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 80:sc= 0.84 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.450 22.969 21.836 1.00 0.00 N ATOM 14 CA ASP A 2 36.228 24.006 20.846 1.00 0.00 C ATOM 15 C ASP A 2 35.153 23.579 19.864 1.00 0.00 C ATOM 16 O ASP A 2 35.252 22.525 19.240 1.00 0.00 O ATOM 17 CB ASP A 2 37.645 24.194 20.309 1.00 0.00 C ATOM 18 CG ASP A 2 37.699 25.300 19.249 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.785 25.614 18.735 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.654 25.903 18.943 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.822 24.957 21.191 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.317 24.442 21.130 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.000 23.258 19.878 1.00 0.00 H new ATOM 25 N PRO A 3 34.032 24.270 19.660 1.00 0.00 N ATOM 26 CA PRO A 3 33.078 23.943 18.618 1.00 0.00 C ATOM 27 C PRO A 3 33.636 24.040 17.206 1.00 0.00 C ATOM 28 O PRO A 3 33.169 23.387 16.279 1.00 0.00 O ATOM 29 CB PRO A 3 31.907 24.889 18.843 1.00 0.00 C ATOM 30 CG PRO A 3 32.588 26.108 19.462 1.00 0.00 C ATOM 31 CD PRO A 3 33.773 25.572 20.263 1.00 0.00 C ATOM 0 HA PRO A 3 32.784 22.896 18.689 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.399 25.136 17.911 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.159 24.459 19.509 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.922 26.802 18.690 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.898 26.655 20.105 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.639 26.229 20.186 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.534 25.483 21.323 1.00 0.00 H new ATOM 39 N THR A 4 34.707 24.781 16.932 1.00 0.00 N ATOM 40 CA THR A 4 35.359 24.995 15.649 1.00 0.00 C ATOM 41 C THR A 4 35.768 23.622 15.131 1.00 0.00 C ATOM 42 O THR A 4 36.596 22.926 15.710 1.00 0.00 O ATOM 43 CB THR A 4 36.660 25.792 15.679 1.00 0.00 C ATOM 44 OG1 THR A 4 36.465 27.023 16.358 1.00 0.00 O ATOM 45 CG2 THR A 4 37.156 26.080 14.259 1.00 0.00 C ATOM 0 H THR A 4 35.182 25.294 17.675 1.00 0.00 H new ATOM 0 HA THR A 4 34.641 25.556 15.050 1.00 0.00 H new ATOM 0 HB THR A 4 37.406 25.195 16.204 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.491 26.871 17.326 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.084 26.649 14.306 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.333 25.139 13.738 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.404 26.657 13.721 1.00 0.00 H new