USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.42 (180deg=-1.42) USER MOD Single : A 17 THR OG1 : rot 73:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.771 -2.204 0.297 1.00 0.00 N ATOM 2 CA GLY A 1 11.137 -2.291 1.691 1.00 0.00 C ATOM 3 C GLY A 1 10.144 -3.146 2.456 1.00 0.00 C ATOM 4 O GLY A 1 10.502 -3.795 3.437 1.00 0.00 O ATOM 0 H2 GLY A 1 11.464 -1.615 -0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.137 -2.716 1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.174 -1.292 2.125 1.00 0.00 H new ATOM 8 N PHE A 2 8.889 -3.161 1.994 1.00 0.00 N ATOM 9 CA PHE A 2 7.848 -3.954 2.632 1.00 0.00 C ATOM 10 C PHE A 2 6.672 -4.122 1.667 1.00 0.00 C ATOM 11 O PHE A 2 6.220 -3.140 1.078 1.00 0.00 O ATOM 12 CB PHE A 2 7.369 -3.276 3.919 1.00 0.00 C ATOM 13 CG PHE A 2 6.798 -4.233 4.926 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.631 -5.022 5.703 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.427 -4.347 5.093 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.109 -5.904 6.629 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.899 -5.229 6.017 1.00 0.00 C ATOM 18 CZ PHE A 2 5.741 -6.009 6.785 1.00 0.00 C ATOM 0 H PHE A 2 8.576 -2.631 1.181 1.00 0.00 H new ATOM 0 HA PHE A 2 8.256 -4.932 2.887 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.205 -2.742 4.371 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.613 -2.532 3.668 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.702 -4.946 5.583 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.764 -3.740 4.495 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.770 -6.511 7.230 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.829 -5.308 6.138 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.330 -6.700 7.506 1.00 0.00 H new ATOM 28 N CYS A 3 6.164 -5.339 1.490 1.00 0.00 N ATOM 29 CA CYS A 3 5.049 -5.542 0.583 1.00 0.00 C ATOM 30 C CYS A 3 3.775 -5.846 1.354 1.00 0.00 C ATOM 31 O CYS A 3 3.484 -6.993 1.677 1.00 0.00 O ATOM 32 CB CYS A 3 5.359 -6.656 -0.424 1.00 0.00 C ATOM 33 SG CYS A 3 6.431 -6.125 -1.806 1.00 0.00 S ATOM 0 H CYS A 3 6.502 -6.182 1.955 1.00 0.00 H new ATOM 0 HA CYS A 3 4.894 -4.619 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.840 -7.482 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.422 -7.037 -0.829 1.00 0.00 H new ATOM 38 N ARG A 4 3.022 -4.798 1.648 1.00 0.00 N ATOM 39 CA ARG A 4 1.774 -4.932 2.379 1.00 0.00 C ATOM 40 C ARG A 4 0.591 -4.780 1.435 1.00 0.00 C ATOM 41 O ARG A 4 0.633 -3.978 0.498 1.00 0.00 O ATOM 42 CB ARG A 4 1.694 -3.881 3.487 1.00 0.00 C ATOM 43 CG ARG A 4 1.421 -4.464 4.864 1.00 0.00 C ATOM 44 CD ARG A 4 0.749 -3.450 5.778 1.00 0.00 C ATOM 45 NE ARG A 4 1.476 -2.179 5.824 1.00 0.00 N ATOM 46 CZ ARG A 4 2.191 -1.763 6.873 1.00 0.00 C ATOM 47 NH1 ARG A 4 2.278 -2.518 7.964 1.00 0.00 N ATOM 48 NH2 ARG A 4 2.815 -0.589 6.829 1.00 0.00 N ATOM 0 H ARG A 4 3.256 -3.840 1.389 1.00 0.00 H new ATOM 0 HA ARG A 4 1.741 -5.924 2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.631 -3.325 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.908 -3.167 3.242 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.786 -5.345 4.768 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.358 -4.794 5.312 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.270 -3.272 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.677 -3.862 6.785 1.00 0.00 H new ATOM 0 HE ARG A 4 1.434 -1.574 5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.798 -3.417 8.001 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.825 -2.198 8.763 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.747 -0.007 5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.361 -0.271 7.630 1.00 0.00 H new ATOM 62 N CYS A 5 -0.457 -5.544 1.682 1.00 0.00 N ATOM 63 CA CYS A 5 -1.651 -5.491 0.857 1.00 0.00 C ATOM 64 C CYS A 5 -2.690 -4.582 1.499 1.00 0.00 C ATOM 65 O CYS A 5 -3.102 -4.801 2.637 1.00 0.00 O ATOM 66 CB CYS A 5 -2.215 -6.898 0.647 1.00 0.00 C ATOM 67 SG CYS A 5 -0.980 -8.102 0.049 1.00 0.00 S ATOM 0 H CYS A 5 -0.506 -6.212 2.451 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.389 -5.080 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.633 -7.256 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.036 -6.848 -0.068 1.00 0.00 H new ATOM 72 N LEU A 6 -3.101 -3.557 0.770 1.00 0.00 N ATOM 73 CA LEU A 6 -4.087 -2.617 1.270 1.00 0.00 C ATOM 74 C LEU A 6 -5.450 -2.928 0.676 1.00 0.00 C ATOM 75 O LEU A 6 -5.697 -2.687 -0.510 1.00 0.00 O ATOM 76 CB LEU A 6 -3.679 -1.181 0.937 1.00 0.00 C ATOM 77 CG LEU A 6 -3.699 -0.211 2.121 1.00 0.00 C ATOM 78 CD1 LEU A 6 -2.726 0.934 1.889 1.00 0.00 C ATOM 79 CD2 LEU A 6 -5.106 0.321 2.350 1.00 0.00 C ATOM 0 H LEU A 6 -2.765 -3.356 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.143 -2.715 2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.674 -1.194 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.346 -0.800 0.163 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.386 -0.751 3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.754 1.613 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.717 0.537 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.008 1.474 0.985 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.102 1.009 3.195 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.447 0.845 1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.779 -0.510 2.562 1.00 0.00 H new ATOM 91 N CYS A 7 -6.325 -3.478 1.496 1.00 0.00 N ATOM 92 CA CYS A 7 -7.657 -3.838 1.051 1.00 0.00 C ATOM 93 C CYS A 7 -8.589 -2.633 1.062 1.00 0.00 C ATOM 94 O CYS A 7 -8.923 -2.092 2.120 1.00 0.00 O ATOM 95 CB CYS A 7 -8.235 -4.953 1.923 1.00 0.00 C ATOM 96 SG CYS A 7 -7.205 -6.457 2.006 1.00 0.00 S ATOM 0 H CYS A 7 -6.136 -3.686 2.477 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.575 -4.198 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.379 -4.570 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.220 -5.223 1.541 1.00 0.00 H new ATOM 172 N CYS A 12 -8.992 -5.502 -2.776 1.00 0.00 N ATOM 173 CA CYS A 12 -7.748 -5.522 -2.019 1.00 0.00 C ATOM 174 C CYS A 12 -6.566 -5.674 -2.970 1.00 0.00 C ATOM 175 O CYS A 12 -6.617 -6.472 -3.910 1.00 0.00 O ATOM 176 CB CYS A 12 -7.748 -6.657 -0.990 1.00 0.00 C ATOM 177 SG CYS A 12 -6.343 -6.589 0.170 1.00 0.00 S ATOM 0 HA CYS A 12 -7.658 -4.579 -1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.678 -6.623 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.729 -7.612 -1.515 1.00 0.00 H new ATOM 182 N ARG A 13 -5.510 -4.906 -2.738 1.00 0.00 N ATOM 183 CA ARG A 13 -4.329 -4.962 -3.588 1.00 0.00 C ATOM 184 C ARG A 13 -3.080 -4.574 -2.805 1.00 0.00 C ATOM 185 O ARG A 13 -3.094 -3.614 -2.034 1.00 0.00 O ATOM 186 CB ARG A 13 -4.496 -4.035 -4.795 1.00 0.00 C ATOM 187 CG ARG A 13 -4.202 -4.708 -6.126 1.00 0.00 C ATOM 188 CD ARG A 13 -5.449 -5.352 -6.712 1.00 0.00 C ATOM 189 NE ARG A 13 -5.128 -6.503 -7.556 1.00 0.00 N ATOM 190 CZ ARG A 13 -5.320 -7.774 -7.195 1.00 0.00 C ATOM 191 NH1 ARG A 13 -5.840 -8.064 -6.006 1.00 0.00 N ATOM 192 NH2 ARG A 13 -4.993 -8.757 -8.029 1.00 0.00 N ATOM 0 H ARG A 13 -5.447 -4.238 -1.970 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.214 -5.987 -3.941 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.516 -3.651 -4.809 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.834 -3.177 -4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.807 -3.973 -6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.430 -5.465 -5.989 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.108 -5.668 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.996 -4.614 -7.299 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.732 -6.323 -8.479 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.095 -7.313 -5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.984 -9.037 -5.736 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.596 -8.539 -8.943 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.139 -9.728 -7.755 1.00 0.00 H new ATOM 206 N CYS A 14 -2.008 -5.322 -3.010 1.00 0.00 N ATOM 207 CA CYS A 14 -0.748 -5.060 -2.332 1.00 0.00 C ATOM 208 C CYS A 14 0.044 -4.002 -3.085 1.00 0.00 C ATOM 209 O CYS A 14 0.182 -4.074 -4.305 1.00 0.00 O ATOM 210 CB CYS A 14 0.062 -6.352 -2.211 1.00 0.00 C ATOM 211 SG CYS A 14 -0.965 -7.839 -1.966 1.00 0.00 S ATOM 0 H CYS A 14 -1.985 -6.120 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.957 -4.686 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.662 -6.480 -3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.756 -6.259 -1.376 1.00 0.00 H new ATOM 216 N ILE A 15 0.547 -3.013 -2.357 1.00 0.00 N ATOM 217 CA ILE A 15 1.314 -1.929 -2.964 1.00 0.00 C ATOM 218 C ILE A 15 2.724 -2.390 -3.312 1.00 0.00 C ATOM 219 O ILE A 15 3.275 -2.005 -4.341 1.00 0.00 O ATOM 220 CB ILE A 15 1.407 -0.701 -2.031 1.00 0.00 C ATOM 221 CG1 ILE A 15 0.180 -0.618 -1.118 1.00 0.00 C ATOM 222 CG2 ILE A 15 1.549 0.575 -2.847 1.00 0.00 C ATOM 223 CD1 ILE A 15 0.525 -0.552 0.353 1.00 0.00 C ATOM 0 H ILE A 15 0.438 -2.938 -1.346 1.00 0.00 H new ATOM 0 HA ILE A 15 0.785 -1.642 -3.873 1.00 0.00 H new ATOM 0 HB ILE A 15 2.292 -0.814 -1.404 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.403 0.263 -1.386 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.454 -1.486 -1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.613 1.431 -2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.453 0.521 -3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.682 0.689 -3.498 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.392 -0.495 0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.082 -1.445 0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.134 0.332 0.545 1.00 0.00 H new ATOM 235 N CYS A 16 3.293 -3.216 -2.438 1.00 0.00 N ATOM 236 CA CYS A 16 4.641 -3.744 -2.624 1.00 0.00 C ATOM 237 C CYS A 16 5.661 -2.612 -2.742 1.00 0.00 C ATOM 238 O CYS A 16 6.172 -2.322 -3.825 1.00 0.00 O ATOM 239 CB CYS A 16 4.711 -4.663 -3.851 1.00 0.00 C ATOM 240 SG CYS A 16 5.270 -6.355 -3.460 1.00 0.00 S ATOM 0 H CYS A 16 2.835 -3.537 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 16 4.889 -4.336 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.726 -4.712 -4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.388 -4.225 -4.585 1.00 0.00 H new ATOM 245 N THR A 17 5.961 -1.989 -1.613 1.00 0.00 N ATOM 246 CA THR A 17 6.917 -0.903 -1.558 1.00 0.00 C ATOM 247 C THR A 17 8.324 -1.481 -1.439 1.00 0.00 C ATOM 248 O THR A 17 8.488 -2.557 -0.862 1.00 0.00 O ATOM 249 CB THR A 17 6.596 0.003 -0.343 1.00 0.00 C ATOM 250 OG1 THR A 17 5.601 -0.636 0.472 1.00 0.00 O ATOM 251 CG2 THR A 17 6.074 1.364 -0.787 1.00 0.00 C ATOM 0 H THR A 17 5.547 -2.225 -0.711 1.00 0.00 H new ATOM 0 HA THR A 17 6.857 -0.303 -2.466 1.00 0.00 H new ATOM 0 HB THR A 17 7.516 0.155 0.222 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.004 -1.391 0.949 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.859 1.975 0.090 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.827 1.861 -1.399 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.162 1.232 -1.370 1.00 0.00 H new ATOM 259 N ARG A 18 9.332 -0.800 -1.994 1.00 0.00 N ATOM 260 CA ARG A 18 10.708 -1.287 -1.930 1.00 0.00 C ATOM 261 C ARG A 18 11.218 -1.238 -0.489 1.00 0.00 C ATOM 262 O ARG A 18 11.969 -0.344 -0.108 1.00 0.00 O ATOM 263 CB ARG A 18 11.612 -0.461 -2.851 1.00 0.00 C ATOM 264 CG ARG A 18 12.314 -1.286 -3.923 1.00 0.00 C ATOM 265 CD ARG A 18 11.367 -1.661 -5.055 1.00 0.00 C ATOM 266 NE ARG A 18 10.652 -2.912 -4.789 1.00 0.00 N ATOM 267 CZ ARG A 18 9.320 -3.020 -4.765 1.00 0.00 C ATOM 268 NH1 ARG A 18 8.561 -1.966 -5.042 1.00 0.00 N ATOM 269 NH2 ARG A 18 8.748 -4.186 -4.482 1.00 0.00 N ATOM 0 H ARG A 18 9.219 0.085 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 18 10.729 -2.322 -2.270 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.014 0.312 -3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.363 0.048 -2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.155 -0.721 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.723 -2.192 -3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.646 -0.857 -5.204 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.932 -1.758 -5.982 1.00 0.00 H new ATOM 0 HE ARG A 18 11.204 -3.751 -4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.994 -1.072 -5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.545 -2.050 -5.023 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.326 -5.002 -4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.731 -4.264 -4.465 1.00 0.00 H new