USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.0191 (180deg=-0.202) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.314 1.615 -2.498 1.00 0.00 N ATOM 62 CA PHE A 4 3.216 2.058 -3.292 1.00 0.00 C ATOM 63 C PHE A 4 1.951 2.121 -2.444 1.00 0.00 C ATOM 64 O PHE A 4 1.820 1.396 -1.461 1.00 0.00 O ATOM 65 CB PHE A 4 3.064 1.144 -4.523 1.00 0.00 C ATOM 66 CG PHE A 4 3.011 -0.336 -4.214 1.00 0.00 C ATOM 67 CD1 PHE A 4 4.151 -1.119 -4.321 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.838 -0.934 -3.819 1.00 0.00 C ATOM 69 CE1 PHE A 4 4.111 -2.470 -4.038 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.789 -2.280 -3.533 1.00 0.00 C ATOM 71 CZ PHE A 4 2.926 -3.051 -3.640 1.00 0.00 C ATOM 0 HA PHE A 4 3.401 3.067 -3.660 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.154 1.422 -5.054 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.898 1.329 -5.200 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.082 -0.666 -4.630 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.941 -0.339 -3.732 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.005 -3.069 -4.128 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.858 -2.732 -3.224 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.889 -4.106 -3.413 1.00 0.00 H new ATOM 81 N ARG A 5 1.047 2.989 -2.800 1.00 0.00 N ATOM 82 CA ARG A 5 -0.154 3.199 -2.018 1.00 0.00 C ATOM 83 C ARG A 5 -1.243 2.232 -2.465 1.00 0.00 C ATOM 84 O ARG A 5 -1.616 2.207 -3.642 1.00 0.00 O ATOM 85 CB ARG A 5 -0.620 4.645 -2.195 1.00 0.00 C ATOM 86 CG ARG A 5 -1.682 5.116 -1.218 1.00 0.00 C ATOM 87 CD ARG A 5 -2.082 6.550 -1.530 1.00 0.00 C ATOM 88 NE ARG A 5 -3.039 7.095 -0.559 1.00 0.00 N ATOM 89 CZ ARG A 5 -4.174 7.737 -0.873 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.558 7.850 -2.138 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.931 8.247 0.087 1.00 0.00 N ATOM 0 H ARG A 5 1.114 3.572 -3.635 1.00 0.00 H new ATOM 0 HA ARG A 5 0.057 3.015 -0.965 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.246 5.301 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.006 4.762 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.555 4.466 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.304 5.050 -0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.190 7.176 -1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.519 6.592 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.824 6.976 0.431 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.988 7.447 -2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.423 8.340 -2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.650 8.151 1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.794 8.736 -0.150 1.00 0.00 H new ATOM 105 N VAL A 6 -1.736 1.447 -1.547 1.00 0.00 N ATOM 106 CA VAL A 6 -2.797 0.492 -1.814 1.00 0.00 C ATOM 107 C VAL A 6 -4.014 0.876 -0.999 1.00 0.00 C ATOM 108 O VAL A 6 -3.897 1.187 0.186 1.00 0.00 O ATOM 109 CB VAL A 6 -2.379 -0.975 -1.463 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.524 -1.959 -1.682 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.202 -1.396 -2.289 1.00 0.00 C ATOM 0 H VAL A 6 -1.414 1.446 -0.579 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.016 0.521 -2.881 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.112 -0.988 -0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.193 -2.966 -1.427 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.367 -1.683 -1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.832 -1.932 -2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.924 -2.418 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.463 -1.345 -3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.361 -0.731 -2.090 1.00 0.00 H new ATOM 121 N CYS A 7 -5.152 0.888 -1.621 1.00 0.00 N ATOM 122 CA CYS A 7 -6.366 1.202 -0.939 1.00 0.00 C ATOM 123 C CYS A 7 -7.211 -0.039 -0.802 1.00 0.00 C ATOM 124 O CYS A 7 -7.442 -0.773 -1.777 1.00 0.00 O ATOM 125 CB CYS A 7 -7.133 2.298 -1.678 1.00 0.00 C ATOM 126 SG CYS A 7 -6.231 3.878 -1.828 1.00 0.00 S ATOM 0 H CYS A 7 -5.264 0.681 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.124 1.575 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.383 1.940 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.075 2.479 -1.159 1.00 0.00 H new ATOM 131 N TYR A 8 -7.638 -0.289 0.398 1.00 0.00 N ATOM 132 CA TYR A 8 -8.460 -1.412 0.715 1.00 0.00 C ATOM 133 C TYR A 8 -9.730 -0.915 1.370 1.00 0.00 C ATOM 134 O TYR A 8 -9.705 -0.508 2.527 1.00 0.00 O ATOM 135 CB TYR A 8 -7.704 -2.358 1.665 1.00 0.00 C ATOM 136 CG TYR A 8 -8.473 -3.604 2.071 1.00 0.00 C ATOM 137 CD1 TYR A 8 -8.466 -4.742 1.277 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.205 -3.638 3.253 1.00 0.00 C ATOM 139 CE1 TYR A 8 -9.168 -5.872 1.648 1.00 0.00 C ATOM 140 CE2 TYR A 8 -9.905 -4.760 3.626 1.00 0.00 C ATOM 141 CZ TYR A 8 -9.885 -5.873 2.823 1.00 0.00 C ATOM 142 OH TYR A 8 -10.588 -6.988 3.193 1.00 0.00 O ATOM 0 H TYR A 8 -7.418 0.298 1.203 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.710 -1.961 -0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.773 -2.663 1.186 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.434 -1.806 2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.903 -4.744 0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.224 -2.766 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.154 -6.750 1.020 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.469 -4.766 4.547 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.037 -6.823 4.048 1.00 0.00 H new ATOM 152 N ARG A 9 -10.807 -0.847 0.588 1.00 0.00 N ATOM 153 CA ARG A 9 -12.156 -0.460 1.064 1.00 0.00 C ATOM 154 C ARG A 9 -12.181 0.957 1.675 1.00 0.00 C ATOM 155 O ARG A 9 -13.107 1.314 2.408 1.00 0.00 O ATOM 156 CB ARG A 9 -12.676 -1.481 2.097 1.00 0.00 C ATOM 157 CG ARG A 9 -12.764 -2.927 1.602 1.00 0.00 C ATOM 158 CD ARG A 9 -13.736 -3.087 0.439 1.00 0.00 C ATOM 159 NE ARG A 9 -15.104 -2.678 0.793 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.228 -3.164 0.248 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.174 -4.111 -0.684 1.00 0.00 N ATOM 162 NH2 ARG A 9 -17.406 -2.697 0.649 1.00 0.00 N ATOM 0 H ARG A 9 -10.778 -1.060 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.809 -0.454 0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.025 -1.453 2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.666 -1.167 2.427 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.774 -3.263 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.077 -3.571 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.389 -2.492 -0.406 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.743 -4.128 0.115 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.206 -1.964 1.514 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.271 -4.474 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.035 -4.474 -1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.450 -1.974 1.367 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.266 -3.062 0.239 1.00 0.00 H new ATOM 176 N GLY A 10 -11.205 1.766 1.321 1.00 0.00 N ATOM 177 CA GLY A 10 -11.113 3.098 1.864 1.00 0.00 C ATOM 178 C GLY A 10 -9.810 3.322 2.601 1.00 0.00 C ATOM 179 O GLY A 10 -9.300 4.439 2.649 1.00 0.00 O ATOM 0 H GLY A 10 -10.467 1.522 0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.203 3.825 1.057 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.948 3.271 2.543 1.00 0.00 H new ATOM 183 N ILE A 11 -9.257 2.267 3.159 1.00 0.00 N ATOM 184 CA ILE A 11 -8.011 2.368 3.893 1.00 0.00 C ATOM 185 C ILE A 11 -6.860 2.363 2.906 1.00 0.00 C ATOM 186 O ILE A 11 -6.548 1.331 2.316 1.00 0.00 O ATOM 187 CB ILE A 11 -7.791 1.201 4.939 1.00 0.00 C ATOM 188 CG1 ILE A 11 -8.891 1.146 6.019 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.424 1.316 5.611 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.232 0.637 5.547 1.00 0.00 C ATOM 0 H ILE A 11 -9.650 1.327 3.119 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.055 3.297 4.462 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.842 0.274 4.368 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.546 0.510 6.834 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.025 2.147 6.430 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.300 0.502 6.325 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.641 1.259 4.855 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.355 2.270 6.134 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.935 0.637 6.380 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.608 1.284 4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.122 -0.378 5.165 1.00 0.00 H new ATOM 202 N CYS A 12 -6.279 3.500 2.681 1.00 0.00 N ATOM 203 CA CYS A 12 -5.156 3.590 1.799 1.00 0.00 C ATOM 204 C CYS A 12 -3.888 3.630 2.603 1.00 0.00 C ATOM 205 O CYS A 12 -3.617 4.598 3.315 1.00 0.00 O ATOM 206 CB CYS A 12 -5.246 4.806 0.892 1.00 0.00 C ATOM 207 SG CYS A 12 -6.745 4.882 -0.144 1.00 0.00 S ATOM 0 H CYS A 12 -6.566 4.385 3.099 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.156 2.708 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.202 5.704 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.371 4.822 0.242 1.00 0.00 H new ATOM 212 N TYR A 13 -3.133 2.596 2.502 1.00 0.00 N ATOM 213 CA TYR A 13 -1.896 2.456 3.220 1.00 0.00 C ATOM 214 C TYR A 13 -0.778 2.328 2.226 1.00 0.00 C ATOM 215 O TYR A 13 -1.021 2.025 1.054 1.00 0.00 O ATOM 216 CB TYR A 13 -1.948 1.238 4.168 1.00 0.00 C ATOM 217 CG TYR A 13 -2.332 -0.081 3.505 1.00 0.00 C ATOM 218 CD1 TYR A 13 -1.368 -0.984 3.061 1.00 0.00 C ATOM 219 CD2 TYR A 13 -3.666 -0.425 3.336 1.00 0.00 C ATOM 220 CE1 TYR A 13 -1.731 -2.178 2.476 1.00 0.00 C ATOM 221 CE2 TYR A 13 -4.033 -1.608 2.752 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.066 -2.484 2.325 1.00 0.00 C ATOM 223 OH TYR A 13 -3.432 -3.670 1.750 1.00 0.00 O ATOM 0 H TYR A 13 -3.354 1.798 1.906 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.726 3.336 3.841 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.971 1.120 4.637 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.661 1.448 4.965 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.321 -0.745 3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.433 0.257 3.673 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.974 -2.870 2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.078 -1.851 2.628 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.410 -3.731 1.720 1.00 0.00 H new ATOM 233 N ARG A 14 0.418 2.568 2.644 1.00 0.00 N ATOM 234 CA ARG A 14 1.508 2.478 1.740 1.00 0.00 C ATOM 235 C ARG A 14 2.242 1.170 1.976 1.00 0.00 C ATOM 236 O ARG A 14 2.839 0.946 3.035 1.00 0.00 O ATOM 237 CB ARG A 14 2.428 3.689 1.853 1.00 0.00 C ATOM 238 CG ARG A 14 3.340 3.845 0.660 1.00 0.00 C ATOM 239 CD ARG A 14 4.206 5.083 0.760 1.00 0.00 C ATOM 240 NE ARG A 14 4.999 5.270 -0.461 1.00 0.00 N ATOM 241 CZ ARG A 14 6.199 5.849 -0.531 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.765 6.353 0.555 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.824 5.935 -1.699 1.00 0.00 N ATOM 0 H ARG A 14 0.663 2.826 3.600 1.00 0.00 H new ATOM 0 HA ARG A 14 1.132 2.483 0.717 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.824 4.589 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.031 3.598 2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.977 2.964 0.574 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.741 3.895 -0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.578 5.958 0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.870 4.998 1.620 1.00 0.00 H new ATOM 0 HE ARG A 14 4.597 4.927 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.283 6.300 1.453 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.683 6.794 0.494 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.387 5.559 -2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.741 6.377 -1.755 1.00 0.00 H new ATOM 257 N LYS A 15 2.171 0.318 1.008 1.00 0.00 N ATOM 258 CA LYS A 15 2.730 -0.997 1.081 1.00 0.00 C ATOM 259 C LYS A 15 4.108 -0.978 0.444 1.00 0.00 C ATOM 260 O LYS A 15 4.308 -0.319 -0.565 1.00 0.00 O ATOM 261 CB LYS A 15 1.794 -1.975 0.359 1.00 0.00 C ATOM 262 CG LYS A 15 2.224 -3.423 0.408 1.00 0.00 C ATOM 263 CD LYS A 15 1.193 -4.322 -0.251 1.00 0.00 C ATOM 264 CE LYS A 15 1.615 -5.781 -0.211 1.00 0.00 C ATOM 265 NZ LYS A 15 1.786 -6.280 1.172 1.00 0.00 N ATOM 0 H LYS A 15 1.711 0.519 0.120 1.00 0.00 H new ATOM 0 HA LYS A 15 2.833 -1.321 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.799 -1.892 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.710 -1.671 -0.685 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.185 -3.537 -0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.368 -3.728 1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.233 -4.206 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.049 -4.013 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.868 -6.387 -0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.551 -5.901 -0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.873 -7.316 1.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.645 -5.866 1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.960 -6.009 1.743 1.00 0.00 H new