USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 Set 1.1: A 4 THR OG1 : rot 113:sc= 1.72 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.74 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.11 (180deg=-0.11) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc=-0.00273 (180deg=-0.194) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.397 1.019 8.079 1.00 0.00 N ATOM 2 CA GLY A 1 11.112 2.223 8.483 1.00 0.00 C ATOM 3 C GLY A 1 12.063 2.767 7.423 1.00 0.00 C ATOM 4 O GLY A 1 12.140 3.981 7.227 1.00 0.00 O ATOM 0 H2 GLY A 1 9.772 0.711 8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.386 2.996 8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.679 2.009 9.389 1.00 0.00 H new ATOM 8 N ARG A 2 12.805 1.876 6.756 1.00 0.00 N ATOM 9 CA ARG A 2 13.773 2.283 5.729 1.00 0.00 C ATOM 10 C ARG A 2 13.144 3.182 4.664 1.00 0.00 C ATOM 11 O ARG A 2 12.004 2.976 4.260 1.00 0.00 O ATOM 12 CB ARG A 2 14.404 1.054 5.064 1.00 0.00 C ATOM 13 CG ARG A 2 15.311 1.397 3.890 1.00 0.00 C ATOM 14 CD ARG A 2 16.239 0.247 3.533 1.00 0.00 C ATOM 15 NE ARG A 2 17.273 0.041 4.550 1.00 0.00 N ATOM 16 CZ ARG A 2 18.283 -0.825 4.429 1.00 0.00 C ATOM 17 NH1 ARG A 2 18.396 -1.585 3.342 1.00 0.00 N ATOM 18 NH2 ARG A 2 19.186 -0.929 5.399 1.00 0.00 N ATOM 0 H ARG A 2 12.754 0.869 6.908 1.00 0.00 H new ATOM 0 HA ARG A 2 14.547 2.860 6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.979 0.503 5.808 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.611 0.390 4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.701 1.653 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.904 2.278 4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.656 -0.667 3.418 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.711 0.447 2.571 1.00 0.00 H new ATOM 0 HE ARG A 2 17.218 0.594 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.708 -1.509 2.593 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.171 -2.243 3.258 1.00 0.00 H new ATOM 0 HH21 ARG A 2 19.107 -0.348 6.234 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.958 -1.590 5.309 1.00 0.00 H new ATOM 32 N CYS A 3 13.909 4.178 4.211 1.00 0.00 N ATOM 33 CA CYS A 3 13.446 5.114 3.184 1.00 0.00 C ATOM 34 C CYS A 3 14.426 5.150 2.009 1.00 0.00 C ATOM 35 O CYS A 3 15.643 5.127 2.209 1.00 0.00 O ATOM 36 CB CYS A 3 13.294 6.520 3.770 1.00 0.00 C ATOM 37 SG CYS A 3 12.161 6.626 5.194 1.00 0.00 S ATOM 0 H CYS A 3 14.857 4.357 4.542 1.00 0.00 H new ATOM 0 HA CYS A 3 12.475 4.771 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.276 6.881 4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.938 7.190 2.987 1.00 0.00 H new ATOM 42 N THR A 4 13.893 5.209 0.785 1.00 0.00 N ATOM 43 CA THR A 4 14.731 5.248 -0.417 1.00 0.00 C ATOM 44 C THR A 4 15.463 6.586 -0.541 1.00 0.00 C ATOM 45 O THR A 4 15.036 7.592 0.030 1.00 0.00 O ATOM 46 CB THR A 4 13.913 4.999 -1.702 1.00 0.00 C ATOM 47 OG1 THR A 4 12.914 6.012 -1.857 1.00 0.00 O ATOM 48 CG2 THR A 4 13.251 3.628 -1.671 1.00 0.00 C ATOM 0 H THR A 4 12.890 5.231 0.601 1.00 0.00 H new ATOM 0 HA THR A 4 15.460 4.445 -0.308 1.00 0.00 H new ATOM 0 HB THR A 4 14.598 5.034 -2.549 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.124 6.562 -2.640 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.681 3.478 -2.588 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.016 2.856 -1.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.581 3.567 -0.813 1.00 0.00 H new ATOM 56 N LYS A 5 16.565 6.589 -1.296 1.00 0.00 N ATOM 57 CA LYS A 5 17.360 7.803 -1.502 1.00 0.00 C ATOM 58 C LYS A 5 16.813 8.645 -2.663 1.00 0.00 C ATOM 59 O LYS A 5 17.577 9.255 -3.415 1.00 0.00 O ATOM 60 CB LYS A 5 18.831 7.448 -1.756 1.00 0.00 C ATOM 61 CG LYS A 5 19.578 6.960 -0.521 1.00 0.00 C ATOM 62 CD LYS A 5 19.041 5.628 -0.012 1.00 0.00 C ATOM 63 CE LYS A 5 19.821 5.138 1.201 1.00 0.00 C ATOM 64 NZ LYS A 5 19.753 6.102 2.336 1.00 0.00 N ATOM 0 H LYS A 5 16.927 5.764 -1.775 1.00 0.00 H new ATOM 0 HA LYS A 5 17.290 8.398 -0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.879 6.677 -2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.342 8.326 -2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 5 20.637 6.857 -0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.498 7.707 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.988 5.735 0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 5 19.097 4.884 -0.807 1.00 0.00 H new ATOM 0 HE2 LYS A 5 19.426 4.174 1.520 1.00 0.00 H new ATOM 0 HE3 LYS A 5 20.863 4.979 0.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.117 5.649 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.328 6.940 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 18.765 6.391 2.488 1.00 0.00 H new ATOM 78 N SER A 6 15.486 8.682 -2.793 1.00 0.00 N ATOM 79 CA SER A 6 14.826 9.453 -3.844 1.00 0.00 C ATOM 80 C SER A 6 13.977 10.567 -3.233 1.00 0.00 C ATOM 81 O SER A 6 13.819 10.634 -2.014 1.00 0.00 O ATOM 82 CB SER A 6 13.949 8.536 -4.703 1.00 0.00 C ATOM 83 OG SER A 6 12.924 7.934 -3.929 1.00 0.00 O ATOM 0 H SER A 6 14.844 8.182 -2.178 1.00 0.00 H new ATOM 0 HA SER A 6 15.592 9.903 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.505 9.110 -5.516 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.566 7.762 -5.160 1.00 0.00 H new ATOM 0 HG SER A 6 12.379 7.355 -4.502 1.00 0.00 H new ATOM 89 N ILE A 7 13.432 11.440 -4.081 1.00 0.00 N ATOM 90 CA ILE A 7 12.598 12.543 -3.608 1.00 0.00 C ATOM 91 C ILE A 7 11.313 12.645 -4.433 1.00 0.00 C ATOM 92 O ILE A 7 11.362 12.864 -5.645 1.00 0.00 O ATOM 93 CB ILE A 7 13.344 13.899 -3.667 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.596 13.879 -2.781 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.420 15.033 -3.243 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.741 13.065 -3.348 1.00 0.00 C ATOM 0 H ILE A 7 13.553 11.405 -5.093 1.00 0.00 H new ATOM 0 HA ILE A 7 12.352 12.327 -2.568 1.00 0.00 H new ATOM 0 HB ILE A 7 13.658 14.065 -4.698 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.934 14.903 -2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.329 13.479 -1.803 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.960 15.979 -3.290 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.561 15.072 -3.912 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.077 14.861 -2.223 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.588 13.101 -2.663 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.423 12.030 -3.477 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.037 13.477 -4.313 1.00 0.00 H new ATOM 108 N PRO A 8 10.138 12.496 -3.784 1.00 0.00 N ATOM 109 CA PRO A 8 10.040 12.233 -2.340 1.00 0.00 C ATOM 110 C PRO A 8 10.513 10.825 -1.969 1.00 0.00 C ATOM 111 O PRO A 8 10.252 9.865 -2.698 1.00 0.00 O ATOM 112 CB PRO A 8 8.545 12.387 -2.051 1.00 0.00 C ATOM 113 CG PRO A 8 7.876 12.077 -3.345 1.00 0.00 C ATOM 114 CD PRO A 8 8.808 12.564 -4.421 1.00 0.00 C ATOM 0 HA PRO A 8 10.672 12.906 -1.761 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.221 11.705 -1.265 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.309 13.397 -1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.692 11.007 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.908 12.574 -3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.757 11.936 -5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.564 13.579 -4.733 1.00 0.00 H new ATOM 122 N PRO A 9 11.222 10.683 -0.830 1.00 0.00 N ATOM 123 CA PRO A 9 11.734 9.383 -0.368 1.00 0.00 C ATOM 124 C PRO A 9 10.619 8.370 -0.115 1.00 0.00 C ATOM 125 O PRO A 9 9.634 8.672 0.563 1.00 0.00 O ATOM 126 CB PRO A 9 12.457 9.717 0.943 1.00 0.00 C ATOM 127 CG PRO A 9 12.717 11.183 0.883 1.00 0.00 C ATOM 128 CD PRO A 9 11.584 11.772 0.093 1.00 0.00 C ATOM 0 HA PRO A 9 12.377 8.919 -1.116 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.844 9.461 1.807 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.387 9.156 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.760 11.613 1.884 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.675 11.390 0.406 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.748 12.052 0.734 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.890 12.670 -0.443 1.00 0.00 H new ATOM 136 N ILE A 10 10.787 7.165 -0.661 1.00 0.00 N ATOM 137 CA ILE A 10 9.806 6.097 -0.494 1.00 0.00 C ATOM 138 C ILE A 10 10.138 5.266 0.741 1.00 0.00 C ATOM 139 O ILE A 10 10.993 4.379 0.694 1.00 0.00 O ATOM 140 CB ILE A 10 9.761 5.176 -1.732 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.484 5.995 -2.996 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.706 4.091 -1.555 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.540 5.181 -4.272 1.00 0.00 C ATOM 0 H ILE A 10 11.597 6.906 -1.224 1.00 0.00 H new ATOM 0 HA ILE A 10 8.828 6.563 -0.373 1.00 0.00 H new ATOM 0 HB ILE A 10 10.732 4.693 -1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.500 6.455 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.210 6.805 -3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.689 3.452 -2.438 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.945 3.491 -0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.728 4.553 -1.423 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.334 5.827 -5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.532 4.742 -4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.795 4.387 -4.230 1.00 0.00 H new ATOM 155 N CYS A 11 9.468 5.569 1.847 1.00 0.00 N ATOM 156 CA CYS A 11 9.705 4.857 3.098 1.00 0.00 C ATOM 157 C CYS A 11 8.888 3.571 3.185 1.00 0.00 C ATOM 158 O CYS A 11 7.699 3.545 2.865 1.00 0.00 O ATOM 159 CB CYS A 11 9.400 5.748 4.301 1.00 0.00 C ATOM 160 SG CYS A 11 10.411 7.261 4.385 1.00 0.00 S ATOM 0 H CYS A 11 8.759 6.300 1.904 1.00 0.00 H new ATOM 0 HA CYS A 11 10.761 4.588 3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.347 6.029 4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.552 5.172 5.214 1.00 0.00 H new ATOM 165 N PHE A 12 9.548 2.514 3.644 1.00 0.00 N ATOM 166 CA PHE A 12 8.925 1.207 3.815 1.00 0.00 C ATOM 167 C PHE A 12 8.188 1.145 5.147 1.00 0.00 C ATOM 168 O PHE A 12 8.512 1.888 6.077 1.00 0.00 O ATOM 169 CB PHE A 12 9.980 0.094 3.767 1.00 0.00 C ATOM 170 CG PHE A 12 10.658 -0.068 2.433 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.342 0.986 1.844 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.612 -1.283 1.770 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.965 0.829 0.622 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.233 -1.445 0.547 1.00 0.00 C ATOM 175 CZ PHE A 12 11.910 -0.388 -0.028 1.00 0.00 C ATOM 0 H PHE A 12 10.533 2.539 3.909 1.00 0.00 H new ATOM 0 HA PHE A 12 8.216 1.061 3.000 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.738 0.297 4.523 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.506 -0.850 4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.388 1.940 2.347 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.084 -2.114 2.215 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.495 1.657 0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.189 -2.398 0.041 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.396 -0.513 -0.985 1.00 0.00 H new ATOM 185 N PRO A 13 7.194 0.249 5.265 1.00 0.00 N ATOM 186 CA PRO A 13 6.423 0.085 6.504 1.00 0.00 C ATOM 187 C PRO A 13 7.316 -0.259 7.696 1.00 0.00 C ATOM 188 O PRO A 13 6.959 0.006 8.844 1.00 0.00 O ATOM 189 CB PRO A 13 5.463 -1.069 6.187 1.00 0.00 C ATOM 190 CG PRO A 13 5.397 -1.114 4.699 1.00 0.00 C ATOM 191 CD PRO A 13 6.750 -0.684 4.215 1.00 0.00 C ATOM 0 HA PRO A 13 5.910 1.003 6.791 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.829 -2.011 6.595 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.479 -0.895 6.621 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.158 -2.118 4.349 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.618 -0.451 4.322 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.430 -1.530 4.112 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.695 -0.199 3.240 1.00 0.00 H new ATOM 199 N ASP A 14 8.484 -0.839 7.411 1.00 0.00 N ATOM 200 CA ASP A 14 9.437 -1.208 8.451 1.00 0.00 C ATOM 201 C ASP A 14 10.212 0.016 8.950 1.00 0.00 C ATOM 202 O ASP A 14 10.625 0.056 10.111 1.00 0.00 O ATOM 203 CB ASP A 14 10.404 -2.286 7.939 1.00 0.00 C ATOM 204 CG ASP A 14 11.116 -1.895 6.652 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.943 -0.960 6.684 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.842 -2.526 5.609 1.00 0.00 O ATOM 0 H ASP A 14 8.790 -1.062 6.464 1.00 0.00 H new ATOM 0 HA ASP A 14 8.875 -1.616 9.291 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.147 -2.492 8.709 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.851 -3.211 7.774 1.00 0.00 H new