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 71:sc= 0.439 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.481 -7.901 12.471 1.00 25.00 N ATOM 30 CA LEU A 3 -0.725 -6.643 12.565 1.00 25.00 C ATOM 31 C LEU A 3 0.375 -6.729 13.620 1.00 25.00 C ATOM 32 O LEU A 3 1.394 -6.055 13.522 1.00 25.00 O ATOM 33 CB LEU A 3 -1.641 -5.456 12.881 1.00 25.00 C ATOM 34 CG LEU A 3 -2.775 -5.166 11.881 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.493 -3.895 12.314 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.258 -5.010 10.452 1.00 25.00 C ATOM 0 HA LEU A 3 -0.267 -6.483 11.589 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.088 -5.624 13.861 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.022 -4.562 12.961 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.459 -6.015 11.883 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.300 -3.677 11.614 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.906 -4.033 13.313 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.787 -3.064 12.325 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.094 -4.807 9.783 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.550 -4.183 10.410 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.761 -5.929 10.143 1.00 25.00 H new ATOM 48 N LYS A 4 0.203 -7.603 14.598 1.00 25.00 N ATOM 49 CA LYS A 4 1.224 -7.811 15.621 1.00 25.00 C ATOM 50 C LYS A 4 2.449 -8.434 14.974 1.00 25.00 C ATOM 51 O LYS A 4 3.577 -8.142 15.355 1.00 25.00 O ATOM 52 CB LYS A 4 0.680 -8.710 16.739 1.00 25.00 C ATOM 53 CG LYS A 4 1.588 -8.808 17.953 1.00 25.00 C ATOM 54 CD LYS A 4 0.896 -9.547 19.093 1.00 25.00 C ATOM 55 CE LYS A 4 1.811 -9.655 20.304 1.00 25.00 C ATOM 56 NZ LYS A 4 1.148 -10.375 21.437 1.00 25.00 N ATOM 0 H LYS A 4 -0.631 -8.180 14.708 1.00 25.00 H new ATOM 0 HA LYS A 4 1.501 -6.855 16.066 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.292 -8.331 17.055 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.517 -9.711 16.339 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.508 -9.327 17.683 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.871 -7.808 18.282 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.019 -9.023 19.369 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.605 -10.544 18.762 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.724 -10.180 20.024 1.00 25.00 H new ATOM 0 HE3 LYS A 4 2.104 -8.657 20.629 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 1.802 -10.429 22.244 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 0.290 -9.860 21.721 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.891 -11.336 21.135 1.00 25.00 H new ATOM 70 N ARG A 5 2.227 -9.241 13.946 1.00 25.00 N ATOM 71 CA ARG A 5 3.330 -9.885 13.232 1.00 25.00 C ATOM 72 C ARG A 5 4.144 -8.882 12.438 1.00 25.00 C ATOM 73 O ARG A 5 5.348 -9.033 12.263 1.00 25.00 O ATOM 74 CB ARG A 5 2.799 -10.996 12.318 1.00 25.00 C ATOM 75 CG ARG A 5 1.935 -12.031 13.051 1.00 25.00 C ATOM 76 CD ARG A 5 1.421 -13.102 12.102 1.00 25.00 C ATOM 77 NE ARG A 5 0.470 -14.011 12.769 1.00 25.00 N ATOM 78 CZ ARG A 5 0.012 -15.150 12.257 1.00 25.00 C ATOM 79 NH1 ARG A 5 0.355 -15.572 11.070 1.00 25.00 N ATOM 80 NH2 ARG A 5 -0.809 -15.878 12.954 1.00 25.00 N ATOM 0 H ARG A 5 1.300 -9.467 13.586 1.00 25.00 H new ATOM 0 HA ARG A 5 3.993 -10.329 13.975 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.212 -10.547 11.517 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.642 -11.504 11.850 1.00 25.00 H new ATOM 0 HG2 ARG A 5 2.519 -12.497 13.845 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.092 -11.531 13.527 1.00 25.00 H new ATOM 0 HD2 ARG A 5 0.935 -12.629 11.249 1.00 25.00 H new ATOM 0 HD3 ARG A 5 2.261 -13.677 11.712 1.00 25.00 H new ATOM 0 HE ARG A 5 0.137 -13.745 13.696 1.00 25.00 H new ATOM 0 HH11 ARG A 5 0.997 -15.022 10.499 1.00 25.00 H new ATOM 0 HH12 ARG A 5 -0.019 -16.452 10.714 1.00 25.00 H new ATOM 0 HH21 ARG A 5 -1.096 -15.574 13.884 1.00 25.00 H new ATOM 0 HH22 ARG A 5 -1.166 -16.753 12.571 1.00 25.00 H new ATOM 94 N ILE A 6 3.491 -7.816 12.021 1.00 25.00 N ATOM 95 CA ILE A 6 4.158 -6.737 11.291 1.00 25.00 C ATOM 96 C ILE A 6 5.043 -5.960 12.259 1.00 25.00 C ATOM 97 O ILE A 6 6.165 -5.582 11.932 1.00 25.00 O ATOM 98 CB ILE A 6 3.118 -5.781 10.650 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.237 -6.530 9.627 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.813 -4.561 9.989 1.00 25.00 C ATOM 101 CD1 ILE A 6 2.978 -7.140 8.418 1.00 25.00 C ATOM 0 H ILE A 6 2.493 -7.666 12.172 1.00 25.00 H new ATOM 0 HA ILE A 6 4.762 -7.168 10.493 1.00 25.00 H new ATOM 0 HB ILE A 6 2.473 -5.409 11.446 1.00 25.00 H new ATOM 0 HG12 ILE A 6 1.710 -7.330 10.147 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.480 -5.840 9.254 1.00 25.00 H new ATOM 0 HG21 ILE A 6 3.060 -3.908 9.548 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.375 -4.010 10.743 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.493 -4.907 9.211 1.00 25.00 H new ATOM 0 HD11 ILE A 6 2.261 -7.641 7.767 1.00 25.00 H new ATOM 0 HD12 ILE A 6 3.481 -6.349 7.863 1.00 25.00 H new ATOM 0 HD13 ILE A 6 3.715 -7.862 8.769 1.00 25.00 H new ATOM 113 N LYS A 7 4.562 -5.771 13.480 1.00 25.00 N ATOM 114 CA LYS A 7 5.346 -5.079 14.508 1.00 25.00 C ATOM 115 C LYS A 7 6.586 -5.877 14.874 1.00 25.00 C ATOM 116 O LYS A 7 7.615 -5.318 15.243 1.00 25.00 O ATOM 117 CB LYS A 7 4.494 -4.820 15.748 1.00 25.00 C ATOM 118 CG LYS A 7 3.359 -3.846 15.482 1.00 25.00 C ATOM 119 CD LYS A 7 2.426 -3.697 16.667 1.00 25.00 C ATOM 120 CE LYS A 7 3.059 -2.893 17.796 1.00 25.00 C ATOM 121 NZ LYS A 7 2.121 -2.770 18.948 1.00 25.00 N ATOM 0 H LYS A 7 3.640 -6.082 13.787 1.00 25.00 H new ATOM 0 HA LYS A 7 5.666 -4.120 14.100 1.00 25.00 H new ATOM 0 HB2 LYS A 7 4.082 -5.764 16.105 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.127 -4.427 16.544 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.775 -2.871 15.227 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.789 -4.186 14.617 1.00 25.00 H new ATOM 0 HD2 LYS A 7 1.507 -3.208 16.345 1.00 25.00 H new ATOM 0 HD3 LYS A 7 2.149 -4.684 17.036 1.00 25.00 H new ATOM 0 HE2 LYS A 7 3.980 -3.377 18.121 1.00 25.00 H new ATOM 0 HE3 LYS A 7 3.330 -1.901 17.435 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 2.572 -2.219 19.706 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 1.253 -2.288 18.639 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 1.883 -3.718 19.304 1.00 25.00 H new ATOM 135 N THR A 8 6.501 -7.182 14.722 1.00 25.00 N ATOM 136 CA THR A 8 7.637 -8.050 14.974 1.00 25.00 C ATOM 137 C THR A 8 8.638 -7.960 13.848 1.00 25.00 C ATOM 138 O THR A 8 9.843 -7.897 14.059 1.00 25.00 O ATOM 139 CB THR A 8 7.191 -9.519 15.134 1.00 25.00 C ATOM 140 OG1 THR A 8 6.087 -9.584 16.037 1.00 25.00 O ATOM 141 CG2 THR A 8 8.306 -10.388 15.681 1.00 25.00 C ATOM 0 H THR A 8 5.655 -7.668 14.424 1.00 25.00 H new ATOM 0 HA THR A 8 8.101 -7.716 15.902 1.00 25.00 H new ATOM 0 HB THR A 8 6.912 -9.888 14.147 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.292 -9.200 15.610 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.953 -11.414 15.779 1.00 25.00 H new ATOM 0 HG22 THR A 8 9.156 -10.361 15.000 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.612 -10.015 16.658 1.00 25.00 H new ATOM 149 N LEU A 9 8.106 -7.910 12.646 1.00 25.00 N ATOM 150 CA LEU A 9 8.902 -7.815 11.431 1.00 25.00 C ATOM 151 C LEU A 9 9.730 -6.530 11.456 1.00 25.00 C ATOM 152 O LEU A 9 10.916 -6.533 11.119 1.00 25.00 O ATOM 153 CB LEU A 9 7.963 -7.839 10.209 1.00 25.00 C ATOM 154 CG LEU A 9 8.507 -8.350 8.862 1.00 25.00 C ATOM 155 CD1 LEU A 9 7.323 -8.525 7.904 1.00 25.00 C ATOM 156 CD2 LEU A 9 9.537 -7.420 8.226 1.00 25.00 C ATOM 0 H LEU A 9 7.100 -7.934 12.478 1.00 25.00 H new ATOM 0 HA LEU A 9 9.586 -8.661 11.366 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.099 -8.451 10.469 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.599 -6.824 10.053 1.00 25.00 H new ATOM 0 HG LEU A 9 9.021 -9.292 9.052 1.00 25.00 H new ATOM 0 HD11 LEU A 9 7.684 -8.887 6.941 1.00 25.00 H new ATOM 0 HD12 LEU A 9 6.620 -9.246 8.322 1.00 25.00 H new ATOM 0 HD13 LEU A 9 6.822 -7.567 7.766 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.876 -7.844 7.281 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.084 -6.445 8.045 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.388 -7.306 8.898 1.00 25.00 H new ATOM 168 N LEU A 10 9.112 -5.436 11.881 1.00 25.00 N ATOM 169 CA LEU A 10 9.779 -4.155 11.886 1.00 25.00 C ATOM 170 C LEU A 10 10.760 -4.037 13.052 1.00 25.00 C ATOM 171 O LEU A 10 11.816 -3.423 12.952 1.00 25.00 O ATOM 172 CB LEU A 10 8.775 -2.985 11.821 1.00 25.00 C ATOM 173 CG LEU A 10 7.973 -2.546 13.062 1.00 25.00 C ATOM 174 CD1 LEU A 10 8.749 -1.569 13.948 1.00 25.00 C ATOM 175 CD2 LEU A 10 6.672 -1.879 12.606 1.00 25.00 C ATOM 0 H LEU A 10 8.152 -5.417 12.225 1.00 25.00 H new ATOM 0 HA LEU A 10 10.376 -4.090 10.976 1.00 25.00 H new ATOM 0 HB2 LEU A 10 9.327 -2.112 11.475 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.050 -3.232 11.045 1.00 25.00 H new ATOM 0 HG LEU A 10 7.772 -3.439 13.654 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.138 -1.293 14.807 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.668 -2.042 14.294 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.995 -0.675 13.375 1.00 25.00 H new ATOM 0 HD21 LEU A 10 6.099 -1.565 13.478 1.00 25.00 H new ATOM 0 HD22 LEU A 10 6.905 -1.008 11.993 1.00 25.00 H new ATOM 0 HD23 LEU A 10 6.085 -2.588 12.022 1.00 25.00 H new