USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 Set 1.1: A 4 THR OG1 : rot 128:sc= 1.33 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.301 USER MOD Single : A 1 GLY N :NH3+ -97:sc= -0.0233 (180deg=-0.73) USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0509) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.518 -7.457 2.776 1.00 0.00 N ATOM 2 CA GLY A 1 6.021 -6.115 2.363 1.00 0.00 C ATOM 3 C GLY A 1 6.809 -4.974 2.985 1.00 0.00 C ATOM 4 O GLY A 1 6.222 -4.010 3.480 1.00 0.00 O ATOM 0 H1 GLY A 1 7.159 -7.829 2.047 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.029 -7.375 3.678 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.713 -8.105 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.070 -6.034 1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.972 -6.020 2.643 1.00 0.00 H new ATOM 10 N ARG A 2 8.141 -5.077 2.957 1.00 0.00 N ATOM 11 CA ARG A 2 9.001 -4.035 3.522 1.00 0.00 C ATOM 12 C ARG A 2 9.092 -2.844 2.573 1.00 0.00 C ATOM 13 O ARG A 2 9.359 -3.011 1.390 1.00 0.00 O ATOM 14 CB ARG A 2 10.405 -4.578 3.814 1.00 0.00 C ATOM 15 CG ARG A 2 11.191 -4.976 2.573 1.00 0.00 C ATOM 16 CD ARG A 2 12.621 -5.343 2.927 1.00 0.00 C ATOM 17 NE ARG A 2 13.367 -5.860 1.779 1.00 0.00 N ATOM 18 CZ ARG A 2 14.646 -6.238 1.828 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.330 -6.166 2.968 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.245 -6.692 0.732 1.00 0.00 N ATOM 0 H ARG A 2 8.644 -5.866 2.552 1.00 0.00 H new ATOM 0 HA ARG A 2 8.555 -3.708 4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.969 -3.821 4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.318 -5.445 4.469 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.705 -5.822 2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.190 -4.153 1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.131 -4.464 3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.615 -6.091 3.719 1.00 0.00 H new ATOM 0 HE ARG A 2 12.879 -5.936 0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.877 -5.820 3.814 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.307 -6.457 2.996 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.727 -6.751 -0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.222 -6.981 0.768 1.00 0.00 H new ATOM 34 N CYS A 3 8.869 -1.645 3.098 1.00 0.00 N ATOM 35 CA CYS A 3 8.925 -0.430 2.283 1.00 0.00 C ATOM 36 C CYS A 3 10.046 0.495 2.750 1.00 0.00 C ATOM 37 O CYS A 3 10.302 0.617 3.950 1.00 0.00 O ATOM 38 CB CYS A 3 7.581 0.307 2.328 1.00 0.00 C ATOM 39 SG CYS A 3 6.148 -0.714 1.835 1.00 0.00 S ATOM 0 H CYS A 3 8.648 -1.485 4.081 1.00 0.00 H new ATOM 0 HA CYS A 3 9.133 -0.726 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.417 0.678 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.635 1.177 1.674 1.00 0.00 H new ATOM 44 N THR A 4 10.713 1.145 1.791 1.00 0.00 N ATOM 45 CA THR A 4 11.812 2.065 2.098 1.00 0.00 C ATOM 46 C THR A 4 11.303 3.314 2.829 1.00 0.00 C ATOM 47 O THR A 4 10.169 3.345 3.312 1.00 0.00 O ATOM 48 CB THR A 4 12.561 2.497 0.814 1.00 0.00 C ATOM 49 OG1 THR A 4 11.686 3.242 -0.042 1.00 0.00 O ATOM 50 CG2 THR A 4 13.101 1.291 0.059 1.00 0.00 C ATOM 0 H THR A 4 10.511 1.051 0.796 1.00 0.00 H new ATOM 0 HA THR A 4 12.502 1.527 2.748 1.00 0.00 H new ATOM 0 HB THR A 4 13.401 3.124 1.114 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.111 4.091 -0.285 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.622 1.627 -0.838 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.794 0.743 0.697 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.275 0.639 -0.224 1.00 0.00 H new ATOM 58 N LYS A 5 12.144 4.347 2.891 1.00 0.00 N ATOM 59 CA LYS A 5 11.780 5.603 3.542 1.00 0.00 C ATOM 60 C LYS A 5 11.776 6.748 2.528 1.00 0.00 C ATOM 61 O LYS A 5 12.303 7.833 2.786 1.00 0.00 O ATOM 62 CB LYS A 5 12.724 5.918 4.717 1.00 0.00 C ATOM 63 CG LYS A 5 14.201 6.025 4.347 1.00 0.00 C ATOM 64 CD LYS A 5 14.861 4.658 4.233 1.00 0.00 C ATOM 65 CE LYS A 5 16.366 4.777 4.037 1.00 0.00 C ATOM 66 NZ LYS A 5 16.714 5.513 2.788 1.00 0.00 N ATOM 0 H LYS A 5 13.085 4.337 2.497 1.00 0.00 H new ATOM 0 HA LYS A 5 10.774 5.494 3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.410 6.857 5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.610 5.142 5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.300 6.555 3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.721 6.617 5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.655 4.078 5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.426 4.112 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.803 5.291 4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.807 3.781 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.743 5.482 2.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 16.236 5.068 1.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.406 6.503 2.871 1.00 0.00 H new ATOM 80 N SER A 6 11.172 6.487 1.369 1.00 0.00 N ATOM 81 CA SER A 6 11.083 7.475 0.297 1.00 0.00 C ATOM 82 C SER A 6 9.674 7.546 -0.269 1.00 0.00 C ATOM 83 O SER A 6 8.798 6.780 0.133 1.00 0.00 O ATOM 84 CB SER A 6 12.063 7.131 -0.819 1.00 0.00 C ATOM 85 OG SER A 6 11.793 5.852 -1.368 1.00 0.00 O ATOM 0 H SER A 6 10.734 5.592 1.149 1.00 0.00 H new ATOM 0 HA SER A 6 11.337 8.448 0.718 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.003 7.885 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.081 7.155 -0.431 1.00 0.00 H new ATOM 0 HG SER A 6 12.436 5.660 -2.082 1.00 0.00 H new ATOM 91 N ILE A 7 9.466 8.473 -1.203 1.00 0.00 N ATOM 92 CA ILE A 7 8.158 8.651 -1.823 1.00 0.00 C ATOM 93 C ILE A 7 8.270 8.659 -3.349 1.00 0.00 C ATOM 94 O ILE A 7 8.863 9.569 -3.930 1.00 0.00 O ATOM 95 CB ILE A 7 7.500 9.973 -1.366 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.601 10.138 0.157 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.044 10.022 -1.811 1.00 0.00 C ATOM 98 CD1 ILE A 7 7.234 8.899 0.946 1.00 0.00 C ATOM 0 H ILE A 7 10.186 9.110 -1.545 1.00 0.00 H new ATOM 0 HA ILE A 7 7.539 7.811 -1.508 1.00 0.00 H new ATOM 0 HB ILE A 7 8.036 10.799 -1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.620 10.428 0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.950 10.956 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.594 10.959 -1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.993 9.957 -2.898 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.501 9.185 -1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.333 9.104 2.012 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.204 8.618 0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.900 8.081 0.670 1.00 0.00 H new ATOM 110 N PRO A 8 7.686 7.646 -4.021 1.00 0.00 N ATOM 111 CA PRO A 8 6.972 6.546 -3.368 1.00 0.00 C ATOM 112 C PRO A 8 7.933 5.527 -2.748 1.00 0.00 C ATOM 113 O PRO A 8 8.988 5.236 -3.316 1.00 0.00 O ATOM 114 CB PRO A 8 6.166 5.897 -4.507 1.00 0.00 C ATOM 115 CG PRO A 8 6.399 6.748 -5.716 1.00 0.00 C ATOM 116 CD PRO A 8 7.685 7.484 -5.477 1.00 0.00 C ATOM 0 HA PRO A 8 6.350 6.900 -2.546 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.494 4.872 -4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.105 5.854 -4.259 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.464 6.135 -6.615 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.575 7.445 -5.864 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.549 6.917 -5.824 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.706 8.444 -5.993 1.00 0.00 H new ATOM 124 N PRO A 9 7.581 4.971 -1.570 1.00 0.00 N ATOM 125 CA PRO A 9 8.421 3.982 -0.877 1.00 0.00 C ATOM 126 C PRO A 9 8.584 2.693 -1.676 1.00 0.00 C ATOM 127 O PRO A 9 7.608 2.155 -2.204 1.00 0.00 O ATOM 128 CB PRO A 9 7.653 3.689 0.418 1.00 0.00 C ATOM 129 CG PRO A 9 6.252 4.113 0.142 1.00 0.00 C ATOM 130 CD PRO A 9 6.344 5.260 -0.824 1.00 0.00 C ATOM 0 HA PRO A 9 9.430 4.363 -0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.701 2.631 0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.073 4.240 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.673 3.292 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.749 4.417 1.060 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.477 5.303 -1.483 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.399 6.218 -0.308 1.00 0.00 H new ATOM 138 N ILE A 10 9.815 2.190 -1.746 1.00 0.00 N ATOM 139 CA ILE A 10 10.088 0.950 -2.462 1.00 0.00 C ATOM 140 C ILE A 10 9.689 -0.236 -1.592 1.00 0.00 C ATOM 141 O ILE A 10 10.414 -0.607 -0.666 1.00 0.00 O ATOM 142 CB ILE A 10 11.581 0.819 -2.850 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.080 2.098 -3.532 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.793 -0.387 -3.755 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.292 2.480 -4.765 1.00 0.00 C ATOM 0 H ILE A 10 10.634 2.621 -1.317 1.00 0.00 H new ATOM 0 HA ILE A 10 9.504 0.964 -3.382 1.00 0.00 H new ATOM 0 HB ILE A 10 12.159 0.672 -1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.039 2.920 -2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.127 1.967 -3.807 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.848 -0.464 -4.018 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.482 -1.292 -3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.201 -0.270 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.704 3.394 -5.191 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.354 1.677 -5.500 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.249 2.644 -4.494 1.00 0.00 H new ATOM 157 N CYS A 11 8.523 -0.813 -1.874 1.00 0.00 N ATOM 158 CA CYS A 11 8.027 -1.941 -1.095 1.00 0.00 C ATOM 159 C CYS A 11 8.455 -3.278 -1.700 1.00 0.00 C ATOM 160 O CYS A 11 8.124 -3.594 -2.845 1.00 0.00 O ATOM 161 CB CYS A 11 6.505 -1.865 -0.965 1.00 0.00 C ATOM 162 SG CYS A 11 5.908 -0.345 -0.150 1.00 0.00 S ATOM 0 H CYS A 11 7.908 -0.519 -2.633 1.00 0.00 H new ATOM 0 HA CYS A 11 8.468 -1.881 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.061 -1.931 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.155 -2.730 -0.401 1.00 0.00 H new ATOM 167 N PHE A 12 9.194 -4.055 -0.908 1.00 0.00 N ATOM 168 CA PHE A 12 9.684 -5.366 -1.322 1.00 0.00 C ATOM 169 C PHE A 12 8.758 -6.472 -0.818 1.00 0.00 C ATOM 170 O PHE A 12 8.205 -6.375 0.283 1.00 0.00 O ATOM 171 CB PHE A 12 11.099 -5.616 -0.786 1.00 0.00 C ATOM 172 CG PHE A 12 12.110 -4.566 -1.165 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.019 -3.275 -0.667 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.162 -4.879 -2.010 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.954 -2.317 -1.009 1.00 0.00 C ATOM 176 CE2 PHE A 12 14.101 -3.926 -2.355 1.00 0.00 C ATOM 177 CZ PHE A 12 13.996 -2.643 -1.855 1.00 0.00 C ATOM 0 H PHE A 12 9.469 -3.792 0.038 1.00 0.00 H new ATOM 0 HA PHE A 12 9.706 -5.379 -2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.055 -5.683 0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.445 -6.583 -1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.207 -3.015 -0.004 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.249 -5.881 -2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.870 -1.315 -0.615 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.916 -4.184 -3.015 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.727 -1.896 -2.125 1.00 0.00 H new ATOM 187 N PRO A 13 8.592 -7.549 -1.612 1.00 0.00 N ATOM 188 CA PRO A 13 7.742 -8.695 -1.249 1.00 0.00 C ATOM 189 C PRO A 13 8.134 -9.328 0.090 1.00 0.00 C ATOM 190 O PRO A 13 7.298 -9.930 0.765 1.00 0.00 O ATOM 191 CB PRO A 13 7.957 -9.693 -2.396 1.00 0.00 C ATOM 192 CG PRO A 13 9.194 -9.234 -3.092 1.00 0.00 C ATOM 193 CD PRO A 13 9.233 -7.744 -2.921 1.00 0.00 C ATOM 0 HA PRO A 13 6.703 -8.391 -1.121 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.073 -10.708 -2.017 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.104 -9.702 -3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.080 -9.700 -2.661 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.172 -9.506 -4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.254 -7.362 -2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.692 -7.231 -3.717 1.00 0.00 H new ATOM 201 N ASP A 14 9.409 -9.190 0.469 1.00 0.00 N ATOM 202 CA ASP A 14 9.905 -9.751 1.724 1.00 0.00 C ATOM 203 C ASP A 14 9.448 -8.913 2.917 1.00 0.00 C ATOM 204 O ASP A 14 8.864 -9.494 3.855 1.00 0.00 O ATOM 205 CB ASP A 14 11.436 -9.828 1.700 1.00 0.00 C ATOM 206 CG ASP A 14 12.013 -10.387 2.988 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.712 -11.553 3.319 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.762 -9.654 3.668 1.00 0.00 O ATOM 209 OXT ASP A 14 9.678 -7.686 2.905 1.00 0.00 O ATOM 0 H ASP A 14 10.114 -8.694 -0.077 1.00 0.00 H new ATOM 0 HA ASP A 14 9.495 -10.755 1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.752 -10.452 0.864 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.843 -8.832 1.526 1.00 0.00 H new TER 214 ASP A 14