USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 10 THR OG1 : rot 180:sc= 0.0537 USER MOD Single : A 14 ASN : amide:sc= -0.698 X(o=-0.7,f=-0.48) USER MOD Single : A 15 MET CE :methyl 144:sc= -0.187 (180deg=-2.03!) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -9.537 7.022 3.072 1.00 0.00 N ATOM 127 CA ASP A 9 -8.402 7.290 2.141 1.00 0.00 C ATOM 128 C ASP A 9 -7.202 6.414 2.513 1.00 0.00 C ATOM 129 O ASP A 9 -6.528 5.875 1.656 1.00 0.00 O ATOM 130 CB ASP A 9 -8.001 8.763 2.241 1.00 0.00 C ATOM 131 CG ASP A 9 -8.275 9.458 0.906 1.00 0.00 C ATOM 132 OD1 ASP A 9 -8.120 8.813 -0.119 1.00 0.00 O ATOM 133 OD2 ASP A 9 -8.632 10.625 0.930 1.00 0.00 O ATOM 0 HA ASP A 9 -8.713 7.059 1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.562 9.250 3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.945 8.847 2.497 1.00 0.00 H new ATOM 138 N THR A 10 -6.924 6.274 3.780 1.00 0.00 N ATOM 139 CA THR A 10 -5.762 5.439 4.200 1.00 0.00 C ATOM 140 C THR A 10 -5.834 4.067 3.527 1.00 0.00 C ATOM 141 O THR A 10 -4.840 3.537 3.069 1.00 0.00 O ATOM 142 CB THR A 10 -5.789 5.261 5.720 1.00 0.00 C ATOM 143 OG1 THR A 10 -6.228 6.467 6.328 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.387 4.917 6.219 1.00 0.00 C ATOM 0 H THR A 10 -7.450 6.701 4.542 1.00 0.00 H new ATOM 0 HA THR A 10 -4.838 5.935 3.903 1.00 0.00 H new ATOM 0 HB THR A 10 -6.473 4.453 5.980 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.248 6.354 7.301 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.407 4.790 7.301 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.051 3.991 5.752 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.701 5.723 5.961 1.00 0.00 H new ATOM 152 N PHE A 11 -6.997 3.481 3.468 1.00 0.00 N ATOM 153 CA PHE A 11 -7.124 2.138 2.834 1.00 0.00 C ATOM 154 C PHE A 11 -7.067 2.273 1.311 1.00 0.00 C ATOM 155 O PHE A 11 -6.404 1.511 0.636 1.00 0.00 O ATOM 156 CB PHE A 11 -8.460 1.510 3.237 1.00 0.00 C ATOM 157 CG PHE A 11 -8.205 0.216 3.970 1.00 0.00 C ATOM 158 CD1 PHE A 11 -7.424 -0.782 3.376 1.00 0.00 C ATOM 159 CD2 PHE A 11 -8.748 0.014 5.244 1.00 0.00 C ATOM 160 CE1 PHE A 11 -7.186 -1.982 4.056 1.00 0.00 C ATOM 161 CE2 PHE A 11 -8.509 -1.185 5.925 1.00 0.00 C ATOM 162 CZ PHE A 11 -7.728 -2.184 5.331 1.00 0.00 C ATOM 0 H PHE A 11 -7.866 3.873 3.831 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.303 1.505 3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.020 2.196 3.872 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.069 1.326 2.352 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.005 -0.626 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.352 0.784 5.702 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.584 -2.752 3.597 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.927 -1.340 6.909 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.544 -3.110 5.856 1.00 0.00 H new ATOM 172 N LEU A 12 -7.762 3.230 0.765 1.00 0.00 N ATOM 173 CA LEU A 12 -7.754 3.406 -0.714 1.00 0.00 C ATOM 174 C LEU A 12 -6.399 3.964 -1.165 1.00 0.00 C ATOM 175 O LEU A 12 -6.152 4.140 -2.342 1.00 0.00 O ATOM 176 CB LEU A 12 -8.867 4.378 -1.113 1.00 0.00 C ATOM 177 CG LEU A 12 -10.204 3.635 -1.136 1.00 0.00 C ATOM 178 CD1 LEU A 12 -11.239 4.414 -0.324 1.00 0.00 C ATOM 179 CD2 LEU A 12 -10.684 3.503 -2.582 1.00 0.00 C ATOM 0 H LEU A 12 -8.336 3.899 1.279 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.920 2.441 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.911 5.208 -0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.658 4.805 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.077 2.644 -0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.191 3.883 -0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.896 4.510 0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.369 5.406 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.637 2.974 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.811 4.495 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.947 2.946 -3.161 1.00 0.00 H new ATOM 191 N ASP A 13 -5.519 4.245 -0.241 1.00 0.00 N ATOM 192 CA ASP A 13 -4.182 4.794 -0.621 1.00 0.00 C ATOM 193 C ASP A 13 -3.429 3.780 -1.488 1.00 0.00 C ATOM 194 O ASP A 13 -3.021 4.078 -2.593 1.00 0.00 O ATOM 195 CB ASP A 13 -3.370 5.081 0.644 1.00 0.00 C ATOM 196 CG ASP A 13 -2.913 6.541 0.638 1.00 0.00 C ATOM 197 OD1 ASP A 13 -3.769 7.410 0.677 1.00 0.00 O ATOM 198 OD2 ASP A 13 -1.715 6.766 0.596 1.00 0.00 O ATOM 0 H ASP A 13 -5.667 4.119 0.760 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.322 5.716 -1.185 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.974 4.882 1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.506 4.419 0.692 1.00 0.00 H new ATOM 203 N ASN A 14 -3.234 2.587 -0.994 1.00 0.00 N ATOM 204 CA ASN A 14 -2.500 1.557 -1.786 1.00 0.00 C ATOM 205 C ASN A 14 -3.195 1.339 -3.132 1.00 0.00 C ATOM 206 O ASN A 14 -2.631 0.770 -4.046 1.00 0.00 O ATOM 207 CB ASN A 14 -2.477 0.240 -1.005 1.00 0.00 C ATOM 208 CG ASN A 14 -3.847 0.000 -0.370 1.00 0.00 C ATOM 209 OD1 ASN A 14 -4.014 0.160 0.823 1.00 0.00 O ATOM 210 ND2 ASN A 14 -4.842 -0.381 -1.124 1.00 0.00 N ATOM 0 H ASN A 14 -3.552 2.280 -0.075 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.480 1.899 -1.963 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.223 -0.585 -1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.708 0.276 -0.233 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.761 -0.545 -0.712 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.701 -0.515 -2.125 1.00 0.00 H new ATOM 217 N MET A 15 -4.414 1.784 -3.263 1.00 0.00 N ATOM 218 CA MET A 15 -5.142 1.596 -4.551 1.00 0.00 C ATOM 219 C MET A 15 -5.831 2.904 -4.946 1.00 0.00 C ATOM 220 O MET A 15 -7.037 2.971 -5.071 1.00 0.00 O ATOM 221 CB MET A 15 -6.192 0.494 -4.390 1.00 0.00 C ATOM 222 CG MET A 15 -5.911 -0.634 -5.383 1.00 0.00 C ATOM 223 SD MET A 15 -5.049 -1.983 -4.540 1.00 0.00 S ATOM 224 CE MET A 15 -3.484 -1.852 -5.438 1.00 0.00 C ATOM 0 H MET A 15 -4.938 2.269 -2.535 1.00 0.00 H new ATOM 0 HA MET A 15 -4.433 1.311 -5.328 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.174 0.107 -3.371 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.189 0.901 -4.559 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.846 -0.997 -5.811 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.305 -0.262 -6.210 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.657 -2.069 -4.762 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.476 -2.566 -6.261 1.00 0.00 H new ATOM 0 HE3 MET A 15 -3.374 -0.842 -5.833 1.00 0.00 H new ATOM 234 N ARG A 16 -5.070 3.941 -5.156 1.00 0.00 N ATOM 235 CA ARG A 16 -5.671 5.241 -5.556 1.00 0.00 C ATOM 236 C ARG A 16 -5.387 5.472 -7.039 1.00 0.00 C ATOM 237 O ARG A 16 -4.611 6.331 -7.404 1.00 0.00 O ATOM 238 CB ARG A 16 -5.049 6.371 -4.733 1.00 0.00 C ATOM 239 CG ARG A 16 -5.794 7.676 -5.015 1.00 0.00 C ATOM 240 CD ARG A 16 -4.785 8.789 -5.300 1.00 0.00 C ATOM 241 NE ARG A 16 -5.422 10.113 -5.053 1.00 0.00 N ATOM 242 CZ ARG A 16 -5.226 11.097 -5.887 1.00 0.00 C ATOM 243 NH1 ARG A 16 -4.275 11.961 -5.662 1.00 0.00 N ATOM 244 NH2 ARG A 16 -5.979 11.216 -6.945 1.00 0.00 N ATOM 0 H ARG A 16 -4.054 3.943 -5.067 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.746 5.224 -5.379 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.101 6.133 -3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.994 6.480 -4.984 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.462 7.549 -5.867 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.415 7.944 -4.161 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.908 8.671 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.440 8.726 -6.332 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.011 10.250 -4.232 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.686 11.867 -4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.121 12.731 -6.313 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.722 10.540 -7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.825 11.986 -7.597 1.00 0.00 H new ATOM 258 N VAL A 17 -5.996 4.693 -7.893 1.00 0.00 N ATOM 259 CA VAL A 17 -5.749 4.846 -9.354 1.00 0.00 C ATOM 260 C VAL A 17 -4.248 5.019 -9.585 1.00 0.00 C ATOM 261 O VAL A 17 -3.819 5.738 -10.464 1.00 0.00 O ATOM 262 CB VAL A 17 -6.512 6.065 -9.888 1.00 0.00 C ATOM 263 CG1 VAL A 17 -7.969 5.997 -9.425 1.00 0.00 C ATOM 264 CG2 VAL A 17 -5.874 7.352 -9.362 1.00 0.00 C ATOM 0 H VAL A 17 -6.655 3.956 -7.640 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.100 3.960 -9.884 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.471 6.063 -10.977 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.512 6.863 -9.804 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.429 5.085 -9.805 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.005 5.995 -8.336 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.422 8.213 -9.746 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.908 7.356 -8.273 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.837 7.405 -9.692 1.00 0.00 H new ATOM 274 N GLY A 18 -3.449 4.363 -8.788 1.00 0.00 N ATOM 275 CA GLY A 18 -1.972 4.481 -8.942 1.00 0.00 C ATOM 276 C GLY A 18 -1.337 4.661 -7.561 1.00 0.00 C ATOM 277 O GLY A 18 -1.900 5.314 -6.705 1.00 0.00 O ATOM 0 H GLY A 18 -3.757 3.749 -8.035 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.572 3.590 -9.426 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.727 5.329 -9.582 1.00 0.00 H new