USER MOD reduce.3.24.130724 H: found=0, std=0, add=27, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 24 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 4 THR OG1 : rot -29:sc= 0.0778 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 21:sc= 0.504 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 2.595 -19.415 8.575 1.00 0.00 N ATOM 36 CA THR A 4 2.408 -18.032 8.155 1.00 0.00 C ATOM 37 C THR A 4 3.646 -17.201 8.478 1.00 0.00 C ATOM 38 O THR A 4 4.206 -17.304 9.570 1.00 0.00 O ATOM 39 CB THR A 4 1.190 -17.430 8.861 1.00 0.00 C ATOM 40 OG1 THR A 4 1.436 -17.414 10.249 1.00 0.00 O ATOM 41 CG2 THR A 4 -0.044 -18.293 8.588 1.00 0.00 C ATOM 0 HA THR A 4 2.246 -18.020 7.077 1.00 0.00 H new ATOM 0 HB THR A 4 1.015 -16.419 8.492 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.039 -18.150 10.483 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.909 -17.861 9.092 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.231 -18.331 7.515 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.128 -19.302 8.962 1.00 0.00 H new ATOM 48 N THR A 5 4.068 -16.379 7.524 1.00 0.00 N ATOM 49 CA THR A 5 5.241 -15.536 7.719 1.00 0.00 C ATOM 50 C THR A 5 4.827 -14.085 7.944 1.00 0.00 C ATOM 51 O THR A 5 3.891 -13.592 7.315 1.00 0.00 O ATOM 52 CB THR A 5 6.157 -15.623 6.495 1.00 0.00 C ATOM 53 OG1 THR A 5 5.446 -15.160 5.368 1.00 0.00 O ATOM 54 CG2 THR A 5 6.567 -17.077 6.256 1.00 0.00 C ATOM 0 H THR A 5 3.619 -16.279 6.614 1.00 0.00 H new ATOM 0 HA THR A 5 5.777 -15.890 8.600 1.00 0.00 H new ATOM 0 HB THR A 5 7.049 -15.018 6.662 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.021 -15.208 4.576 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.219 -17.133 5.384 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.098 -17.454 7.130 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.677 -17.682 6.083 1.00 0.00 H new ATOM 61 N THR A 6 5.531 -13.408 8.845 1.00 0.00 N ATOM 62 CA THR A 6 5.227 -12.013 9.146 1.00 0.00 C ATOM 63 C THR A 6 6.257 -11.090 8.501 1.00 0.00 C ATOM 64 O THR A 6 7.439 -11.421 8.424 1.00 0.00 O ATOM 65 CB THR A 6 5.219 -11.795 10.660 1.00 0.00 C ATOM 66 OG1 THR A 6 6.493 -12.127 11.170 1.00 0.00 O ATOM 67 CG2 THR A 6 4.175 -12.703 11.310 1.00 0.00 C ATOM 0 H THR A 6 6.310 -13.798 9.376 1.00 0.00 H new ATOM 0 HA THR A 6 4.242 -11.779 8.741 1.00 0.00 H new ATOM 0 HB THR A 6 4.978 -10.754 10.878 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.503 -11.990 12.140 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.174 -12.543 12.388 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.189 -12.470 10.908 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.416 -13.745 11.098 1.00 0.00 H new ATOM 74 N THR A 7 5.798 -9.930 8.041 1.00 0.00 N ATOM 75 CA THR A 7 6.689 -8.966 7.405 1.00 0.00 C ATOM 76 C THR A 7 7.059 -7.854 8.383 1.00 0.00 C ATOM 77 O THR A 7 6.189 -7.245 9.003 1.00 0.00 O ATOM 78 CB THR A 7 6.011 -8.361 6.175 1.00 0.00 C ATOM 79 OG1 THR A 7 4.896 -7.606 6.598 1.00 0.00 O ATOM 80 CG2 THR A 7 5.527 -9.477 5.247 1.00 0.00 C ATOM 0 H THR A 7 4.823 -9.636 8.096 1.00 0.00 H new ATOM 0 HA THR A 7 7.598 -9.485 7.100 1.00 0.00 H new ATOM 0 HB THR A 7 6.721 -7.729 5.642 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.999 -7.373 7.544 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.045 -9.040 4.373 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.377 -10.080 4.929 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.813 -10.107 5.777 1.00 0.00 H new