**************************************************************************** File name: 3px7.pdb no. of DNA/RNA chains: 2 [B=2,C=7] no. of nucleotides: 9 no. of atoms: 4726 no. of waters: 140 no. of metals: 3 [Hg=3] **************************************************************************** List of 3 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 RT A.ARG70,C.DT3 2 nts=2 YG A.TYR177,C.DG4 3 nts=6 RGCTTT A.ARG169,C.DG6,C.DC7,C.DT8,B.DT1,B.DT2 **************************************************************************** Nucleotides not involved in stacking interactions nts=1 A C.DA2 **************************************************************************** List of 2 non-loop single-stranded segments 1 nts=2 TT B.DT1,B.DT2 2 nts=7 ATGCGCT C.DA2,C.DT3,C.DG4,C.DC5,C.DG6,C.DC7,C.DT8 **************************************************************************** Secondary structures in dot-bracket notation (dbn) as a whole and per chain >3px7 nts=9 [whole] TT&ATGCGCT ..&....... >3px7-B #1 nts=2 [chain] DNA TT .. >3px7-C #2 nts=7 4.23(0.55) [chain] DNA ATGCGCT ....... **************************************************************************** Summary of structural features of 9 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 . B.DT1 0.006 ~C2'-endo,BI,non-pair-contact,ss-non-loop 2 T . B.DT2 0.006 anti,~C2'-endo,non-pair-contact,ss-non-loop,phosphate 3 A . C.DA2 0.003 anti,~C2'-endo,non-stack,ss-non-loop 4 T . C.DT3 0.004 anti,~C2'-endo,non-pair-contact,ss-non-loop 5 G . C.DG4 0.007 non-pair-contact,ss-non-loop 6 C . C.DC5 0.002 anti,~C3'-endo,BI,non-pair-contact,ss-non-loop,phosphate 7 G . C.DG6 0.010 anti,~C2'-endo,BI,non-pair-contact,ss-non-loop,phosphate 8 C . C.DC7 0.006 anti,~C2'-endo,BI,non-pair-contact,ss-non-loop,phosphate 9 T . C.DT8 0.004 anti,~C2'-endo,non-pair-contact,ss-non-loop,phosphate **************************************************************************** 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