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= -0.0311 X(o=-0.031,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -10.459 -1.151 -3.578 1.00 0.00 N ATOM 108 CA LEU A 6 -9.445 -1.544 -2.604 1.00 0.00 C ATOM 109 C LEU A 6 -8.502 -0.387 -2.297 1.00 0.00 C ATOM 110 O LEU A 6 -7.282 -0.553 -2.275 1.00 0.00 O ATOM 111 CB LEU A 6 -8.651 -2.740 -3.131 1.00 0.00 C ATOM 112 CG LEU A 6 -8.149 -3.715 -2.063 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.019 -3.088 -1.260 1.00 0.00 C ATOM 114 CD2 LEU A 6 -9.287 -4.140 -1.147 1.00 0.00 C ATOM 0 HA LEU A 6 -9.951 -1.825 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.277 -3.289 -3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.793 -2.367 -3.691 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.764 -4.604 -2.562 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.674 -3.794 -0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.194 -2.838 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.379 -2.182 -0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.909 -4.833 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.705 -3.262 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.063 -4.630 -1.735 1.00 0.00 H new ATOM 126 N VAL A 7 -9.076 0.783 -2.058 1.00 0.00 N ATOM 127 CA VAL A 7 -8.291 1.973 -1.749 1.00 0.00 C ATOM 128 C VAL A 7 -7.917 2.032 -0.269 1.00 0.00 C ATOM 129 O VAL A 7 -6.773 2.328 0.075 1.00 0.00 O ATOM 130 CB VAL A 7 -9.044 3.266 -2.127 1.00 0.00 C ATOM 131 CG1 VAL A 7 -8.092 4.451 -2.145 1.00 0.00 C ATOM 132 CG2 VAL A 7 -9.738 3.112 -3.473 1.00 0.00 C ATOM 0 H VAL A 7 -10.084 0.936 -2.072 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.381 1.902 -2.345 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.808 3.451 -1.372 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.640 5.354 -2.413 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.648 4.576 -1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.304 4.274 -2.877 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.263 4.035 -3.720 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.996 2.899 -4.243 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.453 2.291 -3.422 1.00 0.00 H new ATOM 142 N PRO A 8 -8.876 1.756 0.637 1.00 0.00 N ATOM 143 CA PRO A 8 -8.628 1.788 2.085 1.00 0.00 C ATOM 144 C PRO A 8 -7.591 0.760 2.524 1.00 0.00 C ATOM 145 O PRO A 8 -6.757 1.035 3.387 1.00 0.00 O ATOM 146 CB PRO A 8 -9.994 1.464 2.703 1.00 0.00 C ATOM 147 CG PRO A 8 -10.985 1.707 1.615 1.00 0.00 C ATOM 148 CD PRO A 8 -10.271 1.398 0.332 1.00 0.00 C ATOM 0 HA PRO A 8 -8.225 2.751 2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.034 0.431 3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.195 2.097 3.567 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.862 1.072 1.737 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.335 2.739 1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.368 0.347 0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.665 1.981 -0.500 1.00 0.00 H new ATOM 156 N VAL A 9 -7.651 -0.431 1.935 1.00 0.00 N ATOM 157 CA VAL A 9 -6.718 -1.498 2.280 1.00 0.00 C ATOM 158 C VAL A 9 -5.494 -1.500 1.365 1.00 0.00 C ATOM 159 O VAL A 9 -4.557 -2.269 1.575 1.00 0.00 O ATOM 160 CB VAL A 9 -7.390 -2.885 2.214 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.542 -3.922 2.933 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.792 -2.832 2.802 1.00 0.00 C ATOM 0 H VAL A 9 -8.333 -0.681 1.219 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.398 -1.301 3.303 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.473 -3.177 1.167 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.031 -4.894 2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.561 -3.981 2.461 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.425 -3.635 3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.248 -3.820 2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.738 -2.516 3.844 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.396 -2.121 2.238 1.00 0.00 H new ATOM 172 N ALA A 10 -5.502 -0.639 0.349 1.00 0.00 N ATOM 173 CA ALA A 10 -4.384 -0.556 -0.583 1.00 0.00 C ATOM 174 C ALA A 10 -3.080 -0.235 0.144 1.00 0.00 C ATOM 175 O ALA A 10 -1.995 -0.495 -0.370 1.00 0.00 O ATOM 176 CB ALA A 10 -4.658 0.485 -1.654 1.00 0.00 C ATOM 0 H ALA A 10 -6.267 0.007 0.152 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.276 -1.530 -1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.812 0.532 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.558 0.212 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.801 1.459 -1.186 1.00 0.00 H new ATOM 182 N ILE A 11 -3.193 0.334 1.342 1.00 0.00 N ATOM 183 CA ILE A 11 -2.018 0.690 2.128 1.00 0.00 C ATOM 184 C ILE A 11 -1.570 -0.459 3.028 1.00 0.00 C ATOM 185 O ILE A 11 -0.752 -0.270 3.927 1.00 0.00 O ATOM 186 CB ILE A 11 -2.278 1.935 2.998 1.00 0.00 C ATOM 187 CG1 ILE A 11 -2.949 3.034 2.170 1.00 0.00 C ATOM 188 CG2 ILE A 11 -0.976 2.442 3.603 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.458 3.045 2.291 1.00 0.00 C ATOM 0 H ILE A 11 -4.083 0.557 1.787 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.225 0.910 1.413 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.950 1.656 3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.560 4.003 2.484 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.677 2.906 1.122 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.177 3.322 4.215 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.535 1.662 4.223 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.282 2.706 2.805 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.866 3.849 1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.857 2.090 1.950 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.738 3.204 3.332 1.00 0.00 H new ATOM 201 N ASN A 12 -2.101 -1.653 2.776 1.00 0.00 N ATOM 202 CA ASN A 12 -1.744 -2.827 3.561 1.00 0.00 C ATOM 203 C ASN A 12 -0.889 -3.784 2.735 1.00 0.00 C ATOM 204 O ASN A 12 -0.062 -4.518 3.276 1.00 0.00 O ATOM 205 CB ASN A 12 -3.003 -3.541 4.055 1.00 0.00 C ATOM 206 CG ASN A 12 -3.415 -3.092 5.444 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.808 -3.481 6.441 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.454 -2.267 5.514 1.00 0.00 N ATOM 0 H ASN A 12 -2.779 -1.831 2.035 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.165 -2.499 4.424 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.820 -3.354 3.358 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.829 -4.617 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.778 -1.931 6.421 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.928 -1.970 4.661 1.00 0.00 H new ATOM 215 N THR A 13 -1.093 -3.765 1.422 1.00 0.00 N ATOM 216 CA THR A 13 -0.338 -4.627 0.518 1.00 0.00 C ATOM 217 C THR A 13 0.698 -3.819 -0.261 1.00 0.00 C ATOM 218 O THR A 13 1.717 -4.356 -0.694 1.00 0.00 O ATOM 219 CB THR A 13 -1.282 -5.340 -0.451 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.500 -5.674 0.191 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.699 -6.614 -1.024 1.00 0.00 C ATOM 0 H THR A 13 -1.774 -3.163 0.960 1.00 0.00 H new ATOM 0 HA THR A 13 0.183 -5.374 1.117 1.00 0.00 H new ATOM 0 HB THR A 13 -1.446 -4.636 -1.267 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.091 -6.128 -0.445 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.419 -7.070 -1.703 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.217 -6.383 -1.568 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.474 -7.308 -0.214 1.00 0.00 H new ATOM 229 N VAL A 14 0.432 -2.527 -0.431 1.00 0.00 N ATOM 230 CA VAL A 14 1.344 -1.649 -1.154 1.00 0.00 C ATOM 231 C VAL A 14 2.472 -1.181 -0.242 1.00 0.00 C ATOM 232 O VAL A 14 3.631 -1.108 -0.649 1.00 0.00 O ATOM 233 CB VAL A 14 0.596 -0.426 -1.738 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.595 0.750 -0.768 1.00 0.00 C ATOM 235 CG2 VAL A 14 1.200 -0.022 -3.074 1.00 0.00 C ATOM 0 H VAL A 14 -0.407 -2.066 -0.078 1.00 0.00 H new ATOM 0 HA VAL A 14 1.769 -2.219 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.442 -0.718 -1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.061 1.589 -1.214 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.102 0.457 0.159 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.622 1.046 -0.554 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.662 0.839 -3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.249 0.238 -2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.122 -0.853 -3.775 1.00 0.00 H new ATOM 245 N ALA A 15 2.113 -0.871 0.997 1.00 0.00 N ATOM 246 CA ALA A 15 3.078 -0.410 1.986 1.00 0.00 C ATOM 247 C ALA A 15 4.128 -1.478 2.273 1.00 0.00 C ATOM 248 O ALA A 15 5.269 -1.166 2.609 1.00 0.00 O ATOM 249 CB ALA A 15 2.362 -0.016 3.269 1.00 0.00 C ATOM 0 H ALA A 15 1.155 -0.931 1.342 1.00 0.00 H new ATOM 0 HA ALA A 15 3.590 0.462 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.092 0.327 4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.654 0.786 3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.826 -0.878 3.666 1.00 0.00 H new ATOM 255 N ALA A 16 3.733 -2.740 2.140 1.00 0.00 N ATOM 256 CA ALA A 16 4.642 -3.853 2.389 1.00 0.00 C ATOM 257 C ALA A 16 5.506 -4.146 1.166 1.00 0.00 C ATOM 258 O ALA A 16 6.617 -4.661 1.290 1.00 0.00 O ATOM 259 CB ALA A 16 3.858 -5.093 2.792 1.00 0.00 C ATOM 0 H ALA A 16 2.792 -3.017 1.862 1.00 0.00 H new ATOM 0 HA ALA A 16 5.304 -3.571 3.207 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.548 -5.916 2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.291 -4.886 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.172 -5.366 1.990 1.00 0.00 H new ATOM 265 N GLY A 17 4.988 -3.818 -0.014 1.00 0.00 N ATOM 266 CA GLY A 17 5.728 -4.059 -1.240 1.00 0.00 C ATOM 267 C GLY A 17 6.330 -2.791 -1.817 1.00 0.00 C ATOM 268 O GLY A 17 7.547 -2.608 -1.795 1.00 0.00 O ATOM 0 H GLY A 17 4.071 -3.391 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.523 -4.778 -1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.065 -4.510 -1.978 1.00 0.00 H new