USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.83! C(o=-3.8!,f=-4.2!) USER MOD Single : A 17 ASN : amide:sc= -9.27! C(o=-9.3!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.072 -1.069 0.932 1.00 0.00 N ATOM 138 CA GLU A 9 4.051 -1.362 1.924 1.00 0.00 C ATOM 139 C GLU A 9 2.660 -1.310 1.286 1.00 0.00 C ATOM 140 O GLU A 9 1.690 -1.792 1.867 1.00 0.00 O ATOM 141 CB GLU A 9 4.146 -0.400 3.110 1.00 0.00 C ATOM 142 CG GLU A 9 2.795 0.264 3.387 1.00 0.00 C ATOM 143 CD GLU A 9 2.843 1.086 4.677 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.749 1.358 5.216 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.971 1.422 5.095 1.00 0.00 O ATOM 0 HA GLU A 9 4.219 -2.370 2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.478 -0.941 3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.895 0.364 2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.524 0.908 2.551 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.020 -0.499 3.466 1.00 0.00 H new ATOM 153 N ASP A 10 2.610 -0.722 0.100 1.00 0.00 N ATOM 154 CA ASP A 10 1.355 -0.601 -0.623 1.00 0.00 C ATOM 155 C ASP A 10 1.243 -1.743 -1.634 1.00 0.00 C ATOM 156 O ASP A 10 0.191 -1.936 -2.243 1.00 0.00 O ATOM 157 CB ASP A 10 1.287 0.720 -1.391 1.00 0.00 C ATOM 158 CG ASP A 10 -0.052 1.002 -2.075 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.009 1.520 -3.211 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.086 0.693 -1.446 1.00 0.00 O ATOM 0 H ASP A 10 3.418 -0.324 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 10 0.542 -0.638 0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.504 1.536 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.072 0.724 -2.147 1.00 0.00 H new ATOM 166 N LYS A 11 2.340 -2.470 -1.783 1.00 0.00 N ATOM 167 CA LYS A 11 2.378 -3.587 -2.710 1.00 0.00 C ATOM 168 C LYS A 11 2.248 -4.896 -1.930 1.00 0.00 C ATOM 169 O LYS A 11 1.783 -5.901 -2.468 1.00 0.00 O ATOM 170 CB LYS A 11 3.631 -3.514 -3.586 1.00 0.00 C ATOM 171 CG LYS A 11 4.123 -2.072 -3.723 1.00 0.00 C ATOM 172 CD LYS A 11 3.404 -1.354 -4.866 1.00 0.00 C ATOM 173 CE LYS A 11 3.725 0.142 -4.862 1.00 0.00 C ATOM 174 NZ LYS A 11 4.981 0.403 -5.601 1.00 0.00 N ATOM 0 H LYS A 11 3.210 -2.307 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 11 1.534 -3.540 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.418 -4.131 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.413 -3.923 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.954 -1.536 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.198 -2.066 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.702 -1.791 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.328 -1.499 -4.771 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.905 0.697 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.819 0.497 -3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.185 1.423 -5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.763 -0.112 -5.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.878 0.082 -6.585 1.00 0.00 H new ATOM 188 N ILE A 12 2.668 -4.844 -0.675 1.00 0.00 N ATOM 189 CA ILE A 12 2.605 -6.014 0.185 1.00 0.00 C ATOM 190 C ILE A 12 1.286 -5.998 0.963 1.00 0.00 C ATOM 191 O ILE A 12 0.866 -7.023 1.500 1.00 0.00 O ATOM 192 CB ILE A 12 3.844 -6.092 1.078 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.964 -4.846 1.959 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.106 -6.328 0.245 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.999 -4.916 3.143 1.00 0.00 C ATOM 0 H ILE A 12 3.054 -4.010 -0.232 1.00 0.00 H new ATOM 0 HA ILE A 12 2.614 -6.926 -0.412 1.00 0.00 H new ATOM 0 HB ILE A 12 3.732 -6.948 1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.987 -4.752 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.754 -3.956 1.366 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.973 -6.379 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.010 -7.266 -0.303 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.235 -5.507 -0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.105 -4.018 3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.976 -4.986 2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.228 -5.794 3.747 1.00 0.00 H new ATOM 207 N LEU A 13 0.671 -4.826 1.000 1.00 0.00 N ATOM 208 CA LEU A 13 -0.589 -4.664 1.704 1.00 0.00 C ATOM 209 C LEU A 13 -1.746 -4.927 0.737 1.00 0.00 C ATOM 210 O LEU A 13 -2.582 -5.793 0.985 1.00 0.00 O ATOM 211 CB LEU A 13 -0.654 -3.293 2.380 1.00 0.00 C ATOM 212 CG LEU A 13 0.213 -3.118 3.628 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.003 -1.739 4.254 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.038 -4.247 4.631 1.00 0.00 C ATOM 0 H LEU A 13 1.022 -3.979 0.554 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.671 -5.395 2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.363 -2.537 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.691 -3.093 2.651 1.00 0.00 H new ATOM 0 HG LEU A 13 1.259 -3.178 3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.631 -1.642 5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.271 -0.967 3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.043 -1.624 4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.590 -4.100 5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.086 -4.242 4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.203 -5.204 4.169 1.00 0.00 H new ATOM 226 N VAL A 14 -1.755 -4.162 -0.346 1.00 0.00 N ATOM 227 CA VAL A 14 -2.796 -4.303 -1.351 1.00 0.00 C ATOM 228 C VAL A 14 -3.121 -5.786 -1.539 1.00 0.00 C ATOM 229 O VAL A 14 -4.221 -6.135 -1.966 1.00 0.00 O ATOM 230 CB VAL A 14 -2.363 -3.617 -2.648 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.986 -4.305 -3.866 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.712 -2.127 -2.624 1.00 0.00 C ATOM 0 H VAL A 14 -1.059 -3.444 -0.549 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.712 -3.809 -1.026 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.280 -3.706 -2.728 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.662 -3.798 -4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.667 -5.347 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.073 -4.260 -3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.393 -1.664 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.789 -2.007 -2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.202 -1.647 -1.788 1.00 0.00 H new ATOM 242 N GLN A 15 -2.145 -6.620 -1.209 1.00 0.00 N ATOM 243 CA GLN A 15 -2.314 -8.056 -1.336 1.00 0.00 C ATOM 244 C GLN A 15 -3.177 -8.593 -0.192 1.00 0.00 C ATOM 245 O GLN A 15 -4.214 -9.211 -0.428 1.00 0.00 O ATOM 246 CB GLN A 15 -0.959 -8.767 -1.380 1.00 0.00 C ATOM 247 CG GLN A 15 0.183 -7.760 -1.534 1.00 0.00 C ATOM 248 CD GLN A 15 1.450 -8.443 -2.055 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.872 -8.247 -3.182 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.029 -9.252 -1.174 1.00 0.00 N ATOM 0 H GLN A 15 -1.235 -6.327 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.825 -8.259 -2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.818 -9.346 -0.467 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.941 -9.473 -2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.116 -6.968 -2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.389 -7.288 -0.573 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.622 -9.370 -0.246 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.880 -9.754 -1.426 1.00 0.00 H new ATOM 259 N ALA A 16 -2.717 -8.337 1.025 1.00 0.00 N ATOM 260 CA ALA A 16 -3.434 -8.785 2.206 1.00 0.00 C ATOM 261 C ALA A 16 -4.624 -7.858 2.458 1.00 0.00 C ATOM 262 O ALA A 16 -5.466 -8.140 3.309 1.00 0.00 O ATOM 263 CB ALA A 16 -2.474 -8.840 3.395 1.00 0.00 C ATOM 0 H ALA A 16 -1.856 -7.825 1.218 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.827 -9.791 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.012 -9.176 4.282 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.664 -9.536 3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.061 -7.847 3.576 1.00 0.00 H new ATOM 269 N ASN A 17 -4.656 -6.769 1.703 1.00 0.00 N ATOM 270 CA ASN A 17 -5.728 -5.797 1.834 1.00 0.00 C ATOM 271 C ASN A 17 -6.824 -6.113 0.813 1.00 0.00 C ATOM 272 O ASN A 17 -8.002 -5.864 1.065 1.00 0.00 O ATOM 273 CB ASN A 17 -5.223 -4.379 1.562 1.00 0.00 C ATOM 274 CG ASN A 17 -4.267 -3.917 2.663 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.443 -2.879 3.280 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.246 -4.744 2.875 1.00 0.00 N ATOM 0 H ASN A 17 -3.956 -6.539 0.998 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.112 -5.853 2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.715 -4.349 0.598 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.068 -3.694 1.498 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.552 -4.525 3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.158 -5.597 2.323 1.00 0.00 H new ATOM 283 N GLU A 18 -6.396 -6.657 -0.316 1.00 0.00 N ATOM 284 CA GLU A 18 -7.326 -7.009 -1.376 1.00 0.00 C ATOM 285 C GLU A 18 -7.439 -5.865 -2.385 1.00 0.00 C ATOM 286 O GLU A 18 -8.079 -6.011 -3.425 1.00 0.00 O ATOM 287 CB GLU A 18 -8.698 -7.373 -0.803 1.00 0.00 C ATOM 288 CG GLU A 18 -9.694 -6.229 -1.000 1.00 0.00 C ATOM 289 CD GLU A 18 -11.069 -6.596 -0.437 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.768 -5.660 0.007 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.389 -7.805 -0.464 1.00 0.00 O ATOM 0 H GLU A 18 -5.418 -6.863 -0.520 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.941 -7.887 -1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.072 -8.274 -1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.604 -7.600 0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.323 -5.330 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.782 -5.997 -2.061 1.00 0.00 H new