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 -82:sc= 0.0525 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.674 -53.282 65.710 1.00 0.00 N ATOM 8 CA PRO A 2 -107.914 -52.556 66.096 1.00 0.00 C ATOM 9 C PRO A 2 -109.081 -53.510 66.344 1.00 0.00 C ATOM 10 O PRO A 2 -109.716 -53.987 65.403 1.00 0.00 O ATOM 11 CB PRO A 2 -108.209 -51.635 64.902 1.00 0.00 C ATOM 12 CG PRO A 2 -107.130 -51.875 63.887 1.00 0.00 C ATOM 13 CD PRO A 2 -106.004 -52.636 64.583 1.00 0.00 C ATOM 0 HA PRO A 2 -107.783 -52.008 67.029 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.190 -51.852 64.480 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.220 -50.591 65.214 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.517 -52.449 63.045 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.763 -50.930 63.487 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -105.543 -53.366 63.918 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.213 -51.965 64.918 1.00 0.00 H new ATOM 21 N THR A 3 -109.356 -53.782 67.616 1.00 0.00 N ATOM 22 CA THR A 3 -110.447 -54.680 67.975 1.00 0.00 C ATOM 23 C THR A 3 -110.991 -54.336 69.359 1.00 0.00 C ATOM 24 O THR A 3 -111.391 -55.220 70.116 1.00 0.00 O ATOM 25 CB THR A 3 -109.958 -56.129 67.962 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.819 -56.250 68.803 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.586 -56.533 66.535 1.00 0.00 C ATOM 0 H THR A 3 -108.843 -53.397 68.409 1.00 0.00 H new ATOM 0 HA THR A 3 -111.246 -54.561 67.243 1.00 0.00 H new ATOM 0 HB THR A 3 -110.751 -56.783 68.326 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.505 -57.178 68.797 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.238 -57.566 66.528 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.461 -56.441 65.891 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.794 -55.881 66.167 1.00 0.00 H new ATOM 35 N THR A 4 -111.000 -53.047 69.682 1.00 0.00 N ATOM 36 CA THR A 4 -111.487 -52.599 70.980 1.00 0.00 C ATOM 37 C THR A 4 -112.951 -52.183 70.889 1.00 0.00 C ATOM 38 O THR A 4 -113.406 -51.698 69.852 1.00 0.00 O ATOM 39 CB THR A 4 -110.649 -51.417 71.475 1.00 0.00 C ATOM 40 OG1 THR A 4 -110.227 -50.667 70.357 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.415 -51.932 72.218 1.00 0.00 C ATOM 0 H THR A 4 -110.678 -52.299 69.067 1.00 0.00 H new ATOM 0 HA THR A 4 -111.399 -53.426 71.684 1.00 0.00 H new ATOM 0 HB THR A 4 -111.245 -50.801 72.148 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.433 -51.086 69.963 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.822 -51.087 72.568 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.729 -52.534 73.071 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.814 -52.543 71.545 1.00 0.00 H new