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= 0.00275 USER MOD Single : A 14 ASN : amide:sc= -0.635 K(o=-0.63,f=-5.6!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -7.714 7.516 3.306 1.00 0.00 N ATOM 127 CA ASP A 9 -6.430 8.098 3.776 1.00 0.00 C ATOM 128 C ASP A 9 -5.176 7.372 3.239 1.00 0.00 C ATOM 129 O ASP A 9 -5.091 7.027 2.064 1.00 0.00 O ATOM 130 CB ASP A 9 -6.447 8.088 5.311 1.00 0.00 C ATOM 131 CG ASP A 9 -6.321 6.650 5.821 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.268 5.901 5.660 1.00 0.00 O ATOM 133 OD2 ASP A 9 -5.281 6.324 6.370 1.00 0.00 O ATOM 0 HA ASP A 9 -6.356 9.112 3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.627 8.694 5.697 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.372 8.534 5.677 1.00 0.00 H new ATOM 138 N THR A 10 -4.199 7.221 4.112 1.00 0.00 N ATOM 139 CA THR A 10 -2.854 6.618 3.792 1.00 0.00 C ATOM 140 C THR A 10 -2.994 5.500 2.774 1.00 0.00 C ATOM 141 O THR A 10 -2.984 4.331 3.105 1.00 0.00 O ATOM 142 CB THR A 10 -2.267 6.029 5.078 1.00 0.00 C ATOM 143 OG1 THR A 10 -2.189 7.045 6.068 1.00 0.00 O ATOM 144 CG2 THR A 10 -0.868 5.479 4.796 1.00 0.00 C ATOM 0 H THR A 10 -4.286 7.508 5.087 1.00 0.00 H new ATOM 0 HA THR A 10 -2.208 7.394 3.382 1.00 0.00 H new ATOM 0 HB THR A 10 -2.907 5.222 5.435 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.815 6.670 6.893 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.450 5.060 5.711 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.930 4.700 4.036 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.226 6.284 4.440 1.00 0.00 H new ATOM 152 N PHE A 11 -3.179 5.859 1.538 1.00 0.00 N ATOM 153 CA PHE A 11 -3.386 4.835 0.488 1.00 0.00 C ATOM 154 C PHE A 11 -4.635 4.056 0.842 1.00 0.00 C ATOM 155 O PHE A 11 -4.989 3.091 0.195 1.00 0.00 O ATOM 156 CB PHE A 11 -2.235 3.863 0.447 1.00 0.00 C ATOM 157 CG PHE A 11 -0.964 4.587 0.072 1.00 0.00 C ATOM 158 CD1 PHE A 11 -0.940 5.417 -1.055 1.00 0.00 C ATOM 159 CD2 PHE A 11 0.189 4.429 0.849 1.00 0.00 C ATOM 160 CE1 PHE A 11 0.237 6.090 -1.404 1.00 0.00 C ATOM 161 CE2 PHE A 11 1.367 5.102 0.500 1.00 0.00 C ATOM 162 CZ PHE A 11 1.390 5.932 -0.627 1.00 0.00 C ATOM 0 H PHE A 11 -3.195 6.825 1.210 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.469 5.330 -0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.118 3.384 1.419 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.440 3.073 -0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.830 5.538 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.171 3.788 1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.255 6.731 -2.273 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.257 4.981 1.100 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.298 6.451 -0.897 1.00 0.00 H new ATOM 172 N LEU A 12 -5.329 4.491 1.850 1.00 0.00 N ATOM 173 CA LEU A 12 -6.553 3.830 2.232 1.00 0.00 C ATOM 174 C LEU A 12 -7.501 4.051 1.062 1.00 0.00 C ATOM 175 O LEU A 12 -8.500 3.376 0.910 1.00 0.00 O ATOM 176 CB LEU A 12 -7.022 4.481 3.539 1.00 0.00 C ATOM 177 CG LEU A 12 -7.317 3.385 4.568 1.00 0.00 C ATOM 178 CD1 LEU A 12 -6.191 3.343 5.601 1.00 0.00 C ATOM 179 CD2 LEU A 12 -8.640 3.671 5.278 1.00 0.00 C ATOM 0 H LEU A 12 -5.076 5.296 2.424 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.469 2.760 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.255 5.157 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.915 5.080 3.361 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.387 2.426 4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.399 2.564 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.246 3.128 5.101 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.124 4.307 6.105 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.839 2.885 6.007 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.579 4.632 5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.447 3.700 4.546 1.00 0.00 H new ATOM 191 N ASP A 13 -7.154 4.989 0.191 1.00 0.00 N ATOM 192 CA ASP A 13 -8.003 5.243 -1.019 1.00 0.00 C ATOM 193 C ASP A 13 -7.913 4.040 -1.959 1.00 0.00 C ATOM 194 O ASP A 13 -8.912 3.519 -2.416 1.00 0.00 O ATOM 195 CB ASP A 13 -7.500 6.493 -1.744 1.00 0.00 C ATOM 196 CG ASP A 13 -8.637 7.093 -2.575 1.00 0.00 C ATOM 197 OD1 ASP A 13 -9.287 6.342 -3.284 1.00 0.00 O ATOM 198 OD2 ASP A 13 -8.839 8.292 -2.486 1.00 0.00 O ATOM 0 H ASP A 13 -6.326 5.580 0.272 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.038 5.394 -0.713 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.138 7.225 -1.022 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.659 6.239 -2.389 1.00 0.00 H new ATOM 203 N ASN A 14 -6.722 3.592 -2.251 1.00 0.00 N ATOM 204 CA ASN A 14 -6.564 2.421 -3.158 1.00 0.00 C ATOM 205 C ASN A 14 -5.930 1.262 -2.385 1.00 0.00 C ATOM 206 O ASN A 14 -5.108 0.533 -2.901 1.00 0.00 O ATOM 207 CB ASN A 14 -5.661 2.807 -4.332 1.00 0.00 C ATOM 208 CG ASN A 14 -6.340 3.901 -5.157 1.00 0.00 C ATOM 209 OD1 ASN A 14 -6.854 4.859 -4.614 1.00 0.00 O ATOM 210 ND2 ASN A 14 -6.362 3.801 -6.458 1.00 0.00 N ATOM 0 H ASN A 14 -5.850 3.988 -1.899 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.540 2.116 -3.535 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.698 3.159 -3.964 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.464 1.935 -4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.810 4.526 -7.018 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.931 2.997 -6.915 1.00 0.00 H new ATOM 217 N MET A 15 -6.306 1.091 -1.147 1.00 0.00 N ATOM 218 CA MET A 15 -5.724 -0.018 -0.337 1.00 0.00 C ATOM 219 C MET A 15 -6.400 -0.056 1.039 1.00 0.00 C ATOM 220 O MET A 15 -5.927 0.535 1.989 1.00 0.00 O ATOM 221 CB MET A 15 -4.221 0.220 -0.162 1.00 0.00 C ATOM 222 CG MET A 15 -3.473 -1.104 -0.332 1.00 0.00 C ATOM 223 SD MET A 15 -2.427 -1.397 1.116 1.00 0.00 S ATOM 224 CE MET A 15 -0.846 -0.964 0.350 1.00 0.00 C ATOM 0 H MET A 15 -6.991 1.671 -0.661 1.00 0.00 H new ATOM 0 HA MET A 15 -5.887 -0.968 -0.846 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.869 0.946 -0.895 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.021 0.640 0.824 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.183 -1.922 -0.452 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.863 -1.076 -1.235 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.045 -1.076 1.081 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.659 -1.624 -0.497 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.880 0.069 0.005 1.00 0.00 H new ATOM 234 N ARG A 16 -7.507 -0.743 1.152 1.00 0.00 N ATOM 235 CA ARG A 16 -8.210 -0.812 2.464 1.00 0.00 C ATOM 236 C ARG A 16 -7.792 -2.083 3.209 1.00 0.00 C ATOM 237 O ARG A 16 -8.606 -2.929 3.519 1.00 0.00 O ATOM 238 CB ARG A 16 -9.723 -0.832 2.228 1.00 0.00 C ATOM 239 CG ARG A 16 -10.411 0.083 3.246 1.00 0.00 C ATOM 240 CD ARG A 16 -11.691 -0.586 3.752 1.00 0.00 C ATOM 241 NE ARG A 16 -11.918 -0.212 5.178 1.00 0.00 N ATOM 242 CZ ARG A 16 -12.786 -0.871 5.899 1.00 0.00 C ATOM 243 NH1 ARG A 16 -13.533 -1.789 5.349 1.00 0.00 N ATOM 244 NH2 ARG A 16 -12.907 -0.610 7.172 1.00 0.00 N ATOM 0 H ARG A 16 -7.953 -1.258 0.393 1.00 0.00 H new ATOM 0 HA ARG A 16 -7.944 0.059 3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.948 -0.500 1.214 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.103 -1.849 2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.740 0.285 4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.647 1.043 2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.541 -0.276 3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.610 -1.669 3.658 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.395 0.560 5.591 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -13.440 -1.994 4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -14.210 -2.302 5.914 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.324 0.108 7.603 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.584 -1.124 7.736 1.00 0.00 H new ATOM 258 N VAL A 17 -6.526 -2.220 3.503 1.00 0.00 N ATOM 259 CA VAL A 17 -6.054 -3.433 4.234 1.00 0.00 C ATOM 260 C VAL A 17 -6.229 -4.675 3.357 1.00 0.00 C ATOM 261 O VAL A 17 -6.516 -5.750 3.842 1.00 0.00 O ATOM 262 CB VAL A 17 -6.869 -3.600 5.518 1.00 0.00 C ATOM 263 CG1 VAL A 17 -6.271 -4.729 6.360 1.00 0.00 C ATOM 264 CG2 VAL A 17 -6.834 -2.296 6.319 1.00 0.00 C ATOM 0 H VAL A 17 -5.798 -1.545 3.269 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.998 -3.315 4.479 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.900 -3.843 5.263 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.852 -4.848 7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.295 -5.659 5.792 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.239 -4.486 6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.415 -2.415 7.234 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.802 -2.053 6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.260 -1.490 5.721 1.00 0.00 H new ATOM 274 N GLY A 18 -6.051 -4.542 2.071 1.00 0.00 N ATOM 275 CA GLY A 18 -6.202 -5.724 1.174 1.00 0.00 C ATOM 276 C GLY A 18 -7.677 -5.906 0.801 1.00 0.00 C ATOM 277 O GLY A 18 -8.521 -5.132 1.211 1.00 0.00 O ATOM 0 H GLY A 18 -5.808 -3.669 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.604 -5.588 0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.830 -6.620 1.671 1.00 0.00 H new