USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 Single : A 1 GLY N :NH3+ 159:sc= -1.2 (180deg=-1.62) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.258 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -32:sc= 0.935 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.207 14.804 4.477 1.00 0.00 N ATOM 2 CA GLY A 1 5.803 13.441 4.387 1.00 0.00 C ATOM 3 C GLY A 1 4.698 12.392 4.512 1.00 0.00 C ATOM 4 O GLY A 1 4.950 11.246 4.828 1.00 0.00 O ATOM 0 H2 GLY A 1 5.943 15.487 4.748 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.325 13.323 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.542 13.303 5.177 1.00 0.00 H new ATOM 8 N ARG A 2 3.474 12.772 4.265 1.00 0.00 N ATOM 9 CA ARG A 2 2.354 11.794 4.370 1.00 0.00 C ATOM 10 C ARG A 2 1.619 11.686 3.030 1.00 0.00 C ATOM 11 O ARG A 2 1.473 12.655 2.312 1.00 0.00 O ATOM 12 CB ARG A 2 1.429 12.366 5.444 1.00 0.00 C ATOM 13 CG ARG A 2 2.152 12.365 6.793 1.00 0.00 C ATOM 14 CD ARG A 2 1.193 12.839 7.887 1.00 0.00 C ATOM 15 NE ARG A 2 2.031 12.934 9.114 1.00 0.00 N ATOM 16 CZ ARG A 2 1.494 13.301 10.245 1.00 0.00 C ATOM 17 NH1 ARG A 2 1.584 14.542 10.639 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.865 12.426 10.983 1.00 0.00 N ATOM 0 H ARG A 2 3.201 13.717 3.995 1.00 0.00 H new ATOM 0 HA ARG A 2 2.702 10.792 4.623 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.131 13.381 5.180 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.517 11.772 5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.515 11.363 7.022 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.024 13.018 6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.751 13.803 7.635 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.371 12.137 8.023 1.00 0.00 H new ATOM 0 HE ARG A 2 3.026 12.712 9.070 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.074 15.226 10.063 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.164 14.828 11.523 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.794 11.456 10.675 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.445 12.712 11.867 1.00 0.00 H new ATOM 32 N CYS A 3 1.155 10.514 2.690 1.00 0.00 N ATOM 33 CA CYS A 3 0.431 10.347 1.397 1.00 0.00 C ATOM 34 C CYS A 3 -0.988 9.828 1.648 1.00 0.00 C ATOM 35 O CYS A 3 -1.292 9.312 2.705 1.00 0.00 O ATOM 36 CB CYS A 3 1.248 9.318 0.616 1.00 0.00 C ATOM 37 SG CYS A 3 2.780 10.083 0.030 1.00 0.00 S ATOM 0 H CYS A 3 1.246 9.666 3.250 1.00 0.00 H new ATOM 0 HA CYS A 3 0.333 11.287 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.476 8.462 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.670 8.944 -0.229 1.00 0.00 H new ATOM 42 N THR A 4 -1.857 9.960 0.684 1.00 0.00 N ATOM 43 CA THR A 4 -3.254 9.474 0.868 1.00 0.00 C ATOM 44 C THR A 4 -3.482 8.197 0.055 1.00 0.00 C ATOM 45 O THR A 4 -2.643 7.786 -0.723 1.00 0.00 O ATOM 46 CB THR A 4 -4.139 10.607 0.346 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.022 10.683 -1.068 1.00 0.00 O ATOM 48 CG2 THR A 4 -3.697 11.931 0.969 1.00 0.00 C ATOM 0 H THR A 4 -1.660 10.383 -0.223 1.00 0.00 H new ATOM 0 HA THR A 4 -3.473 9.231 1.908 1.00 0.00 H new ATOM 0 HB THR A 4 -5.177 10.412 0.615 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.590 11.407 -1.405 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.329 12.737 0.596 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.788 11.871 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.659 12.130 0.702 1.00 0.00 H new ATOM 56 N LYS A 5 -4.610 7.564 0.229 1.00 0.00 N ATOM 57 CA LYS A 5 -4.889 6.314 -0.535 1.00 0.00 C ATOM 58 C LYS A 5 -6.049 6.538 -1.509 1.00 0.00 C ATOM 59 O LYS A 5 -6.653 7.597 -1.447 1.00 0.00 O ATOM 60 CB LYS A 5 -5.270 5.280 0.524 1.00 0.00 C ATOM 61 CG LYS A 5 -5.588 3.948 -0.156 1.00 0.00 C ATOM 62 CD LYS A 5 -6.041 2.933 0.896 1.00 0.00 C ATOM 63 CE LYS A 5 -6.301 1.583 0.225 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.072 0.782 0.491 1.00 0.00 N ATOM 65 OXT LYS A 5 -6.313 5.647 -2.299 1.00 0.00 O ATOM 0 H LYS A 5 -5.350 7.858 0.866 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.033 5.993 -1.129 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.453 5.152 1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.134 5.626 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.369 4.086 -0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.708 3.576 -0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.277 2.827 1.667 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.946 3.285 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.186 1.099 0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.473 1.700 -0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.172 -0.160 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.248 1.264 0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.938 0.682 1.518 1.00 0.00 H new ATOM 79 N SER A 6 -10.228 5.660 -9.323 1.00 0.00 N ATOM 80 CA SER A 6 -10.329 7.066 -8.835 1.00 0.00 C ATOM 81 C SER A 6 -9.063 7.845 -9.201 1.00 0.00 C ATOM 82 O SER A 6 -8.161 7.324 -9.826 1.00 0.00 O ATOM 83 CB SER A 6 -10.467 6.949 -7.317 1.00 0.00 C ATOM 84 OG SER A 6 -9.833 5.759 -6.874 1.00 0.00 O ATOM 0 HA SER A 6 -11.169 7.599 -9.281 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.017 7.815 -6.832 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.520 6.938 -7.037 1.00 0.00 H new ATOM 0 HG SER A 6 -9.906 5.071 -7.568 1.00 0.00 H new ATOM 92 N ILE A 7 -8.989 9.090 -8.816 1.00 0.00 N ATOM 93 CA ILE A 7 -7.780 9.900 -9.142 1.00 0.00 C ATOM 94 C ILE A 7 -6.553 9.338 -8.415 1.00 0.00 C ATOM 95 O ILE A 7 -6.685 8.666 -7.411 1.00 0.00 O ATOM 96 CB ILE A 7 -8.101 11.309 -8.642 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.619 11.234 -7.204 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.172 11.936 -9.537 1.00 0.00 C ATOM 99 CD1 ILE A 7 -7.843 12.222 -6.331 1.00 0.00 C ATOM 0 H ILE A 7 -9.712 9.581 -8.290 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.550 9.888 -10.207 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.199 11.920 -8.672 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.684 11.466 -7.177 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.504 10.222 -6.817 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.401 12.940 -9.181 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.804 11.989 -10.562 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.075 11.326 -9.507 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.211 12.169 -5.306 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.783 11.969 -6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.981 13.233 -6.715 1.00 0.00 H new ATOM 111 N PRO A 8 -5.391 9.630 -8.946 1.00 0.00 N ATOM 112 CA PRO A 8 -4.130 9.146 -8.337 1.00 0.00 C ATOM 113 C PRO A 8 -3.968 9.704 -6.917 1.00 0.00 C ATOM 114 O PRO A 8 -4.438 10.786 -6.623 1.00 0.00 O ATOM 115 CB PRO A 8 -3.062 9.713 -9.277 1.00 0.00 C ATOM 116 CG PRO A 8 -3.759 10.509 -10.398 1.00 0.00 C ATOM 117 CD PRO A 8 -5.276 10.454 -10.174 1.00 0.00 C ATOM 0 HA PRO A 8 -4.081 8.062 -8.236 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.378 10.358 -8.726 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.466 8.905 -9.702 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.415 11.543 -10.397 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.506 10.090 -11.372 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.702 11.448 -10.037 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.794 9.999 -11.018 1.00 0.00 H new ATOM 125 N PRO A 9 -3.307 8.946 -6.076 1.00 0.00 N ATOM 126 CA PRO A 9 -3.084 9.376 -4.675 1.00 0.00 C ATOM 127 C PRO A 9 -2.261 10.667 -4.632 1.00 0.00 C ATOM 128 O PRO A 9 -1.451 10.928 -5.501 1.00 0.00 O ATOM 129 CB PRO A 9 -2.297 8.203 -4.083 1.00 0.00 C ATOM 130 CG PRO A 9 -2.097 7.137 -5.180 1.00 0.00 C ATOM 131 CD PRO A 9 -2.749 7.632 -6.476 1.00 0.00 C ATOM 0 HA PRO A 9 -4.004 9.594 -4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.332 8.546 -3.709 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.834 7.777 -3.236 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.034 6.954 -5.339 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.541 6.191 -4.872 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.023 7.729 -7.284 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.525 6.951 -6.825 1.00 0.00 H new ATOM 139 N ILE A 10 -2.462 11.478 -3.629 1.00 0.00 N ATOM 140 CA ILE A 10 -1.692 12.751 -3.533 1.00 0.00 C ATOM 141 C ILE A 10 -0.893 12.787 -2.228 1.00 0.00 C ATOM 142 O ILE A 10 -1.365 12.372 -1.188 1.00 0.00 O ATOM 143 CB ILE A 10 -2.748 13.855 -3.546 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.557 13.772 -4.842 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.061 15.220 -3.460 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.675 14.815 -4.813 1.00 0.00 C ATOM 0 H ILE A 10 -3.126 11.314 -2.872 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.976 12.863 -4.347 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.415 13.730 -2.693 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.907 13.943 -5.700 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.979 12.774 -4.956 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.814 16.008 -3.469 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.485 15.280 -2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.394 15.346 -4.313 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.252 14.756 -5.736 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.330 14.623 -3.963 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.241 15.811 -4.719 1.00 0.00 H new ATOM 158 N CYS A 11 0.316 13.280 -2.274 1.00 0.00 N ATOM 159 CA CYS A 11 1.143 13.342 -1.035 1.00 0.00 C ATOM 160 C CYS A 11 1.332 14.796 -0.598 1.00 0.00 C ATOM 161 O CYS A 11 1.256 15.710 -1.396 1.00 0.00 O ATOM 162 CB CYS A 11 2.484 12.719 -1.424 1.00 0.00 C ATOM 163 SG CYS A 11 2.263 10.947 -1.721 1.00 0.00 S ATOM 0 H CYS A 11 0.766 13.642 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 11 0.677 12.819 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.876 13.202 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.214 12.877 -0.631 1.00 0.00 H new ATOM 168 N PHE A 12 1.581 15.018 0.665 1.00 0.00 N ATOM 169 CA PHE A 12 1.775 16.415 1.152 1.00 0.00 C ATOM 170 C PHE A 12 3.218 16.613 1.633 1.00 0.00 C ATOM 171 O PHE A 12 3.918 15.653 1.891 1.00 0.00 O ATOM 172 CB PHE A 12 0.796 16.567 2.317 1.00 0.00 C ATOM 173 CG PHE A 12 -0.612 16.337 1.823 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.053 16.959 0.648 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.478 15.502 2.541 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.359 16.745 0.192 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.783 15.288 2.083 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.224 15.910 0.909 1.00 0.00 C ATOM 0 H PHE A 12 1.658 14.294 1.379 1.00 0.00 H new ATOM 0 HA PHE A 12 1.597 17.154 0.370 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.038 15.854 3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.882 17.563 2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.386 17.603 0.094 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.139 15.024 3.448 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.700 17.225 -0.714 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.450 14.643 2.635 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.232 15.746 0.556 1.00 0.00 H new ATOM 188 N PRO A 13 3.620 17.856 1.736 1.00 0.00 N ATOM 189 CA PRO A 13 4.994 18.179 2.191 1.00 0.00 C ATOM 190 C PRO A 13 5.226 17.657 3.612 1.00 0.00 C ATOM 191 O PRO A 13 6.341 17.621 4.095 1.00 0.00 O ATOM 192 CB PRO A 13 5.009 19.709 2.156 1.00 0.00 C ATOM 193 CG PRO A 13 3.630 20.209 1.679 1.00 0.00 C ATOM 194 CD PRO A 13 2.731 18.997 1.409 1.00 0.00 C ATOM 0 HA PRO A 13 5.776 17.728 1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.233 20.107 3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.792 20.063 1.485 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.180 20.852 2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.738 20.808 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.838 19.007 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.394 18.965 0.373 1.00 0.00 H new ATOM 202 N ASP A 14 4.184 17.252 4.284 1.00 0.00 N ATOM 203 CA ASP A 14 4.347 16.734 5.672 1.00 0.00 C ATOM 204 C ASP A 14 4.960 15.331 5.645 1.00 0.00 C ATOM 205 O ASP A 14 5.207 14.731 6.672 1.00 0.00 O ATOM 206 CB ASP A 14 2.930 16.689 6.247 1.00 0.00 C ATOM 207 CG ASP A 14 2.069 15.745 5.405 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.619 15.088 4.537 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.873 15.696 5.643 1.00 0.00 O ATOM 0 H ASP A 14 3.227 17.257 3.932 1.00 0.00 H new ATOM 0 HA ASP A 14 5.010 17.359 6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.956 16.349 7.282 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.496 17.689 6.251 1.00 0.00 H new