==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-JUN-11 3SHL . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.A.CARO,G.SUE,J.L.SCHLESSMAN,A.HEROUX,B.GARCIA-MORENO E. . 129 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7513.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 64.3 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 . 29 22.5 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 . 2 1.6 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 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 21.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 1 1 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 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 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 7 A L 0 0 86 0, 0.0 2,-0.4 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 167.8 15.1 -6.1 -26.6 2 8 A H - 0 0 122 62,-0.3 62,-0.5 63,-0.1 2,-0.2 -0.984 360.0-126.3-135.8 143.5 15.1 -2.8 -24.8 3 9 A K - 0 0 91 -2,-0.4 60,-0.2 60,-0.2 77,-0.1 -0.558 27.9-177.4 -77.6 152.4 14.1 -1.6 -21.4 4 10 A E E -A 62 0A 42 58,-2.4 58,-2.5 -2,-0.2 -2,-0.0 -0.974 34.3 -78.8-144.2 164.1 11.7 1.2 -21.0 5 11 A P E -A 61 0A 109 0, 0.0 2,-0.3 0, 0.0 56,-0.2 -0.136 42.3-169.1 -63.0 149.6 10.2 3.1 -18.0 6 12 A A E -A 60 0A 24 54,-1.5 2,-0.6 55,-0.1 54,-0.5 -0.973 15.8-143.2-135.4 153.6 7.4 1.6 -16.1 7 13 A T - 0 0 85 13,-0.4 13,-2.5 -2,-0.3 2,-0.4 -0.950 18.2-145.9-119.9 104.8 5.1 3.1 -13.4 8 14 A L E +D 19 0B 54 -2,-0.6 11,-0.3 11,-0.2 3,-0.1 -0.608 22.5 174.7 -71.8 129.3 4.2 0.7 -10.6 9 15 A I E - 0 0 70 9,-2.8 2,-0.3 -2,-0.4 10,-0.2 0.833 69.5 -42.6 -88.9 -52.2 0.7 1.2 -9.1 10 16 A K E -D 18 0B 110 8,-1.6 8,-3.2 0, 0.0 -1,-0.3 -0.960 54.0-103.6-169.7 149.1 1.0 -1.9 -6.9 11 17 A A E -D 17 0B 15 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.644 29.1-172.8 -72.5 149.0 2.3 -5.5 -6.8 12 18 A I - 0 0 74 4,-1.9 2,-0.2 1,-0.4 5,-0.2 0.833 54.9 -38.4-107.0 -61.1 -0.5 -8.0 -7.0 13 19 A D S S- 0 0 24 3,-1.9 3,-0.4 33,-0.1 -1,-0.4 -0.749 83.5 -55.0-150.4-160.9 1.0 -11.5 -6.4 14 20 A G S S+ 0 0 0 22,-0.4 77,-0.1 -2,-0.2 23,-0.1 0.814 131.8 18.2 -57.6 -33.9 4.1 -13.5 -7.3 15 21 A D S S+ 0 0 9 21,-0.1 15,-2.8 20,-0.1 2,-0.4 0.308 114.7 67.7-131.2 19.4 3.8 -13.0 -11.1 16 22 A T E + E 0 29B 12 -3,-0.4 -4,-1.9 13,-0.2 -3,-1.9 -0.989 48.8 177.1-138.6 144.6 1.5 -10.1 -11.7 17 23 A V E -DE 11 28B 8 11,-2.1 11,-3.4 -2,-0.4 2,-0.5 -0.954 28.2-122.9-135.1 160.0 1.8 -6.4 -11.0 18 24 A K E +DE 10 27B 68 -8,-3.2 -9,-2.8 -2,-0.3 -8,-1.6 -0.899 36.5 175.4-107.7 125.6 -0.4 -3.4 -11.7 19 25 A A E -DE 8 26B 7 7,-3.1 7,-2.6 -2,-0.5 2,-0.8 -0.916 36.4-120.4-130.0 154.9 1.2 -0.6 -13.7 20 26 A M E - E 0 25B 76 -13,-2.5 2,-0.6 -2,-0.3 -13,-0.4 -0.898 35.6-174.7 -94.5 107.8 0.1 2.7 -15.3 21 27 A Y E > S- E 0 24B 58 3,-2.9 3,-2.0 -2,-0.8 -15,-0.1 -0.944 70.3 -24.7-113.9 117.2 0.8 2.1 -19.0 22 28 A K T 3 S- 0 0 173 -2,-0.6 -1,-0.2 1,-0.3 -2,-0.0 0.853 129.0 -49.4 42.0 48.4 0.2 5.2 -21.1 23 29 A G T 3 S+ 0 0 55 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.1 0.576 117.9 111.4 74.1 12.0 -2.2 6.5 -18.5 24 30 A Q E < -E 21 0B 126 -3,-2.0 -3,-2.9 2,-0.0 2,-0.3 -0.961 69.4-126.5-116.1 129.7 -4.2 3.2 -18.2 25 31 A P E +E 20 0B 79 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.586 44.2 170.8 -73.2 132.6 -4.0 1.0 -15.1 26 32 A M E -E 19 0B 40 -7,-2.6 -7,-3.1 -2,-0.3 2,-0.4 -0.999 35.5-122.3-149.2 137.4 -3.1 -2.4 -16.5 27 33 A T E -E 18 0B 50 -2,-0.4 49,-2.6 -9,-0.2 2,-0.5 -0.721 25.5-155.8 -82.0 131.6 -2.1 -5.8 -15.1 28 34 A F E -Ef 17 76B 2 -11,-3.4 -11,-2.1 -2,-0.4 2,-0.5 -0.957 0.9-154.5-107.5 133.8 1.2 -7.0 -16.2 29 35 A R E -Ef 16 77B 17 47,-3.5 49,-1.6 -2,-0.5 -13,-0.2 -0.856 25.3-116.0-105.5 126.9 1.9 -10.7 -16.2 30 36 A L E > - f 0 78B 2 -15,-2.8 3,-0.8 -2,-0.5 49,-0.2 -0.463 32.8-119.5 -64.5 130.8 5.6 -11.7 -15.9 31 37 A L T 3 S+ 0 0 11 47,-2.2 49,-0.1 -2,-0.2 -1,-0.1 -0.384 83.7 6.7 -69.5 145.5 6.8 -13.6 -19.0 32 38 A L T 3 S+ 0 0 2 69,-0.5 68,-1.4 1,-0.2 2,-0.3 0.540 107.5 90.8 75.1 6.5 8.2 -17.2 -18.8 33 39 A V E < -H 99 0C 0 -3,-0.8 2,-0.3 66,-0.3 66,-0.2 -0.899 51.1-159.6-132.9 160.8 7.4 -17.9 -15.2 34 40 A D E -H 98 0C 58 64,-1.8 64,-2.2 -2,-0.3 3,-0.0 -0.892 10.5-170.2-139.3 116.4 4.7 -19.3 -13.0 35 41 A T - 0 0 5 -2,-0.3 62,-0.2 62,-0.2 -20,-0.1 -0.697 36.3 -95.7 -93.9 160.1 4.4 -18.6 -9.3 36 42 A P - 0 0 15 0, 0.0 -22,-0.4 0, 0.0 -21,-0.1 -0.303 47.7 -95.8 -65.5 157.7 2.0 -20.4 -7.0 37 43 A E > - 0 0 116 1,-0.1 3,-2.3 -24,-0.1 6,-0.2 -0.303 46.0 -97.0 -71.6 154.8 -1.3 -18.8 -6.3 38 50 A F T 3 S+ 0 0 136 1,-0.3 -1,-0.1 5,-0.2 4,-0.1 0.756 122.2 42.9 -50.4 -30.1 -1.4 -16.8 -3.0 39 51 A N T 3 S+ 0 0 116 4,-0.2 -1,-0.3 2,-0.1 2,-0.2 0.339 98.1 89.2-109.4 18.2 -2.9 -19.4 -0.9 40 52 A E S X S- 0 0 104 -3,-2.3 3,-2.8 1,-0.1 0, 0.0 -0.592 98.1 -68.0-100.4 162.3 -0.9 -22.3 -2.2 41 53 A K T 3 S+ 0 0 157 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.315 125.6 9.1 -55.5 131.9 2.4 -23.4 -0.8 42 54 A Y T 3> S+ 0 0 39 -4,-0.1 4,-2.8 -3,-0.1 -1,-0.3 0.345 99.2 114.3 75.3 -3.9 5.1 -20.8 -1.4 43 55 A G H <> S+ 0 0 0 -3,-2.8 4,-2.7 2,-0.2 5,-0.2 0.923 77.0 42.8 -52.8 -58.5 2.3 -18.5 -2.7 44 56 A P H > S+ 0 0 72 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.889 115.6 51.1 -61.8 -36.9 2.7 -15.9 0.1 45 57 A E H > S+ 0 0 100 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.911 111.0 47.0 -63.2 -43.8 6.5 -16.1 -0.2 46 58 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.918 113.6 49.5 -65.4 -44.9 6.4 -15.5 -4.0 47 59 A S H X S+ 0 0 23 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.896 112.6 46.6 -56.1 -48.1 4.0 -12.6 -3.5 48 60 A A H X S+ 0 0 56 -4,-2.3 4,-2.4 -5,-0.2 5,-0.2 0.839 110.7 52.4 -67.0 -36.3 6.1 -11.1 -0.8 49 61 A F H X S+ 0 0 69 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.962 114.3 41.3 -64.7 -49.7 9.3 -11.5 -2.8 50 62 A T H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.929 115.1 52.6 -62.9 -41.8 7.9 -9.8 -5.9 51 63 A K H X S+ 0 0 96 -4,-2.5 4,-2.7 -5,-0.2 5,-0.3 0.937 113.4 41.6 -62.9 -47.9 6.2 -7.1 -3.8 52 64 A K H X S+ 0 0 129 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.926 113.1 53.8 -68.9 -35.8 9.3 -6.2 -1.9 53 65 A M H X S+ 0 0 41 -4,-2.4 4,-0.5 -5,-0.2 -2,-0.2 0.934 118.0 34.7 -66.3 -45.0 11.5 -6.3 -5.0 54 66 A V H < S+ 0 0 3 -4,-2.7 3,-0.3 -5,-0.2 -2,-0.2 0.876 120.6 47.1 -77.1 -36.6 9.3 -3.9 -7.0 55 67 A E H < S+ 0 0 84 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.850 112.7 48.3 -70.9 -38.4 8.2 -1.6 -4.1 56 68 A N H < S+ 0 0 111 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.637 91.8 103.2 -80.2 -9.1 11.6 -1.2 -2.6 57 69 A A < - 0 0 22 -4,-0.5 3,-0.1 -3,-0.3 -3,-0.0 -0.329 68.3-141.2 -71.9 149.5 13.3 -0.3 -5.9 58 70 A K S S+ 0 0 197 1,-0.2 2,-0.4 -2,-0.0 -1,-0.1 0.780 90.0 17.9 -69.6 -29.0 14.2 3.2 -7.0 59 71 A K - 0 0 122 -52,-0.0 24,-2.0 2,-0.0 2,-0.4 -0.995 63.2-156.6-146.4 135.1 13.1 2.4 -10.6 60 72 A I E -AB 6 82A 21 -54,-0.5 -54,-1.5 -2,-0.4 2,-0.3 -0.963 17.9-177.2-105.0 144.8 10.9 -0.2 -12.2 61 73 A E E -AB 5 81A 33 20,-2.5 20,-2.9 -2,-0.4 2,-0.3 -0.955 10.3-151.7-129.2 154.2 11.5 -0.9 -16.0 62 74 A K E -AB 4 80A 2 -58,-2.5 -58,-2.4 -2,-0.3 2,-0.4 -0.919 2.3-160.8-122.3 159.5 9.7 -3.2 -18.3 63 75 A E E - B 0 79A 12 16,-2.1 16,-2.9 -2,-0.3 2,-0.2 -0.969 9.3-150.1-141.0 111.2 10.8 -5.0 -21.5 64 76 A F - 0 0 9 -62,-0.5 -62,-0.3 -2,-0.4 14,-0.2 -0.557 16.1-134.9 -71.7 148.5 8.5 -6.4 -24.1 65 77 A D - 0 0 3 12,-0.5 41,-0.1 3,-0.3 -1,-0.1 -0.130 33.0 -92.9 -86.6-166.8 9.6 -9.5 -26.0 66 78 A K S S+ 0 0 167 39,-0.2 40,-0.2 -2,-0.1 3,-0.1 0.585 103.1 47.2 -88.8 -14.7 9.2 -9.7 -29.8 67 79 A G S S- 0 0 33 38,-0.4 39,-0.1 1,-0.3 38,-0.1 0.224 106.6 -0.3-100.9-135.4 5.8 -11.4 -29.9 68 80 A Q - 0 0 141 1,-0.1 -1,-0.3 -4,-0.0 -3,-0.3 -0.248 46.2-169.7 -58.2 137.6 2.4 -10.8 -28.2 69 81 A R S S+ 0 0 122 1,-0.1 8,-2.2 -3,-0.1 2,-0.3 0.572 75.2 38.0-103.5 -8.0 2.4 -7.8 -25.8 70 82 A T B S-G 76 0B 58 6,-0.3 6,-0.2 -42,-0.1 2,-0.1 -0.976 76.1-138.3-134.9 149.7 -1.0 -8.7 -24.3 71 83 A D > - 0 0 32 4,-2.1 3,-2.4 -2,-0.3 -2,-0.0 -0.406 42.7 -85.3-100.2-178.9 -2.6 -12.0 -23.5 72 84 A K T 3 S+ 0 0 184 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.616 128.1 56.6 -63.9 -10.0 -6.1 -13.1 -24.0 73 85 A Y T 3 S- 0 0 167 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.372 119.2-106.3-103.7 5.8 -7.1 -11.5 -20.7 74 86 A G S < S+ 0 0 47 -3,-2.4 2,-0.3 1,-0.3 -47,-0.2 0.567 74.2 141.9 79.6 11.1 -5.8 -8.0 -21.6 75 87 A R - 0 0 72 -49,-0.1 -4,-2.1 -47,-0.1 -1,-0.3 -0.654 54.1-118.1 -82.7 140.7 -2.8 -8.4 -19.4 76 88 A G E -fG 28 70B 0 -49,-2.6 -47,-3.5 -2,-0.3 2,-0.5 -0.423 22.0-142.7 -71.2 150.5 0.5 -7.0 -20.5 77 89 A L E +f 29 0B 23 -8,-2.2 -12,-0.5 -49,-0.2 2,-0.3 -0.968 40.2 131.3-120.3 115.3 3.3 -9.5 -21.0 78 90 A A E -f 30 0B 0 -49,-1.6 -47,-2.2 -2,-0.5 2,-0.4 -0.984 57.9-107.1-151.4 165.7 6.8 -8.3 -20.1 79 91 A Y E -B 63 0A 0 -16,-2.9 -16,-2.1 -2,-0.3 2,-0.4 -0.861 41.3-149.7 -90.2 134.5 10.0 -8.9 -18.3 80 92 A I E -B 62 0A 7 -2,-0.4 7,-3.0 -18,-0.2 8,-0.6 -0.924 9.7-163.0-114.0 135.9 10.1 -6.6 -15.3 81 93 A Y E -BC 61 86A 18 -20,-2.9 -20,-2.5 -2,-0.4 2,-0.6 -0.950 7.5-161.3-120.7 134.1 13.3 -5.1 -13.8 82 94 A A E > S-BC 60 85A 6 3,-2.9 3,-1.8 -2,-0.4 -22,-0.2 -0.963 85.4 -21.6-114.9 112.1 13.7 -3.6 -10.4 83 95 A D T 3 S- 0 0 75 -24,-2.0 -1,-0.2 -2,-0.6 -23,-0.1 0.908 130.4 -50.2 48.8 43.1 16.9 -1.4 -10.3 84 96 A G T 3 S+ 0 0 38 1,-0.2 2,-0.5 -25,-0.2 -1,-0.3 0.405 115.1 115.4 84.9 -5.1 18.2 -3.3 -13.2 85 97 A K E < -C 82 0A 151 -3,-1.8 -3,-2.9 4,-0.0 2,-0.5 -0.871 68.9-121.7-102.1 128.3 17.6 -6.8 -11.8 86 98 A M E > -C 81 0A 16 -2,-0.5 4,-2.3 -5,-0.2 -5,-0.3 -0.560 14.1-159.1 -74.3 121.3 15.0 -9.0 -13.5 87 99 A V H > S+ 0 0 1 -7,-3.0 4,-2.5 -2,-0.5 5,-0.3 0.918 92.0 57.6 -63.7 -39.7 12.2 -10.0 -11.2 88 100 A N H > S+ 0 0 0 -8,-0.6 4,-1.5 1,-0.2 -1,-0.2 0.930 111.4 41.9 -58.8 -47.2 11.3 -13.0 -13.5 89 101 A E H > S+ 0 0 58 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.905 111.8 54.0 -65.7 -40.6 14.8 -14.4 -13.2 90 102 A A H X S+ 0 0 16 -4,-2.3 4,-1.8 1,-0.2 6,-0.2 0.903 106.8 51.4 -65.8 -38.0 15.1 -13.7 -9.5 91 103 A L H <>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 6,-0.9 0.921 113.0 45.2 -62.8 -45.3 11.9 -15.6 -8.7 92 104 A V H ><5S+ 0 0 0 -4,-1.5 3,-1.8 -5,-0.3 -2,-0.2 0.929 110.2 54.6 -66.4 -42.3 13.1 -18.6 -10.6 93 105 A R H 3<5S+ 0 0 60 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.842 109.0 47.8 -62.0 -29.7 16.5 -18.5 -9.1 94 106 A Q T 3<5S- 0 0 83 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.361 116.4-112.7 -92.7 6.9 15.1 -18.5 -5.6 95 107 A G T < 5S+ 0 0 0 -3,-1.8 32,-2.4 2,-0.2 -3,-0.2 0.719 87.0 117.0 70.2 24.6 12.7 -21.5 -6.4 96 108 A L S - 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