USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -124:sc=-0.00975 (180deg=-2.27!) USER MOD Single : A 14 THR OG1 : rot 125:sc= -1.15 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 141:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.098 -2.692 14.536 1.00 0.00 N ATOM 79 CA CYS A 7 -3.950 -1.519 14.443 1.00 0.00 C ATOM 80 C CYS A 7 -5.197 -1.763 15.296 1.00 0.00 C ATOM 81 O CYS A 7 -5.353 -2.832 15.882 1.00 0.00 O ATOM 82 CB CYS A 7 -4.307 -1.192 12.991 1.00 0.00 C ATOM 83 SG CYS A 7 -2.885 -0.724 11.939 1.00 0.00 S ATOM 0 HA CYS A 7 -3.416 -0.648 14.822 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.799 -2.058 12.548 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.030 -0.377 12.984 1.00 0.00 H new ATOM 88 N LEU A 8 -6.052 -0.752 15.338 1.00 0.00 N ATOM 89 CA LEU A 8 -7.281 -0.842 16.109 1.00 0.00 C ATOM 90 C LEU A 8 -8.335 -1.597 15.296 1.00 0.00 C ATOM 91 O LEU A 8 -8.887 -2.592 15.761 1.00 0.00 O ATOM 92 CB LEU A 8 -7.733 0.547 16.562 1.00 0.00 C ATOM 93 CG LEU A 8 -9.104 0.621 17.236 1.00 0.00 C ATOM 94 CD1 LEU A 8 -9.143 -0.246 18.496 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.497 2.071 17.525 1.00 0.00 C ATOM 0 H LEU A 8 -5.918 0.134 14.851 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.115 -1.412 17.023 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.989 0.942 17.254 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.742 1.205 15.693 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.845 0.219 16.545 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -10.129 -0.175 18.956 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.940 -1.283 18.230 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.388 0.102 19.201 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.476 2.094 18.004 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.758 2.523 18.187 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.537 2.630 16.590 1.00 0.00 H new ATOM 107 N ALA A 9 -8.580 -1.094 14.095 1.00 0.00 N ATOM 108 CA ALA A 9 -9.558 -1.708 13.213 1.00 0.00 C ATOM 109 C ALA A 9 -9.960 -0.707 12.129 1.00 0.00 C ATOM 110 O ALA A 9 -10.822 0.143 12.352 1.00 0.00 O ATOM 111 CB ALA A 9 -10.756 -2.191 14.033 1.00 0.00 C ATOM 0 H ALA A 9 -8.119 -0.269 13.712 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.131 -2.579 12.716 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.489 -2.651 13.370 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.422 -2.923 14.769 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.212 -1.344 14.545 1.00 0.00 H new ATOM 117 N GLY A 10 -9.318 -0.839 10.977 1.00 0.00 N ATOM 118 CA GLY A 10 -9.598 0.044 9.858 1.00 0.00 C ATOM 119 C GLY A 10 -8.347 0.820 9.445 1.00 0.00 C ATOM 120 O GLY A 10 -8.069 0.972 8.256 1.00 0.00 O ATOM 0 H GLY A 10 -8.604 -1.545 10.795 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.964 -0.539 9.013 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.390 0.742 10.130 1.00 0.00 H new ATOM 124 N TYR A 11 -7.623 1.291 10.450 1.00 0.00 N ATOM 125 CA TYR A 11 -6.407 2.048 10.207 1.00 0.00 C ATOM 126 C TYR A 11 -5.451 1.272 9.298 1.00 0.00 C ATOM 127 O TYR A 11 -5.511 0.045 9.230 1.00 0.00 O ATOM 128 CB TYR A 11 -5.749 2.241 11.574 1.00 0.00 C ATOM 129 CG TYR A 11 -6.527 3.162 12.515 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.507 2.642 13.335 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.248 4.514 12.544 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.240 3.509 14.220 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.981 5.380 13.430 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.941 4.836 14.224 1.00 0.00 C ATOM 135 OH TYR A 11 -8.632 5.655 15.061 1.00 0.00 O ATOM 0 H TYR A 11 -7.856 1.163 11.435 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.636 2.994 9.717 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.632 1.267 12.050 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.748 2.648 11.430 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.724 1.584 13.313 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.481 4.921 11.903 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.010 3.115 14.866 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.773 6.439 13.463 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.311 6.575 14.957 1.00 0.00 H new ATOM 145 N MET A 12 -4.590 2.019 8.623 1.00 0.00 N ATOM 146 CA MET A 12 -3.621 1.417 7.722 1.00 0.00 C ATOM 147 C MET A 12 -2.192 1.689 8.192 1.00 0.00 C ATOM 148 O MET A 12 -1.957 2.599 8.986 1.00 0.00 O ATOM 149 CB MET A 12 -3.813 1.984 6.314 1.00 0.00 C ATOM 150 CG MET A 12 -3.985 3.504 6.353 1.00 0.00 C ATOM 151 SD MET A 12 -4.105 4.149 4.693 1.00 0.00 S ATOM 152 CE MET A 12 -3.736 5.868 5.001 1.00 0.00 C ATOM 0 H MET A 12 -4.543 3.036 8.682 1.00 0.00 H new ATOM 0 HA MET A 12 -3.781 0.339 7.714 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.953 1.728 5.695 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.687 1.527 5.850 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.881 3.762 6.918 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.140 3.960 6.869 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.550 6.488 4.624 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.623 6.029 6.073 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.810 6.138 4.494 1.00 0.00 H new ATOM 162 N ARG A 13 -1.272 0.883 7.682 1.00 0.00 N ATOM 163 CA ARG A 13 0.129 1.025 8.039 1.00 0.00 C ATOM 164 C ARG A 13 0.885 1.767 6.935 1.00 0.00 C ATOM 165 O ARG A 13 1.158 1.201 5.877 1.00 0.00 O ATOM 166 CB ARG A 13 0.781 -0.340 8.266 1.00 0.00 C ATOM 167 CG ARG A 13 1.827 -0.270 9.381 1.00 0.00 C ATOM 168 CD ARG A 13 1.271 -0.834 10.690 1.00 0.00 C ATOM 169 NE ARG A 13 2.018 -2.053 11.074 1.00 0.00 N ATOM 170 CZ ARG A 13 2.145 -2.490 12.334 1.00 0.00 C ATOM 171 NH1 ARG A 13 1.577 -1.811 13.339 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.841 -3.607 12.588 1.00 0.00 N ATOM 0 H ARG A 13 -1.470 0.129 7.024 1.00 0.00 H new ATOM 0 HA ARG A 13 0.179 1.597 8.966 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.017 -1.073 8.525 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.250 -0.681 7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.715 -0.830 9.087 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.137 0.764 9.529 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.348 -0.086 11.479 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.213 -1.067 10.574 1.00 0.00 H new ATOM 0 HE ARG A 13 2.464 -2.594 10.333 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.048 -0.961 13.145 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.674 -2.144 14.298 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.274 -4.124 11.822 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.938 -3.940 13.547 1.00 0.00 H new ATOM 186 N THR A 14 1.203 3.022 7.218 1.00 0.00 N ATOM 187 CA THR A 14 1.921 3.846 6.262 1.00 0.00 C ATOM 188 C THR A 14 3.248 3.187 5.882 1.00 0.00 C ATOM 189 O THR A 14 3.417 1.980 6.046 1.00 0.00 O ATOM 190 CB THR A 14 2.086 5.240 6.870 1.00 0.00 C ATOM 191 OG1 THR A 14 2.984 5.041 7.959 1.00 0.00 O ATOM 192 CG2 THR A 14 0.803 5.746 7.531 1.00 0.00 C ATOM 0 H THR A 14 0.976 3.488 8.097 1.00 0.00 H new ATOM 0 HA THR A 14 1.366 3.947 5.330 1.00 0.00 H new ATOM 0 HB THR A 14 2.394 5.940 6.093 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.752 5.642 7.863 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.975 6.739 7.946 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.007 5.796 6.789 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.512 5.064 8.330 1.00 0.00 H new ATOM 200 N ALA A 15 4.159 4.011 5.381 1.00 0.00 N ATOM 201 CA ALA A 15 5.466 3.523 4.975 1.00 0.00 C ATOM 202 C ALA A 15 6.431 3.621 6.158 1.00 0.00 C ATOM 203 O ALA A 15 7.636 3.430 5.999 1.00 0.00 O ATOM 204 CB ALA A 15 5.952 4.315 3.759 1.00 0.00 C ATOM 0 H ALA A 15 4.017 5.012 5.248 1.00 0.00 H new ATOM 0 HA ALA A 15 5.410 2.475 4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.932 3.949 3.455 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.247 4.190 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.024 5.371 4.018 1.00 0.00 H new ATOM 210 N ASP A 16 5.865 3.919 7.318 1.00 0.00 N ATOM 211 CA ASP A 16 6.659 4.045 8.528 1.00 0.00 C ATOM 212 C ASP A 16 6.272 2.933 9.505 1.00 0.00 C ATOM 213 O ASP A 16 7.016 2.633 10.437 1.00 0.00 O ATOM 214 CB ASP A 16 6.406 5.388 9.216 1.00 0.00 C ATOM 215 CG ASP A 16 7.659 6.092 9.739 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.341 6.729 8.907 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.907 5.979 10.959 1.00 0.00 O ATOM 0 H ASP A 16 4.865 4.077 7.446 1.00 0.00 H new ATOM 0 HA ASP A 16 7.711 3.975 8.250 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.902 6.051 8.512 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.722 5.229 10.050 1.00 0.00 H new ATOM 222 N GLY A 17 5.107 2.351 9.258 1.00 0.00 N ATOM 223 CA GLY A 17 4.611 1.280 10.105 1.00 0.00 C ATOM 224 C GLY A 17 3.621 1.814 11.142 1.00 0.00 C ATOM 225 O GLY A 17 3.139 1.064 11.990 1.00 0.00 O ATOM 0 H GLY A 17 4.493 2.601 8.483 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.126 0.521 9.491 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.446 0.795 10.610 1.00 0.00 H new ATOM 229 N ARG A 18 3.346 3.106 11.040 1.00 0.00 N ATOM 230 CA ARG A 18 2.421 3.750 11.957 1.00 0.00 C ATOM 231 C ARG A 18 0.983 3.587 11.461 1.00 0.00 C ATOM 232 O ARG A 18 0.641 4.049 10.374 1.00 0.00 O ATOM 233 CB ARG A 18 2.738 5.239 12.103 1.00 0.00 C ATOM 234 CG ARG A 18 2.222 6.030 10.899 1.00 0.00 C ATOM 235 CD ARG A 18 3.001 7.336 10.726 1.00 0.00 C ATOM 236 NE ARG A 18 2.653 8.280 11.812 1.00 0.00 N ATOM 237 CZ ARG A 18 3.369 9.371 12.117 1.00 0.00 C ATOM 238 NH1 ARG A 18 4.477 9.661 11.421 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.978 10.171 13.118 1.00 0.00 N ATOM 0 H ARG A 18 3.748 3.725 10.336 1.00 0.00 H new ATOM 0 HA ARG A 18 2.530 3.270 12.930 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.284 5.623 13.017 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.815 5.378 12.199 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.313 5.426 9.996 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.162 6.249 11.030 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.072 7.135 10.737 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.771 7.781 9.758 1.00 0.00 H new ATOM 0 HE ARG A 18 1.816 8.088 12.362 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.775 9.051 10.659 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.022 10.491 11.653 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.135 9.950 13.648 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.523 11.001 13.350 1.00 0.00 H new ATOM 253 N CYS A 19 0.179 2.928 12.284 1.00 0.00 N ATOM 254 CA CYS A 19 -1.214 2.697 11.942 1.00 0.00 C ATOM 255 C CYS A 19 -1.911 4.053 11.826 1.00 0.00 C ATOM 256 O CYS A 19 -2.277 4.657 12.834 1.00 0.00 O ATOM 257 CB CYS A 19 -1.902 1.786 12.961 1.00 0.00 C ATOM 258 SG CYS A 19 -1.265 0.072 13.012 1.00 0.00 S ATOM 0 H CYS A 19 0.466 2.547 13.186 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.276 2.176 10.987 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.796 2.228 13.952 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.969 1.756 12.738 1.00 0.00 H new ATOM 263 N LYS A 20 -2.076 4.494 10.587 1.00 0.00 N ATOM 264 CA LYS A 20 -2.722 5.768 10.325 1.00 0.00 C ATOM 265 C LYS A 20 -4.184 5.524 9.943 1.00 0.00 C ATOM 266 O LYS A 20 -4.590 4.384 9.724 1.00 0.00 O ATOM 267 CB LYS A 20 -1.938 6.562 9.279 1.00 0.00 C ATOM 268 CG LYS A 20 -1.258 7.779 9.910 1.00 0.00 C ATOM 269 CD LYS A 20 -0.759 8.747 8.836 1.00 0.00 C ATOM 270 CE LYS A 20 -1.114 10.192 9.193 1.00 0.00 C ATOM 271 NZ LYS A 20 -1.652 10.901 8.010 1.00 0.00 N ATOM 0 H LYS A 20 -1.773 3.991 9.753 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.725 6.385 11.223 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.187 5.920 8.818 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.610 6.888 8.485 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.960 8.291 10.568 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.421 7.453 10.528 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.321 8.650 8.728 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.200 8.487 7.874 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.850 10.204 9.997 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.229 10.709 9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.888 11.880 8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.938 10.906 7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.509 10.416 7.674 1.00 0.00 H new ATOM 285 N PRO A 21 -4.953 6.644 9.874 1.00 0.00 N ATOM 286 CA PRO A 21 -6.360 6.564 9.522 1.00 0.00 C ATOM 287 C PRO A 21 -6.537 6.307 8.024 1.00 0.00 C ATOM 288 O PRO A 21 -5.761 6.803 7.209 1.00 0.00 O ATOM 289 CB PRO A 21 -6.954 7.889 9.972 1.00 0.00 C ATOM 290 CG PRO A 21 -5.779 8.839 10.132 1.00 0.00 C ATOM 291 CD PRO A 21 -4.505 8.010 10.127 1.00 0.00 C ATOM 0 HA PRO A 21 -6.868 5.730 10.006 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.665 8.268 9.238 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.495 7.776 10.911 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.764 9.567 9.321 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.866 9.400 11.063 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.815 8.350 9.355 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.980 8.085 11.079 1.00 0.00 H new ATOM 299 N THR A 22 -7.564 5.532 7.707 1.00 0.00 N ATOM 300 CA THR A 22 -7.854 5.203 6.321 1.00 0.00 C ATOM 301 C THR A 22 -8.791 6.246 5.710 1.00 0.00 C ATOM 302 O THR A 22 -9.269 6.076 4.589 1.00 0.00 O ATOM 303 CB THR A 22 -8.416 3.781 6.281 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.555 3.042 7.142 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.234 3.118 4.913 1.00 0.00 C ATOM 0 H THR A 22 -8.206 5.122 8.386 1.00 0.00 H new ATOM 0 HA THR A 22 -6.951 5.228 5.711 1.00 0.00 H new ATOM 0 HB THR A 22 -9.475 3.803 6.536 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.084 2.405 7.666 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.650 2.111 4.939 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.750 3.704 4.153 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.172 3.066 4.672 1.00 0.00 H new