USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 20 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.103 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.971 -55.781 68.711 1.00 0.00 N ATOM 8 CA PRO A 2 -108.733 -54.632 68.152 1.00 0.00 C ATOM 9 C PRO A 2 -109.799 -54.126 69.121 1.00 0.00 C ATOM 10 O PRO A 2 -110.879 -54.706 69.229 1.00 0.00 O ATOM 11 CB PRO A 2 -109.379 -55.187 66.872 1.00 0.00 C ATOM 12 CG PRO A 2 -108.962 -56.624 66.758 1.00 0.00 C ATOM 13 CD PRO A 2 -107.797 -56.842 67.721 1.00 0.00 C ATOM 0 HA PRO A 2 -108.086 -53.776 67.962 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -110.465 -55.103 66.920 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -109.054 -54.621 65.999 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.793 -57.285 67.005 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -108.663 -56.857 65.736 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.835 -57.830 68.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.836 -56.763 67.213 1.00 0.00 H new ATOM 21 N THR A 3 -109.486 -53.040 69.821 1.00 0.00 N ATOM 22 CA THR A 3 -110.426 -52.465 70.776 1.00 0.00 C ATOM 23 C THR A 3 -110.171 -50.971 70.944 1.00 0.00 C ATOM 24 O THR A 3 -110.089 -50.468 72.065 1.00 0.00 O ATOM 25 CB THR A 3 -110.287 -53.163 72.131 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.929 -53.112 72.550 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.729 -54.621 72.004 1.00 0.00 C ATOM 0 H THR A 3 -108.598 -52.545 69.746 1.00 0.00 H new ATOM 0 HA THR A 3 -111.437 -52.610 70.395 1.00 0.00 H new ATOM 0 HB THR A 3 -110.914 -52.659 72.866 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.838 -53.557 73.418 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.629 -55.117 72.970 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.770 -54.659 71.682 1.00 0.00 H new ATOM 0 HG23 THR A 3 -110.103 -55.128 71.270 1.00 0.00 H new ATOM 35 N THR A 4 -110.046 -50.263 69.825 1.00 0.00 N ATOM 36 CA THR A 4 -109.788 -48.829 69.870 1.00 0.00 C ATOM 37 C THR A 4 -111.096 -48.054 69.761 1.00 0.00 C ATOM 38 O THR A 4 -111.091 -46.844 69.533 1.00 0.00 O ATOM 39 CB THR A 4 -108.866 -48.416 68.719 1.00 0.00 C ATOM 40 OG1 THR A 4 -108.951 -49.377 67.688 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.420 -48.352 69.216 1.00 0.00 C ATOM 0 H THR A 4 -110.118 -50.654 68.886 1.00 0.00 H new ATOM 0 HA THR A 4 -109.306 -48.600 70.820 1.00 0.00 H new ATOM 0 HB THR A 4 -109.170 -47.438 68.346 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.364 -49.116 66.948 1.00 0.00 H new ATOM 0 HG21 THR A 4 -106.766 -48.058 68.395 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.344 -47.621 70.021 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.119 -49.332 69.587 1.00 0.00 H new