USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 1 THR N :NH3+ 149:sc= 0.376 (180deg=0.138) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.16 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.891 -0.368 -2.874 1.00 0.00 N ATOM 2 CA THR A 1 -7.728 0.361 -2.400 1.00 0.00 C ATOM 3 C THR A 1 -6.622 -0.612 -1.983 1.00 0.00 C ATOM 4 O THR A 1 -6.750 -1.821 -2.174 1.00 0.00 O ATOM 5 CB THR A 1 -8.178 1.287 -1.269 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.362 1.900 -1.774 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.216 2.458 -1.053 1.00 0.00 C ATOM 0 H1 THR A 1 -9.752 0.175 -2.660 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.817 -0.509 -3.902 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.938 -1.293 -2.400 1.00 0.00 H new ATOM 0 HA THR A 1 -7.298 0.975 -3.191 1.00 0.00 H new ATOM 0 HB THR A 1 -8.267 0.715 -0.345 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.723 2.517 -1.103 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.582 3.084 -0.239 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.228 2.075 -0.800 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.153 3.050 -1.966 1.00 0.00 H new ATOM 15 N TRP A 2 -5.562 -0.048 -1.423 1.00 0.00 N ATOM 16 CA TRP A 2 -4.435 -0.851 -0.979 1.00 0.00 C ATOM 17 C TRP A 2 -3.729 -0.091 0.146 1.00 0.00 C ATOM 18 O TRP A 2 -3.709 1.139 0.153 1.00 0.00 O ATOM 19 CB TRP A 2 -3.507 -1.187 -2.147 1.00 0.00 C ATOM 20 CG TRP A 2 -3.756 -2.567 -2.762 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.745 -2.934 -3.589 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.958 -3.753 -2.564 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.643 -4.267 -3.937 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.522 -4.779 -3.294 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.799 -3.952 -1.794 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.996 -6.077 -3.326 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.285 -5.254 -1.837 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.841 -6.298 -2.566 1.00 0.00 C ATOM 0 H TRP A 2 -5.460 0.955 -1.267 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.774 -1.812 -0.592 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.625 -0.429 -2.921 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.474 -1.134 -1.804 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.523 -2.272 -3.939 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.274 -4.781 -4.552 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.341 -3.163 -1.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.456 -6.864 -3.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.394 -5.461 -1.263 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.384 -7.276 -2.547 1.00 0.00 H new ATOM 39 N LEU A 3 -3.166 -0.856 1.070 1.00 0.00 N ATOM 40 CA LEU A 3 -2.461 -0.270 2.198 1.00 0.00 C ATOM 41 C LEU A 3 -0.985 -0.090 1.833 1.00 0.00 C ATOM 42 O LEU A 3 -0.108 -0.787 2.334 1.00 0.00 O ATOM 43 CB LEU A 3 -2.683 -1.104 3.460 1.00 0.00 C ATOM 44 CG LEU A 3 -4.098 -1.077 4.041 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.328 0.191 4.866 1.00 0.00 C ATOM 46 CD2 LEU A 3 -5.147 -1.242 2.940 1.00 0.00 C ATOM 0 H LEU A 3 -3.184 -1.876 1.061 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.858 0.720 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.422 -2.139 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.990 -0.758 4.227 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.205 -1.925 4.717 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.341 0.185 5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.612 0.225 5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.194 1.067 4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.144 -1.219 3.381 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.050 -0.429 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.996 -2.195 2.433 1.00 0.00 H new ATOM 115 N ARG A 7 7.741 0.346 1.546 1.00 0.00 N ATOM 116 CA ARG A 7 8.036 -0.784 0.683 1.00 0.00 C ATOM 117 C ARG A 7 7.029 -1.912 0.922 1.00 0.00 C ATOM 118 O ARG A 7 7.224 -3.032 0.455 1.00 0.00 O ATOM 119 CB ARG A 7 9.450 -1.313 0.930 1.00 0.00 C ATOM 120 CG ARG A 7 10.333 -1.116 -0.304 1.00 0.00 C ATOM 121 CD ARG A 7 11.516 -2.087 -0.292 1.00 0.00 C ATOM 122 NE ARG A 7 12.777 -1.348 -0.524 1.00 0.00 N ATOM 123 CZ ARG A 7 13.996 -1.845 -0.269 1.00 0.00 C ATOM 124 NH1 ARG A 7 14.125 -3.082 0.228 1.00 0.00 N ATOM 125 NH2 ARG A 7 15.085 -1.103 -0.511 1.00 0.00 N ATOM 0 HA ARG A 7 7.964 -0.440 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.891 -0.797 1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.407 -2.372 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.742 -1.269 -1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.700 -0.090 -0.333 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.560 -2.608 0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.382 -2.846 -1.063 1.00 0.00 H new ATOM 0 HE ARG A 7 12.715 -0.402 -0.901 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.296 -3.646 0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.053 -3.460 0.422 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.986 -0.161 -0.889 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.013 -1.480 -0.317 1.00 0.00 H new ATOM 139 N TRP A 8 5.972 -1.574 1.647 1.00 0.00 N ATOM 140 CA TRP A 8 4.935 -2.544 1.954 1.00 0.00 C ATOM 141 C TRP A 8 3.670 -2.140 1.192 1.00 0.00 C ATOM 142 O TRP A 8 3.559 -1.024 0.692 1.00 0.00 O ATOM 143 CB TRP A 8 4.714 -2.653 3.464 1.00 0.00 C ATOM 144 CG TRP A 8 3.945 -3.904 3.892 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.344 -5.182 3.821 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.621 -3.947 4.463 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.378 -6.041 4.304 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.297 -5.266 4.706 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.726 -2.905 4.764 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.076 -5.665 5.262 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.510 -3.321 5.319 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.168 -4.644 5.571 1.00 0.00 C ATOM 0 H TRP A 8 5.812 -0.642 2.030 1.00 0.00 H new ATOM 0 HA TRP A 8 5.233 -3.542 1.632 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.683 -2.646 3.964 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.172 -1.771 3.806 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.301 -5.499 3.434 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.445 -7.057 4.356 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.958 -1.866 4.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.846 -6.705 5.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.214 -2.559 5.569 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.792 -4.884 6.003 1.00 0.00 H new ATOM 198 N ALA A 11 -3.819 -5.424 0.496 1.00 0.00 N ATOM 199 CA ALA A 11 -5.031 -5.120 -0.247 1.00 0.00 C ATOM 200 C ALA A 11 -6.211 -5.035 0.723 1.00 0.00 C ATOM 201 O ALA A 11 -6.255 -5.758 1.718 1.00 0.00 O ATOM 202 CB ALA A 11 -5.243 -6.178 -1.332 1.00 0.00 C ATOM 0 HA ALA A 11 -4.944 -4.154 -0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.152 -5.951 -1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.391 -6.178 -2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.338 -7.160 -0.869 1.00 0.00 H new ATOM 208 N LYS A 12 -7.139 -4.145 0.400 1.00 0.00 N ATOM 209 CA LYS A 12 -8.316 -3.957 1.230 1.00 0.00 C ATOM 210 C LYS A 12 -9.380 -3.200 0.433 1.00 0.00 C ATOM 211 O LYS A 12 -9.470 -1.973 0.406 1.00 0.00 O ATOM 212 CB LYS A 12 -7.938 -3.280 2.550 1.00 0.00 C ATOM 213 CG LYS A 12 -8.727 -3.875 3.717 1.00 0.00 C ATOM 214 CD LYS A 12 -10.018 -3.092 3.963 1.00 0.00 C ATOM 215 CE LYS A 12 -11.215 -4.035 4.095 1.00 0.00 C ATOM 216 NZ LYS A 12 -12.178 -3.513 5.091 1.00 0.00 N ATOM 0 H LYS A 12 -7.099 -3.547 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.747 -4.920 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.870 -3.399 2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.133 -2.210 2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.965 -4.918 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.114 -3.864 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.919 -2.496 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.188 -2.396 3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.707 -4.146 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.874 -5.026 4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.985 -4.165 5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.710 -3.430 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.517 -2.577 4.789 1.00 0.00 H new