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 94:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.502 23.064 21.907 1.00 0.00 N ATOM 14 CA ASP A 2 36.234 24.090 20.909 1.00 0.00 C ATOM 15 C ASP A 2 35.143 23.575 19.984 1.00 0.00 C ATOM 16 O ASP A 2 35.297 22.538 19.335 1.00 0.00 O ATOM 17 CB ASP A 2 37.502 24.335 20.105 1.00 0.00 C ATOM 18 CG ASP A 2 37.329 25.363 19.003 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.310 26.083 18.859 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.318 25.602 18.272 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.918 25.019 21.384 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.292 24.666 20.779 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.832 23.394 19.665 1.00 0.00 H new ATOM 25 N PRO A 3 34.033 24.274 19.730 1.00 0.00 N ATOM 26 CA PRO A 3 33.101 24.009 18.662 1.00 0.00 C ATOM 27 C PRO A 3 33.637 24.015 17.234 1.00 0.00 C ATOM 28 O PRO A 3 32.998 23.477 16.340 1.00 0.00 O ATOM 29 CB PRO A 3 31.946 25.001 18.823 1.00 0.00 C ATOM 30 CG PRO A 3 32.022 25.386 20.300 1.00 0.00 C ATOM 31 CD PRO A 3 33.517 25.306 20.613 1.00 0.00 C ATOM 0 HA PRO A 3 32.798 22.968 18.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.066 25.868 18.174 1.00 0.00 H new ATOM 0 HB3 PRO A 3 30.987 24.547 18.574 1.00 0.00 H new ATOM 0 HG2 PRO A 3 31.628 26.387 20.475 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.444 24.703 20.923 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.009 26.262 20.433 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.688 25.052 21.659 1.00 0.00 H new ATOM 39 N THR A 4 34.842 24.541 16.997 1.00 0.00 N ATOM 40 CA THR A 4 35.299 24.806 15.647 1.00 0.00 C ATOM 41 C THR A 4 35.829 23.496 15.087 1.00 0.00 C ATOM 42 O THR A 4 36.800 22.941 15.600 1.00 0.00 O ATOM 43 CB THR A 4 36.327 25.929 15.625 1.00 0.00 C ATOM 44 OG1 THR A 4 35.832 26.996 16.390 1.00 0.00 O ATOM 45 CG2 THR A 4 36.687 26.410 14.224 1.00 0.00 C ATOM 0 H THR A 4 35.511 24.788 17.726 1.00 0.00 H new ATOM 0 HA THR A 4 34.484 25.159 15.016 1.00 0.00 H new ATOM 0 HB THR A 4 37.252 25.534 16.045 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.164 26.921 17.309 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.424 27.210 14.292 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.103 25.582 13.650 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.792 26.783 13.726 1.00 0.00 H new