USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 162:sc= -0.194 (180deg=-0.486) USER MOD Single : A 4 THR OG1 : rot 152:sc= 1.61 USER MOD Single : A 5 LYS NZ :NH3+ -171:sc=-0.00229 (180deg=-0.0975) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.539 -1.903 1.209 1.00 0.00 N ATOM 2 CA GLY A 1 -8.028 -3.025 1.947 1.00 0.00 C ATOM 3 C GLY A 1 -6.798 -3.568 1.288 1.00 0.00 C ATOM 4 O GLY A 1 -6.662 -4.769 1.093 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.528 -1.729 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.797 -2.722 2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.788 -3.804 2.010 1.00 0.00 H new ATOM 8 N ARG A 2 -5.907 -2.672 0.916 1.00 0.00 N ATOM 9 CA ARG A 2 -4.668 -3.018 0.246 1.00 0.00 C ATOM 10 C ARG A 2 -3.574 -2.095 0.692 1.00 0.00 C ATOM 11 O ARG A 2 -3.819 -0.915 0.933 1.00 0.00 O ATOM 12 CB ARG A 2 -4.815 -2.967 -1.278 1.00 0.00 C ATOM 13 CG ARG A 2 -5.593 -4.127 -1.872 1.00 0.00 C ATOM 14 CD ARG A 2 -5.809 -3.945 -3.354 1.00 0.00 C ATOM 15 NE ARG A 2 -6.705 -2.817 -3.639 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.408 -1.769 -4.422 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.177 -1.626 -4.923 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.340 -0.863 -4.685 1.00 0.00 N ATOM 0 H ARG A 2 -6.023 -1.671 1.072 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.413 -4.042 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.310 -2.035 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.822 -2.944 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.054 -5.058 -1.693 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.557 -4.215 -1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.849 -3.780 -3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.229 -4.858 -3.775 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.629 -2.832 -3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.457 -2.316 -4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.958 -0.827 -5.518 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.276 -0.965 -4.293 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.121 -0.064 -5.280 1.00 0.00 H new ATOM 32 N ALA A 3 -2.396 -2.627 0.818 1.00 0.00 N ATOM 33 CA ALA A 3 -1.231 -1.903 1.261 1.00 0.00 C ATOM 34 C ALA A 3 -0.013 -2.385 0.527 1.00 0.00 C ATOM 35 O ALA A 3 0.182 -3.592 0.378 1.00 0.00 O ATOM 36 CB ALA A 3 -1.053 -2.104 2.777 1.00 0.00 C ATOM 0 H ALA A 3 -2.208 -3.608 0.610 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.363 -0.842 1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.173 -1.558 3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.934 -1.732 3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.926 -3.165 2.991 1.00 0.00 H new ATOM 41 N THR A 4 0.790 -1.473 0.047 1.00 0.00 N ATOM 42 CA THR A 4 2.006 -1.846 -0.587 1.00 0.00 C ATOM 43 C THR A 4 3.016 -2.205 0.483 1.00 0.00 C ATOM 44 O THR A 4 3.135 -1.511 1.508 1.00 0.00 O ATOM 45 CB THR A 4 2.538 -0.736 -1.515 1.00 0.00 C ATOM 46 OG1 THR A 4 2.565 0.509 -0.815 1.00 0.00 O ATOM 47 CG2 THR A 4 1.669 -0.604 -2.758 1.00 0.00 C ATOM 0 H THR A 4 0.616 -0.469 0.088 1.00 0.00 H new ATOM 0 HA THR A 4 1.825 -2.711 -1.226 1.00 0.00 H new ATOM 0 HB THR A 4 3.548 -1.004 -1.825 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.273 1.077 -1.185 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.065 0.186 -3.397 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.670 -1.547 -3.304 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.649 -0.356 -2.464 1.00 0.00 H new ATOM 55 N LYS A 5 3.704 -3.292 0.281 1.00 0.00 N ATOM 56 CA LYS A 5 4.637 -3.796 1.263 1.00 0.00 C ATOM 57 C LYS A 5 6.053 -3.514 0.817 1.00 0.00 C ATOM 58 O LYS A 5 7.014 -4.177 1.224 1.00 0.00 O ATOM 59 CB LYS A 5 4.392 -5.287 1.490 1.00 0.00 C ATOM 60 CG LYS A 5 2.948 -5.612 1.910 1.00 0.00 C ATOM 61 CD LYS A 5 2.517 -4.873 3.186 1.00 0.00 C ATOM 62 CE LYS A 5 3.339 -5.275 4.408 1.00 0.00 C ATOM 63 NZ LYS A 5 3.182 -6.706 4.736 1.00 0.00 N ATOM 0 H LYS A 5 3.638 -3.857 -0.566 1.00 0.00 H new ATOM 0 HA LYS A 5 4.486 -3.288 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.627 -5.830 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.076 -5.647 2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.271 -5.349 1.097 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.854 -6.686 2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.611 -3.799 3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.464 -5.076 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.391 -5.059 4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.035 -4.672 5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.631 -6.903 5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.170 -6.941 4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.634 -7.283 3.998 1.00 0.00 H new ATOM 77 N SER A 6 6.158 -2.509 0.009 1.00 0.00 N ATOM 78 CA SER A 6 7.387 -2.027 -0.507 1.00 0.00 C ATOM 79 C SER A 6 7.290 -0.513 -0.530 1.00 0.00 C ATOM 80 O SER A 6 6.193 0.028 -0.342 1.00 0.00 O ATOM 81 CB SER A 6 7.611 -2.596 -1.915 1.00 0.00 C ATOM 82 OG SER A 6 6.490 -2.340 -2.761 1.00 0.00 O ATOM 0 H SER A 6 5.350 -1.982 -0.321 1.00 0.00 H new ATOM 0 HA SER A 6 8.234 -2.337 0.106 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.507 -2.153 -2.350 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.785 -3.670 -1.852 1.00 0.00 H new ATOM 0 HG SER A 6 6.661 -2.712 -3.652 1.00 0.00 H new ATOM 88 N ILE A 7 8.390 0.158 -0.729 1.00 0.00 N ATOM 89 CA ILE A 7 8.401 1.606 -0.784 1.00 0.00 C ATOM 90 C ILE A 7 7.862 2.071 -2.148 1.00 0.00 C ATOM 91 O ILE A 7 8.284 1.545 -3.184 1.00 0.00 O ATOM 92 CB ILE A 7 9.843 2.151 -0.569 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.409 1.689 0.782 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.906 3.667 -0.688 1.00 0.00 C ATOM 95 CD1 ILE A 7 9.592 2.114 1.991 1.00 0.00 C ATOM 0 H ILE A 7 9.305 -0.275 -0.858 1.00 0.00 H new ATOM 0 HA ILE A 7 7.765 1.994 0.011 1.00 0.00 H new ATOM 0 HB ILE A 7 10.463 1.737 -1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.485 0.602 0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.421 2.079 0.889 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.931 4.002 -0.531 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.574 3.968 -1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.258 4.118 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.067 1.744 2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.536 3.202 2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.586 1.702 1.913 1.00 0.00 H new ATOM 107 N PRO A 8 6.928 3.049 -2.180 1.00 0.00 N ATOM 108 CA PRO A 8 6.402 3.712 -0.993 1.00 0.00 C ATOM 109 C PRO A 8 5.194 2.971 -0.412 1.00 0.00 C ATOM 110 O PRO A 8 4.381 2.413 -1.161 1.00 0.00 O ATOM 111 CB PRO A 8 5.986 5.086 -1.527 1.00 0.00 C ATOM 112 CG PRO A 8 5.682 4.880 -2.983 1.00 0.00 C ATOM 113 CD PRO A 8 6.288 3.556 -3.398 1.00 0.00 C ATOM 0 HA PRO A 8 7.127 3.755 -0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.114 5.465 -0.995 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.784 5.816 -1.393 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.605 4.877 -3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.096 5.693 -3.579 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.526 2.867 -3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.012 3.685 -4.203 1.00 0.00 H new ATOM 121 N PRO A 9 5.058 2.934 0.916 1.00 0.00 N ATOM 122 CA PRO A 9 3.954 2.252 1.549 1.00 0.00 C ATOM 123 C PRO A 9 2.666 3.085 1.508 1.00 0.00 C ATOM 124 O PRO A 9 2.435 3.971 2.351 1.00 0.00 O ATOM 125 CB PRO A 9 4.437 2.029 2.981 1.00 0.00 C ATOM 126 CG PRO A 9 5.378 3.157 3.243 1.00 0.00 C ATOM 127 CD PRO A 9 5.964 3.554 1.907 1.00 0.00 C ATOM 0 HA PRO A 9 3.696 1.322 1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.605 2.036 3.685 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.935 1.065 3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.857 3.997 3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.163 2.853 3.935 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.998 4.637 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.985 3.190 1.796 1.00 0.00 H new ATOM 135 N ILE A 10 1.871 2.847 0.513 1.00 0.00 N ATOM 136 CA ILE A 10 0.634 3.533 0.350 1.00 0.00 C ATOM 137 C ILE A 10 -0.481 2.552 0.627 1.00 0.00 C ATOM 138 O ILE A 10 -0.432 1.388 0.185 1.00 0.00 O ATOM 139 CB ILE A 10 0.493 4.190 -1.074 1.00 0.00 C ATOM 140 CG1 ILE A 10 -0.835 4.956 -1.218 1.00 0.00 C ATOM 141 CG2 ILE A 10 0.655 3.172 -2.199 1.00 0.00 C ATOM 142 CD1 ILE A 10 -0.982 6.128 -0.263 1.00 0.00 C ATOM 0 H ILE A 10 2.068 2.162 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 10 0.586 4.363 1.055 1.00 0.00 H new ATOM 0 HB ILE A 10 1.308 4.908 -1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.922 5.322 -2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.661 4.263 -1.056 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.550 3.673 -3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.642 2.713 -2.135 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.110 2.401 -2.105 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.944 6.614 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.929 5.769 0.765 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.179 6.844 -0.439 1.00 0.00 H new ATOM 154 N ALA A 11 -1.431 2.961 1.417 1.00 0.00 N ATOM 155 CA ALA A 11 -2.489 2.089 1.761 1.00 0.00 C ATOM 156 C ALA A 11 -3.788 2.588 1.224 1.00 0.00 C ATOM 157 O ALA A 11 -4.040 3.796 1.152 1.00 0.00 O ATOM 158 CB ALA A 11 -2.544 1.813 3.263 1.00 0.00 C ATOM 0 H ALA A 11 -1.485 3.893 1.829 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.291 1.127 1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.373 1.138 3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.609 1.353 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.690 2.750 3.800 1.00 0.00 H new ATOM 163 N PHE A 12 -4.578 1.672 0.807 1.00 0.00 N ATOM 164 CA PHE A 12 -5.830 1.940 0.192 1.00 0.00 C ATOM 165 C PHE A 12 -6.934 1.525 1.137 1.00 0.00 C ATOM 166 O PHE A 12 -6.881 0.403 1.679 1.00 0.00 O ATOM 167 CB PHE A 12 -5.944 1.136 -1.116 1.00 0.00 C ATOM 168 CG PHE A 12 -4.862 1.430 -2.124 1.00 0.00 C ATOM 169 CD1 PHE A 12 -5.019 2.446 -3.049 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.688 0.689 -2.142 1.00 0.00 C ATOM 171 CE1 PHE A 12 -4.028 2.719 -3.973 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.697 0.955 -3.061 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.866 1.972 -3.978 1.00 0.00 C ATOM 0 H PHE A 12 -4.367 0.677 0.885 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.913 3.003 -0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.922 0.073 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.913 1.341 -1.571 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.926 3.033 -3.049 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.550 -0.107 -1.425 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.162 3.515 -4.690 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.790 0.369 -3.064 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.090 2.184 -4.699 1.00 0.00 H new ATOM 183 N PRO A 13 -7.940 2.407 1.386 1.00 0.00 N ATOM 184 CA PRO A 13 -9.110 2.089 2.236 1.00 0.00 C ATOM 185 C PRO A 13 -9.843 0.829 1.744 1.00 0.00 C ATOM 186 O PRO A 13 -10.576 0.176 2.499 1.00 0.00 O ATOM 187 CB PRO A 13 -10.020 3.325 2.112 1.00 0.00 C ATOM 188 CG PRO A 13 -9.455 4.141 0.994 1.00 0.00 C ATOM 189 CD PRO A 13 -7.997 3.801 0.899 1.00 0.00 C ATOM 0 HA PRO A 13 -8.817 1.879 3.265 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.049 3.033 1.901 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.035 3.894 3.042 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.965 3.918 0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.592 5.205 1.186 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.630 3.885 -0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.388 4.466 1.511 1.00 0.00 H new ATOM 197 N ASP A 14 -9.602 0.502 0.479 1.00 0.00 N ATOM 198 CA ASP A 14 -10.090 -0.707 -0.192 1.00 0.00 C ATOM 199 C ASP A 14 -9.699 -1.961 0.596 1.00 0.00 C ATOM 200 O ASP A 14 -10.458 -2.933 0.683 1.00 0.00 O ATOM 201 CB ASP A 14 -9.453 -0.772 -1.585 1.00 0.00 C ATOM 202 CG ASP A 14 -9.855 -1.976 -2.396 1.00 0.00 C ATOM 203 OD1 ASP A 14 -10.865 -1.904 -3.100 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.124 -2.982 -2.404 1.00 0.00 O ATOM 0 H ASP A 14 -9.040 1.092 -0.135 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.177 -0.667 -0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.722 0.129 -2.137 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.368 -0.768 -1.476 1.00 0.00 H new