==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(PHOSPHORIC DIESTER) 18-DEC-92 1KAA . COMPND 2 MOLECULE: STAPHYLOCOCCAL NUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.HODEL,R.O.FOX . 136 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 91 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 24.3 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 . 4 2.9 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 . 9 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 19.9 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 . 2 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 0 249 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.0 -2.1 39.0 22.9 2 7 A L - 0 0 49 68,-0.1 2,-0.4 1,-0.0 70,-0.1 -0.517 360.0-163.8 -76.2 146.2 0.4 36.4 21.2 3 8 A H - 0 0 114 68,-0.3 68,-0.5 -2,-0.2 2,-0.2 -0.984 17.2-122.3-133.7 145.0 3.5 37.8 19.6 4 9 A K - 0 0 90 -2,-0.4 66,-0.2 66,-0.2 83,-0.1 -0.505 26.1-169.2 -79.1 137.7 6.1 36.6 17.2 5 10 A E E -A 69 0A 36 64,-2.5 64,-2.8 -2,-0.2 2,-0.1 -0.971 25.3-105.9-121.8 149.1 9.8 36.5 18.2 6 11 A P E +A 68 0A 107 0, 0.0 17,-0.4 0, 0.0 2,-0.3 -0.365 39.9 168.9 -71.3 148.4 13.0 35.9 16.0 7 12 A A E -A 67 0A 13 60,-2.1 60,-0.6 15,-0.1 2,-0.4 -0.947 25.7-131.2-148.9 166.7 14.9 32.7 16.1 8 13 A T E -B 21 0A 96 13,-1.8 13,-3.1 -2,-0.3 2,-0.2 -0.988 26.2-114.0-124.2 132.8 17.6 31.1 14.0 9 14 A L E +B 20 0A 43 -2,-0.4 11,-0.2 11,-0.2 3,-0.1 -0.409 36.1 165.9 -62.3 127.6 17.6 27.5 12.6 10 15 A I E - 0 0 73 9,-2.5 2,-0.3 1,-0.2 10,-0.2 0.747 68.7 -26.4 -97.9 -56.3 20.2 25.2 14.1 11 16 A K E -B 19 0A 119 8,-1.7 8,-3.7 0, 0.0 2,-0.4 -0.988 48.5-127.8-159.5 135.2 18.7 21.8 12.8 12 17 A A E +B 18 0A 15 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.745 29.8 176.3 -83.3 133.2 15.4 20.2 11.8 13 18 A I - 0 0 38 4,-2.2 2,-0.3 -2,-0.4 5,-0.2 0.788 56.8 -16.0-108.2 -40.6 15.1 16.9 13.8 14 19 A D S S- 0 0 6 3,-2.1 3,-0.5 40,-0.1 -1,-0.4 -0.894 79.0 -85.0-150.7 178.2 11.7 15.3 13.0 15 20 A G S S+ 0 0 0 22,-0.4 23,-0.1 -2,-0.3 83,-0.1 0.879 130.6 32.9 -61.8 -28.1 8.4 16.5 11.4 16 21 A D S S+ 0 0 7 21,-0.1 15,-3.0 1,-0.1 2,-0.4 0.373 115.7 61.9-109.0 3.9 7.2 17.9 14.8 17 22 A T E + C 0 30A 9 -3,-0.5 -4,-2.2 13,-0.2 -3,-2.1 -0.973 50.8 170.7-140.7 128.2 10.6 19.0 16.3 18 23 A V E -BC 12 29A 1 11,-2.0 11,-2.8 -2,-0.4 2,-0.5 -0.976 28.4-130.6-134.8 143.1 13.2 21.5 15.3 19 24 A K E +BC 11 28A 77 -8,-3.7 -9,-2.5 -2,-0.3 -8,-1.7 -0.865 34.9 177.7 -95.4 126.9 16.3 22.9 17.1 20 25 A L E -BC 9 27A 0 7,-3.0 7,-2.8 -2,-0.5 2,-0.7 -0.905 36.1-121.9-125.8 152.2 16.5 26.7 17.1 21 26 A M E +BC 8 26A 70 -13,-3.1 -13,-1.8 -2,-0.3 2,-0.5 -0.869 41.0 177.6 -89.1 114.7 18.8 29.4 18.5 22 27 A Y E > - C 0 25A 18 3,-3.0 3,-1.9 -2,-0.7 -15,-0.1 -0.979 64.0 -14.3-130.5 122.6 16.4 31.5 20.7 23 28 A K T 3 S- 0 0 131 -2,-0.5 -1,-0.2 -17,-0.4 -16,-0.1 0.936 129.8 -53.4 48.2 47.7 17.6 34.5 22.7 24 29 A G T 3 S+ 0 0 69 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.0 0.480 120.6 103.5 74.0 1.3 21.2 33.3 22.2 25 30 A Q E < S-C 22 0A 81 -3,-1.9 -3,-3.0 2,-0.0 2,-0.3 -0.938 73.0-119.9-115.3 135.7 20.5 29.8 23.6 26 31 A P E +C 21 0A 85 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.628 42.6 174.8 -66.8 129.8 20.1 26.4 21.6 27 32 A M E -C 20 0A 31 -7,-2.8 -7,-3.0 -2,-0.3 2,-0.4 -0.995 32.1-130.6-139.0 142.4 16.7 25.1 22.3 28 33 A T E -C 19 0A 44 -2,-0.3 55,-2.8 53,-0.3 2,-0.4 -0.796 27.8-158.1 -91.1 126.5 14.6 22.1 21.0 29 34 A F E -Cd 18 83A 0 -11,-2.8 -11,-2.0 -2,-0.4 2,-0.5 -0.944 10.0-155.4-111.1 135.4 11.1 23.1 20.0 30 35 A R E -Cd 17 84A 35 53,-3.0 55,-1.5 -2,-0.4 2,-0.4 -0.905 31.4-115.8-101.3 126.2 8.1 20.9 19.8 31 36 A L E > - d 0 85A 1 -15,-3.0 3,-0.9 -2,-0.5 55,-0.2 -0.491 35.0-118.4 -67.4 120.1 5.4 22.2 17.4 32 37 A L T 3 S+ 0 0 12 53,-2.4 55,-0.1 -2,-0.4 -1,-0.1 -0.302 81.1 1.8 -58.1 141.2 2.3 23.0 19.3 33 38 A L T 3 S+ 0 0 12 75,-0.2 74,-2.4 80,-0.1 2,-0.4 0.383 103.7 98.3 69.7 2.9 -1.0 21.2 18.6 34 39 A V E < -H 106 0B 0 -3,-0.9 2,-0.5 72,-0.3 72,-0.2 -0.933 51.8-157.5-123.4 144.4 0.1 18.8 15.9 35 40 A D E -H 105 0B 76 70,-2.7 70,-2.3 -2,-0.4 3,-0.0 -0.974 16.6-171.7-115.1 116.3 1.0 15.2 15.8 36 41 A T - 0 0 8 -2,-0.5 68,-0.2 68,-0.2 -20,-0.1 -0.704 35.1 -97.6 -94.7 154.1 3.2 14.1 12.9 37 42 A P - 0 0 13 0, 0.0 -22,-0.4 0, 0.0 2,-0.3 -0.407 54.4-122.8 -57.4 148.2 4.1 10.5 12.0 38 43 A E - 0 0 44 1,-0.2 9,-1.7 -24,-0.1 12,-0.3 -0.676 38.7-177.3-109.2 150.2 7.6 9.9 13.4 39 44 A T S S+ 0 0 39 -2,-0.3 7,-0.7 11,-0.3 2,-0.3 0.621 102.0 40.9 -96.0 -35.9 11.0 8.8 12.2 40 45 A K S S+ 0 0 132 5,-0.1 5,-0.1 10,-0.1 3,-0.0 -0.380 78.6 155.0-105.7 54.7 12.2 8.9 15.9 41 46 A H - 0 0 28 -2,-0.3 5,-0.1 3,-0.2 -3,-0.0 -0.735 43.6-136.8 -81.4 124.9 9.2 7.4 17.6 42 47 A P S S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.795 92.6 18.5 -53.3 -42.2 10.3 5.8 21.0 43 48 A K S S+ 0 0 169 1,-0.2 2,-0.2 -3,-0.0 -2,-0.1 0.898 119.2 45.1 -96.2 -78.0 8.2 2.6 20.5 44 49 A K S S- 0 0 123 1,-0.1 2,-0.5 -4,-0.0 3,-0.3 -0.583 89.4-116.9 -68.2 141.3 7.1 1.8 16.9 45 50 A G S S- 0 0 72 1,-0.2 -5,-0.1 -2,-0.2 -6,-0.1 -0.762 70.9 -27.6 -91.2 122.2 10.0 2.2 14.4 46 51 A V S S- 0 0 80 -7,-0.7 -7,-0.2 -2,-0.5 -1,-0.2 0.958 77.6-140.5 34.0 89.1 9.7 5.0 11.6 47 52 A E > - 0 0 44 -9,-1.7 3,-2.0 -3,-0.3 2,-0.3 -0.095 28.8 -77.9 -69.1 161.7 5.9 5.3 10.9 48 53 A K T 3 S+ 0 0 134 1,-0.3 -1,-0.1 2,-0.1 -10,-0.1 -0.489 120.7 13.6 -70.8 129.9 4.3 5.7 7.5 49 54 A Y T 3> S+ 0 0 54 -2,-0.3 4,-2.8 -3,-0.1 5,-0.3 0.271 94.3 114.6 80.5 2.1 4.6 9.4 6.3 50 55 A G H <> S+ 0 0 0 -3,-2.0 4,-2.7 -12,-0.3 -11,-0.3 0.963 78.4 45.5 -61.3 -48.6 7.2 10.0 9.0 51 56 A P H > S+ 0 0 57 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.913 115.2 48.2 -56.1 -44.1 10.0 10.6 6.3 52 57 A E H > S+ 0 0 82 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.894 112.8 45.4 -65.3 -46.6 7.6 12.8 4.3 53 58 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.3 0.923 114.8 50.9 -67.7 -40.4 6.5 14.9 7.3 54 59 A S H X S+ 0 0 23 -4,-2.7 4,-2.4 -5,-0.3 -2,-0.2 0.940 111.7 45.9 -58.0 -45.7 10.2 15.2 8.3 55 60 A A H X S+ 0 0 54 -4,-2.7 4,-3.3 -5,-0.2 5,-0.3 0.917 111.9 52.0 -66.7 -36.6 11.3 16.3 4.8 56 61 A F H X S+ 0 0 32 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.965 112.5 43.2 -65.5 -52.3 8.4 18.8 4.6 57 62 A T H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.3 0.961 116.7 50.7 -57.9 -42.2 9.3 20.5 8.0 58 63 A K H X S+ 0 0 95 -4,-2.4 4,-2.6 -5,-0.3 5,-0.3 0.947 111.3 44.6 -62.2 -46.6 13.0 20.4 7.0 59 64 A K H X S+ 0 0 107 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.953 113.7 52.2 -69.8 -38.5 12.6 21.9 3.6 60 65 A M H < S+ 0 0 22 -4,-2.5 4,-0.5 -5,-0.3 -1,-0.2 0.921 116.0 37.0 -63.1 -45.7 10.2 24.6 5.0 61 66 A V H >< S+ 0 0 3 -4,-2.7 3,-0.7 -5,-0.2 -1,-0.2 0.915 116.5 52.6 -77.1 -32.3 12.6 25.8 7.8 62 67 A E H 3< S+ 0 0 89 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.859 110.8 46.3 -71.3 -32.6 15.8 25.4 5.8 63 68 A N T 3< S+ 0 0 128 -4,-2.3 -1,-0.2 -5,-0.3 2,-0.2 0.481 90.2 111.0 -86.0 -0.2 14.5 27.5 2.9 64 69 A A < - 0 0 22 -3,-0.7 3,-0.2 -4,-0.5 -3,-0.0 -0.425 54.2-157.9 -72.2 135.5 13.2 30.3 5.0 65 70 A K S S+ 0 0 174 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.877 87.7 24.2 -68.3 -44.7 14.7 33.8 5.2 66 71 A K - 0 0 110 -58,-0.0 24,-2.9 -60,-0.0 2,-0.5 -0.978 66.3-166.8-129.3 119.7 13.1 34.5 8.6 67 72 A I E -AE 7 89A 15 -60,-0.6 -60,-2.1 -2,-0.5 2,-0.4 -0.916 13.2-176.1-100.8 135.5 12.0 32.0 11.2 68 73 A E E -AE 6 88A 55 20,-2.4 20,-3.1 -2,-0.5 2,-0.4 -0.966 14.0-148.0-128.5 145.8 9.8 33.3 14.1 69 74 A V E -AE 5 87A 0 -64,-2.8 -64,-2.5 -2,-0.4 2,-0.5 -0.902 6.8-165.6-111.9 144.1 8.5 31.5 17.2 70 75 A E E - E 0 86A 7 16,-2.4 16,-2.8 -2,-0.4 -66,-0.2 -0.959 9.2-153.9-129.3 106.2 5.2 32.4 18.8 71 76 A F E - E 0 85A 16 -68,-0.5 -68,-0.3 -2,-0.5 14,-0.2 -0.505 17.7-129.5 -72.5 152.8 4.5 31.0 22.3 72 77 A D - 0 0 3 12,-0.6 41,-0.2 3,-0.3 -1,-0.1 -0.148 33.3 -85.9 -89.4-162.5 0.9 30.4 23.4 73 78 A K S S+ 0 0 107 39,-0.6 40,-0.2 -2,-0.1 3,-0.1 0.657 104.9 49.2 -81.5 -19.0 -0.8 31.7 26.6 74 79 A G S S- 0 0 14 1,-0.3 37,-0.0 38,-0.1 -2,-0.0 0.127 107.4 -15.7 -99.3-144.2 0.1 28.8 28.8 75 80 A Q - 0 0 121 1,-0.1 -1,-0.3 -4,-0.0 -3,-0.3 -0.232 49.1-154.9 -63.2 141.1 3.3 26.9 29.7 76 81 A R S S+ 0 0 113 -3,-0.1 8,-2.6 -5,-0.1 2,-0.3 0.532 73.4 41.8 -97.0 -12.1 6.2 27.5 27.3 77 82 A T B S-F 83 0A 73 6,-0.3 6,-0.2 -48,-0.1 2,-0.1 -0.978 72.9-136.8-133.0 143.3 8.2 24.3 27.8 78 83 A D > - 0 0 35 4,-2.2 3,-2.3 -2,-0.3 4,-0.1 -0.441 45.2 -82.7 -83.2-174.8 7.0 20.6 28.2 79 84 A K T 3 S+ 0 0 172 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.751 128.1 58.6 -66.1 -18.0 8.4 18.0 30.7 80 85 A Y T 3 S- 0 0 160 2,-0.1 -1,-0.3 1,-0.0 0, 0.0 0.439 120.2-106.1 -87.4 4.5 11.3 17.2 28.4 81 86 A G S < S+ 0 0 48 -3,-2.3 2,-0.3 1,-0.3 -53,-0.3 0.592 73.2 143.9 82.7 4.1 12.5 20.9 28.4 82 87 A R - 0 0 65 -55,-0.1 -4,-2.2 -4,-0.1 -1,-0.3 -0.613 54.7-116.0 -78.2 137.4 11.3 21.5 24.8 83 88 A G E -dF 29 77A 0 -55,-2.8 -53,-3.0 -2,-0.3 2,-0.6 -0.465 23.7-141.9 -66.5 140.8 9.9 24.9 23.9 84 89 A L E +d 30 0A 23 -8,-2.6 -12,-0.6 -55,-0.2 2,-0.3 -0.928 44.1 133.1-109.2 111.5 6.2 24.7 23.0 85 90 A A E -dE 31 71A 0 -55,-1.5 -53,-2.4 -2,-0.6 2,-0.5 -0.956 60.6-107.8-155.0 163.7 5.4 27.1 20.1 86 91 A Y E - 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