==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/DNA 29-MAY-07 2Q2U . COMPND 2 MOLECULE: 5'- . SOURCE 2 SYNTHETIC: YES; . AUTHOR C.D.LIMA,J.NANDAKUMAR,P.A.NAIR,P.SMITH,S.SHUMAN . 1172 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61563.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 816 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 284 24.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 150 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 16.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 4 0 0 0 0 8 4 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 4 8 8 12 8 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 131 0, 0.0 100,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -3.3 23.2 60.0 29.2 2 2 A A - 0 0 55 1,-0.1 2,-0.6 34,-0.0 34,-0.1 -0.083 360.0 -97.1 -76.7-176.0 20.4 57.5 29.3 3 3 A I - 0 0 3 1,-0.2 -1,-0.1 98,-0.0 60,-0.0 -0.920 24.5-163.8-110.7 109.9 20.5 54.0 30.8 4 4 A T S S- 0 0 87 -2,-0.6 -1,-0.2 1,-0.2 170,-0.0 0.947 78.5 -10.5 -54.1 -53.6 21.2 51.3 28.2 5 5 A K S S- 0 0 35 170,-0.0 -1,-0.2 210,-0.0 170,-0.2 -0.992 85.8 -92.1-149.7 143.7 20.1 48.5 30.5 6 6 A P - 0 0 5 0, 0.0 2,-0.3 0, 0.0 59,-0.0 -0.098 44.3-101.4 -55.8 153.5 19.3 48.5 34.3 7 7 A L - 0 0 1 167,-0.2 2,-0.4 169,-0.1 169,-0.2 -0.587 38.8-163.5 -77.7 134.3 21.9 47.6 36.9 8 8 A L B -a 176 0A 27 167,-2.0 169,-3.5 -2,-0.3 176,-0.2 -0.984 9.2-134.4-127.5 134.5 21.7 44.1 38.2 9 9 A A - 0 0 5 -2,-0.4 2,-0.3 167,-0.2 176,-0.3 -0.399 14.9-123.8 -84.8 159.1 23.3 42.7 41.4 10 10 A A E -b 185 0B 12 174,-2.3 176,-3.2 168,-0.2 2,-0.5 -0.752 31.6-103.2-101.2 147.9 25.2 39.5 41.8 11 11 A T E -b 186 0B 85 -2,-0.3 2,-0.4 174,-0.2 176,-0.2 -0.585 31.0-142.1 -75.7 117.5 24.3 36.9 44.4 12 12 A L + 0 0 16 174,-2.7 176,-0.4 -2,-0.5 3,-0.1 -0.671 31.1 161.6 -80.8 128.7 26.6 36.9 47.4 13 13 A E + 0 0 158 -2,-0.4 2,-0.7 1,-0.3 -1,-0.2 0.749 62.2 47.4-112.0 -51.0 27.4 33.4 48.8 14 14 A N > - 0 0 96 1,-0.1 3,-2.5 2,-0.0 4,-0.3 -0.867 67.0-149.6-102.0 117.0 30.4 33.8 51.0 15 15 A I G > S+ 0 0 56 -2,-0.7 3,-0.7 1,-0.3 -1,-0.1 0.669 96.1 69.0 -55.7 -15.6 30.4 36.6 53.4 16 16 A E G 3 S+ 0 0 164 1,-0.2 -1,-0.3 129,-0.0 129,-0.1 0.730 83.9 68.4 -76.4 -23.2 34.1 36.7 53.0 17 17 A D G < S+ 0 0 56 -3,-2.5 2,-0.3 2,-0.1 -1,-0.2 0.607 75.2 108.3 -73.3 -9.5 33.9 37.9 49.4 18 18 A V < - 0 0 8 -3,-0.7 2,-0.3 -4,-0.3 127,-0.1 -0.519 62.0-146.4 -72.8 129.4 32.6 41.3 50.7 19 19 A Q - 0 0 103 -2,-0.3 125,-0.1 2,-0.1 -2,-0.1 -0.751 26.7 -99.6 -96.4 142.4 35.1 44.1 50.3 20 20 A F S S+ 0 0 69 -2,-0.3 123,-0.1 123,-0.1 2,-0.1 -0.895 90.9 35.2-121.9 152.6 35.2 46.9 52.9 21 21 A P S S+ 0 0 71 0, 0.0 2,-0.3 0, 0.0 122,-0.2 0.549 81.8 156.2 -78.2 158.4 34.4 49.6 53.4 22 22 A C E -C 142 0B 3 120,-2.6 120,-3.5 145,-0.1 2,-0.4 -0.970 39.2-122.4-145.1 159.3 31.1 49.3 51.5 23 23 A L E -CD 141 166B 14 143,-1.9 143,-3.2 -2,-0.3 2,-0.3 -0.866 30.6-171.0-105.6 136.8 27.7 50.9 51.5 24 24 A A E +CD 140 165B 0 116,-2.4 116,-2.5 -2,-0.4 141,-0.2 -0.900 10.7 175.1-128.9 157.0 24.6 48.9 52.1 25 25 A T E - D 0 164B 5 139,-1.7 139,-3.3 -2,-0.3 2,-0.2 -0.939 40.3 -82.3-148.8 168.1 20.8 49.3 51.9 26 26 A P E - D 0 163B 16 0, 0.0 2,-0.7 0, 0.0 137,-0.3 -0.537 36.5-131.2 -79.0 143.2 17.7 47.2 52.3 27 27 A K E - D 0 162B 38 135,-2.0 134,-1.5 -2,-0.2 135,-0.8 -0.838 22.5-144.3 -94.6 117.6 16.6 45.1 49.4 28 28 A I - 0 0 10 -2,-0.7 2,-0.5 132,-0.2 132,-0.1 -0.550 10.3-137.0 -81.6 147.1 12.8 45.6 48.7 29 29 A D S S+ 0 0 30 -2,-0.2 -1,-0.1 38,-0.1 2,-0.1 -0.263 72.9 101.9 -95.8 46.9 10.6 42.7 47.6 30 30 A G S S- 0 0 10 -2,-0.5 2,-0.5 39,-0.1 39,-0.2 -0.010 80.7 -71.9-105.4-148.8 8.9 44.9 45.1 31 31 A I E -F 68 0C 32 37,-2.5 37,-3.3 -2,-0.1 -2,-0.1 -0.973 43.0-120.1-120.6 126.7 9.1 45.4 41.3 32 32 A R E +F 67 0C 27 -2,-0.5 10,-0.6 35,-0.3 2,-0.3 -0.330 36.7 171.3 -62.7 138.6 12.1 47.1 39.6 33 33 A S E -FG 66 41C 0 33,-2.9 33,-1.0 8,-0.2 2,-0.3 -0.879 14.4-166.1-156.9 121.0 11.3 50.2 37.6 34 34 A V E -FG 65 40C 0 6,-1.4 6,-3.4 -2,-0.3 2,-0.8 -0.808 23.5-124.4-106.3 148.0 13.5 52.8 36.0 35 35 A K E + G 0 39C 22 29,-2.6 28,-2.4 -2,-0.3 2,-0.4 -0.822 39.0 157.0 -97.3 112.1 12.4 56.2 34.7 36 36 A Q S S- 0 0 26 2,-2.9 2,-3.0 -2,-0.8 26,-0.1 -0.814 87.5 -50.4-132.9 86.0 13.3 56.8 31.1 37 37 A T S S+ 0 0 110 -2,-0.4 2,-0.2 20,-0.1 -2,-0.1 -0.334 140.1 16.9 75.5 -57.3 10.9 59.4 29.8 38 38 A Q S S- 0 0 78 -2,-3.0 -2,-2.9 -4,-0.1 2,-0.6 -0.589 109.2 -71.8-125.6-170.4 8.3 57.2 31.3 39 39 A M E -G 35 0C 0 -4,-0.2 8,-2.5 -2,-0.2 2,-0.3 -0.794 52.0-172.7 -93.6 123.5 8.4 54.3 33.8 40 40 A L E -GH 34 46C 18 -6,-3.4 -6,-1.4 -2,-0.6 2,-0.1 -0.769 17.1-123.2-113.5 160.2 9.9 51.1 32.5 41 41 A S E > -G 33 0C 25 4,-3.4 3,-3.2 -2,-0.3 -8,-0.2 -0.311 44.9 -83.6 -91.1 176.7 10.3 47.6 34.0 42 42 A R T 3 S+ 0 0 129 -10,-0.6 -9,-0.1 1,-0.3 -1,-0.1 0.805 135.8 47.6 -50.1 -32.5 13.4 45.6 34.5 43 43 A T T 3 S- 0 0 39 2,-0.1 -1,-0.3 -38,-0.1 171,-0.2 0.076 123.2-109.2 -97.8 22.4 13.2 44.5 30.9 44 44 A F S < S+ 0 0 30 -3,-3.2 -2,-0.2 1,-0.2 -11,-0.0 0.831 74.8 137.0 54.0 38.0 12.7 48.2 29.9 45 45 A K - 0 0 87 1,-0.0 -4,-3.4 0, 0.0 -1,-0.2 -0.734 64.1 -90.5-104.6 160.0 9.0 47.6 29.0 46 46 A P B -H 40 0C 74 0, 0.0 2,-0.5 0, 0.0 -6,-0.3 -0.500 42.8-103.1 -75.3 139.7 6.5 50.2 30.1 47 47 A I - 0 0 9 -8,-2.5 6,-0.2 -2,-0.2 -8,-0.1 -0.460 28.9-144.1 -62.0 111.4 4.8 49.8 33.5 48 48 A R S S+ 0 0 153 -2,-0.5 2,-1.2 1,-0.1 35,-0.2 0.879 82.6 81.8 -41.3 -56.7 1.3 48.5 32.6 49 49 A N >> - 0 0 0 33,-1.7 4,-2.4 1,-0.2 3,-0.6 -0.378 65.2-168.7 -59.3 93.0 -0.4 50.4 35.4 50 50 A S H 3> S+ 0 0 72 -2,-1.2 4,-3.5 36,-0.4 5,-0.4 0.804 79.7 62.1 -54.9 -38.3 -0.8 53.8 33.8 51 51 A V H 3> S+ 0 0 9 35,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.925 112.2 38.3 -56.0 -46.3 -1.8 55.6 37.0 52 52 A M H <> S+ 0 0 0 -3,-0.6 4,-3.8 2,-0.2 5,-0.4 0.981 116.9 49.9 -66.9 -58.5 1.5 54.7 38.6 53 53 A N H X S+ 0 0 14 -4,-2.4 4,-2.1 -6,-0.2 -2,-0.2 0.918 116.1 42.7 -44.2 -56.5 3.6 55.2 35.4 54 54 A R H X S+ 0 0 131 -4,-3.5 4,-1.1 2,-0.2 -1,-0.2 0.956 117.2 46.9 -57.9 -54.8 2.0 58.6 34.9 55 55 A L H >X S+ 0 0 8 -4,-2.5 4,-1.7 -5,-0.4 3,-1.1 0.932 113.1 46.5 -54.1 -54.7 2.2 59.6 38.5 56 56 A L H 3X S+ 0 0 0 -4,-3.8 4,-2.7 1,-0.3 -1,-0.2 0.847 106.1 61.4 -58.8 -34.5 5.8 58.5 39.0 57 57 A T H 3< S+ 0 0 40 -4,-2.1 -1,-0.3 -5,-0.4 -2,-0.2 0.792 105.4 47.6 -63.0 -29.3 6.8 60.2 35.8 58 58 A E H << S+ 0 0 124 -4,-1.1 -1,-0.2 -3,-1.1 -2,-0.2 0.867 121.9 33.2 -79.4 -39.7 5.7 63.5 37.3 59 59 A L H < S+ 0 0 22 -4,-1.7 -2,-0.2 67,-0.1 -3,-0.2 0.952 106.1 71.1 -81.1 -55.7 7.5 63.1 40.6 60 60 A L S < S- 0 0 2 -4,-2.7 2,-0.2 -5,-0.2 3,-0.1 -0.408 80.3-126.0 -69.7 134.1 10.6 61.2 39.6 61 61 A P - 0 0 9 0, 0.0 3,-0.3 0, 0.0 -26,-0.2 -0.504 44.2 -77.3 -79.0 148.1 13.3 63.0 37.7 62 62 A E S S+ 0 0 68 1,-0.2 -26,-0.2 -2,-0.2 -5,-0.0 -0.150 119.3 30.9 -44.1 125.5 14.6 61.5 34.4 63 63 A G S S+ 0 0 2 -28,-2.4 38,-2.5 1,-0.3 2,-0.5 0.832 78.8 154.4 91.8 36.6 17.0 58.6 35.2 64 64 A S E - I 0 100C 0 -29,-0.4 -29,-2.6 -3,-0.3 2,-0.4 -0.845 23.8-163.7-100.9 131.0 15.5 57.3 38.5 65 65 A D E +FI 34 99C 0 34,-2.2 34,-1.8 -2,-0.5 33,-1.6 -0.948 34.3 103.8-115.8 133.4 16.1 53.7 39.5 66 66 A G E -FI 33 97C 0 -33,-1.0 -33,-2.9 -2,-0.4 2,-0.4 -0.953 57.5 -82.9-177.0-167.0 14.1 52.0 42.2 67 67 A E E -FI 32 96C 20 29,-1.5 29,-2.8 -2,-0.3 2,-0.4 -0.982 22.4-135.5-131.6 140.2 11.3 49.6 43.1 68 68 A I E +FI 31 95C 0 -37,-3.3 -37,-2.5 -2,-0.4 2,-0.3 -0.760 35.2 166.9 -89.6 131.1 7.6 49.8 43.2 69 69 A S E - I 0 94C 16 25,-2.5 25,-2.4 -2,-0.4 2,-0.8 -0.972 36.3-133.6-152.1 134.1 6.1 48.2 46.3 70 70 A I - 0 0 24 -2,-0.3 3,-0.3 23,-0.2 8,-0.2 -0.773 36.8-123.7 -86.3 112.2 2.7 48.2 48.1 71 71 A E S S- 0 0 93 -2,-0.8 2,-1.7 1,-0.2 3,-0.1 -0.235 88.5 -0.1 -55.0 139.7 3.4 48.7 51.8 72 72 A G S S+ 0 0 85 1,-0.2 -1,-0.2 -3,-0.0 -2,-0.0 -0.066 107.0 113.4 73.3 -40.5 2.0 45.9 54.0 73 73 A A S S- 0 0 37 -2,-1.7 -1,-0.2 -3,-0.3 2,-0.1 -0.057 72.5-104.0 -60.5 165.1 0.6 44.1 51.0 74 74 A T > - 0 0 67 -3,-0.1 4,-2.2 1,-0.1 -4,-0.2 -0.317 30.8-107.4 -82.8 172.7 1.8 40.7 49.9 75 75 A F H > S+ 0 0 53 1,-0.2 4,-3.5 2,-0.2 5,-0.2 0.963 120.9 53.8 -66.7 -50.2 4.1 40.3 46.9 76 76 A Q H > S+ 0 0 58 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.838 109.3 51.8 -53.4 -31.3 1.3 38.7 44.8 77 77 A D H > S+ 0 0 90 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.967 110.7 44.4 -70.1 -51.4 -0.7 41.8 45.7 78 78 A T H X S+ 0 0 2 -4,-2.2 4,-0.5 1,-0.2 5,-0.3 0.900 107.6 61.6 -58.7 -39.9 2.0 44.3 44.6 79 79 A T H >X S+ 0 0 45 -4,-3.5 4,-2.5 1,-0.2 3,-0.9 0.923 108.9 41.8 -52.2 -46.4 2.5 42.2 41.5 80 80 A S H 3X S+ 0 0 64 -4,-1.5 4,-1.1 -3,-0.3 -1,-0.2 0.863 105.5 61.9 -71.1 -37.2 -1.1 42.8 40.5 81 81 A A H 3< S+ 0 0 7 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.533 119.2 29.3 -68.5 -1.5 -1.1 46.5 41.4 82 82 A V H << S+ 0 0 0 -3,-0.9 -33,-1.7 -4,-0.5 -2,-0.2 0.647 115.6 53.4-126.3 -34.0 1.6 46.9 38.8 83 83 A M H < S+ 0 0 91 -4,-2.5 2,-0.4 -5,-0.3 -3,-0.2 0.503 93.2 87.9 -84.6 -2.8 1.2 44.3 36.1 84 84 A T S < S- 0 0 59 -4,-1.1 2,-2.4 -5,-0.2 -34,-0.1 -0.798 82.1-123.6-102.3 139.2 -2.5 45.3 35.5 85 85 A G - 0 0 48 -2,-0.4 2,-0.2 -36,-0.2 -36,-0.2 -0.382 39.9-173.8 -77.3 65.9 -3.6 48.0 33.0 86 86 A H - 0 0 57 -2,-2.4 -35,-0.7 1,-0.2 -36,-0.4 -0.404 22.0-167.8 -66.0 132.4 -5.5 50.0 35.6 87 87 A K S S+ 0 0 206 1,-0.3 2,-0.4 -2,-0.2 -1,-0.2 0.868 86.0 20.3 -83.0 -42.8 -7.4 52.9 34.2 88 88 A M - 0 0 108 -38,-0.0 2,-0.5 -37,-0.0 -1,-0.3 -0.980 68.6-179.0-132.3 117.9 -8.0 54.3 37.7 89 89 A Y + 0 0 20 -2,-0.4 -8,-0.0 -3,-0.2 -3,-0.0 -0.942 10.6 164.7-122.1 107.8 -5.8 53.3 40.6 90 90 A N + 0 0 123 -2,-0.5 -1,-0.1 2,-0.1 0, 0.0 0.761 43.8 102.8 -91.2 -31.6 -6.8 54.9 43.9 91 91 A A S S- 0 0 52 1,-0.1 2,-0.1 -21,-0.0 -2,-0.0 -0.077 74.8-108.9 -54.0 153.6 -4.8 52.7 46.3 92 92 A K + 0 0 148 -21,-0.1 2,-0.3 40,-0.1 40,-0.2 -0.371 40.0 170.7 -81.0 163.1 -1.6 53.9 47.9 93 93 A F E - j 0 132C 2 38,-1.2 40,-2.1 -23,-0.1 2,-0.3 -0.957 21.1-131.6-169.9 153.9 1.8 52.6 47.0 94 94 A S E -Ij 69 133C 5 -25,-2.4 -25,-2.5 -2,-0.3 2,-0.4 -0.729 3.8-153.9-113.6 162.8 5.5 53.4 47.6 95 95 A Y E -Ij 68 134C 0 38,-2.3 40,-2.9 -2,-0.3 2,-1.0 -0.944 12.3-147.0-136.4 111.6 8.6 53.7 45.4 96 96 A Y E -Ij 67 135C 19 -29,-2.8 -29,-1.5 -2,-0.4 2,-0.8 -0.703 13.8-156.8 -84.5 107.0 12.0 53.0 46.9 97 97 A W E +Ij 66 136C 0 38,-1.7 40,-3.1 -2,-1.0 -31,-0.2 -0.724 29.2 153.8 -84.3 107.4 14.4 55.4 45.1 98 98 A F E + 0 0 26 -33,-1.6 2,-0.3 -2,-0.8 -32,-0.2 0.551 56.1 29.1-116.0 -7.1 17.9 53.9 45.3 99 99 A D E -I 65 0C 2 -34,-1.8 -34,-2.2 17,-0.0 2,-0.3 -0.978 54.4-164.5-149.1 159.5 19.9 55.1 42.4 100 100 A Y E -I 64 0C 26 -2,-0.3 2,-0.8 -36,-0.2 -36,-0.2 -0.881 5.1-167.2-153.8 114.8 20.0 58.2 40.1 101 101 A V + 0 0 2 -38,-2.5 -98,-0.0 -2,-0.3 -2,-0.0 -0.836 18.2 162.8-105.4 98.3 21.7 58.6 36.7 102 102 A T S S- 0 0 33 -2,-0.8 -1,-0.2 2,-0.2 -38,-0.0 0.969 72.8 -38.5 -77.3 -58.9 21.8 62.3 35.9 103 103 A D S S+ 0 0 82 1,-0.3 -2,-0.1 -40,-0.0 -40,-0.0 0.517 121.6 45.9-132.6 -74.3 24.5 62.4 33.2 104 104 A D > - 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