USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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+ 180:sc= -0.137 (180deg=-0.137) USER MOD Single : A 4 THR OG1 : rot 155:sc= 1.16 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0371 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.762 0.266 3.332 1.00 0.00 N ATOM 2 CA GLY A 1 -7.863 -0.376 4.264 1.00 0.00 C ATOM 3 C GLY A 1 -6.821 -1.199 3.553 1.00 0.00 C ATOM 4 O GLY A 1 -6.237 -2.119 4.126 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.466 0.824 3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.373 0.380 4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.433 -1.014 4.939 1.00 0.00 H new ATOM 8 N ARG A 2 -6.596 -0.879 2.315 1.00 0.00 N ATOM 9 CA ARG A 2 -5.662 -1.599 1.489 1.00 0.00 C ATOM 10 C ARG A 2 -4.347 -0.843 1.468 1.00 0.00 C ATOM 11 O ARG A 2 -4.282 0.275 0.978 1.00 0.00 O ATOM 12 CB ARG A 2 -6.242 -1.711 0.095 1.00 0.00 C ATOM 13 CG ARG A 2 -5.453 -2.529 -0.899 1.00 0.00 C ATOM 14 CD ARG A 2 -6.189 -2.536 -2.220 1.00 0.00 C ATOM 15 NE ARG A 2 -5.508 -3.293 -3.258 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.028 -3.553 -4.466 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.227 -3.060 -4.800 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.342 -4.287 -5.329 1.00 0.00 N ATOM 0 H ARG A 2 -7.058 -0.103 1.840 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.483 -2.601 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.241 -2.141 0.174 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.359 -0.705 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.455 -2.109 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.326 -3.548 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.185 -2.954 -2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.322 -1.508 -2.558 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.574 -3.649 -3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.746 -2.486 -4.135 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.622 -3.258 -5.719 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.424 -4.651 -5.073 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.732 -4.489 -6.250 1.00 0.00 H new ATOM 32 N ALA A 3 -3.340 -1.429 2.043 1.00 0.00 N ATOM 33 CA ALA A 3 -2.020 -0.833 2.144 1.00 0.00 C ATOM 34 C ALA A 3 -0.947 -1.834 1.842 1.00 0.00 C ATOM 35 O ALA A 3 -1.032 -2.994 2.270 1.00 0.00 O ATOM 36 CB ALA A 3 -1.804 -0.257 3.550 1.00 0.00 C ATOM 0 H ALA A 3 -3.403 -2.354 2.467 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.960 -0.031 1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.810 0.187 3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.556 0.506 3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.892 -1.055 4.287 1.00 0.00 H new ATOM 41 N THR A 4 0.027 -1.425 1.078 1.00 0.00 N ATOM 42 CA THR A 4 1.175 -2.236 0.834 1.00 0.00 C ATOM 43 C THR A 4 2.191 -1.981 1.946 1.00 0.00 C ATOM 44 O THR A 4 2.308 -0.848 2.449 1.00 0.00 O ATOM 45 CB THR A 4 1.783 -1.938 -0.559 1.00 0.00 C ATOM 46 OG1 THR A 4 1.960 -0.522 -0.726 1.00 0.00 O ATOM 47 CG2 THR A 4 0.885 -2.470 -1.667 1.00 0.00 C ATOM 0 H THR A 4 0.042 -0.519 0.609 1.00 0.00 H new ATOM 0 HA THR A 4 0.888 -3.288 0.835 1.00 0.00 H new ATOM 0 HB THR A 4 2.750 -2.437 -0.621 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.673 -0.356 -1.377 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.333 -2.249 -2.636 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.772 -3.549 -1.557 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.093 -1.994 -1.602 1.00 0.00 H new ATOM 55 N LYS A 5 2.866 -3.015 2.378 1.00 0.00 N ATOM 56 CA LYS A 5 3.835 -2.884 3.448 1.00 0.00 C ATOM 57 C LYS A 5 5.185 -2.526 2.863 1.00 0.00 C ATOM 58 O LYS A 5 5.929 -1.699 3.411 1.00 0.00 O ATOM 59 CB LYS A 5 3.922 -4.186 4.253 1.00 0.00 C ATOM 60 CG LYS A 5 2.607 -4.613 4.913 1.00 0.00 C ATOM 61 CD LYS A 5 2.135 -3.628 5.981 1.00 0.00 C ATOM 62 CE LYS A 5 3.090 -3.575 7.170 1.00 0.00 C ATOM 63 NZ LYS A 5 2.643 -2.620 8.207 1.00 0.00 N ATOM 0 H LYS A 5 2.766 -3.960 2.008 1.00 0.00 H new ATOM 0 HA LYS A 5 3.519 -2.090 4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.259 -4.985 3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.681 -4.070 5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.836 -4.710 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.734 -5.597 5.364 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.045 -2.634 5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.142 -3.915 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.177 -4.569 7.608 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.084 -3.292 6.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.323 -2.619 8.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.585 -1.666 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.706 -2.903 8.559 1.00 0.00 H new ATOM 77 N SER A 6 5.474 -3.114 1.742 1.00 0.00 N ATOM 78 CA SER A 6 6.691 -2.873 1.043 1.00 0.00 C ATOM 79 C SER A 6 6.510 -1.710 0.069 1.00 0.00 C ATOM 80 O SER A 6 5.373 -1.340 -0.268 1.00 0.00 O ATOM 81 CB SER A 6 7.085 -4.150 0.314 1.00 0.00 C ATOM 82 OG SER A 6 5.970 -4.673 -0.401 1.00 0.00 O ATOM 0 H SER A 6 4.858 -3.785 1.283 1.00 0.00 H new ATOM 0 HA SER A 6 7.485 -2.599 1.738 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.905 -3.946 -0.375 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.446 -4.889 1.029 1.00 0.00 H new ATOM 0 HG SER A 6 6.236 -5.493 -0.867 1.00 0.00 H new ATOM 88 N ILE A 7 7.609 -1.134 -0.366 1.00 0.00 N ATOM 89 CA ILE A 7 7.572 -0.042 -1.314 1.00 0.00 C ATOM 90 C ILE A 7 7.146 -0.553 -2.698 1.00 0.00 C ATOM 91 O ILE A 7 7.430 -1.709 -3.048 1.00 0.00 O ATOM 92 CB ILE A 7 8.945 0.674 -1.420 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.044 -0.312 -1.870 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.304 1.331 -0.089 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.397 0.321 -2.088 1.00 0.00 C ATOM 0 H ILE A 7 8.548 -1.407 -0.075 1.00 0.00 H new ATOM 0 HA ILE A 7 6.841 0.681 -0.951 1.00 0.00 H new ATOM 0 HB ILE A 7 8.872 1.455 -2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.140 -1.097 -1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.727 -0.792 -2.796 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.269 1.829 -0.178 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.540 2.063 0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.359 0.570 0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.109 -0.442 -2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.321 1.086 -2.861 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.740 0.777 -1.159 1.00 0.00 H new ATOM 107 N PRO A 8 6.409 0.245 -3.479 1.00 0.00 N ATOM 108 CA PRO A 8 5.926 1.573 -3.073 1.00 0.00 C ATOM 109 C PRO A 8 4.717 1.456 -2.129 1.00 0.00 C ATOM 110 O PRO A 8 3.788 0.667 -2.403 1.00 0.00 O ATOM 111 CB PRO A 8 5.475 2.215 -4.408 1.00 0.00 C ATOM 112 CG PRO A 8 5.939 1.280 -5.477 1.00 0.00 C ATOM 113 CD PRO A 8 5.996 -0.072 -4.841 1.00 0.00 C ATOM 0 HA PRO A 8 6.685 2.146 -2.541 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.393 2.339 -4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.913 3.205 -4.535 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.254 1.285 -6.325 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.917 1.575 -5.857 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.029 -0.575 -4.867 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.710 -0.727 -5.341 1.00 0.00 H new ATOM 121 N PRO A 9 4.705 2.196 -1.001 1.00 0.00 N ATOM 122 CA PRO A 9 3.593 2.166 -0.069 1.00 0.00 C ATOM 123 C PRO A 9 2.405 2.941 -0.631 1.00 0.00 C ATOM 124 O PRO A 9 2.403 4.175 -0.664 1.00 0.00 O ATOM 125 CB PRO A 9 4.136 2.842 1.204 1.00 0.00 C ATOM 126 CG PRO A 9 5.592 3.077 0.943 1.00 0.00 C ATOM 127 CD PRO A 9 5.746 3.124 -0.548 1.00 0.00 C ATOM 0 HA PRO A 9 3.237 1.154 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.617 3.780 1.402 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.992 2.207 2.078 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.924 4.010 1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.198 2.279 1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.593 4.129 -0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.739 2.806 -0.864 1.00 0.00 H new ATOM 135 N ARG A 10 1.445 2.222 -1.118 1.00 0.00 N ATOM 136 CA ARG A 10 0.281 2.799 -1.716 1.00 0.00 C ATOM 137 C ARG A 10 -0.925 2.343 -0.940 1.00 0.00 C ATOM 138 O ARG A 10 -1.119 1.139 -0.729 1.00 0.00 O ATOM 139 CB ARG A 10 0.203 2.396 -3.192 1.00 0.00 C ATOM 140 CG ARG A 10 -0.976 2.979 -3.947 1.00 0.00 C ATOM 141 CD ARG A 10 -0.823 2.791 -5.450 1.00 0.00 C ATOM 142 NE ARG A 10 -0.662 1.381 -5.859 1.00 0.00 N ATOM 143 CZ ARG A 10 -0.190 0.991 -7.058 1.00 0.00 C ATOM 144 NH1 ARG A 10 0.122 1.898 -7.982 1.00 0.00 N ATOM 145 NH2 ARG A 10 -0.042 -0.299 -7.326 1.00 0.00 N ATOM 0 H ARG A 10 1.446 1.202 -1.112 1.00 0.00 H new ATOM 0 HA ARG A 10 0.324 3.888 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.123 2.705 -3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.156 1.309 -3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.897 2.502 -3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.066 4.041 -3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.697 3.207 -5.950 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.041 3.360 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.925 0.657 -5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.004 2.891 -7.782 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.479 1.599 -8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.286 -0.997 -6.623 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.316 -0.593 -8.235 1.00 0.00 H new ATOM 159 N ALA A 11 -1.702 3.286 -0.461 1.00 0.00 N ATOM 160 CA ALA A 11 -2.822 2.962 0.372 1.00 0.00 C ATOM 161 C ALA A 11 -4.101 3.451 -0.218 1.00 0.00 C ATOM 162 O ALA A 11 -4.157 4.521 -0.835 1.00 0.00 O ATOM 163 CB ALA A 11 -2.661 3.502 1.800 1.00 0.00 C ATOM 0 H ALA A 11 -1.574 4.282 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.856 1.874 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.535 3.231 2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.768 3.072 2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.566 4.587 1.770 1.00 0.00 H new ATOM 168 N PHE A 12 -5.117 2.681 -0.023 1.00 0.00 N ATOM 169 CA PHE A 12 -6.426 2.967 -0.535 1.00 0.00 C ATOM 170 C PHE A 12 -7.402 3.015 0.642 1.00 0.00 C ATOM 171 O PHE A 12 -7.171 2.329 1.655 1.00 0.00 O ATOM 172 CB PHE A 12 -6.842 1.892 -1.553 1.00 0.00 C ATOM 173 CG PHE A 12 -5.866 1.700 -2.688 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.855 0.759 -2.598 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.964 2.458 -3.836 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.963 0.579 -3.627 1.00 0.00 C ATOM 177 CE2 PHE A 12 -5.071 2.284 -4.873 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.070 1.342 -4.768 1.00 0.00 C ATOM 0 H PHE A 12 -5.065 1.812 0.509 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.431 3.928 -1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.966 0.943 -1.031 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.815 2.157 -1.967 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.766 0.157 -1.706 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.748 3.196 -3.924 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.180 -0.159 -3.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.156 2.885 -5.766 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.371 1.203 -5.579 1.00 0.00 H new ATOM 188 N PRO A 13 -8.507 3.793 0.533 1.00 0.00 N ATOM 189 CA PRO A 13 -9.474 4.025 1.641 1.00 0.00 C ATOM 190 C PRO A 13 -10.259 2.784 2.101 1.00 0.00 C ATOM 191 O PRO A 13 -11.085 2.871 3.004 1.00 0.00 O ATOM 192 CB PRO A 13 -10.446 5.064 1.066 1.00 0.00 C ATOM 193 CG PRO A 13 -9.753 5.632 -0.119 1.00 0.00 C ATOM 194 CD PRO A 13 -8.914 4.535 -0.673 1.00 0.00 C ATOM 0 HA PRO A 13 -8.935 4.336 2.536 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.393 4.604 0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.673 5.839 1.798 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.472 5.984 -0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.139 6.488 0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.475 3.906 -1.364 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.054 4.921 -1.220 1.00 0.00 H new ATOM 202 N ASP A 14 -10.014 1.650 1.495 1.00 0.00 N ATOM 203 CA ASP A 14 -10.699 0.424 1.896 1.00 0.00 C ATOM 204 C ASP A 14 -9.820 -0.369 2.862 1.00 0.00 C ATOM 205 O ASP A 14 -10.106 -1.523 3.193 1.00 0.00 O ATOM 206 CB ASP A 14 -11.064 -0.438 0.679 1.00 0.00 C ATOM 207 CG ASP A 14 -9.869 -1.077 0.020 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.129 -0.373 -0.690 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.668 -2.300 0.198 1.00 0.00 O ATOM 0 H ASP A 14 -9.352 1.539 0.727 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.627 0.701 2.396 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.759 -1.218 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.586 0.180 -0.052 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.218 2.071 3.256 1.00 0.00 N HETATM 216 C WMH A 101 -2.210 1.192 3.698 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.377 3.100 2.455 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.160 3.673 2.264 1.00 0.00 C HETATM 219 N1 WMH A 101 0.733 2.983 2.957 1.00 0.00 N HETATM 220 N2 WMH A 101 0.145 2.012 3.570 1.00 0.00 N