==== 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 2Q2T . COMPND 2 MOLECULE: 5'- . SOURCE 2 SYNTHETIC: YES; . AUTHOR C.D.LIMA,J.NANDAKUMAR,P.A.NAIR,P.SMITH,S.SHUMAN . 293 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15633.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 23.9 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 30 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 16.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 1 0 0 0 0 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 0 1 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 . 1 2 1 2 3 2 0 0 1 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 . 2 0 0 2 1 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 0 135 0, 0.0 2,-0.2 0, 0.0 103,-0.1 0.000 360.0 360.0 360.0 -10.0 -59.4 5.7 79.3 2 2 A A - 0 0 60 1,-0.1 2,-1.1 101,-0.0 3,-0.1 -0.592 360.0-114.2 -84.8 149.9 -62.1 6.6 76.8 3 3 A I - 0 0 1 -2,-0.2 -1,-0.1 1,-0.2 60,-0.0 -0.732 25.4-167.3 -86.1 98.9 -62.0 5.1 73.3 4 4 A T S S- 0 0 84 -2,-1.1 -1,-0.2 1,-0.2 170,-0.0 0.935 73.6 -12.7 -49.9 -52.4 -61.4 8.0 71.0 5 5 A K S S- 0 0 33 -3,-0.1 170,-0.4 170,-0.0 -1,-0.2 -0.990 83.9 -90.6-152.5 146.5 -62.3 5.9 68.0 6 6 A P - 0 0 5 0, 0.0 169,-0.8 0, 0.0 2,-0.4 -0.110 40.8-108.2 -57.7 150.4 -62.9 2.1 67.4 7 7 A L E -a 175 0A 1 167,-0.2 2,-0.3 169,-0.1 169,-0.2 -0.698 38.3-161.7 -81.2 125.6 -60.1 -0.2 66.3 8 8 A L E -a 176 0A 27 167,-2.2 169,-2.8 -2,-0.4 2,-0.2 -0.804 13.8-114.5-110.3 156.1 -60.5 -1.2 62.6 9 9 A A - 0 0 8 -2,-0.3 2,-0.3 167,-0.2 176,-0.2 -0.572 12.5-139.7 -93.8 149.6 -59.0 -4.2 60.7 10 10 A A E -b 185 0B 9 174,-2.7 176,-2.7 -2,-0.2 2,-0.4 -0.700 31.8-109.1 -98.3 155.9 -56.5 -4.3 57.9 11 11 A T E -b 186 0B 82 -2,-0.3 2,-0.6 174,-0.2 176,-0.1 -0.735 20.7-144.6 -93.2 135.0 -57.0 -6.9 55.1 12 12 A L + 0 0 17 174,-1.9 176,-0.3 -2,-0.4 3,-0.1 -0.856 30.2 158.6 -96.8 121.4 -54.7 -9.9 54.8 13 13 A E + 0 0 149 -2,-0.6 2,-0.7 1,-0.3 -1,-0.2 0.761 68.9 44.2-107.1 -44.0 -54.0 -10.9 51.2 14 14 A N > - 0 0 89 1,-0.1 3,-3.2 2,-0.0 -1,-0.3 -0.909 68.2-154.9-109.3 108.3 -50.8 -12.9 51.5 15 15 A I G > S+ 0 0 43 -2,-0.7 3,-1.6 1,-0.3 -1,-0.1 0.725 92.8 70.7 -53.1 -22.7 -50.8 -15.3 54.4 16 16 A E G 3 S+ 0 0 162 1,-0.3 -1,-0.3 -3,-0.0 129,-0.0 0.609 84.5 70.2 -70.7 -10.9 -47.0 -15.0 54.3 17 17 A D G < S+ 0 0 61 -3,-3.2 2,-0.3 2,-0.1 -1,-0.3 0.534 75.7 109.2 -82.6 -6.2 -47.4 -11.5 55.6 18 18 A V < - 0 0 12 -3,-1.6 2,-0.6 -4,-0.2 127,-0.1 -0.534 64.2-141.6 -75.8 132.4 -48.6 -12.8 59.0 19 19 A Q - 0 0 96 -2,-0.3 -2,-0.1 163,-0.1 125,-0.1 -0.841 34.6-109.1 -95.4 121.4 -46.2 -12.4 61.9 20 20 A F S S+ 0 0 68 -2,-0.6 2,-0.1 123,-0.1 123,-0.1 -0.768 89.6 42.9-104.0 151.4 -46.2 -15.5 64.2 21 21 A P S S+ 0 0 65 0, 0.0 2,-0.3 0, 0.0 122,-0.2 0.563 79.9 163.0 -77.3 161.5 -47.1 -16.2 66.9 22 22 A C E -C 142 0B 2 120,-2.1 120,-2.5 -2,-0.1 2,-0.5 -0.899 36.4-120.6-138.7 167.1 -50.5 -14.5 66.7 23 23 A L E -CD 141 166B 13 143,-2.8 143,-2.9 -2,-0.3 2,-0.3 -0.955 32.1-167.2-115.2 125.4 -53.8 -14.6 68.5 24 24 A A E +CD 140 165B 0 116,-2.8 116,-3.0 -2,-0.5 141,-0.2 -0.821 15.0 173.9-119.4 153.8 -56.9 -15.5 66.5 25 25 A T E - D 0 164B 7 139,-2.0 139,-3.3 -2,-0.3 2,-0.2 -0.940 42.5 -88.8-145.3 159.6 -60.7 -15.3 67.0 26 26 A P E - D 0 163B 16 0, 0.0 2,-0.5 0, 0.0 137,-0.3 -0.508 42.6-117.5 -75.1 142.3 -63.6 -16.0 64.6 27 27 A K E - D 0 162B 25 135,-2.6 134,-2.0 -2,-0.2 135,-0.7 -0.681 25.9-144.6 -82.6 125.5 -64.9 -13.1 62.6 28 28 A I - 0 0 15 -2,-0.5 2,-1.5 132,-0.2 132,-0.1 -0.799 4.3-144.4 -96.3 130.2 -68.4 -12.1 63.4 29 29 A D + 0 0 30 -2,-0.5 2,-0.2 38,-0.1 -1,-0.0 -0.669 65.4 88.8 -90.6 82.7 -70.7 -10.9 60.6 30 30 A G S S- 0 0 12 -2,-1.5 2,-0.5 39,-0.1 39,-0.2 -0.504 81.1 -57.9-145.2-144.8 -72.7 -8.4 62.5 31 31 A I E -F 68 0C 26 37,-1.9 37,-3.0 -2,-0.2 -2,-0.0 -0.976 48.1-121.4-122.3 125.7 -72.8 -4.8 63.7 32 32 A R E +F 67 0C 28 -2,-0.5 10,-0.4 35,-0.2 2,-0.3 -0.242 33.7 174.4 -61.6 146.8 -70.1 -3.2 65.7 33 33 A S E -F 66 0C 0 33,-2.3 33,-1.5 8,-0.2 2,-0.4 -0.886 12.7-170.6-161.4 126.9 -70.9 -1.7 69.1 34 34 A V E -FG 65 40C 0 6,-2.3 6,-3.2 -2,-0.3 2,-0.9 -0.926 26.6-124.4-117.7 142.3 -68.8 -0.2 71.9 35 35 A K E + G 0 39C 28 29,-2.0 28,-2.7 -2,-0.4 2,-0.4 -0.772 41.2 156.2 -91.3 108.2 -70.0 0.7 75.4 36 36 A Q S S- 0 0 28 2,-2.9 2,-2.3 -2,-0.9 -2,-0.1 -0.800 88.6 -50.3-130.4 83.9 -69.2 4.3 76.0 37 37 A T S S+ 0 0 110 -2,-0.4 2,-0.3 20,-0.1 -2,-0.1 -0.328 140.4 16.7 78.5 -53.9 -71.8 5.3 78.7 38 38 A Q S S- 0 0 81 -2,-2.3 -2,-2.9 -4,-0.1 2,-0.5 -0.810 109.9 -72.2-133.7 173.9 -74.3 3.7 76.3 39 39 A M E -G 35 0C 0 -2,-0.3 8,-2.2 -4,-0.2 2,-0.3 -0.611 52.7-168.0 -77.8 120.5 -73.9 1.4 73.3 40 40 A L E -GH 34 46C 16 -6,-3.2 -6,-2.3 -2,-0.5 -3,-0.0 -0.825 15.4-128.0-110.8 147.7 -72.5 3.2 70.3 41 41 A S > - 0 0 22 4,-3.5 3,-2.0 -2,-0.3 -7,-0.2 -0.121 46.7 -83.0 -78.5-176.9 -72.2 2.1 66.7 42 42 A R T 3 S+ 0 0 123 -10,-0.4 -9,-0.1 1,-0.3 -1,-0.1 0.752 134.1 48.7 -61.9 -26.2 -68.9 2.1 64.7 43 43 A T T 3 S- 0 0 39 2,-0.1 -1,-0.3 -38,-0.1 171,-0.2 0.147 122.4-107.4 -99.6 19.0 -69.4 5.8 64.0 44 44 A F S < S+ 0 0 37 -3,-2.0 -2,-0.1 1,-0.2 -11,-0.0 0.848 76.4 135.1 58.3 39.7 -70.1 6.5 67.6 45 45 A K - 0 0 94 1,-0.0 -4,-3.5 0, 0.0 -1,-0.2 -0.885 64.5 -94.7-110.3 145.4 -73.8 7.1 67.1 46 46 A P B -H 40 0C 73 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.275 41.4-100.2 -63.3 149.9 -76.1 5.4 69.6 47 47 A I - 0 0 9 -8,-2.2 6,-0.2 1,-0.1 36,-0.1 -0.561 28.6-142.5 -69.0 123.3 -77.6 2.0 68.8 48 48 A R S S+ 0 0 144 -2,-0.4 2,-2.5 34,-0.2 35,-0.2 0.862 84.7 80.1 -56.4 -45.5 -81.2 2.6 67.5 49 49 A N >> - 0 0 0 33,-1.7 3,-2.8 36,-0.2 4,-1.5 -0.409 67.5-167.2 -69.0 76.5 -82.8 -0.5 69.2 50 50 A S H 3> S+ 0 0 77 -2,-2.5 4,-2.8 1,-0.3 -1,-0.2 0.690 82.1 61.1 -36.4 -33.3 -83.1 1.1 72.6 51 51 A V H 3> S+ 0 0 9 35,-0.4 4,-2.5 2,-0.2 -1,-0.3 0.873 107.5 43.3 -67.6 -36.5 -83.8 -2.3 74.2 52 52 A M H <> S+ 0 0 0 -3,-2.8 4,-3.0 2,-0.2 5,-0.3 0.931 114.5 50.0 -72.7 -45.4 -80.4 -3.7 73.0 53 53 A N H X S+ 0 0 12 -4,-1.5 4,-3.0 2,-0.2 5,-0.2 0.961 114.9 44.7 -54.1 -54.5 -78.6 -0.5 74.1 54 54 A R H X S+ 0 0 121 -4,-2.8 4,-1.6 1,-0.2 -2,-0.2 0.944 115.3 46.1 -56.6 -54.5 -80.3 -0.7 77.5 55 55 A L H X S+ 0 0 6 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.895 119.0 40.9 -58.7 -43.3 -79.7 -4.4 78.0 56 56 A L H X S+ 0 0 0 -4,-3.0 4,-2.7 2,-0.2 -1,-0.2 0.856 108.4 59.2 -74.7 -37.0 -76.1 -4.3 76.9 57 57 A T H < S+ 0 0 33 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.862 111.6 43.9 -59.2 -34.6 -75.3 -1.1 78.7 58 58 A E H < S+ 0 0 124 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.933 118.0 40.7 -76.0 -50.1 -76.4 -2.8 82.0 59 59 A L H < S+ 0 0 19 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.834 107.8 67.9 -70.0 -34.9 -74.6 -6.2 81.4 60 60 A L S < S- 0 0 1 -4,-2.7 2,-0.2 -5,-0.1 3,-0.1 -0.654 79.0-121.8 -96.2 145.0 -71.3 -4.8 80.0 61 61 A P > - 0 0 12 0, 0.0 3,-1.4 0, 0.0 -26,-0.2 -0.526 45.9 -83.6 -80.6 146.4 -68.5 -2.7 81.7 62 62 A E T 3 S+ 0 0 63 1,-0.3 -26,-0.2 -2,-0.2 -5,-0.0 -0.197 117.8 33.3 -47.9 128.8 -67.6 0.7 80.3 63 63 A G T 3 S+ 0 0 2 -28,-2.7 38,-2.4 1,-0.3 -1,-0.3 0.491 79.6 150.0 100.8 2.9 -65.1 0.2 77.5 64 64 A S E < - I 0 100C 0 -3,-1.4 -29,-2.0 -29,-0.2 2,-0.4 -0.393 27.6-160.8 -68.8 149.3 -66.4 -3.1 76.1 65 65 A D E +FI 34 99C 1 34,-2.4 33,-1.9 -31,-0.2 34,-1.8 -1.000 30.4 110.7-133.7 131.7 -65.9 -3.8 72.4 66 66 A G E -FI 33 97C 0 -33,-1.5 -33,-2.3 -2,-0.4 2,-0.4 -0.955 53.6 -89.3-172.7-167.4 -67.9 -6.3 70.3 67 67 A E E -FI 32 96C 34 29,-1.9 29,-2.9 -2,-0.3 2,-0.4 -0.990 25.3-135.5-133.0 136.9 -70.4 -7.1 67.6 68 68 A I E +FI 31 95C 0 -37,-3.0 -37,-1.9 -2,-0.4 2,-0.3 -0.743 33.9 166.5 -89.7 137.2 -74.1 -7.6 67.9 69 69 A S E - I 0 94C 15 25,-2.4 25,-2.8 -2,-0.4 2,-0.6 -0.984 34.1-133.1-156.4 139.9 -75.5 -10.6 66.0 70 70 A I > - 0 0 26 -2,-0.3 3,-1.5 23,-0.2 2,-0.2 -0.827 32.4-124.4 -94.3 122.2 -78.7 -12.7 65.7 71 71 A E T 3 S+ 0 0 102 -2,-0.6 3,-0.1 1,-0.3 21,-0.1 -0.451 92.1 4.1 -67.5 130.6 -78.1 -16.4 65.8 72 72 A G T 3 S+ 0 0 92 1,-0.3 -1,-0.3 -2,-0.2 2,-0.2 0.460 105.9 119.4 76.6 0.6 -79.6 -18.2 62.8 73 73 A A < - 0 0 35 -3,-1.5 -1,-0.3 1,-0.1 2,-0.1 -0.605 68.9-108.1 -97.5 159.4 -80.7 -14.9 61.2 74 74 A T > - 0 0 66 -2,-0.2 4,-1.8 1,-0.1 -4,-0.2 -0.353 35.5-108.5 -75.0 165.6 -79.6 -13.5 57.9 75 75 A F H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.925 121.2 53.6 -62.4 -43.1 -77.3 -10.5 58.0 76 76 A Q H > S+ 0 0 54 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.831 105.4 53.5 -61.2 -33.5 -80.1 -8.2 56.9 77 77 A D H > S+ 0 0 94 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.907 108.9 48.9 -68.4 -39.6 -82.3 -9.5 59.7 78 78 A T H X S+ 0 0 3 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.903 110.5 52.3 -63.1 -39.9 -79.7 -8.6 62.2 79 79 A T H X S+ 0 0 44 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.928 108.8 49.3 -61.6 -47.0 -79.4 -5.2 60.6 80 80 A S H X S+ 0 0 63 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.908 111.9 48.5 -58.8 -45.3 -83.1 -4.6 60.8 81 81 A A H < S+ 0 0 7 -4,-2.2 5,-0.3 1,-0.2 -1,-0.2 0.891 119.0 38.2 -63.8 -41.5 -83.2 -5.6 64.5 82 82 A V H < S+ 0 0 0 -4,-2.3 -33,-1.7 1,-0.2 -34,-0.2 0.894 118.5 45.2 -78.3 -42.5 -80.2 -3.4 65.4 83 83 A M H < S+ 0 0 79 -4,-3.1 2,-0.4 -5,-0.2 -1,-0.2 0.524 93.0 93.9 -81.4 -8.2 -80.9 -0.3 63.2 84 84 A T S < S- 0 0 54 -4,-1.0 2,-2.6 -5,-0.2 -34,-0.0 -0.741 76.6-133.1 -89.8 131.3 -84.6 -0.1 64.0 85 85 A G - 0 0 53 -2,-0.4 -36,-0.2 -36,-0.2 -1,-0.1 -0.380 38.1-170.6 -78.1 64.0 -85.6 2.3 66.9 86 86 A H - 0 0 63 -2,-2.6 -35,-0.4 -5,-0.3 -36,-0.2 -0.297 24.4-149.5 -60.4 135.8 -87.8 -0.4 68.4 87 87 A K S S+ 0 0 211 1,-0.3 2,-0.3 -37,-0.1 -1,-0.1 0.965 86.5 0.8 -67.7 -52.6 -90.1 0.6 71.2 88 88 A M - 0 0 142 -38,-0.0 2,-0.3 -37,-0.0 -1,-0.3 -0.978 69.3-172.4-136.8 146.0 -89.9 -2.8 72.7 89 89 A Y + 0 0 30 -2,-0.3 -8,-0.0 -3,-0.2 -3,-0.0 -0.941 13.2 170.6-146.8 119.3 -88.0 -5.9 71.5 90 90 A N + 0 0 134 -2,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.611 41.9 112.8-104.5 -15.7 -88.3 -9.4 72.9 91 91 A A S S- 0 0 50 1,-0.1 2,-0.1 41,-0.0 -2,-0.0 -0.183 71.2-105.1 -60.3 150.1 -86.3 -11.6 70.4 92 92 A K + 0 0 147 -21,-0.1 2,-0.3 40,-0.1 40,-0.2 -0.438 44.1 170.1 -75.5 150.1 -83.1 -13.2 71.5 93 93 A F E - j 0 132C 2 38,-2.1 40,-2.3 -23,-0.1 2,-0.3 -0.983 21.5-132.7-157.4 155.6 -79.7 -11.8 70.3 94 94 A S E -Ij 69 133C 3 -25,-2.8 -25,-2.4 -2,-0.3 2,-0.4 -0.730 3.5-155.8-113.4 164.1 -76.0 -12.3 70.9 95 95 A Y E -Ij 68 134C 0 38,-2.2 40,-2.5 -2,-0.3 2,-0.9 -0.941 11.2-150.0-139.7 111.5 -73.1 -10.0 71.6 96 96 A Y E -Ij 67 135C 14 -29,-2.9 -29,-1.9 -2,-0.4 2,-0.8 -0.760 13.3-156.2 -87.0 110.0 -69.6 -11.2 70.8 97 97 A W E +Ij 66 136C 0 38,-2.1 40,-2.9 -2,-0.9 -31,-0.3 -0.777 27.7 157.0 -89.6 109.7 -67.4 -9.4 73.2 98 98 A F E + 0 0 29 -33,-1.9 2,-0.3 -2,-0.8 -32,-0.2 0.484 55.8 28.3-115.5 -3.4 -63.9 -9.3 71.7 99 99 A D E -I 65 0C 1 -34,-1.8 -34,-2.4 2,-0.0 2,-0.3 -0.996 51.3-163.6-155.2 158.3 -62.1 -6.4 73.4 100 100 A Y E -I 64 0C 27 -2,-0.3 2,-0.7 -36,-0.2 -36,-0.2 -0.896 2.3-166.6-150.6 113.5 -62.0 -4.3 76.6 101 101 A V + 0 0 0 -38,-2.4 -98,-0.1 -2,-0.3 -2,-0.0 -0.895 19.2 162.7-102.3 113.1 -60.4 -1.0 77.2 102 102 A T - 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