**************************************************************************** Note: By default, each nucleotide is identified by chainId.name#. So a common case would be B.A1689, meaning adenosine #1689 on chain B. One-letter base names for modified nucleotides are put in lower case (e.g., 'c' for 5MC). For further information about the output notation, please refer to the DSSR User Manual. Questions and suggestions are *always* welcome on the 3DNA Forum. Command: x3dna-dssr -i=1s47.pdb -o=1s47.out File name: 1s47.pdb no. of DNA/RNA chains: 12 [A=5,B=6,C=6,D=6,E=6,F=6,G=5,H=6,I=6,J=5,K=6,L=5] no. of nucleotides: 68 no. of atoms: 1531 no. of waters: 86 no. of metals: 13 [Na=7,Tl=6] **************************************************************************** List of 54 base pairs nt1 nt2 bp name Saenger LW DSSR 1 A.DT101 D.DT431 T+T -- -- cWH cW+M 2 A.DG102 B.DG212 G+G -- 06-VI cHW cM+W 3 A.DG102 D.DG432 G+G -- 06-VI cWH cW+M 4 A.DG103 B.DG213 G+G -- 06-VI cHW cM+W 5 A.DG103 D.DG433 G+G -- 06-VI cWH cW+M 6 A.DG104 B.DG214 G+G -- 06-VI cHW cM+W 7 A.DG104 D.DG434 G+G -- 06-VI cWH cW+M 8 A.DG105 B.DG215 G+G Metal 06-VI cHW cM+W 9 A.DG105 D.DG435 G+G Metal 06-VI cWH cW+M 10 B.DT211 C.DT321 T+T -- -- cHW cM+W 11 B.DG212 C.DG322 G+G -- 06-VI cHW cM+W 12 B.DG213 C.DG323 G+G -- 06-VI cHW cM+W 13 B.DG214 C.DG324 G+G -- 06-VI cHW cM+W 14 B.DG215 C.DG325 G+G -- 06-VI cHW cM+W 15 C.DG322 D.DG432 G+G -- 06-VI cHW cM+W 16 C.DG323 D.DG433 G+G -- 06-VI cHW cM+W 17 C.DG324 D.DG434 G+G -- 06-VI cHW cM+W 18 C.DG325 D.DG435 G+G -- 06-VI cHW cM+W 19 E.DG582 F.DG692 G+G -- 06-VI cHW cM+W 20 E.DG582 H.DG912 G+G -- 06-VI cWH cW+M 21 E.DG582 I.DT1021 G-T -- -- cSS cm-m 22 E.DG583 F.DG693 G+G -- 06-VI cHW cM+W 23 E.DG583 H.DG913 G+G -- 06-VI cWH cW+M 24 E.DG584 F.DG694 G+G -- 06-VI cHW cM+W 25 E.DG584 H.DG914 G+G -- 06-VI cWH cW+M 26 E.DG585 F.DG695 G+G -- 06-VI cHW cM+W 27 E.DG585 H.DG915 G+G -- 06-VI cWH cW+M 28 F.DG692 G.DG802 G+G -- 06-VI cHW cM+W 29 F.DG692 L.DT1351 G-T -- -- cSS cm-m 30 F.DG693 G.DG803 G+G -- 06-VI cHW cM+W 31 F.DG694 G.DG804 G+G -- 06-VI cHW cM+W 32 F.DG695 G.DG805 G+G -- 06-VI cHW cM+W 33 G.DG802 H.DG912 G+G -- 06-VI cHW cM+W 34 G.DG802 K.DT1241 G-T -- -- cSS cm-m 35 G.DG803 H.DG913 G+G -- 06-VI cHW cM+W 36 G.DG804 H.DG914 G+G -- 06-VI cHW cM+W 37 G.DG805 H.DG915 G+G -- 06-VI cHW cM+W 38 H.DG912 J.DT1131 G-T -- -- cSS cm-m 39 I.DG1022 J.DG1132 G+G -- 06-VI cHW cM+W 40 I.DG1022 L.DG1352 G+G -- 06-VI cWH cW+M 41 I.DG1023 J.DG1133 G+G -- 06-VI cHW cM+W 42 I.DG1023 L.DG1353 G+G -- 06-VI cWH cW+M 43 I.DG1024 J.DG1134 G+G -- 06-VI cHW cM+W 44 I.DG1024 L.DG1354 G+G -- 06-VI cWH cW+M 45 I.DG1025 J.DG1135 G+G -- 06-VI cHW cM+W 46 I.DG1025 L.DG1355 G+G -- 06-VI cWH cW+M 47 J.DG1132 K.DG1242 G+G -- 06-VI cHW cM+W 48 J.DG1133 K.DG1243 G+G -- 06-VI cHW cM+W 49 J.DG1134 K.DG1244 G+G -- 06-VI cHW cM+W 50 J.DG1135 K.DG1245 G+G -- 06-VI cHW cM+W 51 K.DG1242 L.DG1352 G+G -- 06-VI cHW cM+W 52 K.DG1243 L.DG1353 G+G -- 06-VI cHW cM+W 53 K.DG1244 L.DG1354 G+G -- 06-VI cHW cM+W 54 K.DG1245 L.DG1355 G+G -- 06-VI cHW cM+W **************************************************************************** List of 12 multiplets 1 nts=4 GGGG A.DG102,B.DG212,C.DG322,D.DG432 2 nts=4 GGGG A.DG103,B.DG213,C.DG323,D.DG433 3 nts=4 GGGG A.DG104,B.DG214,C.DG324,D.DG434 4 nts=4 GGGG A.DG105,B.DG215,C.DG325,D.DG435 5 nts=4 GGGG E.DG583,F.DG693,G.DG803,H.DG913 6 nts=4 GGGG E.DG584,F.DG694,G.DG804,H.DG914 7 nts=4 GGGG E.DG585,F.DG695,G.DG805,H.DG915 8 nts=4 GGGG I.DG1022,J.DG1132,K.DG1242,L.DG1352 9 nts=4 GGGG I.DG1023,J.DG1133,K.DG1243,L.DG1353 10 nts=4 GGGG I.DG1024,J.DG1134,K.DG1244,L.DG1354 11 nts=4 GGGG I.DG1025,J.DG1135,K.DG1245,L.DG1355 12 nts=8 GGGGTTTT E.DG582,F.DG692,G.DG802,H.DG912,I.DT1021,J.DT1131,K.DT1241,L.DT1351 **************************************************************************** List of 6 helices Note: a helix is defined by base-stacking interactions, regardless of bp type and backbone connectivity, and may contain more than one stem. helix#number[stems-contained] bps=number-of-base-pairs in the helix bp-type: '|' for a canonical WC/wobble pair, '.' otherwise helix-form: classification of a dinucleotide step comprising the bp above the given designation and the bp that follows it. Types include 'A', 'B' or 'Z' for the common A-, B- and Z-form helices, '.' for an unclassified step, and 'x' for a step without a continuous backbone. -------------------------------------------------------------------- helix#1[0] bps=5 parallel strand-1 5'-TGGGG-3' bp-type ..... strand-2 5'-TGGGG-3' helix-form .... 1 A.DT101 D.DT431 T+T -- -- cWH cW+M 2 A.DG102 D.DG432 G+G -- 06-VI cWH cW+M 3 A.DG103 D.DG433 G+G -- 06-VI cWH cW+M 4 A.DG104 D.DG434 G+G -- 06-VI cWH cW+M 5 A.DG105 D.DG435 G+G Metal 06-VI cWH cW+M -------------------------------------------------------------------------- helix#2[0] bps=5 parallel strand-1 5'-TGGGG-3' bp-type ..... strand-2 5'-TGGGG-3' helix-form .... 1 B.DT211 C.DT321 T+T -- -- cHW cM+W 2 B.DG212 C.DG322 G+G -- 06-VI cHW cM+W 3 B.DG213 C.DG323 G+G -- 06-VI cHW cM+W 4 B.DG214 C.DG324 G+G -- 06-VI cHW cM+W 5 B.DG215 C.DG325 G+G -- 06-VI cHW cM+W -------------------------------------------------------------------------- helix#3[0] bps=4 parallel strand-1 5'-GGGG-3' bp-type .... strand-2 5'-GGGG-3' helix-form ... 1 E.DG582 F.DG692 G+G -- 06-VI cHW cM+W 2 E.DG583 F.DG693 G+G -- 06-VI cHW cM+W 3 E.DG584 F.DG694 G+G -- 06-VI cHW cM+W 4 E.DG585 F.DG695 G+G -- 06-VI cHW cM+W -------------------------------------------------------------------------- helix#4[0] bps=4 parallel strand-1 5'-GGGG-3' bp-type .... strand-2 5'-GGGG-3' helix-form ... 1 G.DG802 H.DG912 G+G -- 06-VI cHW cM+W 2 G.DG803 H.DG913 G+G -- 06-VI cHW cM+W 3 G.DG804 H.DG914 G+G -- 06-VI cHW cM+W 4 G.DG805 H.DG915 G+G -- 06-VI cHW cM+W -------------------------------------------------------------------------- helix#5[0] bps=4 parallel strand-1 5'-GGGG-3' bp-type .... strand-2 5'-GGGG-3' helix-form ... 1 I.DG1022 J.DG1132 G+G -- 06-VI cHW cM+W 2 I.DG1023 J.DG1133 G+G -- 06-VI cHW cM+W 3 I.DG1024 J.DG1134 G+G -- 06-VI cHW cM+W 4 I.DG1025 J.DG1135 G+G -- 06-VI cHW cM+W -------------------------------------------------------------------------- helix#6[0] bps=4 parallel strand-1 5'-GGGG-3' bp-type .... strand-2 5'-GGGG-3' helix-form ... 1 K.DG1242 L.DG1352 G+G -- 06-VI cHW cM+W 2 K.DG1243 L.DG1353 G+G -- 06-VI cHW cM+W 3 K.DG1244 L.DG1354 G+G -- 06-VI cHW cM+W 4 K.DG1245 L.DG1355 G+G -- 06-VI cHW cM+W **************************************************************************** List of 12 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 E.DT581,L.DT1351 2 nts=2 TT F.DT691,K.DT1241 3 nts=2 TT G.DT801,J.DT1131 4 nts=2 TT H.DT911,I.DT1021 5 nts=4 GGGG D.DG432,D.DG433,D.DG434,D.DG435 6 nts=5 TGGGG A.DT101,B.DG212,B.DG213,B.DG214,B.DG215 7 nts=5 GGGGT A.DG105,A.DG104,A.DG103,A.DG102,D.DT431 8 nts=6 TGGGGT C.DT321,C.DG322,C.DG323,C.DG324,C.DG325,C.DT326 9 nts=8 GGGGGGGG E.DG585,E.DG584,E.DG583,E.DG582,I.DG1022,I.DG1023,I.DG1024,I.DG1025 10 nts=8 GGGGGGGG G.DG805,G.DG804,G.DG803,G.DG802,K.DG1242,K.DG1243,K.DG1244,K.DG1245 11 nts=8 GGGGGGGG H.DG915,H.DG914,H.DG913,H.DG912,J.DG1132,J.DG1133,J.DG1134,J.DG1135 12 nts=9 TGGGGGGGG F.DT696,F.DG695,F.DG694,F.DG693,F.DG692,L.DG1352,L.DG1353,L.DG1354,L.DG1355 **************************************************************************** Nucleotides not involved in stacking interactions nts=6 TTTTTT B.DT216,D.DT436,E.DT586,H.DT916,I.DT1026,K.DT1246 **************************************************************************** List of 3 atom-base capping interactions dv: vertical distance of the atom above the nucleotide base ----------------------------------------------------------- type atom nt dv 1 phosphate O5'@K.DT1241 F.DT691 3.33 2 sugar O4'@G.DT801 J.DT1131 3.10 3 sugar O4'@G.DG803 K.DT1241 2.96 **************************************************************************** List of 12 non-loop single-stranded segments 1 nts=5 TGGGG A.DT101,A.DG102,A.DG103,A.DG104,A.DG105 2 nts=6 TGGGGT B.DT211,B.DG212,B.DG213,B.DG214,B.DG215,B.DT216 3 nts=6 TGGGGT C.DT321,C.DG322,C.DG323,C.DG324,C.DG325,C.DT326 4 nts=6 TGGGGT D.DT431,D.DG432,D.DG433,D.DG434,D.DG435,D.DT436 5 nts=6 TGGGGT E.DT581,E.DG582,E.DG583,E.DG584,E.DG585,E.DT586 6 nts=6 TGGGGT F.DT691,F.DG692,F.DG693,F.DG694,F.DG695,F.DT696 7 nts=5 TGGGG G.DT801,G.DG802,G.DG803,G.DG804,G.DG805 8 nts=6 TGGGGT H.DT911,H.DG912,H.DG913,H.DG914,H.DG915,H.DT916 9 nts=6 TGGGGT I.DT1021,I.DG1022,I.DG1023,I.DG1024,I.DG1025,I.DT1026 10 nts=5 TGGGG J.DT1131,J.DG1132,J.DG1133,J.DG1134,J.DG1135 11 nts=6 TGGGGT K.DT1241,K.DG1242,K.DG1243,K.DG1244,K.DG1245,K.DT1246 12 nts=5 TGGGG L.DT1351,L.DG1352,L.DG1353,L.DG1354,L.DG1355 **************************************************************************** List of 12 G-tetrads 1 glyco-bond=---- sugar=---- groove=---- planarity=0.152 type=planar nts=4 GGGG A.DG102,D.DG432,C.DG322,B.DG212 2 glyco-bond=---- sugar=---- groove=---- planarity=0.186 type=bowl-2 nts=4 GGGG A.DG103,D.DG433,C.DG323,B.DG213 3 glyco-bond=---- sugar=.--- groove=---- planarity=0.173 type=other nts=4 GGGG A.DG104,D.DG434,C.DG324,B.DG214 4 glyco-bond=---- sugar=---- groove=---- planarity=0.280 type=bowl nts=4 GGGG A.DG105,D.DG435,C.DG325,B.DG215 5 glyco-bond=---- sugar=3333 groove=---- planarity=0.096 type=planar nts=4 GGGG E.DG582,H.DG912,G.DG802,F.DG692 6 glyco-bond=---- sugar=---- groove=---- planarity=0.236 type=other nts=4 GGGG E.DG583,H.DG913,G.DG803,F.DG693 7 glyco-bond=---- sugar=---- groove=---- planarity=0.165 type=other nts=4 GGGG E.DG584,H.DG914,G.DG804,F.DG694 8 glyco-bond=---- sugar=---- groove=---- planarity=0.245 type=bowl nts=4 GGGG E.DG585,H.DG915,G.DG805,F.DG695 9 glyco-bond=---- sugar=---- groove=---- planarity=0.331 type=bowl nts=4 GGGG I.DG1022,L.DG1352,K.DG1242,J.DG1132 10 glyco-bond=---- sugar=---- groove=---- planarity=0.246 type=bowl nts=4 GGGG I.DG1023,L.DG1353,K.DG1243,J.DG1133 11 glyco-bond=---- sugar=---- groove=---- planarity=0.242 type=other nts=4 GGGG I.DG1024,L.DG1354,K.DG1244,J.DG1134 12 glyco-bond=---- sugar=---- groove=---- planarity=0.237 type=other nts=4 GGGG I.DG1025,L.DG1355,K.DG1245,J.DG1135 **************************************************************************** List of 6 splayed-apart dinucleotides 1 D.DG435 D.DT436 angle=150 distance=20.7 ratio=0.96 2 F.DT691 F.DG692 angle=113 distance=16.4 ratio=0.83 3 G.DT801 G.DG802 angle=112 distance=16.8 ratio=0.83 4 H.DG915 H.DT916 angle=140 distance=19.8 ratio=0.94 5 I.DG1025 I.DT1026 angle=153 distance=18.0 ratio=0.97 6 K.DG1245 K.DT1246 angle=144 distance=18.1 ratio=0.95 ---------------------------------------------------------------- Summary of 6 splayed-apart units 1 nts=2 GT D.DG435,D.DT436 2 nts=2 TG F.DT691,F.DG692 3 nts=2 TG G.DT801,G.DG802 4 nts=2 GT H.DG915,H.DT916 5 nts=2 GT I.DG1025,I.DT1026 6 nts=2 GT K.DG1245,K.DT1246 **************************************************************************** Secondary structures in dot-bracket notation (dbn) as a whole and per chain >1s47 nts=68 [whole] TGGGG&TGGGGT&TGGGGT&TGGGGT&TGGGGT&TGGGGT&TGGGG&TGGGGT&TGGGGT&TGGGG&TGGGGT&TGGGG .....&......&......&......&......&......&.....&......&......&.....&......&..... >1s47-A #1 nts=5 3.69(0.06) [chain] DNA TGGGG ..... >1s47-B #2 nts=6 4.63(0.50) [chain] DNA TGGGGT ...... >1s47-C #3 nts=6 3.16(0.11) [chain] DNA TGGGGT ...... >1s47-D #4 nts=6 2.87(0.50) [chain] DNA TGGGGT ...... >1s47-E #5 nts=6 4.98(0.35) [chain] DNA TGGGGT ...... >1s47-F #6 nts=6 3.96(0.38) [chain] DNA TGGGGT ...... >1s47-G #7 nts=5 4.75(0.43) [chain] DNA TGGGG ..... >1s47-H #8 nts=6 1.65(0.64) [chain] DNA TGGGGT ...... >1s47-I #9 nts=6 4.72(0.65) [chain] DNA TGGGGT ...... >1s47-J #10 nts=5 0.65(0.34) [chain] DNA TGGGG ..... >1s47-K #11 nts=6 4.53(0.61) [chain] DNA TGGGGT ...... >1s47-L #12 nts=5 1.74(0.21) [chain] DNA TGGGG ..... **************************************************************************** Summary of structural features of 68 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 . A.DT101 0.004 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,ss-non-loop 2 G . A.DG102 0.026 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 3 G . A.DG103 0.030 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 4 G . A.DG104 0.038 anti,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 5 G . A.DG105 0.018 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 6 T . B.DT211 0.006 anti,~C3'-endo,non-canonical,non-pair-contact,helix-end,ss-non-loop 7 G . B.DG212 0.012 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 8 G . B.DG213 0.019 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 9 G . B.DG214 0.015 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 10 G . B.DG215 0.039 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 11 T . B.DT216 0.003 anti,~C3'-endo,non-stack,ss-non-loop 12 T . C.DT321 0.009 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,ss-non-loop 13 G . C.DG322 0.018 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 14 G . C.DG323 0.038 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 15 G . C.DG324 0.011 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 16 G . C.DG325 0.026 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 17 T . C.DT326 0.008 anti,~C2'-endo,non-pair-contact,ss-non-loop 18 T . D.DT431 0.007 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,ss-non-loop 19 G . D.DG432 0.009 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 20 G . D.DG433 0.029 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 21 G . D.DG434 0.039 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 22 G . D.DG435 0.010 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad,splayed-apart 23 T . D.DT436 0.006 anti,~C2'-endo,non-stack,ss-non-loop,splayed-apart 24 T . E.DT581 0.009 anti,~C2'-endo,non-pair-contact,ss-non-loop 25 G . E.DG582 0.012 anti,~C3'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 26 G . E.DG583 0.022 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 27 G . E.DG584 0.029 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 28 G . E.DG585 0.027 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 29 T . E.DT586 0.004 anti,~C3'-endo,non-stack,ss-non-loop 30 T . F.DT691 0.005 syn,BII,non-pair-contact,ss-non-loop,cap-acceptor,splayed-apart 31 G . F.DG692 0.031 anti,~C3'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad,splayed-apart 32 G . F.DG693 0.011 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 33 G . F.DG694 0.006 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 34 G . F.DG695 0.011 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 35 T . F.DT696 0.014 anti,~C2'-endo,non-pair-contact,ss-non-loop 36 T . G.DT801 0.003 anti,~C2'-endo,non-pair-contact,ss-non-loop,cap-donor,splayed-apart 37 G . G.DG802 0.022 anti,~C3'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad,splayed-apart 38 G . G.DG803 0.052 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad,cap-donor 39 G . G.DG804 0.019 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 40 G . G.DG805 0.011 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 41 T . H.DT911 0.005 anti,BII,non-pair-contact,ss-non-loop 42 G . H.DG912 0.016 anti,~C3'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 43 G . H.DG913 0.024 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 44 G . H.DG914 0.013 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 45 G . H.DG915 0.011 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad,splayed-apart 46 T . H.DT916 0.011 anti,~C3'-endo,non-stack,ss-non-loop,splayed-apart 47 T . I.DT1021 0.010 anti,BII,non-canonical,non-pair-contact,multiplet,ss-non-loop 48 G . I.DG1022 0.029 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 49 G . I.DG1023 0.029 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 50 G . I.DG1024 0.015 anti,~C2'-endo,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 51 G . I.DG1025 0.026 anti,~C2'-endo,BII,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad,splayed-apart 52 T . I.DT1026 0.004 anti,~C3'-endo,non-stack,non-pair-contact,ss-non-loop,splayed-apart 53 T . J.DT1131 0.008 anti,~C2'-endo,BII,non-canonical,non-pair-contact,multiplet,ss-non-loop,cap-acceptor 54 G . J.DG1132 0.012 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 55 G . J.DG1133 0.007 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 56 G . J.DG1134 0.033 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 57 G . J.DG1135 0.015 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 58 T . K.DT1241 0.013 anti,~C2'-endo,BII,non-canonical,non-pair-contact,multiplet,ss-non-loop,cap-donor,cap-acceptor 59 G . K.DG1242 0.018 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 60 G . K.DG1243 0.019 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 61 G . K.DG1244 0.010 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 62 G . K.DG1245 0.019 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad,splayed-apart 63 T . K.DT1246 0.008 anti,non-stack,non-pair-contact,ss-non-loop,splayed-apart 64 T . L.DT1351 0.002 anti,non-canonical,non-pair-contact,multiplet,ss-non-loop 65 G . L.DG1352 0.033 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad 66 G . L.DG1353 0.007 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 67 G . L.DG1354 0.008 anti,~C2'-endo,BI,non-canonical,non-pair-contact,helix,multiplet,ss-non-loop,G-tetrad 68 G . L.DG1355 0.009 anti,~C2'-endo,non-canonical,non-pair-contact,helix-end,multiplet,ss-non-loop,G-tetrad **************************************************************************** List of 10 additional files 1 dssr-pairs.pdb -- an ensemble of base pairs 2 dssr-multiplets.pdb -- an ensemble of multiplets 3 dssr-helices.pdb -- an ensemble of helices (coaxial stacking) 4 dssr-2ndstrs.bpseq -- secondary structure in bpseq format 5 dssr-2ndstrs.ct -- secondary structure in connectivity table format 6 dssr-2ndstrs.dbn -- secondary structure in dot-bracket notation 7 dssr-torsions.txt -- backbone torsion angles and suite names 8 dssr-splays.pdb -- an ensemble of splayed-apart units 9 dssr-stacks.pdb -- an ensemble of base stacks 10 dssr-atom2bases.pdb -- an ensemble of atom-base stacking interactions