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 USER MOD Single : A 14 ASN : amide:sc= -0.255 K(o=-0.25,f=-2.6!) USER MOD Single : A 15 MET CE :methyl -178:sc= -1.76 (180deg=-1.79) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -9.262 7.350 3.297 1.00 0.00 N ATOM 127 CA ASP A 9 -8.180 7.916 2.442 1.00 0.00 C ATOM 128 C ASP A 9 -6.986 6.957 2.417 1.00 0.00 C ATOM 129 O ASP A 9 -6.440 6.659 1.373 1.00 0.00 O ATOM 130 CB ASP A 9 -7.739 9.268 3.009 1.00 0.00 C ATOM 131 CG ASP A 9 -8.318 10.393 2.151 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.682 10.753 1.173 1.00 0.00 O ATOM 133 OD2 ASP A 9 -9.387 10.878 2.485 1.00 0.00 O ATOM 0 HA ASP A 9 -8.554 8.050 1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.079 9.371 4.040 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.651 9.331 3.024 1.00 0.00 H new ATOM 138 N THR A 10 -6.573 6.475 3.559 1.00 0.00 N ATOM 139 CA THR A 10 -5.411 5.539 3.598 1.00 0.00 C ATOM 140 C THR A 10 -5.736 4.280 2.792 1.00 0.00 C ATOM 141 O THR A 10 -4.889 3.724 2.123 1.00 0.00 O ATOM 142 CB THR A 10 -5.112 5.154 5.049 1.00 0.00 C ATOM 143 OG1 THR A 10 -6.309 4.725 5.682 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.545 6.365 5.792 1.00 0.00 C ATOM 0 H THR A 10 -6.989 6.688 4.465 1.00 0.00 H new ATOM 0 HA THR A 10 -4.539 6.029 3.165 1.00 0.00 H new ATOM 0 HB THR A 10 -4.383 4.344 5.067 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.117 4.477 6.610 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.332 6.091 6.825 1.00 0.00 H new ATOM 0 HG22 THR A 10 -3.626 6.692 5.306 1.00 0.00 H new ATOM 0 HG23 THR A 10 -5.273 7.176 5.774 1.00 0.00 H new ATOM 152 N PHE A 11 -6.957 3.822 2.852 1.00 0.00 N ATOM 153 CA PHE A 11 -7.332 2.599 2.089 1.00 0.00 C ATOM 154 C PHE A 11 -7.148 2.856 0.590 1.00 0.00 C ATOM 155 O PHE A 11 -6.427 2.150 -0.087 1.00 0.00 O ATOM 156 CB PHE A 11 -8.794 2.251 2.375 1.00 0.00 C ATOM 157 CG PHE A 11 -9.057 0.813 1.992 1.00 0.00 C ATOM 158 CD1 PHE A 11 -9.222 0.467 0.646 1.00 0.00 C ATOM 159 CD2 PHE A 11 -9.137 -0.173 2.984 1.00 0.00 C ATOM 160 CE1 PHE A 11 -9.466 -0.865 0.290 1.00 0.00 C ATOM 161 CE2 PHE A 11 -9.381 -1.504 2.628 1.00 0.00 C ATOM 162 CZ PHE A 11 -9.546 -1.851 1.281 1.00 0.00 C ATOM 0 H PHE A 11 -7.710 4.242 3.396 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.695 1.768 2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.014 2.403 3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.453 2.914 1.814 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.161 1.228 -0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.010 0.094 4.023 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.592 -1.132 -0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.442 -2.264 3.392 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.735 -2.878 1.007 1.00 0.00 H new ATOM 172 N LEU A 12 -7.797 3.861 0.068 1.00 0.00 N ATOM 173 CA LEU A 12 -7.664 4.166 -1.386 1.00 0.00 C ATOM 174 C LEU A 12 -6.196 4.435 -1.726 1.00 0.00 C ATOM 175 O LEU A 12 -5.775 4.290 -2.857 1.00 0.00 O ATOM 176 CB LEU A 12 -8.496 5.407 -1.720 1.00 0.00 C ATOM 177 CG LEU A 12 -9.593 5.032 -2.717 1.00 0.00 C ATOM 178 CD1 LEU A 12 -10.805 4.487 -1.959 1.00 0.00 C ATOM 179 CD2 LEU A 12 -10.003 6.274 -3.510 1.00 0.00 C ATOM 0 H LEU A 12 -8.415 4.485 0.586 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.019 3.315 -1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.939 5.816 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.857 6.184 -2.141 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.220 4.270 -3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.588 4.219 -2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.512 3.604 -1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.180 5.249 -1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.785 6.010 -4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.377 7.035 -2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.139 6.663 -4.049 1.00 0.00 H new ATOM 191 N ASP A 13 -5.417 4.835 -0.760 1.00 0.00 N ATOM 192 CA ASP A 13 -3.979 5.123 -1.028 1.00 0.00 C ATOM 193 C ASP A 13 -3.303 3.891 -1.635 1.00 0.00 C ATOM 194 O ASP A 13 -2.810 3.927 -2.746 1.00 0.00 O ATOM 195 CB ASP A 13 -3.282 5.489 0.284 1.00 0.00 C ATOM 196 CG ASP A 13 -1.878 6.022 -0.015 1.00 0.00 C ATOM 197 OD1 ASP A 13 -1.010 5.216 -0.305 1.00 0.00 O ATOM 198 OD2 ASP A 13 -1.697 7.226 0.051 1.00 0.00 O ATOM 0 H ASP A 13 -5.714 4.975 0.206 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.905 5.954 -1.730 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.862 6.241 0.819 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.220 4.614 0.932 1.00 0.00 H new ATOM 203 N ASN A 14 -3.266 2.803 -0.915 1.00 0.00 N ATOM 204 CA ASN A 14 -2.610 1.577 -1.453 1.00 0.00 C ATOM 205 C ASN A 14 -3.645 0.701 -2.163 1.00 0.00 C ATOM 206 O ASN A 14 -3.470 -0.493 -2.302 1.00 0.00 O ATOM 207 CB ASN A 14 -1.977 0.792 -0.303 1.00 0.00 C ATOM 208 CG ASN A 14 -0.507 1.192 -0.158 1.00 0.00 C ATOM 209 OD1 ASN A 14 -0.051 2.112 -0.808 1.00 0.00 O ATOM 210 ND2 ASN A 14 0.258 0.537 0.671 1.00 0.00 N ATOM 0 H ASN A 14 -3.661 2.710 0.021 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.838 1.866 -2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.512 0.992 0.625 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.056 -0.278 -0.493 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.239 0.797 0.774 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.125 -0.235 1.217 1.00 0.00 H new ATOM 217 N MET A 15 -4.722 1.282 -2.617 1.00 0.00 N ATOM 218 CA MET A 15 -5.761 0.476 -3.321 1.00 0.00 C ATOM 219 C MET A 15 -5.613 0.663 -4.830 1.00 0.00 C ATOM 220 O MET A 15 -6.573 0.591 -5.571 1.00 0.00 O ATOM 221 CB MET A 15 -7.154 0.941 -2.888 1.00 0.00 C ATOM 222 CG MET A 15 -8.204 -0.039 -3.415 1.00 0.00 C ATOM 223 SD MET A 15 -9.718 0.862 -3.825 1.00 0.00 S ATOM 224 CE MET A 15 -9.142 1.577 -5.383 1.00 0.00 C ATOM 0 H MET A 15 -4.928 2.277 -2.531 1.00 0.00 H new ATOM 0 HA MET A 15 -5.634 -0.576 -3.067 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.208 0.999 -1.801 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.351 1.942 -3.271 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.825 -0.555 -4.297 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.414 -0.802 -2.665 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.922 2.214 -5.801 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.246 2.171 -5.201 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.910 0.777 -6.087 1.00 0.00 H new ATOM 234 N ARG A 16 -4.418 0.902 -5.292 1.00 0.00 N ATOM 235 CA ARG A 16 -4.212 1.093 -6.753 1.00 0.00 C ATOM 236 C ARG A 16 -4.103 -0.270 -7.434 1.00 0.00 C ATOM 237 O ARG A 16 -4.160 -0.379 -8.643 1.00 0.00 O ATOM 238 CB ARG A 16 -2.932 1.896 -6.988 1.00 0.00 C ATOM 239 CG ARG A 16 -3.153 3.346 -6.552 1.00 0.00 C ATOM 240 CD ARG A 16 -1.967 3.810 -5.707 1.00 0.00 C ATOM 241 NE ARG A 16 -0.746 3.863 -6.557 1.00 0.00 N ATOM 242 CZ ARG A 16 -0.797 4.421 -7.736 1.00 0.00 C ATOM 243 NH1 ARG A 16 -1.551 5.467 -7.930 1.00 0.00 N ATOM 244 NH2 ARG A 16 -0.097 3.930 -8.721 1.00 0.00 N ATOM 0 H ARG A 16 -3.576 0.973 -4.721 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.058 1.637 -7.173 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.107 1.458 -6.427 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.655 1.860 -8.042 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.263 3.987 -7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.076 3.428 -5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.171 4.793 -5.282 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.813 3.128 -4.871 1.00 0.00 H new ATOM 0 HE ARG A 16 0.129 3.464 -6.219 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.101 5.849 -7.161 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.591 5.903 -8.851 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.490 3.110 -8.570 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.137 4.366 -9.642 1.00 0.00 H new ATOM 258 N VAL A 17 -3.953 -1.312 -6.666 1.00 0.00 N ATOM 259 CA VAL A 17 -3.846 -2.671 -7.269 1.00 0.00 C ATOM 260 C VAL A 17 -5.232 -3.149 -7.699 1.00 0.00 C ATOM 261 O VAL A 17 -5.370 -4.075 -8.475 1.00 0.00 O ATOM 262 CB VAL A 17 -3.264 -3.647 -6.247 1.00 0.00 C ATOM 263 CG1 VAL A 17 -2.993 -4.993 -6.922 1.00 0.00 C ATOM 264 CG2 VAL A 17 -1.954 -3.082 -5.694 1.00 0.00 C ATOM 0 H VAL A 17 -3.900 -1.283 -5.648 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.190 -2.627 -8.138 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.974 -3.786 -5.432 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.578 -5.689 -6.193 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.925 -5.396 -7.318 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.282 -4.855 -7.737 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.537 -3.777 -4.965 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.244 -2.943 -6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.146 -2.123 -5.213 1.00 0.00 H new ATOM 274 N GLY A 18 -6.258 -2.522 -7.203 1.00 0.00 N ATOM 275 CA GLY A 18 -7.639 -2.935 -7.581 1.00 0.00 C ATOM 276 C GLY A 18 -8.335 -3.574 -6.372 1.00 0.00 C ATOM 277 O GLY A 18 -7.787 -4.463 -5.750 1.00 0.00 O ATOM 0 H GLY A 18 -6.202 -1.740 -6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.207 -2.070 -7.925 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.604 -3.643 -8.409 1.00 0.00 H new