USER MOD reduce.3.24.130724 H: found=0, std=0, add=17, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 4 THR OG1 : rot 92:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.329 22.827 21.749 1.00 0.00 N ATOM 14 CA ASP A 2 36.151 23.909 20.812 1.00 0.00 C ATOM 15 C ASP A 2 35.191 23.536 19.688 1.00 0.00 C ATOM 16 O ASP A 2 35.344 22.553 18.968 1.00 0.00 O ATOM 17 CB ASP A 2 37.512 24.418 20.379 1.00 0.00 C ATOM 18 CG ASP A 2 37.490 25.616 19.433 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.447 25.941 18.835 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.605 26.160 19.286 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.651 24.752 21.289 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.080 24.689 21.269 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.049 23.603 19.894 1.00 0.00 H new ATOM 25 N PRO A 3 34.098 24.275 19.505 1.00 0.00 N ATOM 26 CA PRO A 3 33.146 24.029 18.443 1.00 0.00 C ATOM 27 C PRO A 3 33.753 24.131 17.048 1.00 0.00 C ATOM 28 O PRO A 3 33.123 23.579 16.147 1.00 0.00 O ATOM 29 CB PRO A 3 32.051 25.088 18.535 1.00 0.00 C ATOM 30 CG PRO A 3 32.807 26.251 19.150 1.00 0.00 C ATOM 31 CD PRO A 3 33.703 25.520 20.151 1.00 0.00 C ATOM 0 HA PRO A 3 32.776 23.012 18.575 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.639 25.338 17.557 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.218 24.764 19.159 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.383 26.806 18.410 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.142 26.964 19.636 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.576 26.122 20.405 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.170 25.324 21.081 1.00 0.00 H new ATOM 39 N THR A 4 34.914 24.760 16.834 1.00 0.00 N ATOM 40 CA THR A 4 35.660 24.773 15.596 1.00 0.00 C ATOM 41 C THR A 4 35.968 23.407 15.004 1.00 0.00 C ATOM 42 O THR A 4 36.843 22.725 15.538 1.00 0.00 O ATOM 43 CB THR A 4 36.963 25.555 15.725 1.00 0.00 C ATOM 44 OG1 THR A 4 36.686 26.797 16.334 1.00 0.00 O ATOM 45 CG2 THR A 4 37.759 25.817 14.455 1.00 0.00 C ATOM 0 H THR A 4 35.373 25.300 17.568 1.00 0.00 H new ATOM 0 HA THR A 4 34.980 25.269 14.903 1.00 0.00 H new ATOM 0 HB THR A 4 37.603 24.900 16.316 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.798 26.718 17.304 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.659 26.382 14.699 1.00 0.00 H new ATOM 0 HG22 THR A 4 38.039 24.868 13.999 1.00 0.00 H new ATOM 0 HG23 THR A 4 37.150 26.390 13.756 1.00 0.00 H new