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= -1.26 (180deg=-1.69) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.306 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 37:sc= 0.855 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.292 14.739 4.323 1.00 0.00 N ATOM 2 CA GLY A 1 5.820 13.353 4.182 1.00 0.00 C ATOM 3 C GLY A 1 4.677 12.351 4.358 1.00 0.00 C ATOM 4 O GLY A 1 4.880 11.231 4.780 1.00 0.00 O ATOM 0 H2 GLY A 1 6.041 15.360 4.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.281 13.226 3.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.596 13.170 4.926 1.00 0.00 H new ATOM 8 N ARG A 2 3.475 12.747 4.037 1.00 0.00 N ATOM 9 CA ARG A 2 2.319 11.816 4.187 1.00 0.00 C ATOM 10 C ARG A 2 1.565 11.691 2.861 1.00 0.00 C ATOM 11 O ARG A 2 1.441 12.641 2.114 1.00 0.00 O ATOM 12 CB ARG A 2 1.429 12.459 5.251 1.00 0.00 C ATOM 13 CG ARG A 2 2.222 12.624 6.549 1.00 0.00 C ATOM 14 CD ARG A 2 1.342 13.299 7.603 1.00 0.00 C ATOM 15 NE ARG A 2 2.248 13.531 8.763 1.00 0.00 N ATOM 16 CZ ARG A 2 1.822 14.201 9.799 1.00 0.00 C ATOM 17 NH1 ARG A 2 0.672 13.905 10.340 1.00 0.00 N ATOM 18 NH2 ARG A 2 2.546 15.168 10.294 1.00 0.00 N ATOM 0 H ARG A 2 3.243 13.673 3.678 1.00 0.00 H new ATOM 0 HA ARG A 2 2.632 10.811 4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.073 13.429 4.904 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.549 11.840 5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.557 11.651 6.909 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.115 13.222 6.368 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.928 14.236 7.231 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.499 12.665 7.880 1.00 0.00 H new ATOM 0 HE ARG A 2 3.201 13.166 8.747 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.106 13.150 9.953 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.339 14.429 11.150 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.445 15.400 9.871 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.213 15.691 11.104 1.00 0.00 H new ATOM 32 N CYS A 3 1.062 10.524 2.562 1.00 0.00 N ATOM 33 CA CYS A 3 0.318 10.339 1.283 1.00 0.00 C ATOM 34 C CYS A 3 -1.058 9.727 1.556 1.00 0.00 C ATOM 35 O CYS A 3 -1.270 9.072 2.558 1.00 0.00 O ATOM 36 CB CYS A 3 1.177 9.379 0.460 1.00 0.00 C ATOM 37 SG CYS A 3 2.632 10.256 -0.166 1.00 0.00 S ATOM 0 H CYS A 3 1.134 9.692 3.147 1.00 0.00 H new ATOM 0 HA CYS A 3 0.149 11.282 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.485 8.533 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.597 8.976 -0.370 1.00 0.00 H new ATOM 42 N THR A 4 -1.997 9.935 0.673 1.00 0.00 N ATOM 43 CA THR A 4 -3.359 9.366 0.883 1.00 0.00 C ATOM 44 C THR A 4 -3.636 8.266 -0.144 1.00 0.00 C ATOM 45 O THR A 4 -2.864 8.045 -1.056 1.00 0.00 O ATOM 46 CB THR A 4 -4.315 10.542 0.681 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.404 10.845 -0.704 1.00 0.00 O ATOM 48 CG2 THR A 4 -3.794 11.763 1.440 1.00 0.00 C ATOM 0 H THR A 4 -1.880 10.474 -0.185 1.00 0.00 H new ATOM 0 HA THR A 4 -3.471 8.915 1.869 1.00 0.00 H new ATOM 0 HB THR A 4 -5.302 10.277 1.060 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.131 11.485 -0.853 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.477 12.600 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.727 11.530 2.503 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.806 12.031 1.064 1.00 0.00 H new ATOM 56 N LYS A 5 -4.733 7.572 -0.003 1.00 0.00 N ATOM 57 CA LYS A 5 -5.058 6.486 -0.972 1.00 0.00 C ATOM 58 C LYS A 5 -6.458 6.699 -1.554 1.00 0.00 C ATOM 59 O LYS A 5 -7.090 7.675 -1.186 1.00 0.00 O ATOM 60 CB LYS A 5 -5.008 5.196 -0.153 1.00 0.00 C ATOM 61 CG LYS A 5 -3.588 4.985 0.378 1.00 0.00 C ATOM 62 CD LYS A 5 -3.514 3.645 1.114 1.00 0.00 C ATOM 63 CE LYS A 5 -2.137 3.496 1.762 1.00 0.00 C ATOM 64 NZ LYS A 5 -2.021 2.045 2.083 1.00 0.00 N ATOM 65 OXT LYS A 5 -6.875 5.881 -2.359 1.00 0.00 O ATOM 0 H LYS A 5 -5.418 7.710 0.740 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.365 6.461 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.714 5.251 0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.307 4.349 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.874 5.000 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.315 5.798 1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.293 3.592 1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.691 2.825 0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.345 3.816 1.085 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.055 4.108 2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.101 1.861 2.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.784 1.771 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.097 1.489 1.208 1.00 0.00 H new ATOM 79 N SER A 6 -9.831 5.580 -10.015 1.00 0.00 N ATOM 80 CA SER A 6 -9.979 6.757 -9.111 1.00 0.00 C ATOM 81 C SER A 6 -8.791 7.706 -9.281 1.00 0.00 C ATOM 82 O SER A 6 -7.794 7.368 -9.889 1.00 0.00 O ATOM 83 CB SER A 6 -10.001 6.172 -7.699 1.00 0.00 C ATOM 84 OG SER A 6 -10.341 4.795 -7.762 1.00 0.00 O ATOM 0 HA SER A 6 -10.879 7.333 -9.327 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.026 6.296 -7.228 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.723 6.708 -7.083 1.00 0.00 H new ATOM 0 HG SER A 6 -9.929 4.392 -8.554 1.00 0.00 H new ATOM 92 N ILE A 7 -8.887 8.894 -8.748 1.00 0.00 N ATOM 93 CA ILE A 7 -7.762 9.865 -8.881 1.00 0.00 C ATOM 94 C ILE A 7 -6.503 9.313 -8.199 1.00 0.00 C ATOM 95 O ILE A 7 -6.596 8.533 -7.272 1.00 0.00 O ATOM 96 CB ILE A 7 -8.245 11.130 -8.170 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.824 10.759 -6.803 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.326 11.808 -9.015 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.344 11.765 -5.756 1.00 0.00 C ATOM 0 H ILE A 7 -9.695 9.234 -8.227 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.502 10.056 -9.922 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.407 11.813 -8.035 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.913 10.755 -6.846 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.512 9.752 -6.525 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.671 12.710 -8.509 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.914 12.073 -9.989 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.164 11.125 -9.150 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.756 11.501 -4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.255 11.747 -5.706 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.678 12.765 -6.032 1.00 0.00 H new ATOM 111 N PRO A 8 -5.361 9.736 -8.682 1.00 0.00 N ATOM 112 CA PRO A 8 -4.073 9.277 -8.111 1.00 0.00 C ATOM 113 C PRO A 8 -3.958 9.694 -6.639 1.00 0.00 C ATOM 114 O PRO A 8 -4.616 10.621 -6.209 1.00 0.00 O ATOM 115 CB PRO A 8 -3.041 10.009 -8.974 1.00 0.00 C ATOM 116 CG PRO A 8 -3.785 10.868 -10.016 1.00 0.00 C ATOM 117 CD PRO A 8 -5.296 10.689 -9.817 1.00 0.00 C ATOM 0 HA PRO A 8 -3.950 8.194 -8.122 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.406 10.638 -8.351 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.389 9.292 -9.472 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.511 11.917 -9.905 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.499 10.569 -11.025 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.789 11.633 -9.583 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.778 10.290 -10.710 1.00 0.00 H new ATOM 125 N PRO A 9 -3.123 8.994 -5.911 1.00 0.00 N ATOM 126 CA PRO A 9 -2.922 9.300 -4.474 1.00 0.00 C ATOM 127 C PRO A 9 -2.375 10.719 -4.297 1.00 0.00 C ATOM 128 O PRO A 9 -1.675 11.236 -5.145 1.00 0.00 O ATOM 129 CB PRO A 9 -1.888 8.254 -4.048 1.00 0.00 C ATOM 130 CG PRO A 9 -1.533 7.382 -5.269 1.00 0.00 C ATOM 131 CD PRO A 9 -2.339 7.871 -6.479 1.00 0.00 C ATOM 0 HA PRO A 9 -3.839 9.262 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.994 8.743 -3.660 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.286 7.634 -3.245 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.465 7.443 -5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.759 6.336 -5.064 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.691 8.199 -7.292 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.983 7.089 -6.880 1.00 0.00 H new ATOM 139 N ILE A 10 -2.690 11.354 -3.202 1.00 0.00 N ATOM 140 CA ILE A 10 -2.188 12.739 -2.971 1.00 0.00 C ATOM 141 C ILE A 10 -1.162 12.747 -1.834 1.00 0.00 C ATOM 142 O ILE A 10 -1.359 12.135 -0.803 1.00 0.00 O ATOM 143 CB ILE A 10 -3.425 13.549 -2.583 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.491 13.405 -3.671 1.00 0.00 C ATOM 145 CG2 ILE A 10 -3.043 15.024 -2.436 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.785 14.076 -3.209 1.00 0.00 C ATOM 0 H ILE A 10 -3.273 10.974 -2.457 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.691 13.150 -3.850 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.819 13.179 -1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.143 13.861 -4.598 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.671 12.351 -3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.925 15.602 -2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.283 15.128 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.649 15.394 -3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.545 13.974 -3.984 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.135 13.600 -2.293 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.599 15.133 -3.020 1.00 0.00 H new ATOM 158 N CYS A 11 -0.068 13.435 -2.015 1.00 0.00 N ATOM 159 CA CYS A 11 0.969 13.481 -0.944 1.00 0.00 C ATOM 160 C CYS A 11 1.212 14.928 -0.504 1.00 0.00 C ATOM 161 O CYS A 11 1.061 15.854 -1.274 1.00 0.00 O ATOM 162 CB CYS A 11 2.227 12.897 -1.585 1.00 0.00 C ATOM 163 SG CYS A 11 1.990 11.125 -1.873 1.00 0.00 S ATOM 0 H CYS A 11 0.153 13.967 -2.857 1.00 0.00 H new ATOM 0 HA CYS A 11 0.669 12.925 -0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.438 13.404 -2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.088 13.059 -0.936 1.00 0.00 H new ATOM 168 N PHE A 12 1.587 15.128 0.730 1.00 0.00 N ATOM 169 CA PHE A 12 1.839 16.514 1.218 1.00 0.00 C ATOM 170 C PHE A 12 3.311 16.675 1.615 1.00 0.00 C ATOM 171 O PHE A 12 4.004 15.699 1.825 1.00 0.00 O ATOM 172 CB PHE A 12 0.933 16.674 2.439 1.00 0.00 C ATOM 173 CG PHE A 12 -0.487 16.331 2.060 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.035 16.832 0.872 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.258 15.514 2.896 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.352 16.514 0.521 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.575 15.197 2.545 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.123 15.697 1.357 1.00 0.00 C ATOM 0 H PHE A 12 1.730 14.392 1.421 1.00 0.00 H new ATOM 0 HA PHE A 12 1.632 17.265 0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.273 16.024 3.245 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.984 17.697 2.812 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.441 17.463 0.227 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.836 15.128 3.812 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.774 16.899 -0.396 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.169 14.567 3.190 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.139 15.453 1.086 1.00 0.00 H new ATOM 188 N PRO A 13 3.747 17.908 1.707 1.00 0.00 N ATOM 189 CA PRO A 13 5.151 18.196 2.083 1.00 0.00 C ATOM 190 C PRO A 13 5.456 17.652 3.482 1.00 0.00 C ATOM 191 O PRO A 13 6.595 17.586 3.899 1.00 0.00 O ATOM 192 CB PRO A 13 5.198 19.727 2.065 1.00 0.00 C ATOM 193 CG PRO A 13 3.806 20.261 1.675 1.00 0.00 C ATOM 194 CD PRO A 13 2.865 19.071 1.442 1.00 0.00 C ATOM 0 HA PRO A 13 5.885 17.736 1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.488 20.107 3.045 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.948 20.073 1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.414 20.903 2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.875 20.870 0.773 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.009 19.093 2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.471 19.058 0.426 1.00 0.00 H new ATOM 202 N ASP A 14 4.445 17.262 4.210 1.00 0.00 N ATOM 203 CA ASP A 14 4.678 16.722 5.581 1.00 0.00 C ATOM 204 C ASP A 14 5.229 15.296 5.501 1.00 0.00 C ATOM 205 O ASP A 14 5.594 14.705 6.499 1.00 0.00 O ATOM 206 CB ASP A 14 3.303 16.729 6.249 1.00 0.00 C ATOM 207 CG ASP A 14 2.338 15.861 5.438 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.790 15.226 4.500 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.164 15.846 5.769 1.00 0.00 O ATOM 0 H ASP A 14 3.469 17.294 3.916 1.00 0.00 H new ATOM 0 HA ASP A 14 5.405 17.312 6.139 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.380 16.351 7.268 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.924 17.749 6.315 1.00 0.00 H new