USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 111:sc= 1.65 USER MOD Set 1.2: A 6 SER OG : rot 90:sc= 0.599 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.276 (180deg=-0.276) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.184 0.481 8.126 1.00 0.00 N ATOM 2 CA GLY A 1 10.941 1.600 8.674 1.00 0.00 C ATOM 3 C GLY A 1 11.884 2.263 7.676 1.00 0.00 C ATOM 4 O GLY A 1 11.957 3.491 7.620 1.00 0.00 O ATOM 0 H2 GLY A 1 9.567 0.084 8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.243 2.348 9.049 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.521 1.249 9.527 1.00 0.00 H new ATOM 8 N ARG A 2 12.620 1.455 6.902 1.00 0.00 N ATOM 9 CA ARG A 2 13.580 1.982 5.918 1.00 0.00 C ATOM 10 C ARG A 2 12.927 2.966 4.946 1.00 0.00 C ATOM 11 O ARG A 2 11.712 2.974 4.778 1.00 0.00 O ATOM 12 CB ARG A 2 14.244 0.850 5.122 1.00 0.00 C ATOM 13 CG ARG A 2 15.208 -0.006 5.933 1.00 0.00 C ATOM 14 CD ARG A 2 14.531 -1.247 6.496 1.00 0.00 C ATOM 15 NE ARG A 2 14.046 -2.139 5.440 1.00 0.00 N ATOM 16 CZ ARG A 2 14.837 -2.822 4.605 1.00 0.00 C ATOM 17 NH1 ARG A 2 16.161 -2.764 4.724 1.00 0.00 N ATOM 18 NH2 ARG A 2 14.297 -3.577 3.654 1.00 0.00 N ATOM 0 H ARG A 2 12.571 0.437 6.936 1.00 0.00 H new ATOM 0 HA ARG A 2 14.341 2.514 6.490 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.466 0.208 4.709 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.782 1.282 4.278 1.00 0.00 H new ATOM 0 HG2 ARG A 2 16.046 -0.304 5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.619 0.586 6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.234 -1.786 7.130 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.696 -0.948 7.129 1.00 0.00 H new ATOM 0 HE ARG A 2 13.037 -2.247 5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.583 -2.194 5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.754 -3.289 4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.283 -3.634 3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.897 -4.099 3.015 1.00 0.00 H new ATOM 32 N CYS A 3 13.760 3.790 4.307 1.00 0.00 N ATOM 33 CA CYS A 3 13.289 4.782 3.337 1.00 0.00 C ATOM 34 C CYS A 3 14.248 4.855 2.147 1.00 0.00 C ATOM 35 O CYS A 3 15.467 4.809 2.324 1.00 0.00 O ATOM 36 CB CYS A 3 13.173 6.166 3.984 1.00 0.00 C ATOM 37 SG CYS A 3 12.067 6.238 5.432 1.00 0.00 S ATOM 0 H CYS A 3 14.771 3.790 4.445 1.00 0.00 H new ATOM 0 HA CYS A 3 12.303 4.472 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.167 6.496 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.816 6.874 3.236 1.00 0.00 H new ATOM 42 N THR A 4 13.697 4.971 0.935 1.00 0.00 N ATOM 43 CA THR A 4 14.520 5.050 -0.273 1.00 0.00 C ATOM 44 C THR A 4 15.231 6.399 -0.365 1.00 0.00 C ATOM 45 O THR A 4 14.721 7.412 0.115 1.00 0.00 O ATOM 46 CB THR A 4 13.694 4.825 -1.558 1.00 0.00 C ATOM 47 OG1 THR A 4 12.689 5.835 -1.685 1.00 0.00 O ATOM 48 CG2 THR A 4 13.041 3.450 -1.553 1.00 0.00 C ATOM 0 H THR A 4 12.692 5.012 0.766 1.00 0.00 H new ATOM 0 HA THR A 4 15.258 4.252 -0.194 1.00 0.00 H new ATOM 0 HB THR A 4 14.373 4.884 -2.408 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.909 6.423 -2.438 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.465 3.317 -2.469 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.812 2.681 -1.494 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.378 3.365 -0.692 1.00 0.00 H new ATOM 56 N LYS A 5 16.416 6.404 -0.979 1.00 0.00 N ATOM 57 CA LYS A 5 17.203 7.634 -1.126 1.00 0.00 C ATOM 58 C LYS A 5 16.697 8.519 -2.282 1.00 0.00 C ATOM 59 O LYS A 5 17.427 9.389 -2.763 1.00 0.00 O ATOM 60 CB LYS A 5 18.693 7.303 -1.331 1.00 0.00 C ATOM 61 CG LYS A 5 19.065 6.839 -2.740 1.00 0.00 C ATOM 62 CD LYS A 5 18.428 5.505 -3.109 1.00 0.00 C ATOM 63 CE LYS A 5 18.878 4.387 -2.179 1.00 0.00 C ATOM 64 NZ LYS A 5 18.230 3.089 -2.515 1.00 0.00 N ATOM 0 H LYS A 5 16.852 5.574 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 5 17.081 8.199 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.283 8.187 -1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 5 18.978 6.526 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.755 7.596 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 5 20.149 6.752 -2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.343 5.597 -3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.688 5.250 -4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 5 19.961 4.278 -2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 5 18.642 4.655 -1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.563 2.354 -1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.198 3.185 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 18.476 2.820 -3.489 1.00 0.00 H new ATOM 78 N SER A 6 15.448 8.311 -2.713 1.00 0.00 N ATOM 79 CA SER A 6 14.863 9.105 -3.792 1.00 0.00 C ATOM 80 C SER A 6 14.174 10.352 -3.235 1.00 0.00 C ATOM 81 O SER A 6 14.176 10.581 -2.024 1.00 0.00 O ATOM 82 CB SER A 6 13.862 8.261 -4.588 1.00 0.00 C ATOM 83 OG SER A 6 12.796 7.818 -3.765 1.00 0.00 O ATOM 0 H SER A 6 14.826 7.600 -2.330 1.00 0.00 H new ATOM 0 HA SER A 6 15.666 9.423 -4.457 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.466 8.848 -5.417 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.372 7.401 -5.022 1.00 0.00 H new ATOM 0 HG SER A 6 12.073 8.479 -3.782 1.00 0.00 H new ATOM 89 N ILE A 7 13.580 11.148 -4.124 1.00 0.00 N ATOM 90 CA ILE A 7 12.880 12.366 -3.720 1.00 0.00 C ATOM 91 C ILE A 7 11.626 12.578 -4.572 1.00 0.00 C ATOM 92 O ILE A 7 11.720 12.793 -5.782 1.00 0.00 O ATOM 93 CB ILE A 7 13.790 13.613 -3.847 1.00 0.00 C ATOM 94 CG1 ILE A 7 15.028 13.480 -2.950 1.00 0.00 C ATOM 95 CG2 ILE A 7 13.017 14.880 -3.501 1.00 0.00 C ATOM 96 CD1 ILE A 7 14.713 13.425 -1.468 1.00 0.00 C ATOM 0 H ILE A 7 13.570 10.971 -5.128 1.00 0.00 H new ATOM 0 HA ILE A 7 12.598 12.240 -2.675 1.00 0.00 H new ATOM 0 HB ILE A 7 14.124 13.683 -4.882 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.571 12.577 -3.229 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.693 14.323 -3.139 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.674 15.745 -3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.173 14.989 -4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.650 14.814 -2.477 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.640 13.331 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 7 14.198 14.339 -1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 7 14.074 12.566 -1.263 1.00 0.00 H new ATOM 108 N PRO A 8 10.429 12.528 -3.949 1.00 0.00 N ATOM 109 CA PRO A 8 10.277 12.274 -2.507 1.00 0.00 C ATOM 110 C PRO A 8 10.640 10.835 -2.127 1.00 0.00 C ATOM 111 O PRO A 8 10.340 9.899 -2.868 1.00 0.00 O ATOM 112 CB PRO A 8 8.791 12.536 -2.254 1.00 0.00 C ATOM 113 CG PRO A 8 8.133 12.286 -3.566 1.00 0.00 C ATOM 114 CD PRO A 8 9.124 12.709 -4.614 1.00 0.00 C ATOM 0 HA PRO A 8 10.941 12.901 -1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.398 11.874 -1.482 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.621 13.558 -1.915 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.873 11.233 -3.678 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.207 12.854 -3.653 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.043 12.097 -5.513 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.969 13.744 -4.918 1.00 0.00 H new ATOM 122 N PRO A 9 11.296 10.643 -0.963 1.00 0.00 N ATOM 123 CA PRO A 9 11.703 9.313 -0.483 1.00 0.00 C ATOM 124 C PRO A 9 10.511 8.409 -0.171 1.00 0.00 C ATOM 125 O PRO A 9 9.526 8.853 0.423 1.00 0.00 O ATOM 126 CB PRO A 9 12.487 9.608 0.806 1.00 0.00 C ATOM 127 CG PRO A 9 12.804 11.064 0.755 1.00 0.00 C ATOM 128 CD PRO A 9 11.693 11.704 -0.024 1.00 0.00 C ATOM 0 HA PRO A 9 12.280 8.781 -1.239 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.896 9.366 1.689 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.397 9.010 0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.869 11.484 1.759 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.767 11.237 0.274 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.867 12.002 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.029 12.600 -0.546 1.00 0.00 H new ATOM 136 N ILE A 10 10.614 7.136 -0.559 1.00 0.00 N ATOM 137 CA ILE A 10 9.553 6.168 -0.302 1.00 0.00 C ATOM 138 C ILE A 10 9.935 5.281 0.876 1.00 0.00 C ATOM 139 O ILE A 10 10.793 4.404 0.753 1.00 0.00 O ATOM 140 CB ILE A 10 9.258 5.273 -1.531 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.815 6.113 -2.735 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.195 4.236 -1.194 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.934 6.898 -3.382 1.00 0.00 C ATOM 0 H ILE A 10 11.422 6.755 -1.052 1.00 0.00 H new ATOM 0 HA ILE A 10 8.651 6.737 -0.077 1.00 0.00 H new ATOM 0 HB ILE A 10 10.181 4.758 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.369 5.454 -3.480 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.037 6.806 -2.415 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.001 3.616 -2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.546 3.608 -0.375 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.276 4.741 -0.896 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.540 7.466 -4.225 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.366 7.584 -2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.703 6.211 -3.735 1.00 0.00 H new ATOM 155 N CYS A 11 9.302 5.519 2.017 1.00 0.00 N ATOM 156 CA CYS A 11 9.584 4.746 3.220 1.00 0.00 C ATOM 157 C CYS A 11 8.809 3.434 3.247 1.00 0.00 C ATOM 158 O CYS A 11 7.620 3.386 2.922 1.00 0.00 O ATOM 159 CB CYS A 11 9.276 5.559 4.476 1.00 0.00 C ATOM 160 SG CYS A 11 10.342 7.018 4.696 1.00 0.00 S ATOM 0 H CYS A 11 8.591 6.240 2.135 1.00 0.00 H new ATOM 0 HA CYS A 11 10.648 4.509 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.236 5.884 4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.378 4.913 5.348 1.00 0.00 H new ATOM 165 N PHE A 12 9.501 2.379 3.662 1.00 0.00 N ATOM 166 CA PHE A 12 8.917 1.049 3.774 1.00 0.00 C ATOM 167 C PHE A 12 8.111 0.941 5.063 1.00 0.00 C ATOM 168 O PHE A 12 8.415 1.615 6.050 1.00 0.00 O ATOM 169 CB PHE A 12 10.009 -0.031 3.766 1.00 0.00 C ATOM 170 CG PHE A 12 10.814 -0.103 2.494 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.572 0.977 2.063 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.813 -1.260 1.731 1.00 0.00 C ATOM 173 CE1 PHE A 12 12.308 0.904 0.897 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.549 -1.338 0.564 1.00 0.00 C ATOM 175 CZ PHE A 12 12.297 -0.255 0.146 1.00 0.00 C ATOM 0 H PHE A 12 10.484 2.423 3.930 1.00 0.00 H new ATOM 0 HA PHE A 12 8.262 0.893 2.917 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.687 0.151 4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.543 -1.001 3.941 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.586 1.886 2.647 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.230 -2.111 2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.892 1.753 0.573 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.539 -2.246 -0.021 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.872 -0.314 -0.766 1.00 0.00 H new ATOM 185 N PRO A 13 7.080 0.081 5.081 1.00 0.00 N ATOM 186 CA PRO A 13 6.240 -0.122 6.268 1.00 0.00 C ATOM 187 C PRO A 13 7.050 -0.602 7.472 1.00 0.00 C ATOM 188 O PRO A 13 6.641 -0.418 8.620 1.00 0.00 O ATOM 189 CB PRO A 13 5.232 -1.190 5.827 1.00 0.00 C ATOM 190 CG PRO A 13 5.257 -1.151 4.336 1.00 0.00 C ATOM 191 CD PRO A 13 6.659 -0.773 3.959 1.00 0.00 C ATOM 0 HA PRO A 13 5.768 0.804 6.595 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.511 -2.175 6.201 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.235 -0.974 6.211 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.987 -2.120 3.915 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.540 -0.425 3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.300 -1.649 3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.692 -0.239 3.009 1.00 0.00 H new ATOM 199 N ASP A 14 8.205 -1.209 7.198 1.00 0.00 N ATOM 200 CA ASP A 14 9.087 -1.711 8.246 1.00 0.00 C ATOM 201 C ASP A 14 9.891 -0.578 8.893 1.00 0.00 C ATOM 202 O ASP A 14 10.238 -0.662 10.073 1.00 0.00 O ATOM 203 CB ASP A 14 10.034 -2.780 7.679 1.00 0.00 C ATOM 204 CG ASP A 14 10.735 -2.338 6.403 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.469 -1.329 6.441 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.546 -3.003 5.364 1.00 0.00 O ATOM 0 H ASP A 14 8.551 -1.365 6.251 1.00 0.00 H new ATOM 0 HA ASP A 14 8.464 -2.161 9.019 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.783 -3.029 8.431 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.468 -3.690 7.479 1.00 0.00 H new