COORDINATES INPUT TAKEN FROM ::AANLAM.PDB RESIDUE NUMBERS TAKEN FROM ::AMBER.HEL The basepair Y-axis is along C6--C8 direction. Local Step Parameters: Tilt Roll Twist Dx Dy Dz --------------------------------------------------------------------- 2 A:T 41 1.26 3.05 -43.96 1.26 -1.26 3.07 4 A:T 39 2.97 7.21 -39.08 -0.08 -1.07 3.23 6 A:T 37 2.15 7.49 -37.56 0.15 -0.93 3.57 8 A:T 35 1.56 1.09 -38.41 0.20 -0.44 3.80 10 A:T 33 0.58 0.47 -36.86 -0.02 -0.04 3.80 12 A:T 31 0.83 4.36 -36.58 -0.16 0.12 3.56 14 A:T 29 0.31 6.27 -38.55 -0.29 -0.11 3.28 16 A:T 27 -0.71 6.55 -38.60 -0.06 -0.45 3.15 18 A:T 25 0.77 -4.34 -47.33 -1.35 -1.18 2.74 20 A:T 23 --------------------------------------------------------------------- Av. 1.08 3.57 -39.66 -0.04 -0.59 3.36 Std.Dev. 1.01 3.71 3.39 0.63 0.50 0.34 --------------------------------------------------------------------- Local Helical Parameters: Inclin. Tip Twist dx dy dz --------------------------------------------------------------------- 2 A:T 41 -3.78 1.56 -44.08 1.40 1.81 3.11 4 A:T 39 -10.02 4.11 -39.82 0.68 0.26 3.37 6 A:T 37 -10.85 3.10 -38.33 0.32 0.55 3.67 8 A:T 35 -1.57 2.24 -38.46 0.50 0.54 3.80 10 A:T 33 -0.70 0.87 -36.86 -0.02 0.06 3.80 12 A:T 31 -6.56 1.24 -36.84 -0.87 -0.13 3.52 14 A:T 29 -8.89 0.44 -39.04 -0.65 -0.40 3.25 16 A:T 27 -9.27 -1.00 -39.14 -0.15 -0.18 3.18 18 A:T 25 4.94 0.87 -47.52 1.78 -1.63 2.64 20 A:T 23 --------------------------------------------------------------------- Av. -5.19 1.49 -40.01 0.33 0.10 3.37 Std.Dev. 5.01 1.42 3.33 0.83 0.86 0.36 --------------------------------------------------------------------- 1 Molecule has been reoriented along best linear axis obtained from C1' atoms. Molecule rotated along( 0.9625 -0.2712 0.0000) by 174.048 Deg. and translated by 0.634 1.315A along X and Y directions. GLOBAL Helical Parameters: Inclin. Tip Twist dx dy dz --------------------------------------------------------------------- 2 A:T 41 -9.78 5.03 -44.71 0.09 1.75 3.19 4 A:T 39 -10.53 -0.13 -39.61 0.38 1.22 3.37 6 A:T 37 -7.70 0.55 -37.92 -0.38 0.68 3.66 8 A:T 35 -6.79 3.05 -38.69 -0.32 -0.03 3.82 10 A:T 33 -6.17 -0.37 -36.98 0.04 -0.11 3.79 12 A:T 31 -4.33 -3.40 -36.58 -0.15 0.20 3.53 14 A:T 29 -2.00 -1.14 -38.58 -0.64 0.28 3.28 16 A:T 27 -2.53 3.54 -38.50 -0.89 -0.23 3.17 18 A:T 25 -6.87 6.77 -47.72 -0.27 -0.81 2.91 20 A:T 23 -7.41 -3.79 -0.42 -1.98 --------------------------------------------------------------------- Av. -6.41 1.01 -39.92 -0.26 0.10 3.41 Std.Dev. 2.65 3.32 3.54 0.35 0.98 0.29 --------------------------------------------------------------------- Intra base-pair Parameters: PROP. BUCKLE OPENING GLYCOSIDIC C8..C6 C1..C1 --------------------------------------------------------------------- 2 A:T 41 -11.28 -7.73 16.99 56.31 54.25 9.86 10.62 4 A:T 39 -4.43 -10.62 19.42 53.71 54.34 9.81 10.66 6 A:T 37 5.18 -12.00 19.04 54.47 53.73 9.80 10.65 8 A:T 35 11.98 -5.19 19.79 53.38 52.95 9.84 10.74 10 A:T 33 17.36 2.80 22.45 52.74 50.61 9.84 10.84 12 A:T 31 13.18 12.69 22.56 53.55 50.22 9.80 10.80 14 A:T 29 3.08 19.52 20.03 54.89 52.49 9.73 10.61 16 A:T 27 -6.95 20.76 16.71 55.86 55.94 9.68 10.42 18 A:T 25 -11.12 20.79 19.48 54.79 53.24 9.71 10.56 20 A:T 23 -28.55 4.47 15.93 54.21 55.43 9.78 10.57 --------------------------------------------------------------------- Av. -1.16 4.55 19.24 54.39 53.32 9.79 10.65 Std.Dev. 13.32 12.53 2.12 1.06 1.77 0.06 0.12 --------------------------------------------------------------------- 1 LOCAL HELIX ORIGINS LOCAL HELIX AXES 1.267 -0.316 -0.012 -0.0856 -0.0857 0.9926 -0.678 -0.749 2.798 0.0309 -0.0677 0.9972 -0.240 -0.668 6.195 0.0477 -0.0524 0.9975 -0.207 -0.973 9.866 -0.0519 0.0761 0.9957 0.071 -0.167 13.606 -0.0294 0.0932 0.9952 0.783 -0.100 17.428 -0.0891 0.0099 0.9960 0.634 0.239 20.918 -0.1216 -0.0178 0.9924 0.175 0.720 24.186 -0.1355 -0.0398 0.9900 2.151 0.453 27.386 0.0289 -0.2267 0.9735 BASE/B.P. CENTERS BASE/B.P. NORMALS -0.518 -1.677 -0.442 -0.1275 -0.1392 0.9820 -1.244 -0.301 2.752 -0.1287 -0.0798 0.9885 -0.733 -0.272 6.118 -0.1035 0.0255 0.9943 -0.213 -0.245 9.776 -0.0299 0.1097 0.9935 0.047 -0.107 13.599 -0.0163 0.1192 0.9927 -0.025 0.250 17.386 -0.0013 0.1091 0.9940 0.029 0.697 20.919 0.0337 0.0343 0.9988 0.049 0.914 24.203 0.0333 -0.0753 0.9966 -0.234 0.822 27.370 -0.0350 -0.1601 0.9865 0.877 1.825 30.280 0.0282 -0.1660 0.9857 1 ANGLE BETWEEN SUCCESSIVE LOCAL HELIX AXES: 1. 0.00 6.76 7.88 9.48 10.76 5.49 4.40 3.89 10.48 2. 6.76 0.00 1.30 9.52 9.86 8.20 9.21 9.69 9.22 3. 7.88 1.30 0.00 9.33 9.45 8.62 9.92 10.55 10.15 4. 9.48 9.52 9.33 0.00 1.61 4.35 6.71 8.20 18.08 5. 10.76 9.86 9.45 1.61 0.00 5.87 8.28 9.76 18.76 6. 5.49 8.20 8.62 4.35 5.87 0.00 2.46 3.91 15.25 7. 4.40 9.21 9.92 6.71 8.28 2.46 0.00 1.49 14.84 8. 3.89 9.69 10.55 8.20 9.76 3.91 1.49 0.00 14.33 9. 10.48 9.22 10.15 18.08 18.76 15.25 14.84 14.33 0.00 ANGLE BETWEEN SUCCESSIVE BASE/BASE-PAIR NORMALS: 1. 0.00 3.43 9.58 15.38 16.18 16.03 13.64 9.97 5.44 9.07 2. 3.43 0.00 6.22 12.27 13.12 13.09 11.41 9.31 7.07 10.27 3. 9.58 6.22 0.00 6.41 7.34 7.57 7.89 9.75 11.36 13.36 4. 15.38 12.27 6.41 0.00 0.95 1.64 5.66 11.22 15.51 16.20 5. 16.18 13.12 7.34 0.95 0.00 1.03 5.66 11.52 16.09 16.60 6. 16.03 13.09 7.57 1.64 1.03 0.00 4.74 10.77 15.60 15.91 7. 13.64 11.41 7.89 5.66 5.66 4.74 0.00 6.28 11.86 11.52 8. 9.97 9.31 9.75 11.22 11.52 10.77 6.28 0.00 6.27 5.25 9. 5.44 7.07 11.36 15.51 16.09 15.60 11.86 6.27 0.00 3.64 10. 9.07 10.27 13.36 16.20 16.60 15.91 11.52 5.25 3.64 0.00 1PHOSPHATE ATOMIC COORDINATES & P--P DISTANCES R PHI Z DELP DELZ P--P Strand : 1 P 1. 8.21 23.52 -0.14 -39.41 4.10 6.96 P 2. 8.44 -15.89 3.97 -40.41 3.54 7.12 P 3. 9.31 -56.30 7.51 -33.89 4.50 7.13 P 4. 9.63 -90.19 12.01 -36.75 3.84 7.14 P 5. 9.46 -126.94 15.85 -39.41 3.25 7.14 P 6. 9.41 -166.35 19.10 -38.84 3.23 7.14 P 7. 9.71 154.80 22.33 -36.98 3.34 7.17 P 8. 10.25 117.82 25.67 -34.29 3.83 7.14 P 9. 10.21 83.54 29.49 Strand : 2 P 1. 8.30 -48.07 30.77 39.98 -3.97 7.16 P 2. 9.00 -8.09 26.80 40.70 -2.98 7.18 P 3. 9.68 32.61 23.81 31.91 -4.67 7.13 P 4. 9.89 64.52 19.14 33.22 -4.41 7.10 P 5. 9.50 97.74 14.73 37.30 -3.85 7.11 P 6. 9.18 135.04 10.88 39.87 -3.12 7.17 P 7. 9.71 174.91 7.77 35.60 -3.74 7.17 P 8. 10.24 -149.49 4.03 36.18 -3.39 7.15 P 9. 10.03 -113.31 0.64 INTER-CHAIN P--P DISTANCES STRAND 2 --> STRAND 1 P 1. 32.38 27.35 24.04 20.36 18.34 18.12 19.08 18.88 16.99 P 2. 27.20 22.87 21.23 19.28 18.48 18.41 18.47 17.18 14.31 P 3. 23.32 20.69 21.05 20.35 19.70 18.71 17.16 14.63 11.52 P 4. 19.87 19.20 20.66 20.35 19.28 17.41 14.87 12.67 12.04 P 5. 18.72 19.30 20.45 19.53 17.57 14.92 12.34 12.45 15.39 P 6. 19.17 19.65 19.41 17.43 14.71 12.26 11.76 15.36 20.41 P 7. 19.57 19.03 17.04 14.25 11.92 11.91 14.95 20.54 25.92 P 8. 19.11 17.20 13.63 11.15 11.49 15.11 20.29 26.23 31.00 P 9. 16.95 14.07 10.28 10.88 14.98 20.45 25.99 31.36 35.12 1 BACKBONE AND GLYCOSIDIC TORSION ANGLES P-O5' O5'-C5' C5'-C4' C4'-C3' C3'-O3' O3'- P C1'-N ALPHA BETA GAMMA DELTA EPS ZETA CHI 0.0 0.0 178.7 128.5 -57.5 95.7 -143.1 63.0 -165.8 175.6 147.5 -88.6 -162.7 159.4 64.8 -150.4 166.8 155.5 -86.1 177.9 179.6 64.2 -154.4 169.4 156.5 -85.7 -170.0 173.9 64.1 -155.1 168.2 156.9 -86.2 -172.6 179.1 64.6 -156.3 169.4 158.1 -85.3 -178.0 179.8 65.4 -156.9 170.1 158.3 -84.3 -178.8 178.8 65.7 -158.9 168.2 161.0 -84.8 176.5 178.5 63.9 -156.3 167.9 156.9 -87.3 -136.7 168.9 57.9 -172.4 166.4 160.8 0.0 0.0 -174.4 0.0 0.0 -179.4 128.7 -57.2 98.2 -146.1 65.0 -166.3 171.7 155.2 -93.0 -159.1 171.8 64.8 -151.6 166.9 157.6 -85.3 170.2 -171.4 65.9 -156.9 173.9 157.7 -82.5 -177.5 -176.8 64.7 -159.2 171.5 156.8 -82.6 -177.0 -171.3 65.1 -160.6 168.7 159.0 -81.5 -175.7 -168.2 64.0 -165.5 166.4 163.9 -83.1 176.0 -167.0 65.2 -163.3 165.8 164.1 -80.7 -177.3 -176.1 64.2 -154.2 158.5 161.1 -78.7 -158.9 -177.5 54.3 -178.0 169.5 161.5 0.0 0.0 -176.4 Avg. 63.7 -160.1 169.7 155.3 -81.7 177.2 -175.9 S.D. 2.8 7.0 4.7 9.6 9.1 30.8 13.0 O4'-C1' C1'-C2' C2'-C3' C3'-C4' C4'-O4' AMPL PHASE CLASS -47.4 47.3 -29.7 3.3 27.6 48.8 127.5 1*EXO -36.0 46.2 -38.4 18.8 10.6 45.3 147.9 1*EXO-2*ENDO -27.6 43.1 -41.0 26.7 0.3 43.4 160.6 2*ENDO -27.4 43.0 -41.1 26.9 0.0 43.4 161.0 2*ENDO -25.7 41.8 -40.8 27.6 -1.5 42.6 163.0 2*ENDO -24.8 41.6 -41.2 28.7 -2.8 42.7 164.6 2*ENDO -24.1 41.2 -41.3 29.2 -3.5 42.7 165.6 2*ENDO -19.9 38.9 -41.6 31.9 -7.9 42.0 171.5 2*ENDO-3*EXO -23.1 39.7 -39.9 28.2 -3.5 41.2 165.8 2*ENDO 7.7 15.8 -31.0 36.7 -28.1 36.0 -149.2 3*EXO-4*ENDO -47.9 48.1 -30.5 3.8 27.6 49.5 128.1 1*EXO -32.4 46.5 -42.2 24.8 4.7 46.3 155.7 2*ENDO -29.3 45.0 -42.5 27.2 1.0 45.3 159.8 2*ENDO -29.0 45.1 -43.1 27.9 0.4 45.7 160.7 2*ENDO -26.7 43.1 -42.1 28.3 -1.3 44.1 162.7 2*ENDO -22.0 40.3 -42.0 31.0 -6.0 42.8 168.9 2*ENDO -12.6 34.4 -41.4 35.8 -14.9 41.4 -178.3 2*ENDO-3*EXO -12.7 34.6 -41.6 36.1 -15.0 41.7 -178.3 2*ENDO-3*EXO -19.2 38.6 -42.0 32.7 -8.8 42.3 172.8 2*ENDO-3*EXO 9.5 14.7 -31.1 37.6 -30.0 37.1 -146.9 3*EXO-4*ENDO Avg. -23.5 39.5 -39.2 27.2 -2.5 43.2 94.2 S.D. 13.9 8.9 4.4 9.0 13.9 3.1 129.4