USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 hydrogens (0 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 64:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.235 -7.814 12.494 1.00 25.00 N ATOM 30 CA LEU A 3 -0.652 -6.513 12.830 1.00 25.00 C ATOM 31 C LEU A 3 0.486 -6.632 13.836 1.00 25.00 C ATOM 32 O LEU A 3 1.535 -6.006 13.686 1.00 25.00 O ATOM 33 CB LEU A 3 -1.741 -5.570 13.367 1.00 25.00 C ATOM 34 CG LEU A 3 -1.749 -4.110 12.869 1.00 25.00 C ATOM 35 CD1 LEU A 3 -0.426 -3.397 13.156 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.064 -4.039 11.373 1.00 25.00 C ATOM 0 HA LEU A 3 -0.230 -6.099 11.914 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.710 -6.009 13.128 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.659 -5.551 14.454 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.535 -3.596 13.422 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -0.478 -2.372 12.788 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -0.243 -3.388 14.231 1.00 25.00 H new ATOM 0 HD13 LEU A 3 0.387 -3.922 12.654 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.063 -2.998 11.050 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.309 -4.593 10.815 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -3.045 -4.476 11.187 1.00 25.00 H new ATOM 48 N LYS A 4 0.318 -7.496 14.821 1.00 25.00 N ATOM 49 CA LYS A 4 1.374 -7.739 15.801 1.00 25.00 C ATOM 50 C LYS A 4 2.559 -8.386 15.118 1.00 25.00 C ATOM 51 O LYS A 4 3.704 -8.136 15.479 1.00 25.00 O ATOM 52 CB LYS A 4 0.898 -8.645 16.937 1.00 25.00 C ATOM 53 CG LYS A 4 -0.022 -7.958 17.930 1.00 25.00 C ATOM 54 CD LYS A 4 -0.304 -8.882 19.099 1.00 25.00 C ATOM 55 CE LYS A 4 -1.283 -8.259 20.077 1.00 25.00 C ATOM 56 NZ LYS A 4 -1.448 -9.118 21.299 1.00 25.00 N ATOM 0 H LYS A 4 -0.532 -8.040 14.968 1.00 25.00 H new ATOM 0 HA LYS A 4 1.657 -6.777 16.228 1.00 25.00 H new ATOM 0 HB2 LYS A 4 0.379 -9.503 16.510 1.00 25.00 H new ATOM 0 HB3 LYS A 4 1.768 -9.030 17.469 1.00 25.00 H new ATOM 0 HG2 LYS A 4 0.437 -7.036 18.287 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -0.956 -7.680 17.441 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.707 -9.825 18.730 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.628 -9.114 19.614 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -0.930 -7.270 20.369 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -2.249 -8.122 19.592 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -2.122 -8.669 21.951 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -1.807 -10.053 21.020 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -0.529 -9.227 21.773 1.00 25.00 H new ATOM 70 N ARG A 5 2.293 -9.196 14.106 1.00 25.00 N ATOM 71 CA ARG A 5 3.340 -9.858 13.374 1.00 25.00 C ATOM 72 C ARG A 5 4.088 -8.877 12.497 1.00 25.00 C ATOM 73 O ARG A 5 5.299 -8.953 12.359 1.00 25.00 O ATOM 74 CB ARG A 5 2.703 -11.007 12.593 1.00 25.00 C ATOM 75 CG ARG A 5 3.510 -11.541 11.483 1.00 25.00 C ATOM 76 CD ARG A 5 4.782 -12.219 11.974 1.00 25.00 C ATOM 77 NE ARG A 5 5.517 -12.836 10.863 1.00 25.00 N ATOM 78 CZ ARG A 5 6.728 -13.368 10.952 1.00 25.00 C ATOM 79 NH1 ARG A 5 7.414 -13.371 12.067 1.00 25.00 N ATOM 80 NH2 ARG A 5 7.256 -13.911 9.898 1.00 25.00 N ATOM 0 H ARG A 5 1.351 -9.407 13.777 1.00 25.00 H new ATOM 0 HA ARG A 5 4.092 -10.270 14.047 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.488 -11.820 13.287 1.00 25.00 H new ATOM 0 HB3 ARG A 5 1.747 -10.667 12.194 1.00 25.00 H new ATOM 0 HG2 ARG A 5 2.915 -12.256 10.914 1.00 25.00 H new ATOM 0 HG3 ARG A 5 3.771 -10.730 10.803 1.00 25.00 H new ATOM 0 HD2 ARG A 5 5.418 -11.488 12.473 1.00 25.00 H new ATOM 0 HD3 ARG A 5 4.530 -12.979 12.714 1.00 25.00 H new ATOM 0 HE ARG A 5 5.060 -12.857 9.951 1.00 25.00 H new ATOM 0 HH11 ARG A 5 7.019 -12.953 12.910 1.00 25.00 H new ATOM 0 HH12 ARG A 5 8.343 -13.791 12.093 1.00 25.00 H new ATOM 0 HH21 ARG A 5 6.740 -13.924 9.018 1.00 25.00 H new ATOM 0 HH22 ARG A 5 8.187 -14.325 9.949 1.00 25.00 H new ATOM 94 N ILE A 6 3.384 -7.885 12.007 1.00 25.00 N ATOM 95 CA ILE A 6 4.023 -6.818 11.230 1.00 25.00 C ATOM 96 C ILE A 6 4.905 -5.999 12.169 1.00 25.00 C ATOM 97 O ILE A 6 6.031 -5.653 11.826 1.00 25.00 O ATOM 98 CB ILE A 6 2.971 -5.919 10.506 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.339 -6.683 9.320 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.602 -4.600 10.009 1.00 25.00 C ATOM 101 CD1 ILE A 6 3.270 -6.921 8.094 1.00 25.00 C ATOM 0 H ILE A 6 2.376 -7.783 12.124 1.00 25.00 H new ATOM 0 HA ILE A 6 4.636 -7.261 10.445 1.00 25.00 H new ATOM 0 HB ILE A 6 2.194 -5.670 11.228 1.00 25.00 H new ATOM 0 HG12 ILE A 6 1.990 -7.651 9.680 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.461 -6.132 8.984 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.842 -3.999 9.510 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.004 -4.046 10.858 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.406 -4.823 9.308 1.00 25.00 H new ATOM 0 HD11 ILE A 6 2.724 -7.465 7.323 1.00 25.00 H new ATOM 0 HD12 ILE A 6 3.601 -5.961 7.696 1.00 25.00 H new ATOM 0 HD13 ILE A 6 4.138 -7.504 8.404 1.00 25.00 H new ATOM 113 N LYS A 7 4.445 -5.770 13.392 1.00 25.00 N ATOM 114 CA LYS A 7 5.270 -5.080 14.387 1.00 25.00 C ATOM 115 C LYS A 7 6.507 -5.894 14.734 1.00 25.00 C ATOM 116 O LYS A 7 7.552 -5.336 15.045 1.00 25.00 O ATOM 117 CB LYS A 7 4.483 -4.797 15.669 1.00 25.00 C ATOM 118 CG LYS A 7 3.500 -3.644 15.572 1.00 25.00 C ATOM 119 CD LYS A 7 2.875 -3.387 16.938 1.00 25.00 C ATOM 120 CE LYS A 7 1.924 -2.200 16.906 1.00 25.00 C ATOM 121 NZ LYS A 7 1.313 -1.974 18.258 1.00 25.00 N ATOM 0 H LYS A 7 3.519 -6.045 13.720 1.00 25.00 H new ATOM 0 HA LYS A 7 5.574 -4.133 13.941 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.938 -5.698 15.950 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.189 -4.588 16.473 1.00 25.00 H new ATOM 0 HG2 LYS A 7 4.010 -2.747 15.220 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.723 -3.876 14.843 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.336 -4.276 17.265 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.662 -3.204 17.670 1.00 25.00 H new ATOM 0 HE2 LYS A 7 2.461 -1.306 16.590 1.00 25.00 H new ATOM 0 HE3 LYS A 7 1.139 -2.377 16.171 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 0.667 -1.160 18.215 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 0.783 -2.821 18.546 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 2.065 -1.784 18.951 1.00 25.00 H new ATOM 135 N THR A 8 6.384 -7.207 14.655 1.00 25.00 N ATOM 136 CA THR A 8 7.498 -8.111 14.938 1.00 25.00 C ATOM 137 C THR A 8 8.533 -8.053 13.834 1.00 25.00 C ATOM 138 O THR A 8 9.742 -8.001 14.071 1.00 25.00 O ATOM 139 CB THR A 8 7.015 -9.586 15.108 1.00 25.00 C ATOM 140 OG1 THR A 8 5.986 -9.649 16.099 1.00 25.00 O ATOM 141 CG2 THR A 8 8.141 -10.499 15.561 1.00 25.00 C ATOM 0 H THR A 8 5.518 -7.680 14.395 1.00 25.00 H new ATOM 0 HA THR A 8 7.945 -7.779 15.875 1.00 25.00 H new ATOM 0 HB THR A 8 6.650 -9.916 14.135 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.207 -9.137 15.795 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.764 -11.516 15.668 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.941 -10.484 14.821 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.527 -10.153 16.520 1.00 25.00 H new ATOM 149 N LEU A 9 8.032 -8.036 12.621 1.00 25.00 N ATOM 150 CA LEU A 9 8.867 -7.993 11.434 1.00 25.00 C ATOM 151 C LEU A 9 9.624 -6.671 11.376 1.00 25.00 C ATOM 152 O LEU A 9 10.800 -6.628 11.007 1.00 25.00 O ATOM 153 CB LEU A 9 8.015 -8.180 10.175 1.00 25.00 C ATOM 154 CG LEU A 9 7.567 -9.629 9.898 1.00 25.00 C ATOM 155 CD1 LEU A 9 6.440 -9.646 8.871 1.00 25.00 C ATOM 156 CD2 LEU A 9 8.738 -10.479 9.391 1.00 25.00 C ATOM 0 H LEU A 9 7.031 -8.052 12.424 1.00 25.00 H new ATOM 0 HA LEU A 9 9.590 -8.808 11.482 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.128 -7.552 10.259 1.00 25.00 H new ATOM 0 HB3 LEU A 9 8.581 -7.820 9.315 1.00 25.00 H new ATOM 0 HG LEU A 9 7.209 -10.055 10.835 1.00 25.00 H new ATOM 0 HD11 LEU A 9 6.133 -10.675 8.685 1.00 25.00 H new ATOM 0 HD12 LEU A 9 5.592 -9.078 9.252 1.00 25.00 H new ATOM 0 HD13 LEU A 9 6.789 -9.197 7.941 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.395 -11.496 9.203 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.125 -10.050 8.467 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.528 -10.495 10.142 1.00 25.00 H new ATOM 168 N LEU A 10 8.952 -5.608 11.795 1.00 25.00 N ATOM 169 CA LEU A 10 9.499 -4.287 11.852 1.00 25.00 C ATOM 170 C LEU A 10 10.030 -3.951 13.248 1.00 25.00 C ATOM 171 O LEU A 10 10.061 -2.795 13.671 1.00 25.00 O ATOM 172 CB LEU A 10 8.444 -3.253 11.434 1.00 25.00 C ATOM 173 CG LEU A 10 7.865 -3.368 10.017 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.727 -2.361 9.878 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.927 -3.101 8.946 1.00 25.00 C ATOM 0 H LEU A 10 7.983 -5.657 12.111 1.00 25.00 H new ATOM 0 HA LEU A 10 10.337 -4.252 11.156 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.617 -3.311 12.142 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.884 -2.261 11.539 1.00 25.00 H new ATOM 0 HG LEU A 10 7.502 -4.385 9.868 1.00 25.00 H new ATOM 0 HD11 LEU A 10 6.302 -2.428 8.876 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.955 -2.581 10.615 1.00 25.00 H new ATOM 0 HD13 LEU A 10 7.110 -1.354 10.043 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.477 -3.192 7.957 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.326 -2.094 9.072 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.735 -3.826 9.046 1.00 25.00 H new