5.702 -0.780 12.592 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.722 -1.472 12.653 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.678 -0.726 13.318 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.585 -2.132 13.837 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.819 -3.394 12.147 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.181 -2.169 10.947 1.00 0.00 H new HETATM 0 HA FGA A 6 2.059 -1.026 11.879 1.00 0.00 H new HETATM 133 N DAM A 7 5.774 0.538 12.215 1.00 0.00 N HETATM 134 CM DAM A 7 4.546 1.376 12.125 1.00 0.00 C HETATM 135 CA DAM A 7 7.060 1.200 11.958 1.00 0.00 C HETATM 136 CB DAM A 7 7.479 2.195 12.754 1.00 0.00 C HETATM 137 C DAM A 7 7.778 0.967 10.603 1.00 0.00 C HETATM 138 O DAM A 7 7.132 0.930 9.550 1.00 0.00 O HETATM 0 HM3 DAM A 7 4.605 2.187 12.851 1.00 0.00 H new HETATM 0 HM2 DAM A 7 4.463 1.793 11.121 1.00 0.00 H new HETATM 0 HM1 DAM A 7 3.670 0.762 12.337 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.434 2.683 12.559 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.865 2.515 13.595 1.00 0.00 H new TER 144 DAM A 7