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+ 176:sc= 0 (180deg=-0.00924) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 53:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.350 -7.707 12.532 1.00 25.00 N ATOM 30 CA LEU A 3 -0.588 -6.465 12.681 1.00 25.00 C ATOM 31 C LEU A 3 0.572 -6.648 13.641 1.00 25.00 C ATOM 32 O LEU A 3 1.657 -6.129 13.419 1.00 25.00 O ATOM 33 CB LEU A 3 -1.504 -5.338 13.181 1.00 25.00 C ATOM 34 CG LEU A 3 -0.859 -3.946 13.327 1.00 25.00 C ATOM 35 CD1 LEU A 3 -0.345 -3.412 11.990 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.880 -2.976 13.912 1.00 25.00 C ATOM 0 HA LEU A 3 -0.187 -6.197 11.704 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.348 -5.254 12.496 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.908 -5.631 14.150 1.00 25.00 H new ATOM 0 HG LEU A 3 -0.002 -4.040 13.994 1.00 25.00 H new ATOM 0 HD11 LEU A 3 0.102 -2.429 12.138 1.00 25.00 H new ATOM 0 HD12 LEU A 3 0.405 -4.095 11.590 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -1.174 -3.331 11.287 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -1.427 -1.990 14.017 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -2.742 -2.911 13.248 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -2.202 -3.333 14.890 1.00 25.00 H new ATOM 48 N LYS A 4 0.371 -7.435 14.683 1.00 25.00 N ATOM 49 CA LYS A 4 1.444 -7.696 15.638 1.00 25.00 C ATOM 50 C LYS A 4 2.564 -8.467 14.953 1.00 25.00 C ATOM 51 O LYS A 4 3.737 -8.228 15.209 1.00 25.00 O ATOM 52 CB LYS A 4 0.924 -8.463 16.853 1.00 25.00 C ATOM 53 CG LYS A 4 1.791 -8.270 18.089 1.00 25.00 C ATOM 54 CD LYS A 4 1.304 -9.137 19.236 1.00 25.00 C ATOM 55 CE LYS A 4 1.970 -8.766 20.554 1.00 25.00 C ATOM 56 NZ LYS A 4 1.407 -7.491 21.125 1.00 25.00 N ATOM 0 H LYS A 4 -0.512 -7.901 14.892 1.00 25.00 H new ATOM 0 HA LYS A 4 1.834 -6.742 15.993 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.093 -8.138 17.074 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.874 -9.525 16.612 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.826 -8.519 17.854 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.775 -7.222 18.388 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.223 -9.035 19.334 1.00 25.00 H new ATOM 0 HD3 LYS A 4 1.506 -10.184 19.010 1.00 25.00 H new ATOM 0 HE2 LYS A 4 1.835 -9.576 21.271 1.00 25.00 H new ATOM 0 HE3 LYS A 4 3.043 -8.653 20.400 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 1.837 -7.307 22.054 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 1.618 -6.700 20.483 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.377 -7.584 21.232 1.00 25.00 H new ATOM 70 N ARG A 5 2.211 -9.340 14.020 1.00 25.00 N ATOM 71 CA ARG A 5 3.215 -10.085 13.255 1.00 25.00 C ATOM 72 C ARG A 5 4.003 -9.184 12.323 1.00 25.00 C ATOM 73 O ARG A 5 5.174 -9.434 12.056 1.00 25.00 O ATOM 74 CB ARG A 5 2.569 -11.230 12.461 1.00 25.00 C ATOM 75 CG ARG A 5 1.993 -12.351 13.323 1.00 25.00 C ATOM 76 CD ARG A 5 3.090 -13.273 13.843 1.00 25.00 C ATOM 77 NE ARG A 5 2.524 -14.389 14.614 1.00 25.00 N ATOM 78 CZ ARG A 5 3.211 -15.412 15.105 1.00 25.00 C ATOM 79 NH1 ARG A 5 4.504 -15.543 14.942 1.00 25.00 N ATOM 80 NH2 ARG A 5 2.574 -16.321 15.777 1.00 25.00 N ATOM 0 H ARG A 5 1.245 -9.553 13.772 1.00 25.00 H new ATOM 0 HA ARG A 5 3.911 -10.509 13.979 1.00 25.00 H new ATOM 0 HB2 ARG A 5 1.772 -10.820 11.840 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.314 -11.653 11.787 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.448 -11.922 14.164 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.276 -12.929 12.740 1.00 25.00 H new ATOM 0 HD2 ARG A 5 3.669 -13.663 13.006 1.00 25.00 H new ATOM 0 HD3 ARG A 5 3.778 -12.706 14.470 1.00 25.00 H new ATOM 0 HE ARG A 5 1.519 -14.376 14.786 1.00 25.00 H new ATOM 0 HH11 ARG A 5 5.026 -14.840 14.418 1.00 25.00 H new ATOM 0 HH12 ARG A 5 4.989 -16.348 15.339 1.00 25.00 H new ATOM 0 HH21 ARG A 5 1.567 -16.239 15.918 1.00 25.00 H new ATOM 0 HH22 ARG A 5 3.080 -17.117 16.165 1.00 25.00 H new ATOM 94 N ILE A 6 3.391 -8.102 11.889 1.00 25.00 N ATOM 95 CA ILE A 6 4.083 -7.100 11.074 1.00 25.00 C ATOM 96 C ILE A 6 4.981 -6.258 11.976 1.00 25.00 C ATOM 97 O ILE A 6 6.123 -5.979 11.638 1.00 25.00 O ATOM 98 CB ILE A 6 3.070 -6.177 10.325 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.304 -6.987 9.262 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.796 -4.976 9.661 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.118 -6.237 8.616 1.00 25.00 C ATOM 0 H ILE A 6 2.413 -7.885 12.082 1.00 25.00 H new ATOM 0 HA ILE A 6 4.682 -7.616 10.323 1.00 25.00 H new ATOM 0 HB ILE A 6 2.362 -5.784 11.055 1.00 25.00 H new ATOM 0 HG12 ILE A 6 3.001 -7.283 8.478 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.932 -7.903 9.720 1.00 25.00 H new ATOM 0 HG21 ILE A 6 3.067 -4.350 9.146 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.303 -4.389 10.427 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.528 -5.345 8.943 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.637 -6.882 7.881 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.397 -5.964 9.386 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.482 -5.335 8.125 1.00 25.00 H new ATOM 113 N LYS A 7 4.495 -5.910 13.157 1.00 25.00 N ATOM 114 CA LYS A 7 5.297 -5.145 14.114 1.00 25.00 C ATOM 115 C LYS A 7 6.506 -5.947 14.556 1.00 25.00 C ATOM 116 O LYS A 7 7.547 -5.388 14.877 1.00 25.00 O ATOM 117 CB LYS A 7 4.461 -4.755 15.331 1.00 25.00 C ATOM 118 CG LYS A 7 3.439 -3.661 15.050 1.00 25.00 C ATOM 119 CD LYS A 7 2.687 -3.315 16.319 1.00 25.00 C ATOM 120 CE LYS A 7 1.671 -2.205 16.089 1.00 25.00 C ATOM 121 NZ LYS A 7 1.058 -1.789 17.394 1.00 25.00 N ATOM 0 H LYS A 7 3.555 -6.141 13.480 1.00 25.00 H new ATOM 0 HA LYS A 7 5.637 -4.236 13.617 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.941 -5.639 15.701 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.128 -4.421 16.126 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.941 -2.775 14.662 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.740 -3.994 14.283 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.177 -4.203 16.693 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.395 -3.006 17.088 1.00 25.00 H new ATOM 0 HE2 LYS A 7 2.155 -1.350 15.617 1.00 25.00 H new ATOM 0 HE3 LYS A 7 0.894 -2.548 15.406 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 0.366 -1.031 17.226 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 0.580 -2.604 17.829 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 1.802 -1.443 18.033 1.00 25.00 H new ATOM 135 N THR A 8 6.378 -7.261 14.508 1.00 25.00 N ATOM 136 CA THR A 8 7.483 -8.151 14.842 1.00 25.00 C ATOM 137 C THR A 8 8.600 -8.017 13.827 1.00 25.00 C ATOM 138 O THR A 8 9.782 -7.974 14.173 1.00 25.00 O ATOM 139 CB THR A 8 7.020 -9.624 14.927 1.00 25.00 C ATOM 140 OG1 THR A 8 5.902 -9.725 15.813 1.00 25.00 O ATOM 141 CG2 THR A 8 8.115 -10.525 15.463 1.00 25.00 C ATOM 0 H THR A 8 5.518 -7.740 14.240 1.00 25.00 H new ATOM 0 HA THR A 8 7.855 -7.856 15.823 1.00 25.00 H new ATOM 0 HB THR A 8 6.756 -9.940 13.918 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.212 -9.083 15.544 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.752 -11.552 15.508 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.982 -10.475 14.804 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.400 -10.197 16.463 1.00 25.00 H new ATOM 149 N LEU A 9 8.211 -7.892 12.574 1.00 25.00 N ATOM 150 CA LEU A 9 9.163 -7.719 11.482 1.00 25.00 C ATOM 151 C LEU A 9 9.844 -6.360 11.609 1.00 25.00 C ATOM 152 O LEU A 9 11.047 -6.221 11.369 1.00 25.00 O ATOM 153 CB LEU A 9 8.478 -7.830 10.112 1.00 25.00 C ATOM 154 CG LEU A 9 7.841 -9.188 9.774 1.00 25.00 C ATOM 155 CD1 LEU A 9 7.034 -9.072 8.485 1.00 25.00 C ATOM 156 CD2 LEU A 9 8.897 -10.282 9.623 1.00 25.00 C ATOM 0 H LEU A 9 7.235 -7.907 12.280 1.00 25.00 H new ATOM 0 HA LEU A 9 9.904 -8.515 11.551 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.703 -7.065 10.055 1.00 25.00 H new ATOM 0 HB3 LEU A 9 9.214 -7.597 9.342 1.00 25.00 H new ATOM 0 HG LEU A 9 7.185 -9.465 10.599 1.00 25.00 H new ATOM 0 HD11 LEU A 9 6.584 -10.037 8.249 1.00 25.00 H new ATOM 0 HD12 LEU A 9 6.249 -8.327 8.613 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.692 -8.769 7.670 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.410 -11.227 9.384 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.585 -10.015 8.821 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.451 -10.385 10.556 1.00 25.00 H new ATOM 168 N LEU A 10 9.067 -5.370 12.029 1.00 25.00 N ATOM 169 CA LEU A 10 9.524 -4.019 12.248 1.00 25.00 C ATOM 170 C LEU A 10 10.186 -3.823 13.619 1.00 25.00 C ATOM 171 O LEU A 10 10.241 -2.721 14.155 1.00 25.00 O ATOM 172 CB LEU A 10 8.343 -3.045 12.112 1.00 25.00 C ATOM 173 CG LEU A 10 7.640 -3.002 10.744 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.373 -2.155 10.847 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.565 -2.429 9.673 1.00 25.00 C ATOM 0 H LEU A 10 8.075 -5.496 12.230 1.00 25.00 H new ATOM 0 HA LEU A 10 10.282 -3.816 11.491 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.601 -3.301 12.868 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.700 -2.042 12.343 1.00 25.00 H new ATOM 0 HG LEU A 10 7.377 -4.020 10.456 1.00 25.00 H new ATOM 0 HD11 LEU A 10 5.876 -2.125 9.878 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.702 -2.593 11.586 1.00 25.00 H new ATOM 0 HD13 LEU A 10 6.636 -1.142 11.151 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.045 -2.409 8.715 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.857 -1.416 9.948 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.455 -3.053 9.589 1.00 25.00 H new