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 Single : A 12 ASN : amide:sc= -0.331 K(o=-0.33,f=-1.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -10.440 -2.837 -2.491 1.00 0.00 N ATOM 108 CA LEU A 6 -9.084 -2.869 -1.955 1.00 0.00 C ATOM 109 C LEU A 6 -8.517 -1.459 -1.819 1.00 0.00 C ATOM 110 O LEU A 6 -7.313 -1.247 -1.963 1.00 0.00 O ATOM 111 CB LEU A 6 -8.178 -3.708 -2.858 1.00 0.00 C ATOM 112 CG LEU A 6 -6.898 -4.218 -2.195 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.111 -5.611 -1.623 1.00 0.00 C ATOM 114 CD2 LEU A 6 -5.746 -4.220 -3.191 1.00 0.00 C ATOM 0 HA LEU A 6 -9.123 -3.322 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.746 -4.564 -3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.905 -3.112 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.644 -3.546 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.189 -5.957 -1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.907 -5.581 -0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.390 -6.295 -2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.843 -4.586 -2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.992 -4.869 -4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.577 -3.206 -3.554 1.00 0.00 H new ATOM 126 N VAL A 7 -9.392 -0.498 -1.541 1.00 0.00 N ATOM 127 CA VAL A 7 -8.975 0.891 -1.384 1.00 0.00 C ATOM 128 C VAL A 7 -8.376 1.135 0.000 1.00 0.00 C ATOM 129 O VAL A 7 -7.305 1.730 0.122 1.00 0.00 O ATOM 130 CB VAL A 7 -10.147 1.873 -1.602 1.00 0.00 C ATOM 131 CG1 VAL A 7 -9.622 3.264 -1.920 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.067 1.380 -2.710 1.00 0.00 C ATOM 0 H VAL A 7 -10.393 -0.655 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.218 1.073 -2.147 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.726 1.925 -0.680 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.461 3.944 -2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.011 3.620 -1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.018 3.226 -2.826 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.885 2.088 -2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.504 1.294 -3.639 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.472 0.405 -2.440 1.00 0.00 H new ATOM 142 N PRO A 8 -9.058 0.679 1.068 1.00 0.00 N ATOM 143 CA PRO A 8 -8.583 0.855 2.443 1.00 0.00 C ATOM 144 C PRO A 8 -7.370 -0.017 2.748 1.00 0.00 C ATOM 145 O PRO A 8 -6.535 0.333 3.584 1.00 0.00 O ATOM 146 CB PRO A 8 -9.781 0.424 3.308 1.00 0.00 C ATOM 147 CG PRO A 8 -10.933 0.292 2.367 1.00 0.00 C ATOM 148 CD PRO A 8 -10.339 -0.038 1.030 1.00 0.00 C ATOM 0 HA PRO A 8 -8.260 1.879 2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.579 -0.520 3.814 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.991 1.162 4.082 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.616 -0.491 2.694 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.507 1.217 2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.200 -1.111 0.901 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.971 0.302 0.210 1.00 0.00 H new ATOM 156 N VAL A 9 -7.279 -1.155 2.068 1.00 0.00 N ATOM 157 CA VAL A 9 -6.170 -2.080 2.268 1.00 0.00 C ATOM 158 C VAL A 9 -5.029 -1.814 1.288 1.00 0.00 C ATOM 159 O VAL A 9 -3.965 -2.424 1.386 1.00 0.00 O ATOM 160 CB VAL A 9 -6.626 -3.545 2.116 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.505 -4.498 2.503 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.870 -3.808 2.953 1.00 0.00 C ATOM 0 H VAL A 9 -7.961 -1.459 1.373 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.812 -1.916 3.284 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.876 -3.720 1.070 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.846 -5.527 2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.644 -4.328 1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.221 -4.323 3.541 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.177 -4.847 2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.650 -3.614 4.003 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.676 -3.152 2.624 1.00 0.00 H new ATOM 172 N ALA A 10 -5.251 -0.903 0.341 1.00 0.00 N ATOM 173 CA ALA A 10 -4.230 -0.569 -0.648 1.00 0.00 C ATOM 174 C ALA A 10 -2.917 -0.176 0.020 1.00 0.00 C ATOM 175 O ALA A 10 -1.849 -0.296 -0.577 1.00 0.00 O ATOM 176 CB ALA A 10 -4.712 0.554 -1.552 1.00 0.00 C ATOM 0 H ALA A 10 -6.124 -0.386 0.239 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.050 -1.459 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.939 0.790 -2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.618 0.240 -2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.926 1.438 -0.951 1.00 0.00 H new ATOM 182 N ILE A 11 -3.002 0.293 1.262 1.00 0.00 N ATOM 183 CA ILE A 11 -1.815 0.704 2.002 1.00 0.00 C ATOM 184 C ILE A 11 -1.145 -0.481 2.698 1.00 0.00 C ATOM 185 O ILE A 11 -0.234 -0.303 3.507 1.00 0.00 O ATOM 186 CB ILE A 11 -2.151 1.791 3.044 1.00 0.00 C ATOM 187 CG1 ILE A 11 -0.870 2.360 3.658 1.00 0.00 C ATOM 188 CG2 ILE A 11 -3.062 1.231 4.127 1.00 0.00 C ATOM 189 CD1 ILE A 11 -1.058 3.723 4.289 1.00 0.00 C ATOM 0 H ILE A 11 -3.878 0.397 1.775 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.119 1.117 1.272 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.678 2.600 2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.499 1.667 4.413 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.105 2.429 2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.288 2.012 4.853 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.989 0.876 3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.563 0.402 4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.110 4.066 4.704 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.400 4.430 3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.800 3.656 5.085 1.00 0.00 H new ATOM 201 N ASN A 12 -1.589 -1.686 2.367 1.00 0.00 N ATOM 202 CA ASN A 12 -1.025 -2.897 2.948 1.00 0.00 C ATOM 203 C ASN A 12 -0.172 -3.625 1.914 1.00 0.00 C ATOM 204 O ASN A 12 0.817 -4.276 2.254 1.00 0.00 O ATOM 205 CB ASN A 12 -2.137 -3.815 3.457 1.00 0.00 C ATOM 206 CG ASN A 12 -2.054 -4.048 4.952 1.00 0.00 C ATOM 207 OD1 ASN A 12 -1.447 -3.266 5.682 1.00 0.00 O ATOM 208 ND2 ASN A 12 -2.668 -5.132 5.416 1.00 0.00 N ATOM 0 H ASN A 12 -2.340 -1.851 1.697 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.395 -2.617 3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.105 -3.378 3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.080 -4.772 2.939 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.647 -5.342 6.414 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.160 -5.754 4.774 1.00 0.00 H new ATOM 215 N THR A 13 -0.562 -3.503 0.650 1.00 0.00 N ATOM 216 CA THR A 13 0.161 -4.139 -0.443 1.00 0.00 C ATOM 217 C THR A 13 0.973 -3.107 -1.222 1.00 0.00 C ATOM 218 O THR A 13 2.007 -3.430 -1.805 1.00 0.00 O ATOM 219 CB THR A 13 -0.810 -4.853 -1.382 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.584 -5.806 -0.673 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.121 -5.575 -2.521 1.00 0.00 C ATOM 0 H THR A 13 -1.379 -2.967 0.357 1.00 0.00 H new ATOM 0 HA THR A 13 0.844 -4.874 -0.017 1.00 0.00 H new ATOM 0 HB THR A 13 -1.438 -4.067 -1.800 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.201 -6.251 -1.291 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.868 -6.060 -3.149 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.444 -4.858 -3.117 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.558 -6.327 -2.118 1.00 0.00 H new ATOM 229 N VAL A 14 0.501 -1.863 -1.221 1.00 0.00 N ATOM 230 CA VAL A 14 1.188 -0.787 -1.922 1.00 0.00 C ATOM 231 C VAL A 14 2.225 -0.128 -1.018 1.00 0.00 C ATOM 232 O VAL A 14 3.218 0.422 -1.494 1.00 0.00 O ATOM 233 CB VAL A 14 0.198 0.283 -2.426 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.917 1.316 -3.280 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.936 -0.365 -3.205 1.00 0.00 C ATOM 0 H VAL A 14 -0.353 -1.577 -0.743 1.00 0.00 H new ATOM 0 HA VAL A 14 1.687 -1.233 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.229 0.793 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.202 2.063 -3.626 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.692 1.803 -2.687 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.373 0.824 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.625 0.405 -3.553 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.529 -0.902 -4.062 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.468 -1.063 -2.559 1.00 0.00 H new ATOM 245 N ALA A 15 1.989 -0.193 0.289 1.00 0.00 N ATOM 246 CA ALA A 15 2.896 0.390 1.262 1.00 0.00 C ATOM 247 C ALA A 15 4.108 -0.508 1.489 1.00 0.00 C ATOM 248 O ALA A 15 5.209 -0.026 1.750 1.00 0.00 O ATOM 249 CB ALA A 15 2.168 0.637 2.575 1.00 0.00 C ATOM 0 H ALA A 15 1.172 -0.647 0.697 1.00 0.00 H new ATOM 0 HA ALA A 15 3.251 1.343 0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.858 1.074 3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.337 1.322 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.787 -0.308 2.963 1.00 0.00 H new ATOM 255 N ALA A 16 3.895 -1.816 1.391 1.00 0.00 N ATOM 256 CA ALA A 16 4.968 -2.783 1.589 1.00 0.00 C ATOM 257 C ALA A 16 5.825 -2.941 0.334 1.00 0.00 C ATOM 258 O ALA A 16 6.868 -3.592 0.366 1.00 0.00 O ATOM 259 CB ALA A 16 4.392 -4.129 2.005 1.00 0.00 C ATOM 0 H ALA A 16 2.988 -2.231 1.176 1.00 0.00 H new ATOM 0 HA ALA A 16 5.611 -2.406 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.203 -4.843 2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.838 -4.015 2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.722 -4.494 1.227 1.00 0.00 H new ATOM 265 N GLY A 17 5.379 -2.347 -0.772 1.00 0.00 N ATOM 266 CA GLY A 17 6.126 -2.447 -2.013 1.00 0.00 C ATOM 267 C GLY A 17 6.826 -1.153 -2.381 1.00 0.00 C ATOM 268 O GLY A 17 8.042 -1.032 -2.226 1.00 0.00 O ATOM 0 H GLY A 17 4.519 -1.802 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.866 -3.243 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.448 -2.730 -2.818 1.00 0.00 H new