Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~is_rusinov/projects/NucleicSt/1PP8o.out Дата изменения: Tue Sep 29 22:32:47 2009 Дата индексирования: Tue Nov 24 18:47:45 2009 Кодировка:

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This structure has broken O3'[i] to P[i+1] linkages
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3DNA (v1.5, Nov. 2002) by Xiang-Jun Lu at Wilma K. Olson's Lab.
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1. The list of the parameters given below correspond to the 5' to 3' direction
of strand I and 3' to 5' direction of strand II.

2. All angular parameters, except for the phase angle of sugar pseudo-
rotation, are measured in degrees in the range of [-180, +180], and all
displacements are measured in Angstrom units.
****************************************************************************
File name: 1PP8o.pdb
Date and time: Tue Sep 29 22:32:46 2009

Number of base-pairs: 47
Number of atoms: 7268
****************************************************************************
HEADER TRANSCRIPTION/DNA 16-JUN-03 1PP8
TITLE CRYSTAL STRUCTURE OF THE T. VAGINALIS IBP39 INITIATOR
TITLE 2 BINDING DOMAIN (IBD) BOUND TO THE ALPHA-SCS INR ELEMENT
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALPHA-SCS INR;
COMPND 3 CHAIN: E, I, Y, K;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: THE ALPHA-SCS INR PROMOTER ELEMENT, DNA
COMPND 6 SITE;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: ALPHA-SCS INR;
COMPND 9 CHAIN: T, R, J, G;
COMPND 10 ENGINEERED: YES;
COMPND 11 MOL_ID: 3;
COMPND 12 MOLECULE: 39 KDA INITIATOR BINDING PROTEIN;
COMPND 13 CHAIN: U, P, F, V, M, O;
COMPND 14 FRAGMENT: RESIDUES 1-126;
COMPND 15 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES;
SOURCE 5 MOL_ID: 3;
SOURCE 6 ORGANISM_SCIENTIFIC: TRICHOMONAS VAGINALIS;
SOURCE 7 ORGANISM_TAXID: 5722;
SOURCE 8 GENE: TRICHOMONAS VAGINALIS:IBP39;
SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 10 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 12 EXPRESSION_SYSTEM_PLASMID: PEQ60
KEYWDS IBP39, INITIATOR BINDING PROTEIN, INR, CORE PROMOTER,
KEYWDS 2 TRANSCRIPTION, T. VAGINALIS, TRANSCRIPTION/DNA COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR M.A.SCHUMACHER,A.O.T.LAU,P.J.JOHNSON
REVDAT 2 24-FEB-09 1PP8 1 VERSN
REVDAT 1 18-NOV-03 1PP8 0
JRNL AUTH M.A.SCHUMACHER,A.O.T.LAU,P.J.JOHNSON
JRNL TITL STRUCTURAL BASIS OF CORE PROMOTER RECOGNITION IN A
JRNL TITL 2 PRIMITIVE EUKARYOTE
JRNL REF CELL(CAMBRIDGE,MASS.) V. 115 413 2003
JRNL REFN ISSN 0092-8674
JRNL PMID 14622596
JRNL DOI 10.1016/S0092-8674(03)00887-0
HELIX 1 1 ASN U 4 LEU U 14 1 11
HELIX 2 2 PRO U 15 ARG U 24 1 10
HELIX 3 3 ARG U 33 ASN U 48 1 16
HELIX 4 4 ASN U 48 ILE U 55 1 8
HELIX 5 5 LYS U 68 MET U 76 1 9
HELIX 6 6 LYS U 79 LEU U 90 1 12
HELIX 7 7 SER P 3 LEU P 14 1 12
HELIX 8 8 PRO P 15 ARG P 24 1 10
HELIX 9 10 ARG P 33 ALA P 46 1 14
HELIX 10 11 ASN P 48 GLY P 56 1 9
HELIX 11 12 LYS P 68 MET P 76 1 9
HELIX 12 13 LYS P 79 LEU P 90 1 12
HELIX 13 14 ASN F 4 ARG F 13 1 10
HELIX 14 15 PRO F 15 ARG F 24 1 10
HELIX 15 16 ARG F 33 ALA F 46 1 14
HELIX 16 17 ASN F 48 GLY F 56 1 9
HELIX 17 18 LYS F 68 MET F 76 1 9
HELIX 18 19 LYS F 79 LEU F 90 1 12
HELIX 19 20 PHE V 10 LEU V 14 5 5
HELIX 20 21 PRO V 15 LEU V 22 1 8
HELIX 21 22 PHE V 34 ALA V 46 1 13
HELIX 22 23 GLN V 50 ILE V 55 1 6
HELIX 23 24 LYS V 68 GLY V 77 1 10
HELIX 24 25 LYS V 79 ASP V 89 1 11
HELIX 25 26 ASP M 2 LEU M 14 1 13
HELIX 26 27 PRO M 15 ARG M 24 1 10
HELIX 27 29 ARG M 33 ASN M 48 1 16
HELIX 28 30 ASN M 48 GLY M 56 1 9
HELIX 29 31 LYS M 69 MET M 76 1 8
HELIX 30 32 LYS M 79 LEU M 90 1 12
HELIX 31 33 PRO O 15 ARG O 24 1 10
HELIX 32 34 PRO O 35 ALA O 46 1 12
HELIX 33 35 ASN O 48 GLY O 56 1 9
HELIX 34 36 LYS O 68 GLY O 77 1 10
HELIX 35 37 LEU O 80 ASP O 89 1 10
SHEET 1 A 3 LEU U 57 TRP U 59 0
SHEET 2 A 3 GLU U 64 MET U 67 -1 O LYS U 66 N SER U 58
SHEET 1 B 3 LEU P 57 TRP P 59 0
SHEET 2 B 3 PHE P 65 MET P 67 -1 O LYS P 66 N SER P 58
SHEET 3 B 3 GLN P 104 TRP P 105 -1 O TRP P 105 N PHE P 65
SHEET 1 C 4 LEU F 57 TRP F 59 0
SHEET 2 C 4 PHE F 65 MET F 67 -1 O LYS F 66 N SER F 58
SHEET 3 C 4 GLU F 93 GLN F 94 -1
SHEET 1 D 3 LEU V 57 TRP V 59 0
SHEET 2 D 3 GLU V 64 MET V 67 -1 O LYS V 66 N SER V 58
SHEET 1 E 4 LEU M 57 TRP M 59 0
SHEET 2 E 4 PHE M 65 LYS M 68 -1 O LYS M 66 N SER M 58
SHEET 3 E 4 GLU M 93 GLN M 96 -1
SHEET 1 F 2 PHE M 110 THR M 111 0
SHEET 2 F 2 SER M 114 VAL M 115 -1 O SER M 114 N THR M 111
SHEET 1 G 3 LEU O 57 TRP O 59 0
SHEET 2 G 3 GLU O 64 MET O 67 -1 O LYS O 66 N SER O 58
****************************************************************************
RMSD of the bases (----- for WC bp, + for isolated bp, x for helix change)

Strand I Strand II Helix
1 (0.012) I:..27_:[..T]T-----A[..A]:..14_:T (0.023) |
2 (0.030) I:..28_:[..C]C-----G[..G]:..13_:T (0.019) |
3 (0.017) I:..29_:[..A]A-----T[..T]:..12_:T (0.018) |
4 (0.014) I:..30_:[..C]C-----G[..G]:..11_:T (0.016) |
5 (0.022) I:..31_:[..T]T-----A[..A]:..10_:T (0.024) |
6 (0.016) I:..32_:[..T]T-----A[..A]:...9_:T (0.010) |
7 (0.013) I:..33_:[..C]C-----G[..G]:...8_:T (0.010) |
8 (0.008) I:..34_:[..A]A-----T[..T]:...7_:T (0.008) |
9 (0.014) I:..35_:[..C]C-*---G[..G]:...6_:T (0.024) |
10 (0.014) I:..36_:[..A]A-----T[..T]:...5_:T (0.027) |
11 (0.017) I:..37_:[..T]Tx----A[..A]:...4_:T (0.023) |
12 (0.026) E:..26_:[..G]G----xC[..C]:...3_:T (0.038) |
13 (0.011) E:..27_:[..T]T-----A[..A]:..14_:G (0.040) |
14 (0.016) E:..28_:[..C]C-----G[..G]:..13_:G (0.022) |
15 (0.016) E:..29_:[..A]A-----T[..T]:..12_:G (0.016) |
16 (0.011) E:..30_:[..C]C-----G[..G]:..11_:G (0.016) |
17 (0.015) E:..31_:[..T]T-----A[..A]:..10_:G (0.017) |
18 (0.022) E:..32_:[..T]T-----A[..A]:...9_:G (0.014) |
19 (0.017) E:..33_:[..C]C-----G[..G]:...8_:G (0.015) |
20 (0.015) E:..34_:[..A]A-----T[..T]:...7_:G (0.012) |
21 (0.007) E:..35_:[..C]C-----G[..G]:...6_:G (0.023) |
22 (0.023) E:..36_:[..A]A-----T[..T]:...5_:G (0.022) |
23 (0.017) E:..37_:[..T]Tx----A[..A]:...4_:G (0.019) |
24 (0.021) Y:..26_:[..G]G----xC[..C]:...3_:G (0.025) |
25 (0.014) Y:..27_:[..T]T-----A[..A]:..14_:R (0.019) |
26 (0.015) Y:..28_:[..C]C-----G[..G]:..13_:R (0.036) |
27 (0.032) Y:..29_:[..A]A-----T[..T]:..12_:R (0.023) |
28 (0.018) Y:..30_:[..C]C-----G[..G]:..11_:R (0.018) |
29 (0.015) Y:..31_:[..T]T-----A[..A]:..10_:R (0.021) |
30 (0.017) Y:..32_:[..T]T-----A[..A]:...9_:R (0.010) |
31 (0.008) Y:..33_:[..C]C-----G[..G]:...8_:R (0.009) |
32 (0.021) Y:..34_:[..A]A-----T[..T]:...7_:R (0.017) |
33 (0.009) Y:..35_:[..C]C-----G[..G]:...6_:R (0.023) |
34 (0.017) Y:..36_:[..A]A-----T[..T]:...5_:R (0.020) |
35 (0.008) Y:..37_:[..T]Tx----A[..A]:...4_:R (0.016) |
36 (0.026) K:..26_:[..G]G----xC[..C]:...3_:R (0.032) |
37 (0.016) K:..27_:[..T]T-----A[..A]:..14_:J (0.037) |
38 (0.019) K:..28_:[..C]C-----G[..G]:..13_:J (0.017) |
39 (0.019) K:..29_:[..A]A-----T[..T]:..12_:J (0.009) |
40 (0.018) K:..30_:[..C]C-----G[..G]:..11_:J (0.029) |
41 (0.012) K:..31_:[..T]T-----A[..A]:..10_:J (0.026) |
42 (0.014) K:..32_:[..T]T-----A[..A]:...9_:J (0.020) |
43 (0.018) K:..33_:[..C]C-----G[..G]:...8_:J (0.015) |
44 (0.018) K:..34_:[..A]A-----T[..T]:...7_:J (0.012) |
45 (0.005) K:..35_:[..C]C-----G[..G]:...6_:J (0.023) |
46 (0.023) K:..36_:[..A]A-----T[..T]:...5_:J (0.024) |
47 (0.025) K:..37_:[..T]T-----A[..A]:...4_:J (0.024) |

Note: This structure contains 1[0] non-Watson-Crick base-pair.
****************************************************************************
Detailed H-bond information: atom-name pair and length [ON]
1 T-----A [2] N3 - N1 2.59 O4 - N6 2.86
2 C-----G [3] O2 - N2 2.45 N3 - N1 2.53 N4 - O6 2.54
3 A-----T [2] N6 - O4 2.35 N1 - N3 2.46
4 C-----G [3] O2 - N2 2.36 N3 - N1 2.61 N4 - O6 2.74
5 T-----A [2] N3 - N1 3.14 O4 - N6 3.49
6 T-----A [2] N3 - N1 3.16 O4 - N6 3.05
7 C-----G [3] O2 - N2 3.04 N3 - N1 2.84 N4 - O6 2.54
8 A-----T [2] N6 - O4 2.50 N1 - N3 2.34
9 C-*---G [2] N3 - N2 2.62 N4 * N1 2.27
10 A-----T [2] N6 - O4 2.58 N1 - N3 2.62
11 T-----A [2] N3 - N1 2.89 O4 - N6 2.94
12 G-----C [3] O6 - N4 2.66 N1 - N3 2.75 N2 - O2 2.79
13 T-----A [2] N3 - N1 2.81 O4 - N6 2.62
14 C-----G [3] O2 - N2 2.44 N3 - N1 2.52 N4 - O6 2.52
15 A-----T [2] N6 - O4 2.63 N1 - N3 2.49
16 C-----G [3] O2 - N2 2.33 N3 - N1 2.68 N4 - O6 2.93
17 T-----A [2] N3 - N1 2.97 O4 - N6 3.35
18 T-----A [2] N3 - N1 3.14 O4 - N6 2.97
19 C-----G [3] O2 - N2 2.44 N3 - N1 2.54 N4 - O6 2.54
20 A-----T [2] N6 - O4 2.30 N1 - N3 2.31
21 C-----G [3] O2 - N2 2.37 N3 - N1 2.51 N4 - O6 2.61
22 A-----T [2] N6 - O4 2.94 N1 - N3 2.93
23 T-----A [2] N3 - N1 2.85 O4 - N6 3.47
24 G-----C [3] O6 - N4 2.60 N1 - N3 2.40 N2 - O2 2.27
25 T-----A [2] N3 - N1 2.70 O4 - N6 2.82
26 C-----G [3] O2 - N2 2.46 N3 - N1 2.85 N4 - O6 3.25
27 A-----T [2] N6 - O4 2.63 N1 - N3 2.69
28 C-----G [3] O2 - N2 2.64 N3 - N1 2.85 N4 - O6 3.02
29 T-----A [2] N3 - N1 2.60 O4 - N6 2.64
30 T-----A [2] N3 - N1 2.69 O4 - N6 2.57
31 C-----G [3] O2 - N2 2.56 N3 - N1 2.93 N4 - O6 3.19
32 A-----T [2] N6 - O4 2.78 N1 - N3 2.72
33 C-----G [3] O2 - N2 2.70 N3 - N1 2.92 N4 - O6 3.12
34 A-----T [2] N6 - O4 2.60 N1 - N3 2.48
35 T-----A [2] N3 - N1 2.83 O4 - N6 2.97
36 G-----C [3] O6 - N4 2.57 N1 - N3 2.52 N2 - O2 2.54
37 T-----A [2] N3 - N1 2.51 O4 - N6 2.66
38 C-----G [3] O2 - N2 2.45 N3 - N1 2.69 N4 - O6 2.95
39 A-----T [2] N6 - O4 2.86 N1 - N3 2.70
40 C-----G [3] O2 - N2 2.65 N3 - N1 2.61 N4 - O6 2.53
41 T-----A [2] N3 - N1 2.67 O4 - N6 3.07
42 T-----A [2] N3 - N1 2.99 O4 - N6 2.84
43 C-----G [2] N3 - N2 2.58 N4 * N1 2.81
44 A-----T [2] N6 - O4 2.74 N1 - N3 2.30
45 C-----G [3] O2 - N2 2.66 N3 - N1 2.52 N4 - O6 2.36
46 A-----T [2] N6 - O4 2.76 N1 - N3 2.55
47 T-----A [2] N3 - N1 2.49 O4 - N6 2.64
****************************************************************************
Overlap area in Angstrom^2 between polygons defined by atoms on successive
bases. Polygons projected in the mean plane of the designed base-pair step.

Values in parentheses measure the overlap of base ring atoms only. Those
outside parentheses include exocyclic atoms on the ring. Intra- and
inter-strand overlap is designated according to the following diagram:

i2 3' 5' j2
/|\ |
| |
Strand I | | II
| |
| |
| \|/
i1 5' 3' j1

step i1-i2 i1-j2 j1-i2 j1-j2 sum
1 TC/GA 2.32( 0.10) 0.00( 0.00) 0.00( 0.00) 4.94( 1.99) 7.26( 2.08)
2 CA/TG 4.41( 0.92) 0.00( 0.00) 0.00( 0.00) 2.68( 0.00) 7.09( 0.92)
3 AC/GT 5.95( 4.03) 0.00( 0.00) 0.00( 0.00) 6.05( 1.73) 12.00( 5.76)
4 CT/AG 2.78( 0.00) 0.00( 0.00) 0.27( 0.00) 0.53( 0.53) 3.57( 0.53)
5 TT/AA 4.58( 0.41) 0.00( 0.00) 0.00( 0.00) 3.39( 2.13) 7.97( 2.54)
6 TC/GA 2.25( 0.03) 0.00( 0.00) 0.00( 0.00) 6.13( 3.23) 8.37( 3.26)
7 CA/TG 4.32( 1.35) 0.00( 0.00) 0.00( 0.00) 2.04( 0.00) 6.37( 1.35)
8 AC/GT 4.68( 3.03) 0.00( 0.00) 0.00( 0.00) 5.19( 0.88) 9.88( 3.92)
9 CA/TG 0.13( 0.01) 0.00( 0.00) 0.97( 0.00) 0.23( 0.00) 1.34( 0.01)
10 AT/AT 4.06( 0.95) 0.00( 0.00) 0.00( 0.00) 6.95( 4.49) 11.02( 5.44)
11 TG/CA 1.69( 0.72) 0.00( 0.00) 1.43( 0.12) 0.41( 0.00) 3.53( 0.85)
12 GT/AC 5.62( 1.17) 0.00( 0.00) 0.00( 0.00) 5.36( 3.71) 10.97( 4.88)
13 TC/GA 3.46( 0.72) 0.00( 0.00) 0.00( 0.00) 4.51( 1.46) 7.96( 2.19)
14 CA/TG 3.17( 0.12) 0.00( 0.00) 0.00( 0.00) 3.06( 0.36) 6.23( 0.48)
15 AC/GT 5.74( 4.08) 0.00( 0.00) 0.00( 0.00) 4.89( 0.99) 10.63( 5.07)
16 CT/AG 3.35( 0.00) 0.00( 0.00) 0.18( 0.00) 2.21( 1.77) 5.74( 1.77)
17 TT/AA 5.32( 0.18) 0.00( 0.00) 0.00( 0.00) 3.59( 2.31) 8.91( 2.50)
18 TC/GA 2.66( 0.19) 0.00( 0.00) 0.00( 0.00) 4.92( 2.04) 7.58( 2.23)
19 CA/TG 5.41( 0.91) 0.00( 0.00) 0.00( 0.00) 3.98( 0.23) 9.39( 1.14)
20 AC/GT 5.96( 4.00) 0.00( 0.00) 0.00( 0.00) 4.43( 0.82) 10.39( 4.82)
21 CA/TG 0.49( 0.00) 0.00( 0.00) 2.15( 0.72) 0.10( 0.00) 2.73( 0.72)
22 AT/AT 6.57( 3.29) 0.00( 0.00) 0.00( 0.00) 5.52( 1.83) 12.09( 5.12)
23 TG/CA 0.15( 0.00) 0.00( 0.00) 1.04( 0.27) 1.01( 0.03) 2.19( 0.30)
24 GT/AC 5.01( 0.96) 0.00( 0.00) 0.00( 0.00) 5.64( 4.03) 10.64( 4.99)
25 TC/GA 4.01( 0.59) 0.00( 0.00) 0.00( 0.00) 4.13( 1.14) 8.13( 1.73)
26 CA/TG 5.44( 0.76) 0.00( 0.00) 0.00( 0.00) 3.38( 0.07) 8.82( 0.83)
27 AC/GT 6.20( 3.96) 0.00( 0.00) 0.00( 0.00) 4.97( 0.98) 11.18( 4.94)
28 CT/AG 2.36( 0.00) 0.00( 0.00) 0.07( 0.00) 1.96( 1.51) 4.39( 1.51)
29 TT/AA 6.31( 1.27) 0.00( 0.00) 0.00( 0.00) 3.52( 2.29) 9.83( 3.56)
30 TC/GA 3.02( 0.21) 0.00( 0.00) 0.00( 0.00) 3.88( 1.56) 6.89( 1.77)
31 CA/TG 3.37( 0.00) 0.00( 0.00) 0.00( 0.00) 3.01( 0.04) 6.37( 0.04)
32 AC/GT 5.90( 4.67) 0.00( 0.00) 0.00( 0.00) 6.99( 1.88) 12.89( 6.55)
33 CA/TG 0.00( 0.00) 0.00( 0.00) 2.46( 1.05) 0.51( 0.00) 2.96( 1.05)
34 AT/AT 5.58( 1.73) 0.00( 0.00) 0.00( 0.00) 6.97( 3.79) 12.56( 5.52)
35 TG/CA 1.64( 0.53) 0.00( 0.00) 1.34( 0.29) 0.51( 0.00) 3.49( 0.82)
36 GT/AC 7.50( 2.40) 0.00( 0.00) 0.00( 0.00) 5.73( 4.58) 13.23( 6.98)
37 TC/GA 3.73( 0.26) 0.00( 0.00) 0.00( 0.00) 4.93( 1.83) 8.66( 2.09)
38 CA/TG 4.00( 0.45) 0.00( 0.00) 0.00( 0.00) 2.31( 0.00) 6.31( 0.45)
39 AC/GT 6.03( 4.13) 0.00( 0.00) 0.00( 0.00) 5.21( 1.25) 11.24( 5.38)
40 CT/AG 2.77( 0.00) 0.00( 0.00) 0.40( 0.00) 1.90( 1.70) 5.07( 1.70)
41 TT/AA 4.84( 0.25) 0.00( 0.00) 0.00( 0.00) 3.59( 2.59) 8.43( 2.85)
42 TC/GA 1.96( 0.10) 0.00( 0.00) 0.00( 0.00) 5.22( 2.05) 7.17( 2.15)
43 CA/TG 5.79( 1.19) 0.00( 0.00) 0.00( 0.00) 4.37( 0.35) 10.16( 1.54)
44 AC/GT 5.75( 4.05) 0.00( 0.00) 0.00( 0.00) 3.96( 0.67) 9.71( 4.72)
45 CA/TG 0.32( 0.00) 0.00( 0.00) 2.26( 0.86) 0.69( 0.00) 3.27( 0.86)
46 AT/AT 6.31( 2.61) 0.00( 0.00) 0.00( 0.00) 6.90( 3.54) 13.21( 6.16)
****************************************************************************
Origin (Ox, Oy, Oz) and mean normal vector (Nx, Ny, Nz) of each base-pair in
the coordinate system of the given structure

bp Ox Oy Oz Nx Ny Nz
1 T-A 73.98 -0.24 22.03 0.23 0.97 -0.01
2 C-G 75.10 3.07 22.12 0.30 0.95 -0.09
3 A-T 75.59 6.10 21.16 0.34 0.92 -0.20
4 C-G 77.35 8.64 19.41 0.33 0.91 -0.25
5 T-A 79.27 10.94 17.44 0.31 0.90 -0.31
6 T-A 80.58 13.63 15.84 0.24 0.91 -0.34
7 C-G 81.58 16.75 14.59 0.21 0.92 -0.34
8 A-T 81.75 19.84 14.38 0.08 0.96 -0.28
9 C-G 80.78 23.36 13.23 0.13 0.96 -0.25
10 A-T 80.89 26.91 13.26 0.11 0.95 -0.30
11 T-A 80.01 30.39 12.78 0.14 0.93 -0.34
12 G-C 81.24 33.51 12.52 0.19 0.91 -0.37
13 T-A 82.23 36.96 12.83 0.25 0.91 -0.33
14 C-G 83.59 39.85 11.14 0.27 0.89 -0.36
15 A-T 84.07 42.76 10.05 0.26 0.86 -0.44
16 C-G 84.64 44.97 7.34 0.21 0.85 -0.47
17 T-A 85.57 47.26 4.75 0.20 0.85 -0.49
18 T-A 86.28 49.70 2.74 0.10 0.87 -0.48
19 C-G 86.63 52.79 1.28 0.13 0.89 -0.44
20 A-T 88.25 55.67 0.43 0.10 0.95 -0.30
21 C-G 88.53 59.23 0.65 0.05 0.94 -0.33
22 A-T 88.45 62.82 0.24 0.05 0.95 -0.31
23 T-A 89.22 66.12 -0.07 -0.01 0.93 -0.36
24 G-C 89.02 69.35 -0.61 -0.07 0.91 -0.40
25 T-A 90.22 72.69 -1.06 -0.01 0.92 -0.39
26 C-G 89.73 75.71 -3.00 -0.05 0.90 -0.43
27 A-T 89.21 78.92 -3.45 -0.12 0.87 -0.48
28 C-G 87.15 80.99 -5.59 -0.22 0.85 -0.47
29 T-A 85.76 83.15 -8.15 -0.27 0.84 -0.47
30 T-A 83.98 85.73 -9.41 -0.35 0.85 -0.38
31 C-G 82.52 88.75 -10.02 -0.33 0.90 -0.30
32 A-T 82.26 91.48 -11.85 -0.24 0.94 -0.26
33 C-G 82.07 95.33 -11.34 -0.22 0.94 -0.27
34 A-T 81.51 98.95 -11.24 -0.24 0.95 -0.21
35 T-A 80.88 102.40 -11.21 -0.35 0.92 -0.20
36 G-C 80.60 105.20 -12.82 -0.28 0.90 -0.33
37 T-A 80.98 108.31 -14.23 -0.26 0.90 -0.35
38 C-G 79.71 111.34 -15.35 -0.25 0.90 -0.36
39 A-T 78.94 114.49 -16.04 -0.27 0.90 -0.34
40 C-G 77.05 117.11 -16.84 -0.32 0.90 -0.29
41 T-A 74.61 119.89 -17.79 -0.33 0.92 -0.20
42 T-A 72.78 122.55 -18.45 -0.33 0.93 -0.16
43 C-G 71.75 125.73 -18.53 -0.28 0.95 -0.11
44 A-T 71.58 128.57 -20.31 -0.18 0.98 -0.11
45 C-G 71.93 132.09 -20.44 -0.19 0.98 -0.09
46 A-T 72.04 135.70 -20.76 -0.21 0.98 -0.03
47 T-A 72.60 139.11 -20.70 -0.19 0.98 -0.03
****************************************************************************
Local base-pair parameters
bp Shear Stretch Stagger Buckle Propeller Opening
1 T-A -0.40 -0.36 -0.02 -2.73 -9.34 1.40
2 C-G -0.47 -0.39 0.15 -10.78 -4.51 -0.14
3 A-T -0.37 -0.66 0.01 2.06 1.09 -6.01
4 C-G -0.38 -0.35 0.12 1.31 -3.00 1.50
5 T-A -0.94 0.18 0.20 -0.43 -5.77 5.04
6 T-A -1.12 0.10 0.32 -2.96 -2.55 -7.60
7 C-G -0.32 -0.23 0.43 -3.84 -1.40 -8.91
8 A-T 0.47 -0.57 0.12 12.23 -3.44 1.46
9 C-G -2.48 -0.20 0.18 3.41 5.20 -15.81
10 A-T 0.14 -0.37 0.14 -5.13 2.83 -4.13
11 T-A -0.71 -0.08 0.37 -6.14 -6.99 -2.69
12 G-C 0.73 -0.27 0.18 -2.13 -1.98 -3.93
13 T-A -0.61 -0.16 0.30 -1.49 -4.58 -9.53
14 C-G -0.04 -0.43 0.34 -12.15 -4.52 -1.34
15 A-T 0.63 -0.44 0.12 -1.23 -3.18 -0.69
16 C-G -0.63 -0.25 0.07 -0.69 -1.82 5.50
17 T-A 0.31 0.03 0.17 -5.22 -5.84 5.67
18 T-A -0.37 0.12 -0.16 -6.07 -12.35 -6.97
19 C-G -0.85 -0.50 0.10 -4.57 -6.71 -1.18
20 A-T -0.07 -0.67 -0.02 6.04 -7.79 -2.79
21 C-G -0.29 -0.47 -0.01 3.36 -5.45 0.34
22 A-T -0.50 -0.17 0.22 -4.89 -0.66 -3.44
23 T-A -0.59 -0.07 0.51 -1.68 -2.05 10.20
24 G-C 0.42 -0.55 0.31 -2.53 -13.96 2.65
25 T-A -0.58 -0.25 -0.11 -6.83 -14.09 0.19
26 C-G -0.10 0.01 0.25 -16.80 -5.40 8.23
27 A-T 0.74 -0.34 -0.02 -3.26 -4.37 -7.77
28 C-G -0.00 -0.11 0.10 1.60 -8.06 1.57
29 T-A -0.94 -0.41 0.25 -4.39 -6.59 -3.77
30 T-A 0.29 -0.41 0.09 -4.08 -5.60 -7.79
31 C-G -0.42 -0.00 0.32 -6.30 -5.14 5.63
32 A-T 0.36 -0.23 0.39 6.83 0.57 -2.86
33 C-G 0.09 -0.07 0.33 0.20 -0.34 3.06
34 A-T -0.07 -0.44 -0.16 -10.38 0.18 1.18
35 T-A -0.28 -0.09 0.52 -12.82 -7.36 -0.83
36 G-C -0.98 -0.80 0.00 -3.40 -7.15 -1.46
37 T-A -0.10 -0.42 0.07 -1.71 -9.62 0.40
38 C-G 0.72 -0.36 0.10 -9.08 -5.27 5.47
39 A-T -0.23 -0.28 0.13 0.99 -0.10 0.28
40 C-G -0.01 -0.37 0.17 4.92 -2.26 -3.79
41 T-A -0.01 -0.26 0.56 -9.53 -10.38 2.59
42 T-A -0.72 0.02 0.22 -8.54 -8.35 -8.86
43 C-G -1.08 -0.27 0.07 -6.56 -1.35 1.03
44 A-T 0.04 -0.54 0.18 11.82 -6.77 6.39
45 C-G -0.47 -0.49 0.13 7.23 -4.00 -5.57
46 A-T -0.79 -0.56 0.15 -2.16 -0.44 5.19
47 T-A -0.63 -0.42 0.09 3.28 -0.99 0.33
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
ave. -0.29 -0.30 0.17 -2.45 -4.50 -0.91
s.d. 0.59 0.22 0.16 6.06 4.09 5.28
****************************************************************************
Local base-pair step parameters
step Shift Slide Rise Tilt Roll Twist
1 TC/GA 0.04 -0.32 3.48 -1.75 5.96 37.28
2 CA/TG 0.22 0.72 3.12 -0.41 6.90 30.39
3 AC/GT 1.04 -0.78 3.31 -0.55 3.08 25.32
4 CT/AG 0.41 -1.46 3.24 1.16 3.86 34.61
5 TT/AA -0.17 -0.70 3.32 -0.45 4.26 30.02
6 TC/GA -0.24 -0.03 3.49 0.41 1.84 40.09
7 CA/TG 0.75 0.28 3.00 3.29 7.94 33.14
8 AC/GT 0.19 -1.34 3.58 -3.24 0.90 14.24
9 CA/TG 0.84 -0.64 3.39 -0.28 -3.57 59.48
10 AT/AT -0.88 -1.18 3.31 -2.94 0.68 25.48
11 TG/CA 0.61 -0.96 3.17 -1.37 3.09 38.97
12 GT/AC -0.76 -1.35 3.25 3.48 1.38 26.98
13 TC/GA 0.66 -0.28 3.54 0.96 1.99 39.95
14 CA/TG -0.05 0.42 3.12 1.32 4.82 34.20
15 AC/GT 1.07 -0.86 3.26 -0.53 3.44 17.89
16 CT/AG -0.02 -1.15 3.39 1.01 1.09 44.20
17 TT/AA -0.45 -0.38 3.19 1.69 5.72 28.74
18 TC/GA 0.13 0.06 3.43 -2.95 1.42 29.65
19 CA/TG 0.21 1.28 3.16 0.92 8.99 35.54
20 AC/GT 1.19 -0.59 3.31 1.76 -3.37 27.67
21 CA/TG 0.13 -0.81 3.52 0.84 0.86 40.88
22 AT/AT 0.58 -0.91 3.23 -3.08 -3.47 31.23
23 TG/CA -0.58 -0.44 3.20 -4.02 0.01 48.12
24 GT/AC -0.81 -1.38 3.20 3.44 -0.31 28.07
25 TC/GA 0.66 0.08 3.56 -0.61 3.36 40.33
26 CA/TG -0.15 1.09 3.09 1.23 4.90 35.27
27 AC/GT 1.46 -1.03 3.15 0.79 5.80 20.41
28 CT/AG -0.10 -1.33 3.38 1.89 2.56 29.36
29 TT/AA 0.35 -0.71 3.28 2.37 6.36 39.90
30 TC/GA 0.45 -0.45 3.35 -0.12 5.62 29.03
31 CA/TG -0.15 1.16 3.09 -1.26 5.79 41.17
32 AC/GT 0.82 -1.44 3.52 -0.82 1.49 27.05
33 CA/TG -0.22 -0.99 3.52 2.33 -2.61 38.96
34 AT/AT -0.48 -0.72 3.40 -5.50 -3.54 27.41
35 TG/CA 0.81 -0.67 3.07 3.37 7.95 27.83
36 GT/AC -0.45 -1.23 3.18 1.71 0.18 39.95
37 TC/GA 0.37 0.20 3.44 0.70 -0.15 46.25
38 CA/TG 0.03 0.51 3.28 -1.17 1.68 21.66
39 AC/GT 0.81 -0.58 3.17 -0.11 3.92 28.63
40 CT/AG 0.12 -1.36 3.57 -0.67 5.25 38.21
41 TT/AA -0.42 -0.72 3.19 0.77 1.97 27.14
42 TC/GA 0.24 -0.30 3.32 0.31 4.06 31.13
43 CA/TG 0.43 1.48 2.99 -0.16 5.87 37.83
44 AC/GT 0.78 -0.68 3.38 0.62 -0.88 29.00
45 CA/TG 0.47 -0.70 3.53 0.91 -3.86 37.71
46 AT/AT -0.34 -1.19 3.22 1.23 0.04 34.07
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
ave. 0.21 -0.49 3.30 0.14 2.46 33.27
s.d. 0.56 0.77 0.16 1.98 3.34 8.30
****************************************************************************
Local base-pair helical parameters
step X-disp Y-disp h-Rise Incl. Tip h-Twist
1 TC/GA -1.31 -0.30 3.38 9.25 2.71 37.77
2 CA/TG 0.04 -0.49 3.20 12.96 0.77 31.15
3 AC/GT -2.64 -2.51 3.17 6.99 1.24 25.51
4 CT/AG -3.01 -0.51 3.08 6.46 -1.94 34.84
5 TT/AA -2.19 0.24 3.20 8.17 0.87 30.32
6 TC/GA -0.27 0.41 3.48 2.69 -0.59 40.13
7 CA/TG -0.69 -0.79 3.04 13.64 -5.66 34.21
8 AC/GT -6.10 -3.81 3.36 3.55 12.85 14.63
9 CA/TG -0.46 -0.86 3.42 -3.59 0.28 59.58
10 AT/AT -2.85 1.13 3.35 1.54 6.63 25.65
11 TG/CA -1.79 -1.07 3.07 4.62 2.04 39.11
12 GT/AC -3.21 2.45 3.06 2.94 -7.41 27.23
13 TC/GA -0.66 -0.84 3.54 2.91 -1.41 40.01
14 CA/TG -0.00 0.28 3.14 8.15 -2.23 34.55
15 AC/GT -4.58 -3.67 3.01 10.93 1.68 18.22
16 CT/AG -1.63 0.12 3.36 1.45 -1.34 44.22
17 TT/AA -1.94 1.23 3.03 11.37 -3.36 29.34
18 TC/GA -0.20 -0.89 3.40 2.77 5.74 29.82
19 CA/TG 0.78 -0.20 3.37 14.45 -1.48 36.64
20 AC/GT -0.38 -2.04 3.43 -7.01 -3.65 27.92
21 CA/TG -1.26 -0.08 3.51 1.23 -1.21 40.90
22 AT/AT -1.04 -1.64 3.24 -6.39 5.69 31.56
23 TG/CA -0.53 0.40 3.23 0.01 4.92 48.28
24 GT/AC -2.75 2.44 3.10 -0.63 -7.06 28.28
25 TC/GA -0.30 -1.03 3.55 4.86 0.89 40.47
26 CA/TG 1.09 0.42 3.20 8.04 -2.02 35.62
27 AC/GT -5.02 -3.65 2.81 15.95 -2.17 21.23
28 CT/AG -3.16 0.59 3.24 5.04 -3.71 29.53
29 TT/AA -1.73 -0.25 3.15 9.23 -3.44 40.45
30 TC/GA -2.09 -0.90 3.21 11.09 0.25 29.56
31 CA/TG 1.04 0.09 3.22 8.19 1.78 41.57
32 AC/GT -3.47 -1.97 3.41 3.18 1.76 27.10
33 CA/TG -1.14 0.63 3.56 -3.90 -3.49 39.11
34 AT/AT -0.59 -0.39 3.49 -7.34 11.41 28.16
35 TG/CA -2.94 -0.93 2.85 16.05 -6.81 29.12
36 GT/AC -1.82 0.85 3.15 0.26 -2.50 39.98
37 TC/GA 0.27 -0.40 3.45 -0.19 -0.89 46.26
38 CA/TG 0.67 -0.55 3.31 4.46 3.12 21.75
39 AC/GT -2.00 -1.64 3.06 7.89 0.22 28.89
40 CT/AG -2.74 -0.27 3.36 7.97 1.02 38.56
41 TT/AA -2.01 1.08 3.12 4.19 -1.63 27.22
42 TC/GA -1.32 -0.39 3.26 7.52 -0.57 31.39
43 CA/TG 1.56 -0.67 3.17 8.99 0.24 38.27
44 AC/GT -1.17 -1.41 3.41 -1.75 -1.23 29.02
45 CA/TG -0.54 -0.59 3.59 -5.95 -1.41 37.91
46 AT/AT -2.03 0.78 3.21 0.06 -2.09 34.09
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
ave. -1.48 -0.47 3.26 4.61 -0.07 33.59
s.d. 1.61 1.34 0.19 6.03 4.09 8.23
****************************************************************************
Structure classification:

This is a right-handed nucleic acid structure
****************************************************************************
lambda: virtual angle between C1'-YN1 or C1'-RN9 glycosidic bonds and the
base-pair C1'-C1' line

C1'-C1': distance between C1' atoms for each base-pair
RN9-YN1: distance between RN9-YN1 atoms for each base-pair
RC8-YC6: distance between RC8-YC6 atoms for each base-pair

bp lambda(I) lambda(II) C1'-C1' RN9-YN1 RC8-YC6
1 T-A 52.7 55.9 10.3 8.6 9.6
2 C-G 52.3 55.4 10.5 8.7 9.7
3 A-T 51.7 52.8 10.3 8.5 9.3
4 C-G 50.8 54.7 10.5 8.7 9.7
5 T-A 49.0 62.0 10.7 9.1 10.2
6 T-A 48.1 55.5 11.1 9.3 10.1
7 C-G 47.0 51.7 11.0 9.1 9.8
8 A-T 57.5 51.0 10.1 8.4 9.3
9 C-G 35.8 54.1 11.6 9.5 10.1
10 A-T 54.3 58.1 10.3 8.7 9.6
11 T-A 51.3 57.1 10.7 9.0 9.9
12 G-C 56.0 47.7 10.7 8.9 9.8
13 T-A 47.3 53.3 10.9 9.1 9.8
14 C-G 51.8 53.7 10.5 8.7 9.6
15 A-T 58.6 49.4 10.3 8.6 9.6
16 C-G 52.7 59.4 10.4 8.7 9.8
17 T-A 58.7 57.9 10.4 8.9 10.0
18 T-A 52.1 53.4 11.0 9.3 10.0
19 C-G 49.3 56.3 10.4 8.6 9.6
20 A-T 56.8 54.6 10.0 8.4 9.3
21 C-G 51.5 55.3 10.3 8.6 9.5
22 A-T 52.2 57.0 10.6 8.9 9.8
23 T-A 57.0 59.2 10.2 8.7 9.9
24 G-C 56.7 55.8 10.1 8.5 9.5
25 T-A 51.3 56.4 10.5 8.8 9.7
26 C-G 57.3 57.5 10.4 8.8 9.9
27 A-T 54.6 50.5 10.6 8.8 9.6
28 C-G 53.7 52.8 10.7 9.0 9.9
29 T-A 50.4 57.5 10.4 8.7 9.6
30 T-A 51.1 49.6 10.6 8.8 9.5
31 C-G 53.4 58.5 10.6 9.0 10.0
32 A-T 53.7 51.0 10.6 8.8 9.7
33 C-G 54.2 55.6 10.6 8.9 10.0
34 A-T 54.6 57.8 10.1 8.5 9.5
35 T-A 54.7 57.3 10.5 8.9 9.8
36 G-C 50.0 57.0 10.1 8.4 9.3
37 T-A 52.3 51.0 10.4 8.6 9.6
38 C-G 60.3 54.4 10.2 8.6 9.7
39 A-T 54.2 53.3 10.5 8.7 9.7
40 C-G 51.3 50.7 10.7 8.8 9.7
41 T-A 56.4 55.2 10.3 8.6 9.7
42 T-A 48.9 52.0 11.1 9.2 10.0
43 C-G 48.8 58.5 10.6 8.9 9.8
44 A-T 58.3 56.4 9.9 8.3 9.4
45 C-G 48.6 54.1 10.5 8.7 9.5
46 A-T 54.0 61.5 9.9 8.4 9.4
47 T-A 51.3 58.1 10.3 8.6 9.6
****************************************************************************
Classification of each dinucleotide step in a right-handed nucleic acid
structure: A-like; B-like; TA-like; intermediate of A and B, or other cases

step Xp Yp Zp XpH YpH ZpH Form
1 TC/GA -3.05 8.87 0.06 -4.31 8.75 1.44 B
2 CA/TG -2.70 8.97 -0.27 -2.67 8.81 1.69 B
3 AC/GT -3.10 9.15 0.37 -5.68 9.04 1.47 B
4 CT/AG -3.69 8.98 0.46 -6.54 8.88 1.39 B
5 TT/AA -3.18 9.21 0.43 -5.30 9.06 1.70 B
6 TC/GA -2.20 9.22 0.56 -2.45 9.19 0.96
7 CA/TG -2.42 9.07 0.16 -3.09 8.80 2.18
8 AC/GT -3.01 8.95 0.53 -8.89 8.90 1.33
9 CA/TG -2.49 8.42 0.94 -2.90 8.46 0.49
10 AT/AT -3.54 8.90 0.39 -6.35 8.89 0.59
11 TG/CA --- --- --- --- --- --- ---
12 GT/AC --- --- --- --- --- --- ---
13 TC/GA -2.73 9.08 0.55 -3.34 9.04 0.98
14 CA/TG -2.80 9.03 0.04 -2.77 8.94 1.26 B
15 AC/GT -3.38 9.24 0.25 -7.90 9.03 1.98 B
16 CT/AG -3.82 8.90 0.15 -5.31 8.90 0.35 B
17 TT/AA -3.14 9.09 -0.29 -4.99 8.97 1.46 B
18 TC/GA -2.63 9.13 -0.07 -2.81 9.12 0.42 B
19 CA/TG -2.85 8.64 -0.79 -2.10 8.58 1.26 B
20 AC/GT -3.21 9.13 -0.18 -3.60 9.04 -1.31 B
21 CA/TG -3.01 8.81 0.37 -4.19 8.80 0.54 B
22 AT/AT -3.79 8.93 -0.02 -4.79 8.88 -0.92 B
23 TG/CA --- --- --- --- --- --- ---
24 GT/AC --- --- --- --- --- --- ---
25 TC/GA -3.22 8.77 -0.16 -3.51 8.76 0.54 B
26 CA/TG -3.19 8.89 -0.70 -2.12 8.91 0.49 B
27 AC/GT -3.41 9.15 0.31 -8.34 8.72 2.78 B
28 CT/AG -3.42 8.95 0.44 -6.44 8.88 1.14 B
29 TT/AA -2.95 9.34 0.28 -4.57 9.19 1.68 B
30 TC/GA -2.76 9.11 0.69 -4.79 8.82 2.37
31 CA/TG -2.42 8.92 0.37 -1.44 8.79 1.56
32 AC/GT -3.20 9.24 0.91 -6.57 9.18 1.40
33 CA/TG -3.11 8.52 0.78 -4.15 8.56 0.22
34 AT/AT -3.31 9.18 0.04 -3.92 9.11 -1.13
35 TG/CA --- --- --- --- --- --- ---
36 GT/AC --- --- --- --- --- --- ---
37 TC/GA -2.95 8.91 -0.16 -2.69 8.91 -0.18 B
38 CA/TG -2.87 9.08 -0.22 -2.24 9.07 0.48 B
39 AC/GT -3.28 9.27 0.46 -5.22 9.13 1.69 B
40 CT/AG -3.28 8.96 0.52 -5.88 8.82 1.70
41 TT/AA -2.91 9.26 0.33 -4.85 9.21 0.98 B
42 TC/GA -2.39 9.29 0.39 -3.67 9.16 1.55 B
43 CA/TG -2.81 8.86 -0.62 -1.33 8.86 0.70 B
44 AC/GT -3.38 9.22 -0.04 -4.52 9.22 -0.32 B
45 CA/TG -3.01 8.77 0.34 -3.52 8.76 -0.54 B
46 AT/AT -3.88 9.09 -0.19 -5.82 9.09 -0.20 B
****************************************************************************
Minor and major groove widths: direct P-P distances and refined P-P distances
which take into account the directions of the sugar-phosphate backbones

(Subtract 5.8 Angstrom from the values to take account of the vdw radii
of the phosphate groups, and for comparison with FreeHelix and Curves.)

Ref: M. A. El Hassan and C. R. Calladine (1998). ``Two Distinct Modes of
Protein-induced Bending in DNA.'' J. Mol. Biol., v282, pp331-343.

Minor Groove Major Groove
P-P Refined P-P Refined
1 TC/GA --- --- --- ---
2 CA/TG --- --- --- ---
3 AC/GT 13.9 --- 19.8 ---
4 CT/AG 13.5 13.2 20.9 20.4
5 TT/AA 13.6 13.3 19.2 19.0
6 TC/GA 14.3 14.1 18.6 18.1
7 CA/TG 14.1 14.0 16.6 16.4
8 AC/GT 12.1 --- 19.0 18.7
9 CA/TG --- --- 19.0 ---
10 AT/AT --- --- --- ---
11 TG/CA 13.5 --- 17.9 ---
12 GT/AC 13.0 --- 18.3 ---
13 TC/GA --- --- --- ---
14 CA/TG --- --- 16.4 ---
15 AC/GT 12.8 --- 19.6 18.5
16 CT/AG 12.3 12.1 20.6 20.2
17 TT/AA 12.1 11.9 19.0 18.8
18 TC/GA 13.3 13.1 18.0 17.6
19 CA/TG 14.3 14.2 16.9 16.8
20 AC/GT 12.1 --- 18.9 18.4
21 CA/TG --- --- 20.2 ---
22 AT/AT --- --- --- ---
23 TG/CA 10.3 --- 18.0 ---
24 GT/AC 11.0 --- 18.0 ---
25 TC/GA --- --- --- ---
26 CA/TG --- --- 16.2 ---
27 AC/GT 14.0 --- 20.1 18.7
28 CT/AG 13.6 13.2 21.4 20.8
29 TT/AA 13.7 13.4 19.4 19.1
30 TC/GA 14.2 14.0 18.0 17.6
31 CA/TG 14.0 14.0 16.6 16.5
32 AC/GT 12.3 --- 18.7 18.4
33 CA/TG --- --- 19.1 ---
34 AT/AT --- --- --- ---
35 TG/CA 12.8 --- 18.3 ---
36 GT/AC 11.7 --- 18.4 ---
37 TC/GA --- --- --- ---
38 CA/TG --- --- 16.2 ---
39 AC/GT 13.3 --- 19.4 18.6
40 CT/AG 13.3 13.1 20.5 20.1
41 TT/AA 13.0 12.9 18.9 18.7
42 TC/GA 13.9 13.7 18.1 17.6
43 CA/TG 14.3 14.2 16.4 16.4
44 AC/GT 12.0 --- 18.9 ---
45 CA/TG --- --- --- ---
46 AT/AT --- --- --- ---
****************************************************************************
Global linear helical axis defined by equivalent C1' and RN9/YN1 atom pairs
Deviation from regular linear helix: 3.15(0.68)
****************************************************************************
Main chain and chi torsion angles:

Note: alpha: O3'(i-1)-P-O5'-C5'
beta: P-O5'-C5'-C4'
gamma: O5'-C5'-C4'-C3'
delta: C5'-C4'-C3'-O3'
epsilon: C4'-C3'-O3'-P(i+1)
zeta: C3'-O3'-P(i+1)-O5'(i+1)

chi for pyrimidines(Y): O4'-C1'-N1-C2
chi for purines(R): O4'-C1'-N9-C4

Strand I
base alpha beta gamma delta epsilon zeta chi
1 T --- -174.1 57.9 137.1 -163.1 -100.2 -126.0
2 C -51.9 179.7 33.0 127.7 -161.1 -100.9 -112.4
3 A -38.2 170.0 23.4 139.1 -167.0 -68.8 -86.1
4 C -115.8 78.6 177.4 128.9 -162.0 -64.1 -163.4
5 T -109.0 -167.6 63.1 114.2 -166.1 -102.2 -126.8
6 T -63.0 171.1 54.9 121.3 -161.3 -122.6 -124.1
7 C -44.5 160.8 43.9 130.0 -170.1 -94.2 -118.4
8 A -57.0 -179.1 39.9 142.0 -151.9 -163.2 -92.8
9 C -8.0 100.6 47.1 137.8 -133.9 -159.1 -110.1
10 A -71.6 168.6 44.8 148.5 -159.7 -128.3 -115.7
11 T -63.3 155.2 66.8 138.9 --- --- -129.3
12 G --- --- 47.4 136.5 -169.2 -94.4 -147.1
13 T -84.5 176.9 82.3 124.8 -164.9 -84.7 -139.4
14 C -61.7 174.7 48.5 120.0 -138.7 -103.0 -131.8
15 A 17.5 -141.6 -78.8 156.4 -165.2 -53.3 -110.4
16 C -116.8 97.6 166.9 126.2 -140.7 -96.4 -176.4
17 T 30.5 -178.7 -73.8 137.6 -166.1 -85.6 -122.8
18 T -90.1 164.1 84.6 106.8 -154.3 -114.8 -139.9
19 C -27.5 150.6 38.5 132.1 -141.7 -110.3 -119.2
20 A -55.9 163.3 32.3 143.3 -159.6 -74.8 -69.9
21 C -92.6 51.5 -171.2 135.0 -159.4 -84.6 -156.0
22 A -97.0 176.0 80.4 133.0 -171.3 -84.7 -129.0
23 T -137.8 146.5 142.1 103.9 --- --- -152.5
24 G --- --- 59.6 138.1 -170.7 -85.4 -148.8
25 T -81.3 -179.6 75.5 125.3 -170.9 -83.2 -139.0
26 C -51.9 -167.3 28.6 138.7 -161.2 -102.9 -105.3
27 A -64.3 167.8 46.2 138.8 -166.0 -64.6 -87.5
28 C -110.8 65.5 -174.6 137.4 -151.5 -72.9 -156.3
29 T -97.0 -179.3 56.6 108.7 -169.1 -90.2 -128.3
30 T -63.2 177.1 53.1 111.2 -170.6 -108.1 -132.7
31 C -40.3 169.8 37.3 131.6 -150.1 -129.0 -119.6
32 A -39.4 152.4 39.3 137.5 -167.4 -116.0 -103.9
33 C 67.4 -139.7 -102.8 148.7 170.3 -74.4 -143.6
34 A -77.3 -137.4 34.6 139.1 -179.1 -102.3 -108.9
35 T -49.4 159.9 58.8 130.6 --- --- -134.6
36 G --- --- -69.0 140.8 -178.3 -97.6 -137.1
37 T -65.6 -172.2 59.2 136.6 -154.4 -111.3 -123.7
38 C 23.8 -152.6 -64.6 148.6 -165.7 -77.4 -116.6
39 A -65.7 174.0 43.9 135.9 -158.2 -70.3 -94.9
40 C -107.5 72.3 177.5 131.8 -145.5 -90.9 -167.1
41 T 39.5 -179.9 -86.2 132.6 -165.5 -80.2 -131.5
42 T -90.6 165.1 84.0 101.7 -161.8 -97.5 -149.8
43 C -48.2 168.9 53.5 124.8 -152.1 -94.1 -129.8
44 A -57.2 170.8 35.0 140.5 -144.6 -113.7 -79.9
45 C 27.4 -88.5 -96.6 142.4 -177.7 -77.1 -142.0
46 A -179.7 154.9 158.3 138.5 -150.5 -97.1 -145.4
47 T 31.5 -159.3 -69.4 162.0 --- --- -112.4

Strand II
base alpha beta gamma delta epsilon zeta chi
1 A -46.7 -167.7 32.9 151.0 --- --- -104.7
2 G -57.3 141.8 59.9 127.2 -178.0 -97.8 -117.8
3 T -76.9 -164.2 38.6 126.9 -143.1 -133.5 -118.0
4 G -14.8 -108.4 -60.4 147.2 -179.3 -64.7 -132.2
5 A -84.8 167.6 65.9 134.9 -155.2 -96.3 -123.0
6 A -52.9 145.6 58.0 135.1 -161.6 -107.7 -120.5
7 G -75.2 -175.0 53.2 147.7 -156.2 -133.9 -100.7
8 T -51.5 -87.8 -53.3 154.1 -174.9 -81.7 -124.8
9 G -73.9 142.9 56.8 138.4 -168.3 -61.1 -140.0
10 T -85.5 167.9 65.6 129.4 -121.0 -169.5 -117.1
11 A -114.5 -167.5 92.9 136.0 -157.2 -81.1 -140.2
12 C --- --- 71.7 138.2 -175.1 -89.8 -152.8
13 A -73.0 129.7 92.2 147.8 --- --- -147.1
14 G 15.5 108.1 32.7 136.9 -149.7 -142.8 -102.4
15 T -73.9 -165.9 37.3 136.2 -169.0 -162.7 -104.9
16 G -10.0 -118.7 -48.1 152.5 -179.4 -72.4 -123.9
17 A -74.0 168.0 59.1 145.7 -164.7 -108.1 -105.9
18 A -28.1 140.6 45.0 145.0 -164.8 -123.5 -100.9
19 G -58.9 175.2 46.1 145.6 -165.0 -139.4 -96.3
20 T 59.5 171.5 -77.0 138.4 -160.5 -94.1 -118.2
21 G 45.1 -168.9 -67.7 149.6 179.4 -104.7 -120.0
22 T -76.6 175.1 65.8 122.7 -165.3 -131.1 -124.3
23 A -67.5 175.1 74.7 138.4 -167.1 -86.9 -130.7
24 C --- --- 76.3 118.8 -154.3 -85.0 -162.5
25 A -57.4 158.7 57.9 141.8 --- --- -110.5
26 G -43.4 132.6 45.4 137.8 -164.4 -135.4 -95.6
27 T -64.5 -175.4 38.5 135.7 -133.0 -149.5 -107.5
28 G -85.6 178.2 67.8 116.8 -162.2 -95.6 -138.7
29 A 20.2 -147.5 -85.6 155.0 179.3 -86.3 -121.0
30 A -57.2 157.5 58.3 130.0 -137.0 -117.5 -121.6
31 G -58.4 154.9 52.8 138.0 -166.6 -108.9 -108.9
32 T -70.5 -159.3 40.7 137.9 -148.3 -137.6 -113.8
33 G -67.7 175.1 59.2 129.9 -177.0 -89.7 -134.8
34 T -66.1 -179.1 49.1 126.0 -172.1 -118.9 -109.9
35 A -72.9 -164.8 52.9 144.6 -170.4 -86.8 -110.5
36 C --- --- -74.8 131.9 -156.7 -70.0 -155.0
37 A -123.9 62.9 173.1 161.2 --- --- -147.5
38 G -28.9 129.8 57.7 131.3 -157.8 -73.9 -116.3
39 T -71.4 -166.9 25.4 129.0 -157.9 -138.4 -111.8
40 G -152.8 94.3 179.0 141.9 -157.7 -60.3 -154.1
41 A -55.3 -176.4 33.0 137.5 166.0 -69.3 -101.3
42 A -50.6 163.6 53.6 133.5 -173.0 -102.7 -109.5
43 G -58.7 172.9 49.5 137.2 -175.2 -109.6 -99.4
44 T -12.4 -124.9 -55.1 143.0 -156.6 -90.3 -124.4
45 G -79.9 -179.5 69.9 133.4 -151.5 -97.7 -130.7
46 T 46.1 -178.9 -75.0 137.0 170.2 -82.7 -118.4
47 A --- 180.0 81.6 143.1 -164.1 -105.4 -127.0
****************************************************************************
Sugar conformational parameters:

Note: v0: C4'-O4'-C1'-C2'
v1: O4'-C1'-C2'-C3'
v2: C1'-C2'-C3'-C4'
v3: C2'-C3'-C4'-O4'
v4: C3'-C4'-O4'-C1'

tm: amplitude of pseudorotation of the sugar ring
P: phase angle of pseudorotation of the sugar ring

Strand I
base v0 v1 v2 v3 v4 tm P Puckering
1 T -28.4 36.7 -30.9 15.0 8.2 36.2 148.5 C2'-endo
2 C -23.9 31.9 -27.4 14.0 6.2 31.5 150.3 C2'-endo
3 A -26.3 39.8 -37.3 22.9 1.8 40.1 158.6 C2'-endo
4 C -33.1 33.4 -22.0 3.7 18.2 34.3 129.9 C1'-exo
5 T -41.7 38.2 -21.5 -2.2 27.8 41.7 121.0 C1'-exo
6 T -37.8 37.9 -23.9 2.7 21.9 39.0 127.8 C1'-exo
7 C -29.2 35.8 -29.1 12.6 10.3 35.5 145.0 C2'-endo
8 A -27.6 39.7 -36.1 21.0 3.9 39.6 155.6 C2'-endo
9 C -46.2 57.3 -43.2 20.0 14.5 53.7 143.6 C1'-exo
10 A -22.7 37.4 -37.6 25.1 -1.6 39.1 163.9 C2'-endo
11 T -35.3 43.9 -35.5 15.9 11.8 43.1 145.5 C2'-endo
12 G -10.6 19.9 -21.1 15.1 -2.9 21.5 169.1 C2'-endo
13 T -29.2 30.8 -21.5 5.2 15.1 31.3 133.4 C1'-exo
14 C -33.8 34.6 -23.0 3.7 19.2 35.6 130.1 C1'-exo
15 A 0.2 19.0 -29.5 30.4 -19.5 31.1 198.9 C3'-exo
16 C -42.4 37.2 -18.9 -5.1 29.4 41.6 117.0 C1'-exo
17 T -11.6 20.6 -21.6 15.0 -2.2 22.1 167.3 C2'-endo
18 T -40.1 30.5 -10.3 -12.5 32.9 39.1 105.3 O4'-endo
19 C -36.6 44.2 -34.4 14.1 13.6 43.2 142.8 C1'-exo
20 A -23.3 39.4 -39.3 27.0 -2.6 40.7 164.7 C2'-endo
21 C -26.2 32.9 -27.9 13.0 8.2 33.0 147.7 C2'-endo
22 A -30.6 36.7 -29.5 12.3 11.4 36.5 143.8 C1'-exo
23 T -36.5 36.1 -22.1 1.6 21.5 37.3 126.3 C1'-exo
24 G -13.7 20.9 -20.2 12.4 0.8 21.6 159.6 C2'-endo
25 T -32.0 32.1 -20.5 2.4 18.7 33.2 128.1 C1'-exo
26 C -18.8 32.2 -33.1 22.4 -2.4 34.2 165.6 C2'-endo
27 A -33.3 41.9 -34.5 16.0 10.5 41.3 146.7 C2'-endo
28 C -26.9 32.1 -25.7 10.8 9.9 31.9 143.7 C1'-exo
29 T -41.1 33.0 -13.4 -9.8 32.2 40.0 109.5 C1'-exo
30 T -40.7 33.6 -15.1 -8.0 30.9 39.8 112.3 C1'-exo
31 C -29.2 35.1 -27.8 11.3 11.2 34.8 143.1 C1'-exo
32 A -22.2 32.7 -30.5 18.2 2.4 33.1 157.4 C2'-endo
33 C -17.5 31.2 -32.7 22.9 -3.6 33.5 167.6 C2'-endo
34 A -6.5 22.3 -28.7 25.2 -12.1 28.8 185.5 C3'-exo
35 T -35.2 41.5 -31.7 12.0 14.3 40.8 141.0 C1'-exo
36 G -23.7 34.3 -31.1 18.0 3.5 34.1 155.5 C2'-endo
37 T -23.3 34.7 -32.4 19.4 2.3 35.0 157.7 C2'-endo
38 C 10.3 8.5 -22.7 28.8 -25.0 29.0 218.5 C4'-endo
39 A -30.8 40.3 -33.7 16.8 8.6 39.4 148.8 C2'-endo
40 C -35.0 36.8 -24.9 5.5 18.3 37.1 132.2 C1'-exo
41 T -10.8 16.4 -15.9 9.9 0.5 16.9 160.1 C2'-endo
42 T -42.3 26.7 -2.1 -22.4 40.9 43.1 92.7 O4'-endo
43 C -30.8 35.6 -26.9 9.5 13.3 35.3 139.7 C1'-exo
44 A -25.7 39.1 -36.6 22.7 1.6 39.3 158.9 C2'-endo
45 C -20.5 32.6 -31.8 20.8 -0.4 33.5 162.0 C2'-endo
46 A -20.0 29.7 -28.2 16.8 1.8 30.3 158.2 C2'-endo
47 T -14.3 34.3 -40.6 33.0 -12.1 40.6 178.4 C2'-endo

Strand II
base v0 v1 v2 v3 v4 tm P Puckering
1 A -14.3 31.8 -35.7 28.2 -8.9 35.8 175.3 C2'-endo
2 G -31.5 33.5 -23.6 5.7 16.3 34.1 133.9 C1'-exo
3 T -28.2 33.4 -25.8 9.8 11.6 33.0 141.3 C1'-exo
4 G 7.9 9.0 -21.2 26.1 -21.7 26.1 215.6 C3'-exo
5 A -32.3 39.1 -31.0 13.1 12.0 38.6 143.6 C1'-exo
6 A -28.6 37.4 -32.0 15.9 7.9 37.1 149.5 C2'-endo
7 G -20.5 36.2 -37.3 26.1 -3.7 38.3 166.8 C2'-endo
8 T 7.0 11.0 -23.4 27.6 -22.0 27.7 212.3 C3'-exo
9 G -27.7 37.9 -33.9 18.0 5.9 38.1 152.8 C2'-endo
10 T -42.9 46.5 -31.7 8.1 21.2 46.0 133.6 C1'-exo
11 A -34.6 34.5 -22.7 3.7 19.1 35.6 129.6 C1'-exo
12 C -16.4 24.5 -23.2 13.8 1.7 25.0 158.0 C2'-endo
13 A -42.1 46.6 -33.9 10.6 19.0 46.3 137.1 C1'-exo
14 G -31.0 42.0 -36.3 19.2 7.1 41.3 151.4 C2'-endo
15 T -29.6 39.9 -34.1 17.6 7.4 39.2 150.5 C2'-endo
16 G 11.6 7.8 -22.7 29.6 -26.2 29.9 220.5 C4'-endo
17 A -29.1 42.2 -38.7 23.2 3.5 42.2 156.6 C2'-endo
18 A -32.4 44.6 -39.5 21.7 6.5 44.3 153.0 C2'-endo
19 G -18.1 32.5 -33.6 23.8 -3.7 34.5 167.5 C2'-endo
20 T -2.4 13.8 -19.2 17.7 -10.0 19.5 191.2 C3'-exo
21 G 3.5 14.4 -25.5 28.0 -20.0 28.2 205.2 C3'-exo
22 T -38.5 36.3 -21.2 -0.5 24.0 38.6 123.4 C1'-exo
23 A -17.1 29.0 -30.0 20.3 -2.1 31.0 165.6 C2'-endo
24 C -15.7 7.4 2.7 -11.4 17.0 16.9 80.9 O4'-endo
25 A -24.3 38.2 -36.8 23.2 0.4 39.0 160.7 C2'-endo
26 G -28.8 40.1 -36.0 20.1 5.3 40.1 154.0 C2'-endo
27 T -31.2 39.0 -31.2 14.0 10.7 38.0 145.2 C2'-endo
28 G -34.8 30.6 -15.7 -4.4 25.1 34.6 116.9 C1'-exo
29 A -2.0 20.9 -30.6 30.0 -17.8 31.6 194.8 C3'-exo
30 A -37.5 42.2 -31.0 10.0 17.0 41.9 137.8 C1'-exo
31 G -17.5 28.3 -27.9 18.2 -0.6 29.2 162.5 C2'-endo
32 T -31.7 39.7 -32.1 14.6 10.6 38.9 145.7 C2'-endo
33 G -29.1 32.5 -23.9 7.9 13.3 32.4 137.7 C1'-exo
34 T -35.6 39.5 -28.6 9.1 16.1 39.1 137.0 C1'-exo
35 A -12.9 26.9 -30.3 23.4 -6.7 30.4 174.1 C2'-endo
36 C 14.1 -6.4 -2.7 10.6 -15.7 15.4 259.9 O4'-exo
37 A 4.4 16.9 -30.6 33.5 -24.1 33.9 205.7 C3'-exo
38 G -33.0 39.4 -31.5 13.1 12.3 39.2 143.5 C1'-exo
39 T -22.3 30.2 -26.3 13.5 5.6 30.0 151.2 C2'-endo
40 G 4.2 10.6 -20.3 22.9 -17.3 23.1 208.4 C3'-exo
41 A -25.3 35.9 -32.8 18.7 4.0 36.1 155.3 C2'-endo
42 A -27.4 37.0 -32.5 17.2 6.4 36.9 151.8 C2'-endo
43 G -12.2 24.9 -27.4 20.7 -5.4 27.6 172.6 C2'-endo
44 T 8.8 5.7 -16.9 21.8 -19.6 22.2 220.5 C4'-endo
45 G -30.4 37.6 -30.7 13.8 10.2 37.2 145.7 C2'-endo
46 T -8.0 21.1 -25.0 20.8 -8.4 25.0 180.1 C3'-exo
47 A -20.8 34.7 -35.1 23.6 -1.8 36.4 164.4 C2'-endo
****************************************************************************
Same strand P--P and C1'--C1' virtual bond distances

Strand I Strand II
base P--P C1'--C1' base P--P C1'--C1'
1 T/C 6.8 5.1 1 A/G 7.0 5.1
2 C/A 6.3 4.7 2 G/T 6.0 5.0
3 A/C 6.5 4.1 3 T/G 6.2 5.0
4 C/T 6.5 5.5 4 G/A 7.0 5.5
5 T/T 6.5 5.0 5 A/A 7.1 5.2
6 T/C 6.6 5.3 6 A/G 6.8 4.8
7 C/A 6.7 5.0 7 G/T 5.9 4.9
8 A/C 6.6 3.9 8 T/G 7.1 5.7
9 C/A 6.6 5.9 9 G/T 6.7 5.3
10 A/T 6.8 5.2 10 T/A 6.9 4.9
11 T/G --- 5.0 11 A/C --- 5.5
12 G/T --- 5.5 12 C/A --- 5.1
13 T/C 7.0 4.9 13 A/G 6.5 4.7
14 C/A 6.4 5.0 14 G/T 6.4 4.7
15 A/C 6.8 3.9 15 T/G 6.3 5.0
16 C/T 6.7 5.7 16 G/A 7.1 5.5
17 T/T 6.4 4.6 17 A/A 6.9 5.2
18 T/C 6.9 4.9 18 A/G 6.7 4.6
19 C/A 6.5 5.0 19 G/T 6.2 5.0
20 A/C 6.7 3.9 20 T/G 6.7 5.0
21 C/A 6.3 5.4 21 G/T 6.9 5.5
22 A/T 7.1 5.0 22 T/A 7.0 4.9
23 T/G --- 5.4 23 A/C --- 5.5
24 G/T --- 5.3 24 C/A --- 4.7
25 T/C 6.9 5.1 25 A/G 6.8 5.0
26 C/A 6.3 4.7 26 G/T 6.1 5.0
27 A/C 6.7 4.2 27 T/G 6.6 5.4
28 C/T 6.3 5.4 28 G/A 7.1 4.8
29 T/T 6.5 4.9 29 A/A 6.7 5.4
30 T/C 6.6 5.1 30 A/G 7.0 4.7
31 C/A 6.2 5.1 31 G/T 6.0 5.3
32 A/C 6.7 4.6 32 T/G 6.9 5.3
33 C/A 7.3 5.5 33 G/T 6.8 5.1
34 A/T 6.2 4.5 34 T/A 6.6 4.7
35 T/G --- 5.2 35 A/C --- 5.5
36 G/T --- 5.5 36 C/A --- 5.1
37 T/C 6.8 5.1 37 A/G 7.0 4.8
38 C/A 6.5 4.6 38 G/T 6.1 4.7
39 A/C 6.7 4.1 39 T/G 6.8 5.4
40 C/T 6.4 5.6 40 G/A 6.6 5.1
41 T/T 6.4 4.6 41 A/A 7.0 5.1
42 T/C 6.7 5.2 42 A/G 6.9 4.7
43 C/A 6.7 5.0 43 G/T 6.0 5.1
44 A/C 6.5 3.9 44 T/G 6.9 5.6
45 C/A 6.6 5.4 45 G/T 6.8 4.8
46 A/T 7.3 5.4 46 T/A 7.1 5.2
****************************************************************************
Helix radius (radial displacement of P, O4', and C1' atoms in local helix
frame of each dimer)

Strand I Strand II
step P O4' C1' P O4' C1'
1 TC/GA 9.9 6.9 6.3 9.7 7.2 6.5
2 CA/TG 9.2 5.9 5.2 9.3 6.8 5.9
3 AC/GT 9.1 6.3 5.8 12.7 9.8 9.1
4 CT/AG 11.2 8.1 7.6 11.0 8.5 7.8
5 TT/AA 11.1 8.3 7.6 9.9 7.3 6.6
6 TC/GA 10.0 7.2 6.5 9.0 6.2 5.5
7 CA/TG 8.7 6.0 5.2 10.0 7.5 6.6
8 AC/GT 11.0 9.3 8.7 15.1 12.4 12.0
9 CA/TG 8.3 6.1 5.5 9.8 7.5 6.6
10 AT/AT 11.7 9.0 8.3 10.3 7.1 6.5
11 TG/CA ---- 6.6 5.9 10.1 8.5 7.6
12 GT/AC 12.3 10.2 9.5 ---- 6.5 6.1
13 TC/GA 9.2 6.1 5.4 10.1 7.6 6.7
14 CA/TG 10.1 6.7 5.9 8.6 6.2 5.4
15 AC/GT 9.8 7.5 7.3 14.8 12.0 11.3
16 CT/AG 10.9 7.6 6.9 9.9 7.3 6.6
17 TT/AA 11.7 8.6 7.9 8.9 6.6 5.9
18 TC/GA 9.0 5.9 5.2 10.2 7.1 6.6
19 CA/TG 8.8 5.7 5.1 9.0 6.2 5.4
20 AC/GT 8.2 4.6 4.2 11.5 8.0 7.6
21 CA/TG 9.8 7.2 6.4 9.8 6.9 6.3
22 AT/AT 8.9 5.9 5.3 11.5 8.2 7.6
23 TG/CA ---- 7.3 6.4 8.4 6.5 5.7
24 GT/AC 12.5 9.8 9.2 ---- 6.3 5.9
25 TC/GA 8.8 5.8 5.2 10.1 7.5 6.8
26 CA/TG 9.7 6.3 5.9 8.6 5.7 5.0
27 AC/GT 9.8 7.6 7.3 14.8 12.4 11.6
28 CT/AG 12.0 8.9 8.2 10.0 7.7 7.1
29 TT/AA 10.1 7.2 6.5 10.4 7.4 6.6
30 TC/GA 9.1 6.9 6.3 11.0 8.3 7.5
31 CA/TG 9.1 6.3 5.5 8.7 6.2 5.3
32 AC/GT 9.9 7.1 6.7 12.7 10.1 9.4
33 CA/TG 10.1 7.4 6.9 9.0 6.5 5.8
34 AT/AT 9.6 6.3 5.7 10.2 6.7 6.3
35 TG/CA ---- 7.6 7.1 9.7 8.4 7.6
36 GT/AC 10.5 8.1 7.4 ---- 6.4 5.8
37 TC/GA 9.1 5.7 5.2 9.5 6.9 6.1
38 CA/TG 9.0 5.6 4.9 9.7 6.8 6.1
39 AC/GT 9.3 6.3 5.7 11.9 9.0 8.2
40 CT/AG 10.9 7.7 7.1 10.3 8.2 7.5
41 TT/AA 11.6 8.5 7.8 9.3 6.6 5.9
42 TC/GA 9.8 7.1 6.4 10.0 7.3 6.6
43 CA/TG 8.4 5.2 4.5 9.7 6.6 5.8
44 AC/GT 9.5 5.8 5.3 11.2 8.0 7.4
45 CA/TG 9.0 6.3 5.6 9.9 6.8 6.3
46 AT/AT 11.7 8.2 7.7 9.9 6.6 6.0
****************************************************************************
Position (Px, Py, Pz) and local helical axis vector (Hx, Hy, Hz)
for each dinucleotide step

bp Px Py Pz Hx Hy Hz
1 TC/GA 75.44 1.14 21.22 0.15 0.98 -0.16
2 CA/TG 74.90 4.60 21.48 0.13 0.97 -0.22
3 AC/GT 73.89 7.47 17.84 0.23 0.95 -0.20
4 CT/AG 76.29 9.69 16.33 0.22 0.94 -0.25
5 TT/AA 78.11 12.51 15.55 0.24 0.95 -0.20
6 TC/GA 80.75 15.17 14.90 0.22 0.93 -0.30
7 CA/TG 81.78 18.36 15.48 0.25 0.96 -0.09
8 AC/GT 83.43 24.24 20.07 0.22 0.87 -0.44
9 CA/TG 81.67 25.11 13.36 0.07 0.96 -0.26
10 AT/AT 82.47 29.45 15.06 0.03 0.92 -0.39
11 TG/CA 82.16 31.26 11.63 0.12 0.90 -0.42
12 GT/AC 85.49 34.14 12.95 0.28 0.85 -0.45
13 TC/GA 82.35 38.20 11.18 0.22 0.90 -0.38
14 CA/TG 84.08 41.23 10.52 0.13 0.91 -0.40
15 AC/GT 78.63 44.43 7.96 0.13 0.94 -0.32
16 CT/AG 83.67 46.16 5.57 0.18 0.86 -0.47
17 TT/AA 83.76 48.75 3.31 0.18 0.94 -0.31
18 TC/GA 87.04 51.47 2.63 0.20 0.84 -0.50
19 CA/TG 87.67 53.91 0.20 0.34 0.89 -0.31
20 AC/GT 90.32 57.33 -0.04 -0.00 0.98 -0.21
21 CA/TG 89.56 61.10 0.92 0.08 0.94 -0.33
22 AT/AT 89.59 64.14 -1.59 -0.06 0.97 -0.22
23 TG/CA 89.72 67.75 -0.47 -0.09 0.94 -0.32
24 GT/AC 92.17 69.82 -3.00 -0.02 0.87 -0.50
25 TC/GA 89.01 74.21 -1.77 -0.09 0.93 -0.36
26 CA/TG 90.57 77.49 -3.28 -0.16 0.92 -0.35
27 AC/GT 83.88 80.16 -0.20 -0.17 0.96 -0.22
28 CT/AG 83.66 81.83 -5.55 -0.25 0.89 -0.37
29 TT/AA 84.47 84.91 -7.26 -0.20 0.92 -0.34
30 TC/GA 84.49 88.15 -8.14 -0.16 0.90 -0.40
31 CA/TG 81.64 89.71 -11.42 -0.22 0.89 -0.39
32 AC/GT 85.66 93.79 -13.25 -0.25 0.92 -0.31
33 CA/TG 83.01 97.33 -11.28 -0.15 0.97 -0.21
34 AT/AT 81.12 100.67 -11.91 -0.28 0.96 0.02
35 TG/CA 80.32 102.29 -14.56 -0.55 0.76 -0.36
36 GT/AC 80.69 105.99 -15.25 -0.29 0.88 -0.37
37 TC/GA 80.46 110.02 -14.40 -0.27 0.89 -0.36
38 CA/TG 80.10 113.16 -15.43 -0.19 0.93 -0.30
39 AC/GT 77.67 116.30 -14.01 -0.21 0.95 -0.23
40 CT/AG 75.48 119.05 -14.80 -0.20 0.95 -0.24
41 TT/AA 73.39 121.55 -15.95 -0.26 0.95 -0.18
42 TC/GA 73.44 124.53 -18.01 -0.22 0.95 -0.23
43 CA/TG 70.31 126.64 -20.11 -0.22 0.94 -0.26
44 AC/GT 72.08 130.23 -22.11 -0.16 0.98 -0.09
45 CA/TG 71.73 133.84 -21.31 -0.10 0.99 -0.04
46 AT/AT 72.77 137.37 -22.76 -0.21 0.98 -0.06