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= -0.314 USER MOD Single : A 4 THR OG1 : rot -82:sc= 0.0661 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.925 -54.424 65.313 1.00 0.00 N ATOM 8 CA PRO A 2 -107.954 -53.425 65.704 1.00 0.00 C ATOM 9 C PRO A 2 -109.309 -54.074 65.972 1.00 0.00 C ATOM 10 O PRO A 2 -110.054 -54.386 65.043 1.00 0.00 O ATOM 11 CB PRO A 2 -108.037 -52.469 64.502 1.00 0.00 C ATOM 12 CG PRO A 2 -107.052 -52.960 63.482 1.00 0.00 C ATOM 13 CD PRO A 2 -106.649 -54.380 63.878 1.00 0.00 C ATOM 0 HA PRO A 2 -107.688 -52.917 66.631 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.046 -52.456 64.089 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.803 -51.448 64.804 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.495 -52.951 62.486 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.178 -52.309 63.448 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.227 -55.128 63.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.598 -54.573 63.665 1.00 0.00 H new ATOM 21 N THR A 3 -109.620 -54.277 67.248 1.00 0.00 N ATOM 22 CA THR A 3 -110.888 -54.889 67.627 1.00 0.00 C ATOM 23 C THR A 3 -111.308 -54.433 69.021 1.00 0.00 C ATOM 24 O THR A 3 -111.885 -55.203 69.789 1.00 0.00 O ATOM 25 CB THR A 3 -110.758 -56.414 67.604 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.804 -56.792 66.621 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.113 -57.038 67.269 1.00 0.00 C ATOM 0 H THR A 3 -109.016 -54.029 68.032 1.00 0.00 H new ATOM 0 HA THR A 3 -111.649 -54.578 66.911 1.00 0.00 H new ATOM 0 HB THR A 3 -110.431 -56.766 68.582 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.719 -57.768 66.606 1.00 0.00 H new ATOM 0 HG21 THR A 3 -112.019 -58.124 67.253 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.844 -56.748 68.024 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.443 -56.688 66.291 1.00 0.00 H new ATOM 35 N THR A 4 -111.015 -53.177 69.340 1.00 0.00 N ATOM 36 CA THR A 4 -111.360 -52.632 70.649 1.00 0.00 C ATOM 37 C THR A 4 -112.692 -51.892 70.588 1.00 0.00 C ATOM 38 O THR A 4 -113.032 -51.292 69.568 1.00 0.00 O ATOM 39 CB THR A 4 -110.262 -51.676 71.121 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.648 -51.099 69.989 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.207 -52.447 71.916 1.00 0.00 C ATOM 0 H THR A 4 -110.544 -52.522 68.717 1.00 0.00 H new ATOM 0 HA THR A 4 -111.450 -53.458 71.354 1.00 0.00 H new ATOM 0 HB THR A 4 -110.699 -50.904 71.755 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.977 -51.717 69.630 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.429 -51.760 72.249 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.674 -52.914 72.783 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.765 -53.217 71.283 1.00 0.00 H new