==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 15-AUG-12 4GLW . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR L.PRADE,R.LANGE,N.TIDTEN-LUKSCH,A.CHAMBOVEY . 556 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26779.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 366 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 20.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 37 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 142 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 0 2 2 1 3 2 2 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 0 PARALLEL BRIDGES PER LADDER . 10 0 3 2 1 4 4 0 0 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 . 1 0 0 2 1 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 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 2 A N > 0 0 116 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -61.0 1.9 26.6 5.2 2 3 A K H > + 0 0 82 1,-0.2 4,-1.5 2,-0.2 0, 0.0 0.804 360.0 67.5 -56.6 -27.7 -1.2 27.5 7.1 3 4 A R H >4 S+ 0 0 81 2,-0.2 3,-0.9 1,-0.2 -1,-0.2 0.992 110.3 27.4 -48.7 -75.2 -1.0 30.4 4.6 4 5 A M H 34 S+ 0 0 50 2,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.856 106.7 75.7 -59.2 -40.7 -1.7 28.3 1.5 5 6 A N H 3< 0 0 75 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.865 360.0 360.0 -39.9 -43.0 -3.7 25.8 3.5 6 7 A E << 0 0 119 -4,-1.5 -2,-0.3 -3,-0.9 -1,-0.3 0.449 360.0 360.0-103.3 360.0 -6.2 28.7 3.3 7 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 8 37 A R > 0 0 131 0, 0.0 4,-1.3 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -24.2 -4.2 35.6 -7.3 9 38 A E H > + 0 0 83 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.874 360.0 56.0 -61.6 -42.0 -2.5 35.5 -3.9 10 39 A L H > S+ 0 0 53 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.883 101.9 57.2 -56.9 -42.7 -1.9 31.7 -4.0 11 40 A V H > S+ 0 0 49 -3,-0.3 4,-2.6 1,-0.2 5,-0.2 0.918 106.4 49.1 -56.5 -50.1 0.0 32.0 -7.3 12 41 A E H X S+ 0 0 66 -4,-1.3 4,-1.7 1,-0.2 -1,-0.2 0.931 113.5 45.8 -56.7 -50.8 2.5 34.5 -5.8 13 42 A L H X S+ 0 0 43 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.861 113.2 51.4 -63.0 -33.9 3.1 32.2 -2.7 14 43 A E H < S+ 0 0 21 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.836 109.6 47.4 -73.7 -34.9 3.4 29.2 -5.0 15 44 A T H < S+ 0 0 114 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.813 111.9 54.8 -75.7 -25.2 6.0 30.8 -7.3 16 45 A A H < S+ 0 0 81 -4,-1.7 -2,-0.2 1,-0.2 3,-0.2 0.957 124.3 18.8 -68.6 -58.2 7.9 31.9 -4.1 17 46 A Y S >< S+ 0 0 54 -4,-2.2 3,-2.3 1,-0.2 -1,-0.2 -0.520 70.4 165.4-112.8 62.7 8.3 28.5 -2.4 18 47 A P G > + 0 0 94 0, 0.0 3,-1.0 0, 0.0 -1,-0.2 0.822 68.7 77.5 -47.7 -32.8 7.7 26.1 -5.4 19 48 A E G 3 S+ 0 0 110 1,-0.2 -5,-0.1 -3,-0.2 -2,-0.0 0.489 100.6 40.6 -52.3 -4.7 9.2 23.4 -3.1 20 49 A Q G < + 0 0 61 -3,-2.3 -1,-0.2 -6,-0.2 2,-0.2 -0.119 68.5 151.6-149.6 46.7 5.8 23.3 -1.3 21 50 A V < - 0 0 49 -3,-1.0 2,-0.3 -7,-0.1 3,-0.0 -0.516 49.6-107.7 -71.1 143.3 2.6 23.5 -3.5 22 51 A L > - 0 0 80 -2,-0.2 3,-2.1 1,-0.1 5,-0.1 -0.558 13.8-134.6 -75.5 135.3 -0.6 21.8 -2.2 23 52 A A T 3 S+ 0 0 31 1,-0.3 -1,-0.1 -2,-0.3 72,-0.1 0.878 111.1 47.7 -55.4 -35.5 -1.8 18.5 -4.0 24 53 A D T 3 S+ 0 0 65 98,-0.1 -1,-0.3 3,-0.0 99,-0.1 0.474 82.1 136.2 -89.3 -0.6 -5.3 19.9 -3.9 25 54 A S X - 0 0 19 -3,-2.1 3,-1.1 1,-0.2 4,-0.1 -0.192 54.8-143.0 -49.2 128.9 -4.2 23.4 -5.3 26 55 A P G > S+ 0 0 103 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.459 94.5 83.1 -70.4 -7.0 -6.6 24.7 -8.1 27 56 A T G > S+ 0 0 51 1,-0.2 3,-1.6 2,-0.2 -2,-0.1 0.820 76.4 65.5 -64.1 -33.6 -3.3 25.9 -9.7 28 57 A H G < S+ 0 0 31 -3,-1.1 -1,-0.2 1,-0.3 4,-0.1 0.540 92.1 64.1 -67.9 -12.2 -2.7 22.4 -11.2 29 58 A R G < S+ 0 0 72 -3,-0.8 2,-0.3 87,-0.1 -1,-0.3 0.466 98.2 64.8 -86.6 -8.9 -5.8 22.9 -13.4 30 59 A V S < S- 0 0 85 -3,-1.6 145,-0.1 1,-0.1 144,-0.1 -0.804 104.6 -59.0-118.9 156.6 -4.2 25.9 -15.3 31 60 A G + 0 0 39 -2,-0.3 -1,-0.1 144,-0.2 2,-0.1 0.071 62.3 158.8 -29.1 122.6 -1.2 26.2 -17.6 32 61 A G - 0 0 39 1,-0.4 143,-0.4 -4,-0.1 -1,-0.1 -0.255 41.3 -16.8-126.9-141.1 2.1 25.2 -16.1 33 62 A K - 0 0 172 -2,-0.1 141,-1.5 141,-0.1 2,-0.5 -0.122 49.2-124.7 -64.3 151.5 5.4 24.1 -17.4 34 63 A V B -A 173 0A 101 139,-0.2 139,-0.2 140,-0.1 2,-0.1 -0.943 40.4-134.3 -87.4 130.1 6.4 22.9 -20.8 35 64 A L - 0 0 23 137,-2.3 3,-0.1 -2,-0.5 137,-0.1 -0.401 7.5-128.9 -90.3 158.2 8.1 19.6 -20.1 36 65 A D S S- 0 0 103 1,-0.4 2,-0.3 -2,-0.1 -1,-0.1 0.999 77.8 -50.9 -67.9 -77.2 11.4 18.2 -21.5 37 66 A G S S- 0 0 49 134,-0.0 -1,-0.4 135,-0.0 2,-0.3 -0.854 71.1 -81.7-137.9-176.3 10.0 14.9 -22.7 38 67 A F - 0 0 46 -2,-0.3 2,-0.2 -3,-0.1 72,-0.1 -0.635 41.0-122.9 -81.0 142.5 7.9 12.3 -20.9 39 68 A E E -B 109 0B 62 70,-0.5 70,-2.7 -2,-0.3 2,-0.3 -0.512 29.3-112.6 -70.9 152.7 9.7 9.9 -18.6 40 69 A K E -B 108 0B 89 68,-0.2 2,-0.4 -2,-0.2 68,-0.2 -0.728 34.5-159.3 -84.9 143.6 9.0 6.2 -19.4 41 70 A Y E -B 107 0B 50 66,-2.7 66,-2.6 -2,-0.3 2,-0.5 -0.987 10.0-141.3-127.2 133.7 7.0 4.5 -16.6 42 71 A S E -B 106 0B 94 -2,-0.4 2,-0.5 64,-0.2 64,-0.2 -0.806 29.4-115.9-101.8 131.3 6.8 0.8 -16.0 43 72 A H - 0 0 23 62,-3.1 -1,-0.0 -2,-0.5 4,-0.0 -0.501 13.7-156.9 -75.9 118.1 3.3 -0.4 -15.0 44 73 A Q S S+ 0 0 136 -2,-0.5 -1,-0.2 1,-0.2 -2,-0.0 0.909 92.8 34.8 -47.8 -48.1 3.1 -1.8 -11.5 45 74 A Y S S- 0 0 89 -3,-0.1 -1,-0.2 146,-0.0 146,-0.1 -0.964 102.0-111.7-114.5 125.9 -0.0 -3.7 -12.7 46 75 A P - 0 0 96 0, 0.0 2,-1.0 0, 0.0 59,-0.2 -0.191 23.3-136.0 -60.8 135.2 -0.0 -5.0 -16.4 47 76 A L - 0 0 4 57,-2.5 -4,-0.0 54,-0.2 143,-0.0 -0.793 30.1-160.2 -99.1 100.2 -2.5 -3.1 -18.5 48 77 A Y - 0 0 50 -2,-1.0 217,-0.2 1,-0.1 2,-0.2 -0.237 6.6-125.2 -79.4 172.5 -4.2 -5.9 -20.5 49 78 A S - 0 0 63 215,-2.1 2,-0.4 -2,-0.0 -1,-0.1 -0.528 21.0-108.5-107.8 170.5 -6.2 -5.8 -23.8 50 79 A L - 0 0 43 -2,-0.2 2,-0.3 215,-0.2 220,-0.1 -0.837 21.5-125.8-102.8 142.5 -9.7 -7.0 -24.8 51 80 A Q - 0 0 94 218,-0.4 220,-2.3 -2,-0.4 2,-0.3 -0.665 36.1-131.0 -78.9 143.5 -10.4 -9.9 -27.1 52 81 A D E -h 271 0C 62 -2,-0.3 2,-0.3 218,-0.2 220,-0.2 -0.695 19.6-165.4 -96.1 155.1 -12.7 -8.6 -29.9 53 82 A A E -h 272 0C 1 218,-2.4 220,-2.4 -2,-0.3 3,-0.1 -0.996 7.7-174.2-134.7 139.7 -16.0 -10.0 -31.2 54 83 A F + 0 0 123 -2,-0.3 2,-0.3 218,-0.2 218,-0.1 0.370 63.4 28.5-115.3 8.8 -17.6 -9.0 -34.5 55 84 A S S >> S- 0 0 37 1,-0.1 4,-1.6 219,-0.0 3,-0.8 -0.980 80.0-102.5-166.2 156.6 -21.0 -10.9 -34.5 56 85 A R H 3> S+ 0 0 67 -2,-0.3 4,-2.7 1,-0.2 5,-0.1 0.805 118.4 59.3 -55.5 -41.4 -23.7 -12.2 -32.4 57 86 A E H 3> S+ 0 0 67 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.830 103.4 51.0 -59.9 -35.6 -22.3 -15.8 -33.0 58 87 A E H <> S+ 0 0 77 -3,-0.8 4,-1.9 2,-0.2 -1,-0.2 0.872 109.9 49.8 -71.6 -38.1 -19.0 -14.8 -31.5 59 88 A L H X S+ 0 0 7 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.894 108.7 52.6 -62.4 -43.3 -20.8 -13.4 -28.4 60 89 A D H X S+ 0 0 72 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.922 110.3 50.0 -51.2 -40.9 -22.7 -16.8 -28.3 61 90 A A H X S+ 0 0 47 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.806 108.9 48.8 -75.3 -37.5 -19.3 -18.4 -28.3 62 91 A F H >X S+ 0 0 5 -4,-1.9 4,-2.6 2,-0.2 3,-0.5 0.965 110.2 53.3 -58.5 -55.5 -17.8 -16.3 -25.5 63 92 A D H 3X S+ 0 0 22 -4,-2.6 4,-2.0 1,-0.3 -2,-0.2 0.856 110.1 47.5 -52.7 -37.8 -21.0 -17.0 -23.4 64 93 A A H 3< S+ 0 0 57 -4,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.843 110.7 51.1 -74.4 -33.9 -20.5 -20.8 -23.9 65 94 A R H X< S+ 0 0 101 -4,-1.5 3,-0.9 -3,-0.5 4,-0.3 0.890 110.1 49.6 -69.6 -38.4 -16.8 -20.6 -23.0 66 95 A V H >X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-2.0 0.915 107.6 55.2 -66.9 -40.9 -17.7 -18.7 -19.8 67 96 A R T 3< S+ 0 0 132 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.391 86.1 79.2 -79.6 1.4 -20.4 -21.3 -18.9 68 97 A K T <4 S+ 0 0 184 -3,-0.9 -1,-0.3 -4,-0.1 -2,-0.2 0.731 116.4 15.2 -66.7 -24.6 -17.8 -24.0 -19.1 69 98 A E T <4 S+ 0 0 51 -3,-2.0 2,-0.4 -4,-0.3 -2,-0.2 0.651 125.7 54.7-123.7 -24.2 -16.8 -22.8 -15.6 70 99 A V < - 0 0 11 -4,-2.1 -1,-0.2 1,-0.1 185,-0.0 -0.962 58.2-164.4-120.3 127.6 -19.6 -20.5 -14.3 71 100 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 1,-0.2 -4,-0.1 0.940 83.6 22.3 -78.7 -43.0 -23.2 -21.8 -14.1 72 101 A H S S- 0 0 173 2,-0.0 -1,-0.2 0, 0.0 2,-0.1 -0.566 78.0-179.3-127.0 62.8 -25.2 -18.7 -13.7 73 102 A P - 0 0 10 0, 0.0 2,-0.4 0, 0.0 177,-0.0 -0.373 14.3-157.8 -72.1 143.2 -23.2 -15.8 -15.0 74 103 A T - 0 0 63 -2,-0.1 177,-2.8 144,-0.0 178,-0.4 -0.965 17.9-150.9-106.3 135.5 -24.6 -12.2 -14.9 75 104 A Y E -IJ 219 250C 1 144,-3.5 144,-2.9 -2,-0.4 2,-0.4 -0.849 9.4-151.7-110.4 148.9 -22.9 -9.9 -17.4 76 105 A I E -IJ 218 249C 0 173,-3.0 173,-2.9 -2,-0.3 2,-0.5 -0.975 12.4-160.2-113.6 126.6 -22.3 -6.2 -17.3 77 106 A C E +IJ 217 248C 0 140,-1.9 140,-1.6 -2,-0.4 171,-0.2 -0.966 16.5 173.2-113.1 124.7 -22.2 -4.4 -20.7 78 107 A E E - J 0 247C 17 169,-2.8 169,-2.4 -2,-0.5 2,-0.3 -0.763 35.9 -92.1-120.4 169.6 -20.5 -1.0 -20.8 79 108 A L E - J 0 246C 15 136,-0.4 2,-1.0 -2,-0.2 167,-0.3 -0.691 25.7-135.5 -84.6 140.1 -19.5 1.4 -23.6 80 109 A K E - 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