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 180:sc= 0.0615 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.856 -53.303 65.781 1.00 0.00 N ATOM 8 CA PRO A 2 -108.057 -53.351 64.904 1.00 0.00 C ATOM 9 C PRO A 2 -109.144 -54.260 65.472 1.00 0.00 C ATOM 10 O PRO A 2 -109.922 -54.854 64.726 1.00 0.00 O ATOM 11 CB PRO A 2 -107.534 -53.896 63.566 1.00 0.00 C ATOM 12 CG PRO A 2 -106.062 -54.132 63.734 1.00 0.00 C ATOM 13 CD PRO A 2 -105.758 -54.094 65.229 1.00 0.00 C ATOM 0 HA PRO A 2 -108.522 -52.370 64.807 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.045 -54.821 63.300 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.721 -53.186 62.761 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -105.777 -55.095 63.309 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.489 -53.369 63.207 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -105.730 -55.096 65.658 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.791 -53.633 65.430 1.00 0.00 H new ATOM 21 N THR A 3 -109.189 -54.364 66.796 1.00 0.00 N ATOM 22 CA THR A 3 -110.184 -55.205 67.453 1.00 0.00 C ATOM 23 C THR A 3 -110.487 -54.681 68.853 1.00 0.00 C ATOM 24 O THR A 3 -110.646 -55.458 69.795 1.00 0.00 O ATOM 25 CB THR A 3 -109.675 -56.644 67.542 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.406 -56.657 68.180 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.547 -57.231 66.135 1.00 0.00 C ATOM 0 H THR A 3 -108.554 -53.881 67.431 1.00 0.00 H new ATOM 0 HA THR A 3 -111.100 -55.181 66.863 1.00 0.00 H new ATOM 0 HB THR A 3 -110.379 -57.243 68.120 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.079 -57.579 68.239 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.184 -58.257 66.200 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.521 -57.221 65.647 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.844 -56.634 65.554 1.00 0.00 H new ATOM 35 N THR A 4 -110.564 -53.361 68.984 1.00 0.00 N ATOM 36 CA THR A 4 -110.838 -52.745 70.276 1.00 0.00 C ATOM 37 C THR A 4 -112.328 -52.456 70.427 1.00 0.00 C ATOM 38 O THR A 4 -113.130 -52.815 69.565 1.00 0.00 O ATOM 39 CB THR A 4 -110.047 -51.442 70.413 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.869 -50.887 69.128 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.673 -51.731 71.021 1.00 0.00 C ATOM 0 H THR A 4 -110.441 -52.701 68.216 1.00 0.00 H new ATOM 0 HA THR A 4 -110.533 -53.439 71.059 1.00 0.00 H new ATOM 0 HB THR A 4 -110.589 -50.750 71.058 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.365 -50.050 69.200 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.114 -50.800 71.116 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.798 -52.181 72.006 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.126 -52.418 70.375 1.00 0.00 H new