USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=2 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+ -176:sc= 0 (180deg=-0.0305) USER MOD Single : A 8 LYS NZ :NH3+ 144:sc= -0.723 (180deg=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.956 -1.648 4.840 1.00 0.00 N ATOM 62 CA ILE A 5 -1.608 -2.997 5.258 1.00 0.00 C ATOM 63 C ILE A 5 -1.457 -3.045 6.778 1.00 0.00 C ATOM 64 O ILE A 5 -1.841 -4.030 7.404 1.00 0.00 O ATOM 65 CB ILE A 5 -0.316 -3.427 4.557 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.553 -3.513 3.045 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.175 -4.768 5.111 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.733 -3.790 2.268 1.00 0.00 C ATOM 0 HA ILE A 5 -2.401 -3.690 4.977 1.00 0.00 H new ATOM 0 HB ILE A 5 0.458 -2.684 4.748 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.276 -4.302 2.838 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.991 -2.578 2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.094 -5.058 4.601 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.368 -4.672 6.179 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.587 -5.530 4.947 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.510 -3.841 1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.448 -2.988 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.159 -4.738 2.596 1.00 0.00 H new ATOM 80 N VAL A 6 -0.896 -1.988 7.379 1.00 0.00 N ATOM 81 CA VAL A 6 -0.697 -1.944 8.824 1.00 0.00 C ATOM 82 C VAL A 6 -2.037 -1.983 9.559 1.00 0.00 C ATOM 83 O VAL A 6 -2.145 -2.621 10.604 1.00 0.00 O ATOM 84 CB VAL A 6 0.097 -0.687 9.211 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.324 -0.630 10.721 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.454 -0.688 8.513 1.00 0.00 C ATOM 0 H VAL A 6 -0.574 -1.156 6.884 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.125 -2.823 9.121 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.483 0.182 8.901 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.888 0.269 10.970 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.638 -0.608 11.233 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.884 -1.510 11.038 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.008 0.207 8.794 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.017 -1.572 8.812 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.308 -0.700 7.433 1.00 0.00 H new ATOM 96 N LYS A 7 -3.065 -1.312 9.023 1.00 0.00 N ATOM 97 CA LYS A 7 -4.388 -1.333 9.638 1.00 0.00 C ATOM 98 C LYS A 7 -4.998 -2.729 9.588 1.00 0.00 C ATOM 99 O LYS A 7 -5.791 -3.084 10.460 1.00 0.00 O ATOM 100 CB LYS A 7 -5.301 -0.319 8.947 1.00 0.00 C ATOM 101 CG LYS A 7 -4.906 1.135 9.223 1.00 0.00 C ATOM 102 CD LYS A 7 -4.922 1.448 10.721 1.00 0.00 C ATOM 103 CE LYS A 7 -4.915 2.957 10.964 1.00 0.00 C ATOM 104 NZ LYS A 7 -3.702 3.601 10.419 1.00 0.00 N ATOM 0 H LYS A 7 -3.002 -0.754 8.172 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.283 -1.057 10.687 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.282 -0.496 7.872 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.327 -0.479 9.278 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.911 1.325 8.822 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.592 1.804 8.703 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.807 1.006 11.179 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.054 0.995 11.200 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.798 3.402 10.506 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.979 3.152 12.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.705 4.612 10.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.857 3.149 10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.688 3.496 9.384 1.00 0.00 H new ATOM 118 N LYS A 8 -4.636 -3.531 8.581 1.00 0.00 N ATOM 119 CA LYS A 8 -5.127 -4.898 8.462 1.00 0.00 C ATOM 120 C LYS A 8 -4.428 -5.813 9.469 1.00 0.00 C ATOM 121 O LYS A 8 -5.031 -6.772 9.948 1.00 0.00 O ATOM 122 CB LYS A 8 -4.919 -5.379 7.019 1.00 0.00 C ATOM 123 CG LYS A 8 -5.382 -6.830 6.848 1.00 0.00 C ATOM 124 CD LYS A 8 -5.166 -7.351 5.420 1.00 0.00 C ATOM 125 CE LYS A 8 -6.235 -6.891 4.420 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.153 -5.453 4.103 1.00 0.00 N ATOM 0 H LYS A 8 -4.000 -3.250 7.835 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.192 -4.928 8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.471 -4.735 6.335 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.865 -5.297 6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.841 -7.466 7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.439 -6.903 7.102 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.188 -7.022 5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.147 -8.441 5.441 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.134 -7.466 3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.222 -7.111 4.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.396 -5.304 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.819 -4.927 4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.186 -5.113 4.279 1.00 0.00 H new ATOM 140 N VAL A 9 -3.164 -5.522 9.797 1.00 0.00 N ATOM 141 CA VAL A 9 -2.418 -6.305 10.777 1.00 0.00 C ATOM 142 C VAL A 9 -2.933 -5.977 12.178 1.00 0.00 C ATOM 143 O VAL A 9 -3.053 -6.872 13.013 1.00 0.00 O ATOM 144 CB VAL A 9 -0.927 -5.972 10.652 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.124 -6.585 11.803 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.384 -6.522 9.334 1.00 0.00 C ATOM 0 H VAL A 9 -2.639 -4.746 9.394 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.555 -7.371 10.597 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.824 -4.887 10.685 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.930 -6.332 11.687 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.489 -6.192 12.752 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.240 -7.669 11.791 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.676 -6.283 9.249 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.515 -7.604 9.310 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.925 -6.072 8.502 1.00 0.00 H new ATOM 156 N VAL A 10 -3.244 -4.704 12.441 1.00 0.00 N ATOM 157 CA VAL A 10 -3.796 -4.285 13.725 1.00 0.00 C ATOM 158 C VAL A 10 -5.226 -4.809 13.850 1.00 0.00 C ATOM 159 O VAL A 10 -5.694 -5.069 14.959 1.00 0.00 O ATOM 160 CB VAL A 10 -3.753 -2.755 13.812 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.517 -2.248 15.037 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.302 -2.289 13.924 1.00 0.00 C ATOM 0 H VAL A 10 -3.120 -3.943 11.773 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.209 -4.693 14.548 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.219 -2.356 12.911 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.468 -1.160 15.071 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.559 -2.563 14.972 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.069 -2.660 15.941 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.273 -1.201 13.986 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.851 -2.715 14.820 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.746 -2.618 13.046 1.00 0.00 H new ATOM 172 N GLY A 11 -5.929 -4.968 12.724 1.00 0.00 N ATOM 173 CA GLY A 11 -7.291 -5.479 12.720 1.00 0.00 C ATOM 174 C GLY A 11 -7.357 -6.914 13.237 1.00 0.00 C ATOM 175 O GLY A 11 -8.373 -7.319 13.800 1.00 0.00 O ATOM 0 H GLY A 11 -5.566 -4.745 11.797 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.921 -4.840 13.338 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.692 -5.438 11.707 1.00 0.00 H new ATOM 179 N ALA A 12 -6.281 -7.684 13.051 1.00 0.00 N ATOM 180 CA ALA A 12 -6.209 -9.049 13.548 1.00 0.00 C ATOM 181 C ALA A 12 -6.116 -9.063 15.073 1.00 0.00 C ATOM 182 O ALA A 12 -6.527 -10.032 15.712 1.00 0.00 O ATOM 183 CB ALA A 12 -4.993 -9.738 12.929 1.00 0.00 C ATOM 0 H ALA A 12 -5.445 -7.376 12.555 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.115 -9.586 13.266 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.930 -10.763 13.295 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.093 -9.746 11.844 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.088 -9.197 13.206 1.00 0.00 H new ATOM 189 N LEU A 13 -5.572 -7.991 15.657 1.00 0.00 N ATOM 190 CA LEU A 13 -5.463 -7.837 17.102 1.00 0.00 C ATOM 191 C LEU A 13 -6.777 -7.338 17.699 1.00 0.00 C ATOM 192 O LEU A 13 -6.848 -7.090 18.901 1.00 0.00 O ATOM 193 CB LEU A 13 -4.319 -6.873 17.432 1.00 0.00 C ATOM 194 CG LEU A 13 -2.999 -7.246 16.750 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.942 -6.204 17.095 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.509 -8.612 17.222 1.00 0.00 C ATOM 0 H LEU A 13 -5.194 -7.203 15.132 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.247 -8.810 17.543 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.604 -5.865 17.131 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.170 -6.853 18.512 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.167 -7.281 15.674 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.001 -6.466 16.611 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.269 -5.225 16.746 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.799 -6.175 18.175 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.570 -8.854 16.723 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.352 -8.589 18.300 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.254 -9.370 16.980 1.00 0.00 H new ATOM 208 N GLY A 14 -7.814 -7.185 16.872 1.00 0.00 N ATOM 209 CA GLY A 14 -9.102 -6.671 17.309 1.00 0.00 C ATOM 210 C GLY A 14 -9.118 -5.143 17.364 1.00 0.00 C ATOM 211 O GLY A 14 -10.085 -4.555 17.840 1.00 0.00 O ATOM 0 H GLY A 14 -7.778 -7.416 15.879 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.881 -7.018 16.630 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.337 -7.072 18.295 1.00 0.00 H new