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+ 151:sc= -0.752 (180deg=-1.04) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.265 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 43:sc= 0.052 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.104 14.922 4.515 1.00 0.00 N ATOM 2 CA GLY A 1 5.574 13.508 4.502 1.00 0.00 C ATOM 3 C GLY A 1 4.376 12.571 4.669 1.00 0.00 C ATOM 4 O GLY A 1 4.501 11.470 5.168 1.00 0.00 O ATOM 0 H2 GLY A 1 5.857 15.535 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.089 13.293 3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.292 13.345 5.306 1.00 0.00 H new ATOM 8 N ARG A 2 3.215 12.999 4.256 1.00 0.00 N ATOM 9 CA ARG A 2 2.009 12.132 4.391 1.00 0.00 C ATOM 10 C ARG A 2 1.394 11.862 3.015 1.00 0.00 C ATOM 11 O ARG A 2 1.328 12.735 2.173 1.00 0.00 O ATOM 12 CB ARG A 2 1.041 12.932 5.264 1.00 0.00 C ATOM 13 CG ARG A 2 1.648 13.121 6.656 1.00 0.00 C ATOM 14 CD ARG A 2 0.625 13.800 7.570 1.00 0.00 C ATOM 15 NE ARG A 2 1.381 14.128 8.811 1.00 0.00 N ATOM 16 CZ ARG A 2 0.766 14.148 9.963 1.00 0.00 C ATOM 17 NH1 ARG A 2 0.686 15.261 10.639 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.232 13.056 10.435 1.00 0.00 N ATOM 0 H ARG A 2 3.049 13.911 3.831 1.00 0.00 H new ATOM 0 HA ARG A 2 2.245 11.162 4.828 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.840 13.902 4.808 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.087 12.411 5.339 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.939 12.156 7.072 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.552 13.726 6.591 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.216 14.698 7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.216 13.139 7.782 1.00 0.00 H new ATOM 0 HE ARG A 2 2.378 14.337 8.761 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.104 16.114 10.268 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.206 15.278 11.539 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.295 12.187 9.905 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.248 13.071 11.335 1.00 0.00 H new ATOM 32 N CYS A 3 0.942 10.660 2.783 1.00 0.00 N ATOM 33 CA CYS A 3 0.332 10.336 1.461 1.00 0.00 C ATOM 34 C CYS A 3 -1.085 9.788 1.654 1.00 0.00 C ATOM 35 O CYS A 3 -1.509 9.512 2.759 1.00 0.00 O ATOM 36 CB CYS A 3 1.243 9.269 0.855 1.00 0.00 C ATOM 37 SG CYS A 3 2.788 10.035 0.307 1.00 0.00 S ATOM 0 H CYS A 3 0.968 9.889 3.450 1.00 0.00 H new ATOM 0 HA CYS A 3 0.249 11.212 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.451 8.492 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.746 8.786 0.014 1.00 0.00 H new ATOM 42 N THR A 4 -1.819 9.627 0.587 1.00 0.00 N ATOM 43 CA THR A 4 -3.206 9.096 0.710 1.00 0.00 C ATOM 44 C THR A 4 -3.326 7.753 -0.014 1.00 0.00 C ATOM 45 O THR A 4 -2.523 7.422 -0.864 1.00 0.00 O ATOM 46 CB THR A 4 -4.094 10.147 0.042 1.00 0.00 C ATOM 47 OG1 THR A 4 -3.854 10.145 -1.359 1.00 0.00 O ATOM 48 CG2 THR A 4 -3.771 11.529 0.614 1.00 0.00 C ATOM 0 H THR A 4 -1.518 9.840 -0.364 1.00 0.00 H new ATOM 0 HA THR A 4 -3.490 8.922 1.748 1.00 0.00 H new ATOM 0 HB THR A 4 -5.141 9.913 0.233 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.529 10.696 -1.807 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.404 12.277 0.137 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.954 11.530 1.689 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.724 11.766 0.424 1.00 0.00 H new ATOM 56 N LYS A 5 -4.322 6.977 0.315 1.00 0.00 N ATOM 57 CA LYS A 5 -4.491 5.656 -0.356 1.00 0.00 C ATOM 58 C LYS A 5 -5.966 5.418 -0.691 1.00 0.00 C ATOM 59 O LYS A 5 -6.408 5.916 -1.714 1.00 0.00 O ATOM 60 CB LYS A 5 -4.001 4.628 0.664 1.00 0.00 C ATOM 61 CG LYS A 5 -4.031 3.233 0.037 1.00 0.00 C ATOM 62 CD LYS A 5 -3.453 2.217 1.025 1.00 0.00 C ATOM 63 CE LYS A 5 -4.375 2.108 2.241 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.504 0.645 2.492 1.00 0.00 N ATOM 65 OXT LYS A 5 -6.628 4.744 0.080 1.00 0.00 O ATOM 0 H LYS A 5 -5.026 7.200 1.019 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.938 5.595 -1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.988 4.872 0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.632 4.653 1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.054 2.962 -0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.454 3.226 -0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.350 1.244 0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.455 2.525 1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.953 2.622 3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.346 2.562 2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.123 0.487 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.915 0.184 1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.565 0.242 2.684 1.00 0.00 H new ATOM 79 N SER A 6 -11.168 6.535 -9.932 1.00 0.00 N ATOM 80 CA SER A 6 -10.739 7.600 -8.982 1.00 0.00 C ATOM 81 C SER A 6 -9.463 8.278 -9.488 1.00 0.00 C ATOM 82 O SER A 6 -9.008 8.025 -10.586 1.00 0.00 O ATOM 83 CB SER A 6 -10.472 6.871 -7.664 1.00 0.00 C ATOM 84 OG SER A 6 -11.700 6.405 -7.123 1.00 0.00 O ATOM 0 HA SER A 6 -11.491 8.381 -8.871 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.794 6.033 -7.830 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.983 7.542 -6.958 1.00 0.00 H new ATOM 0 HG SER A 6 -12.246 6.017 -7.838 1.00 0.00 H new ATOM 92 N ILE A 7 -8.882 9.138 -8.697 1.00 0.00 N ATOM 93 CA ILE A 7 -7.637 9.831 -9.135 1.00 0.00 C ATOM 94 C ILE A 7 -6.426 9.274 -8.376 1.00 0.00 C ATOM 95 O ILE A 7 -6.580 8.643 -7.349 1.00 0.00 O ATOM 96 CB ILE A 7 -7.859 11.303 -8.785 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.323 11.419 -7.332 1.00 0.00 C ATOM 98 CG2 ILE A 7 -8.926 11.891 -9.709 1.00 0.00 C ATOM 99 CD1 ILE A 7 -7.764 12.704 -6.718 1.00 0.00 C ATOM 0 H ILE A 7 -9.215 9.391 -7.767 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.438 9.691 -10.197 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.925 11.851 -8.912 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.412 11.426 -7.286 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.985 10.554 -6.761 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.085 12.940 -9.460 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.595 11.810 -10.744 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.859 11.343 -9.582 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.095 12.786 -5.683 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.675 12.679 -6.750 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.124 13.564 -7.283 1.00 0.00 H new ATOM 111 N PRO A 8 -5.254 9.525 -8.906 1.00 0.00 N ATOM 112 CA PRO A 8 -4.007 9.040 -8.269 1.00 0.00 C ATOM 113 C PRO A 8 -3.849 9.647 -6.867 1.00 0.00 C ATOM 114 O PRO A 8 -4.309 10.743 -6.615 1.00 0.00 O ATOM 115 CB PRO A 8 -2.921 9.556 -9.217 1.00 0.00 C ATOM 116 CG PRO A 8 -3.594 10.323 -10.373 1.00 0.00 C ATOM 117 CD PRO A 8 -5.114 10.301 -10.163 1.00 0.00 C ATOM 0 HA PRO A 8 -3.977 7.959 -8.130 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.232 10.209 -8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.334 8.724 -9.607 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.232 11.351 -10.405 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.338 9.865 -11.329 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.525 11.306 -10.067 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.632 9.823 -10.995 1.00 0.00 H new ATOM 125 N PRO A 9 -3.201 8.912 -5.996 1.00 0.00 N ATOM 126 CA PRO A 9 -2.982 9.387 -4.610 1.00 0.00 C ATOM 127 C PRO A 9 -2.146 10.671 -4.607 1.00 0.00 C ATOM 128 O PRO A 9 -1.352 10.908 -5.496 1.00 0.00 O ATOM 129 CB PRO A 9 -2.211 8.227 -3.973 1.00 0.00 C ATOM 130 CG PRO A 9 -2.015 7.122 -5.030 1.00 0.00 C ATOM 131 CD PRO A 9 -2.656 7.578 -6.348 1.00 0.00 C ATOM 0 HA PRO A 9 -3.903 9.632 -4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.245 8.573 -3.605 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.758 7.836 -3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.953 6.923 -5.176 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.470 6.191 -4.691 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.926 7.638 -7.155 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.438 6.894 -6.677 1.00 0.00 H new ATOM 139 N ILE A 10 -2.319 11.500 -3.614 1.00 0.00 N ATOM 140 CA ILE A 10 -1.534 12.766 -3.556 1.00 0.00 C ATOM 141 C ILE A 10 -0.800 12.872 -2.216 1.00 0.00 C ATOM 142 O ILE A 10 -1.380 12.688 -1.164 1.00 0.00 O ATOM 143 CB ILE A 10 -2.571 13.882 -3.688 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.322 13.726 -5.013 1.00 0.00 C ATOM 145 CG2 ILE A 10 -1.866 15.240 -3.659 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.341 14.858 -5.158 1.00 0.00 C ATOM 0 H ILE A 10 -2.969 11.356 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.777 12.818 -4.338 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.277 13.821 -2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.619 13.746 -5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.828 12.761 -5.045 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.605 16.036 -3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.330 15.352 -2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.160 15.301 -4.487 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.876 14.747 -6.101 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.050 14.817 -4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.824 15.817 -5.145 1.00 0.00 H new ATOM 158 N CYS A 11 0.470 13.167 -2.246 1.00 0.00 N ATOM 159 CA CYS A 11 1.239 13.283 -0.974 1.00 0.00 C ATOM 160 C CYS A 11 1.441 14.757 -0.610 1.00 0.00 C ATOM 161 O CYS A 11 1.365 15.630 -1.451 1.00 0.00 O ATOM 162 CB CYS A 11 2.583 12.614 -1.261 1.00 0.00 C ATOM 163 SG CYS A 11 2.334 10.835 -1.491 1.00 0.00 S ATOM 0 H CYS A 11 1.009 13.333 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 11 0.722 12.817 -0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.034 13.047 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.273 12.792 -0.437 1.00 0.00 H new ATOM 168 N PHE A 12 1.697 15.040 0.638 1.00 0.00 N ATOM 169 CA PHE A 12 1.903 16.456 1.054 1.00 0.00 C ATOM 170 C PHE A 12 3.339 16.659 1.551 1.00 0.00 C ATOM 171 O PHE A 12 4.019 15.706 1.876 1.00 0.00 O ATOM 172 CB PHE A 12 0.905 16.684 2.191 1.00 0.00 C ATOM 173 CG PHE A 12 -0.485 16.329 1.720 1.00 0.00 C ATOM 174 CD1 PHE A 12 -0.911 16.716 0.443 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.348 15.613 2.559 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.199 16.388 0.006 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.636 15.285 2.121 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.062 15.672 0.845 1.00 0.00 C ATOM 0 H PHE A 12 1.772 14.352 1.387 1.00 0.00 H new ATOM 0 HA PHE A 12 1.750 17.154 0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.175 16.075 3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.936 17.725 2.513 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.245 17.268 -0.204 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.020 15.314 3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.528 16.687 -0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.302 14.733 2.768 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.056 15.418 0.508 1.00 0.00 H new ATOM 188 N PRO A 13 3.759 17.900 1.595 1.00 0.00 N ATOM 189 CA PRO A 13 5.128 18.228 2.056 1.00 0.00 C ATOM 190 C PRO A 13 5.329 17.778 3.506 1.00 0.00 C ATOM 191 O PRO A 13 6.434 17.751 4.010 1.00 0.00 O ATOM 192 CB PRO A 13 5.167 19.754 1.941 1.00 0.00 C ATOM 193 CG PRO A 13 3.805 20.247 1.414 1.00 0.00 C ATOM 194 CD PRO A 13 2.893 19.034 1.188 1.00 0.00 C ATOM 0 HA PRO A 13 5.913 17.735 1.483 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.380 20.200 2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.966 20.061 1.267 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.350 20.933 2.128 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.938 20.798 0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.987 19.090 1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.578 18.951 0.148 1.00 0.00 H new ATOM 202 N ASP A 14 4.269 17.426 4.181 1.00 0.00 N ATOM 203 CA ASP A 14 4.401 16.979 5.597 1.00 0.00 C ATOM 204 C ASP A 14 4.883 15.526 5.650 1.00 0.00 C ATOM 205 O ASP A 14 5.053 14.958 6.710 1.00 0.00 O ATOM 206 CB ASP A 14 2.994 17.099 6.182 1.00 0.00 C ATOM 207 CG ASP A 14 2.034 16.212 5.388 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.509 15.441 4.571 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.838 16.319 5.610 1.00 0.00 O ATOM 0 H ASP A 14 3.318 17.429 3.813 1.00 0.00 H new ATOM 0 HA ASP A 14 5.126 17.574 6.153 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.998 16.801 7.231 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.661 18.136 6.146 1.00 0.00 H new TER 214 ASP A 14