USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 16 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 1 SER N :NH3+ -114:sc= 0.0727 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0253 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -23.184 20.743 2.646 1.00 0.00 N ATOM 8 CA SER A 1 -22.160 21.599 2.049 1.00 0.00 C ATOM 9 C SER A 1 -22.712 22.357 0.844 1.00 0.00 C ATOM 10 O SER A 1 -23.744 21.984 0.281 1.00 0.00 O ATOM 11 CB SER A 1 -20.953 20.762 1.619 1.00 0.00 C ATOM 12 OG SER A 1 -21.232 20.078 0.410 1.00 0.00 O ATOM 0 H1 SER A 1 -23.414 21.090 3.599 1.00 0.00 H new ATOM 0 H2 SER A 1 -24.040 20.761 2.055 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.828 19.768 2.709 1.00 0.00 H new ATOM 0 HA SER A 1 -21.849 22.323 2.802 1.00 0.00 H new ATOM 0 HB2 SER A 1 -20.084 21.406 1.487 1.00 0.00 H new ATOM 0 HB3 SER A 1 -20.703 20.045 2.401 1.00 0.00 H new ATOM 0 HG SER A 1 -20.451 19.548 0.146 1.00 0.00 H new ATOM 17 N THR A 2 -22.011 23.417 0.445 1.00 0.00 N ATOM 18 CA THR A 2 -22.421 24.218 -0.705 1.00 0.00 C ATOM 19 C THR A 2 -21.683 23.775 -1.964 1.00 0.00 C ATOM 20 O THR A 2 -20.999 22.749 -1.970 1.00 0.00 O ATOM 21 CB THR A 2 -22.160 25.704 -0.451 1.00 0.00 C ATOM 22 OG1 THR A 2 -20.877 25.886 0.117 1.00 0.00 O ATOM 23 CG2 THR A 2 -23.174 26.345 0.473 1.00 0.00 C ATOM 0 H THR A 2 -21.158 23.740 0.901 1.00 0.00 H new ATOM 0 HA THR A 2 -23.490 24.067 -0.851 1.00 0.00 H new ATOM 0 HB THR A 2 -22.237 26.187 -1.425 1.00 0.00 H new ATOM 0 HG1 THR A 2 -20.721 26.841 0.273 1.00 0.00 H new ATOM 0 HG21 THR A 2 -22.928 27.398 0.609 1.00 0.00 H new ATOM 0 HG22 THR A 2 -24.169 26.258 0.037 1.00 0.00 H new ATOM 0 HG23 THR A 2 -23.156 25.841 1.439 1.00 0.00 H new ATOM 30 N THR A 3 -21.831 24.557 -3.028 1.00 0.00 N ATOM 31 CA THR A 3 -21.196 24.271 -4.295 1.00 0.00 C ATOM 32 C THR A 3 -19.980 25.171 -4.494 1.00 0.00 C ATOM 33 O THR A 3 -19.732 26.079 -3.698 1.00 0.00 O ATOM 34 CB THR A 3 -22.221 24.502 -5.399 1.00 0.00 C ATOM 35 OG1 THR A 3 -22.831 25.759 -5.207 1.00 0.00 O ATOM 36 CG2 THR A 3 -23.334 23.485 -5.402 1.00 0.00 C ATOM 0 H THR A 3 -22.396 25.406 -3.029 1.00 0.00 H new ATOM 0 HA THR A 3 -20.850 23.238 -4.319 1.00 0.00 H new ATOM 0 HB THR A 3 -21.675 24.431 -6.340 1.00 0.00 H new ATOM 0 HG1 THR A 3 -23.490 25.914 -5.915 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.028 23.708 -6.212 1.00 0.00 H new ATOM 0 HG22 THR A 3 -22.916 22.489 -5.546 1.00 0.00 H new ATOM 0 HG23 THR A 3 -23.864 23.522 -4.450 1.00 0.00 H new