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= -0.16 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0733 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.869 -54.461 66.292 1.00 0.00 N ATOM 8 CA PRO A 2 -108.132 -54.852 65.609 1.00 0.00 C ATOM 9 C PRO A 2 -109.210 -55.278 66.603 1.00 0.00 C ATOM 10 O PRO A 2 -110.073 -56.096 66.284 1.00 0.00 O ATOM 11 CB PRO A 2 -107.731 -56.026 64.703 1.00 0.00 C ATOM 12 CG PRO A 2 -106.261 -56.253 64.902 1.00 0.00 C ATOM 13 CD PRO A 2 -105.846 -55.497 66.164 1.00 0.00 C ATOM 0 HA PRO A 2 -108.563 -54.019 65.054 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.297 -56.921 64.959 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.948 -55.799 63.659 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.048 -57.317 65.005 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.698 -55.897 64.039 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -105.826 -56.151 67.036 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.849 -55.067 66.065 1.00 0.00 H new ATOM 21 N THR A 3 -109.154 -54.718 67.807 1.00 0.00 N ATOM 22 CA THR A 3 -110.131 -55.047 68.838 1.00 0.00 C ATOM 23 C THR A 3 -110.288 -53.887 69.816 1.00 0.00 C ATOM 24 O THR A 3 -110.403 -54.093 71.024 1.00 0.00 O ATOM 25 CB THR A 3 -109.686 -56.300 69.597 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.528 -57.374 68.681 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.741 -56.667 70.640 1.00 0.00 C ATOM 0 H THR A 3 -108.448 -54.039 68.091 1.00 0.00 H new ATOM 0 HA THR A 3 -111.091 -55.235 68.357 1.00 0.00 H new ATOM 0 HB THR A 3 -108.737 -56.106 70.097 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.242 -58.177 69.164 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.424 -57.559 71.180 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.861 -55.842 71.342 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.691 -56.862 70.143 1.00 0.00 H new ATOM 35 N THR A 4 -110.293 -52.668 69.286 1.00 0.00 N ATOM 36 CA THR A 4 -110.428 -51.482 70.123 1.00 0.00 C ATOM 37 C THR A 4 -111.885 -51.035 70.188 1.00 0.00 C ATOM 38 O THR A 4 -112.661 -51.281 69.265 1.00 0.00 O ATOM 39 CB THR A 4 -109.569 -50.347 69.563 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.491 -50.490 68.162 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.157 -50.429 70.145 1.00 0.00 C ATOM 0 H THR A 4 -110.206 -52.476 68.288 1.00 0.00 H new ATOM 0 HA THR A 4 -110.091 -51.730 71.129 1.00 0.00 H new ATOM 0 HB THR A 4 -110.015 -49.388 69.827 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.944 -49.767 67.789 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.550 -49.618 69.742 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.205 -50.342 71.230 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.708 -51.386 69.877 1.00 0.00 H new