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 52:sc= 0.0547 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.121 -54.852 65.081 1.00 0.00 N ATOM 8 CA PRO A 2 -108.184 -53.861 65.394 1.00 0.00 C ATOM 9 C PRO A 2 -109.444 -54.528 65.940 1.00 0.00 C ATOM 10 O PRO A 2 -110.254 -55.061 65.181 1.00 0.00 O ATOM 11 CB PRO A 2 -108.471 -53.167 64.053 1.00 0.00 C ATOM 12 CG PRO A 2 -107.564 -53.793 63.034 1.00 0.00 C ATOM 13 CD PRO A 2 -106.493 -54.576 63.789 1.00 0.00 C ATOM 0 HA PRO A 2 -107.866 -53.164 66.170 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.516 -53.293 63.769 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.288 -52.095 64.126 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.127 -54.453 62.374 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.108 -53.028 62.406 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.225 -55.495 63.268 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.577 -53.996 63.903 1.00 0.00 H new ATOM 21 N THR A 3 -109.602 -54.494 67.259 1.00 0.00 N ATOM 22 CA THR A 3 -110.767 -55.099 67.894 1.00 0.00 C ATOM 23 C THR A 3 -111.080 -54.401 69.214 1.00 0.00 C ATOM 24 O THR A 3 -111.516 -55.036 70.175 1.00 0.00 O ATOM 25 CB THR A 3 -110.511 -56.586 68.149 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.310 -56.736 68.894 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.380 -57.319 66.814 1.00 0.00 C ATOM 0 H THR A 3 -108.944 -54.058 67.905 1.00 0.00 H new ATOM 0 HA THR A 3 -111.620 -54.988 67.225 1.00 0.00 H new ATOM 0 HB THR A 3 -111.344 -57.008 68.712 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.145 -57.688 69.060 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.198 -58.378 66.997 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.301 -57.203 66.243 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.548 -56.900 66.249 1.00 0.00 H new ATOM 35 N THR A 4 -110.853 -53.092 69.254 1.00 0.00 N ATOM 36 CA THR A 4 -111.106 -52.320 70.466 1.00 0.00 C ATOM 37 C THR A 4 -112.490 -51.681 70.415 1.00 0.00 C ATOM 38 O THR A 4 -113.260 -51.918 69.484 1.00 0.00 O ATOM 39 CB THR A 4 -110.043 -51.229 70.621 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.595 -50.852 69.338 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.857 -51.770 71.419 1.00 0.00 C ATOM 0 H THR A 4 -110.497 -52.547 68.469 1.00 0.00 H new ATOM 0 HA THR A 4 -111.061 -52.995 71.321 1.00 0.00 H new ATOM 0 HB THR A 4 -110.470 -50.374 71.144 1.00 0.00 H new ATOM 0 HG1 THR A 4 -110.366 -50.633 68.774 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.104 -50.989 71.526 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.196 -52.085 72.406 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.424 -52.622 70.895 1.00 0.00 H new