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 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.444 22.882 21.937 1.00 0.00 N ATOM 14 CA ASP A 2 36.092 23.973 21.059 1.00 0.00 C ATOM 15 C ASP A 2 35.001 23.575 20.082 1.00 0.00 C ATOM 16 O ASP A 2 34.905 22.411 19.690 1.00 0.00 O ATOM 17 CB ASP A 2 37.424 24.431 20.494 1.00 0.00 C ATOM 18 CG ASP A 2 37.347 25.729 19.700 1.00 0.00 C ATOM 19 OD1 ASP A 2 37.958 26.752 20.091 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.739 25.788 18.614 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.614 24.824 21.544 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.130 24.560 21.314 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.823 23.647 19.851 1.00 0.00 H new ATOM 25 N PRO A 3 34.186 24.519 19.586 1.00 0.00 N ATOM 26 CA PRO A 3 33.255 24.324 18.496 1.00 0.00 C ATOM 27 C PRO A 3 33.837 23.934 17.144 1.00 0.00 C ATOM 28 O PRO A 3 33.209 23.143 16.427 1.00 0.00 O ATOM 29 CB PRO A 3 32.428 25.596 18.482 1.00 0.00 C ATOM 30 CG PRO A 3 32.463 26.070 19.929 1.00 0.00 C ATOM 31 CD PRO A 3 33.894 25.721 20.335 1.00 0.00 C ATOM 0 HA PRO A 3 32.656 23.431 18.675 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.851 26.340 17.807 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.408 25.406 18.148 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.262 27.138 20.015 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.726 25.556 20.546 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.587 26.525 20.086 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.974 25.552 21.409 1.00 0.00 H new ATOM 39 N THR A 4 34.966 24.555 16.811 1.00 0.00 N ATOM 40 CA THR A 4 35.464 24.752 15.465 1.00 0.00 C ATOM 41 C THR A 4 35.858 23.394 14.901 1.00 0.00 C ATOM 42 O THR A 4 36.781 22.816 15.480 1.00 0.00 O ATOM 43 CB THR A 4 36.698 25.646 15.516 1.00 0.00 C ATOM 44 OG1 THR A 4 36.251 26.966 15.705 1.00 0.00 O ATOM 45 CG2 THR A 4 37.610 25.794 14.301 1.00 0.00 C ATOM 0 H THR A 4 35.586 24.953 17.516 1.00 0.00 H new ATOM 0 HA THR A 4 34.701 25.217 14.841 1.00 0.00 H new ATOM 0 HB THR A 4 37.286 25.148 16.287 1.00 0.00 H new ATOM 0 HG1 THR A 4 37.022 27.570 15.744 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.429 26.472 14.541 1.00 0.00 H new ATOM 0 HG22 THR A 4 38.014 24.819 14.028 1.00 0.00 H new ATOM 0 HG23 THR A 4 37.039 26.197 13.464 1.00 0.00 H new