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+ 178:sc= 0 (180deg=-0.00836) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.345 1.162 -2.797 1.00 0.00 N ATOM 62 CA PHE A 4 3.100 1.460 -3.417 1.00 0.00 C ATOM 63 C PHE A 4 2.047 1.537 -2.341 1.00 0.00 C ATOM 64 O PHE A 4 2.256 1.035 -1.219 1.00 0.00 O ATOM 65 CB PHE A 4 2.756 0.412 -4.495 1.00 0.00 C ATOM 66 CG PHE A 4 2.680 -1.013 -4.014 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.508 -1.516 -3.491 1.00 0.00 C ATOM 68 CD2 PHE A 4 3.780 -1.849 -4.101 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.427 -2.816 -3.060 1.00 0.00 C ATOM 70 CE2 PHE A 4 3.708 -3.155 -3.669 1.00 0.00 C ATOM 71 CZ PHE A 4 2.529 -3.641 -3.148 1.00 0.00 C ATOM 0 HA PHE A 4 3.153 2.419 -3.933 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.798 0.678 -4.942 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.504 0.471 -5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.640 -0.877 -3.419 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.705 -1.473 -4.512 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.501 -3.193 -2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.574 -3.797 -3.739 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.468 -4.665 -2.809 1.00 0.00 H new ATOM 81 N ARG A 5 0.958 2.163 -2.623 1.00 0.00 N ATOM 82 CA ARG A 5 -0.052 2.302 -1.634 1.00 0.00 C ATOM 83 C ARG A 5 -1.313 1.625 -2.111 1.00 0.00 C ATOM 84 O ARG A 5 -1.775 1.862 -3.227 1.00 0.00 O ATOM 85 CB ARG A 5 -0.259 3.777 -1.293 1.00 0.00 C ATOM 86 CG ARG A 5 -1.016 4.004 -0.013 1.00 0.00 C ATOM 87 CD ARG A 5 -0.939 5.443 0.432 1.00 0.00 C ATOM 88 NE ARG A 5 -1.454 5.601 1.796 1.00 0.00 N ATOM 89 CZ ARG A 5 -1.232 6.638 2.599 1.00 0.00 C ATOM 90 NH1 ARG A 5 -0.600 7.722 2.158 1.00 0.00 N ATOM 91 NH2 ARG A 5 -1.669 6.592 3.842 1.00 0.00 N ATOM 0 H ARG A 5 0.744 2.585 -3.527 1.00 0.00 H new ATOM 0 HA ARG A 5 0.253 1.812 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.714 4.263 -1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.795 4.258 -2.111 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.059 3.721 -0.152 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.612 3.359 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.095 5.786 0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.512 6.070 -0.251 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.035 4.847 2.162 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.278 7.767 1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.438 8.509 2.787 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.170 5.769 4.176 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.506 7.380 4.469 1.00 0.00 H new ATOM 105 N VAL A 6 -1.829 0.754 -1.297 1.00 0.00 N ATOM 106 CA VAL A 6 -2.989 -0.032 -1.635 1.00 0.00 C ATOM 107 C VAL A 6 -4.199 0.556 -0.962 1.00 0.00 C ATOM 108 O VAL A 6 -4.140 0.912 0.214 1.00 0.00 O ATOM 109 CB VAL A 6 -2.825 -1.510 -1.179 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.043 -2.343 -1.526 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.597 -2.125 -1.791 1.00 0.00 C ATOM 0 H VAL A 6 -1.456 0.563 -0.367 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.107 -0.016 -2.719 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.717 -1.500 -0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.890 -3.369 -1.191 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.921 -1.927 -1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.196 -2.332 -2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.503 -3.159 -1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.681 -2.100 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.716 -1.563 -1.482 1.00 0.00 H new ATOM 121 N CYS A 7 -5.267 0.688 -1.689 1.00 0.00 N ATOM 122 CA CYS A 7 -6.479 1.178 -1.126 1.00 0.00 C ATOM 123 C CYS A 7 -7.505 0.065 -1.034 1.00 0.00 C ATOM 124 O CYS A 7 -7.752 -0.680 -2.009 1.00 0.00 O ATOM 125 CB CYS A 7 -7.012 2.369 -1.919 1.00 0.00 C ATOM 126 SG CYS A 7 -5.894 3.820 -1.937 1.00 0.00 S ATOM 0 H CYS A 7 -5.319 0.460 -2.682 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.273 1.531 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.197 2.054 -2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.972 2.670 -1.500 1.00 0.00 H new ATOM 131 N TYR A 8 -8.055 -0.070 0.136 1.00 0.00 N ATOM 132 CA TYR A 8 -9.042 -1.054 0.445 1.00 0.00 C ATOM 133 C TYR A 8 -10.168 -0.387 1.208 1.00 0.00 C ATOM 134 O TYR A 8 -9.982 0.001 2.354 1.00 0.00 O ATOM 135 CB TYR A 8 -8.413 -2.153 1.319 1.00 0.00 C ATOM 136 CG TYR A 8 -9.360 -3.274 1.702 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.651 -4.299 0.816 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.959 -3.303 2.954 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.512 -5.315 1.165 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.815 -4.313 3.308 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.092 -5.317 2.413 1.00 0.00 C ATOM 142 OH TYR A 8 -11.954 -6.323 2.769 1.00 0.00 O ATOM 0 H TYR A 8 -7.818 0.526 0.929 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.425 -1.500 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.562 -2.579 0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.024 -1.697 2.229 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.195 -4.301 -0.163 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.747 -2.515 3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.731 -6.106 0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.270 -4.319 4.287 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.272 -6.173 3.684 1.00 0.00 H new ATOM 152 N ARG A 9 -11.295 -0.173 0.540 1.00 0.00 N ATOM 153 CA ARG A 9 -12.520 0.377 1.163 1.00 0.00 C ATOM 154 C ARG A 9 -12.330 1.792 1.721 1.00 0.00 C ATOM 155 O ARG A 9 -13.108 2.253 2.567 1.00 0.00 O ATOM 156 CB ARG A 9 -13.033 -0.562 2.268 1.00 0.00 C ATOM 157 CG ARG A 9 -13.512 -1.912 1.766 1.00 0.00 C ATOM 158 CD ARG A 9 -14.711 -1.766 0.848 1.00 0.00 C ATOM 159 NE ARG A 9 -15.821 -1.070 1.504 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.898 -0.582 0.882 1.00 0.00 C ATOM 161 NH1 ARG A 9 -17.059 -0.766 -0.430 1.00 0.00 N ATOM 162 NH2 ARG A 9 -17.820 0.072 1.576 1.00 0.00 N ATOM 0 H ARG A 9 -11.398 -0.373 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.262 0.448 0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.236 -0.719 2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.852 -0.072 2.795 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.703 -2.412 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.775 -2.545 2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.418 -1.218 -0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.042 -2.753 0.524 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.767 -0.948 2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.358 -1.281 -0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.883 -0.391 -0.900 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.705 0.201 2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.643 0.446 1.104 1.00 0.00 H new ATOM 176 N GLY A 10 -11.343 2.487 1.221 1.00 0.00 N ATOM 177 CA GLY A 10 -11.061 3.818 1.691 1.00 0.00 C ATOM 178 C GLY A 10 -9.769 3.870 2.455 1.00 0.00 C ATOM 179 O GLY A 10 -9.140 4.924 2.562 1.00 0.00 O ATOM 0 H GLY A 10 -10.719 2.153 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.011 4.501 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.876 4.160 2.329 1.00 0.00 H new ATOM 183 N ILE A 11 -9.354 2.735 2.975 1.00 0.00 N ATOM 184 CA ILE A 11 -8.125 2.640 3.715 1.00 0.00 C ATOM 185 C ILE A 11 -6.990 2.503 2.731 1.00 0.00 C ATOM 186 O ILE A 11 -6.918 1.520 2.005 1.00 0.00 O ATOM 187 CB ILE A 11 -8.077 1.400 4.692 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.183 1.424 5.770 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.710 1.274 5.352 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.566 1.051 5.284 1.00 0.00 C ATOM 0 H ILE A 11 -9.863 1.855 2.894 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.045 3.540 4.325 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.261 0.526 4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.901 0.742 6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.225 2.424 6.202 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.706 0.412 6.019 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.946 1.143 4.585 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.498 2.177 5.925 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.269 1.098 6.116 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.878 1.747 4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.549 0.039 4.881 1.00 0.00 H new ATOM 202 N CYS A 12 -6.146 3.478 2.666 1.00 0.00 N ATOM 203 CA CYS A 12 -5.015 3.396 1.794 1.00 0.00 C ATOM 204 C CYS A 12 -3.757 3.251 2.614 1.00 0.00 C ATOM 205 O CYS A 12 -3.334 4.183 3.296 1.00 0.00 O ATOM 206 CB CYS A 12 -4.928 4.598 0.863 1.00 0.00 C ATOM 207 SG CYS A 12 -6.378 4.824 -0.234 1.00 0.00 S ATOM 0 H CYS A 12 -6.215 4.342 3.204 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.132 2.517 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.801 5.498 1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.035 4.499 0.246 1.00 0.00 H new ATOM 212 N TYR A 13 -3.162 2.103 2.541 1.00 0.00 N ATOM 213 CA TYR A 13 -1.989 1.796 3.323 1.00 0.00 C ATOM 214 C TYR A 13 -0.778 1.585 2.440 1.00 0.00 C ATOM 215 O TYR A 13 -0.889 1.069 1.319 1.00 0.00 O ATOM 216 CB TYR A 13 -2.230 0.574 4.233 1.00 0.00 C ATOM 217 CG TYR A 13 -2.713 -0.684 3.521 1.00 0.00 C ATOM 218 CD1 TYR A 13 -4.069 -0.970 3.434 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.818 -1.590 2.956 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.524 -2.106 2.813 1.00 0.00 C ATOM 221 CE2 TYR A 13 -2.268 -2.734 2.326 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.622 -2.988 2.260 1.00 0.00 C ATOM 223 OH TYR A 13 -4.075 -4.124 1.644 1.00 0.00 O ATOM 0 H TYR A 13 -3.472 1.342 1.936 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.787 2.655 3.963 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.302 0.342 4.755 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.963 0.846 4.992 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.782 -0.283 3.865 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.757 -1.395 3.011 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.584 -2.307 2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.564 -3.426 1.888 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.313 -4.639 1.306 1.00 0.00 H new ATOM 233 N ARG A 14 0.357 2.017 2.920 1.00 0.00 N ATOM 234 CA ARG A 14 1.601 1.849 2.222 1.00 0.00 C ATOM 235 C ARG A 14 2.078 0.426 2.398 1.00 0.00 C ATOM 236 O ARG A 14 2.201 -0.064 3.532 1.00 0.00 O ATOM 237 CB ARG A 14 2.648 2.855 2.733 1.00 0.00 C ATOM 238 CG ARG A 14 4.051 2.664 2.163 1.00 0.00 C ATOM 239 CD ARG A 14 5.016 3.715 2.690 1.00 0.00 C ATOM 240 NE ARG A 14 6.400 3.484 2.237 1.00 0.00 N ATOM 241 CZ ARG A 14 7.278 4.450 1.881 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.919 5.733 1.913 1.00 0.00 N ATOM 243 NH2 ARG A 14 8.512 4.115 1.511 1.00 0.00 N ATOM 0 H ARG A 14 0.444 2.500 3.814 1.00 0.00 H new ATOM 0 HA ARG A 14 1.454 2.044 1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.309 3.863 2.495 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.700 2.784 3.819 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.417 1.670 2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.013 2.717 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.689 4.702 2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.988 3.716 3.780 1.00 0.00 H new ATOM 0 HE ARG A 14 6.722 2.517 2.188 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.977 5.992 2.207 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.586 6.456 1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.792 3.134 1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.178 4.839 1.242 1.00 0.00 H new ATOM 257 N LYS A 15 2.315 -0.233 1.306 1.00 0.00 N ATOM 258 CA LYS A 15 2.767 -1.585 1.316 1.00 0.00 C ATOM 259 C LYS A 15 4.113 -1.642 0.616 1.00 0.00 C ATOM 260 O LYS A 15 4.263 -1.146 -0.507 1.00 0.00 O ATOM 261 CB LYS A 15 1.727 -2.490 0.639 1.00 0.00 C ATOM 262 CG LYS A 15 2.065 -3.977 0.639 1.00 0.00 C ATOM 263 CD LYS A 15 0.950 -4.782 -0.019 1.00 0.00 C ATOM 264 CE LYS A 15 1.302 -6.259 -0.158 1.00 0.00 C ATOM 265 NZ LYS A 15 1.559 -6.925 1.138 1.00 0.00 N ATOM 0 H LYS A 15 2.198 0.160 0.372 1.00 0.00 H new ATOM 0 HA LYS A 15 2.888 -1.946 2.337 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.768 -2.351 1.138 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.600 -2.162 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.002 -4.142 0.107 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.214 -4.321 1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.038 -4.683 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.740 -4.367 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.487 -6.773 -0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.185 -6.357 -0.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.759 -7.933 0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.377 -6.479 1.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.722 -6.832 1.748 1.00 0.00 H new