************************************** ************** **** CURVES+ Version 2.6 04/2014 **** * 22 Aug 16 * ************************************** ************** FILE : 1fzx_0001.pdb ftop : LIS : 1fzx_0001_out LIB : standard lig : ibld : sol : BACK : P wback : 2.90 wbase : 3.50 isym : 1 itst : 0 itnd : 0 itdel : 1 NAXLIM: 1 circ : F line : F zaxe : F fit : T test : F ions : F refo : F axfrm : F frames: F LS fitting of standard bases ...RMS max = 0.020 Strands = 2 Atoms = 486 Units = 24 H removed = 272 Combined strands have 12 levels ... Strand 1 has 12 bases (5'-3'): GGCAAAAAACGG Strand 2 has 12 bases (3'-5'): CCGTTTTTTGCC (A) BP-Axis Xdisp Ydisp Inclin Tip Ax-bend 1) G 1-C 24 -0.69 0.55 6.3 1.4 --- 2) G 2-C 23 -1.11 0.43 3.4 1.3 1.0 3) C 3-G 22 -1.15 0.04 4.3 -4.0 1.2 4) A 4-T 21 -0.95 -0.25 2.2 1.0 1.3 5) A 5-T 20 -1.08 -0.44 -1.0 0.7 1.5 6) A 6-T 19 -1.69 -0.30 -1.0 0.6 2.2 7) A 7-T 18 -1.80 -0.18 -2.6 2.1 2.4 8) A 8-T 17 -1.65 -0.00 -1.2 4.8 2.3 9) A 9-T 16 -1.60 0.29 1.6 7.3 1.8 10) C 10-G 15 -1.98 0.39 1.8 4.0 1.3 11) G 11-C 14 -1.86 0.45 10.3 7.5 1.1 12) G 12-C 13 -1.82 0.49 9.9 9.7 1.2 Average: -1.45 0.12 2.8 3.0 Total bend = 14.9 ( 2 to 11) (B) Intra-BP parameters Strands 1-2 Shear Stretch Stagger Buckle Propel Opening 1) G 1-C 24 -0.86 -0.25 -0.29 -13.9 -15.4 7.0 2) G 2-C 23 -0.10 -0.26 -0.10 -9.8 -13.6 -0.4 3) C 3-G 22 0.09 -0.30 -0.33 -1.0 -4.7 -1.0 4) A 4-T 21 0.08 -0.28 0.27 4.3 -8.5 -3.3 5) A 5-T 20 0.02 -0.28 0.52 11.0 -13.1 -0.2 6) A 6-T 19 0.36 -0.26 0.23 9.0 -17.0 -3.7 7) A 7-T 18 0.23 -0.24 0.32 4.5 -14.5 1.9 8) A 8-T 17 0.09 -0.19 0.32 1.7 -16.9 8.8 9) A 9-T 16 -0.09 -0.25 0.56 -9.3 -24.7 6.8 10) C 10-G 15 0.42 -0.37 0.83 -14.8 -12.5 1.0 11) G 11-C 14 -0.28 -0.28 -0.24 -3.3 -12.4 3.2 12) G 12-C 13 -0.35 -0.26 -0.13 -0.7 -14.4 4.0 Average: -0.03 -0.27 0.16 -1.9 -14.0 2.0 (C) Inter-BP Shift Slide Rise Tilt Roll Twist H-Ris H-Twi 1) G 1/G 2 -0.87 -0.42 3.02 -4.0 4.0 35.8 2.97 36.1 2) G 2/C 3 -0.21 -0.72 2.86 2.0 -2.0 32.3 2.77 32.3 3) C 3/A 4 0.33 -0.63 3.01 0.1 7.6 34.7 2.98 34.9 4) A 4/A 5 0.12 -0.71 2.89 -2.2 -0.1 36.6 2.89 36.6 5) A 5/A 6 -0.25 -0.67 3.19 1.3 -2.1 35.0 3.25 35.0 6) A 6/A 7 0.17 -1.06 3.08 -1.8 -2.0 37.1 3.18 37.1 7) A 7/A 8 0.14 -0.94 3.02 -1.2 -0.8 35.6 3.11 35.8 8) A 8/A 9 -0.31 -0.75 3.16 -2.8 1.3 38.3 3.21 38.6 9) A 9/C 10 -0.83 -0.98 3.04 -4.8 -2.2 36.8 3.09 37.1 10) C 10/G 11 -0.37 -0.75 2.68 4.0 7.3 31.6 2.61 31.8 11) G 11/G 12 -0.61 -0.48 2.96 -6.3 8.8 32.5 2.88 33.9 Average: -0.25 -0.74 2.99 -1.4 1.8 35.1 2.99 35.4 (D) Backbone Parameters Strand 1 Alpha Beta Gamma Delta Epsil Zeta Chi Phase Ampli Puckr 1) G 1 ---- ---- 60.5 116.4 164.3 -91.7 -125.9 103.5 34.9 O1'en 2) G 2 -64.8 -173.3 57.6 136.0 -176.2 -97.8 -123.4 137.7 30.6 C1'ex 3) C 3 -79.7 175.7 59.0 109.8 171.8 -84.1 -128.1 89.3 34.1 O1'en 4) A 4 -67.7 -176.8 58.8 133.4 177.7 -104.2 -119.3 132.7 32.9 C1'ex 5) A 5 -68.7 178.5 57.5 124.2 179.1 -96.6 -124.5 113.6 25.1 C1'ex 6) A 6 -62.4 167.9 61.1 135.3 174.6 -100.4 -124.5 134.9 35.8 C1'ex 7) A 7 -69.4 -172.0 54.4 143.8 165.4 -99.8 -116.5 151.4 34.7 C2'en 8) A 8 -72.0 -163.9 55.8 147.9 165.8 -109.4 -111.6 156.7 35.9 C2'en 9) A 9 -58.3 -172.7 55.9 149.9 168.2 -102.3 -116.6 159.0 35.9 C2'en 10) C 10 -72.7 -163.7 52.7 143.9 170.9 -107.9 -117.1 149.9 35.1 C2'en 11) G 11 -71.1 -161.6 49.2 150.4 157.3 -106.2 -97.8 162.2 36.6 C2'en 12) G 12 -63.5 -154.9 50.1 157.7 ---- ---- -99.5 174.3 40.8 C2'en Strand 2 Alpha Beta Gamma Delta Epsil Zeta Chi Phase Ampli Puckr 1) C 24 -63.5 164.5 55.8 99.8 ---- ---- -130.6 80.4 35.1 O1'en 2) C 23 -58.7 155.7 60.2 101.2 -170.1 -80.1 -139.0 77.8 37.6 O1'en 3) G 22 -72.6 -159.4 50.3 147.1 -177.0 -113.1 -104.8 158.5 32.3 C2'en 4) T 21 -73.7 -166.5 53.3 143.7 168.5 -106.6 -110.6 150.4 35.5 C2'en 5) T 20 -68.2 172.5 63.4 117.4 172.8 -86.6 -139.9 105.1 33.7 O1'en 6) T 19 -70.9 177.4 61.9 115.4 177.9 -85.3 -137.5 100.2 32.3 O1'en 7) T 18 -67.2 176.9 62.5 125.6 176.1 -95.2 -132.3 119.0 33.0 C1'ex 8) T 17 -82.2 171.5 64.5 117.4 171.4 -92.3 -129.5 103.6 34.3 O1'en 9) T 16 -61.3 178.0 61.0 134.2 -173.0 -103.2 -121.3 131.6 37.9 C1'ex 10) G 15 -71.2 -175.4 59.7 127.4 161.8 -87.3 -116.5 121.6 35.1 C1'ex 11) C 14 -75.7 177.9 57.2 112.0 168.5 -85.3 -118.0 96.1 35.5 O1'en 12) C 13 ---- ---- -62.6 111.3 -178.5 -80.1 -128.0 93.0 34.4 O1'en (E) Groove parameters Level W12 D12 W21 D21 1.5 2.0 G 2 2.5 3.0 C 3 3.5 7.6 4.2 4.0 A 4 7.1 4.4 4.5 6.3 4.7 11.2 6.6 5.0 A 5 5.4 4.6 11.5 6.2 5.5 4.8 4.6 11.4 5.6 6.0 A 6 4.3 4.7 11.5 5.9 6.5 4.2 4.8 10.9 6.6 7.0 A 7 4.1 4.7 10.4 6.5 7.5 3.7 4.7 10.2 6.6 8.0 A 8 3.3 4.7 10.1 6.8 8.5 3.6 4.6 10.4 6.9 9.0 A 9 3.8 4.5 9.5 4.1 4.3 10.0 C 10 4.9 4.1 10.5 11.0 G 11 11.5