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=0.27) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.153 -0.367 -3.873 1.00 0.00 N ATOM 108 CA LEU A 6 -9.948 -1.070 -3.452 1.00 0.00 C ATOM 109 C LEU A 6 -8.823 -0.091 -3.133 1.00 0.00 C ATOM 110 O LEU A 6 -7.647 -0.392 -3.339 1.00 0.00 O ATOM 111 CB LEU A 6 -9.499 -2.038 -4.546 1.00 0.00 C ATOM 112 CG LEU A 6 -8.550 -3.148 -4.082 1.00 0.00 C ATOM 113 CD1 LEU A 6 -9.057 -4.509 -4.531 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.143 -2.902 -4.607 1.00 0.00 C ATOM 0 HA LEU A 6 -10.181 -1.629 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.383 -2.498 -4.988 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.008 -1.468 -5.335 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.517 -3.137 -2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.369 -5.284 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.044 -4.688 -4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.122 -4.532 -5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.483 -3.700 -4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.159 -2.884 -5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.777 -1.946 -4.233 1.00 0.00 H new ATOM 126 N VAL A 7 -9.188 1.081 -2.627 1.00 0.00 N ATOM 127 CA VAL A 7 -8.206 2.104 -2.280 1.00 0.00 C ATOM 128 C VAL A 7 -7.647 1.888 -0.874 1.00 0.00 C ATOM 129 O VAL A 7 -6.436 1.955 -0.665 1.00 0.00 O ATOM 130 CB VAL A 7 -8.801 3.524 -2.368 1.00 0.00 C ATOM 131 CG1 VAL A 7 -7.691 4.563 -2.436 1.00 0.00 C ATOM 132 CG2 VAL A 7 -9.728 3.648 -3.569 1.00 0.00 C ATOM 0 H VAL A 7 -10.156 1.348 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.400 2.012 -3.008 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.388 3.706 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.129 5.559 -2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.072 4.493 -1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.076 4.381 -3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.136 4.658 -3.611 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.169 3.444 -4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.543 2.931 -3.475 1.00 0.00 H new ATOM 142 N PRO A 8 -8.521 1.631 0.118 1.00 0.00 N ATOM 143 CA PRO A 8 -8.097 1.413 1.506 1.00 0.00 C ATOM 144 C PRO A 8 -7.305 0.121 1.675 1.00 0.00 C ATOM 145 O PRO A 8 -6.502 -0.009 2.601 1.00 0.00 O ATOM 146 CB PRO A 8 -9.417 1.333 2.290 1.00 0.00 C ATOM 147 CG PRO A 8 -10.467 1.847 1.361 1.00 0.00 C ATOM 148 CD PRO A 8 -9.982 1.535 -0.023 1.00 0.00 C ATOM 0 HA PRO A 8 -7.433 2.206 1.849 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.631 0.308 2.595 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.370 1.933 3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.427 1.369 1.555 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.612 2.919 1.491 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.293 0.542 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.366 2.244 -0.756 1.00 0.00 H new ATOM 156 N VAL A 9 -7.537 -0.835 0.781 1.00 0.00 N ATOM 157 CA VAL A 9 -6.845 -2.118 0.839 1.00 0.00 C ATOM 158 C VAL A 9 -5.452 -2.025 0.230 1.00 0.00 C ATOM 159 O VAL A 9 -4.481 -2.525 0.798 1.00 0.00 O ATOM 160 CB VAL A 9 -7.630 -3.222 0.107 1.00 0.00 C ATOM 161 CG1 VAL A 9 -7.165 -4.598 0.560 1.00 0.00 C ATOM 162 CG2 VAL A 9 -9.128 -3.061 0.326 1.00 0.00 C ATOM 0 H VAL A 9 -8.198 -0.746 0.009 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.765 -2.376 1.895 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.434 -3.127 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.731 -5.365 0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.104 -4.714 0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.327 -4.702 1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.660 -3.853 -0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.349 -3.123 1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.449 -2.092 -0.055 1.00 0.00 H new ATOM 172 N ALA A 10 -5.365 -1.390 -0.933 1.00 0.00 N ATOM 173 CA ALA A 10 -4.089 -1.237 -1.627 1.00 0.00 C ATOM 174 C ALA A 10 -3.004 -0.736 -0.683 1.00 0.00 C ATOM 175 O ALA A 10 -1.902 -1.280 -0.647 1.00 0.00 O ATOM 176 CB ALA A 10 -4.235 -0.290 -2.807 1.00 0.00 C ATOM 0 H ALA A 10 -6.161 -0.973 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.791 -2.218 -1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.275 -0.188 -3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.972 -0.689 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.564 0.687 -2.451 1.00 0.00 H new ATOM 182 N ILE A 11 -3.323 0.298 0.088 1.00 0.00 N ATOM 183 CA ILE A 11 -2.367 0.862 1.033 1.00 0.00 C ATOM 184 C ILE A 11 -2.343 0.079 2.345 1.00 0.00 C ATOM 185 O ILE A 11 -1.758 0.524 3.332 1.00 0.00 O ATOM 186 CB ILE A 11 -2.675 2.346 1.325 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.558 2.972 2.164 1.00 0.00 C ATOM 188 CG2 ILE A 11 -4.020 2.486 2.027 1.00 0.00 C ATOM 189 CD1 ILE A 11 -0.955 4.210 1.538 1.00 0.00 C ATOM 0 H ILE A 11 -4.232 0.761 0.077 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.385 0.789 0.566 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.729 2.879 0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.953 3.227 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.772 2.233 2.318 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.219 3.539 2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.807 2.081 1.390 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.997 1.938 2.969 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.171 4.600 2.186 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.530 3.957 0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.729 4.966 1.409 1.00 0.00 H new ATOM 201 N ASN A 12 -2.970 -1.093 2.346 1.00 0.00 N ATOM 202 CA ASN A 12 -3.004 -1.938 3.531 1.00 0.00 C ATOM 203 C ASN A 12 -2.023 -3.096 3.379 1.00 0.00 C ATOM 204 O ASN A 12 -1.453 -3.574 4.359 1.00 0.00 O ATOM 205 CB ASN A 12 -4.415 -2.477 3.760 1.00 0.00 C ATOM 206 CG ASN A 12 -4.715 -2.709 5.228 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.872 -3.206 5.975 1.00 0.00 O ATOM 208 ND2 ASN A 12 -5.922 -2.349 5.651 1.00 0.00 N ATOM 0 H ASN A 12 -3.461 -1.478 1.539 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.714 -1.338 4.393 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.140 -1.774 3.351 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.536 -3.413 3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.180 -2.481 6.629 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -6.590 -1.941 4.998 1.00 0.00 H new ATOM 215 N THR A 13 -1.833 -3.539 2.138 1.00 0.00 N ATOM 216 CA THR A 13 -0.922 -4.638 1.847 1.00 0.00 C ATOM 217 C THR A 13 0.225 -4.182 0.946 1.00 0.00 C ATOM 218 O THR A 13 1.301 -4.781 0.951 1.00 0.00 O ATOM 219 CB THR A 13 -1.676 -5.791 1.183 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.802 -6.165 1.957 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.825 -7.026 0.982 1.00 0.00 C ATOM 0 H THR A 13 -2.300 -3.151 1.318 1.00 0.00 H new ATOM 0 HA THR A 13 -0.500 -4.981 2.792 1.00 0.00 H new ATOM 0 HB THR A 13 -1.977 -5.415 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.272 -6.903 1.515 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.421 -7.805 0.507 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.026 -6.782 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.466 -7.382 1.948 1.00 0.00 H new ATOM 229 N VAL A 14 -0.005 -3.121 0.175 1.00 0.00 N ATOM 230 CA VAL A 14 1.019 -2.597 -0.723 1.00 0.00 C ATOM 231 C VAL A 14 1.904 -1.580 -0.008 1.00 0.00 C ATOM 232 O VAL A 14 3.030 -1.318 -0.429 1.00 0.00 O ATOM 233 CB VAL A 14 0.400 -1.941 -1.975 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.471 -1.653 -3.015 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.696 -2.824 -2.559 1.00 0.00 C ATOM 0 H VAL A 14 -0.888 -2.610 0.155 1.00 0.00 H new ATOM 0 HA VAL A 14 1.625 -3.446 -1.039 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.049 -0.993 -1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.014 -1.191 -3.890 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.215 -0.976 -2.594 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.954 -2.585 -3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.119 -2.343 -3.441 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.275 -3.790 -2.839 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.479 -2.972 -1.815 1.00 0.00 H new ATOM 245 N ALA A 15 1.386 -1.012 1.078 1.00 0.00 N ATOM 246 CA ALA A 15 2.129 -0.028 1.854 1.00 0.00 C ATOM 247 C ALA A 15 3.416 -0.627 2.409 1.00 0.00 C ATOM 248 O ALA A 15 4.472 0.004 2.379 1.00 0.00 O ATOM 249 CB ALA A 15 1.261 0.510 2.983 1.00 0.00 C ATOM 0 H ALA A 15 0.454 -1.218 1.439 1.00 0.00 H new ATOM 0 HA ALA A 15 2.401 0.796 1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.825 1.245 3.557 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.371 0.981 2.565 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.964 -0.310 3.636 1.00 0.00 H new ATOM 255 N ALA A 16 3.316 -1.849 2.918 1.00 0.00 N ATOM 256 CA ALA A 16 4.468 -2.540 3.484 1.00 0.00 C ATOM 257 C ALA A 16 5.507 -2.846 2.410 1.00 0.00 C ATOM 258 O ALA A 16 6.709 -2.847 2.680 1.00 0.00 O ATOM 259 CB ALA A 16 4.027 -3.820 4.175 1.00 0.00 C ATOM 0 H ALA A 16 2.447 -2.383 2.950 1.00 0.00 H new ATOM 0 HA ALA A 16 4.929 -1.883 4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.897 -4.326 4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.328 -3.579 4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.539 -4.474 3.452 1.00 0.00 H new ATOM 265 N GLY A 17 5.038 -3.107 1.196 1.00 0.00 N ATOM 266 CA GLY A 17 5.941 -3.411 0.101 1.00 0.00 C ATOM 267 C GLY A 17 6.637 -2.177 -0.438 1.00 0.00 C ATOM 268 O GLY A 17 7.857 -2.163 -0.596 1.00 0.00 O ATOM 0 H GLY A 17 4.048 -3.114 0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.689 -4.127 0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.383 -3.890 -0.704 1.00 0.00 H new