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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.040 0.346 11.097 1.00 0.00 N HETATM 2 CA DAL A 1 9.961 0.545 9.943 1.00 0.00 C HETATM 3 CB DAL A 1 9.534 1.839 9.219 1.00 0.00 C HETATM 4 C DAL A 1 10.091 -0.639 8.947 1.00 0.00 C HETATM 5 O DAL A 1 11.129 -0.799 8.297 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.506 1.739 8.870 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.603 2.681 9.908 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.191 2.013 8.367 1.00 0.00 H new HETATM 0 HA DAL A 1 10.966 0.616 10.359 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.156 -0.462 11.708 1.00 0.00 H new ATOM 11 N LEU A 2 9.041 -1.481 8.877 1.00 0.00 N ATOM 12 CA LEU A 2 9.001 -2.693 8.011 1.00 0.00 C ATOM 13 C LEU A 2 7.773 -2.566 7.070 1.00 0.00 C ATOM 14 O LEU A 2 7.883 -2.806 5.862 1.00 0.00 O ATOM 15 CB LEU A 2 8.931 -3.983 8.888 1.00 0.00 C ATOM 16 CG LEU A 2 9.918 -4.078 10.088 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.590 -5.176 11.120 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.362 -4.261 9.579 1.00 0.00 C ATOM 0 H LEU A 2 8.188 -1.345 9.420 1.00 0.00 H new ATOM 0 HA LEU A 2 9.907 -2.770 7.410 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.917 -4.074 9.276 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.102 -4.843 8.240 1.00 0.00 H new ATOM 0 HG LEU A 2 9.808 -3.132 10.619 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.335 -5.161 11.916 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.602 -4.994 11.544 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.601 -6.150 10.631 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.042 -4.326 10.429 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.427 -5.177 8.991 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.639 -3.410 8.957 1.00 0.00 H new HETATM 30 C ACB A 3 4.151 -2.984 7.444 1.00 0.00 C HETATM 31 O ACB A 3 4.188 -3.377 8.632 1.00 0.00 O HETATM 32 OXT ACB A 3 3.208 -3.295 6.683 1.00 0.00 O HETATM 33 CA ACB A 3 5.312 -2.091 6.917 1.00 0.00 C HETATM 34 N ACB A 3 6.596 -2.265 7.652 1.00 0.00 N HETATM 35 CB ACB A 3 4.903 -0.625 6.520 1.00 0.00 C HETATM 36 CG ACB A 3 4.042 0.148 7.563 1.00 0.00 C HETATM 37 C4 ACB A 3 6.118 0.229 6.082 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.248 0.015 8.776 1.00 0.00 O HETATM 0 HXT ACB A 3 3.354 -2.895 5.800 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.245 -0.780 5.665 1.00 0.00 H new HETATM 0 HA ACB A 3 5.556 -2.500 5.936 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.834 0.290 6.901 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.595 -0.233 5.217 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.782 1.232 5.818 1.00 0.00 H new ATOM 45 N ARG A 4 3.081 0.951 7.068 1.00 0.00 N ATOM 46 CA ARG A 4 2.093 1.683 7.910 1.00 0.00 C ATOM 47 C ARG A 4 0.713 0.973 7.923 1.00 0.00 C ATOM 48 O ARG A 4 -0.310 1.609 8.209 1.00 0.00 O ATOM 49 CB ARG A 4 1.976 3.157 7.418 1.00 0.00 C ATOM 50 CG ARG A 4 3.284 3.984 7.300 1.00 0.00 C ATOM 51 CD ARG A 4 4.216 3.687 6.104 1.00 0.00 C ATOM 52 NE ARG A 4 4.857 4.921 5.575 1.00 0.00 N ATOM 53 CZ ARG A 4 5.906 5.545 6.135 1.00 0.00 C ATOM 54 NH1 ARG A 4 6.505 5.137 7.246 1.00 0.00 N ATOM 55 NH2 ARG A 4 6.367 6.628 5.547 1.00 0.00 N ATOM 0 HA ARG A 4 2.449 1.686 8.940 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.496 3.147 6.439 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.306 3.685 8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.011 5.039 7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.857 3.838 8.216 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.988 2.982 6.413 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.644 3.207 5.310 1.00 0.00 H new ATOM 0 HE ARG A 4 4.470 5.324 4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.172 4.302 7.728 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.299 5.658 7.619 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.929 6.970 4.692 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.163 7.126 5.946 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -3.573 2.559 -0.487 1.00 0.00 C HETATM 70 O1 1ZN A 5 -4.092 1.674 0.529 1.00 0.00 O HETATM 71 C2 1ZN A 5 -3.439 1.705 1.829 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.132 2.755 2.756 1.00 0.00 C HETATM 73 C4 1ZN A 5 -3.831 4.253 2.529 1.00 0.00 C HETATM 74 C5 1ZN A 5 -4.572 4.997 1.602 1.00 0.00 C HETATM 75 C6 1ZN A 5 -4.298 6.348 1.403 1.00 0.00 C HETATM 76 C7 1ZN A 5 -3.288 6.967 2.133 1.00 0.00 C HETATM 77 C8 1ZN A 5 -2.547 6.239 3.059 1.00 0.00 C HETATM 78 C9 1ZN A 5 -2.820 4.889 3.261 1.00 0.00 C HETATM 79 C10 1ZN A 5 -3.274 0.235 2.346 1.00 0.00 C HETATM 80 C11 1ZN A 5 -2.442 -0.644 1.385 1.00 0.00 C HETATM 81 C12 1ZN A 5 -2.713 0.126 3.768 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.794 -0.887 4.663 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.551 -2.174 4.310 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.164 -0.722 5.853 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.171 -1.444 6.411 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.510 -1.212 7.778 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.705 -0.354 7.693 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.275 -2.522 8.624 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.439 -3.546 8.587 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.177 -2.216 10.086 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.635 -1.870 10.950 1.00 0.00 O HETATM 0 H9 1ZN A 5 -3.077 8.025 1.979 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -4.874 6.920 0.676 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -5.368 4.516 1.033 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -5.209 2.616 2.666 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -3.865 2.516 3.785 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -2.416 2.079 1.790 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -3.651 3.591 -0.145 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.345 -3.082 8.977 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.610 -3.866 7.559 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -1.182 -4.411 9.198 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.551 -3.018 8.114 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.250 -0.650 8.347 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.796 -2.285 5.828 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.513 0.122 6.448 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -2.527 2.319 -0.679 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -4.592 -1.936 4.092 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -3.094 -2.636 3.435 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -3.505 -2.865 5.151 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -2.162 1.001 4.113 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -2.933 -0.685 0.413 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -1.446 -0.216 1.271 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -2.360 -1.652 1.793 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -4.295 -0.146 2.377 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -2.244 4.323 3.993 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -1.753 6.726 3.626 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -4.148 2.436 -1.405 1.00 0.00 H new HETATM 119 N FGA A 6 1.495 -2.353 10.331 1.00 0.00 N HETATM 120 CA FGA A 6 2.126 -2.125 11.662 1.00 0.00 C HETATM 121 C FGA A 6 1.630 -3.234 12.615 1.00 0.00 C HETATM 122 O FGA A 6 1.451 -4.397 12.183 1.00 0.00 O HETATM 123 CB FGA A 6 3.683 -1.990 11.668 1.00 0.00 C HETATM 124 CG FGA A 6 4.260 -0.552 11.701 1.00 0.00 C HETATM 125 CD FGA A 6 5.726 -0.377 12.171 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.439 -1.383 12.099 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.177 -0.134 10.698 1.00 0.00 H new HETATM 0 HG2 FGA A 6 3.625 0.050 12.351 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.067 -2.530 12.533 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.071 -2.491 10.781 1.00 0.00 H new HETATM 0 HA FGA A 6 1.810 -1.139 12.004 1.00 0.00 H new HETATM 133 N DAM A 7 6.234 0.806 12.648 1.00 0.00 N HETATM 134 CM DAM A 7 5.357 1.994 12.839 1.00 0.00 C HETATM 135 CA DAM A 7 7.643 0.939 13.042 1.00 0.00 C HETATM 136 CB DAM A 7 7.980 1.004 14.339 1.00 0.00 C HETATM 137 C DAM A 7 8.700 1.314 11.970 1.00 0.00 C HETATM 138 O DAM A 7 9.194 2.446 11.946 1.00 0.00 O HETATM 0 HM3 DAM A 7 5.338 2.267 13.894 1.00 0.00 H new HETATM 0 HM2 DAM A 7 5.744 2.829 12.255 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.346 1.757 12.508 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.027 1.103 14.626 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.207 0.958 15.106 1.00 0.00 H new TER 144 DAM A 7