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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00121 USER MOD Single : A 16 ASN : amide:sc= -0.243 K(o=-0.24,f=-0.86!) USER MOD ----------------------------------------------------------------- ATOM 116 N MET A 10 -1.418 -12.387 -2.201 1.00 0.00 N ATOM 117 CA MET A 10 -2.628 -11.699 -2.653 1.00 0.00 C ATOM 118 C MET A 10 -3.117 -10.686 -1.637 1.00 0.00 C ATOM 119 O MET A 10 -3.788 -9.747 -2.035 1.00 0.00 O ATOM 120 CB MET A 10 -3.770 -12.707 -2.963 1.00 0.00 C ATOM 121 CG MET A 10 -4.882 -12.109 -3.860 1.00 0.00 C ATOM 122 SD MET A 10 -6.031 -13.454 -4.306 1.00 0.00 S ATOM 123 CE MET A 10 -6.897 -12.695 -5.713 1.00 0.00 C ATOM 0 HA MET A 10 -2.358 -11.171 -3.567 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.349 -13.584 -3.453 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.211 -13.047 -2.026 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.411 -11.315 -3.333 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.450 -11.664 -4.756 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.638 -13.393 -6.103 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.395 -11.783 -5.385 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.178 -12.454 -6.496 1.00 0.00 H new ATOM 133 N ASN A 11 -2.801 -10.850 -0.332 1.00 0.00 N ATOM 134 CA ASN A 11 -3.197 -9.849 0.658 1.00 0.00 C ATOM 135 C ASN A 11 -2.178 -8.732 0.724 1.00 0.00 C ATOM 136 O ASN A 11 -2.578 -7.581 0.793 1.00 0.00 O ATOM 137 CB ASN A 11 -3.365 -10.508 2.054 1.00 0.00 C ATOM 138 CG ASN A 11 -4.087 -11.838 1.984 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.586 -12.805 2.538 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.261 -11.938 1.319 1.00 0.00 N ATOM 0 H ASN A 11 -2.287 -11.647 0.043 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.154 -9.425 0.354 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.383 -10.654 2.504 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.917 -9.832 2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.746 -12.834 1.273 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.661 -11.117 0.864 1.00 0.00 H new ATOM 147 N THR A 12 -0.857 -9.034 0.712 1.00 0.00 N ATOM 148 CA THR A 12 0.134 -7.966 0.835 1.00 0.00 C ATOM 149 C THR A 12 0.014 -7.015 -0.331 1.00 0.00 C ATOM 150 O THR A 12 0.081 -5.817 -0.109 1.00 0.00 O ATOM 151 CB THR A 12 1.601 -8.479 0.880 1.00 0.00 C ATOM 152 OG1 THR A 12 1.834 -9.260 -0.304 1.00 0.00 O ATOM 153 CG2 THR A 12 1.892 -9.302 2.163 1.00 0.00 C ATOM 0 H THR A 12 -0.474 -9.975 0.621 1.00 0.00 H new ATOM 0 HA THR A 12 -0.079 -7.473 1.783 1.00 0.00 H new ATOM 0 HB THR A 12 2.281 -7.628 0.910 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.755 -9.594 -0.300 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.928 -9.640 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.723 -8.679 3.041 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.229 -10.166 2.199 1.00 0.00 H new ATOM 161 N ILE A 13 -0.156 -7.503 -1.581 1.00 0.00 N ATOM 162 CA ILE A 13 -0.284 -6.577 -2.707 1.00 0.00 C ATOM 163 C ILE A 13 -1.362 -5.557 -2.420 1.00 0.00 C ATOM 164 O ILE A 13 -1.209 -4.418 -2.830 1.00 0.00 O ATOM 165 CB ILE A 13 -0.532 -7.246 -4.100 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.865 -8.053 -4.174 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.677 -8.142 -4.496 1.00 0.00 C ATOM 168 CD1 ILE A 13 -3.085 -7.228 -4.672 1.00 0.00 C ATOM 0 H ILE A 13 -0.205 -8.493 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 13 0.691 -6.098 -2.793 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.631 -6.433 -4.819 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.723 -8.906 -4.837 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.090 -8.452 -3.185 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.488 -8.600 -5.467 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.579 -7.532 -4.551 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.812 -8.923 -3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.970 -7.864 -4.694 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.257 -6.390 -3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.884 -6.851 -5.675 1.00 0.00 H new ATOM 180 N LEU A 14 -2.469 -5.922 -1.733 1.00 0.00 N ATOM 181 CA LEU A 14 -3.554 -4.961 -1.533 1.00 0.00 C ATOM 182 C LEU A 14 -3.181 -4.083 -0.357 1.00 0.00 C ATOM 183 O LEU A 14 -3.204 -2.871 -0.491 1.00 0.00 O ATOM 184 CB LEU A 14 -4.915 -5.716 -1.403 1.00 0.00 C ATOM 185 CG LEU A 14 -6.154 -4.934 -1.940 1.00 0.00 C ATOM 186 CD1 LEU A 14 -7.367 -5.891 -2.120 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.547 -3.758 -1.009 1.00 0.00 C ATOM 0 H LEU A 14 -2.624 -6.844 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.692 -4.299 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.841 -6.663 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.082 -5.956 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.875 -4.516 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.222 -5.328 -2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.109 -6.676 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.621 -6.340 -1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.414 -3.242 -1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.791 -4.144 -0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.713 -3.061 -0.931 1.00 0.00 H new ATOM 199 N ASP A 15 -2.812 -4.657 0.808 1.00 0.00 N ATOM 200 CA ASP A 15 -2.468 -3.815 1.955 1.00 0.00 C ATOM 201 C ASP A 15 -1.345 -2.860 1.608 1.00 0.00 C ATOM 202 O ASP A 15 -1.471 -1.666 1.831 1.00 0.00 O ATOM 203 CB ASP A 15 -2.039 -4.671 3.179 1.00 0.00 C ATOM 204 CG ASP A 15 -1.767 -3.799 4.378 1.00 0.00 C ATOM 205 OD1 ASP A 15 -0.702 -3.124 4.399 1.00 0.00 O ATOM 206 OD2 ASP A 15 -2.613 -3.780 5.315 1.00 0.00 O ATOM 0 H ASP A 15 -2.748 -5.662 0.970 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.363 -3.248 2.212 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.823 -5.390 3.418 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.146 -5.244 2.931 1.00 0.00 H new ATOM 211 N ASN A 16 -0.224 -3.392 1.073 1.00 0.00 N ATOM 212 CA ASN A 16 0.969 -2.577 0.846 1.00 0.00 C ATOM 213 C ASN A 16 0.872 -1.797 -0.443 1.00 0.00 C ATOM 214 O ASN A 16 1.254 -0.637 -0.435 1.00 0.00 O ATOM 215 CB ASN A 16 2.227 -3.494 0.833 1.00 0.00 C ATOM 216 CG ASN A 16 3.539 -2.748 0.907 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.579 -1.560 0.628 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.644 -3.430 1.285 1.00 0.00 N ATOM 0 H ASN A 16 -0.129 -4.369 0.797 1.00 0.00 H new ATOM 0 HA ASN A 16 1.052 -1.854 1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.167 -4.185 1.674 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.215 -4.095 -0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.543 -2.952 1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.578 -4.422 1.512 1.00 0.00 H new ATOM 225 N LEU A 17 0.386 -2.405 -1.553 1.00 0.00 N ATOM 226 CA LEU A 17 0.434 -1.739 -2.862 1.00 0.00 C ATOM 227 C LEU A 17 -0.930 -1.176 -3.217 1.00 0.00 C ATOM 228 O LEU A 17 -1.433 -1.426 -4.301 1.00 0.00 O ATOM 229 CB LEU A 17 1.029 -2.723 -3.920 1.00 0.00 C ATOM 230 CG LEU A 17 2.002 -2.079 -4.956 1.00 0.00 C ATOM 231 CD1 LEU A 17 2.598 -3.176 -5.882 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.305 -0.987 -5.812 1.00 0.00 C ATOM 0 H LEU A 17 -0.033 -3.335 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 17 1.101 -0.877 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.558 -3.519 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.206 -3.190 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 17 2.802 -1.597 -4.395 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.276 -2.716 -6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.145 -3.902 -5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.792 -3.680 -6.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.021 -0.567 -6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.472 -1.430 -6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.932 -0.197 -5.160 1.00 0.00 H new ATOM 244 N ALA A 18 -1.534 -0.390 -2.297 1.00 0.00 N ATOM 245 CA ALA A 18 -2.807 0.278 -2.592 1.00 0.00 C ATOM 246 C ALA A 18 -3.060 1.376 -1.577 1.00 0.00 C ATOM 247 O ALA A 18 -3.234 2.517 -1.972 1.00 0.00 O ATOM 248 CB ALA A 18 -4.026 -0.681 -2.630 1.00 0.00 C ATOM 0 H ALA A 18 -1.164 -0.209 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.706 0.692 -3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.929 -0.113 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.872 -1.435 -3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.135 -1.169 -1.662 1.00 0.00 H new ATOM 254 N ALA A 19 -3.068 1.061 -0.258 1.00 0.00 N ATOM 255 CA ALA A 19 -3.168 2.124 0.739 1.00 0.00 C ATOM 256 C ALA A 19 -2.013 3.078 0.533 1.00 0.00 C ATOM 257 O ALA A 19 -2.232 4.275 0.608 1.00 0.00 O ATOM 258 CB ALA A 19 -3.130 1.581 2.188 1.00 0.00 C ATOM 0 H ALA A 19 -3.008 0.114 0.117 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.127 2.625 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.208 2.411 2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.964 0.897 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.191 1.052 2.354 1.00 0.00 H new