USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -115:sc= -0.317 (180deg=-2.95!) USER MOD Single : A 9 THR OG1 : rot -38:sc= 0.227 USER MOD Single : A 10 SER OG : rot -101:sc= 0.649 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.801 -7.769 3.218 1.00 0.00 N ATOM 2 CA CYS A 1 1.480 -7.381 2.751 1.00 0.00 C ATOM 3 C CYS A 1 1.455 -5.861 2.588 1.00 0.00 C ATOM 4 O CYS A 1 0.703 -5.172 3.277 1.00 0.00 O ATOM 5 CB CYS A 1 0.381 -7.873 3.696 1.00 0.00 C ATOM 6 SG CYS A 1 -1.252 -8.126 2.909 1.00 0.00 S ATOM 0 H1 CYS A 1 2.838 -8.802 3.335 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.516 -7.474 2.523 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.995 -7.310 4.131 1.00 0.00 H new ATOM 0 HA CYS A 1 1.278 -7.851 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.702 -8.813 4.145 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.270 -7.154 4.507 1.00 0.00 H new ATOM 12 N LYS A 2 2.285 -5.383 1.672 1.00 0.00 N ATOM 13 CA LYS A 2 2.366 -3.956 1.409 1.00 0.00 C ATOM 14 C LYS A 2 3.446 -3.697 0.356 1.00 0.00 C ATOM 15 O LYS A 2 4.540 -4.253 0.434 1.00 0.00 O ATOM 16 CB LYS A 2 2.580 -3.182 2.712 1.00 0.00 C ATOM 17 CG LYS A 2 3.991 -2.593 2.775 1.00 0.00 C ATOM 18 CD LYS A 2 4.091 -1.319 1.932 1.00 0.00 C ATOM 19 CE LYS A 2 5.100 -0.341 2.537 1.00 0.00 C ATOM 20 NZ LYS A 2 6.186 -0.057 1.572 1.00 0.00 N ATOM 0 H LYS A 2 2.907 -5.958 1.103 1.00 0.00 H new ATOM 0 HA LYS A 2 1.425 -3.590 0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.844 -2.381 2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.420 -3.844 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.250 -2.370 3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.712 -3.328 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.390 -1.574 0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.112 -0.844 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.597 0.586 2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.518 -0.760 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.086 -0.420 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.975 -0.521 0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.261 0.970 1.426 1.00 0.00 H new ATOM 33 N PHE A 3 3.100 -2.853 -0.604 1.00 0.00 N ATOM 34 CA PHE A 3 4.025 -2.513 -1.672 1.00 0.00 C ATOM 35 C PHE A 3 4.658 -1.141 -1.434 1.00 0.00 C ATOM 36 O PHE A 3 5.881 -1.016 -1.393 1.00 0.00 O ATOM 37 CB PHE A 3 3.215 -2.471 -2.968 1.00 0.00 C ATOM 38 CG PHE A 3 3.471 -3.655 -3.902 1.00 0.00 C ATOM 39 CD1 PHE A 3 2.878 -4.854 -3.658 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.292 -3.508 -4.977 1.00 0.00 C ATOM 41 CE1 PHE A 3 3.116 -5.953 -4.524 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.529 -4.607 -5.843 1.00 0.00 C ATOM 43 CZ PHE A 3 3.937 -5.807 -5.598 1.00 0.00 C ATOM 0 H PHE A 3 2.191 -2.394 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 3 4.827 -3.249 -1.718 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.154 -2.440 -2.720 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.445 -1.547 -3.498 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.226 -4.970 -2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.763 -2.556 -5.171 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.645 -6.905 -4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.180 -4.491 -6.697 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.119 -6.644 -6.256 1.00 0.00 H new ATOM 53 N ALA A 4 3.796 -0.145 -1.281 1.00 0.00 N ATOM 54 CA ALA A 4 4.256 1.213 -1.048 1.00 0.00 C ATOM 55 C ALA A 4 3.058 2.100 -0.707 1.00 0.00 C ATOM 56 O ALA A 4 2.615 2.899 -1.531 1.00 0.00 O ATOM 57 CB ALA A 4 5.018 1.712 -2.277 1.00 0.00 C ATOM 0 H ALA A 4 2.782 -0.252 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 4 4.943 1.246 -0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.363 2.731 -2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.876 1.065 -2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.359 1.696 -3.145 1.00 0.00 H new ATOM 156 N THR A 9 -2.379 -1.028 -1.966 1.00 0.00 N ATOM 157 CA THR A 9 -1.553 -2.169 -1.615 1.00 0.00 C ATOM 158 C THR A 9 -2.426 -3.336 -1.148 1.00 0.00 C ATOM 159 O THR A 9 -3.599 -3.148 -0.829 1.00 0.00 O ATOM 160 CB THR A 9 -0.536 -1.714 -0.565 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.338 -1.303 0.539 1.00 0.00 O ATOM 162 CG2 THR A 9 0.206 -0.443 -0.982 1.00 0.00 C ATOM 0 HA THR A 9 -1.004 -2.539 -2.481 1.00 0.00 H new ATOM 0 HB THR A 9 0.184 -2.512 -0.387 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.139 -0.845 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.915 -0.163 -0.203 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.743 -0.624 -1.913 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.511 0.365 -1.128 1.00 0.00 H new ATOM 170 N SER A 10 -1.820 -4.514 -1.126 1.00 0.00 N ATOM 171 CA SER A 10 -2.529 -5.711 -0.703 1.00 0.00 C ATOM 172 C SER A 10 -3.210 -5.469 0.647 1.00 0.00 C ATOM 173 O SER A 10 -4.433 -5.533 0.749 1.00 0.00 O ATOM 174 CB SER A 10 -1.561 -6.919 -0.644 1.00 0.00 C ATOM 175 OG SER A 10 -2.214 -8.139 -0.276 1.00 0.00 O ATOM 0 H SER A 10 -0.848 -4.666 -1.394 1.00 0.00 H new ATOM 0 HA SER A 10 -3.304 -5.945 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.087 -7.046 -1.617 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.767 -6.707 0.072 1.00 0.00 H new ATOM 0 HG SER A 10 -2.046 -8.327 0.671 1.00 0.00 H new ATOM 181 N CYS A 11 -2.386 -5.194 1.647 1.00 0.00 N ATOM 182 CA CYS A 11 -2.894 -4.942 2.984 1.00 0.00 C ATOM 183 C CYS A 11 -1.727 -4.473 3.860 1.00 0.00 C ATOM 184 O CYS A 11 -0.487 -4.640 3.443 1.00 0.00 O ATOM 185 CB CYS A 11 -3.587 -6.174 3.569 1.00 0.00 C ATOM 186 SG CYS A 11 -2.475 -7.343 4.433 1.00 0.00 S ATOM 0 H CYS A 11 -1.371 -5.140 1.558 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.656 -4.163 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.356 -5.844 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.094 -6.705 2.763 1.00 0.00 H new