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+ -109:sc= 0.118 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0127 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0361 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -33.767 -14.748 -35.299 1.00 0.00 N ATOM 8 CA SER A 1 -33.022 -15.993 -35.484 1.00 0.00 C ATOM 9 C SER A 1 -31.520 -15.774 -35.307 1.00 0.00 C ATOM 10 O SER A 1 -31.060 -14.640 -35.154 1.00 0.00 O ATOM 11 CB SER A 1 -33.300 -16.570 -36.870 1.00 0.00 C ATOM 12 OG SER A 1 -32.773 -15.724 -37.874 1.00 0.00 O ATOM 0 H1 SER A 1 -34.297 -14.790 -34.405 1.00 0.00 H new ATOM 0 H2 SER A 1 -33.104 -13.947 -35.271 1.00 0.00 H new ATOM 0 H3 SER A 1 -34.431 -14.620 -36.089 1.00 0.00 H new ATOM 0 HA SER A 1 -33.355 -16.698 -34.723 1.00 0.00 H new ATOM 0 HB2 SER A 1 -32.857 -17.562 -36.953 1.00 0.00 H new ATOM 0 HB3 SER A 1 -34.374 -16.688 -37.013 1.00 0.00 H new ATOM 0 HG SER A 1 -32.958 -16.109 -38.756 1.00 0.00 H new ATOM 17 N THR A 2 -30.763 -16.869 -35.326 1.00 0.00 N ATOM 18 CA THR A 2 -29.313 -16.806 -35.166 1.00 0.00 C ATOM 19 C THR A 2 -28.600 -16.804 -36.525 1.00 0.00 C ATOM 20 O THR A 2 -29.213 -16.520 -37.556 1.00 0.00 O ATOM 21 CB THR A 2 -28.842 -17.980 -34.303 1.00 0.00 C ATOM 22 OG1 THR A 2 -29.446 -19.178 -34.741 1.00 0.00 O ATOM 23 CG2 THR A 2 -29.170 -17.811 -32.836 1.00 0.00 C ATOM 0 H THR A 2 -31.131 -17.812 -35.451 1.00 0.00 H new ATOM 0 HA THR A 2 -29.058 -15.871 -34.667 1.00 0.00 H new ATOM 0 HB THR A 2 -27.758 -18.014 -34.412 1.00 0.00 H new ATOM 0 HG1 THR A 2 -29.137 -19.923 -34.184 1.00 0.00 H new ATOM 0 HG21 THR A 2 -28.809 -18.677 -32.280 1.00 0.00 H new ATOM 0 HG22 THR A 2 -28.688 -16.910 -32.457 1.00 0.00 H new ATOM 0 HG23 THR A 2 -30.249 -17.724 -32.712 1.00 0.00 H new ATOM 30 N THR A 3 -27.302 -17.113 -36.513 1.00 0.00 N ATOM 31 CA THR A 3 -26.490 -17.145 -37.718 1.00 0.00 C ATOM 32 C THR A 3 -26.319 -18.575 -38.195 1.00 0.00 C ATOM 33 O THR A 3 -26.403 -19.514 -37.402 1.00 0.00 O ATOM 34 CB THR A 3 -25.121 -16.548 -37.412 1.00 0.00 C ATOM 35 OG1 THR A 3 -24.649 -17.062 -36.178 1.00 0.00 O ATOM 36 CG2 THR A 3 -25.134 -15.039 -37.300 1.00 0.00 C ATOM 0 H THR A 3 -26.789 -17.348 -35.663 1.00 0.00 H new ATOM 0 HA THR A 3 -26.984 -16.567 -38.499 1.00 0.00 H new ATOM 0 HB THR A 3 -24.477 -16.821 -38.248 1.00 0.00 H new ATOM 0 HG1 THR A 3 -23.768 -16.681 -35.980 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.128 -14.682 -37.081 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.476 -14.607 -38.241 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.808 -14.740 -36.497 1.00 0.00 H new