==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 28-MAY-10 3N9B . COMPND 2 MOLECULE: PROBABLE ATP-DEPENDENT DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR S.SHUMAN,P.NAIR,P.SMITH . 305 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15985.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 206 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 123 40.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 3 1.0 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 . 32 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 1 1 4 4 1 5 1 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 . 0 0 0 0 0 0 0 0 2 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 34 A L 0 0 196 0, 0.0 2,-0.5 0, 0.0 77,-0.1 0.000 360.0 360.0 360.0 -54.3 17.0 0.9 28.7 2 35 A L E -A 77 0A 43 75,-0.6 75,-2.0 1,-0.1 2,-0.1 -0.719 360.0-125.8 -83.7 127.2 17.0 -2.9 29.3 3 36 A R E -A 76 0A 63 -2,-0.5 18,-3.0 73,-0.2 2,-0.3 -0.353 27.1-175.9 -76.7 148.5 20.6 -4.2 29.6 4 37 A Y E +AB 75 20A 3 71,-2.3 71,-2.0 16,-0.2 2,-0.3 -0.982 6.6 168.8-133.9 145.8 22.1 -7.0 27.6 5 38 A C E -AB 74 19A 1 14,-2.1 14,-2.9 -2,-0.3 2,-0.4 -0.990 23.0-153.2-150.1 158.1 25.5 -8.6 27.8 6 39 A V E -AB 73 18A 0 67,-2.7 66,-1.9 -2,-0.3 67,-1.8 -0.993 16.6-163.3-126.8 126.6 27.4 -11.7 26.5 7 40 A Q E -AB 71 17A 0 10,-2.7 10,-3.2 -2,-0.4 2,-0.6 -0.930 15.3-139.3-109.4 131.1 30.2 -12.9 28.6 8 41 A K E -AB 70 16A 65 62,-2.0 62,-2.1 -2,-0.5 2,-0.6 -0.816 23.5-163.0 -87.2 121.6 32.8 -15.3 27.2 9 42 A H E -AB 69 15A 21 6,-3.0 2,-1.9 -2,-0.6 6,-1.7 -0.901 12.9-161.9-117.8 105.0 33.4 -17.8 30.0 10 43 A D E +AB 68 14A 89 58,-2.6 58,-0.7 -2,-0.6 4,-0.2 -0.476 41.3 138.9 -84.8 65.5 36.6 -19.9 29.7 11 44 A A S S- 0 0 17 -2,-1.9 56,-0.1 2,-0.7 57,-0.1 -0.007 78.4 -60.8 -89.8-160.1 35.5 -22.6 32.1 12 45 A S S S+ 0 0 128 1,-0.2 2,-0.5 55,-0.0 -2,-0.0 0.946 139.2 31.4 -49.3 -52.6 36.0 -26.4 31.8 13 46 A R S S- 0 0 161 -4,-0.0 -2,-0.7 0, 0.0 -1,-0.2 -0.955 98.2-123.7-104.7 125.9 33.9 -26.1 28.6 14 47 A L E +B 10 0A 77 -2,-0.5 2,-0.3 -4,-0.2 -4,-0.2 -0.451 48.4 152.0 -61.2 132.9 34.3 -22.8 26.8 15 48 A H E -B 9 0A 30 -6,-1.7 -6,-3.0 -2,-0.1 2,-0.5 -0.961 42.4-117.7-154.5 173.3 30.9 -21.1 26.5 16 49 A Y E -BC 8 31A 17 15,-2.1 15,-3.2 -2,-0.3 2,-0.7 -0.978 19.0-144.4-119.3 129.0 29.2 -17.8 26.2 17 50 A D E -BC 7 30A 9 -10,-3.2 -10,-2.7 -2,-0.5 2,-0.5 -0.848 15.2-161.0 -97.3 118.7 26.8 -16.6 28.8 18 51 A F E -BC 6 29A 1 11,-2.7 11,-1.9 -2,-0.7 2,-0.4 -0.855 12.4-173.9-102.9 121.7 24.0 -14.5 27.1 19 52 A R E -BC 5 28A 5 -14,-2.9 -14,-2.1 -2,-0.5 2,-0.4 -0.962 14.1-175.3-130.3 135.5 22.0 -12.3 29.5 20 53 A L E -BC 4 27A 2 7,-2.6 7,-2.7 -2,-0.4 2,-0.3 -0.994 26.7-126.0-127.5 127.5 18.9 -10.1 29.1 21 54 A E E + C 0 26A 31 -18,-3.0 2,-0.3 -2,-0.4 5,-0.2 -0.537 38.9 159.0 -69.3 129.6 17.6 -7.8 31.8 22 55 A L E > - C 0 25A 9 3,-2.6 3,-1.5 -2,-0.3 -2,-0.1 -0.933 65.4 -8.3-149.8 135.0 13.9 -8.4 32.6 23 56 A D T 3 S- 0 0 103 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.886 129.1 -49.7 46.9 50.6 12.1 -7.4 35.9 24 57 A G T 3 S+ 0 0 54 1,-0.2 29,-0.5 28,-0.0 2,-0.3 0.508 122.4 80.9 76.0 3.9 15.3 -6.4 37.7 25 58 A T E < S-C 22 0A 30 -3,-1.5 -3,-2.6 27,-0.1 2,-0.8 -0.888 80.5-108.7-134.8 168.8 17.3 -9.5 37.0 26 59 A L E -CD 21 51A 0 25,-2.9 25,-1.9 -2,-0.3 2,-0.3 -0.870 26.7-149.2-100.2 104.7 19.5 -10.9 34.2 27 60 A K E -C 20 0A 48 -7,-2.7 -7,-2.6 -2,-0.8 2,-0.4 -0.607 29.7-160.7 -68.8 131.6 17.7 -13.9 32.5 28 61 A S E -CD 19 48A 1 20,-0.5 20,-2.6 -2,-0.3 2,-0.4 -0.943 26.5-177.7-134.1 145.7 20.6 -16.1 31.4 29 62 A W E -CD 18 47A 0 -11,-1.9 -11,-2.7 -2,-0.4 2,-0.6 -0.996 25.0-133.3-137.0 137.6 21.5 -18.9 29.0 30 63 A A E -CD 17 46A 16 16,-3.0 16,-2.9 -2,-0.4 -13,-0.2 -0.849 20.4-169.5 -92.8 122.2 24.8 -20.7 28.5 31 64 A V E > -C 16 0A 0 -15,-3.2 -15,-2.1 -2,-0.6 3,-1.3 -0.905 3.2-166.6-115.9 94.8 25.5 -20.9 24.7 32 65 A P T 3 S+ 0 0 31 0, 0.0 -1,-0.2 0, 0.0 13,-0.1 0.832 86.2 36.0 -61.0 -36.9 28.4 -23.3 24.4 33 66 A K T 3 S- 0 0 143 11,-0.4 -18,-0.1 1,-0.2 12,-0.1 0.322 113.8-119.0 -98.1 6.8 29.3 -22.5 20.7 34 67 A G < - 0 0 0 -3,-1.3 -1,-0.2 10,-0.2 10,-0.0 0.154 40.2 -50.9 80.6 161.3 28.5 -18.8 21.0 35 68 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 103,-0.2 -0.278 53.4-151.7 -66.7 154.5 25.9 -16.6 19.2 36 69 A C - 0 0 5 5,-0.2 87,-0.4 85,-0.1 7,-0.1 -0.997 18.5-152.7-135.1 132.5 25.8 -16.7 15.4 37 70 A L S S+ 0 0 11 -2,-0.4 93,-1.9 98,-0.2 -1,-0.1 0.451 72.3 100.5 -76.1 -4.8 24.7 -14.0 12.9 38 71 A D > - 0 0 28 91,-0.2 3,-2.3 1,-0.1 85,-0.4 -0.779 64.9-152.3 -88.7 115.9 23.7 -16.7 10.4 39 72 A P T 3 S+ 0 0 25 0, 0.0 -1,-0.1 0, 0.0 86,-0.1 0.709 94.6 58.3 -62.8 -18.5 19.9 -17.1 10.4 40 73 A A T 3 S+ 0 0 78 84,-0.1 2,-0.6 82,-0.1 91,-0.0 0.572 90.4 85.7 -82.8 -12.4 20.3 -20.7 9.3 41 74 A V < - 0 0 30 -3,-2.3 82,-0.5 -5,-0.1 2,-0.4 -0.837 63.0-161.2 -98.6 117.8 22.5 -21.6 12.3 42 75 A K - 0 0 143 -2,-0.6 2,-0.5 80,-0.1 80,-0.2 -0.834 9.6-158.0 -96.0 133.6 20.6 -22.7 15.5 43 76 A R E - E 0 121A 30 78,-1.9 78,-2.8 -2,-0.4 -7,-0.1 -0.963 19.6-116.9-121.5 125.3 22.8 -22.4 18.6 44 77 A L E - E 0 120A 64 -2,-0.5 2,-0.4 76,-0.2 -11,-0.4 -0.359 31.9-176.6 -59.2 135.2 22.1 -24.4 21.8 45 78 A A E - E 0 119A 0 74,-2.8 74,-2.2 -14,-0.2 2,-0.6 -0.935 10.0-157.5-141.3 108.9 21.3 -22.0 24.7 46 79 A V E -DE 30 118A 45 -16,-2.9 -16,-3.0 -2,-0.4 72,-0.2 -0.786 21.6-123.5 -96.2 118.8 20.8 -23.7 28.0 47 80 A Q E +D 29 0A 83 70,-2.8 -18,-0.3 -2,-0.6 2,-0.2 -0.469 40.4 173.2 -63.6 129.5 18.8 -21.6 30.5 48 81 A V E -D 28 0A 56 -20,-2.6 -20,-0.5 -2,-0.2 -1,-0.0 -0.512 37.8 -43.1-124.0-165.4 20.8 -21.1 33.7 49 82 A E E - 0 0 149 -2,-0.2 -1,-0.2 1,-0.1 -23,-0.0 -0.255 59.7-106.2 -69.0 141.8 20.4 -19.1 37.0 50 83 A D E - 0 0 63 -23,-0.1 -23,-0.2 -3,-0.1 -1,-0.1 -0.354 39.0-150.8 -59.2 147.7 19.2 -15.5 37.0 51 84 A H E -D 26 0A 48 -25,-1.9 -25,-2.9 2,-0.0 2,-0.1 -0.893 19.1-100.5-123.4 153.0 22.1 -13.1 37.7 52 85 A P > - 0 0 86 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.418 36.1-113.4 -72.1 149.5 22.2 -9.7 39.4 53 86 A L G > S+ 0 0 47 -29,-0.5 3,-1.8 1,-0.3 4,-0.2 0.833 112.9 60.0 -50.0 -41.5 22.3 -6.6 37.0 54 87 A D G > S+ 0 0 130 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.699 88.6 72.2 -68.1 -13.8 25.8 -5.6 38.1 55 88 A Y G X S+ 0 0 43 -3,-1.9 3,-1.8 1,-0.3 -1,-0.3 0.719 77.5 81.1 -69.6 -16.4 27.3 -8.9 37.0 56 89 A A G < S+ 0 0 0 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.781 98.3 40.1 -61.1 -22.9 26.7 -7.6 33.5 57 90 A D G < S+ 0 0 59 -3,-1.4 -1,-0.3 -4,-0.2 2,-0.3 0.341 88.8 123.8-105.5 4.4 30.0 -5.7 33.9 58 91 A F < + 0 0 69 -3,-1.8 2,-0.3 -4,-0.1 -3,-0.0 -0.499 29.0 169.9 -73.7 131.2 31.9 -8.3 35.7 59 92 A E + 0 0 54 -2,-0.3 2,-0.3 11,-0.1 11,-0.2 -0.988 35.7 72.6-132.4 143.9 35.3 -9.5 34.3 60 93 A G E S-F 69 0A 29 9,-1.9 9,-3.3 -2,-0.3 2,-0.4 -0.992 80.4 -37.8 153.9-150.6 37.6 -11.7 36.3 61 94 A S E -F 68 0A 80 -2,-0.3 7,-0.2 7,-0.2 -2,-0.0 -0.939 38.0-156.9-122.2 134.9 38.0 -15.3 37.4 62 95 A I - 0 0 48 5,-2.9 5,-0.5 -2,-0.4 -2,-0.0 -0.937 18.5-134.2-111.4 119.2 35.2 -17.6 38.7 63 96 A P 0 0 115 0, 0.0 4,-0.2 0, 0.0 0, 0.0 -0.310 360.0 360.0 -65.3 159.1 36.2 -20.6 40.9 64 97 A Q 0 0 138 2,-0.2 3,-0.0 -53,-0.0 -53,-0.0 0.978 360.0 360.0 -75.8 360.0 34.7 -24.0 40.1 65 ! 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 66 102 A A 0 0 43 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0-112.0 35.0 -22.1 36.2 67 103 A G - 0 0 22 -5,-0.5 -5,-2.9 -4,-0.2 -56,-0.2 -0.943 360.0 -1.5 158.2-152.9 37.9 -19.9 34.9 68 104 A D E -AF 10 61A 87 -58,-0.7 -58,-2.6 -2,-0.3 2,-0.4 -0.437 52.8-164.4 -75.0 143.2 38.2 -16.5 33.2 69 105 A V E +AF 9 60A 4 -9,-3.3 -9,-1.9 -60,-0.2 2,-0.3 -0.990 9.9 175.0-121.2 132.1 35.2 -14.3 32.3 70 106 A I E -A 8 0A 45 -62,-2.1 -62,-2.0 -2,-0.4 2,-1.0 -0.943 38.3-112.4-127.7 158.4 35.2 -11.3 30.0 71 107 A V E +A 7 0A 0 -2,-0.3 74,-2.7 -64,-0.2 75,-0.5 -0.816 35.4 177.6 -89.4 105.5 32.4 -9.1 28.7 72 108 A W E + 0 0 0 -66,-1.9 2,-0.3 -2,-1.0 -65,-0.2 0.781 65.8 1.3 -83.6 -30.5 32.4 -10.1 25.0 73 109 A D E +A 6 0A 0 -67,-1.8 -67,-2.7 26,-0.1 2,-0.3 -0.984 65.0 175.2-151.7 155.8 29.4 -7.8 24.0 74 110 A R E +A 5 0A 99 -2,-0.3 25,-0.8 -69,-0.3 2,-0.3 -0.988 23.6 99.7-159.0 156.8 27.1 -5.4 25.8 75 111 A G E -AG 4 98A 33 -71,-2.0 -71,-2.3 -2,-0.3 2,-0.3 -0.956 63.9 -51.4 163.9-141.5 24.3 -3.0 25.1 76 112 A A E -AG 3 97A 16 21,-1.7 21,-3.0 -2,-0.3 2,-0.3 -0.883 37.2-158.4-129.0 160.4 20.5 -2.9 25.3 77 113 A W E -AG 2 96A 5 -75,-2.0 -75,-0.6 -2,-0.3 19,-0.2 -0.911 0.9-162.7-133.5 160.0 17.7 -5.2 24.1 78 114 A T E - 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H 0 107A 4 15,-2.4 15,-2.5 -2,-0.3 2,-0.5 -0.964 7.1-169.5-110.8 122.9 11.2 -14.7 23.0 93 129 A S E + H 0 106A 21 -2,-0.5 -13,-2.9 -12,-0.3 -12,-0.7 -0.966 27.1 147.0-111.4 130.1 11.4 -12.5 19.9 94 130 A F E -GH 79 105A 0 11,-2.3 11,-3.1 -2,-0.5 2,-0.3 -0.948 42.0-124.2-157.3 168.6 13.7 -9.5 20.4 95 131 A A E -GH 78 104A 9 -17,-2.4 -17,-2.1 -2,-0.3 2,-0.4 -0.927 22.6-145.3-122.2 149.0 16.2 -7.0 18.9 96 132 A L E -GH 77 103A 0 7,-2.7 7,-1.0 -2,-0.3 2,-0.3 -0.894 11.6-167.2-114.2 143.1 19.7 -6.3 20.2 97 133 A D E +GH 76 102A 33 -21,-3.0 -21,-1.7 -2,-0.4 5,-0.2 -0.733 43.3 137.6-125.2 76.0 21.5 -3.0 20.2 98 134 A G E -G 75 0A 18 3,-1.8 -23,-0.2 -2,-0.3 5,-0.1 -0.546 66.3-108.7-114.1-177.5 25.0 -4.2 21.0 99 135 A E S S+ 0 0 104 -25,-0.8 3,-0.1 -2,-0.2 -24,-0.1 0.849 116.9 11.2 -78.0 -37.9 28.6 -3.6 19.9 100 136 A K S S+ 0 0 23 1,-0.2 2,-0.4 -26,-0.1 -27,-0.1 0.785 127.4 52.5-111.1 -42.2 28.9 -6.9 18.1 101 137 A L + 0 0 0 -27,-0.1 -3,-1.8 2,-0.0 2,-0.3 -0.822 63.3 144.7-103.3 141.3 25.4 -8.3 17.9 102 138 A S E +H 97 0A 15 -2,-0.4 -5,-0.2 -5,-0.2 2,-0.1 -0.889 31.4 53.9-157.1 180.0 22.5 -6.3 16.6 103 139 A G E S-H 96 0A 7 -7,-1.0 -7,-2.7 -2,-0.3 2,-0.3 -0.360 92.6 -29.7 79.1-165.9 19.3 -6.8 14.7 104 140 A R E +H 95 0A 38 -9,-0.2 20,-2.8 20,-0.2 2,-0.3 -0.683 58.1 176.9-101.5 148.0 16.5 -9.2 15.5 105 141 A W E -HI 94 123A 1 -11,-3.1 -11,-2.3 -2,-0.3 2,-0.4 -0.916 17.2-144.1-143.1 158.9 16.8 -12.6 17.3 106 142 A H E -HI 93 122A 57 16,-2.9 16,-2.6 -2,-0.3 2,-0.5 -0.995 2.0-163.5-129.4 139.3 14.7 -15.5 18.6 107 143 A L E -HI 92 121A 0 -15,-2.5 -15,-2.4 -2,-0.4 2,-0.5 -0.994 19.8-174.7-112.0 122.4 15.1 -17.7 21.6 108 144 A I E -HI 91 120A 75 12,-2.6 12,-1.9 -2,-0.5 2,-0.3 -0.971 11.2-148.5-124.6 127.5 13.0 -20.8 21.2 109 145 A R E - 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