==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (PHOSPHORIC DIESTER) 15-SEP-95 2SOB . COMPND 2 MOLECULE: STAPHYLOCOCCAL NUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.T.ALEXANDRESCU,A.G.GITTIS,C.ABEYGUNAWARDANA,D.SHORTLE . 103 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7647.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 44 42.7 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 . 11 10.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 . 16 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 0 0 1 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 159 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.4 -1.7 17.7 -20.0 2 2 A T - 0 0 121 2,-0.0 2,-1.3 0, 0.0 0, 0.0 -0.905 360.0-104.8-121.7 151.0 1.8 16.4 -21.0 3 3 A S + 0 0 138 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.567 64.6 136.1 -75.0 95.9 3.1 12.9 -21.7 4 4 A T + 0 0 59 -2,-1.3 2,-0.4 74,-0.1 74,-0.3 -0.023 29.8 117.6-131.2 30.5 5.1 12.2 -18.5 5 5 A K + 0 0 143 1,-0.1 74,-0.0 72,-0.1 72,-0.0 -0.839 23.5 103.3-103.5 136.3 4.0 8.6 -17.6 6 6 A K - 0 0 107 -2,-0.4 -1,-0.1 69,-0.1 71,-0.1 0.182 66.3-129.4-175.0 -38.0 6.5 5.7 -17.5 7 7 A L - 0 0 25 -3,-0.3 70,-0.3 69,-0.1 68,-0.1 0.627 14.3-132.1 75.3 125.6 7.3 4.9 -13.9 8 8 A H - 0 0 94 68,-0.8 2,-0.2 66,-0.1 69,-0.1 0.467 24.9-119.7 -81.5-133.1 10.9 4.6 -12.7 9 9 A K + 0 0 146 66,-0.1 65,-0.2 67,-0.1 66,-0.2 -0.817 33.7 158.6-176.4 133.6 12.2 1.6 -10.6 10 10 A E - 0 0 78 -2,-0.2 64,-2.1 83,-0.0 83,-0.2 -0.908 40.9-105.6-163.7 133.4 13.7 1.0 -7.1 11 11 A P + 0 0 76 0, 0.0 2,-0.2 0, 0.0 62,-0.2 -0.110 42.2 174.5 -57.6 156.8 14.0 -1.9 -4.7 12 12 A A - 0 0 19 58,-0.3 2,-0.3 16,-0.1 15,-0.2 -0.606 28.2-107.8-142.5-156.2 11.7 -1.9 -1.6 13 13 A T - 0 0 52 -2,-0.2 13,-1.0 58,-0.1 2,-0.2 -0.931 31.7-111.9-151.4 121.4 10.8 -4.2 1.3 14 14 A L E +A 25 0A 67 55,-0.5 11,-0.2 -2,-0.3 53,-0.1 -0.321 46.2 157.6 -56.4 117.9 7.4 -6.0 1.8 15 15 A I E - 0 0 55 9,-2.2 10,-0.2 -2,-0.2 2,-0.2 0.798 66.4 -39.2-107.1 -57.7 5.7 -4.5 4.8 16 16 A K E -A 24 0A 107 8,-1.8 8,-1.2 50,-0.0 2,-0.7 -0.607 47.8-133.4-175.4 109.3 2.0 -5.2 4.4 17 17 A A - 0 0 20 6,-0.2 6,-0.2 46,-0.2 3,-0.1 -0.541 22.3-173.7 -70.3 111.6 -0.2 -5.3 1.2 18 18 A I - 0 0 55 -2,-0.7 2,-0.2 4,-0.1 5,-0.2 0.979 59.1 -36.7 -72.1 -58.1 -3.3 -3.3 2.2 19 19 A D S S- 0 0 21 3,-2.3 -1,-0.1 1,-0.2 36,-0.1 -0.667 83.9 -57.6-146.6-158.8 -5.4 -3.9 -1.0 20 20 A G S S+ 0 0 3 -2,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.971 133.1 10.2 -56.9 -84.2 -4.9 -4.1 -4.9 21 21 A D S S+ 0 0 33 -3,-0.1 2,-0.5 70,-0.1 69,-0.2 0.826 118.3 85.7 -67.1 -29.4 -3.3 -0.8 -5.7 22 22 A T + 0 0 11 11,-0.1 -3,-2.3 -5,-0.1 2,-0.3 -0.605 57.8 157.8 -77.0 122.2 -2.7 -0.1 -2.0 23 23 A V E - B 0 34A 3 11,-0.9 11,-2.1 -2,-0.5 2,-0.6 -0.991 34.7-139.4-147.5 136.9 0.5 -1.7 -0.8 24 24 A K E +AB 16 33A 67 -8,-1.2 -9,-2.2 -2,-0.3 -8,-1.8 -0.848 44.4 129.4-100.7 121.8 2.9 -1.0 2.2 25 25 A L E -AB 14 32A 0 7,-0.9 7,-1.4 -2,-0.6 2,-0.8 -0.986 56.8-111.8-160.7 161.7 6.7 -1.2 1.5 26 26 A M E + B 0 31A 58 -13,-1.0 3,-0.4 -2,-0.3 -2,-0.0 -0.838 31.5 171.1-104.9 102.0 9.9 0.9 1.9 27 27 A Y S S+ 0 0 61 -2,-0.8 -1,-0.2 3,-0.6 45,-0.0 0.855 89.3 17.3 -77.9 -33.0 11.1 2.1 -1.5 28 28 A K S S- 0 0 147 2,-0.3 -1,-0.2 -18,-0.0 -16,-0.1 -0.225 129.5 -76.4-130.5 43.8 13.8 4.4 0.1 29 29 A G S S+ 0 0 65 -3,-0.4 -3,-0.1 1,-0.2 -17,-0.1 0.693 104.2 117.7 71.8 15.4 14.0 3.0 3.7 30 30 A Q - 0 0 110 -5,-0.1 -3,-0.6 0, 0.0 2,-0.5 -0.931 64.6-136.4-122.0 111.4 10.6 4.8 4.4 31 31 A P E +B 26 0A 78 0, 0.0 -5,-0.2 0, 0.0 2,-0.2 -0.472 51.4 132.2 -64.2 110.4 7.6 2.6 5.4 32 32 A M E -B 25 0A 42 -7,-1.4 -7,-0.9 -2,-0.5 2,-0.4 -0.635 51.8-105.1-141.2-159.9 4.7 4.1 3.4 33 33 A T E -B 24 0A 26 -9,-0.2 55,-0.8 -2,-0.2 2,-0.5 -1.000 21.0-158.2-140.8 138.1 1.8 3.1 1.1 34 34 A F E +B 23 0A 0 -11,-2.1 -11,-0.9 -2,-0.4 55,-0.2 -0.969 23.7 155.9-122.1 128.1 1.4 3.4 -2.6 35 35 A R > + 0 0 73 -2,-0.5 2,-2.1 53,-0.2 3,-2.0 0.709 10.2 177.2-116.8 -39.4 -1.9 3.4 -4.5 36 36 A L T 3 S+ 0 0 26 1,-0.3 -1,-0.1 45,-0.1 53,-0.1 -0.435 93.4 11.3 67.2 -82.7 -1.3 5.3 -7.8 37 37 A L T 3 S- 0 0 130 -2,-2.1 -1,-0.3 53,-0.1 -15,-0.1 0.649 111.8-131.2 -95.8 -18.3 -4.9 4.7 -9.1 38 38 A L < - 0 0 67 -3,-2.0 -3,-0.1 -17,-0.1 -2,-0.0 0.635 16.0-107.5 71.3 126.6 -6.0 3.5 -5.6 39 39 A V - 0 0 15 1,-0.1 -4,-0.0 20,-0.0 -20,-0.0 0.335 24.9-121.7 -63.5-156.6 -8.0 0.2 -5.3 40 40 A D + 0 0 100 3,-0.0 -1,-0.1 1,-0.0 -2,-0.0 -0.218 62.4 125.2-151.7 54.1 -11.8 0.2 -4.5 41 41 A T + 0 0 45 1,-0.1 2,-0.5 15,-0.0 14,-0.0 0.966 60.8 71.2 -79.6 -55.1 -12.4 -1.9 -1.3 42 42 A P + 0 0 88 0, 0.0 2,-0.4 0, 0.0 3,-0.1 -0.478 61.2 171.5 -65.1 113.3 -14.2 0.8 0.8 43 43 A E - 0 0 113 -2,-0.5 3,-0.1 1,-0.3 -3,-0.0 -0.741 61.1 -38.0-129.9 87.5 -17.7 1.1 -0.9 44 44 A T - 0 0 115 -2,-0.4 2,-0.6 1,-0.1 -1,-0.3 0.822 67.7-115.6 65.3 111.9 -20.1 3.3 1.2 45 45 A K - 0 0 196 -3,-0.1 -1,-0.1 5,-0.0 3,-0.0 -0.664 33.1-151.2 -80.2 116.7 -19.9 2.9 5.0 46 46 A H - 0 0 111 -2,-0.6 4,-0.2 2,-0.2 -2,-0.0 -0.622 17.9-126.8 -90.1 150.8 -23.2 1.4 6.2 47 47 A P S S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.905 92.4 72.5 -60.6 -45.1 -24.6 2.0 9.7 48 48 A K S S- 0 0 139 1,-0.1 2,-0.3 -3,-0.0 -2,-0.2 -0.343 101.9 -94.4 -70.6 154.6 -25.0 -1.7 10.4 49 49 A K + 0 0 206 1,-0.1 -1,-0.1 -2,-0.0 0, 0.0 -0.515 47.5 177.8 -71.6 131.4 -21.8 -3.8 11.0 50 50 A G - 0 0 76 -2,-0.3 2,-0.3 -4,-0.2 -1,-0.1 0.530 35.8 -77.3-100.9-112.2 -20.6 -5.5 7.8 51 51 A V - 0 0 128 2,-0.0 2,-0.5 0, 0.0 -1,-0.0 -0.954 28.7-121.5-160.0 137.9 -17.4 -7.6 7.7 52 52 A E - 0 0 161 -2,-0.3 2,-0.4 2,-0.0 0, 0.0 -0.690 31.1-170.7 -84.4 127.4 -13.6 -6.9 7.6 53 53 A K - 0 0 128 -2,-0.5 -2,-0.0 1,-0.1 -12,-0.0 -0.940 24.3-147.4-120.2 140.7 -11.9 -8.3 4.5 54 54 A Y S S- 0 0 142 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.889 81.8 -15.2 -72.4 -37.6 -8.1 -8.5 3.8 55 55 A G - 0 0 3 1,-0.1 -1,-0.3 -36,-0.1 5,-0.1 -0.969 68.4-110.2-165.5 150.2 -8.5 -8.1 0.0 56 56 A P - 0 0 36 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.384 52.1 -80.5 -63.5-157.9 -11.1 -8.3 -2.7 57 57 A E S > S+ 0 0 158 2,-0.1 4,-1.0 3,-0.1 3,-0.5 0.962 121.3 15.3 -78.0 -80.7 -11.2 -11.0 -5.4 58 58 A A H >> S+ 0 0 66 1,-0.2 4,-1.5 2,-0.2 3,-0.5 0.898 127.7 57.3 -63.5 -37.5 -8.7 -10.2 -8.2 59 59 A S H 3> S+ 0 0 23 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.822 95.5 66.2 -63.6 -27.7 -7.0 -7.6 -5.9 60 60 A A H 3> S+ 0 0 4 -3,-0.5 4,-0.6 1,-0.2 -1,-0.2 0.930 102.7 45.6 -60.4 -41.6 -6.5 -10.4 -3.3 61 61 A F H XX S+ 0 0 126 -4,-1.0 3,-1.1 -3,-0.5 4,-1.0 0.887 107.8 57.4 -68.7 -34.9 -4.0 -12.1 -5.8 62 62 A T H 3< S+ 0 0 27 -4,-1.5 3,-0.3 1,-0.3 -1,-0.2 0.841 97.5 63.5 -63.6 -29.4 -2.4 -8.7 -6.4 63 63 A K H 3X S+ 0 0 10 -4,-1.7 4,-0.8 1,-0.2 -1,-0.3 0.805 96.5 58.3 -64.5 -28.0 -1.8 -8.6 -2.6 64 64 A K H XX S+ 0 0 84 -3,-1.1 2,-3.1 -4,-0.6 4,-1.2 0.871 88.0 72.4 -73.0 -34.3 0.5 -11.7 -3.1 65 65 A M H 3< S+ 0 0 20 -4,-1.0 29,-0.3 -3,-0.3 -1,-0.2 -0.259 112.3 29.3 -75.8 57.2 2.8 -9.8 -5.6 66 66 A L H 34 S+ 0 0 0 -2,-3.1 -1,-0.2 -3,-0.2 -2,-0.2 0.198 105.1 68.9 178.1 -29.0 4.1 -7.9 -2.5 67 67 A E H << S+ 0 0 127 -4,-0.8 -2,-0.1 -3,-0.5 -3,-0.1 0.777 121.4 18.0 -80.7 -25.5 3.8 -10.1 0.6 68 68 A N S < S+ 0 0 88 -4,-1.2 2,-0.6 26,-0.1 -1,-0.2 0.229 92.3 122.6-128.2 13.0 6.5 -12.5 -0.7 69 69 A A + 0 0 1 -5,-0.2 -55,-0.5 1,-0.2 3,-0.1 -0.663 29.9 175.2 -80.7 119.9 8.3 -10.3 -3.3 70 70 A K + 0 0 174 -2,-0.6 2,-0.5 1,-0.2 -58,-0.3 0.928 69.4 52.5 -88.4 -56.8 12.0 -10.0 -2.4 71 71 A K S S+ 0 0 170 -60,-0.1 24,-0.8 -58,-0.1 2,-0.3 -0.682 76.5 173.9 -80.8 121.9 13.3 -8.1 -5.5 72 72 A I - 0 0 0 -2,-0.5 22,-0.2 22,-0.2 20,-0.0 -0.870 27.5-169.7-126.6 162.1 11.1 -5.0 -5.9 73 73 A E - 0 0 53 -2,-0.3 18,-0.1 -62,-0.2 21,-0.1 -0.363 16.2-156.5-147.7 59.9 11.3 -2.0 -8.3 74 74 A V - 0 0 3 -64,-2.1 2,-0.9 -65,-0.2 18,-0.2 -0.150 15.7-152.2 -42.3 105.8 8.7 0.5 -7.0 75 75 A E B -C 91 0B 22 16,-1.4 16,-1.3 -66,-0.2 2,-0.7 -0.771 14.4-173.6 -92.6 107.2 8.1 2.4 -10.3 76 76 A F - 0 0 30 -2,-0.9 -68,-0.8 14,-0.2 3,-0.2 -0.869 24.2-129.4-102.0 110.6 7.1 6.0 -9.5 77 77 A D - 0 0 17 -2,-0.7 -72,-0.1 -70,-0.3 -68,-0.0 -0.146 44.5 -74.0 -55.1 153.3 6.1 7.8 -12.8 78 78 A K S S+ 0 0 113 -74,-0.3 -1,-0.2 1,-0.1 -74,-0.1 -0.242 123.4 20.1 -49.8 124.4 7.8 11.2 -13.5 79 79 A G S S- 0 0 55 -3,-0.2 -2,-0.1 2,-0.1 -1,-0.1 0.909 103.4-112.6 73.6 88.9 6.0 13.6 -11.1 80 80 A Q - 0 0 62 1,-0.2 2,-2.5 -4,-0.1 10,-0.1 -0.058 31.8 -98.3 -51.2 155.5 4.4 11.3 -8.4 81 81 A R + 0 0 140 8,-1.4 6,-0.2 5,-0.0 -1,-0.2 -0.341 66.4 158.6 -76.6 64.3 0.6 11.0 -8.4 82 82 A T + 0 0 71 -2,-2.5 6,-0.1 4,-0.1 2,-0.0 -0.177 9.2 152.7 -78.8 178.9 0.2 13.6 -5.5 83 83 A D - 0 0 124 4,-0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.200 68.6 -22.2-166.6 -94.0 -3.0 15.5 -4.8 84 84 A K S S+ 0 0 193 -2,-0.0 -2,-0.1 0, 0.0 0, 0.0 0.833 142.6 23.7-103.9 -57.9 -4.1 16.8 -1.4 85 85 A Y S S- 0 0 208 -3,-0.0 -3,-0.1 0, 0.0 0, 0.0 0.781 98.2-135.2 -79.3 -25.4 -2.3 14.7 1.2 86 86 A G - 0 0 32 -5,-0.1 -4,-0.1 1,-0.0 -6,-0.0 0.947 33.5-177.9 72.4 48.4 0.4 13.9 -1.4 87 87 A R - 0 0 43 -6,-0.2 2,-2.0 1,-0.1 -53,-0.1 -0.126 46.0 -87.3 -69.3 175.8 0.6 10.1 -0.6 88 88 A V - 0 0 16 -55,-0.8 2,-1.1 -8,-0.1 -53,-0.2 -0.472 53.6-172.6 -85.2 70.0 3.2 7.9 -2.5 89 89 A L + 0 0 18 -2,-2.0 -8,-1.4 -55,-0.2 2,-0.3 -0.498 37.5 101.8 -68.9 100.2 0.8 7.3 -5.4 90 90 A A - 0 0 0 -2,-1.1 2,-0.3 -69,-0.2 -14,-0.2 -0.928 65.1 -99.4-161.7-175.9 2.7 4.7 -7.5 91 91 A Y B -C 75 0B 50 -16,-1.3 -16,-1.4 -2,-0.3 2,-0.4 -0.872 24.5-127.6-120.9 154.1 2.9 0.9 -8.3 92 92 A I - 0 0 6 -2,-0.3 2,-0.4 -18,-0.2 6,-0.2 -0.813 14.0-164.8-100.7 137.1 5.2 -1.8 -7.0 93 93 A Y + 0 0 15 -2,-0.4 2,-0.4 -83,-0.2 3,-0.2 -0.633 36.5 132.0-122.7 74.8 7.1 -4.0 -9.5 94 94 A A - 0 0 2 -2,-0.4 -22,-0.2 -29,-0.3 5,-0.2 -0.974 66.8 -0.7-127.7 140.9 8.4 -7.0 -7.6 95 95 A D S S+ 0 0 68 -24,-0.8 -1,-0.3 -2,-0.4 6,-0.1 0.960 145.0 12.8 47.9 82.5 8.1 -10.8 -8.4 96 96 A G S S- 0 0 44 -3,-0.2 -1,-0.2 4,-0.1 4,-0.1 -0.145 109.1-118.7 114.9 -37.6 6.2 -10.6 -11.8 97 97 A K S > S+ 0 0 116 -3,-0.1 3,-0.7 1,-0.1 -4,-0.2 0.642 93.9 32.4 71.9 126.1 6.6 -6.8 -12.3 98 98 A M T 3 S- 0 0 102 1,-0.2 -5,-0.2 -6,-0.2 -1,-0.1 0.508 112.0-101.5 75.4 3.7 3.5 -4.5 -12.4 99 99 A V T 3 S+ 0 0 30 1,-0.2 2,-1.7 -5,-0.2 3,-0.5 0.549 88.4 131.1 60.0 4.2 1.8 -6.9 -9.9 100 100 A N < + 0 0 72 -3,-0.7 -1,-0.2 1,-0.2 -4,-0.1 -0.256 16.7 133.8 -83.0 54.4 -0.1 -8.4 -13.0 101 101 A E + 0 0 90 -2,-1.7 2,-0.5 -6,-0.1 -1,-0.2 0.877 44.4 90.9 -72.0 -34.7 0.8 -12.0 -12.0 102 102 A A 0 0 77 -3,-0.5 -40,-0.0 1,-0.2 -44,-0.0 -0.462 360.0 360.0 -64.1 113.7 -2.9 -13.2 -12.6 103 103 A L 0 0 225 -2,-0.5 -1,-0.2 0, 0.0 -2,-0.1 0.727 360.0 360.0-120.6 360.0 -2.9 -14.3 -16.3