USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 16 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 SER N :NH3+ -117:sc= 0.103 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0317 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 13.625 19.417 -8.229 1.00 0.00 N ATOM 8 CA SER A 1 14.774 20.039 -8.884 1.00 0.00 C ATOM 9 C SER A 1 15.131 21.374 -8.236 1.00 0.00 C ATOM 10 O SER A 1 14.420 21.861 -7.354 1.00 0.00 O ATOM 11 CB SER A 1 14.483 20.255 -10.368 1.00 0.00 C ATOM 12 OG SER A 1 13.490 21.249 -10.536 1.00 0.00 O ATOM 0 H1 SER A 1 13.915 18.514 -7.803 1.00 0.00 H new ATOM 0 H2 SER A 1 13.264 20.050 -7.487 1.00 0.00 H new ATOM 0 H3 SER A 1 12.877 19.244 -8.931 1.00 0.00 H new ATOM 0 HA SER A 1 15.623 19.364 -8.771 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.396 20.553 -10.885 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.151 19.320 -10.820 1.00 0.00 H new ATOM 0 HG SER A 1 13.315 21.378 -11.492 1.00 0.00 H new ATOM 17 N THR A 2 16.241 21.960 -8.683 1.00 0.00 N ATOM 18 CA THR A 2 16.705 23.241 -8.159 1.00 0.00 C ATOM 19 C THR A 2 16.259 24.404 -9.045 1.00 0.00 C ATOM 20 O THR A 2 15.444 24.236 -9.956 1.00 0.00 O ATOM 21 CB THR A 2 18.228 23.240 -8.038 1.00 0.00 C ATOM 22 OG1 THR A 2 18.802 22.613 -9.167 1.00 0.00 O ATOM 23 CG2 THR A 2 18.734 22.518 -6.808 1.00 0.00 C ATOM 0 H THR A 2 16.837 21.565 -9.410 1.00 0.00 H new ATOM 0 HA THR A 2 16.261 23.376 -7.173 1.00 0.00 H new ATOM 0 HB THR A 2 18.520 24.288 -7.964 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.778 22.618 -9.083 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.823 22.556 -6.786 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.336 22.999 -5.914 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.408 21.478 -6.837 1.00 0.00 H new ATOM 30 N THR A 3 16.802 25.585 -8.759 1.00 0.00 N ATOM 31 CA THR A 3 16.488 26.795 -9.497 1.00 0.00 C ATOM 32 C THR A 3 17.613 27.148 -10.465 1.00 0.00 C ATOM 33 O THR A 3 18.655 26.491 -10.491 1.00 0.00 O ATOM 34 CB THR A 3 16.279 27.933 -8.500 1.00 0.00 C ATOM 35 OG1 THR A 3 17.335 27.941 -7.555 1.00 0.00 O ATOM 36 CG2 THR A 3 14.993 27.799 -7.720 1.00 0.00 C ATOM 0 H THR A 3 17.474 25.725 -8.005 1.00 0.00 H new ATOM 0 HA THR A 3 15.582 26.636 -10.081 1.00 0.00 H new ATOM 0 HB THR A 3 16.245 28.850 -9.088 1.00 0.00 H new ATOM 0 HG1 THR A 3 17.199 28.673 -6.918 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.899 28.636 -7.028 1.00 0.00 H new ATOM 0 HG22 THR A 3 14.148 27.801 -8.409 1.00 0.00 H new ATOM 0 HG23 THR A 3 15.003 26.864 -7.160 1.00 0.00 H new