**************************************************************************** File name: 1xi1.pdb no. of DNA/RNA chains: 2 [C=3,D=3] no. of nucleotides: 6 no. of atoms: 9693 no. of waters: 235 no. of metals: 2 [Mg=2] **************************************************************************** List of 4 base stacks Note: A stack is an ordered list of nucleotides assembled together via base-stacking interactions, regardless of backbone connectivity. Stacking interactions within a stem are *not* included. 1 nts=2 TT C.DT3,C.DT4 2 nts=2 TY C.DT5,A.TYR148 3 nts=2 TT D.DT3,D.DT4 4 nts=2 TY D.DT5,B.TYR148 **************************************************************************** List of 2 non-loop single-stranded segments 1 nts=3 TTT C.DT3,C.DT4,C.DT5 2 nts=3 TTT D.DT3,D.DT4,D.DT5 **************************************************************************** Secondary structures in dot-bracket notation (dbn) as a whole and per chain >1xi1 nts=6 [whole] TTT&TTT ...&... >1xi1-C #1 nts=3 4.60(0.22) [chain] DNA TTT ... >1xi1-D #2 nts=3 3.14(0.24) [chain] DNA TTT ... **************************************************************************** Summary of structural features of 6 nucleotides Note: the first five columns are: (1) serial number, (2) one-letter shorthand name, (3) dbn, (4) id string, (5) rmsd (~zero) of base ring atoms fitted against those in a standard base reference frame. The sixth (last) column contains a comma-separated list of features whose meanings are mostly self-explanatory, except for: turn: angle C1'(i-1)--C1'(i)--C1'(i+1) < 90 degrees break: no backbone linkage between O3'(i-1) and P(i) 1 T . C.DT3 0.006 anti,~C2'-endo,BI,non-pair-contact,ss-non-loop 2 T . C.DT4 0.005 anti,~C2'-endo,BI,non-pair-contact,ss-non-loop,phosphate 3 T . C.DT5 0.002 anti,~C2'-endo,ss-non-loop,phosphate 4 T . D.DT3 0.009 anti,BI,non-pair-contact,ss-non-loop 5 T . D.DT4 0.014 ~C2'-endo,non-pair-contact,ss-non-loop 6 T . D.DT5 0.002 anti,~C2'-endo,ss-non-loop **************************************************************************** List of 9 additional files 1 dssr-2ndstrs.bpseq -- secondary structure in bpseq format 2 dssr-2ndstrs.ct -- secondary structure in connectivity table format 3 dssr-2ndstrs.dbn -- secondary structure in dot-bracket notation 4 dssr-torsions.txt -- backbone torsion angles and suite names 5 dssr-stacks.pdb -- an ensemble of base stacks 6 dssr-rotmat.txt -- position vector and rotation matrix 7 dssr-viewV.pdb -- vertical view of the principal moment of inertia 8 dssr-viewH.pdb -- horizontal view of the principal moment of inertia 9 dssr-viewT.pdb -- top view of the principal moment of inertia