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 180:sc= 0.0843 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.248 22.839 21.889 1.00 0.00 N ATOM 14 CA ASP A 2 35.991 24.028 21.056 1.00 0.00 C ATOM 15 C ASP A 2 34.974 23.688 19.947 1.00 0.00 C ATOM 16 O ASP A 2 34.934 22.538 19.524 1.00 0.00 O ATOM 17 CB ASP A 2 37.299 24.502 20.404 1.00 0.00 C ATOM 18 CG ASP A 2 37.678 25.878 20.943 1.00 0.00 C ATOM 19 OD1 ASP A 2 37.978 25.968 22.122 1.00 0.00 O ATOM 20 OD2 ASP A 2 37.663 26.820 20.168 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.589 24.817 21.691 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.097 23.789 20.609 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.181 24.546 19.321 1.00 0.00 H new ATOM 25 N PRO A 3 34.170 24.622 19.429 1.00 0.00 N ATOM 26 CA PRO A 3 33.210 24.286 18.331 1.00 0.00 C ATOM 27 C PRO A 3 33.953 23.973 17.050 1.00 0.00 C ATOM 28 O PRO A 3 33.585 23.026 16.341 1.00 0.00 O ATOM 29 CB PRO A 3 32.349 25.546 18.171 1.00 0.00 C ATOM 30 CG PRO A 3 33.167 26.666 18.720 1.00 0.00 C ATOM 31 CD PRO A 3 34.076 26.057 19.795 1.00 0.00 C ATOM 0 HA PRO A 3 32.610 23.405 18.559 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.100 25.720 17.124 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.407 25.448 18.711 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.758 27.136 17.934 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.528 27.440 19.145 1.00 0.00 H new ATOM 0 HD2 PRO A 3 35.058 26.531 19.800 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.654 26.186 20.792 1.00 0.00 H new ATOM 39 N THR A 4 34.998 24.790 16.804 1.00 0.00 N ATOM 40 CA THR A 4 35.877 24.695 15.633 1.00 0.00 C ATOM 41 C THR A 4 35.972 23.229 15.085 1.00 0.00 C ATOM 42 O THR A 4 36.735 22.415 15.646 1.00 0.00 O ATOM 43 CB THR A 4 37.274 25.248 16.029 1.00 0.00 C ATOM 44 OG1 THR A 4 37.090 26.350 16.905 1.00 0.00 O ATOM 45 CG2 THR A 4 38.055 25.732 14.788 1.00 0.00 C ATOM 0 H THR A 4 35.255 25.551 17.433 1.00 0.00 H new ATOM 0 HA THR A 4 35.460 25.289 14.820 1.00 0.00 H new ATOM 0 HB THR A 4 37.842 24.451 16.509 1.00 0.00 H new ATOM 0 HG1 THR A 4 37.963 26.710 17.166 1.00 0.00 H new ATOM 0 HG21 THR A 4 39.028 26.113 15.097 1.00 0.00 H new ATOM 0 HG22 THR A 4 38.194 24.900 14.098 1.00 0.00 H new ATOM 0 HG23 THR A 4 37.495 26.525 14.292 1.00 0.00 H new