USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 Set 1.1: A 12 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.1) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.357 1.292 -2.071 1.00 0.00 N ATOM 108 CA LEU A 6 -10.241 0.362 -2.072 1.00 0.00 C ATOM 109 C LEU A 6 -8.967 1.053 -1.590 1.00 0.00 C ATOM 110 O LEU A 6 -7.892 0.875 -2.165 1.00 0.00 O ATOM 111 CB LEU A 6 -10.041 -0.199 -3.480 1.00 0.00 C ATOM 112 CG LEU A 6 -10.215 -1.714 -3.609 1.00 0.00 C ATOM 113 CD1 LEU A 6 -11.624 -2.049 -4.074 1.00 0.00 C ATOM 114 CD2 LEU A 6 -9.185 -2.291 -4.570 1.00 0.00 C ATOM 0 HA LEU A 6 -10.463 -0.458 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.746 0.290 -4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.040 0.066 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.059 -2.163 -2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.731 -3.130 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.346 -1.670 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.806 -1.587 -5.044 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.325 -3.369 -4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.310 -1.836 -5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.182 -2.081 -4.198 1.00 0.00 H new ATOM 126 N VAL A 7 -9.096 1.848 -0.532 1.00 0.00 N ATOM 127 CA VAL A 7 -7.956 2.569 0.025 1.00 0.00 C ATOM 128 C VAL A 7 -7.195 1.715 1.038 1.00 0.00 C ATOM 129 O VAL A 7 -5.968 1.632 0.986 1.00 0.00 O ATOM 130 CB VAL A 7 -8.388 3.888 0.697 1.00 0.00 C ATOM 131 CG1 VAL A 7 -7.183 4.778 0.948 1.00 0.00 C ATOM 132 CG2 VAL A 7 -9.423 4.609 -0.154 1.00 0.00 C ATOM 0 H VAL A 7 -9.977 2.009 -0.044 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.298 2.800 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.844 3.651 1.658 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.507 5.704 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.480 4.262 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.696 5.007 0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -9.715 5.537 0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.997 4.834 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.299 3.973 -0.278 1.00 0.00 H new ATOM 142 N PRO A 8 -7.907 1.061 1.977 1.00 0.00 N ATOM 143 CA PRO A 8 -7.271 0.212 2.991 1.00 0.00 C ATOM 144 C PRO A 8 -6.482 -0.930 2.362 1.00 0.00 C ATOM 145 O PRO A 8 -5.486 -1.395 2.919 1.00 0.00 O ATOM 146 CB PRO A 8 -8.451 -0.339 3.802 1.00 0.00 C ATOM 147 CG PRO A 8 -9.581 0.591 3.526 1.00 0.00 C ATOM 148 CD PRO A 8 -9.373 1.085 2.124 1.00 0.00 C ATOM 0 HA PRO A 8 -6.553 0.768 3.594 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.696 -1.357 3.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.217 -0.370 4.866 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.539 0.081 3.622 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.588 1.419 4.235 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.862 0.442 1.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.776 2.088 1.986 1.00 0.00 H new ATOM 156 N VAL A 9 -6.935 -1.374 1.195 1.00 0.00 N ATOM 157 CA VAL A 9 -6.277 -2.460 0.479 1.00 0.00 C ATOM 158 C VAL A 9 -4.988 -1.983 -0.182 1.00 0.00 C ATOM 159 O VAL A 9 -4.006 -2.721 -0.254 1.00 0.00 O ATOM 160 CB VAL A 9 -7.196 -3.065 -0.601 1.00 0.00 C ATOM 161 CG1 VAL A 9 -8.116 -4.112 0.004 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.999 -1.982 -1.305 1.00 0.00 C ATOM 0 H VAL A 9 -7.757 -0.997 0.724 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.044 -3.226 1.219 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.566 -3.552 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.756 -4.527 -0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.519 -4.910 0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.734 -3.652 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.638 -2.437 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.616 -1.455 -0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.319 -1.276 -1.782 1.00 0.00 H new ATOM 172 N ALA A 10 -5.001 -0.745 -0.665 1.00 0.00 N ATOM 173 CA ALA A 10 -3.834 -0.171 -1.324 1.00 0.00 C ATOM 174 C ALA A 10 -2.627 -0.156 -0.395 1.00 0.00 C ATOM 175 O ALA A 10 -1.504 -0.423 -0.821 1.00 0.00 O ATOM 176 CB ALA A 10 -4.140 1.236 -1.813 1.00 0.00 C ATOM 0 H ALA A 10 -5.806 -0.121 -0.612 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.592 -0.798 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.259 1.651 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.967 1.203 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.414 1.864 -0.965 1.00 0.00 H new ATOM 182 N ILE A 11 -2.859 0.157 0.876 1.00 0.00 N ATOM 183 CA ILE A 11 -1.787 0.207 1.857 1.00 0.00 C ATOM 184 C ILE A 11 -1.544 -1.157 2.497 1.00 0.00 C ATOM 185 O ILE A 11 -1.004 -1.249 3.598 1.00 0.00 O ATOM 186 CB ILE A 11 -2.089 1.235 2.963 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.529 1.087 3.458 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.838 2.647 2.457 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.717 1.501 4.901 1.00 0.00 C ATOM 0 H ILE A 11 -3.782 0.380 1.249 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.888 0.509 1.320 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.420 1.046 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.185 1.687 2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.839 0.048 3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.056 3.362 3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.795 2.746 2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.483 2.847 1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.761 1.370 5.184 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.087 0.884 5.542 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.438 2.548 5.018 1.00 0.00 H new ATOM 201 N ASN A 12 -1.940 -2.216 1.797 1.00 0.00 N ATOM 202 CA ASN A 12 -1.756 -3.573 2.290 1.00 0.00 C ATOM 203 C ASN A 12 -0.795 -4.336 1.386 1.00 0.00 C ATOM 204 O ASN A 12 -0.029 -5.183 1.846 1.00 0.00 O ATOM 205 CB ASN A 12 -3.100 -4.296 2.360 1.00 0.00 C ATOM 206 CG ASN A 12 -2.973 -5.708 2.900 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.464 -6.602 2.222 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.436 -5.916 4.127 1.00 0.00 N ATOM 0 H ASN A 12 -2.391 -2.158 0.884 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.331 -3.526 3.293 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.782 -3.728 2.993 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.543 -4.330 1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.378 -6.845 4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.850 -5.146 4.653 1.00 0.00 H new ATOM 215 N THR A 13 -0.841 -4.023 0.093 1.00 0.00 N ATOM 216 CA THR A 13 0.024 -4.670 -0.886 1.00 0.00 C ATOM 217 C THR A 13 0.970 -3.662 -1.541 1.00 0.00 C ATOM 218 O THR A 13 1.962 -4.046 -2.160 1.00 0.00 O ATOM 219 CB THR A 13 -0.818 -5.364 -1.958 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.906 -6.055 -1.371 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.032 -6.360 -2.782 1.00 0.00 C ATOM 0 H THR A 13 -1.470 -3.323 -0.300 1.00 0.00 H new ATOM 0 HA THR A 13 0.625 -5.413 -0.362 1.00 0.00 H new ATOM 0 HB THR A 13 -1.165 -4.567 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.434 -6.491 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.688 -6.817 -3.524 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.787 -5.848 -3.288 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.372 -7.134 -2.129 1.00 0.00 H new ATOM 229 N VAL A 14 0.663 -2.373 -1.403 1.00 0.00 N ATOM 230 CA VAL A 14 1.493 -1.326 -1.983 1.00 0.00 C ATOM 231 C VAL A 14 2.337 -0.648 -0.911 1.00 0.00 C ATOM 232 O VAL A 14 3.456 -0.206 -1.172 1.00 0.00 O ATOM 233 CB VAL A 14 0.643 -0.261 -2.705 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.521 0.635 -3.564 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.440 -0.919 -3.547 1.00 0.00 C ATOM 0 H VAL A 14 -0.153 -2.032 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 2.146 -1.806 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 14 0.159 0.359 -1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.902 1.379 -4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.255 1.138 -2.934 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.037 0.031 -4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.029 -0.150 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.022 -1.566 -4.293 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.090 -1.512 -2.904 1.00 0.00 H new ATOM 245 N ALA A 15 1.791 -0.574 0.298 1.00 0.00 N ATOM 246 CA ALA A 15 2.487 0.043 1.416 1.00 0.00 C ATOM 247 C ALA A 15 3.657 -0.819 1.875 1.00 0.00 C ATOM 248 O ALA A 15 4.695 -0.306 2.292 1.00 0.00 O ATOM 249 CB ALA A 15 1.520 0.282 2.565 1.00 0.00 C ATOM 0 H ALA A 15 0.865 -0.936 0.527 1.00 0.00 H new ATOM 0 HA ALA A 15 2.886 1.002 1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.051 0.744 3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.718 0.942 2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.097 -0.669 2.888 1.00 0.00 H new ATOM 255 N ALA A 16 3.479 -2.133 1.800 1.00 0.00 N ATOM 256 CA ALA A 16 4.516 -3.072 2.208 1.00 0.00 C ATOM 257 C ALA A 16 5.542 -3.281 1.098 1.00 0.00 C ATOM 258 O ALA A 16 6.684 -3.656 1.359 1.00 0.00 O ATOM 259 CB ALA A 16 3.894 -4.399 2.612 1.00 0.00 C ATOM 0 H ALA A 16 2.624 -2.573 1.459 1.00 0.00 H new ATOM 0 HA ALA A 16 5.036 -2.648 3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.679 -5.092 2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.209 -4.241 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.347 -4.817 1.767 1.00 0.00 H new ATOM 265 N GLY A 17 5.127 -3.037 -0.141 1.00 0.00 N ATOM 266 CA GLY A 17 6.025 -3.206 -1.269 1.00 0.00 C ATOM 267 C GLY A 17 6.614 -1.892 -1.743 1.00 0.00 C ATOM 268 O GLY A 17 7.818 -1.661 -1.614 1.00 0.00 O ATOM 0 H GLY A 17 4.187 -2.726 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.832 -3.882 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.486 -3.677 -2.091 1.00 0.00 H new