USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0677 (180deg=-0.0677) USER MOD Single : A 4 THR OG1 : rot 83:sc= 0.189 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.097 -1.927 0.889 1.00 0.00 N ATOM 2 CA GLY A 1 -7.616 -3.076 1.609 1.00 0.00 C ATOM 3 C GLY A 1 -6.155 -3.380 1.357 1.00 0.00 C ATOM 4 O GLY A 1 -5.390 -3.607 2.296 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.103 -1.776 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.766 -2.915 2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.213 -3.945 1.331 1.00 0.00 H new ATOM 8 N ARG A 2 -5.752 -3.361 0.110 1.00 0.00 N ATOM 9 CA ARG A 2 -4.402 -3.751 -0.234 1.00 0.00 C ATOM 10 C ARG A 2 -3.418 -2.592 -0.109 1.00 0.00 C ATOM 11 O ARG A 2 -3.710 -1.450 -0.476 1.00 0.00 O ATOM 12 CB ARG A 2 -4.359 -4.358 -1.647 1.00 0.00 C ATOM 13 CG ARG A 2 -3.000 -4.923 -2.086 1.00 0.00 C ATOM 14 CD ARG A 2 -2.513 -6.032 -1.159 1.00 0.00 C ATOM 15 NE ARG A 2 -3.457 -7.156 -1.074 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.502 -8.049 -0.069 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.739 -7.888 1.010 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.335 -9.075 -0.128 1.00 0.00 N ATOM 0 H ARG A 2 -6.333 -3.082 -0.680 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.091 -4.511 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.099 -5.156 -1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.662 -3.592 -2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.080 -5.309 -3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.264 -4.120 -2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.549 -6.398 -1.513 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.352 -5.622 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.128 -7.267 -1.834 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.115 -7.084 1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.778 -8.569 1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.945 -9.191 -0.937 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.367 -9.751 0.636 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.282 -2.902 0.437 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.190 -1.987 0.551 1.00 0.00 C HETATM 34 CB RVJ A 3 -0.792 -1.750 2.013 1.00 0.00 C HETATM 35 NG RVJ A 3 0.088 -0.629 2.137 1.00 0.00 N HETATM 36 ND RVJ A 3 1.464 -0.640 2.374 1.00 0.00 N HETATM 37 NE RVJ A 3 1.901 0.568 2.327 1.00 0.00 N HETATM 38 C RVJ A 3 -0.010 -2.484 -0.245 1.00 0.00 C HETATM 39 O RVJ A 3 0.484 -3.586 -0.013 1.00 0.00 O ATOM 44 N THR A 4 0.423 -1.698 -1.188 1.00 0.00 N ATOM 45 CA THR A 4 1.578 -2.028 -1.968 1.00 0.00 C ATOM 46 C THR A 4 2.793 -1.569 -1.169 1.00 0.00 C ATOM 47 O THR A 4 2.964 -0.371 -0.920 1.00 0.00 O ATOM 48 CB THR A 4 1.543 -1.269 -3.285 1.00 0.00 C ATOM 49 OG1 THR A 4 0.200 -1.291 -3.816 1.00 0.00 O ATOM 50 CG2 THR A 4 2.489 -1.885 -4.301 1.00 0.00 C ATOM 0 H THR A 4 -0.015 -0.811 -1.437 1.00 0.00 H new ATOM 0 HA THR A 4 1.612 -3.097 -2.178 1.00 0.00 H new ATOM 0 HB THR A 4 1.860 -0.243 -3.095 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.332 -0.586 -3.390 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.441 -1.320 -5.232 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.507 -1.859 -3.913 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.199 -2.919 -4.489 1.00 0.00 H new ATOM 58 N LYS A 5 3.612 -2.502 -0.769 1.00 0.00 N ATOM 59 CA LYS A 5 4.748 -2.224 0.105 1.00 0.00 C ATOM 60 C LYS A 5 5.974 -1.754 -0.686 1.00 0.00 C ATOM 61 O LYS A 5 7.076 -1.603 -0.132 1.00 0.00 O ATOM 62 CB LYS A 5 5.073 -3.474 0.905 1.00 0.00 C ATOM 63 CG LYS A 5 5.534 -4.621 0.037 1.00 0.00 C ATOM 64 CD LYS A 5 5.595 -5.899 0.796 1.00 0.00 C ATOM 65 CE LYS A 5 6.153 -7.008 -0.073 1.00 0.00 C ATOM 66 NZ LYS A 5 6.215 -8.294 0.636 1.00 0.00 N ATOM 0 H LYS A 5 3.521 -3.483 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 5 4.477 -1.412 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.849 -3.242 1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.190 -3.781 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.855 -4.733 -0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.518 -4.394 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.219 -5.774 1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.598 -6.169 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.533 -7.116 -0.963 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.152 -6.734 -0.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.603 -9.022 0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.827 -8.201 1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.259 -8.571 0.937 1.00 0.00 H new ATOM 80 N SER A 6 5.782 -1.558 -1.956 1.00 0.00 N ATOM 81 CA SER A 6 6.812 -1.054 -2.818 1.00 0.00 C ATOM 82 C SER A 6 6.926 0.449 -2.572 1.00 0.00 C ATOM 83 O SER A 6 6.004 1.197 -2.890 1.00 0.00 O ATOM 84 CB SER A 6 6.427 -1.324 -4.269 1.00 0.00 C ATOM 85 OG SER A 6 6.051 -2.690 -4.455 1.00 0.00 O ATOM 0 H SER A 6 4.898 -1.745 -2.429 1.00 0.00 H new ATOM 0 HA SER A 6 7.767 -1.540 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.601 -0.674 -4.556 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.265 -1.082 -4.922 1.00 0.00 H new ATOM 0 HG SER A 6 5.807 -2.837 -5.393 1.00 0.00 H new ATOM 91 N ILE A 7 8.024 0.868 -1.978 1.00 0.00 N ATOM 92 CA ILE A 7 8.208 2.259 -1.587 1.00 0.00 C ATOM 93 C ILE A 7 8.490 3.171 -2.800 1.00 0.00 C ATOM 94 O ILE A 7 9.234 2.786 -3.708 1.00 0.00 O ATOM 95 CB ILE A 7 9.321 2.421 -0.511 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.673 1.911 -1.038 1.00 0.00 C ATOM 97 CG2 ILE A 7 8.928 1.678 0.768 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.823 2.099 -0.081 1.00 0.00 C ATOM 0 H ILE A 7 8.812 0.262 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 7 7.265 2.577 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 7 9.428 3.481 -0.283 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.581 0.851 -1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.904 2.426 -1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.713 1.798 1.514 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.995 2.088 1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.796 0.619 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.738 1.713 -0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.946 3.160 0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.618 1.560 0.844 1.00 0.00 H new ATOM 110 N PRO A 8 7.898 4.396 -2.852 1.00 0.00 N ATOM 111 CA PRO A 8 6.981 4.933 -1.811 1.00 0.00 C ATOM 112 C PRO A 8 5.689 4.125 -1.740 1.00 0.00 C ATOM 113 O PRO A 8 5.017 3.930 -2.760 1.00 0.00 O ATOM 114 CB PRO A 8 6.687 6.367 -2.286 1.00 0.00 C ATOM 115 CG PRO A 8 7.747 6.662 -3.288 1.00 0.00 C ATOM 116 CD PRO A 8 8.062 5.356 -3.947 1.00 0.00 C ATOM 0 HA PRO A 8 7.418 4.890 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.693 6.441 -2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.720 7.073 -1.456 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.402 7.395 -4.018 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.632 7.081 -2.809 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.384 5.146 -4.775 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.074 5.340 -4.352 1.00 0.00 H new ATOM 124 N PRO A 9 5.310 3.672 -0.539 1.00 0.00 N ATOM 125 CA PRO A 9 4.218 2.734 -0.373 1.00 0.00 C ATOM 126 C PRO A 9 2.865 3.354 -0.676 1.00 0.00 C ATOM 127 O PRO A 9 2.516 4.446 -0.177 1.00 0.00 O ATOM 128 CB PRO A 9 4.328 2.329 1.094 1.00 0.00 C ATOM 129 CG PRO A 9 4.872 3.531 1.753 1.00 0.00 C ATOM 130 CD PRO A 9 5.858 4.103 0.769 1.00 0.00 C ATOM 0 HA PRO A 9 4.287 1.893 -1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.358 2.052 1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.986 1.470 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.083 4.247 1.982 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.357 3.279 2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.919 5.189 0.843 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.863 3.715 0.933 1.00 0.00 H new ATOM 138 N ILE A 10 2.137 2.703 -1.520 1.00 0.00 N ATOM 139 CA ILE A 10 0.856 3.117 -1.875 1.00 0.00 C ATOM 140 C ILE A 10 -0.154 2.102 -1.385 1.00 0.00 C ATOM 141 O ILE A 10 -0.241 0.974 -1.900 1.00 0.00 O ATOM 142 CB ILE A 10 0.754 3.327 -3.397 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.408 2.161 -4.176 1.00 0.00 C ATOM 144 CG2 ILE A 10 1.346 4.671 -3.799 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.355 2.295 -5.680 1.00 0.00 C ATOM 0 H ILE A 10 2.441 1.847 -1.985 1.00 0.00 H new ATOM 0 HA ILE A 10 0.641 4.076 -1.403 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.303 3.336 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.451 2.077 -3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.916 1.231 -3.891 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.263 4.797 -4.878 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.804 5.472 -3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.396 4.707 -3.510 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.837 1.432 -6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.316 2.345 -6.004 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.874 3.205 -5.983 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.911 1.396 2.077 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.230 0.678 1.963 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.607 1.240 1.652 1.00 0.00 C HETATM 160 CA 2AG A 11 -1.851 1.584 0.174 1.00 0.00 C HETATM 161 C 2AG A 11 -3.198 2.171 -0.020 1.00 0.00 C HETATM 162 O 2AG A 11 -3.385 3.396 0.066 1.00 0.00 O HETATM 163 N 2AG A 11 -0.877 2.462 -0.367 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.358 0.517 1.970 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.759 2.140 2.248 1.00 0.00 H new HETATM 0 HA 2AG A 11 -1.775 0.638 -0.363 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.890 2.477 1.942 1.00 0.00 H new ATOM 169 N PHE A 12 -4.122 1.338 -0.296 1.00 0.00 N ATOM 170 CA PHE A 12 -5.433 1.760 -0.596 1.00 0.00 C ATOM 171 C PHE A 12 -6.337 1.432 0.571 1.00 0.00 C ATOM 172 O PHE A 12 -6.183 0.368 1.199 1.00 0.00 O ATOM 173 CB PHE A 12 -5.903 1.052 -1.873 1.00 0.00 C ATOM 174 CG PHE A 12 -4.915 1.182 -3.007 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.852 2.335 -3.766 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.032 0.149 -3.294 1.00 0.00 C ATOM 177 CE1 PHE A 12 -3.930 2.458 -4.785 1.00 0.00 C ATOM 178 CE2 PHE A 12 -3.112 0.266 -4.313 1.00 0.00 C ATOM 179 CZ PHE A 12 -3.060 1.424 -5.058 1.00 0.00 C ATOM 0 H PHE A 12 -3.989 0.327 -0.321 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.461 2.837 -0.763 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.067 -0.004 -1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.862 1.468 -2.182 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.532 3.148 -3.559 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.067 -0.759 -2.710 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.890 3.365 -5.369 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.434 -0.547 -4.527 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.338 1.522 -5.855 1.00 0.00 H new ATOM 189 N PRO A 13 -7.287 2.333 0.909 1.00 0.00 N ATOM 190 CA PRO A 13 -8.271 2.093 1.983 1.00 0.00 C ATOM 191 C PRO A 13 -9.155 0.899 1.643 1.00 0.00 C ATOM 192 O PRO A 13 -9.822 0.320 2.502 1.00 0.00 O ATOM 193 CB PRO A 13 -9.098 3.383 2.013 1.00 0.00 C ATOM 194 CG PRO A 13 -8.250 4.401 1.337 1.00 0.00 C ATOM 195 CD PRO A 13 -7.471 3.661 0.298 1.00 0.00 C ATOM 0 HA PRO A 13 -7.805 1.866 2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.048 3.254 1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.330 3.679 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.862 5.181 0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.585 4.890 2.049 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.013 3.600 -0.646 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.517 4.145 0.087 1.00 0.00 H new ATOM 203 N ASP A 14 -9.115 0.549 0.367 1.00 0.00 N ATOM 204 CA ASP A 14 -9.796 -0.596 -0.211 1.00 0.00 C ATOM 205 C ASP A 14 -9.365 -1.870 0.484 1.00 0.00 C ATOM 206 O ASP A 14 -10.159 -2.791 0.645 1.00 0.00 O ATOM 207 CB ASP A 14 -9.457 -0.716 -1.699 1.00 0.00 C ATOM 208 CG ASP A 14 -9.867 0.482 -2.506 1.00 0.00 C ATOM 209 OD1 ASP A 14 -9.185 1.526 -2.430 1.00 0.00 O ATOM 210 OD2 ASP A 14 -10.865 0.406 -3.244 1.00 0.00 O ATOM 0 H ASP A 14 -8.583 1.079 -0.323 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.869 -0.451 -0.085 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.383 -0.867 -1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.946 -1.602 -2.104 1.00 0.00 H new TER 215 ASP A 14