==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-SEP-08 3EJI . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR V.S.KHANGULOV,J.L.SCHLESSMAN,E.B.GARCIA-MORENO,M.BENNING, . 130 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7498.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 23.8 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 2.3 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 . 6 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 20.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 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 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 6 A K 0 0 245 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.8 -2.0 -39.3 -9.2 2 7 A L - 0 0 28 62,-0.0 2,-0.4 107,-0.0 64,-0.1 -0.746 360.0-154.4-108.4 155.7 1.0 -37.3 -7.9 3 8 A H - 0 0 121 62,-0.3 62,-0.5 -2,-0.3 2,-0.3 -0.985 13.7-126.0-134.4 143.9 4.3 -38.5 -6.4 4 9 A K - 0 0 86 -2,-0.4 60,-0.2 60,-0.2 77,-0.1 -0.642 24.0-164.7 -84.7 139.8 6.8 -37.1 -4.0 5 10 A E E -A 63 0A 24 58,-2.2 58,-3.0 -2,-0.3 -2,-0.0 -0.974 25.0-106.4-127.3 141.1 10.4 -37.0 -5.1 6 11 A P E +A 62 0A 107 0, 0.0 17,-0.5 0, 0.0 2,-0.3 -0.321 41.1 171.2 -65.1 147.1 13.5 -36.4 -2.8 7 12 A A E -A 61 0A 12 54,-1.9 54,-0.8 15,-0.1 2,-0.4 -0.947 24.1-135.2-145.9 167.0 15.3 -33.1 -2.9 8 13 A T E -B 21 0A 98 13,-1.8 13,-3.1 -2,-0.3 2,-0.2 -0.986 26.9-113.2-127.8 132.9 18.0 -31.5 -0.9 9 14 A L E +B 20 0A 44 -2,-0.4 11,-0.3 11,-0.2 3,-0.1 -0.432 36.3 167.1 -63.7 131.2 17.9 -28.0 0.4 10 15 A I E S- 0 0 85 9,-2.9 2,-0.3 1,-0.2 10,-0.2 0.739 70.3 -14.0 -99.6 -57.6 20.5 -25.7 -1.2 11 16 A K E -B 19 0A 115 8,-2.0 8,-3.2 44,-0.0 2,-0.3 -0.956 54.2-132.3-154.9 127.2 19.1 -22.4 -0.0 12 17 A A E +B 18 0A 13 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.613 28.9 178.8 -73.4 133.2 15.9 -21.0 1.5 13 18 A I - 0 0 74 4,-1.4 2,-0.2 1,-0.4 5,-0.2 0.875 48.3 -44.6-106.1 -64.4 15.1 -17.8 -0.5 14 19 A D S S- 0 0 19 3,-2.0 -1,-0.4 33,-0.1 3,-0.4 -0.751 80.6 -54.3-148.7-158.2 11.8 -16.2 0.7 15 20 A G S S+ 0 0 0 22,-0.4 77,-0.1 1,-0.2 23,-0.1 0.906 132.2 13.8 -55.0 -44.1 8.3 -17.2 1.7 16 21 A D S S+ 0 0 7 21,-0.1 15,-2.9 20,-0.1 2,-0.4 0.305 114.6 73.6-123.6 11.3 7.4 -19.1 -1.4 17 22 A T E + C 0 30A 11 -3,-0.4 -3,-2.0 13,-0.2 -4,-1.4 -0.988 50.1 164.6-130.0 135.7 10.7 -19.7 -3.3 18 23 A V E -BC 12 29A 0 11,-2.1 11,-3.4 -2,-0.4 2,-0.5 -0.987 30.3-129.1-147.0 152.2 13.5 -22.1 -2.3 19 24 A K E +BC 11 28A 73 -8,-3.2 -9,-2.9 -2,-0.3 -8,-2.0 -0.913 34.3 167.8-111.0 131.3 16.5 -23.5 -4.0 20 25 A L E -BC 9 27A 0 7,-2.8 7,-2.6 -2,-0.5 2,-0.6 -0.946 41.1-114.7-135.4 151.9 17.0 -27.3 -4.0 21 26 A M E +BC 8 26A 93 -13,-3.1 -13,-1.8 -2,-0.3 2,-0.4 -0.858 43.7 177.1 -86.1 121.5 19.1 -29.9 -5.6 22 27 A Y E > - C 0 25A 21 3,-3.4 3,-2.2 -2,-0.6 -15,-0.1 -0.999 62.3 -9.3-132.0 132.1 16.6 -31.9 -7.6 23 28 A K T 3 S- 0 0 163 -17,-0.5 -1,-0.1 -2,-0.4 -16,-0.1 0.855 132.1 -52.0 44.2 44.8 17.5 -34.9 -9.8 24 29 A G T 3 S+ 0 0 51 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.315 122.4 93.1 84.6 -7.6 21.2 -34.0 -9.4 25 30 A Q E < S-C 22 0A 129 -3,-2.2 -3,-3.4 -5,-0.0 2,-0.3 -0.915 77.3-113.1-121.6 144.8 20.9 -30.3 -10.4 26 31 A P E +C 21 0A 80 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.577 44.9 169.9 -70.5 136.6 20.3 -27.1 -8.5 27 32 A M E -C 20 0A 63 -7,-2.6 -7,-2.8 -2,-0.3 2,-0.4 -0.990 33.1-125.8-149.9 145.1 16.9 -25.6 -9.2 28 33 A T E -C 19 0A 36 -2,-0.3 49,-2.6 47,-0.3 2,-0.4 -0.827 28.2-156.9 -94.2 132.1 14.7 -22.8 -7.8 29 34 A F E -Cd 18 77A 0 -11,-3.4 -11,-2.1 -2,-0.4 2,-0.5 -0.923 9.4-155.8-112.5 139.1 11.2 -23.9 -6.9 30 35 A R E -Cd 17 78A 37 47,-3.1 49,-1.5 -2,-0.4 2,-0.4 -0.944 30.0-117.3-106.7 126.5 8.1 -21.7 -6.6 31 36 A K E > - d 0 79A 1 -15,-2.9 3,-1.0 -2,-0.5 49,-0.2 -0.479 32.5-118.0 -71.0 122.9 5.5 -23.1 -4.2 32 37 A L T 3 S+ 0 0 7 47,-2.5 49,-0.1 -2,-0.4 -1,-0.1 -0.288 84.1 2.5 -57.2 139.3 2.2 -23.9 -6.0 33 38 A L T 3 S+ 0 0 9 69,-0.3 68,-1.5 1,-0.1 2,-0.3 0.553 106.6 99.7 64.4 19.0 -1.1 -22.1 -5.2 34 39 A V E < -H 100 0B 0 -3,-1.0 2,-0.4 66,-0.3 66,-0.2 -0.972 50.0-162.8-131.0 147.5 0.4 -19.8 -2.6 35 40 A D E -H 99 0B 71 64,-2.5 64,-1.9 -2,-0.3 3,-0.0 -0.931 11.3-169.8-123.3 109.5 1.5 -16.1 -2.4 36 41 A T - 0 0 9 -2,-0.4 62,-0.2 62,-0.2 2,-0.1 -0.600 37.8 -94.3 -84.3 154.7 3.7 -15.1 0.5 37 42 A P - 0 0 12 0, 0.0 -22,-0.4 0, 0.0 11,-0.1 -0.450 44.2-105.2 -66.1 142.9 4.3 -11.4 1.0 38 43 A E > - 0 0 104 1,-0.1 3,-2.7 -2,-0.1 6,-0.3 -0.404 38.4-105.6 -63.2 149.8 7.5 -10.2 -0.7 39 50 A F T 3 S+ 0 0 109 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.738 119.8 58.0 -53.4 -26.9 10.1 -9.6 2.0 40 51 A N T 3 S+ 0 0 149 4,-0.2 -1,-0.3 2,-0.1 2,-0.2 0.213 100.9 68.7 -95.2 16.1 9.7 -5.9 1.8 41 52 A E S X S- 0 0 111 -3,-2.7 3,-1.8 1,-0.0 2,-0.3 -0.702 103.0 -60.3-120.9-178.6 6.0 -6.0 2.6 42 53 A K T 3 S+ 0 0 167 1,-0.3 -2,-0.1 -2,-0.2 -4,-0.0 -0.464 123.4 5.6 -70.4 123.9 3.9 -6.8 5.7 43 54 A Y T 3> S+ 0 0 45 -2,-0.3 4,-3.3 -4,-0.1 -1,-0.3 0.388 96.4 120.6 82.0 3.2 4.5 -10.4 6.9 44 55 A G H <> S+ 0 0 0 -3,-1.8 4,-2.2 -6,-0.3 -5,-0.2 0.956 77.1 39.3 -57.7 -58.6 7.2 -10.8 4.3 45 56 A P H > S+ 0 0 44 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.806 115.5 55.5 -64.9 -27.6 10.0 -11.5 6.7 46 57 A E H > S+ 0 0 90 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.940 109.1 45.0 -68.8 -50.0 7.6 -13.6 8.8 47 58 A A H X S+ 0 0 0 -4,-3.3 4,-2.2 1,-0.2 5,-0.2 0.892 114.3 51.1 -59.3 -39.9 6.7 -15.8 5.8 48 59 A S H X S+ 0 0 16 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.885 111.1 46.7 -65.6 -41.4 10.5 -16.0 4.9 49 60 A A H X S+ 0 0 58 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.908 111.6 51.7 -66.5 -42.4 11.4 -17.1 8.4 50 61 A F H X S+ 0 0 39 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.972 114.6 41.3 -59.2 -56.4 8.7 -19.7 8.6 51 62 A T H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.3 0.934 113.9 54.1 -55.7 -49.3 9.6 -21.3 5.3 52 63 A K H X S+ 0 0 94 -4,-2.4 4,-2.7 -5,-0.2 5,-0.3 0.938 110.0 46.0 -54.3 -51.0 13.3 -21.1 6.1 53 64 A K H X S+ 0 0 144 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.936 112.2 51.9 -56.4 -46.9 12.9 -22.9 9.4 54 65 A M H < S+ 0 0 73 -4,-2.4 4,-0.5 -5,-0.2 -2,-0.2 0.906 116.0 38.6 -59.0 -46.3 10.8 -25.6 7.9 55 66 A V H < S+ 0 0 3 -4,-2.5 3,-0.3 2,-0.2 -46,-0.2 0.881 118.5 46.3 -77.3 -39.3 13.2 -26.4 5.1 56 67 A E H < S+ 0 0 91 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.872 116.2 45.1 -66.7 -36.8 16.5 -26.1 7.1 57 68 A N S < S+ 0 0 115 -4,-2.5 -1,-0.2 -5,-0.3 2,-0.2 0.517 91.6 103.5 -92.1 -4.6 15.2 -28.1 10.0 58 69 A A - 0 0 19 -4,-0.5 3,-0.1 -3,-0.3 -3,-0.0 -0.509 55.8-159.2 -73.9 144.4 13.7 -30.9 7.9 59 70 A K S S+ 0 0 181 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.760 85.3 34.3 -88.2 -31.7 15.5 -34.1 7.7 60 71 A K - 0 0 144 -52,-0.0 24,-2.8 -54,-0.0 2,-0.4 -0.990 67.7-170.2-123.9 123.9 13.7 -35.0 4.5 61 72 A I E -AE 7 83A 13 -54,-0.8 -54,-1.9 -2,-0.4 2,-0.4 -0.911 10.8-174.2-105.4 138.4 12.6 -32.5 1.8 62 73 A E E -AE 6 82A 52 20,-2.6 20,-2.7 -2,-0.4 2,-0.4 -0.978 14.2-151.8-130.9 149.1 10.3 -33.7 -1.0 63 74 A V E -AE 5 81A 0 -58,-3.0 -58,-2.2 -2,-0.4 2,-0.5 -0.954 8.1-169.3-116.8 138.8 9.0 -32.1 -4.1 64 75 A E E - E 0 80A 13 16,-2.2 16,-2.6 -2,-0.4 -60,-0.2 -0.941 10.0-153.0-130.2 105.8 5.7 -33.0 -5.7 65 76 A F E - E 0 79A 27 -62,-0.5 -62,-0.3 -2,-0.5 14,-0.2 -0.433 15.4-134.8 -69.9 152.5 4.8 -31.7 -9.2 66 77 A D - 0 0 0 12,-0.6 41,-0.1 3,-0.2 -1,-0.1 -0.218 30.1 -91.7 -94.5-162.8 1.2 -31.3 -10.1 67 78 A K S S+ 0 0 124 39,-0.3 40,-0.2 -2,-0.1 3,-0.1 0.530 101.8 65.4 -93.3 -12.2 -0.6 -32.3 -13.3 68 79 A G S S- 0 0 15 1,-0.2 38,-0.2 36,-0.1 37,-0.1 0.042 106.1 -29.8 -90.0-157.5 -0.1 -28.9 -15.1 69 80 A Q - 0 0 96 36,-1.4 -1,-0.2 1,-0.1 -3,-0.2 -0.362 51.4-154.3 -62.0 135.2 3.0 -27.0 -16.3 70 81 A R S S+ 0 0 133 -3,-0.1 8,-3.4 -5,-0.1 2,-0.3 0.581 72.0 41.3 -94.7 -11.2 6.0 -27.9 -14.2 71 82 A T B S-F 77 0A 68 6,-0.3 6,-0.2 -42,-0.1 2,-0.1 -0.980 71.6-137.4-134.6 142.0 8.0 -24.7 -14.7 72 83 A D > - 0 0 22 4,-2.2 3,-1.3 -2,-0.3 -2,-0.0 -0.292 42.9 -91.5 -83.1-175.3 7.1 -21.0 -14.8 73 84 A K T 3 S+ 0 0 171 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.651 125.5 61.1 -73.8 -13.1 8.5 -18.6 -17.4 74 85 A Y T 3 S- 0 0 175 2,-0.1 -1,-0.3 0, 0.0 0, 0.0 0.305 120.9-106.3 -95.0 5.2 11.3 -17.6 -15.0 75 86 A G S < S+ 0 0 46 -3,-1.3 2,-0.4 1,-0.3 -47,-0.3 0.544 71.3 146.2 83.8 9.5 12.5 -21.3 -15.0 76 87 A R - 0 0 62 -49,-0.1 -4,-2.2 -47,-0.1 -1,-0.3 -0.651 53.1-117.1 -84.9 131.8 11.2 -22.0 -11.5 77 88 A G E -dF 29 71A 0 -49,-2.6 -47,-3.1 -2,-0.4 2,-0.7 -0.464 24.1-141.1 -56.3 130.0 9.9 -25.6 -10.7 78 89 A L E +d 30 0A 9 -8,-3.4 -12,-0.6 -49,-0.2 2,-0.3 -0.878 45.7 134.4-102.5 107.0 6.2 -25.4 -9.8 79 90 A A E -dE 31 65A 0 -49,-1.5 -47,-2.5 -2,-0.7 2,-0.5 -0.924 61.1-106.3-146.7 165.5 5.6 -27.8 -6.9 80 91 A Y E - E 0 64A 0 -16,-2.6 -16,-2.2 -2,-0.3 2,-0.5 -0.874 42.3-147.9 -91.5 127.0 4.2 -28.7 -3.6 81 92 A I E - E 0 63A 0 -2,-0.5 7,-3.0 -18,-0.2 8,-0.6 -0.901 12.3-165.7-105.4 129.7 7.1 -28.8 -1.1 82 93 A Y E -GE 87 62A 14 -20,-2.7 -20,-2.6 -2,-0.5 2,-0.5 -0.930 10.9-165.1-115.3 137.2 7.1 -31.1 1.9 83 94 A A E > S-GE 86 61A 7 3,-2.4 3,-2.0 -2,-0.4 -22,-0.2 -0.992 85.2 -18.7-114.3 115.4 9.3 -31.0 5.0 84 95 A D T 3 S- 0 0 65 -24,-2.8 -1,-0.1 -2,-0.5 -23,-0.1 0.900 130.2 -49.6 54.0 46.7 9.1 -34.4 6.8 85 96 A G T 3 S+ 0 0 41 -25,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.375 115.9 116.4 77.3 -3.1 5.9 -35.3 5.1 86 97 A K E < -G 83 0A 155 -3,-2.0 -3,-2.4 4,-0.0 2,-0.5 -0.868 68.6-123.1-107.4 122.4 4.3 -32.0 5.9 87 98 A M E > -G 82 0A 14 -2,-0.6 4,-2.4 -5,-0.2 -5,-0.3 -0.428 15.0-161.9 -68.4 114.0 3.3 -29.7 3.1 88 99 A V H > S+ 0 0 1 -7,-3.0 4,-2.6 -2,-0.5 5,-0.2 0.860 90.3 57.0 -58.9 -38.4 5.0 -26.3 3.4 89 100 A N H > S+ 0 0 0 -8,-0.6 4,-1.8 1,-0.2 -1,-0.2 0.945 111.0 43.5 -60.3 -50.3 2.5 -24.6 1.0 90 101 A E H > S+ 0 0 61 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.916 111.6 53.5 -57.7 -46.6 -0.4 -25.7 3.2 91 102 A A H X S+ 0 0 26 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.892 107.3 51.9 -60.3 -44.6 1.4 -24.7 6.5 92 103 A L H <>S+ 0 0 0 -4,-2.6 5,-2.8 2,-0.2 6,-0.6 0.943 113.0 43.7 -55.3 -49.5 2.0 -21.2 5.2 93 104 A V H ><5S+ 0 0 0 -4,-1.8 3,-1.8 1,-0.2 -2,-0.2 0.931 113.6 50.9 -66.7 -41.8 -1.6 -20.7 4.3 94 105 A R H 3<5S+ 0 0 88 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.829 108.7 51.9 -67.5 -32.1 -2.8 -22.2 7.6 95 106 A Q T 3<5S- 0 0 84 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.451 116.5-118.1 -78.4 -0.6 -0.5 -20.0 9.6 96 107 A G T < 5S+ 0 0 0 -3,-1.8 32,-2.7 -4,-0.2 33,-0.2 0.855 83.9 118.3 63.8 35.0 -2.0 -17.0 7.7 97 108 A L S - 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