USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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 USER MOD Single : A 14 ASN : amide:sc= -0.323 K(o=-0.32,f=-2.8!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -9.403 6.747 3.365 1.00 0.00 N ATOM 127 CA ASP A 9 -8.351 7.118 2.375 1.00 0.00 C ATOM 128 C ASP A 9 -7.080 6.304 2.632 1.00 0.00 C ATOM 129 O ASP A 9 -6.560 5.655 1.746 1.00 0.00 O ATOM 130 CB ASP A 9 -8.033 8.608 2.505 1.00 0.00 C ATOM 131 CG ASP A 9 -6.996 9.004 1.451 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.033 8.438 0.371 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.182 9.864 1.743 1.00 0.00 O ATOM 0 HA ASP A 9 -8.716 6.905 1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.941 9.197 2.376 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.653 8.824 3.503 1.00 0.00 H new ATOM 138 N THR A 10 -6.571 6.339 3.835 1.00 0.00 N ATOM 139 CA THR A 10 -5.330 5.572 4.141 1.00 0.00 C ATOM 140 C THR A 10 -5.420 4.181 3.504 1.00 0.00 C ATOM 141 O THR A 10 -4.428 3.609 3.097 1.00 0.00 O ATOM 142 CB THR A 10 -5.168 5.440 5.660 1.00 0.00 C ATOM 143 OG1 THR A 10 -3.831 5.065 5.959 1.00 0.00 O ATOM 144 CG2 THR A 10 -6.130 4.379 6.201 1.00 0.00 C ATOM 0 H THR A 10 -6.961 6.865 4.617 1.00 0.00 H new ATOM 0 HA THR A 10 -4.467 6.099 3.735 1.00 0.00 H new ATOM 0 HB THR A 10 -5.396 6.397 6.129 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.724 4.981 6.930 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.007 4.293 7.281 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.156 4.669 5.975 1.00 0.00 H new ATOM 0 HG23 THR A 10 -5.913 3.419 5.733 1.00 0.00 H new ATOM 152 N PHE A 11 -6.603 3.637 3.412 1.00 0.00 N ATOM 153 CA PHE A 11 -6.760 2.286 2.801 1.00 0.00 C ATOM 154 C PHE A 11 -6.791 2.415 1.274 1.00 0.00 C ATOM 155 O PHE A 11 -6.211 1.618 0.564 1.00 0.00 O ATOM 156 CB PHE A 11 -8.068 1.660 3.288 1.00 0.00 C ATOM 157 CG PHE A 11 -8.247 0.301 2.652 1.00 0.00 C ATOM 158 CD1 PHE A 11 -7.293 -0.701 2.863 1.00 0.00 C ATOM 159 CD2 PHE A 11 -9.371 0.042 1.857 1.00 0.00 C ATOM 160 CE1 PHE A 11 -7.460 -1.962 2.278 1.00 0.00 C ATOM 161 CE2 PHE A 11 -9.538 -1.219 1.272 1.00 0.00 C ATOM 162 CZ PHE A 11 -8.583 -2.222 1.482 1.00 0.00 C ATOM 0 H PHE A 11 -7.469 4.070 3.734 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.922 1.653 3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.056 1.566 4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.909 2.305 3.034 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.428 -0.501 3.477 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.108 0.815 1.695 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.723 -2.734 2.440 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.404 -1.419 0.658 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.712 -3.195 1.031 1.00 0.00 H new ATOM 172 N LEU A 12 -7.461 3.414 0.763 1.00 0.00 N ATOM 173 CA LEU A 12 -7.525 3.593 -0.716 1.00 0.00 C ATOM 174 C LEU A 12 -6.166 4.070 -1.233 1.00 0.00 C ATOM 175 O LEU A 12 -5.968 4.234 -2.420 1.00 0.00 O ATOM 176 CB LEU A 12 -8.597 4.631 -1.057 1.00 0.00 C ATOM 177 CG LEU A 12 -9.849 3.924 -1.579 1.00 0.00 C ATOM 178 CD1 LEU A 12 -10.987 4.937 -1.725 1.00 0.00 C ATOM 179 CD2 LEU A 12 -9.550 3.300 -2.942 1.00 0.00 C ATOM 0 H LEU A 12 -7.967 4.114 1.307 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.777 2.643 -1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.842 5.220 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.219 5.325 -1.808 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.144 3.145 -0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.878 4.432 -2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.202 5.385 -0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.692 5.717 -2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.442 2.796 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.255 4.081 -3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.740 2.578 -2.842 1.00 0.00 H new ATOM 191 N ASP A 13 -5.225 4.294 -0.353 1.00 0.00 N ATOM 192 CA ASP A 13 -3.881 4.757 -0.800 1.00 0.00 C ATOM 193 C ASP A 13 -3.230 3.675 -1.669 1.00 0.00 C ATOM 194 O ASP A 13 -2.573 3.966 -2.648 1.00 0.00 O ATOM 195 CB ASP A 13 -3.002 5.027 0.423 1.00 0.00 C ATOM 196 CG ASP A 13 -1.557 5.256 -0.025 1.00 0.00 C ATOM 197 OD1 ASP A 13 -1.351 6.099 -0.884 1.00 0.00 O ATOM 198 OD2 ASP A 13 -0.682 4.585 0.496 1.00 0.00 O ATOM 0 H ASP A 13 -5.330 4.176 0.655 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.987 5.673 -1.381 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.369 5.900 0.962 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.051 4.184 1.112 1.00 0.00 H new ATOM 203 N ASN A 14 -3.408 2.428 -1.320 1.00 0.00 N ATOM 204 CA ASN A 14 -2.800 1.331 -2.128 1.00 0.00 C ATOM 205 C ASN A 14 -3.749 0.946 -3.266 1.00 0.00 C ATOM 206 O ASN A 14 -3.566 -0.055 -3.931 1.00 0.00 O ATOM 207 CB ASN A 14 -2.558 0.113 -1.235 1.00 0.00 C ATOM 208 CG ASN A 14 -1.215 -0.528 -1.593 1.00 0.00 C ATOM 209 OD1 ASN A 14 -0.341 0.124 -2.130 1.00 0.00 O ATOM 210 ND2 ASN A 14 -1.013 -1.788 -1.317 1.00 0.00 N ATOM 0 H ASN A 14 -3.948 2.122 -0.511 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.852 1.672 -2.545 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.562 0.412 -0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.363 -0.610 -1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.122 -2.225 -1.552 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.746 -2.335 -0.866 1.00 0.00 H new ATOM 217 N MET A 15 -4.759 1.738 -3.496 1.00 0.00 N ATOM 218 CA MET A 15 -5.721 1.434 -4.590 1.00 0.00 C ATOM 219 C MET A 15 -5.920 2.696 -5.431 1.00 0.00 C ATOM 220 O MET A 15 -6.925 3.372 -5.331 1.00 0.00 O ATOM 221 CB MET A 15 -7.061 0.997 -3.992 1.00 0.00 C ATOM 222 CG MET A 15 -6.957 -0.450 -3.503 1.00 0.00 C ATOM 223 SD MET A 15 -8.155 -0.725 -2.173 1.00 0.00 S ATOM 224 CE MET A 15 -9.585 -1.083 -3.222 1.00 0.00 C ATOM 0 H MET A 15 -4.960 2.588 -2.969 1.00 0.00 H new ATOM 0 HA MET A 15 -5.332 0.629 -5.213 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.333 1.653 -3.165 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.850 1.083 -4.739 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.148 -1.138 -4.327 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.947 -0.653 -3.145 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.454 -1.286 -2.596 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.791 -0.225 -3.861 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.373 -1.954 -3.842 1.00 0.00 H new ATOM 234 N ARG A 16 -4.959 3.023 -6.249 1.00 0.00 N ATOM 235 CA ARG A 16 -5.074 4.245 -7.089 1.00 0.00 C ATOM 236 C ARG A 16 -5.586 3.870 -8.478 1.00 0.00 C ATOM 237 O ARG A 16 -4.895 4.019 -9.465 1.00 0.00 O ATOM 238 CB ARG A 16 -3.701 4.910 -7.209 1.00 0.00 C ATOM 239 CG ARG A 16 -3.523 5.923 -6.075 1.00 0.00 C ATOM 240 CD ARG A 16 -4.520 7.070 -6.252 1.00 0.00 C ATOM 241 NE ARG A 16 -4.415 7.610 -7.637 1.00 0.00 N ATOM 242 CZ ARG A 16 -5.260 8.513 -8.052 1.00 0.00 C ATOM 243 NH1 ARG A 16 -6.046 8.257 -9.063 1.00 0.00 N ATOM 244 NH2 ARG A 16 -5.321 9.674 -7.459 1.00 0.00 N ATOM 0 H ARG A 16 -4.096 2.494 -6.372 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.775 4.939 -6.625 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.915 4.156 -7.164 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.610 5.409 -8.174 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.679 5.437 -5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.504 6.310 -6.076 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.534 6.717 -6.064 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.317 7.858 -5.527 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.682 7.273 -8.261 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.999 7.351 -9.529 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.707 8.963 -9.387 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.707 9.876 -6.670 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.982 10.379 -7.785 1.00 0.00 H new ATOM 258 N VAL A 17 -6.801 3.393 -8.552 1.00 0.00 N ATOM 259 CA VAL A 17 -7.395 3.010 -9.870 1.00 0.00 C ATOM 260 C VAL A 17 -6.957 1.588 -10.260 1.00 0.00 C ATOM 261 O VAL A 17 -7.019 1.209 -11.412 1.00 0.00 O ATOM 262 CB VAL A 17 -6.969 4.033 -10.946 1.00 0.00 C ATOM 263 CG1 VAL A 17 -5.813 3.493 -11.800 1.00 0.00 C ATOM 264 CG2 VAL A 17 -8.163 4.336 -11.852 1.00 0.00 C ATOM 0 H VAL A 17 -7.414 3.251 -7.749 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.482 3.017 -9.792 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.632 4.940 -10.444 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.536 4.236 -12.548 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.955 3.284 -11.161 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.126 2.576 -12.298 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.868 5.058 -12.614 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.497 3.417 -12.333 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.976 4.750 -11.256 1.00 0.00 H new ATOM 274 N GLY A 18 -6.521 0.799 -9.316 1.00 0.00 N ATOM 275 CA GLY A 18 -6.093 -0.588 -9.649 1.00 0.00 C ATOM 276 C GLY A 18 -7.300 -1.383 -10.153 1.00 0.00 C ATOM 277 O GLY A 18 -8.320 -0.812 -10.488 1.00 0.00 O ATOM 0 H GLY A 18 -6.443 1.054 -8.332 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.313 -0.567 -10.410 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.667 -1.070 -8.769 1.00 0.00 H new