USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 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+ -176:sc= 0 (180deg=-0.0151) USER MOD Single : A 8 THR OG1 : rot 62:sc= 0.216 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.520 -7.960 12.446 1.00 25.00 N ATOM 30 CA LEU A 3 -0.846 -6.666 12.591 1.00 25.00 C ATOM 31 C LEU A 3 0.250 -6.741 13.641 1.00 25.00 C ATOM 32 O LEU A 3 1.249 -6.020 13.565 1.00 25.00 O ATOM 33 CB LEU A 3 -1.839 -5.564 12.971 1.00 25.00 C ATOM 34 CG LEU A 3 -2.266 -4.629 11.828 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.107 -5.357 10.777 1.00 25.00 C ATOM 36 CD2 LEU A 3 -3.056 -3.457 12.398 1.00 25.00 C ATOM 0 HA LEU A 3 -0.402 -6.422 11.626 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.732 -6.032 13.386 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.398 -4.960 13.764 1.00 25.00 H new ATOM 0 HG LEU A 3 -1.363 -4.269 11.336 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.387 -4.659 9.988 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -2.527 -6.175 10.349 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -4.007 -5.757 11.244 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.359 -2.794 11.588 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -3.942 -3.831 12.911 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -2.433 -2.907 13.103 1.00 25.00 H new ATOM 48 N LYS A 4 0.098 -7.652 14.589 1.00 25.00 N ATOM 49 CA LYS A 4 1.113 -7.860 15.616 1.00 25.00 C ATOM 50 C LYS A 4 2.385 -8.367 14.960 1.00 25.00 C ATOM 51 O LYS A 4 3.479 -7.942 15.301 1.00 25.00 O ATOM 52 CB LYS A 4 0.612 -8.873 16.654 1.00 25.00 C ATOM 53 CG LYS A 4 1.254 -8.749 18.027 1.00 25.00 C ATOM 54 CD LYS A 4 0.632 -7.609 18.830 1.00 25.00 C ATOM 55 CE LYS A 4 1.153 -7.598 20.256 1.00 25.00 C ATOM 56 NZ LYS A 4 0.548 -6.494 21.060 1.00 25.00 N ATOM 0 H LYS A 4 -0.717 -8.260 14.671 1.00 25.00 H new ATOM 0 HA LYS A 4 1.317 -6.918 16.125 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.467 -8.759 16.761 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.790 -9.879 16.275 1.00 25.00 H new ATOM 0 HG2 LYS A 4 1.137 -9.686 18.571 1.00 25.00 H new ATOM 0 HG3 LYS A 4 2.325 -8.576 17.916 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.857 -6.657 18.350 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -0.453 -7.714 18.837 1.00 25.00 H new ATOM 0 HE2 LYS A 4 0.934 -8.555 20.730 1.00 25.00 H new ATOM 0 HE3 LYS A 4 2.237 -7.488 20.246 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 0.929 -6.520 22.027 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 0.778 -5.579 20.622 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -0.485 -6.613 21.091 1.00 25.00 H new ATOM 70 N ARG A 5 2.239 -9.235 13.969 1.00 25.00 N ATOM 71 CA ARG A 5 3.399 -9.793 13.270 1.00 25.00 C ATOM 72 C ARG A 5 4.103 -8.794 12.374 1.00 25.00 C ATOM 73 O ARG A 5 5.272 -8.975 12.048 1.00 25.00 O ATOM 74 CB ARG A 5 2.994 -11.031 12.465 1.00 25.00 C ATOM 75 CG ARG A 5 2.662 -12.236 13.337 1.00 25.00 C ATOM 76 CD ARG A 5 3.917 -12.844 13.952 1.00 25.00 C ATOM 77 NE ARG A 5 3.586 -14.041 14.739 1.00 25.00 N ATOM 78 CZ ARG A 5 4.464 -14.838 15.332 1.00 25.00 C ATOM 79 NH1 ARG A 5 5.753 -14.627 15.282 1.00 25.00 N ATOM 80 NH2 ARG A 5 4.031 -15.871 15.987 1.00 25.00 N ATOM 0 H ARG A 5 1.337 -9.569 13.629 1.00 25.00 H new ATOM 0 HA ARG A 5 4.114 -10.073 14.043 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.128 -10.788 11.849 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.805 -11.295 11.786 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.977 -11.935 14.129 1.00 25.00 H new ATOM 0 HG3 ARG A 5 2.148 -12.988 12.739 1.00 25.00 H new ATOM 0 HD2 ARG A 5 4.623 -13.105 13.164 1.00 25.00 H new ATOM 0 HD3 ARG A 5 4.408 -12.109 14.589 1.00 25.00 H new ATOM 0 HE ARG A 5 2.599 -14.278 14.837 1.00 25.00 H new ATOM 0 HH11 ARG A 5 6.119 -13.823 14.772 1.00 25.00 H new ATOM 0 HH12 ARG A 5 6.393 -15.266 15.753 1.00 25.00 H new ATOM 0 HH21 ARG A 5 3.030 -16.059 16.039 1.00 25.00 H new ATOM 0 HH22 ARG A 5 4.692 -16.495 16.450 1.00 25.00 H new ATOM 94 N ILE A 6 3.437 -7.708 12.033 1.00 25.00 N ATOM 95 CA ILE A 6 4.083 -6.637 11.281 1.00 25.00 C ATOM 96 C ILE A 6 5.002 -5.886 12.233 1.00 25.00 C ATOM 97 O ILE A 6 6.124 -5.531 11.870 1.00 25.00 O ATOM 98 CB ILE A 6 3.030 -5.669 10.678 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.085 -6.422 9.720 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.721 -4.497 9.929 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.900 -5.577 9.218 1.00 25.00 C ATOM 0 H ILE A 6 2.457 -7.539 12.260 1.00 25.00 H new ATOM 0 HA ILE A 6 4.652 -7.059 10.453 1.00 25.00 H new ATOM 0 HB ILE A 6 2.443 -5.258 11.500 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.658 -6.772 8.861 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.699 -7.306 10.227 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.963 -3.832 9.515 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.350 -3.941 10.624 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.336 -4.894 9.121 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.282 -6.177 8.550 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.302 -5.248 10.068 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.276 -4.706 8.681 1.00 25.00 H new ATOM 113 N LYS A 7 4.557 -5.696 13.473 1.00 25.00 N ATOM 114 CA LYS A 7 5.377 -5.026 14.488 1.00 25.00 C ATOM 115 C LYS A 7 6.591 -5.878 14.817 1.00 25.00 C ATOM 116 O LYS A 7 7.682 -5.368 15.056 1.00 25.00 O ATOM 117 CB LYS A 7 4.561 -4.749 15.756 1.00 25.00 C ATOM 118 CG LYS A 7 3.366 -3.830 15.522 1.00 25.00 C ATOM 119 CD LYS A 7 2.560 -3.626 16.801 1.00 25.00 C ATOM 120 CE LYS A 7 1.292 -2.803 16.549 1.00 25.00 C ATOM 121 NZ LYS A 7 1.586 -1.416 16.036 1.00 25.00 N ATOM 0 H LYS A 7 3.638 -5.994 13.801 1.00 25.00 H new ATOM 0 HA LYS A 7 5.711 -4.069 14.086 1.00 25.00 H new ATOM 0 HB2 LYS A 7 4.207 -5.695 16.165 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.212 -4.301 16.507 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.714 -2.866 15.152 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.724 -4.255 14.750 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.287 -4.596 17.217 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.178 -3.123 17.544 1.00 25.00 H new ATOM 0 HE2 LYS A 7 0.663 -3.326 15.829 1.00 25.00 H new ATOM 0 HE3 LYS A 7 0.722 -2.729 17.475 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 0.697 -0.883 15.948 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 2.219 -0.927 16.701 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 2.045 -1.480 15.105 1.00 25.00 H new ATOM 135 N THR A 8 6.407 -7.183 14.752 1.00 25.00 N ATOM 136 CA THR A 8 7.494 -8.129 14.972 1.00 25.00 C ATOM 137 C THR A 8 8.532 -8.001 13.872 1.00 25.00 C ATOM 138 O THR A 8 9.735 -7.992 14.120 1.00 25.00 O ATOM 139 CB THR A 8 6.958 -9.581 15.011 1.00 25.00 C ATOM 140 OG1 THR A 8 5.851 -9.655 15.912 1.00 25.00 O ATOM 141 CG2 THR A 8 8.018 -10.566 15.472 1.00 25.00 C ATOM 0 H THR A 8 5.508 -7.619 14.547 1.00 25.00 H new ATOM 0 HA THR A 8 7.955 -7.898 15.932 1.00 25.00 H new ATOM 0 HB THR A 8 6.657 -9.846 13.997 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.129 -9.075 15.591 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.599 -11.572 15.484 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.866 -10.535 14.788 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.351 -10.299 16.475 1.00 25.00 H new ATOM 149 N LEU A 9 8.048 -7.871 12.650 1.00 25.00 N ATOM 150 CA LEU A 9 8.912 -7.774 11.479 1.00 25.00 C ATOM 151 C LEU A 9 9.657 -6.443 11.382 1.00 25.00 C ATOM 152 O LEU A 9 10.666 -6.348 10.685 1.00 25.00 O ATOM 153 CB LEU A 9 8.117 -8.001 10.188 1.00 25.00 C ATOM 154 CG LEU A 9 8.563 -9.227 9.366 1.00 25.00 C ATOM 155 CD1 LEU A 9 7.663 -9.382 8.145 1.00 25.00 C ATOM 156 CD2 LEU A 9 10.020 -9.112 8.909 1.00 25.00 C ATOM 0 H LEU A 9 7.051 -7.829 12.438 1.00 25.00 H new ATOM 0 HA LEU A 9 9.658 -8.559 11.602 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.063 -8.114 10.441 1.00 25.00 H new ATOM 0 HB3 LEU A 9 8.201 -7.111 9.564 1.00 25.00 H new ATOM 0 HG LEU A 9 8.481 -10.102 10.011 1.00 25.00 H new ATOM 0 HD11 LEU A 9 7.981 -10.249 7.566 1.00 25.00 H new ATOM 0 HD12 LEU A 9 6.631 -9.520 8.469 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.732 -8.488 7.526 1.00 25.00 H new ATOM 0 HD21 LEU A 9 10.292 -9.997 8.334 1.00 25.00 H new ATOM 0 HD22 LEU A 9 10.137 -8.225 8.287 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.670 -9.032 9.781 1.00 25.00 H new ATOM 168 N LEU A 10 9.183 -5.422 12.087 1.00 25.00 N ATOM 169 CA LEU A 10 9.878 -4.137 12.125 1.00 25.00 C ATOM 170 C LEU A 10 11.312 -4.307 12.629 1.00 25.00 C ATOM 171 O LEU A 10 12.240 -3.654 12.171 1.00 25.00 O ATOM 172 CB LEU A 10 9.174 -3.123 13.035 1.00 25.00 C ATOM 173 CG LEU A 10 7.835 -2.527 12.586 1.00 25.00 C ATOM 174 CD1 LEU A 10 7.268 -1.695 13.728 1.00 25.00 C ATOM 175 CD2 LEU A 10 7.995 -1.648 11.348 1.00 25.00 C ATOM 0 H LEU A 10 8.325 -5.456 12.638 1.00 25.00 H new ATOM 0 HA LEU A 10 9.875 -3.761 11.102 1.00 25.00 H new ATOM 0 HB2 LEU A 10 9.014 -3.603 14.000 1.00 25.00 H new ATOM 0 HB3 LEU A 10 9.864 -2.295 13.201 1.00 25.00 H new ATOM 0 HG LEU A 10 7.161 -3.343 12.328 1.00 25.00 H new ATOM 0 HD11 LEU A 10 6.314 -1.263 13.425 1.00 25.00 H new ATOM 0 HD12 LEU A 10 7.118 -2.330 14.601 1.00 25.00 H new ATOM 0 HD13 LEU A 10 7.966 -0.895 13.977 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.024 -1.244 11.061 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.678 -0.828 11.570 1.00 25.00 H new ATOM 0 HD23 LEU A 10 8.397 -2.244 10.528 1.00 25.00 H new