USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 hydrogens (14 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 3 ABA HN2 : A 3 ABA N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 108:sc= 2.31 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.02 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.156 (180deg=-0.156) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= -0.0382 (180deg=-0.207) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.568 -1.063 2.278 1.00 0.00 N ATOM 2 CA GLY A 1 6.850 -0.397 3.349 1.00 0.00 C ATOM 3 C GLY A 1 5.581 0.282 2.870 1.00 0.00 C ATOM 4 O GLY A 1 4.673 0.548 3.659 1.00 0.00 O ATOM 0 H2 GLY A 1 8.426 -1.510 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.599 -1.125 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.502 0.345 3.811 1.00 0.00 H new ATOM 8 N ARG A 2 5.525 0.578 1.576 1.00 0.00 N ATOM 9 CA ARG A 2 4.371 1.246 0.976 1.00 0.00 C ATOM 10 C ARG A 2 3.087 0.443 1.172 1.00 0.00 C ATOM 11 O ARG A 2 3.108 -0.785 1.237 1.00 0.00 O ATOM 12 CB ARG A 2 4.620 1.475 -0.518 1.00 0.00 C ATOM 13 CG ARG A 2 4.552 2.937 -0.945 1.00 0.00 C ATOM 14 CD ARG A 2 5.433 3.825 -0.076 1.00 0.00 C ATOM 15 NE ARG A 2 6.744 3.230 0.166 1.00 0.00 N ATOM 16 CZ ARG A 2 7.713 3.794 0.879 1.00 0.00 C ATOM 17 NH1 ARG A 2 7.570 5.028 1.357 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.829 3.116 1.106 1.00 0.00 N ATOM 0 H ARG A 2 6.272 0.364 0.915 1.00 0.00 H new ATOM 0 HA ARG A 2 4.243 2.205 1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.602 1.078 -0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.886 0.907 -1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.862 3.026 -1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.520 3.284 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.559 4.794 -0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.936 4.006 0.877 1.00 0.00 H new ATOM 0 HE ARG A 2 6.930 2.314 -0.242 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.711 5.548 1.177 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.319 5.453 1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.937 2.172 0.735 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.580 3.538 1.652 1.00 0.00 H new HETATM 32 N ABA A 3 1.970 1.147 1.265 1.00 0.00 N HETATM 33 CA ABA A 3 0.675 0.510 1.446 1.00 0.00 C HETATM 34 C ABA A 3 -0.384 1.284 0.678 1.00 0.00 C HETATM 35 O ABA A 3 -0.454 2.510 0.775 1.00 0.00 O HETATM 36 CB ABA A 3 0.308 0.452 2.932 1.00 0.00 C HETATM 37 CG ABA A 3 -0.274 -0.878 3.359 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.451 -1.670 3.171 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.183 -1.077 2.791 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.510 -0.847 4.423 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.411 1.241 3.152 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.198 0.657 3.526 1.00 0.00 H new HETATM 0 HA ABA A 3 0.727 -0.510 1.064 1.00 0.00 H new HETATM 0 H ABA A 3 2.050 1.985 0.689 1.00 0.00 H new ATOM 45 N THR A 4 -1.194 0.573 -0.093 1.00 0.00 N ATOM 46 CA THR A 4 -2.238 1.208 -0.878 1.00 0.00 C ATOM 47 C THR A 4 -3.368 1.699 0.020 1.00 0.00 C ATOM 48 O THR A 4 -3.701 1.062 1.019 1.00 0.00 O ATOM 49 CB THR A 4 -2.811 0.256 -1.948 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.378 -0.906 -1.331 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.730 -0.166 -2.932 1.00 0.00 C ATOM 0 H THR A 4 -1.147 -0.441 -0.191 1.00 0.00 H new ATOM 0 HA THR A 4 -1.781 2.058 -1.384 1.00 0.00 H new ATOM 0 HB THR A 4 -3.590 0.791 -2.490 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.355 -0.863 -1.389 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.158 -0.837 -3.677 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.325 0.716 -3.428 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.931 -0.680 -2.397 1.00 0.00 H new ATOM 59 N LYS A 5 -3.959 2.829 -0.343 1.00 0.00 N ATOM 60 CA LYS A 5 -5.060 3.404 0.423 1.00 0.00 C ATOM 61 C LYS A 5 -6.377 2.740 0.039 1.00 0.00 C ATOM 62 O LYS A 5 -7.381 3.408 -0.200 1.00 0.00 O ATOM 63 CB LYS A 5 -5.139 4.915 0.190 1.00 0.00 C ATOM 64 CG LYS A 5 -3.898 5.666 0.647 1.00 0.00 C ATOM 65 CD LYS A 5 -4.043 7.167 0.441 1.00 0.00 C ATOM 66 CE LYS A 5 -5.205 7.733 1.244 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.053 7.479 2.704 1.00 0.00 N ATOM 0 H LYS A 5 -3.694 3.369 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.876 3.225 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.297 5.103 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.008 5.311 0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.715 5.459 1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.030 5.305 0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.120 7.666 0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.195 7.376 -0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.278 8.806 1.069 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.137 7.289 0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.748 8.047 3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.213 6.470 2.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.093 7.742 3.004 1.00 0.00 H new ATOM 81 N SER A 6 -6.353 1.422 -0.018 1.00 0.00 N ATOM 82 CA SER A 6 -7.523 0.638 -0.371 1.00 0.00 C ATOM 83 C SER A 6 -7.810 -0.389 0.714 1.00 0.00 C ATOM 84 O SER A 6 -7.061 -0.494 1.683 1.00 0.00 O ATOM 85 CB SER A 6 -7.284 -0.063 -1.711 1.00 0.00 C ATOM 86 OG SER A 6 -6.092 -0.839 -1.675 1.00 0.00 O ATOM 0 H SER A 6 -5.522 0.864 0.179 1.00 0.00 H new ATOM 0 HA SER A 6 -8.385 1.299 -0.461 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.133 -0.705 -1.946 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.215 0.679 -2.506 1.00 0.00 H new ATOM 0 HG SER A 6 -5.961 -1.278 -2.541 1.00 0.00 H new ATOM 92 N ILE A 7 -8.878 -1.152 0.542 1.00 0.00 N ATOM 93 CA ILE A 7 -9.245 -2.185 1.500 1.00 0.00 C ATOM 94 C ILE A 7 -9.566 -3.476 0.757 1.00 0.00 C ATOM 95 O ILE A 7 -10.505 -3.521 -0.038 1.00 0.00 O ATOM 96 CB ILE A 7 -10.466 -1.768 2.359 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.139 -0.540 3.215 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.927 -2.924 3.241 1.00 0.00 C ATOM 99 CD1 ILE A 7 -9.066 -0.784 4.260 1.00 0.00 C ATOM 0 H ILE A 7 -9.509 -1.075 -0.256 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.399 -2.334 2.171 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.279 -1.506 1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.817 0.271 2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.048 -0.205 3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.785 -2.609 3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.211 -3.769 2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.115 -3.221 3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.892 0.132 4.824 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.392 -1.572 4.939 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.142 -1.088 3.768 1.00 0.00 H new ATOM 111 N PRO A 8 -8.796 -4.548 1.003 1.00 0.00 N ATOM 112 CA PRO A 8 -7.667 -4.533 1.941 1.00 0.00 C ATOM 113 C PRO A 8 -6.453 -3.785 1.384 1.00 0.00 C ATOM 114 O PRO A 8 -6.222 -3.769 0.171 1.00 0.00 O ATOM 115 CB PRO A 8 -7.347 -6.016 2.127 1.00 0.00 C ATOM 116 CG PRO A 8 -7.784 -6.659 0.858 1.00 0.00 C ATOM 117 CD PRO A 8 -8.970 -5.869 0.373 1.00 0.00 C ATOM 0 HA PRO A 8 -7.912 -4.015 2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.283 -6.172 2.304 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.877 -6.431 2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.982 -6.649 0.120 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.052 -7.702 1.023 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.983 -5.795 -0.714 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.909 -6.334 0.672 1.00 0.00 H new ATOM 125 N PRO A 9 -5.669 -3.141 2.259 1.00 0.00 N ATOM 126 CA PRO A 9 -4.485 -2.385 1.853 1.00 0.00 C ATOM 127 C PRO A 9 -3.342 -3.301 1.431 1.00 0.00 C ATOM 128 O PRO A 9 -2.919 -4.176 2.189 1.00 0.00 O ATOM 129 CB PRO A 9 -4.092 -1.595 3.113 1.00 0.00 C ATOM 130 CG PRO A 9 -5.206 -1.796 4.089 1.00 0.00 C ATOM 131 CD PRO A 9 -5.871 -3.088 3.711 1.00 0.00 C ATOM 0 HA PRO A 9 -4.691 -1.750 0.991 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.147 -1.955 3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.959 -0.537 2.885 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.826 -1.839 5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.914 -0.968 4.047 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.415 -3.941 4.215 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.929 -3.091 3.973 1.00 0.00 H new ATOM 139 N ILE A 10 -2.834 -3.088 0.228 1.00 0.00 N ATOM 140 CA ILE A 10 -1.733 -3.882 -0.282 1.00 0.00 C ATOM 141 C ILE A 10 -0.426 -3.373 0.305 1.00 0.00 C ATOM 142 O ILE A 10 -0.079 -2.202 0.144 1.00 0.00 O ATOM 143 CB ILE A 10 -1.666 -3.831 -1.825 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.996 -4.294 -2.428 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.516 -4.692 -2.338 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.069 -4.144 -3.933 1.00 0.00 C ATOM 0 H ILE A 10 -3.169 -2.369 -0.414 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.896 -4.919 0.013 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.486 -2.801 -2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.158 -5.340 -2.168 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.808 -3.724 -1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.483 -4.645 -3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.425 -4.323 -1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.667 -5.725 -2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.039 -4.492 -4.287 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.940 -3.095 -4.201 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.280 -4.736 -4.396 1.00 0.00 H new HETATM 158 N ABA A 11 0.285 -4.246 0.999 1.00 0.00 N HETATM 159 CA ABA A 11 1.544 -3.870 1.619 1.00 0.00 C HETATM 160 C ABA A 11 2.722 -4.262 0.741 1.00 0.00 C HETATM 161 O ABA A 11 2.885 -5.428 0.382 1.00 0.00 O HETATM 162 CB ABA A 11 1.679 -4.522 2.998 1.00 0.00 C HETATM 163 CG ABA A 11 2.506 -3.710 3.971 1.00 0.00 C HETATM 0 HG3 ABA A 11 2.043 -2.734 4.116 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.512 -3.579 3.572 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.559 -4.232 4.927 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.131 -5.507 2.883 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.685 -4.675 3.418 1.00 0.00 H new HETATM 0 HA ABA A 11 1.548 -2.787 1.738 1.00 0.00 H new ATOM 171 N PHE A 12 3.544 -3.282 0.413 1.00 0.00 N ATOM 172 CA PHE A 12 4.723 -3.501 -0.402 1.00 0.00 C ATOM 173 C PHE A 12 5.911 -3.813 0.499 1.00 0.00 C ATOM 174 O PHE A 12 5.970 -3.331 1.629 1.00 0.00 O ATOM 175 CB PHE A 12 5.023 -2.270 -1.267 1.00 0.00 C ATOM 176 CG PHE A 12 4.003 -2.003 -2.343 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.679 -1.738 -2.023 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.374 -2.008 -3.679 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.749 -1.487 -3.012 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.447 -1.757 -4.671 1.00 0.00 C ATOM 181 CZ PHE A 12 2.132 -1.496 -4.338 1.00 0.00 C ATOM 0 H PHE A 12 3.413 -2.313 0.704 1.00 0.00 H new ATOM 0 HA PHE A 12 4.540 -4.345 -1.067 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.090 -1.395 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.000 -2.398 -1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.372 -1.728 -0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.400 -2.211 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.722 -1.284 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.750 -1.765 -5.708 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.406 -1.300 -5.113 1.00 0.00 H new ATOM 191 N PRO A 13 6.865 -4.628 0.022 1.00 0.00 N ATOM 192 CA PRO A 13 8.055 -5.007 0.800 1.00 0.00 C ATOM 193 C PRO A 13 8.858 -3.798 1.276 1.00 0.00 C ATOM 194 O PRO A 13 9.535 -3.855 2.302 1.00 0.00 O ATOM 195 CB PRO A 13 8.881 -5.838 -0.188 1.00 0.00 C ATOM 196 CG PRO A 13 7.897 -6.330 -1.192 1.00 0.00 C ATOM 197 CD PRO A 13 6.858 -5.254 -1.313 1.00 0.00 C ATOM 0 HA PRO A 13 7.785 -5.542 1.710 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.658 -5.235 -0.659 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.381 -6.666 0.314 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.379 -6.517 -2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.449 -7.271 -0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.109 -4.538 -2.095 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.879 -5.665 -1.560 1.00 0.00 H new ATOM 205 N ASP A 14 8.780 -2.711 0.517 1.00 0.00 N ATOM 206 CA ASP A 14 9.497 -1.481 0.843 1.00 0.00 C ATOM 207 C ASP A 14 8.822 -0.723 1.991 1.00 0.00 C ATOM 208 O ASP A 14 9.429 0.160 2.600 1.00 0.00 O ATOM 209 CB ASP A 14 9.602 -0.584 -0.395 1.00 0.00 C ATOM 210 CG ASP A 14 8.256 -0.059 -0.857 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.704 0.841 -0.188 1.00 0.00 O ATOM 212 OD2 ASP A 14 7.742 -0.554 -1.872 1.00 0.00 O ATOM 0 H ASP A 14 8.223 -2.656 -0.336 1.00 0.00 H new ATOM 0 HA ASP A 14 10.499 -1.757 1.170 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.258 0.258 -0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.066 -1.145 -1.206 1.00 0.00 H new TER 217 ASP A 14