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 80:sc= -0.419 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0781 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -111.638 -53.281 64.895 1.00 0.00 N ATOM 8 CA PRO A 2 -111.048 -52.325 65.870 1.00 0.00 C ATOM 9 C PRO A 2 -111.916 -52.169 67.116 1.00 0.00 C ATOM 10 O PRO A 2 -112.935 -51.479 67.091 1.00 0.00 O ATOM 11 CB PRO A 2 -110.957 -50.998 65.099 1.00 0.00 C ATOM 12 CG PRO A 2 -111.501 -51.251 63.724 1.00 0.00 C ATOM 13 CD PRO A 2 -111.574 -52.765 63.529 1.00 0.00 C ATOM 0 HA PRO A 2 -110.080 -52.670 66.234 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -111.530 -50.219 65.603 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -109.925 -50.652 65.048 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -112.488 -50.802 63.614 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -110.859 -50.798 62.969 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -112.451 -53.053 62.949 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -110.701 -53.144 62.997 1.00 0.00 H new ATOM 21 N THR A 3 -111.505 -52.815 68.202 1.00 0.00 N ATOM 22 CA THR A 3 -112.252 -52.741 69.452 1.00 0.00 C ATOM 23 C THR A 3 -111.327 -52.961 70.644 1.00 0.00 C ATOM 24 O THR A 3 -111.722 -53.558 71.646 1.00 0.00 O ATOM 25 CB THR A 3 -113.361 -53.797 69.462 1.00 0.00 C ATOM 26 OG1 THR A 3 -114.005 -53.815 68.196 1.00 0.00 O ATOM 27 CG2 THR A 3 -114.380 -53.460 70.551 1.00 0.00 C ATOM 0 H THR A 3 -110.665 -53.392 68.242 1.00 0.00 H new ATOM 0 HA THR A 3 -112.695 -51.748 69.529 1.00 0.00 H new ATOM 0 HB THR A 3 -112.929 -54.777 69.665 1.00 0.00 H new ATOM 0 HG1 THR A 3 -113.462 -54.327 67.560 1.00 0.00 H new ATOM 0 HG21 THR A 3 -115.169 -54.212 70.557 1.00 0.00 H new ATOM 0 HG22 THR A 3 -113.884 -53.446 71.522 1.00 0.00 H new ATOM 0 HG23 THR A 3 -114.815 -52.480 70.352 1.00 0.00 H new ATOM 35 N THR A 4 -110.096 -52.474 70.528 1.00 0.00 N ATOM 36 CA THR A 4 -109.120 -52.632 71.601 1.00 0.00 C ATOM 37 C THR A 4 -109.102 -51.397 72.495 1.00 0.00 C ATOM 38 O THR A 4 -108.222 -51.245 73.342 1.00 0.00 O ATOM 39 CB THR A 4 -107.726 -52.857 71.009 1.00 0.00 C ATOM 40 OG1 THR A 4 -107.683 -52.276 69.724 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.452 -54.356 70.881 1.00 0.00 C ATOM 0 H THR A 4 -109.752 -51.971 69.710 1.00 0.00 H new ATOM 0 HA THR A 4 -109.404 -53.496 72.201 1.00 0.00 H new ATOM 0 HB THR A 4 -106.976 -52.406 71.659 1.00 0.00 H new ATOM 0 HG1 THR A 4 -106.794 -52.411 69.333 1.00 0.00 H new ATOM 0 HG21 THR A 4 -106.459 -54.510 70.459 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.504 -54.821 71.866 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.198 -54.808 70.227 1.00 0.00 H new