USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.569 -1.471 0.574 1.00 0.00 N ATOM 164 CA HIS A 12 0.902 -2.811 0.123 1.00 0.00 C ATOM 165 C HIS A 12 2.105 -2.752 -0.820 1.00 0.00 C ATOM 166 O HIS A 12 2.817 -3.741 -0.987 1.00 0.00 O ATOM 167 CB HIS A 12 -0.315 -3.489 -0.510 1.00 0.00 C ATOM 168 CG HIS A 12 -1.277 -4.084 0.490 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.039 -3.311 1.349 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.592 -5.383 0.759 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.775 -4.119 2.097 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.496 -5.404 1.731 1.00 0.00 N ATOM 0 HA HIS A 12 1.185 -3.426 0.977 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.847 -2.760 -1.121 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.029 -4.276 -1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.176 -6.249 0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.473 -3.815 2.862 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.913 -6.242 2.137 1.00 0.00 H new ATOM 180 N LYS A 13 2.295 -1.582 -1.412 1.00 0.00 N ATOM 181 CA LYS A 13 3.400 -1.380 -2.335 1.00 0.00 C ATOM 182 C LYS A 13 4.714 -1.356 -1.552 1.00 0.00 C ATOM 183 O LYS A 13 5.777 -1.628 -2.108 1.00 0.00 O ATOM 184 CB LYS A 13 3.167 -0.129 -3.185 1.00 0.00 C ATOM 185 CG LYS A 13 2.402 -0.471 -4.465 1.00 0.00 C ATOM 186 CD LYS A 13 0.895 -0.305 -4.263 1.00 0.00 C ATOM 187 CE LYS A 13 0.210 0.114 -5.566 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.108 -1.074 -6.391 1.00 0.00 N ATOM 0 H LYS A 13 1.703 -0.764 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 13 3.464 -2.208 -3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.608 0.608 -2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.124 0.326 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.737 0.175 -5.277 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.622 -1.497 -4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.467 -1.242 -3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.708 0.443 -3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.704 0.664 -5.342 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.859 0.788 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.572 -0.771 -7.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.770 -1.583 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.745 -1.703 -5.862 1.00 0.00 H new ATOM 201 N THR A 14 4.598 -1.028 -0.273 1.00 0.00 N ATOM 202 CA THR A 14 5.764 -0.966 0.592 1.00 0.00 C ATOM 203 C THR A 14 6.239 -2.375 0.951 1.00 0.00 C ATOM 204 O THR A 14 7.405 -2.574 1.285 1.00 0.00 O ATOM 205 CB THR A 14 5.402 -0.117 1.812 1.00 0.00 C ATOM 206 OG1 THR A 14 5.229 1.196 1.283 1.00 0.00 O ATOM 207 CG2 THR A 14 6.567 0.028 2.791 1.00 0.00 C ATOM 0 H THR A 14 3.715 -0.803 0.185 1.00 0.00 H new ATOM 0 HA THR A 14 6.606 -0.493 0.087 1.00 0.00 H new ATOM 0 HB THR A 14 4.550 -0.564 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.990 1.812 2.007 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.256 0.639 3.638 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.869 -0.957 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.408 0.506 2.288 1.00 0.00 H new ATOM 215 N ASP A 15 5.309 -3.316 0.870 1.00 0.00 N ATOM 216 CA ASP A 15 5.618 -4.701 1.183 1.00 0.00 C ATOM 217 C ASP A 15 6.422 -5.312 0.033 1.00 0.00 C ATOM 218 O ASP A 15 7.210 -6.232 0.243 1.00 0.00 O ATOM 219 CB ASP A 15 4.340 -5.525 1.355 1.00 0.00 C ATOM 220 CG ASP A 15 3.651 -5.371 2.712 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.595 -4.270 3.279 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.149 -6.457 3.195 1.00 0.00 O ATOM 0 H ASP A 15 4.342 -3.146 0.592 1.00 0.00 H new ATOM 0 HA ASP A 15 6.187 -4.718 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.636 -5.243 0.572 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.581 -6.577 1.204 1.00 0.00 H new ATOM 228 N SER A 16 6.196 -4.774 -1.156 1.00 0.00 N ATOM 229 CA SER A 16 6.889 -5.254 -2.339 1.00 0.00 C ATOM 230 C SER A 16 8.336 -4.757 -2.337 1.00 0.00 C ATOM 231 O SER A 16 9.199 -5.341 -2.988 1.00 0.00 O ATOM 232 CB SER A 16 6.176 -4.806 -3.617 1.00 0.00 C ATOM 233 OG SER A 16 5.919 -5.898 -4.496 1.00 0.00 O ATOM 0 H SER A 16 5.542 -4.010 -1.326 1.00 0.00 H new ATOM 0 HA SER A 16 6.886 -6.344 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.235 -4.321 -3.356 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.786 -4.063 -4.131 1.00 0.00 H new ATOM 0 HG SER A 16 5.462 -5.571 -5.299 1.00 0.00 H new ATOM 239 N PHE A 17 8.556 -3.682 -1.594 1.00 0.00 N ATOM 240 CA PHE A 17 9.883 -3.098 -1.498 1.00 0.00 C ATOM 241 C PHE A 17 10.789 -3.942 -0.599 1.00 0.00 C ATOM 242 O PHE A 17 12.013 -3.879 -0.709 1.00 0.00 O ATOM 243 CB PHE A 17 9.718 -1.710 -0.876 1.00 0.00 C ATOM 244 CG PHE A 17 10.418 -0.592 -1.651 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.045 -0.315 -2.929 1.00 0.00 C ATOM 246 CD2 PHE A 17 11.413 0.123 -1.063 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.694 0.722 -3.649 1.00 0.00 C ATOM 248 CE2 PHE A 17 12.064 1.160 -1.783 1.00 0.00 C ATOM 249 CZ PHE A 17 11.690 1.439 -3.061 1.00 0.00 C ATOM 0 H PHE A 17 7.838 -3.200 -1.053 1.00 0.00 H new ATOM 0 HA PHE A 17 10.340 -3.049 -2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.655 -1.479 -0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.107 -1.731 0.142 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.255 -0.884 -3.396 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.709 -0.097 -0.048 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.397 0.942 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.856 1.727 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.183 2.229 -3.608 1.00 0.00 H new ATOM 259 N VAL A 18 10.153 -4.713 0.271 1.00 0.00 N ATOM 260 CA VAL A 18 10.887 -5.569 1.188 1.00 0.00 C ATOM 261 C VAL A 18 11.585 -6.677 0.397 1.00 0.00 C ATOM 262 O VAL A 18 12.645 -7.156 0.797 1.00 0.00 O ATOM 263 CB VAL A 18 9.945 -6.108 2.266 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.733 -6.695 3.440 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.979 -5.021 2.744 1.00 0.00 C ATOM 0 H VAL A 18 9.138 -4.763 0.360 1.00 0.00 H new ATOM 0 HA VAL A 18 11.661 -5.001 1.704 1.00 0.00 H new ATOM 0 HB VAL A 18 9.355 -6.910 1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.039 -7.071 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.361 -7.512 3.085 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.361 -5.920 3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.321 -5.431 3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.546 -4.188 3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.382 -4.669 1.903 1.00 0.00 H new ATOM 275 N GLY A 19 10.964 -7.051 -0.712 1.00 0.00 N ATOM 276 CA GLY A 19 11.513 -8.093 -1.563 1.00 0.00 C ATOM 277 C GLY A 19 12.554 -7.521 -2.527 1.00 0.00 C ATOM 278 O GLY A 19 13.153 -8.259 -3.309 1.00 0.00 O ATOM 0 H GLY A 19 10.085 -6.651 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.969 -8.868 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.710 -8.567 -2.128 1.00 0.00 H new ATOM 282 N LEU A 20 12.737 -6.212 -2.442 1.00 0.00 N ATOM 283 CA LEU A 20 13.694 -5.533 -3.298 1.00 0.00 C ATOM 284 C LEU A 20 15.059 -5.504 -2.607 1.00 0.00 C ATOM 285 O LEU A 20 16.091 -5.391 -3.267 1.00 0.00 O ATOM 286 CB LEU A 20 13.175 -4.148 -3.690 1.00 0.00 C ATOM 287 CG LEU A 20 12.931 -3.922 -5.184 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.751 -4.761 -5.679 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.745 -2.434 -5.490 1.00 0.00 C ATOM 0 H LEU A 20 12.238 -5.603 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 20 13.820 -6.078 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.241 -3.968 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.889 -3.402 -3.342 1.00 0.00 H new ATOM 0 HG LEU A 20 13.814 -4.255 -5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.599 -4.582 -6.743 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.962 -5.818 -5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.851 -4.482 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.573 -2.301 -6.558 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.888 -2.053 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.641 -1.887 -5.196 1.00 0.00 H new ATOM 301 N MET A 21 15.021 -5.609 -1.287 1.00 0.00 N ATOM 302 CA MET A 21 16.242 -5.597 -0.498 1.00 0.00 C ATOM 303 C MET A 21 17.037 -6.888 -0.701 1.00 0.00 C ATOM 304 O MET A 21 17.487 -7.177 -1.808 1.00 0.00 O ATOM 305 CB MET A 21 15.892 -5.438 0.982 1.00 0.00 C ATOM 306 CG MET A 21 15.382 -4.026 1.277 1.00 0.00 C ATOM 307 SD MET A 21 16.602 -3.119 2.212 1.00 0.00 S ATOM 308 CE MET A 21 16.893 -1.754 1.099 1.00 0.00 C ATOM 0 H MET A 21 14.163 -5.703 -0.743 1.00 0.00 H new ATOM 0 HA MET A 21 16.857 -4.759 -0.826 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.132 -6.168 1.260 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.772 -5.645 1.592 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.167 -3.506 0.344 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.448 -4.077 1.836 1.00 0.00 H new ATOM 0 HE1 MET A 21 17.636 -1.084 1.531 1.00 0.00 H new ATOM 0 HE2 MET A 21 17.259 -2.134 0.145 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.962 -1.209 0.940 1.00 0.00 H new