USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 86 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.946 -1.747 4.953 1.00 0.00 N ATOM 62 CA ILE A 5 -1.530 -3.067 5.393 1.00 0.00 C ATOM 63 C ILE A 5 -1.307 -3.065 6.904 1.00 0.00 C ATOM 64 O ILE A 5 -1.611 -4.051 7.573 1.00 0.00 O ATOM 65 CB ILE A 5 -0.255 -3.477 4.642 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.583 -3.633 3.150 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.328 -4.774 5.214 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.671 -3.855 2.305 1.00 0.00 C ATOM 0 HA ILE A 5 -2.310 -3.795 5.170 1.00 0.00 H new ATOM 0 HB ILE A 5 0.501 -2.702 4.767 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.264 -4.473 3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.103 -2.742 2.799 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.230 -5.041 4.664 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.574 -4.629 6.266 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.405 -5.575 5.120 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.390 -3.960 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.341 -3.003 2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.178 -4.761 2.637 1.00 0.00 H new ATOM 80 N VAL A 6 -0.781 -1.964 7.452 1.00 0.00 N ATOM 81 CA VAL A 6 -0.538 -1.866 8.887 1.00 0.00 C ATOM 82 C VAL A 6 -1.862 -1.913 9.645 1.00 0.00 C ATOM 83 O VAL A 6 -1.949 -2.563 10.684 1.00 0.00 O ATOM 84 CB VAL A 6 0.227 -0.575 9.198 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.431 -0.415 10.706 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.597 -0.589 8.520 1.00 0.00 C ATOM 0 H VAL A 6 -0.518 -1.133 6.922 1.00 0.00 H new ATOM 0 HA VAL A 6 0.069 -2.712 9.210 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.365 0.259 8.820 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.976 0.508 10.904 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.539 -0.377 11.202 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.001 -1.262 11.088 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.127 0.335 8.751 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.174 -1.439 8.884 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.468 -0.673 7.441 1.00 0.00 H new ATOM 96 N LYS A 7 -2.898 -1.238 9.134 1.00 0.00 N ATOM 97 CA LYS A 7 -4.213 -1.269 9.759 1.00 0.00 C ATOM 98 C LYS A 7 -4.841 -2.657 9.654 1.00 0.00 C ATOM 99 O LYS A 7 -5.649 -3.025 10.504 1.00 0.00 O ATOM 100 CB LYS A 7 -5.120 -0.207 9.124 1.00 0.00 C ATOM 101 CG LYS A 7 -4.647 1.223 9.410 1.00 0.00 C ATOM 102 CD LYS A 7 -4.662 1.577 10.902 1.00 0.00 C ATOM 103 CE LYS A 7 -6.069 1.443 11.487 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.096 1.860 12.900 1.00 0.00 N ATOM 0 H LYS A 7 -2.845 -0.666 8.291 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.097 -1.042 10.819 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.157 -0.364 8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.136 -0.331 9.499 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.636 1.348 9.024 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.284 1.924 8.870 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.977 0.922 11.441 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.303 2.597 11.040 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.766 2.052 10.911 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.405 0.409 11.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.062 1.760 13.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.448 1.262 13.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.798 2.854 12.975 1.00 0.00 H new ATOM 118 N LYS A 8 -4.484 -3.429 8.624 1.00 0.00 N ATOM 119 CA LYS A 8 -4.998 -4.781 8.454 1.00 0.00 C ATOM 120 C LYS A 8 -4.349 -5.742 9.445 1.00 0.00 C ATOM 121 O LYS A 8 -4.984 -6.702 9.877 1.00 0.00 O ATOM 122 CB LYS A 8 -4.764 -5.222 7.004 1.00 0.00 C ATOM 123 CG LYS A 8 -5.272 -6.643 6.759 1.00 0.00 C ATOM 124 CD LYS A 8 -5.068 -7.063 5.300 1.00 0.00 C ATOM 125 CE LYS A 8 -5.868 -6.170 4.352 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.703 -6.596 2.949 1.00 0.00 N ATOM 0 H LYS A 8 -3.836 -3.134 7.893 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.068 -4.793 8.660 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.269 -4.533 6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.700 -5.171 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.748 -7.337 7.416 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.331 -6.702 7.012 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.009 -7.009 5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.374 -8.101 5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.923 -6.202 4.622 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.542 -5.136 4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.257 -5.972 2.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.698 -6.542 2.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.037 -7.575 2.842 1.00 0.00 H new ATOM 140 N VAL A 9 -3.087 -5.493 9.816 1.00 0.00 N ATOM 141 CA VAL A 9 -2.381 -6.323 10.784 1.00 0.00 C ATOM 142 C VAL A 9 -2.915 -6.013 12.181 1.00 0.00 C ATOM 143 O VAL A 9 -3.057 -6.923 12.994 1.00 0.00 O ATOM 144 CB VAL A 9 -0.877 -6.025 10.706 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.122 -6.642 11.881 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.308 -6.593 9.407 1.00 0.00 C ATOM 0 H VAL A 9 -2.535 -4.715 9.454 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.540 -7.379 10.566 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.751 -4.943 10.739 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.940 -6.411 11.793 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.506 -6.233 12.815 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.260 -7.723 11.874 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.760 -6.380 9.354 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.465 -7.671 9.382 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.812 -6.133 8.557 1.00 0.00 H new ATOM 156 N VAL A 10 -3.218 -4.741 12.466 1.00 0.00 N ATOM 157 CA VAL A 10 -3.770 -4.347 13.760 1.00 0.00 C ATOM 158 C VAL A 10 -5.214 -4.833 13.860 1.00 0.00 C ATOM 159 O VAL A 10 -5.699 -5.108 14.958 1.00 0.00 O ATOM 160 CB VAL A 10 -3.689 -2.820 13.896 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.453 -2.327 15.127 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.225 -2.383 14.026 1.00 0.00 C ATOM 0 H VAL A 10 -3.088 -3.968 11.813 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.199 -4.798 14.571 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.139 -2.387 13.002 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.375 -1.242 15.193 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.502 -2.611 15.042 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.027 -2.777 16.024 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.176 -1.298 14.122 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.784 -2.846 14.909 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.672 -2.694 13.139 1.00 0.00 H new ATOM 172 N GLY A 11 -5.912 -4.943 12.723 1.00 0.00 N ATOM 173 CA GLY A 11 -7.289 -5.414 12.699 1.00 0.00 C ATOM 174 C GLY A 11 -7.399 -6.857 13.185 1.00 0.00 C ATOM 175 O GLY A 11 -8.426 -7.242 13.741 1.00 0.00 O ATOM 0 H GLY A 11 -5.536 -4.708 11.804 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.905 -4.770 13.327 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.682 -5.340 11.685 1.00 0.00 H new ATOM 179 N ALA A 12 -6.345 -7.655 12.981 1.00 0.00 N ATOM 180 CA ALA A 12 -6.308 -9.033 13.449 1.00 0.00 C ATOM 181 C ALA A 12 -6.228 -9.083 14.975 1.00 0.00 C ATOM 182 O ALA A 12 -6.666 -10.058 15.587 1.00 0.00 O ATOM 183 CB ALA A 12 -5.105 -9.733 12.822 1.00 0.00 C ATOM 0 H ALA A 12 -5.501 -7.360 12.489 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.223 -9.544 13.150 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.066 -10.767 13.165 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.198 -9.714 11.736 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.190 -9.218 13.117 1.00 0.00 H new ATOM 189 N LEU A 13 -5.667 -8.034 15.586 1.00 0.00 N ATOM 190 CA LEU A 13 -5.557 -7.927 17.035 1.00 0.00 C ATOM 191 C LEU A 13 -6.857 -7.401 17.648 1.00 0.00 C ATOM 192 O LEU A 13 -6.921 -7.176 18.855 1.00 0.00 O ATOM 193 CB LEU A 13 -4.379 -7.019 17.405 1.00 0.00 C ATOM 194 CG LEU A 13 -3.079 -7.432 16.714 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.971 -6.462 17.116 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.663 -8.846 17.115 1.00 0.00 C ATOM 0 H LEU A 13 -5.277 -7.236 15.084 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.377 -8.922 17.442 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.619 -5.991 17.135 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.234 -7.039 18.485 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.242 -7.410 15.636 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.040 -6.750 16.627 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.244 -5.452 16.811 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.837 -6.491 18.197 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.735 -9.110 16.607 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.511 -8.888 18.194 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.445 -9.550 16.831 1.00 0.00 H new ATOM 208 N GLY A 14 -7.890 -7.199 16.821 1.00 0.00 N ATOM 209 CA GLY A 14 -9.163 -6.653 17.269 1.00 0.00 C ATOM 210 C GLY A 14 -9.124 -5.129 17.359 1.00 0.00 C ATOM 211 O GLY A 14 -10.075 -4.511 17.835 1.00 0.00 O ATOM 0 H GLY A 14 -7.860 -7.412 15.824 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.952 -6.957 16.581 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.414 -7.069 18.245 1.00 0.00 H new