USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 47 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 1 CYS N :NH3+ 168:sc= 0 (180deg=-0.124) USER MOD Single : A 2 LYS NZ :NH3+ 153:sc= -0.896 (180deg=-1.61!) USER MOD Single : A 9 THR OG1 : rot 92:sc= 0.494 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.770 -4.536 4.614 1.00 0.00 N ATOM 2 CA CYS A 1 3.239 -5.793 4.117 1.00 0.00 C ATOM 3 C CYS A 1 2.701 -5.564 2.705 1.00 0.00 C ATOM 4 O CYS A 1 1.578 -5.957 2.392 1.00 0.00 O ATOM 5 CB CYS A 1 2.169 -6.364 5.051 1.00 0.00 C ATOM 6 SG CYS A 1 1.313 -7.853 4.420 1.00 0.00 S ATOM 0 H1 CYS A 1 3.953 -4.616 5.635 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.657 -4.314 4.119 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.080 -3.777 4.445 1.00 0.00 H new ATOM 0 HA CYS A 1 4.034 -6.538 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.633 -6.607 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.426 -5.590 5.245 1.00 0.00 H new ATOM 12 N LYS A 2 3.527 -4.926 1.888 1.00 0.00 N ATOM 13 CA LYS A 2 3.147 -4.638 0.515 1.00 0.00 C ATOM 14 C LYS A 2 4.114 -3.606 -0.071 1.00 0.00 C ATOM 15 O LYS A 2 4.936 -3.044 0.648 1.00 0.00 O ATOM 16 CB LYS A 2 1.677 -4.216 0.442 1.00 0.00 C ATOM 17 CG LYS A 2 0.827 -5.299 -0.223 1.00 0.00 C ATOM 18 CD LYS A 2 1.202 -5.462 -1.698 1.00 0.00 C ATOM 19 CE LYS A 2 0.840 -4.209 -2.498 1.00 0.00 C ATOM 20 NZ LYS A 2 -0.270 -4.496 -3.434 1.00 0.00 N ATOM 0 H LYS A 2 4.457 -4.601 2.150 1.00 0.00 H new ATOM 0 HA LYS A 2 3.227 -5.535 -0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.301 -4.020 1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.590 -3.285 -0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.966 -6.246 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.229 -5.041 -0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.271 -5.657 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.685 -6.326 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.553 -3.407 -1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.711 -3.860 -3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.801 -3.622 -3.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.115 -4.865 -4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.906 -5.203 -3.012 1.00 0.00 H new ATOM 33 N PHE A 3 3.978 -3.390 -1.371 1.00 0.00 N ATOM 34 CA PHE A 3 4.829 -2.434 -2.061 1.00 0.00 C ATOM 35 C PHE A 3 5.104 -1.212 -1.186 1.00 0.00 C ATOM 36 O PHE A 3 6.249 -0.954 -0.816 1.00 0.00 O ATOM 37 CB PHE A 3 4.074 -1.990 -3.317 1.00 0.00 C ATOM 38 CG PHE A 3 4.779 -2.349 -4.626 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.895 -1.671 -5.006 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.286 -3.345 -5.411 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.548 -2.003 -6.223 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.940 -3.677 -6.629 1.00 0.00 C ATOM 43 CZ PHE A 3 6.056 -2.999 -7.008 1.00 0.00 C ATOM 0 H PHE A 3 3.293 -3.859 -1.964 1.00 0.00 H new ATOM 0 HA PHE A 3 5.787 -2.895 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.084 -2.445 -3.313 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.929 -0.910 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.285 -0.880 -4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.399 -3.883 -5.109 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.434 -1.465 -6.525 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.550 -4.468 -7.253 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.552 -3.252 -7.933 1.00 0.00 H new ATOM 53 N ALA A 4 4.036 -0.488 -0.881 1.00 0.00 N ATOM 54 CA ALA A 4 4.148 0.701 -0.054 1.00 0.00 C ATOM 55 C ALA A 4 2.883 1.548 -0.212 1.00 0.00 C ATOM 56 O ALA A 4 2.435 1.797 -1.330 1.00 0.00 O ATOM 57 CB ALA A 4 5.416 1.470 -0.435 1.00 0.00 C ATOM 0 H ALA A 4 3.089 -0.703 -1.192 1.00 0.00 H new ATOM 0 HA ALA A 4 4.234 0.430 0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.501 2.362 0.185 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.288 0.835 -0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.364 1.761 -1.484 1.00 0.00 H new ATOM 156 N THR A 9 -2.568 -0.985 -1.862 1.00 0.00 N ATOM 157 CA THR A 9 -1.781 -2.052 -1.267 1.00 0.00 C ATOM 158 C THR A 9 -2.697 -3.089 -0.617 1.00 0.00 C ATOM 159 O THR A 9 -3.649 -2.735 0.077 1.00 0.00 O ATOM 160 CB THR A 9 -0.789 -1.419 -0.289 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.614 -0.713 0.634 1.00 0.00 O ATOM 162 CG2 THR A 9 0.061 -0.327 -0.941 1.00 0.00 C ATOM 0 HA THR A 9 -1.213 -2.594 -2.023 1.00 0.00 H new ATOM 0 HB THR A 9 -0.136 -2.192 0.117 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.829 -1.296 1.392 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.748 0.089 -0.203 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.630 -0.754 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.588 0.463 -1.318 1.00 0.00 H new ATOM 170 N SER A 10 -2.377 -4.351 -0.864 1.00 0.00 N ATOM 171 CA SER A 10 -3.160 -5.444 -0.311 1.00 0.00 C ATOM 172 C SER A 10 -3.309 -5.266 1.201 1.00 0.00 C ATOM 173 O SER A 10 -4.422 -5.124 1.706 1.00 0.00 O ATOM 174 CB SER A 10 -2.512 -6.806 -0.664 1.00 0.00 C ATOM 175 OG SER A 10 -3.386 -7.915 -0.429 1.00 0.00 O ATOM 0 H SER A 10 -1.586 -4.641 -1.439 1.00 0.00 H new ATOM 0 HA SER A 10 -4.157 -5.431 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.214 -6.800 -1.712 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.604 -6.934 -0.075 1.00 0.00 H new ATOM 0 HG SER A 10 -2.929 -8.748 -0.669 1.00 0.00 H new ATOM 181 N CYS A 11 -2.174 -5.282 1.883 1.00 0.00 N ATOM 182 CA CYS A 11 -2.164 -5.125 3.327 1.00 0.00 C ATOM 183 C CYS A 11 -2.460 -3.658 3.652 1.00 0.00 C ATOM 184 O CYS A 11 -2.141 -2.718 2.782 1.00 0.00 O ATOM 185 CB CYS A 11 -0.841 -5.589 3.938 1.00 0.00 C ATOM 186 SG CYS A 11 -0.460 -7.362 3.688 1.00 0.00 S ATOM 0 H CYS A 11 -1.253 -5.402 1.461 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.934 -5.757 3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.032 -4.995 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.859 -5.383 5.008 1.00 0.00 H new