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 -117:sc= -0.0394 (180deg=-3.06!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.196 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -1:sc= -5! USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.002 -2.707 14.345 1.00 0.00 N ATOM 79 CA CYS A 7 -3.848 -1.527 14.304 1.00 0.00 C ATOM 80 C CYS A 7 -5.080 -1.788 15.172 1.00 0.00 C ATOM 81 O CYS A 7 -5.241 -2.879 15.715 1.00 0.00 O ATOM 82 CB CYS A 7 -4.228 -1.154 12.870 1.00 0.00 C ATOM 83 SG CYS A 7 -2.835 -0.586 11.828 1.00 0.00 S ATOM 0 HA CYS A 7 -3.302 -0.671 14.700 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.689 -2.020 12.395 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.983 -0.368 12.902 1.00 0.00 H new ATOM 88 N LEU A 8 -5.918 -0.766 15.275 1.00 0.00 N ATOM 89 CA LEU A 8 -7.132 -0.872 16.068 1.00 0.00 C ATOM 90 C LEU A 8 -8.213 -1.575 15.247 1.00 0.00 C ATOM 91 O LEU A 8 -8.768 -2.584 15.678 1.00 0.00 O ATOM 92 CB LEU A 8 -7.552 0.505 16.589 1.00 0.00 C ATOM 93 CG LEU A 8 -8.907 0.568 17.297 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.919 -0.324 18.540 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.286 2.014 17.625 1.00 0.00 C ATOM 0 H LEU A 8 -5.781 0.138 14.823 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.957 -1.483 16.953 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.787 0.860 17.279 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.570 1.200 15.749 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.666 0.182 16.617 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.894 -0.260 19.024 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.725 -1.356 18.249 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.147 0.008 19.234 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.253 2.032 18.128 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.530 2.449 18.278 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.346 2.593 16.703 1.00 0.00 H new ATOM 107 N ALA A 9 -8.481 -1.014 14.077 1.00 0.00 N ATOM 108 CA ALA A 9 -9.486 -1.576 13.190 1.00 0.00 C ATOM 109 C ALA A 9 -9.902 -0.520 12.164 1.00 0.00 C ATOM 110 O ALA A 9 -10.698 0.367 12.469 1.00 0.00 O ATOM 111 CB ALA A 9 -10.669 -2.083 14.017 1.00 0.00 C ATOM 0 H ALA A 9 -8.020 -0.176 13.722 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.082 -2.427 12.642 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.423 -2.505 13.353 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.326 -2.851 14.710 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.102 -1.255 14.578 1.00 0.00 H new ATOM 117 N GLY A 10 -9.345 -0.649 10.969 1.00 0.00 N ATOM 118 CA GLY A 10 -9.648 0.283 9.897 1.00 0.00 C ATOM 119 C GLY A 10 -8.399 1.059 9.475 1.00 0.00 C ATOM 120 O GLY A 10 -8.188 1.308 8.289 1.00 0.00 O ATOM 0 H GLY A 10 -8.685 -1.386 10.720 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.050 -0.260 9.041 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.420 0.980 10.223 1.00 0.00 H new ATOM 124 N TYR A 11 -7.602 1.420 10.470 1.00 0.00 N ATOM 125 CA TYR A 11 -6.378 2.162 10.218 1.00 0.00 C ATOM 126 C TYR A 11 -5.459 1.397 9.264 1.00 0.00 C ATOM 127 O TYR A 11 -5.551 0.175 9.153 1.00 0.00 O ATOM 128 CB TYR A 11 -5.682 2.304 11.573 1.00 0.00 C ATOM 129 CG TYR A 11 -6.433 3.192 12.568 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.455 4.561 12.390 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.086 2.625 13.643 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.160 5.397 13.326 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.793 3.461 14.579 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.794 4.806 14.375 1.00 0.00 C ATOM 135 OH TYR A 11 -8.460 5.596 15.259 1.00 0.00 O ATOM 0 H TYR A 11 -7.780 1.212 11.453 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.602 3.126 9.761 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.554 1.314 12.010 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.684 2.714 11.416 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.943 5.005 11.549 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.067 1.554 13.783 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.185 6.469 13.199 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.310 3.030 15.423 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.865 5.038 15.955 1.00 0.00 H new ATOM 145 N MET A 12 -4.593 2.147 8.598 1.00 0.00 N ATOM 146 CA MET A 12 -3.658 1.554 7.658 1.00 0.00 C ATOM 147 C MET A 12 -2.215 1.731 8.134 1.00 0.00 C ATOM 148 O MET A 12 -1.943 2.545 9.014 1.00 0.00 O ATOM 149 CB MET A 12 -3.827 2.213 6.287 1.00 0.00 C ATOM 150 CG MET A 12 -3.717 3.735 6.393 1.00 0.00 C ATOM 151 SD MET A 12 -3.681 4.460 4.762 1.00 0.00 S ATOM 152 CE MET A 12 -3.484 6.181 5.191 1.00 0.00 C ATOM 0 H MET A 12 -4.520 3.160 8.691 1.00 0.00 H new ATOM 0 HA MET A 12 -3.869 0.487 7.588 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.067 1.837 5.602 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.796 1.943 5.867 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.562 4.130 6.957 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.814 4.005 6.940 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.353 6.743 4.850 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.391 6.278 6.273 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.587 6.575 4.713 1.00 0.00 H new ATOM 162 N ARG A 13 -1.327 0.952 7.532 1.00 0.00 N ATOM 163 CA ARG A 13 0.081 1.010 7.885 1.00 0.00 C ATOM 164 C ARG A 13 0.862 1.788 6.825 1.00 0.00 C ATOM 165 O ARG A 13 1.111 1.279 5.733 1.00 0.00 O ATOM 166 CB ARG A 13 0.674 -0.394 8.018 1.00 0.00 C ATOM 167 CG ARG A 13 2.203 -0.347 8.003 1.00 0.00 C ATOM 168 CD ARG A 13 2.759 -0.967 6.720 1.00 0.00 C ATOM 169 NE ARG A 13 3.913 -1.837 7.036 1.00 0.00 N ATOM 170 CZ ARG A 13 4.368 -2.805 6.229 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.770 -3.032 5.052 1.00 0.00 N ATOM 172 NH2 ARG A 13 5.422 -3.545 6.598 1.00 0.00 N ATOM 0 H ARG A 13 -1.556 0.277 6.802 1.00 0.00 H new ATOM 0 HA ARG A 13 0.161 1.518 8.846 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.330 -0.852 8.945 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.318 -1.022 7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.539 0.686 8.087 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.595 -0.881 8.869 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.983 -1.546 6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.064 -0.181 6.029 1.00 0.00 H new ATOM 0 HE ARG A 13 4.393 -1.691 7.924 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.968 -2.468 4.770 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.116 -3.769 4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.878 -3.372 7.494 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.768 -4.282 5.983 1.00 0.00 H new ATOM 186 N THR A 14 1.229 3.011 7.183 1.00 0.00 N ATOM 187 CA THR A 14 1.977 3.864 6.276 1.00 0.00 C ATOM 188 C THR A 14 3.304 3.204 5.896 1.00 0.00 C ATOM 189 O THR A 14 3.446 1.986 5.993 1.00 0.00 O ATOM 190 CB THR A 14 2.147 5.230 6.943 1.00 0.00 C ATOM 191 OG1 THR A 14 3.020 4.974 8.040 1.00 0.00 O ATOM 192 CG2 THR A 14 0.856 5.724 7.600 1.00 0.00 C ATOM 0 H THR A 14 1.022 3.431 8.089 1.00 0.00 H new ATOM 0 HA THR A 14 1.442 4.009 5.338 1.00 0.00 H new ATOM 0 HB THR A 14 2.479 5.958 6.203 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.186 5.808 8.528 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.031 6.697 8.059 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.075 5.814 6.845 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.542 5.014 8.365 1.00 0.00 H new ATOM 200 N ALA A 15 4.243 4.037 5.472 1.00 0.00 N ATOM 201 CA ALA A 15 5.553 3.550 5.077 1.00 0.00 C ATOM 202 C ALA A 15 6.490 3.582 6.287 1.00 0.00 C ATOM 203 O ALA A 15 7.692 3.358 6.152 1.00 0.00 O ATOM 204 CB ALA A 15 6.080 4.389 3.910 1.00 0.00 C ATOM 0 H ALA A 15 4.122 5.047 5.393 1.00 0.00 H new ATOM 0 HA ALA A 15 5.491 2.517 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.063 4.023 3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.394 4.310 3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.158 5.432 4.218 1.00 0.00 H new ATOM 210 N ASP A 16 5.903 3.863 7.441 1.00 0.00 N ATOM 211 CA ASP A 16 6.670 3.926 8.674 1.00 0.00 C ATOM 212 C ASP A 16 6.187 2.830 9.626 1.00 0.00 C ATOM 213 O ASP A 16 6.843 2.537 10.624 1.00 0.00 O ATOM 214 CB ASP A 16 6.481 5.275 9.371 1.00 0.00 C ATOM 215 CG ASP A 16 7.753 5.877 9.971 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.455 6.585 9.217 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.995 5.615 11.169 1.00 0.00 O ATOM 0 H ASP A 16 4.906 4.050 7.548 1.00 0.00 H new ATOM 0 HA ASP A 16 7.723 3.793 8.424 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.066 5.983 8.653 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.744 5.157 10.165 1.00 0.00 H new ATOM 222 N GLY A 17 5.043 2.254 9.285 1.00 0.00 N ATOM 223 CA GLY A 17 4.466 1.196 10.096 1.00 0.00 C ATOM 224 C GLY A 17 3.486 1.766 11.122 1.00 0.00 C ATOM 225 O GLY A 17 2.888 1.019 11.896 1.00 0.00 O ATOM 0 H GLY A 17 4.500 2.501 8.457 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.952 0.480 9.455 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.259 0.652 10.608 1.00 0.00 H new ATOM 229 N ARG A 18 3.350 3.083 11.096 1.00 0.00 N ATOM 230 CA ARG A 18 2.452 3.761 12.015 1.00 0.00 C ATOM 231 C ARG A 18 1.005 3.636 11.532 1.00 0.00 C ATOM 232 O ARG A 18 0.645 4.182 10.490 1.00 0.00 O ATOM 233 CB ARG A 18 2.812 5.243 12.145 1.00 0.00 C ATOM 234 CG ARG A 18 4.202 5.416 12.760 1.00 0.00 C ATOM 235 CD ARG A 18 4.371 6.819 13.347 1.00 0.00 C ATOM 236 NE ARG A 18 4.975 7.720 12.340 1.00 0.00 N ATOM 237 CZ ARG A 18 5.558 8.890 12.633 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.618 9.310 13.904 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.080 9.642 11.654 1.00 0.00 N ATOM 0 H ARG A 18 3.847 3.699 10.453 1.00 0.00 H new ATOM 0 HA ARG A 18 2.556 3.286 12.991 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.783 5.716 11.163 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.071 5.748 12.764 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.354 4.671 13.541 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.964 5.241 12.000 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.403 7.209 13.662 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.002 6.777 14.235 1.00 0.00 H new ATOM 0 HE ARG A 18 4.946 7.432 11.362 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.220 8.739 14.649 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.062 10.201 14.126 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.033 9.323 10.686 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.524 10.533 11.877 1.00 0.00 H new ATOM 253 N CYS A 19 0.216 2.914 12.314 1.00 0.00 N ATOM 254 CA CYS A 19 -1.183 2.709 11.979 1.00 0.00 C ATOM 255 C CYS A 19 -1.851 4.080 11.848 1.00 0.00 C ATOM 256 O CYS A 19 -2.094 4.753 12.847 1.00 0.00 O ATOM 257 CB CYS A 19 -1.888 1.827 13.011 1.00 0.00 C ATOM 258 SG CYS A 19 -1.291 0.098 13.078 1.00 0.00 S ATOM 0 H CYS A 19 0.519 2.464 13.178 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.259 2.177 11.031 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.767 2.277 13.996 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.956 1.820 12.793 1.00 0.00 H new ATOM 263 N LYS A 20 -2.130 4.451 10.606 1.00 0.00 N ATOM 264 CA LYS A 20 -2.766 5.729 10.333 1.00 0.00 C ATOM 265 C LYS A 20 -4.230 5.494 9.953 1.00 0.00 C ATOM 266 O LYS A 20 -4.657 4.352 9.790 1.00 0.00 O ATOM 267 CB LYS A 20 -1.975 6.506 9.279 1.00 0.00 C ATOM 268 CG LYS A 20 -1.406 7.800 9.866 1.00 0.00 C ATOM 269 CD LYS A 20 0.066 7.628 10.248 1.00 0.00 C ATOM 270 CE LYS A 20 0.364 8.294 11.593 1.00 0.00 C ATOM 271 NZ LYS A 20 1.483 9.254 11.458 1.00 0.00 N ATOM 0 H LYS A 20 -1.927 3.890 9.779 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.764 6.354 11.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.163 5.887 8.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.621 6.739 8.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.505 8.607 9.140 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.982 8.089 10.745 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.310 6.567 10.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.699 8.062 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.525 8.811 11.955 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.615 7.535 12.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.673 9.698 12.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.334 8.752 11.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.229 9.988 10.766 1.00 0.00 H new ATOM 285 N PRO A 21 -4.979 6.622 9.820 1.00 0.00 N ATOM 286 CA PRO A 21 -6.385 6.549 9.462 1.00 0.00 C ATOM 287 C PRO A 21 -6.558 6.218 7.979 1.00 0.00 C ATOM 288 O PRO A 21 -5.762 6.651 7.146 1.00 0.00 O ATOM 289 CB PRO A 21 -6.957 7.906 9.839 1.00 0.00 C ATOM 290 CG PRO A 21 -5.765 8.842 9.959 1.00 0.00 C ATOM 291 CD PRO A 21 -4.507 7.991 10.005 1.00 0.00 C ATOM 0 HA PRO A 21 -6.911 5.750 9.985 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.656 8.259 9.081 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.506 7.851 10.779 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.731 9.528 9.112 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.847 9.451 10.859 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.806 8.278 9.221 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.986 8.105 10.956 1.00 0.00 H new ATOM 299 N THR A 22 -7.601 5.454 7.693 1.00 0.00 N ATOM 300 CA THR A 22 -7.888 5.060 6.324 1.00 0.00 C ATOM 301 C THR A 22 -9.347 5.361 5.977 1.00 0.00 C ATOM 302 O THR A 22 -9.812 5.027 4.890 1.00 0.00 O ATOM 303 CB THR A 22 -7.520 3.583 6.170 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.206 3.607 5.619 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.359 2.878 5.104 1.00 0.00 C ATOM 0 H THR A 22 -8.259 5.097 8.386 1.00 0.00 H new ATOM 0 HA THR A 22 -7.292 5.634 5.614 1.00 0.00 H new ATOM 0 HB THR A 22 -7.649 3.076 7.126 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.926 4.536 5.482 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.057 1.833 5.036 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.413 2.934 5.375 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.206 3.364 4.140 1.00 0.00 H new