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+ 134:sc= 0.0556 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00309 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0391 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 30.697 21.833 -17.832 1.00 0.00 N ATOM 8 CA SER A 1 30.976 20.784 -16.853 1.00 0.00 C ATOM 9 C SER A 1 30.598 21.238 -15.449 1.00 0.00 C ATOM 10 O SER A 1 30.680 22.426 -15.127 1.00 0.00 O ATOM 11 CB SER A 1 32.458 20.402 -16.879 1.00 0.00 C ATOM 12 OG SER A 1 33.232 21.406 -16.248 1.00 0.00 O ATOM 0 H1 SER A 1 31.511 21.937 -18.471 1.00 0.00 H new ATOM 0 H2 SER A 1 29.854 21.577 -18.384 1.00 0.00 H new ATOM 0 H3 SER A 1 30.528 22.732 -17.338 1.00 0.00 H new ATOM 0 HA SER A 1 30.375 19.914 -17.120 1.00 0.00 H new ATOM 0 HB2 SER A 1 32.604 19.448 -16.373 1.00 0.00 H new ATOM 0 HB3 SER A 1 32.789 20.271 -17.909 1.00 0.00 H new ATOM 0 HG SER A 1 34.178 21.151 -16.269 1.00 0.00 H new ATOM 17 N THR A 2 30.199 20.287 -14.615 1.00 0.00 N ATOM 18 CA THR A 2 29.827 20.591 -13.237 1.00 0.00 C ATOM 19 C THR A 2 31.006 20.334 -12.288 1.00 0.00 C ATOM 20 O THR A 2 32.159 20.274 -12.722 1.00 0.00 O ATOM 21 CB THR A 2 28.594 19.779 -12.827 1.00 0.00 C ATOM 22 OG1 THR A 2 28.735 18.431 -13.216 1.00 0.00 O ATOM 23 CG2 THR A 2 27.311 20.296 -13.436 1.00 0.00 C ATOM 0 H THR A 2 30.124 19.301 -14.866 1.00 0.00 H new ATOM 0 HA THR A 2 29.572 21.649 -13.169 1.00 0.00 H new ATOM 0 HB THR A 2 28.530 19.875 -11.743 1.00 0.00 H new ATOM 0 HG1 THR A 2 27.939 17.927 -12.945 1.00 0.00 H new ATOM 0 HG21 THR A 2 26.476 19.677 -13.106 1.00 0.00 H new ATOM 0 HG22 THR A 2 27.147 21.326 -13.119 1.00 0.00 H new ATOM 0 HG23 THR A 2 27.383 20.258 -14.523 1.00 0.00 H new ATOM 30 N THR A 3 30.715 20.207 -10.993 1.00 0.00 N ATOM 31 CA THR A 3 31.734 19.982 -9.979 1.00 0.00 C ATOM 32 C THR A 3 31.761 18.527 -9.531 1.00 0.00 C ATOM 33 O THR A 3 30.851 17.755 -9.835 1.00 0.00 O ATOM 34 CB THR A 3 31.430 20.875 -8.781 1.00 0.00 C ATOM 35 OG1 THR A 3 30.037 20.860 -8.530 1.00 0.00 O ATOM 36 CG2 THR A 3 31.830 22.315 -8.994 1.00 0.00 C ATOM 0 H THR A 3 29.766 20.258 -10.622 1.00 0.00 H new ATOM 0 HA THR A 3 32.710 20.220 -10.403 1.00 0.00 H new ATOM 0 HB THR A 3 32.008 20.477 -7.947 1.00 0.00 H new ATOM 0 HG1 THR A 3 29.837 21.432 -7.759 1.00 0.00 H new ATOM 0 HG21 THR A 3 31.586 22.896 -8.104 1.00 0.00 H new ATOM 0 HG22 THR A 3 32.902 22.371 -9.181 1.00 0.00 H new ATOM 0 HG23 THR A 3 31.290 22.720 -9.850 1.00 0.00 H new