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= -0.367 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0578 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.644 -53.261 64.297 1.00 0.00 N ATOM 8 CA PRO A 2 -107.826 -53.325 65.773 1.00 0.00 C ATOM 9 C PRO A 2 -109.071 -54.119 66.161 1.00 0.00 C ATOM 10 O PRO A 2 -109.870 -54.496 65.305 1.00 0.00 O ATOM 11 CB PRO A 2 -107.960 -51.856 66.206 1.00 0.00 C ATOM 12 CG PRO A 2 -107.852 -51.020 64.965 1.00 0.00 C ATOM 13 CD PRO A 2 -107.294 -51.911 63.857 1.00 0.00 C ATOM 0 HA PRO A 2 -106.994 -53.835 66.259 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.915 -51.686 66.703 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.179 -51.591 66.918 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.828 -50.624 64.684 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.198 -50.165 65.135 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.739 -51.676 62.890 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.216 -51.791 63.749 1.00 0.00 H new ATOM 21 N THR A 3 -109.226 -54.370 67.456 1.00 0.00 N ATOM 22 CA THR A 3 -110.376 -55.120 67.946 1.00 0.00 C ATOM 23 C THR A 3 -110.696 -54.731 69.386 1.00 0.00 C ATOM 24 O THR A 3 -111.038 -55.581 70.208 1.00 0.00 O ATOM 25 CB THR A 3 -110.091 -56.621 67.872 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.217 -56.882 66.783 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.401 -57.383 67.672 1.00 0.00 C ATOM 0 H THR A 3 -108.575 -54.068 68.181 1.00 0.00 H new ATOM 0 HA THR A 3 -111.235 -54.882 67.318 1.00 0.00 H new ATOM 0 HB THR A 3 -109.623 -56.948 68.800 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.032 -57.843 66.735 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.196 -58.452 67.620 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.070 -57.183 68.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.873 -57.058 66.745 1.00 0.00 H new ATOM 35 N THR A 4 -110.583 -53.441 69.685 1.00 0.00 N ATOM 36 CA THR A 4 -110.853 -52.952 71.032 1.00 0.00 C ATOM 37 C THR A 4 -112.289 -52.450 71.141 1.00 0.00 C ATOM 38 O THR A 4 -112.867 -51.972 70.165 1.00 0.00 O ATOM 39 CB THR A 4 -109.887 -51.818 71.380 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.559 -51.125 70.195 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.606 -52.395 71.984 1.00 0.00 C ATOM 0 H THR A 4 -110.308 -52.720 69.018 1.00 0.00 H new ATOM 0 HA THR A 4 -110.713 -53.776 71.732 1.00 0.00 H new ATOM 0 HB THR A 4 -110.356 -51.147 72.099 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.941 -50.394 70.404 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.922 -51.583 72.230 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.849 -52.951 72.889 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.133 -53.063 71.264 1.00 0.00 H new