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= -0.391 USER MOD Single : A 4 THR OG1 : rot 51:sc= 0.0762 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.790 -55.001 63.936 1.00 0.00 N ATOM 8 CA PRO A 2 -107.760 -54.459 65.322 1.00 0.00 C ATOM 9 C PRO A 2 -108.863 -55.054 66.192 1.00 0.00 C ATOM 10 O PRO A 2 -109.731 -55.778 65.702 1.00 0.00 O ATOM 11 CB PRO A 2 -107.959 -52.945 65.148 1.00 0.00 C ATOM 12 CG PRO A 2 -108.099 -52.687 63.675 1.00 0.00 C ATOM 13 CD PRO A 2 -107.626 -53.941 62.942 1.00 0.00 C ATOM 0 HA PRO A 2 -106.827 -54.706 65.829 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.846 -52.608 65.684 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.111 -52.395 65.557 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.135 -52.463 63.422 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.504 -51.823 63.379 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -108.221 -54.133 62.049 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.589 -53.850 62.620 1.00 0.00 H new ATOM 21 N THR A 3 -108.823 -54.745 67.483 1.00 0.00 N ATOM 22 CA THR A 3 -109.825 -55.254 68.413 1.00 0.00 C ATOM 23 C THR A 3 -109.987 -54.308 69.598 1.00 0.00 C ATOM 24 O THR A 3 -110.143 -54.747 70.738 1.00 0.00 O ATOM 25 CB THR A 3 -109.414 -56.640 68.915 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.838 -57.377 67.847 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.645 -57.379 69.443 1.00 0.00 C ATOM 0 H THR A 3 -108.113 -54.149 67.908 1.00 0.00 H new ATOM 0 HA THR A 3 -110.778 -55.325 67.888 1.00 0.00 H new ATOM 0 HB THR A 3 -108.685 -56.535 69.718 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.573 -58.264 68.167 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.351 -58.366 69.800 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.085 -56.812 70.263 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.377 -57.486 68.642 1.00 0.00 H new ATOM 35 N THR A 4 -109.949 -53.009 69.322 1.00 0.00 N ATOM 36 CA THR A 4 -110.083 -52.009 70.375 1.00 0.00 C ATOM 37 C THR A 4 -111.531 -51.544 70.492 1.00 0.00 C ATOM 38 O THR A 4 -112.273 -51.540 69.509 1.00 0.00 O ATOM 39 CB THR A 4 -109.182 -50.810 70.074 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.074 -50.666 68.675 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.787 -51.049 70.656 1.00 0.00 C ATOM 0 H THR A 4 -109.827 -52.626 68.385 1.00 0.00 H new ATOM 0 HA THR A 4 -109.782 -52.461 71.320 1.00 0.00 H new ATOM 0 HB THR A 4 -109.610 -49.912 70.519 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.969 -50.664 68.276 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.150 -50.192 70.438 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.861 -51.181 71.735 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.355 -51.945 70.209 1.00 0.00 H new