USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 Single : A 7 SER OG : rot -54:sc= 0.0173 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 25.033 18.354 21.607 1.00 0.00 N ATOM 92 CA SER A 7 25.273 17.337 22.653 1.00 0.00 C ATOM 93 C SER A 7 26.100 17.859 23.854 1.00 0.00 C ATOM 94 O SER A 7 26.894 17.127 24.456 1.00 0.00 O ATOM 95 CB SER A 7 25.932 16.103 22.007 1.00 0.00 C ATOM 96 OG SER A 7 25.720 14.940 22.788 1.00 0.00 O ATOM 0 HA SER A 7 24.306 17.066 23.078 1.00 0.00 H new ATOM 0 HB2 SER A 7 25.525 15.952 21.007 1.00 0.00 H new ATOM 0 HB3 SER A 7 27.002 16.277 21.893 1.00 0.00 H new ATOM 0 HG SER A 7 26.023 15.103 23.706 1.00 0.00 H new ATOM 102 N ILE A 8 25.994 19.156 24.165 1.00 0.00 N ATOM 103 CA ILE A 8 26.762 19.820 25.232 1.00 0.00 C ATOM 104 C ILE A 8 26.141 19.493 26.613 1.00 0.00 C ATOM 105 O ILE A 8 24.918 19.639 26.769 1.00 0.00 O ATOM 106 CB ILE A 8 26.848 21.349 24.989 1.00 0.00 C ATOM 107 CG1 ILE A 8 27.261 21.668 23.530 1.00 0.00 C ATOM 108 CG2 ILE A 8 27.852 21.973 25.976 1.00 0.00 C ATOM 109 CD1 ILE A 8 27.455 23.158 23.234 1.00 0.00 C ATOM 0 H ILE A 8 25.361 19.788 23.675 1.00 0.00 H new ATOM 0 HA ILE A 8 27.783 19.438 25.220 1.00 0.00 H new ATOM 0 HB ILE A 8 25.860 21.778 25.154 1.00 0.00 H new ATOM 0 HG12 ILE A 8 28.189 21.143 23.306 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.501 21.273 22.856 1.00 0.00 H new ATOM 0 HG21 ILE A 8 27.911 23.048 25.804 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.521 21.787 26.998 1.00 0.00 H new ATOM 0 HG23 ILE A 8 28.835 21.527 25.826 1.00 0.00 H new ATOM 0 HD11 ILE A 8 27.743 23.287 22.191 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.523 23.691 23.422 1.00 0.00 H new ATOM 0 HD13 ILE A 8 28.238 23.558 23.878 1.00 0.00 H new ATOM 121 N PRO A 9 26.940 19.045 27.608 1.00 0.00 N ATOM 122 CA PRO A 9 26.460 18.627 28.930 1.00 0.00 C ATOM 123 C PRO A 9 26.009 19.817 29.805 1.00 0.00 C ATOM 124 O PRO A 9 26.325 20.969 29.486 1.00 0.00 O ATOM 125 CB PRO A 9 27.648 17.882 29.561 1.00 0.00 C ATOM 126 CG PRO A 9 28.867 18.554 28.942 1.00 0.00 C ATOM 127 CD PRO A 9 28.387 18.866 27.529 1.00 0.00 C ATOM 0 HA PRO A 9 25.573 18.000 28.847 1.00 0.00 H new ATOM 0 HB2 PRO A 9 27.648 17.975 30.647 1.00 0.00 H new ATOM 0 HB3 PRO A 9 27.619 16.817 29.333 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.152 19.457 29.483 1.00 0.00 H new ATOM 0 HG3 PRO A 9 29.736 17.896 28.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.868 19.766 27.147 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.640 18.055 26.846 1.00 0.00 H new ATOM 135 N PRO A 10 25.309 19.574 30.934 1.00 0.00 N ATOM 136 CA PRO A 10 24.872 20.611 31.876 1.00 0.00 C ATOM 137 C PRO A 10 26.050 21.229 32.655 1.00 0.00 C ATOM 138 O PRO A 10 26.297 20.921 33.825 1.00 0.00 O ATOM 139 CB PRO A 10 23.815 19.943 32.764 1.00 0.00 C ATOM 140 CG PRO A 10 24.255 18.482 32.779 1.00 0.00 C ATOM 141 CD PRO A 10 24.823 18.271 31.376 1.00 0.00 C ATOM 0 HA PRO A 10 24.440 21.470 31.363 1.00 0.00 H new ATOM 0 HB2 PRO A 10 23.801 20.371 33.766 1.00 0.00 H new ATOM 0 HB3 PRO A 10 22.812 20.058 32.354 1.00 0.00 H new ATOM 0 HG2 PRO A 10 25.004 18.295 33.548 1.00 0.00 H new ATOM 0 HG3 PRO A 10 23.419 17.812 32.979 1.00 0.00 H new ATOM 0 HD2 PRO A 10 25.630 17.538 31.389 1.00 0.00 H new ATOM 0 HD3 PRO A 10 24.058 17.891 30.699 1.00 0.00 H new ATOM 149 N GLU A 11 26.796 22.099 31.970 1.00 0.00 N ATOM 150 CA GLU A 11 27.935 22.880 32.479 1.00 0.00 C ATOM 151 C GLU A 11 27.999 24.296 31.872 1.00 0.00 C ATOM 152 O GLU A 11 28.267 25.276 32.572 1.00 0.00 O ATOM 153 CB GLU A 11 29.258 22.176 32.129 1.00 0.00 C ATOM 154 CG GLU A 11 29.451 20.789 32.756 1.00 0.00 C ATOM 155 CD GLU A 11 30.869 20.249 32.526 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.532 20.627 31.526 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.339 19.430 33.357 1.00 0.00 O ATOM 0 H GLU A 11 26.613 22.291 30.985 1.00 0.00 H new ATOM 0 HA GLU A 11 27.793 22.958 33.557 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.322 22.078 31.045 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.084 22.815 32.441 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.253 20.844 33.826 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.725 20.095 32.332 1.00 0.00 H new ATOM 164 N PHE A 12 27.751 24.404 30.561 1.00 0.00 N ATOM 165 CA PHE A 12 27.876 25.655 29.802 1.00 0.00 C ATOM 166 C PHE A 12 26.759 26.680 30.065 1.00 0.00 C ATOM 167 O PHE A 12 27.007 27.885 29.988 1.00 0.00 O ATOM 168 CB PHE A 12 28.009 25.328 28.306 1.00 0.00 C ATOM 169 CG PHE A 12 26.732 25.007 27.544 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.908 23.926 27.920 1.00 0.00 C ATOM 171 CD2 PHE A 12 26.396 25.761 26.404 1.00 0.00 C ATOM 172 CE1 PHE A 12 24.768 23.601 27.166 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.260 25.433 25.647 1.00 0.00 C ATOM 174 CZ PHE A 12 24.446 24.356 26.028 1.00 0.00 C ATOM 0 H PHE A 12 27.454 23.614 29.989 1.00 0.00 H new ATOM 0 HA PHE A 12 28.779 26.151 30.158 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.489 26.176 27.817 1.00 0.00 H new ATOM 0 HB3 PHE A 12 28.684 24.478 28.206 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.155 23.343 28.795 1.00 0.00 H new ATOM 0 HD2 PHE A 12 27.015 26.596 26.110 1.00 0.00 H new ATOM 0 HE1 PHE A 12 24.141 22.772 27.461 1.00 0.00 H new ATOM 0 HE2 PHE A 12 25.012 26.011 24.769 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.571 24.108 25.445 1.00 0.00 H new ATOM 184 N LEU A 13 25.559 26.196 30.399 1.00 0.00 N ATOM 185 CA LEU A 13 24.387 26.971 30.821 1.00 0.00 C ATOM 186 C LEU A 13 24.600 27.656 32.185 1.00 0.00 C ATOM 187 O LEU A 13 25.480 27.278 32.961 1.00 0.00 O ATOM 188 CB LEU A 13 23.187 26.001 30.893 1.00 0.00 C ATOM 189 CG LEU A 13 22.585 25.643 29.519 1.00 0.00 C ATOM 190 CD1 LEU A 13 21.811 24.325 29.604 1.00 0.00 C ATOM 191 CD2 LEU A 13 21.616 26.728 29.043 1.00 0.00 C ATOM 0 H LEU A 13 25.368 25.194 30.381 1.00 0.00 H new ATOM 0 HA LEU A 13 24.208 27.768 30.100 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.504 25.084 31.389 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.410 26.447 31.514 1.00 0.00 H new ATOM 0 HG LEU A 13 23.413 25.554 28.816 1.00 0.00 H new ATOM 0 HD11 LEU A 13 21.392 24.085 28.627 1.00 0.00 H new ATOM 0 HD12 LEU A 13 22.485 23.527 29.915 1.00 0.00 H new ATOM 0 HD13 LEU A 13 21.004 24.423 30.331 1.00 0.00 H new ATOM 0 HD21 LEU A 13 21.207 26.450 28.072 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.804 26.832 29.763 1.00 0.00 H new ATOM 0 HD23 LEU A 13 22.146 27.676 28.955 1.00 0.00 H new ATOM 203 N PHE A 14 23.711 28.585 32.535 1.00 0.00 N ATOM 204 CA PHE A 14 23.699 29.332 33.804 1.00 0.00 C ATOM 205 C PHE A 14 22.438 29.007 34.633 1.00 0.00 C ATOM 206 O PHE A 14 21.838 29.873 35.273 1.00 0.00 O ATOM 207 CB PHE A 14 23.867 30.831 33.500 1.00 0.00 C ATOM 208 CG PHE A 14 25.136 31.162 32.734 1.00 0.00 C ATOM 209 CD1 PHE A 14 26.332 31.410 33.434 1.00 0.00 C ATOM 210 CD2 PHE A 14 25.138 31.187 31.325 1.00 0.00 C ATOM 211 CE1 PHE A 14 27.515 31.683 32.729 1.00 0.00 C ATOM 212 CE2 PHE A 14 26.325 31.450 30.621 1.00 0.00 C ATOM 213 CZ PHE A 14 27.514 31.705 31.326 1.00 0.00 C ATOM 0 H PHE A 14 22.944 28.853 31.919 1.00 0.00 H new ATOM 0 HA PHE A 14 24.537 29.025 34.430 1.00 0.00 H new ATOM 0 HB2 PHE A 14 23.007 31.174 32.925 1.00 0.00 H new ATOM 0 HB3 PHE A 14 23.865 31.385 34.439 1.00 0.00 H new ATOM 0 HD1 PHE A 14 26.339 31.390 34.514 1.00 0.00 H new ATOM 0 HD2 PHE A 14 24.222 31.003 30.783 1.00 0.00 H new ATOM 0 HE1 PHE A 14 28.430 31.877 33.269 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.324 31.456 29.541 1.00 0.00 H new ATOM 0 HZ PHE A 14 28.426 31.918 30.788 1.00 0.00 H new ATOM 223 N GLY A 15 21.980 27.750 34.562 1.00 0.00 N ATOM 224 CA GLY A 15 20.829 27.229 35.313 1.00 0.00 C ATOM 225 C GLY A 15 19.446 27.561 34.734 1.00 0.00 C ATOM 226 O GLY A 15 18.442 27.137 35.305 1.00 0.00 O ATOM 0 H GLY A 15 22.412 27.047 33.963 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.923 26.145 35.379 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.878 27.616 36.331 1.00 0.00 H new ATOM 230 N LYS A 16 19.370 28.316 33.630 1.00 0.00 N ATOM 231 CA LYS A 16 18.122 28.639 32.913 1.00 0.00 C ATOM 232 C LYS A 16 17.521 27.386 32.235 1.00 0.00 C ATOM 233 O LYS A 16 18.249 26.410 32.016 1.00 0.00 O ATOM 234 CB LYS A 16 18.413 29.735 31.869 1.00 0.00 C ATOM 235 CG LYS A 16 18.552 31.169 32.417 1.00 0.00 C ATOM 236 CD LYS A 16 19.729 31.389 33.378 1.00 0.00 C ATOM 237 CE LYS A 16 20.093 32.870 33.538 1.00 0.00 C ATOM 238 NZ LYS A 16 19.150 33.607 34.416 1.00 0.00 N ATOM 0 H LYS A 16 20.195 28.732 33.197 1.00 0.00 H new ATOM 0 HA LYS A 16 17.386 29.002 33.630 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.334 29.476 31.346 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.613 29.726 31.129 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.657 31.854 31.576 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.629 31.436 32.931 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.479 30.973 34.354 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.598 30.843 33.012 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.100 32.949 33.948 1.00 0.00 H new ATOM 0 HE3 LYS A 16 20.111 33.342 32.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.446 34.601 34.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.192 33.559 34.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.150 33.178 35.363 1.00 0.00 H new ATOM 252 N PRO A 17 16.223 27.394 31.869 1.00 0.00 N ATOM 253 CA PRO A 17 15.584 26.285 31.154 1.00 0.00 C ATOM 254 C PRO A 17 16.079 26.137 29.704 1.00 0.00 C ATOM 255 O PRO A 17 16.609 27.076 29.103 1.00 0.00 O ATOM 256 CB PRO A 17 14.079 26.584 31.206 1.00 0.00 C ATOM 257 CG PRO A 17 14.025 28.110 31.284 1.00 0.00 C ATOM 258 CD PRO A 17 15.244 28.440 32.144 1.00 0.00 C ATOM 0 HA PRO A 17 15.832 25.333 31.622 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.564 26.208 30.322 1.00 0.00 H new ATOM 0 HB3 PRO A 17 13.607 26.120 32.072 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.088 28.569 30.298 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.099 28.461 31.740 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.643 29.423 31.895 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.982 28.461 33.202 1.00 0.00 H new