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= 0.054 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.421 -53.176 64.376 1.00 0.00 N ATOM 8 CA PRO A 2 -108.546 -52.539 65.112 1.00 0.00 C ATOM 9 C PRO A 2 -109.542 -53.571 65.635 1.00 0.00 C ATOM 10 O PRO A 2 -110.388 -54.065 64.890 1.00 0.00 O ATOM 11 CB PRO A 2 -109.209 -51.617 64.077 1.00 0.00 C ATOM 12 CG PRO A 2 -108.439 -51.769 62.797 1.00 0.00 C ATOM 13 CD PRO A 2 -107.124 -52.468 63.132 1.00 0.00 C ATOM 0 HA PRO A 2 -108.196 -52.001 65.993 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -110.255 -51.888 63.933 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -109.192 -50.581 64.416 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.009 -52.352 62.074 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -108.251 -50.795 62.345 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.822 -53.155 62.342 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.311 -51.753 63.261 1.00 0.00 H new ATOM 21 N THR A 3 -109.435 -53.890 66.921 1.00 0.00 N ATOM 22 CA THR A 3 -110.332 -54.864 67.533 1.00 0.00 C ATOM 23 C THR A 3 -110.484 -54.588 69.025 1.00 0.00 C ATOM 24 O THR A 3 -110.609 -55.513 69.828 1.00 0.00 O ATOM 25 CB THR A 3 -109.788 -56.278 67.326 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.454 -56.346 67.812 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.809 -56.623 65.836 1.00 0.00 C ATOM 0 H THR A 3 -108.742 -53.492 67.555 1.00 0.00 H new ATOM 0 HA THR A 3 -111.309 -54.779 67.058 1.00 0.00 H new ATOM 0 HB THR A 3 -110.410 -56.990 67.869 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.104 -57.252 67.682 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.421 -57.631 65.690 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.833 -56.571 65.465 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.188 -55.913 65.289 1.00 0.00 H new ATOM 35 N THR A 4 -110.473 -53.309 69.390 1.00 0.00 N ATOM 36 CA THR A 4 -110.603 -52.924 70.791 1.00 0.00 C ATOM 37 C THR A 4 -112.054 -52.601 71.126 1.00 0.00 C ATOM 38 O THR A 4 -112.807 -52.125 70.277 1.00 0.00 O ATOM 39 CB THR A 4 -109.726 -51.703 71.079 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.670 -50.904 69.918 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.308 -52.155 71.436 1.00 0.00 C ATOM 0 H THR A 4 -110.376 -52.528 68.741 1.00 0.00 H new ATOM 0 HA THR A 4 -110.278 -53.760 71.410 1.00 0.00 H new ATOM 0 HB THR A 4 -110.147 -51.139 71.912 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.112 -50.117 70.089 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.688 -51.282 71.640 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.341 -52.791 72.320 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.884 -52.714 70.602 1.00 0.00 H new