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+ -147:sc= 0.101 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.038 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0208 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.027 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -3.463 32.940 -25.455 1.00 0.00 N ATOM 8 CA SER A 1 -3.862 32.814 -24.053 1.00 0.00 C ATOM 9 C SER A 1 -2.692 33.095 -23.110 1.00 0.00 C ATOM 10 O SER A 1 -1.560 33.310 -23.549 1.00 0.00 O ATOM 11 CB SER A 1 -4.396 31.410 -23.792 1.00 0.00 C ATOM 12 OG SER A 1 -3.449 30.471 -24.234 1.00 0.00 O ATOM 0 H1 SER A 1 -4.265 33.297 -26.013 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.666 33.603 -25.531 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.175 32.009 -25.819 1.00 0.00 H new ATOM 0 HA SER A 1 -4.641 33.551 -23.860 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.593 31.274 -22.729 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.342 31.264 -24.313 1.00 0.00 H new ATOM 0 HG SER A 1 -3.784 29.565 -24.068 1.00 0.00 H new ATOM 17 N THR A 2 -2.982 33.088 -21.810 1.00 0.00 N ATOM 18 CA THR A 2 -1.971 33.337 -20.786 1.00 0.00 C ATOM 19 C THR A 2 -1.412 32.026 -20.227 1.00 0.00 C ATOM 20 O THR A 2 -1.648 30.949 -20.779 1.00 0.00 O ATOM 21 CB THR A 2 -2.575 34.169 -19.655 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.832 33.636 -19.287 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.791 35.620 -20.024 1.00 0.00 C ATOM 0 H THR A 2 -3.916 32.911 -21.440 1.00 0.00 H new ATOM 0 HA THR A 2 -1.149 33.886 -21.246 1.00 0.00 H new ATOM 0 HB THR A 2 -1.856 34.126 -18.837 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.214 34.171 -18.561 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.222 36.151 -19.175 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.836 36.074 -20.289 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.471 35.682 -20.874 1.00 0.00 H new ATOM 30 N THR A 3 -0.668 32.134 -19.127 1.00 0.00 N ATOM 31 CA THR A 3 -0.066 30.985 -18.472 1.00 0.00 C ATOM 32 C THR A 3 -0.863 30.599 -17.235 1.00 0.00 C ATOM 33 O THR A 3 -1.461 31.456 -16.583 1.00 0.00 O ATOM 34 CB THR A 3 1.365 31.335 -18.082 1.00 0.00 C ATOM 35 OG1 THR A 3 1.391 32.611 -17.464 1.00 0.00 O ATOM 36 CG2 THR A 3 2.296 31.390 -19.271 1.00 0.00 C ATOM 0 H THR A 3 -0.469 33.023 -18.669 1.00 0.00 H new ATOM 0 HA THR A 3 -0.067 30.137 -19.156 1.00 0.00 H new ATOM 0 HB THR A 3 1.704 30.549 -17.407 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.312 32.834 -17.212 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.301 31.643 -18.935 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.313 30.419 -19.765 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.946 32.148 -19.972 1.00 0.00 H new