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= -0.308 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0585 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.962 -53.594 66.129 1.00 0.00 N ATOM 8 CA PRO A 2 -108.112 -53.502 65.191 1.00 0.00 C ATOM 9 C PRO A 2 -109.325 -54.278 65.697 1.00 0.00 C ATOM 10 O PRO A 2 -110.128 -54.779 64.909 1.00 0.00 O ATOM 11 CB PRO A 2 -107.588 -54.107 63.879 1.00 0.00 C ATOM 12 CG PRO A 2 -106.163 -54.513 64.122 1.00 0.00 C ATOM 13 CD PRO A 2 -105.935 -54.507 65.632 1.00 0.00 C ATOM 0 HA PRO A 2 -108.453 -52.473 65.075 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.189 -54.967 63.584 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.649 -53.381 63.068 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -105.971 -55.503 63.709 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.478 -53.823 63.628 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.044 -55.504 66.058 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.933 -54.160 65.885 1.00 0.00 H new ATOM 21 N THR A 3 -109.452 -54.374 67.016 1.00 0.00 N ATOM 22 CA THR A 3 -110.571 -55.092 67.616 1.00 0.00 C ATOM 23 C THR A 3 -110.879 -54.540 69.005 1.00 0.00 C ATOM 24 O THR A 3 -111.171 -55.294 69.933 1.00 0.00 O ATOM 25 CB THR A 3 -110.240 -56.583 67.720 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.580 -57.002 66.534 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.532 -57.382 67.898 1.00 0.00 C ATOM 0 H THR A 3 -108.799 -53.967 67.686 1.00 0.00 H new ATOM 0 HA THR A 3 -111.447 -54.958 66.981 1.00 0.00 H new ATOM 0 HB THR A 3 -109.590 -56.754 68.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.366 -57.956 66.599 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.296 -58.444 67.972 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.038 -57.058 68.808 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.185 -57.214 67.041 1.00 0.00 H new ATOM 35 N THR A 4 -110.812 -53.219 69.140 1.00 0.00 N ATOM 36 CA THR A 4 -111.077 -52.578 70.422 1.00 0.00 C ATOM 37 C THR A 4 -112.530 -52.120 70.502 1.00 0.00 C ATOM 38 O THR A 4 -113.325 -52.386 69.601 1.00 0.00 O ATOM 39 CB THR A 4 -110.150 -51.372 70.604 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.844 -50.843 69.333 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.852 -51.815 71.280 1.00 0.00 C ATOM 0 H THR A 4 -110.578 -52.576 68.383 1.00 0.00 H new ATOM 0 HA THR A 4 -110.892 -53.303 71.215 1.00 0.00 H new ATOM 0 HB THR A 4 -110.643 -50.621 71.222 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.252 -50.069 69.435 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.196 -50.954 71.407 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.078 -52.246 72.255 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.355 -52.561 70.660 1.00 0.00 H new