USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.544 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.677 6.392 -3.787 1.00 0.00 N ATOM 77 CA CYS A 7 3.066 5.038 -3.922 1.00 0.00 C ATOM 78 C CYS A 7 2.108 5.008 -5.116 1.00 0.00 C ATOM 79 O CYS A 7 2.014 5.955 -5.871 1.00 0.00 O ATOM 80 CB CYS A 7 2.302 4.819 -2.616 1.00 0.00 C ATOM 81 SG CYS A 7 3.477 4.600 -1.258 1.00 0.00 S ATOM 0 HA CYS A 7 3.812 4.262 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.653 5.671 -2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.660 3.942 -2.701 1.00 0.00 H new ATOM 86 N ALA A 8 1.394 3.929 -5.292 1.00 0.00 N ATOM 87 CA ALA A 8 0.443 3.846 -6.438 1.00 0.00 C ATOM 88 C ALA A 8 -0.936 4.369 -6.021 1.00 0.00 C ATOM 89 O ALA A 8 -1.099 4.935 -4.959 1.00 0.00 O ATOM 90 CB ALA A 8 0.374 2.363 -6.798 1.00 0.00 C ATOM 0 H ALA A 8 1.428 3.104 -4.694 1.00 0.00 H new ATOM 0 HA ALA A 8 0.767 4.450 -7.285 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.309 2.223 -7.636 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.367 2.010 -7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.015 1.796 -5.939 1.00 0.00 H new ATOM 96 N THR A 9 -1.925 4.187 -6.854 1.00 0.00 N ATOM 97 CA THR A 9 -3.301 4.677 -6.521 1.00 0.00 C ATOM 98 C THR A 9 -3.627 4.444 -5.038 1.00 0.00 C ATOM 99 O THR A 9 -3.250 5.220 -4.182 1.00 0.00 O ATOM 100 CB THR A 9 -4.245 3.871 -7.422 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.550 3.883 -6.863 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.755 2.424 -7.542 1.00 0.00 C ATOM 0 H THR A 9 -1.842 3.718 -7.756 1.00 0.00 H new ATOM 0 HA THR A 9 -3.398 5.750 -6.687 1.00 0.00 H new ATOM 0 HB THR A 9 -4.263 4.322 -8.414 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.157 3.370 -7.437 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.433 1.862 -8.184 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.754 2.413 -7.974 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.728 1.966 -6.553 1.00 0.00 H new ATOM 110 N GLY A 10 -4.335 3.390 -4.723 1.00 0.00 N ATOM 111 CA GLY A 10 -4.682 3.128 -3.296 1.00 0.00 C ATOM 112 C GLY A 10 -3.610 2.239 -2.669 1.00 0.00 C ATOM 113 O GLY A 10 -3.899 1.193 -2.128 1.00 0.00 O ATOM 0 H GLY A 10 -4.686 2.703 -5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.756 4.068 -2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.656 2.644 -3.230 1.00 0.00 H new ATOM 117 N PHE A 11 -2.374 2.652 -2.743 1.00 0.00 N ATOM 118 CA PHE A 11 -1.267 1.864 -2.179 1.00 0.00 C ATOM 119 C PHE A 11 -0.902 2.419 -0.796 1.00 0.00 C ATOM 120 O PHE A 11 -0.494 3.556 -0.666 1.00 0.00 O ATOM 121 CB PHE A 11 -0.148 2.146 -3.170 1.00 0.00 C ATOM 122 CG PHE A 11 0.051 0.992 -4.137 1.00 0.00 C ATOM 123 CD1 PHE A 11 -0.999 0.574 -4.964 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.301 0.369 -4.239 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.795 -0.461 -5.887 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.500 -0.669 -5.155 1.00 0.00 C ATOM 127 CZ PHE A 11 0.453 -1.083 -5.981 1.00 0.00 C ATOM 0 H PHE A 11 -2.089 3.526 -3.184 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.484 0.804 -2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.377 3.053 -3.729 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.780 2.331 -2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.966 1.049 -4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.115 0.692 -3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.605 -0.779 -6.527 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.464 -1.151 -5.224 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.607 -1.882 -6.691 1.00 0.00 H new ATOM 137 N MET A 12 -1.047 1.636 0.235 1.00 0.00 N ATOM 138 CA MET A 12 -0.710 2.135 1.599 1.00 0.00 C ATOM 139 C MET A 12 0.680 1.647 2.009 1.00 0.00 C ATOM 140 O MET A 12 0.987 0.473 1.931 1.00 0.00 O ATOM 141 CB MET A 12 -1.782 1.544 2.517 1.00 0.00 C ATOM 142 CG MET A 12 -2.004 2.477 3.710 1.00 0.00 C ATOM 143 SD MET A 12 -3.756 2.920 3.810 1.00 0.00 S ATOM 144 CE MET A 12 -3.543 4.714 3.696 1.00 0.00 C ATOM 0 H MET A 12 -1.383 0.674 0.194 1.00 0.00 H new ATOM 0 HA MET A 12 -0.692 3.224 1.648 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.714 1.411 1.967 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.474 0.558 2.865 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.688 1.988 4.632 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.396 3.375 3.601 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.518 5.200 3.738 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.928 5.061 4.527 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.054 4.963 2.754 1.00 0.00 H new ATOM 154 N ARG A 13 1.525 2.540 2.441 1.00 0.00 N ATOM 155 CA ARG A 13 2.898 2.132 2.850 1.00 0.00 C ATOM 156 C ARG A 13 2.832 0.973 3.849 1.00 0.00 C ATOM 157 O ARG A 13 2.231 1.078 4.899 1.00 0.00 O ATOM 158 CB ARG A 13 3.502 3.378 3.498 1.00 0.00 C ATOM 159 CG ARG A 13 4.053 4.296 2.406 1.00 0.00 C ATOM 160 CD ARG A 13 5.581 4.294 2.460 1.00 0.00 C ATOM 161 NE ARG A 13 5.979 5.630 1.941 1.00 0.00 N ATOM 162 CZ ARG A 13 7.203 5.836 1.543 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.147 6.051 2.418 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.484 5.828 0.267 1.00 0.00 N ATOM 0 H ARG A 13 1.324 3.536 2.529 1.00 0.00 H new ATOM 0 HA ARG A 13 3.496 1.783 2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.745 3.902 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.298 3.095 4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.713 3.959 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.675 5.309 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.941 4.141 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.998 3.492 1.850 1.00 0.00 H new ATOM 0 HE ARG A 13 5.294 6.385 1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.927 6.058 3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.105 6.212 2.106 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.746 5.661 -0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.442 5.989 -0.045 1.00 0.00 H new ATOM 178 N THR A 14 3.444 -0.135 3.526 1.00 0.00 N ATOM 179 CA THR A 14 3.415 -1.302 4.454 1.00 0.00 C ATOM 180 C THR A 14 4.600 -1.238 5.422 1.00 0.00 C ATOM 181 O THR A 14 5.653 -0.727 5.096 1.00 0.00 O ATOM 182 CB THR A 14 3.524 -2.533 3.551 1.00 0.00 C ATOM 183 OG1 THR A 14 3.515 -3.707 4.351 1.00 0.00 O ATOM 184 CG2 THR A 14 4.826 -2.470 2.751 1.00 0.00 C ATOM 0 H THR A 14 3.962 -0.282 2.660 1.00 0.00 H new ATOM 0 HA THR A 14 2.510 -1.323 5.061 1.00 0.00 H new ATOM 0 HB THR A 14 2.679 -2.554 2.863 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.583 -4.496 3.774 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.901 -3.348 2.109 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.833 -1.569 2.137 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.673 -2.448 3.436 1.00 0.00 H new ATOM 192 N ALA A 15 4.430 -1.752 6.612 1.00 0.00 N ATOM 193 CA ALA A 15 5.537 -1.723 7.611 1.00 0.00 C ATOM 194 C ALA A 15 6.871 -2.076 6.949 1.00 0.00 C ATOM 195 O ALA A 15 7.923 -1.655 7.390 1.00 0.00 O ATOM 196 CB ALA A 15 5.159 -2.780 8.649 1.00 0.00 C ATOM 0 H ALA A 15 3.569 -2.192 6.935 1.00 0.00 H new ATOM 0 HA ALA A 15 5.661 -0.735 8.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.926 -2.821 9.422 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.202 -2.520 9.101 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.079 -3.753 8.165 1.00 0.00 H new ATOM 202 N ASP A 16 6.839 -2.845 5.898 1.00 0.00 N ATOM 203 CA ASP A 16 8.110 -3.219 5.216 1.00 0.00 C ATOM 204 C ASP A 16 8.711 -1.995 4.521 1.00 0.00 C ATOM 205 O ASP A 16 9.802 -2.043 3.989 1.00 0.00 O ATOM 206 CB ASP A 16 7.713 -4.280 4.190 1.00 0.00 C ATOM 207 CG ASP A 16 8.968 -4.822 3.502 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.363 -4.251 2.498 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.513 -5.796 3.992 1.00 0.00 O ATOM 0 H ASP A 16 5.991 -3.230 5.482 1.00 0.00 H new ATOM 0 HA ASP A 16 8.861 -3.591 5.913 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.175 -5.092 4.680 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.037 -3.851 3.451 1.00 0.00 H new ATOM 214 N GLY A 17 8.003 -0.898 4.520 1.00 0.00 N ATOM 215 CA GLY A 17 8.527 0.328 3.860 1.00 0.00 C ATOM 216 C GLY A 17 8.233 0.259 2.363 1.00 0.00 C ATOM 217 O GLY A 17 9.059 0.599 1.540 1.00 0.00 O ATOM 0 H GLY A 17 7.083 -0.800 4.949 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.064 1.215 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.600 0.415 4.028 1.00 0.00 H new ATOM 221 N ARG A 18 7.060 -0.186 2.000 1.00 0.00 N ATOM 222 CA ARG A 18 6.721 -0.280 0.551 1.00 0.00 C ATOM 223 C ARG A 18 5.276 0.155 0.305 1.00 0.00 C ATOM 224 O ARG A 18 4.463 0.195 1.206 1.00 0.00 O ATOM 225 CB ARG A 18 6.894 -1.755 0.197 1.00 0.00 C ATOM 226 CG ARG A 18 8.375 -2.053 -0.041 1.00 0.00 C ATOM 227 CD ARG A 18 8.807 -1.454 -1.381 1.00 0.00 C ATOM 228 NE ARG A 18 10.212 -1.904 -1.569 1.00 0.00 N ATOM 229 CZ ARG A 18 10.837 -1.644 -2.685 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.672 -2.420 -3.721 1.00 0.00 N ATOM 231 NH2 ARG A 18 11.627 -0.609 -2.765 1.00 0.00 N ATOM 0 H ARG A 18 6.325 -0.487 2.640 1.00 0.00 H new ATOM 0 HA ARG A 18 7.354 0.368 -0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.511 -2.381 1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.316 -1.996 -0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.975 -1.635 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.545 -3.130 -0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.169 -1.803 -2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.740 -0.366 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 18 10.687 -2.416 -0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.055 -3.230 -3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.160 -2.217 -4.593 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.757 -0.002 -1.955 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.115 -0.406 -3.637 1.00 0.00 H new ATOM 245 N CYS A 19 4.954 0.474 -0.917 1.00 0.00 N ATOM 246 CA CYS A 19 3.571 0.902 -1.248 1.00 0.00 C ATOM 247 C CYS A 19 2.728 -0.320 -1.624 1.00 0.00 C ATOM 248 O CYS A 19 3.002 -0.997 -2.595 1.00 0.00 O ATOM 249 CB CYS A 19 3.757 1.831 -2.443 1.00 0.00 C ATOM 250 SG CYS A 19 4.790 3.235 -1.957 1.00 0.00 S ATOM 0 H CYS A 19 5.598 0.456 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 19 3.056 1.391 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.222 1.292 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.789 2.183 -2.798 1.00 0.00 H new ATOM 255 N LYS A 20 1.711 -0.611 -0.863 1.00 0.00 N ATOM 256 CA LYS A 20 0.860 -1.794 -1.177 1.00 0.00 C ATOM 257 C LYS A 20 -0.600 -1.367 -1.358 1.00 0.00 C ATOM 258 O LYS A 20 -1.148 -0.671 -0.529 1.00 0.00 O ATOM 259 CB LYS A 20 1.005 -2.708 0.039 1.00 0.00 C ATOM 260 CG LYS A 20 0.234 -4.007 -0.196 1.00 0.00 C ATOM 261 CD LYS A 20 0.144 -4.786 1.118 1.00 0.00 C ATOM 262 CE LYS A 20 -0.944 -5.856 1.008 1.00 0.00 C ATOM 263 NZ LYS A 20 -1.275 -6.210 2.416 1.00 0.00 N ATOM 0 H LYS A 20 1.431 -0.082 -0.037 1.00 0.00 H new ATOM 0 HA LYS A 20 1.159 -2.288 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.058 -2.926 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.628 -2.206 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.766 -3.787 -0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.734 -4.608 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.104 -5.251 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.082 -4.107 1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.819 -5.477 0.479 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.589 -6.725 0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.016 -6.940 2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.425 -6.573 2.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.616 -5.364 2.916 1.00 0.00 H new ATOM 277 N PRO A 21 -1.184 -1.805 -2.438 1.00 0.00 N ATOM 278 CA PRO A 21 -2.594 -1.464 -2.724 1.00 0.00 C ATOM 279 C PRO A 21 -3.550 -2.200 -1.793 1.00 0.00 C ATOM 280 O PRO A 21 -3.469 -3.397 -1.600 1.00 0.00 O ATOM 281 CB PRO A 21 -2.786 -1.859 -4.181 1.00 0.00 C ATOM 282 CG PRO A 21 -1.710 -2.858 -4.475 1.00 0.00 C ATOM 283 CD PRO A 21 -0.599 -2.657 -3.473 1.00 0.00 C ATOM 0 HA PRO A 21 -2.811 -0.409 -2.558 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.774 -2.289 -4.343 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.704 -0.992 -4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.104 -3.872 -4.409 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.336 -2.727 -5.490 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.261 -3.607 -3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.268 -2.183 -3.933 1.00 0.00 H new ATOM 291 N THR A 22 -4.452 -1.465 -1.207 1.00 0.00 N ATOM 292 CA THR A 22 -5.434 -2.064 -0.265 1.00 0.00 C ATOM 293 C THR A 22 -6.317 -3.087 -0.986 1.00 0.00 C ATOM 294 O THR A 22 -6.077 -4.277 -0.930 1.00 0.00 O ATOM 295 CB THR A 22 -6.254 -0.866 0.225 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.085 -0.394 -0.826 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.304 0.257 0.657 1.00 0.00 C ATOM 0 H THR A 22 -4.551 -0.459 -1.344 1.00 0.00 H new ATOM 0 HA THR A 22 -4.962 -2.605 0.556 1.00 0.00 H new ATOM 0 HB THR A 22 -6.872 -1.173 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.610 0.371 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.885 1.111 1.006 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.662 -0.099 1.463 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.689 0.559 -0.190 1.00 0.00 H new