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= -0.386 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0698 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.775 -53.751 64.868 1.00 0.00 N ATOM 8 CA PRO A 2 -107.262 -53.658 66.271 1.00 0.00 C ATOM 9 C PRO A 2 -108.603 -54.363 66.459 1.00 0.00 C ATOM 10 O PRO A 2 -109.257 -54.743 65.487 1.00 0.00 O ATOM 11 CB PRO A 2 -107.398 -52.150 66.531 1.00 0.00 C ATOM 12 CG PRO A 2 -106.989 -51.448 65.269 1.00 0.00 C ATOM 13 CD PRO A 2 -106.266 -52.467 64.391 1.00 0.00 C ATOM 0 HA PRO A 2 -106.579 -54.146 66.966 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.424 -51.896 66.798 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.766 -51.844 67.365 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.862 -51.048 64.753 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.337 -50.604 65.494 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.487 -52.315 63.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.184 -52.397 64.503 1.00 0.00 H new ATOM 21 N THR A 3 -109.005 -54.535 67.713 1.00 0.00 N ATOM 22 CA THR A 3 -110.269 -55.196 68.016 1.00 0.00 C ATOM 23 C THR A 3 -110.818 -54.714 69.355 1.00 0.00 C ATOM 24 O THR A 3 -111.322 -55.506 70.151 1.00 0.00 O ATOM 25 CB THR A 3 -110.069 -56.712 68.060 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.137 -57.094 67.057 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.404 -57.413 67.813 1.00 0.00 C ATOM 0 H THR A 3 -108.478 -54.228 68.531 1.00 0.00 H new ATOM 0 HA THR A 3 -110.984 -54.947 67.232 1.00 0.00 H new ATOM 0 HB THR A 3 -109.688 -57.000 69.040 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.006 -58.065 67.085 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.259 -58.493 67.845 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.117 -57.120 68.583 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.789 -57.127 66.834 1.00 0.00 H new ATOM 35 N THR A 4 -110.716 -53.411 69.597 1.00 0.00 N ATOM 36 CA THR A 4 -111.198 -52.836 70.848 1.00 0.00 C ATOM 37 C THR A 4 -112.615 -52.298 70.680 1.00 0.00 C ATOM 38 O THR A 4 -112.980 -51.807 69.611 1.00 0.00 O ATOM 39 CB THR A 4 -110.269 -51.705 71.294 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.705 -51.107 70.147 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.144 -52.270 72.162 1.00 0.00 C ATOM 0 H THR A 4 -110.307 -52.738 68.949 1.00 0.00 H new ATOM 0 HA THR A 4 -111.207 -53.619 71.607 1.00 0.00 H new ATOM 0 HB THR A 4 -110.835 -50.972 71.869 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.108 -50.379 70.418 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.486 -51.460 72.477 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.570 -52.753 73.041 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.573 -53.000 71.588 1.00 0.00 H new