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= -0.611 (180deg=-3.53!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.223 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 152:sc= -0.722 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.084 -2.851 14.209 1.00 0.00 N ATOM 79 CA CYS A 7 -3.890 -1.642 14.225 1.00 0.00 C ATOM 80 C CYS A 7 -5.116 -1.894 15.106 1.00 0.00 C ATOM 81 O CYS A 7 -5.282 -2.984 15.649 1.00 0.00 O ATOM 82 CB CYS A 7 -4.281 -1.203 12.813 1.00 0.00 C ATOM 83 SG CYS A 7 -2.922 -0.463 11.836 1.00 0.00 S ATOM 0 HA CYS A 7 -3.308 -0.819 14.641 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.669 -2.067 12.273 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.094 -0.480 12.884 1.00 0.00 H new ATOM 88 N LEU A 8 -5.946 -0.866 15.218 1.00 0.00 N ATOM 89 CA LEU A 8 -7.152 -0.962 16.022 1.00 0.00 C ATOM 90 C LEU A 8 -8.250 -1.646 15.205 1.00 0.00 C ATOM 91 O LEU A 8 -8.813 -2.652 15.633 1.00 0.00 O ATOM 92 CB LEU A 8 -7.550 0.414 16.556 1.00 0.00 C ATOM 93 CG LEU A 8 -8.896 0.489 17.281 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.928 -0.462 18.479 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.224 1.928 17.682 1.00 0.00 C ATOM 0 H LEU A 8 -5.806 0.037 14.765 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.976 -1.581 16.902 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.772 0.755 17.239 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.570 1.114 15.721 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.674 0.163 16.591 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.895 -0.389 18.976 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.773 -1.485 18.136 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.139 -0.191 19.180 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.185 1.953 18.195 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.448 2.306 18.347 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.273 2.552 16.790 1.00 0.00 H new ATOM 107 N ALA A 9 -8.525 -1.071 14.042 1.00 0.00 N ATOM 108 CA ALA A 9 -9.545 -1.612 13.162 1.00 0.00 C ATOM 109 C ALA A 9 -9.967 -0.538 12.157 1.00 0.00 C ATOM 110 O ALA A 9 -10.818 0.298 12.457 1.00 0.00 O ATOM 111 CB ALA A 9 -10.721 -2.123 13.997 1.00 0.00 C ATOM 0 H ALA A 9 -8.058 -0.235 13.690 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.155 -2.458 12.596 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.487 -2.529 13.336 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.374 -2.904 14.674 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.141 -1.300 14.576 1.00 0.00 H new ATOM 117 N GLY A 10 -9.353 -0.596 10.985 1.00 0.00 N ATOM 118 CA GLY A 10 -9.653 0.362 9.934 1.00 0.00 C ATOM 119 C GLY A 10 -8.397 1.128 9.514 1.00 0.00 C ATOM 120 O GLY A 10 -8.207 1.417 8.333 1.00 0.00 O ATOM 0 H GLY A 10 -8.649 -1.292 10.739 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.071 -0.158 9.072 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.411 1.063 10.282 1.00 0.00 H new ATOM 124 N TYR A 11 -7.573 1.437 10.504 1.00 0.00 N ATOM 125 CA TYR A 11 -6.341 2.164 10.253 1.00 0.00 C ATOM 126 C TYR A 11 -5.440 1.399 9.281 1.00 0.00 C ATOM 127 O TYR A 11 -5.531 0.176 9.177 1.00 0.00 O ATOM 128 CB TYR A 11 -5.633 2.276 11.605 1.00 0.00 C ATOM 129 CG TYR A 11 -6.367 3.152 12.622 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.315 4.527 12.513 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.083 2.567 13.647 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.005 5.351 13.470 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.775 3.392 14.604 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.701 4.744 14.468 1.00 0.00 C ATOM 135 OH TYR A 11 -8.354 5.522 15.372 1.00 0.00 O ATOM 0 H TYR A 11 -7.735 1.197 11.482 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.554 3.137 9.811 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.511 1.277 12.023 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.633 2.680 11.447 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.757 4.984 11.710 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.124 1.491 13.731 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.971 6.428 13.397 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.339 2.948 15.411 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.809 4.952 16.026 1.00 0.00 H new ATOM 145 N MET A 12 -4.592 2.150 8.594 1.00 0.00 N ATOM 146 CA MET A 12 -3.676 1.558 7.634 1.00 0.00 C ATOM 147 C MET A 12 -2.226 1.687 8.107 1.00 0.00 C ATOM 148 O MET A 12 -1.924 2.502 8.977 1.00 0.00 O ATOM 149 CB MET A 12 -3.835 2.252 6.281 1.00 0.00 C ATOM 150 CG MET A 12 -3.919 3.770 6.450 1.00 0.00 C ATOM 151 SD MET A 12 -3.884 4.567 4.853 1.00 0.00 S ATOM 152 CE MET A 12 -3.568 6.250 5.352 1.00 0.00 C ATOM 0 H MET A 12 -4.520 3.164 8.683 1.00 0.00 H new ATOM 0 HA MET A 12 -3.914 0.499 7.539 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.992 2.000 5.638 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.734 1.887 5.785 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.835 4.035 6.977 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.087 4.123 7.060 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.348 6.900 4.956 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.562 6.312 6.440 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.600 6.568 4.965 1.00 0.00 H new ATOM 162 N ARG A 13 -1.369 0.869 7.514 1.00 0.00 N ATOM 163 CA ARG A 13 0.041 0.880 7.864 1.00 0.00 C ATOM 164 C ARG A 13 0.846 1.627 6.799 1.00 0.00 C ATOM 165 O ARG A 13 1.089 1.097 5.715 1.00 0.00 O ATOM 166 CB ARG A 13 0.586 -0.543 8.002 1.00 0.00 C ATOM 167 CG ARG A 13 -0.070 -1.269 9.178 1.00 0.00 C ATOM 168 CD ARG A 13 0.806 -1.186 10.430 1.00 0.00 C ATOM 169 NE ARG A 13 1.171 -2.547 10.883 1.00 0.00 N ATOM 170 CZ ARG A 13 2.229 -3.231 10.427 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.032 -2.687 9.503 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.484 -4.461 10.895 1.00 0.00 N ATOM 0 H ARG A 13 -1.624 0.194 6.793 1.00 0.00 H new ATOM 0 HA ARG A 13 0.141 1.389 8.823 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.404 -1.097 7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.666 -0.510 8.147 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.046 -0.829 9.383 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.239 -2.314 8.917 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.707 -0.611 10.216 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.273 -0.661 11.223 1.00 0.00 H new ATOM 0 HE ARG A 13 0.581 -2.992 11.586 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.838 -1.751 9.146 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.837 -3.208 9.156 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.873 -4.876 11.598 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.289 -4.982 10.548 1.00 0.00 H new ATOM 186 N THR A 14 1.238 2.844 7.144 1.00 0.00 N ATOM 187 CA THR A 14 2.010 3.669 6.230 1.00 0.00 C ATOM 188 C THR A 14 3.364 3.018 5.940 1.00 0.00 C ATOM 189 O THR A 14 3.559 1.834 6.209 1.00 0.00 O ATOM 190 CB THR A 14 2.126 5.067 6.839 1.00 0.00 C ATOM 191 OG1 THR A 14 3.004 4.891 7.948 1.00 0.00 O ATOM 192 CG2 THR A 14 0.817 5.542 7.472 1.00 0.00 C ATOM 0 H THR A 14 1.036 3.279 8.044 1.00 0.00 H new ATOM 0 HA THR A 14 1.514 3.760 5.263 1.00 0.00 H new ATOM 0 HB THR A 14 2.433 5.774 6.068 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.136 5.750 8.400 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.955 6.540 7.889 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.035 5.571 6.713 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.526 4.854 8.266 1.00 0.00 H new ATOM 200 N ALA A 15 4.265 3.821 5.392 1.00 0.00 N ATOM 201 CA ALA A 15 5.595 3.338 5.061 1.00 0.00 C ATOM 202 C ALA A 15 6.516 3.529 6.268 1.00 0.00 C ATOM 203 O ALA A 15 7.731 3.364 6.159 1.00 0.00 O ATOM 204 CB ALA A 15 6.107 4.065 3.816 1.00 0.00 C ATOM 0 H ALA A 15 4.100 4.803 5.169 1.00 0.00 H new ATOM 0 HA ALA A 15 5.571 2.273 4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.105 3.703 3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.433 3.874 2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.148 5.137 4.012 1.00 0.00 H new ATOM 210 N ASP A 16 5.904 3.875 7.391 1.00 0.00 N ATOM 211 CA ASP A 16 6.654 4.090 8.617 1.00 0.00 C ATOM 212 C ASP A 16 6.266 3.021 9.641 1.00 0.00 C ATOM 213 O ASP A 16 7.003 2.774 10.594 1.00 0.00 O ATOM 214 CB ASP A 16 6.341 5.460 9.222 1.00 0.00 C ATOM 215 CG ASP A 16 7.296 6.582 8.810 1.00 0.00 C ATOM 216 OD1 ASP A 16 7.068 7.150 7.720 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.233 6.847 9.594 1.00 0.00 O ATOM 0 H ASP A 16 4.897 4.012 7.478 1.00 0.00 H new ATOM 0 HA ASP A 16 7.716 4.037 8.376 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.328 5.743 8.938 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.354 5.372 10.308 1.00 0.00 H new ATOM 222 N GLY A 17 5.110 2.417 9.409 1.00 0.00 N ATOM 223 CA GLY A 17 4.616 1.381 10.299 1.00 0.00 C ATOM 224 C GLY A 17 3.616 1.955 11.307 1.00 0.00 C ATOM 225 O GLY A 17 3.115 1.234 12.169 1.00 0.00 O ATOM 0 H GLY A 17 4.501 2.625 8.617 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.139 0.593 9.716 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.451 0.924 10.830 1.00 0.00 H new ATOM 229 N ARG A 18 3.357 3.246 11.165 1.00 0.00 N ATOM 230 CA ARG A 18 2.427 3.925 12.051 1.00 0.00 C ATOM 231 C ARG A 18 0.994 3.765 11.540 1.00 0.00 C ATOM 232 O ARG A 18 0.641 4.304 10.492 1.00 0.00 O ATOM 233 CB ARG A 18 2.758 5.415 12.162 1.00 0.00 C ATOM 234 CG ARG A 18 4.218 5.623 12.571 1.00 0.00 C ATOM 235 CD ARG A 18 4.463 7.067 13.013 1.00 0.00 C ATOM 236 NE ARG A 18 5.161 7.812 11.942 1.00 0.00 N ATOM 237 CZ ARG A 18 5.579 9.080 12.059 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.371 9.752 13.200 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.204 9.677 11.035 1.00 0.00 N ATOM 0 H ARG A 18 3.775 3.840 10.449 1.00 0.00 H new ATOM 0 HA ARG A 18 2.518 3.470 13.037 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.571 5.905 11.206 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.101 5.884 12.895 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.472 4.942 13.383 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.872 5.379 11.734 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.514 7.551 13.245 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.060 7.081 13.925 1.00 0.00 H new ATOM 0 HE ARG A 18 5.335 7.331 11.060 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.895 9.298 13.979 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.689 10.717 13.289 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.362 9.166 10.166 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.522 10.642 11.124 1.00 0.00 H new ATOM 253 N CYS A 19 0.207 3.022 12.305 1.00 0.00 N ATOM 254 CA CYS A 19 -1.181 2.785 11.942 1.00 0.00 C ATOM 255 C CYS A 19 -1.864 4.139 11.741 1.00 0.00 C ATOM 256 O CYS A 19 -2.206 4.815 12.709 1.00 0.00 O ATOM 257 CB CYS A 19 -1.900 1.931 12.988 1.00 0.00 C ATOM 258 SG CYS A 19 -1.356 0.186 13.062 1.00 0.00 S ATOM 0 H CYS A 19 0.503 2.577 13.174 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.225 2.217 11.013 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.754 2.384 13.969 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.970 1.955 12.782 1.00 0.00 H new ATOM 263 N LYS A 20 -2.042 4.494 10.477 1.00 0.00 N ATOM 264 CA LYS A 20 -2.680 5.754 10.136 1.00 0.00 C ATOM 265 C LYS A 20 -4.166 5.512 9.866 1.00 0.00 C ATOM 266 O LYS A 20 -4.600 4.368 9.741 1.00 0.00 O ATOM 267 CB LYS A 20 -1.946 6.430 8.976 1.00 0.00 C ATOM 268 CG LYS A 20 -1.009 7.527 9.485 1.00 0.00 C ATOM 269 CD LYS A 20 -0.840 8.632 8.441 1.00 0.00 C ATOM 270 CE LYS A 20 0.388 9.492 8.746 1.00 0.00 C ATOM 271 NZ LYS A 20 0.436 10.665 7.844 1.00 0.00 N ATOM 0 H LYS A 20 -1.755 3.931 9.676 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.617 6.451 10.972 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.374 5.687 8.421 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.670 6.858 8.283 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.407 7.951 10.407 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.037 7.097 9.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.741 8.189 7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.732 9.259 8.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.358 9.825 9.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.294 8.898 8.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.275 11.238 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.487 10.342 6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.420 11.240 7.976 1.00 0.00 H new ATOM 285 N PRO A 21 -4.925 6.637 9.782 1.00 0.00 N ATOM 286 CA PRO A 21 -6.353 6.558 9.526 1.00 0.00 C ATOM 287 C PRO A 21 -6.631 6.219 8.060 1.00 0.00 C ATOM 288 O PRO A 21 -5.904 6.658 7.170 1.00 0.00 O ATOM 289 CB PRO A 21 -6.901 7.917 9.935 1.00 0.00 C ATOM 290 CG PRO A 21 -5.707 8.856 9.965 1.00 0.00 C ATOM 291 CD PRO A 21 -4.445 8.009 9.925 1.00 0.00 C ATOM 0 HA PRO A 21 -6.837 5.760 10.089 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.653 8.264 9.226 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.382 7.866 10.912 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.736 9.537 9.115 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.726 9.469 10.866 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.803 8.293 9.091 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.857 8.130 10.835 1.00 0.00 H new ATOM 299 N THR A 22 -7.684 5.442 7.856 1.00 0.00 N ATOM 300 CA THR A 22 -8.066 5.038 6.514 1.00 0.00 C ATOM 301 C THR A 22 -9.426 5.633 6.145 1.00 0.00 C ATOM 302 O THR A 22 -9.991 5.304 5.102 1.00 0.00 O ATOM 303 CB THR A 22 -8.035 3.510 6.452 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.832 3.160 7.133 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.823 2.985 5.030 1.00 0.00 C ATOM 0 H THR A 22 -8.285 5.081 8.597 1.00 0.00 H new ATOM 0 HA THR A 22 -7.366 5.422 5.772 1.00 0.00 H new ATOM 0 HB THR A 22 -8.968 3.112 6.851 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.929 2.270 7.531 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.809 1.895 5.043 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.635 3.330 4.390 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.874 3.355 4.643 1.00 0.00 H new