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 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -10.314 -2.782 -3.716 1.00 0.00 N ATOM 108 CA LEU A 6 -9.478 -2.842 -2.524 1.00 0.00 C ATOM 109 C LEU A 6 -8.703 -1.541 -2.339 1.00 0.00 C ATOM 110 O LEU A 6 -7.539 -1.550 -1.940 1.00 0.00 O ATOM 111 CB LEU A 6 -8.507 -4.016 -2.626 1.00 0.00 C ATOM 112 CG LEU A 6 -8.051 -4.598 -1.287 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.808 -5.879 -0.973 1.00 0.00 C ATOM 114 CD2 LEU A 6 -6.550 -4.854 -1.298 1.00 0.00 C ATOM 0 HA LEU A 6 -10.125 -2.984 -1.658 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.979 -4.808 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.627 -3.693 -3.183 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.270 -3.870 -0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.469 -6.277 -0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.876 -5.667 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.623 -6.613 -1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.244 -5.268 -0.337 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.307 -5.561 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.022 -3.917 -1.474 1.00 0.00 H new ATOM 126 N VAL A 7 -9.359 -0.425 -2.635 1.00 0.00 N ATOM 127 CA VAL A 7 -8.740 0.888 -2.509 1.00 0.00 C ATOM 128 C VAL A 7 -8.298 1.176 -1.073 1.00 0.00 C ATOM 129 O VAL A 7 -7.145 1.532 -0.836 1.00 0.00 O ATOM 130 CB VAL A 7 -9.695 2.005 -2.976 1.00 0.00 C ATOM 131 CG1 VAL A 7 -8.966 3.339 -3.037 1.00 0.00 C ATOM 132 CG2 VAL A 7 -10.301 1.658 -4.327 1.00 0.00 C ATOM 0 H VAL A 7 -10.324 -0.404 -2.965 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.859 0.875 -3.150 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.505 2.093 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.655 4.116 -3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.584 3.591 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.135 3.268 -3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.972 2.457 -4.641 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.506 1.542 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.860 0.726 -4.246 1.00 0.00 H new ATOM 142 N PRO A 8 -9.208 1.039 -0.088 1.00 0.00 N ATOM 143 CA PRO A 8 -8.887 1.301 1.320 1.00 0.00 C ATOM 144 C PRO A 8 -7.726 0.451 1.829 1.00 0.00 C ATOM 145 O PRO A 8 -6.773 0.971 2.410 1.00 0.00 O ATOM 146 CB PRO A 8 -10.180 0.946 2.069 1.00 0.00 C ATOM 147 CG PRO A 8 -10.986 0.141 1.108 1.00 0.00 C ATOM 148 CD PRO A 8 -10.613 0.632 -0.259 1.00 0.00 C ATOM 0 HA PRO A 8 -8.567 2.332 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.966 0.378 2.975 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.716 1.844 2.375 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.770 -0.922 1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.053 0.269 1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.719 -0.149 -1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.240 1.466 -0.574 1.00 0.00 H new ATOM 156 N VAL A 9 -7.812 -0.858 1.618 1.00 0.00 N ATOM 157 CA VAL A 9 -6.767 -1.774 2.067 1.00 0.00 C ATOM 158 C VAL A 9 -5.514 -1.674 1.198 1.00 0.00 C ATOM 159 O VAL A 9 -4.475 -2.243 1.533 1.00 0.00 O ATOM 160 CB VAL A 9 -7.254 -3.237 2.066 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.374 -4.093 2.962 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.711 -3.324 2.499 1.00 0.00 C ATOM 0 H VAL A 9 -8.592 -1.309 1.140 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.521 -1.476 3.086 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.182 -3.619 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.733 -5.122 2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.347 -4.062 2.599 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.410 -3.709 3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.032 -4.366 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.816 -2.920 3.506 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.330 -2.748 1.811 1.00 0.00 H new ATOM 172 N ALA A 10 -5.611 -0.955 0.082 1.00 0.00 N ATOM 173 CA ALA A 10 -4.477 -0.796 -0.821 1.00 0.00 C ATOM 174 C ALA A 10 -3.274 -0.189 -0.104 1.00 0.00 C ATOM 175 O ALA A 10 -2.139 -0.329 -0.558 1.00 0.00 O ATOM 176 CB ALA A 10 -4.861 0.060 -2.016 1.00 0.00 C ATOM 0 H ALA A 10 -6.460 -0.476 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.195 -1.788 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.002 0.167 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.679 -0.416 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.178 1.044 -1.672 1.00 0.00 H new ATOM 182 N ILE A 11 -3.524 0.489 1.012 1.00 0.00 N ATOM 183 CA ILE A 11 -2.450 1.115 1.776 1.00 0.00 C ATOM 184 C ILE A 11 -1.800 0.134 2.749 1.00 0.00 C ATOM 185 O ILE A 11 -0.997 0.525 3.596 1.00 0.00 O ATOM 186 CB ILE A 11 -2.955 2.349 2.552 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.785 3.090 3.200 1.00 0.00 C ATOM 188 CG2 ILE A 11 -3.979 1.939 3.602 1.00 0.00 C ATOM 189 CD1 ILE A 11 -2.057 4.560 3.438 1.00 0.00 C ATOM 0 H ILE A 11 -4.456 0.619 1.406 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.701 1.434 1.052 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.440 3.024 1.847 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.547 2.614 4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.905 2.990 2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.323 2.823 4.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.827 1.457 3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.521 1.243 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.184 5.021 3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.266 5.050 2.487 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.917 4.669 4.099 1.00 0.00 H new ATOM 201 N ASN A 12 -2.137 -1.143 2.614 1.00 0.00 N ATOM 202 CA ASN A 12 -1.574 -2.178 3.472 1.00 0.00 C ATOM 203 C ASN A 12 -0.605 -3.050 2.682 1.00 0.00 C ATOM 204 O ASN A 12 0.366 -3.571 3.230 1.00 0.00 O ATOM 205 CB ASN A 12 -2.688 -3.039 4.069 1.00 0.00 C ATOM 206 CG ASN A 12 -3.112 -2.563 5.445 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.760 -1.526 5.583 1.00 0.00 O ATOM 208 ND2 ASN A 12 -2.746 -3.320 6.472 1.00 0.00 N ATOM 0 H ASN A 12 -2.798 -1.487 1.918 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.031 -1.696 4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.550 -3.027 3.402 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.349 -4.073 4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.002 -3.050 7.422 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.209 -4.172 6.312 1.00 0.00 H new ATOM 215 N THR A 13 -0.874 -3.195 1.388 1.00 0.00 N ATOM 216 CA THR A 13 -0.027 -3.995 0.514 1.00 0.00 C ATOM 217 C THR A 13 0.947 -3.105 -0.254 1.00 0.00 C ATOM 218 O THR A 13 2.037 -3.540 -0.629 1.00 0.00 O ATOM 219 CB THR A 13 -0.881 -4.799 -0.466 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.865 -5.549 0.225 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.078 -5.765 -1.308 1.00 0.00 C ATOM 0 H THR A 13 -1.674 -2.767 0.922 1.00 0.00 H new ATOM 0 HA THR A 13 0.545 -4.685 1.134 1.00 0.00 H new ATOM 0 HB THR A 13 -1.336 -4.060 -1.125 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.403 -6.055 -0.419 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.746 -6.303 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.659 -5.213 -1.892 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.433 -6.476 -0.659 1.00 0.00 H new ATOM 229 N VAL A 14 0.550 -1.855 -0.482 1.00 0.00 N ATOM 230 CA VAL A 14 1.391 -0.906 -1.199 1.00 0.00 C ATOM 231 C VAL A 14 2.557 -0.457 -0.327 1.00 0.00 C ATOM 232 O VAL A 14 3.700 -0.385 -0.778 1.00 0.00 O ATOM 233 CB VAL A 14 0.575 0.323 -1.665 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.470 1.380 -0.571 1.00 0.00 C ATOM 235 CG2 VAL A 14 1.177 0.914 -2.930 1.00 0.00 C ATOM 0 H VAL A 14 -0.348 -1.478 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 14 1.783 -1.412 -2.081 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.437 -0.017 -1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.110 2.227 -0.938 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.024 0.953 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.469 1.717 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.590 1.777 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.203 1.225 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.170 0.164 -3.721 1.00 0.00 H new ATOM 245 N ALA A 15 2.249 -0.158 0.926 1.00 0.00 N ATOM 246 CA ALA A 15 3.251 0.286 1.884 1.00 0.00 C ATOM 247 C ALA A 15 4.245 -0.829 2.197 1.00 0.00 C ATOM 248 O ALA A 15 5.422 -0.572 2.452 1.00 0.00 O ATOM 249 CB ALA A 15 2.578 0.767 3.161 1.00 0.00 C ATOM 0 H ALA A 15 1.304 -0.216 1.306 1.00 0.00 H new ATOM 0 HA ALA A 15 3.803 1.114 1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.337 1.097 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.912 1.598 2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.003 -0.049 3.598 1.00 0.00 H new ATOM 255 N ALA A 16 3.763 -2.066 2.177 1.00 0.00 N ATOM 256 CA ALA A 16 4.607 -3.220 2.462 1.00 0.00 C ATOM 257 C ALA A 16 5.508 -3.556 1.276 1.00 0.00 C ATOM 258 O ALA A 16 6.521 -4.239 1.432 1.00 0.00 O ATOM 259 CB ALA A 16 3.749 -4.421 2.832 1.00 0.00 C ATOM 0 H ALA A 16 2.792 -2.296 1.966 1.00 0.00 H new ATOM 0 HA ALA A 16 5.248 -2.968 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.391 -5.276 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.156 -4.186 3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.084 -4.662 2.003 1.00 0.00 H new ATOM 265 N GLY A 17 5.133 -3.080 0.091 1.00 0.00 N ATOM 266 CA GLY A 17 5.923 -3.351 -1.096 1.00 0.00 C ATOM 267 C GLY A 17 6.675 -2.132 -1.594 1.00 0.00 C ATOM 268 O GLY A 17 7.897 -2.055 -1.470 1.00 0.00 O ATOM 0 H GLY A 17 4.299 -2.514 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.635 -4.147 -0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.268 -3.716 -1.887 1.00 0.00 H new