USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 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 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+ -134:sc= 0.592 (180deg=-0.199) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.139 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 -8.237 -2.182 0.268 1.00 0.00 N ATOM 2 CA GLY A 1 -7.657 -3.493 0.197 1.00 0.00 C ATOM 3 C GLY A 1 -6.140 -3.559 0.122 1.00 0.00 C ATOM 4 O GLY A 1 -5.522 -4.272 0.901 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.966 -2.164 1.010 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.497 -1.487 0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.980 -4.057 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.064 -4.000 -0.678 1.00 0.00 H new ATOM 8 N ARG A 2 -5.539 -2.837 -0.789 1.00 0.00 N ATOM 9 CA ARG A 2 -4.109 -3.001 -1.039 1.00 0.00 C ATOM 10 C ARG A 2 -3.255 -1.843 -0.550 1.00 0.00 C ATOM 11 O ARG A 2 -3.547 -0.686 -0.797 1.00 0.00 O ATOM 12 CB ARG A 2 -3.856 -3.206 -2.538 1.00 0.00 C ATOM 13 CG ARG A 2 -2.393 -3.424 -2.926 1.00 0.00 C ATOM 14 CD ARG A 2 -2.180 -3.378 -4.441 1.00 0.00 C ATOM 15 NE ARG A 2 -2.900 -4.433 -5.181 1.00 0.00 N ATOM 16 CZ ARG A 2 -2.866 -4.588 -6.526 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.144 -3.767 -7.278 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.554 -5.562 -7.101 1.00 0.00 N ATOM 0 H ARG A 2 -6.000 -2.136 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.811 -3.878 -0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.437 -4.065 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.233 -2.336 -3.076 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.776 -2.661 -2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.058 -4.388 -2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.500 -2.405 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.114 -3.465 -4.650 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.462 -5.091 -4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.610 -3.014 -6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.122 -3.889 -8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.112 -6.198 -6.531 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.527 -5.676 -8.114 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.212 -2.194 0.124 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.140 -1.305 0.495 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.161 -0.893 1.973 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.276 0.210 2.202 1.00 0.00 N HETATM 36 ND RVJ A 3 1.089 0.154 2.491 1.00 0.00 N HETATM 37 NE RVJ A 3 1.558 1.354 2.499 1.00 0.00 N HETATM 38 C RVJ A 3 0.139 -1.995 0.155 1.00 0.00 C HETATM 39 O RVJ A 3 0.460 -3.032 0.736 1.00 0.00 O ATOM 44 N THR A 4 0.872 -1.438 -0.766 1.00 0.00 N ATOM 45 CA THR A 4 2.032 -2.104 -1.256 1.00 0.00 C ATOM 46 C THR A 4 3.211 -1.886 -0.339 1.00 0.00 C ATOM 47 O THR A 4 3.361 -0.824 0.279 1.00 0.00 O ATOM 48 CB THR A 4 2.384 -1.689 -2.720 1.00 0.00 C ATOM 49 OG1 THR A 4 3.488 -2.466 -3.217 1.00 0.00 O ATOM 50 CG2 THR A 4 2.720 -0.208 -2.831 1.00 0.00 C ATOM 0 H THR A 4 0.684 -0.528 -1.188 1.00 0.00 H new ATOM 0 HA THR A 4 1.799 -3.169 -1.273 1.00 0.00 H new ATOM 0 HB THR A 4 1.497 -1.883 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.693 -2.193 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.958 0.034 -3.867 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.864 0.384 -2.507 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.578 0.019 -2.199 1.00 0.00 H new ATOM 58 N LYS A 5 4.009 -2.918 -0.214 1.00 0.00 N ATOM 59 CA LYS A 5 5.211 -2.866 0.568 1.00 0.00 C ATOM 60 C LYS A 5 6.379 -2.316 -0.230 1.00 0.00 C ATOM 61 O LYS A 5 7.497 -2.186 0.277 1.00 0.00 O ATOM 62 CB LYS A 5 5.519 -4.226 1.250 1.00 0.00 C ATOM 63 CG LYS A 5 5.363 -5.499 0.388 1.00 0.00 C ATOM 64 CD LYS A 5 6.345 -5.599 -0.774 1.00 0.00 C ATOM 65 CE LYS A 5 6.121 -6.890 -1.553 1.00 0.00 C ATOM 66 NZ LYS A 5 7.027 -7.012 -2.713 1.00 0.00 N ATOM 0 H LYS A 5 3.838 -3.821 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 5 5.043 -2.159 1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.543 -4.193 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.867 -4.324 2.118 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.486 -6.373 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.348 -5.533 -0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.222 -4.742 -1.436 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.367 -5.567 -0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.268 -7.742 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.087 -6.929 -1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.836 -7.905 -3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.870 -6.214 -3.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.014 -7.002 -2.385 1.00 0.00 H new ATOM 80 N SER A 6 6.116 -1.982 -1.460 1.00 0.00 N ATOM 81 CA SER A 6 7.110 -1.403 -2.290 1.00 0.00 C ATOM 82 C SER A 6 7.034 0.095 -2.114 1.00 0.00 C ATOM 83 O SER A 6 5.948 0.660 -2.042 1.00 0.00 O ATOM 84 CB SER A 6 6.869 -1.780 -3.746 1.00 0.00 C ATOM 85 OG SER A 6 7.946 -1.380 -4.580 1.00 0.00 O ATOM 0 H SER A 6 5.207 -2.106 -1.907 1.00 0.00 H new ATOM 0 HA SER A 6 8.099 -1.769 -2.014 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.730 -2.858 -3.824 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.947 -1.314 -4.094 1.00 0.00 H new ATOM 0 HG SER A 6 7.757 -1.640 -5.506 1.00 0.00 H new ATOM 91 N ILE A 7 8.165 0.722 -2.014 1.00 0.00 N ATOM 92 CA ILE A 7 8.208 2.159 -1.838 1.00 0.00 C ATOM 93 C ILE A 7 8.350 2.833 -3.200 1.00 0.00 C ATOM 94 O ILE A 7 9.001 2.274 -4.102 1.00 0.00 O ATOM 95 CB ILE A 7 9.346 2.635 -0.877 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.742 2.293 -1.436 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.154 2.024 0.513 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.893 2.838 -0.614 1.00 0.00 C ATOM 0 H ILE A 7 9.078 0.269 -2.050 1.00 0.00 H new ATOM 0 HA ILE A 7 7.270 2.451 -1.365 1.00 0.00 H new ATOM 0 HB ILE A 7 9.285 3.720 -0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.839 1.209 -1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.819 2.682 -2.451 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.953 2.363 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.191 2.336 0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.181 0.937 0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.838 2.552 -1.076 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.825 3.925 -0.569 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.845 2.429 0.395 1.00 0.00 H new ATOM 110 N PRO A 8 7.713 3.995 -3.426 1.00 0.00 N ATOM 111 CA PRO A 8 6.823 4.668 -2.442 1.00 0.00 C ATOM 112 C PRO A 8 5.541 3.851 -2.194 1.00 0.00 C ATOM 113 O PRO A 8 4.916 3.377 -3.145 1.00 0.00 O ATOM 114 CB PRO A 8 6.479 5.988 -3.146 1.00 0.00 C ATOM 115 CG PRO A 8 6.667 5.715 -4.594 1.00 0.00 C ATOM 116 CD PRO A 8 7.816 4.766 -4.676 1.00 0.00 C ATOM 0 HA PRO A 8 7.290 4.793 -1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.455 6.293 -2.932 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.129 6.795 -2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.768 5.281 -5.031 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.877 6.633 -5.142 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.743 4.122 -5.552 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.768 5.293 -4.746 1.00 0.00 H new ATOM 124 N PRO A 9 5.137 3.656 -0.933 1.00 0.00 N ATOM 125 CA PRO A 9 4.001 2.821 -0.628 1.00 0.00 C ATOM 126 C PRO A 9 2.668 3.536 -0.827 1.00 0.00 C ATOM 127 O PRO A 9 2.375 4.571 -0.195 1.00 0.00 O ATOM 128 CB PRO A 9 4.223 2.450 0.828 1.00 0.00 C ATOM 129 CG PRO A 9 4.881 3.644 1.412 1.00 0.00 C ATOM 130 CD PRO A 9 5.735 4.233 0.299 1.00 0.00 C ATOM 0 HA PRO A 9 3.937 1.958 -1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.281 2.229 1.330 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.851 1.564 0.922 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.143 4.366 1.762 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.493 3.372 2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.694 5.322 0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.783 3.954 0.406 1.00 0.00 H new ATOM 138 N ILE A 10 1.905 3.032 -1.735 1.00 0.00 N ATOM 139 CA ILE A 10 0.580 3.521 -1.963 1.00 0.00 C ATOM 140 C ILE A 10 -0.392 2.545 -1.318 1.00 0.00 C ATOM 141 O ILE A 10 -0.284 1.314 -1.511 1.00 0.00 O ATOM 142 CB ILE A 10 0.265 3.741 -3.491 1.00 0.00 C ATOM 143 CG1 ILE A 10 -1.185 4.222 -3.714 1.00 0.00 C ATOM 144 CG2 ILE A 10 0.558 2.498 -4.328 1.00 0.00 C ATOM 145 CD1 ILE A 10 -1.516 5.555 -3.066 1.00 0.00 C ATOM 0 H ILE A 10 2.180 2.264 -2.347 1.00 0.00 H new ATOM 0 HA ILE A 10 0.478 4.508 -1.511 1.00 0.00 H new ATOM 0 HB ILE A 10 0.937 4.529 -3.831 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.368 4.299 -4.786 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.868 3.466 -3.328 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.325 2.700 -5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.612 2.237 -4.235 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.054 1.668 -3.974 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.554 5.813 -3.275 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.370 5.482 -1.988 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.862 6.328 -3.469 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.602 2.224 2.235 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.560 1.525 2.056 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.916 2.108 1.699 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.203 2.233 0.191 1.00 0.00 C HETATM 161 C 2AG A 11 -3.616 2.701 -0.022 1.00 0.00 C HETATM 162 O 2AG A 11 -3.921 3.903 0.005 1.00 0.00 O HETATM 163 N 2AG A 11 -1.262 3.058 -0.489 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.690 1.486 2.149 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.998 3.097 2.151 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.090 1.243 -0.250 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.609 3.308 2.122 1.00 0.00 H new ATOM 169 N PHE A 12 -4.455 1.758 -0.258 1.00 0.00 N ATOM 170 CA PHE A 12 -5.846 1.960 -0.412 1.00 0.00 C ATOM 171 C PHE A 12 -6.502 1.253 0.747 1.00 0.00 C ATOM 172 O PHE A 12 -6.307 0.039 0.914 1.00 0.00 O ATOM 173 CB PHE A 12 -6.337 1.336 -1.729 1.00 0.00 C ATOM 174 CG PHE A 12 -5.637 1.836 -2.967 1.00 0.00 C ATOM 175 CD1 PHE A 12 -6.161 2.885 -3.700 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.456 1.247 -3.398 1.00 0.00 C ATOM 177 CE1 PHE A 12 -5.522 3.338 -4.836 1.00 0.00 C ATOM 178 CE2 PHE A 12 -3.813 1.697 -4.531 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.346 2.743 -5.252 1.00 0.00 C ATOM 0 H PHE A 12 -4.176 0.782 -0.353 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.086 3.023 -0.434 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.213 0.255 -1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.405 1.529 -1.830 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.080 3.354 -3.380 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.035 0.425 -2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.941 4.158 -5.400 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.894 1.231 -4.853 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.846 3.097 -6.141 1.00 0.00 H new ATOM 189 N PRO A 13 -7.294 1.963 1.566 1.00 0.00 N ATOM 190 CA PRO A 13 -7.955 1.373 2.751 1.00 0.00 C ATOM 191 C PRO A 13 -8.966 0.300 2.356 1.00 0.00 C ATOM 192 O PRO A 13 -9.441 -0.474 3.184 1.00 0.00 O ATOM 193 CB PRO A 13 -8.662 2.567 3.399 1.00 0.00 C ATOM 194 CG PRO A 13 -8.802 3.574 2.310 1.00 0.00 C ATOM 195 CD PRO A 13 -7.608 3.397 1.425 1.00 0.00 C ATOM 0 HA PRO A 13 -7.248 0.877 3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.635 2.280 3.798 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.081 2.965 4.231 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.726 3.420 1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.840 4.585 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.830 3.661 0.391 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.775 4.025 1.742 1.00 0.00 H new ATOM 203 N ASP A 14 -9.257 0.258 1.081 1.00 0.00 N ATOM 204 CA ASP A 14 -10.171 -0.690 0.512 1.00 0.00 C ATOM 205 C ASP A 14 -9.555 -2.088 0.463 1.00 0.00 C ATOM 206 O ASP A 14 -10.260 -3.082 0.641 1.00 0.00 O ATOM 207 CB ASP A 14 -10.597 -0.231 -0.884 1.00 0.00 C ATOM 208 CG ASP A 14 -11.601 -1.151 -1.534 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.275 -1.780 -2.550 1.00 0.00 O ATOM 210 OD2 ASP A 14 -12.748 -1.245 -1.051 1.00 0.00 O ATOM 0 H ASP A 14 -8.854 0.898 0.397 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.055 -0.744 1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.023 0.770 -0.816 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.715 -0.159 -1.520 1.00 0.00 H new TER 215 ASP A 14