==== 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 HYDROLASE 01-MAY-07 2PQE . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR L.SHAN,Y.TONG,T.XIE,M.WANG,J.WANG . 149 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9487.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 94 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 17.4 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 2.0 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 . 20 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 20.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.3 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 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 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 . 2 1 0 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 . 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 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 A 0 0 131 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -30.8 10.3 22.4 -14.3 2 2 A T + 0 0 134 2,-0.1 3,-0.2 1,-0.1 0, 0.0 0.809 360.0 120.6 60.1 30.2 8.6 19.4 -12.6 3 3 A S + 0 0 85 1,-0.2 2,-1.2 2,-0.0 3,-0.1 0.823 61.0 59.4 -90.7 -37.7 11.7 17.4 -13.3 4 4 A T + 0 0 107 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 -0.693 57.4 169.8 -95.9 83.7 12.5 16.5 -9.7 5 5 A K - 0 0 135 -2,-1.2 -1,-0.2 -3,-0.2 -2,-0.0 0.716 25.0-156.9 -64.7 -20.5 9.4 14.6 -8.6 6 6 A K + 0 0 140 1,-0.2 -1,-0.1 -3,-0.1 -2,-0.1 0.778 51.8 130.1 46.1 29.7 11.4 13.7 -5.4 7 7 A L + 0 0 62 68,-0.0 2,-0.5 2,-0.0 -1,-0.2 -0.085 26.2 136.9-101.5 32.8 8.9 10.8 -5.2 8 8 A H - 0 0 128 1,-0.1 66,-0.1 66,-0.0 0, 0.0 -0.710 51.6-129.7 -85.5 123.6 11.7 8.2 -4.8 9 9 A K + 0 0 63 -2,-0.5 2,-0.2 64,-0.1 66,-0.2 -0.224 33.9 165.8 -67.0 159.4 11.0 5.6 -2.1 10 10 A E + 0 0 104 64,-2.1 63,-0.2 83,-0.0 64,-0.1 -0.805 16.3 125.6-177.2 133.2 13.6 4.8 0.6 11 11 A A - 0 0 13 61,-0.4 17,-0.7 -2,-0.2 62,-0.2 0.094 50.2-120.6-151.1 -87.7 13.7 3.0 3.9 12 12 A A E -AB 27 72A 46 60,-1.8 60,-0.6 15,-0.1 2,-0.3 -0.411 66.9 -8.4 167.2 -81.3 16.2 0.2 4.7 13 13 A T E -A 26 0A 73 13,-1.6 13,-3.8 58,-0.2 2,-0.7 -0.998 53.3-126.6-148.8 147.5 14.9 -3.3 5.7 14 14 A L E -A 25 0A 8 -2,-0.3 11,-0.3 11,-0.3 3,-0.1 -0.848 15.6-171.8 -98.5 116.2 11.6 -4.9 6.5 15 15 A I E - 0 0 65 9,-2.0 2,-0.3 -2,-0.7 10,-0.2 0.956 64.3 -45.9 -69.0 -51.7 11.6 -6.8 9.8 16 16 A K E -A 24 0A 89 8,-1.5 8,-3.3 50,-0.0 2,-0.3 -0.906 51.8-108.1-179.1 151.6 8.1 -8.4 9.4 17 17 A A E -A 23 0A 12 6,-0.3 6,-0.3 -2,-0.3 4,-0.1 -0.668 20.0-173.9 -92.3 145.6 4.6 -7.6 8.3 18 18 A I S S- 0 0 87 4,-3.6 5,-0.2 -2,-0.3 -1,-0.1 0.853 80.9 -7.7-100.9 -56.8 1.7 -7.5 10.8 19 19 A D S S- 0 0 66 3,-1.7 2,-3.3 39,-0.1 3,-0.3 -0.308 97.4 -94.8-141.3 54.2 -1.5 -7.1 8.7 20 20 A G S S+ 0 0 0 1,-0.3 22,-0.1 2,-0.3 3,-0.1 -0.308 127.5 39.9 69.2 -64.4 -0.4 -6.5 5.1 21 21 A D S S+ 0 0 4 -2,-3.3 15,-1.3 20,-0.8 2,-0.9 0.813 109.2 66.3 -83.6 -33.1 -0.6 -2.7 5.4 22 22 A T E + C 0 35A 10 -3,-0.3 -4,-3.6 19,-0.3 -3,-1.7 -0.804 68.4 155.3 -94.8 105.8 0.9 -2.7 8.9 23 23 A V E -AC 17 34A 1 11,-2.2 11,-3.9 -2,-0.9 2,-0.9 -0.983 45.0-121.4-133.8 144.4 4.5 -3.9 8.8 24 24 A K E -AC 16 33A 83 -8,-3.3 -9,-2.0 -2,-0.4 -8,-1.5 -0.737 36.6-176.5 -86.9 106.1 7.5 -3.3 11.0 25 25 A L E -AC 14 32A 0 7,-2.6 7,-2.8 -2,-0.9 2,-1.0 -0.874 26.5-129.5-108.1 136.2 10.2 -1.7 8.8 26 26 A M E +AC 13 31A 85 -13,-3.8 -13,-1.6 -2,-0.4 2,-0.4 -0.713 35.6 177.8 -85.4 100.9 13.7 -0.9 10.0 27 27 A Y E > -AC 12 30A 80 3,-3.4 3,-2.7 -2,-1.0 -15,-0.1 -0.850 64.5 -10.5-108.0 141.7 14.3 2.8 9.1 28 28 A K T 3 S- 0 0 150 -17,-0.7 -1,-0.2 -2,-0.4 3,-0.1 0.744 135.5 -49.3 44.3 27.9 17.5 4.8 9.8 29 29 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 -3,-0.2 -1,-0.3 0.661 121.3 103.9 89.2 17.6 18.4 1.8 12.1 30 30 A Q E < -C 27 0A 83 -3,-2.7 -3,-3.4 -5,-0.1 2,-1.1 -0.996 68.4-130.9-137.2 133.1 15.1 1.6 13.9 31 31 A A E +C 26 0A 43 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.3 -0.684 39.3 171.2 -83.6 98.4 12.2 -0.9 13.5 32 32 A M E -C 25 0A 39 -7,-2.8 -7,-2.6 -2,-1.1 2,-0.7 -0.780 39.7-104.7-109.0 153.3 9.1 1.3 13.3 33 33 A T E -C 24 0A 27 -2,-0.3 55,-2.5 53,-0.3 2,-0.3 -0.660 39.6-161.5 -79.6 113.0 5.5 0.2 12.4 34 34 A F E -Cd 23 88A 0 -11,-3.9 -11,-2.2 -2,-0.7 2,-0.4 -0.670 5.4-160.5 -95.8 150.5 4.8 1.3 8.8 35 35 A R E -Cd 22 89A 66 53,-1.8 55,-2.7 -2,-0.3 2,-0.2 -0.973 25.6-116.5-135.7 120.6 1.3 1.6 7.4 36 36 A L E > - d 0 90A 4 -15,-1.3 3,-1.1 -2,-0.4 55,-0.3 -0.340 36.0-133.5 -55.9 115.6 0.5 1.7 3.6 37 37 A L T 3 S+ 0 0 5 53,-0.8 55,-0.1 1,-0.2 3,-0.1 -0.512 83.2 6.7 -75.9 139.6 -1.0 5.1 3.0 38 38 A L T 3 S+ 0 0 3 1,-0.2 74,-0.3 -2,-0.2 2,-0.3 0.750 117.5 94.2 61.9 24.7 -4.2 5.3 0.9 39 39 A V < - 0 0 3 -3,-1.1 2,-0.4 72,-0.3 72,-0.2 -0.971 58.9-153.7-144.1 158.0 -4.4 1.5 1.0 40 40 A D B -G 110 0B 18 70,-1.7 70,-1.9 -2,-0.3 2,-0.9 -0.908 6.1-173.6-138.8 108.4 -6.0 -1.2 3.1 41 41 A T - 0 0 0 -2,-0.4 -20,-0.8 1,-0.3 -19,-0.3 -0.767 67.6 -33.3-104.6 88.4 -4.5 -4.7 3.4 42 42 A A - 0 0 10 -2,-0.9 -1,-0.3 66,-0.5 -21,-0.2 0.485 49.0-160.7 75.6 138.7 -7.0 -6.9 5.3 43 43 A E + 0 0 84 -3,-0.1 2,-1.1 10,-0.0 -1,-0.1 -0.159 14.9 175.1-145.0 42.0 -9.2 -5.6 8.1 44 44 A T + 0 0 64 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.343 29.0 131.8 -56.6 94.0 -10.2 -8.8 9.9 45 45 A K + 0 0 162 -2,-1.1 -1,-0.2 0, 0.0 0, 0.0 0.050 58.0 63.6-135.0 23.4 -12.2 -7.2 12.8 46 46 A H S S- 0 0 145 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.573 92.1-129.9-119.7 -22.7 -15.4 -9.3 12.7 47 47 A T + 0 0 142 1,-0.0 -3,-0.0 0, 0.0 0, 0.0 0.952 58.6 139.3 69.1 51.2 -14.0 -12.7 13.6 48 48 A K S S- 0 0 130 0, 0.0 -4,-0.0 0, 0.0 -1,-0.0 0.886 80.8 -71.3 -90.0 -48.5 -15.7 -14.6 10.8 49 49 A K - 0 0 154 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 0.142 66.3 -87.4-179.0 -37.9 -12.9 -16.9 9.7 50 50 A G S S+ 0 0 17 6,-0.0 6,-1.1 7,-0.0 7,-0.2 0.601 110.5 73.6 118.9 22.7 -10.2 -15.0 8.0 51 51 A V + 0 0 86 4,-0.2 3,-0.2 3,-0.1 0, 0.0 0.025 48.4 118.2-151.6 30.1 -11.3 -14.9 4.4 52 52 A E S S- 0 0 24 1,-0.2 0, 0.0 2,-0.0 0, 0.0 0.774 104.1 -0.6 -71.4 -26.5 -14.2 -12.4 4.3 53 53 A K S S- 0 0 76 87,-0.0 -11,-0.2 55,-0.0 -1,-0.2 -0.080 116.9 -78.2-156.6 42.3 -12.2 -10.2 1.9 54 54 A Y S > S+ 0 0 58 -3,-0.2 4,-1.7 84,-0.1 -3,-0.1 0.874 79.9 149.0 60.4 38.5 -8.9 -11.8 1.3 55 55 A G H > S+ 0 0 2 2,-0.2 4,-1.3 1,-0.2 5,-0.2 0.916 70.7 44.6 -68.5 -44.2 -7.6 -10.6 4.7 56 56 A A H > S+ 0 0 58 -6,-1.1 4,-1.3 1,-0.2 -1,-0.2 0.818 115.7 48.6 -69.5 -31.3 -5.3 -13.5 5.3 57 57 A E H > S+ 0 0 107 2,-0.2 4,-2.7 -7,-0.2 5,-0.3 0.798 102.3 63.5 -77.9 -30.2 -4.0 -13.3 1.8 58 58 A A H X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.933 109.1 38.6 -59.2 -48.7 -3.4 -9.6 2.0 59 59 A S H X S+ 0 0 29 -4,-1.3 4,-3.0 2,-0.2 5,-0.2 0.859 114.0 56.4 -70.9 -36.6 -0.8 -10.0 4.7 60 60 A A H X S+ 0 0 41 -4,-1.3 4,-2.9 2,-0.2 5,-0.3 0.929 109.4 44.5 -61.2 -47.7 0.6 -13.1 3.1 61 61 A F H X S+ 0 0 21 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.912 120.2 40.6 -64.0 -44.3 1.3 -11.4 -0.2 62 62 A T H X S+ 0 0 0 -4,-1.7 4,-1.3 -5,-0.3 -2,-0.2 0.826 117.1 50.2 -73.4 -32.6 2.8 -8.3 1.5 63 63 A K H X S+ 0 0 87 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.902 116.8 38.8 -71.9 -43.8 4.6 -10.4 4.1 64 64 A K H X S+ 0 0 129 -4,-2.9 4,-1.3 -5,-0.2 5,-0.2 0.827 115.3 53.4 -76.0 -33.3 6.2 -12.7 1.5 65 65 A M H X S+ 0 0 40 -4,-1.9 4,-0.9 -5,-0.3 -2,-0.2 0.810 116.9 38.2 -71.1 -30.6 6.8 -9.9 -1.0 66 66 A V H X S+ 0 0 2 -4,-1.3 4,-1.2 2,-0.2 -52,-0.3 0.894 118.4 45.3 -86.1 -46.2 8.7 -7.9 1.7 67 67 A E H < S+ 0 0 99 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.743 122.9 39.4 -69.4 -23.3 10.5 -10.7 3.4 68 68 A N H < S+ 0 0 118 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.754 102.8 68.5 -95.3 -31.2 11.5 -12.1 0.0 69 69 A A H < S- 0 0 17 -4,-0.9 -2,-0.2 -5,-0.2 -3,-0.1 0.881 80.9-158.0 -54.9 -41.5 12.2 -8.8 -1.7 70 70 A K S < S+ 0 0 172 -4,-1.2 2,-0.4 -56,-0.1 -1,-0.2 -0.026 71.7 64.5 84.7 -30.6 15.2 -8.3 0.6 71 71 A K - 0 0 99 -58,-0.1 24,-3.8 2,-0.0 2,-0.4 -0.977 63.9-177.8-130.1 120.0 15.1 -4.6 -0.1 72 72 A I E -BE 12 94A 2 -60,-0.6 -60,-1.8 -2,-0.4 2,-0.4 -0.953 3.4-170.5-120.9 136.6 12.2 -2.4 1.1 73 73 A E E - E 0 93A 40 20,-3.6 20,-2.3 -2,-0.4 2,-0.3 -0.979 5.2-158.6-127.1 137.0 11.7 1.3 0.5 74 74 A V E - E 0 92A 5 -2,-0.4 -64,-2.1 18,-0.2 2,-0.5 -0.868 2.2-156.6-115.9 149.0 9.1 3.7 2.0 75 75 A E E - E 0 91A 10 16,-1.9 16,-2.0 -2,-0.3 2,-0.6 -0.963 5.9-153.8-128.7 115.9 7.8 7.0 0.8 76 76 A F - 0 0 64 -2,-0.5 14,-0.1 14,-0.2 5,-0.1 -0.783 17.0-167.8 -91.6 117.4 6.3 9.6 3.1 77 77 A D - 0 0 22 -2,-0.6 41,-0.1 12,-0.2 -1,-0.0 0.036 45.2 -78.1 -85.6-162.4 3.8 11.9 1.4 78 78 A K S S+ 0 0 160 39,-0.6 40,-0.3 2,-0.0 3,-0.1 0.717 101.0 101.6 -73.4 -21.1 2.2 15.1 2.6 79 79 A G S S- 0 0 10 38,-0.6 38,-0.2 1,-0.2 2,-0.1 0.062 93.1 -64.8 -56.2 173.3 -0.2 13.1 4.7 80 80 A Q - 0 0 60 36,-0.4 3,-0.2 1,-0.1 -1,-0.2 -0.414 36.2-144.3 -65.2 133.0 0.2 12.6 8.4 81 81 A R S S+ 0 0 169 1,-0.2 8,-1.6 -2,-0.1 2,-0.4 0.690 92.3 36.1 -70.6 -18.4 3.3 10.6 9.3 82 82 A T S S- 0 0 66 6,-0.2 2,-2.6 4,-0.1 -1,-0.2 -0.920 71.8-148.7-141.5 112.2 1.4 9.0 12.2 83 83 A D S S- 0 0 49 -2,-0.4 5,-0.1 1,-0.2 -2,-0.0 -0.353 72.2 -74.4 -76.4 62.1 -2.3 8.1 12.0 84 84 A K S S+ 0 0 182 -2,-2.6 -1,-0.2 1,-0.1 -2,-0.0 0.774 129.0 86.3 52.2 27.1 -2.9 8.8 15.7 85 85 A Y S S- 0 0 150 2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 0.158 102.3-114.5-138.6 15.5 -1.1 5.5 16.2 86 86 A G S S+ 0 0 66 1,-0.1 -53,-0.3 -4,-0.1 -4,-0.1 0.739 75.6 134.1 54.6 22.4 2.6 6.5 16.3 87 87 A R - 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