==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-AUG-05 2AS9 . COMPND 2 MOLECULE: SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.M.POPOWICZ,G.DUBIN,J.STEC-NIEMCZYK,A.CZARNY,A.DUBIN, . 401 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17263.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 137 34.2 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 . 7 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 2 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 2 6 12 5 3 2 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 . 2 0 0 0 0 0 2 2 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 M 0 0 74 0, 0.0 2,-0.4 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 60.8 33.1 43.7 45.8 2 2 A E + 0 0 74 181,-0.1 150,-0.3 136,-0.1 2,-0.3 -0.691 360.0 176.5 -79.4 129.0 33.8 40.0 45.6 3 3 A K + 0 0 138 -2,-0.4 2,-0.4 148,-0.1 134,-0.1 -0.793 21.8 140.7-135.1 90.3 34.1 38.8 42.0 4 4 A N + 0 0 65 132,-0.4 132,-2.4 -2,-0.3 2,-0.5 -0.794 22.9 159.3-131.1 84.0 35.0 35.1 42.0 5 5 A V E -A 135 0A 56 -2,-0.4 2,-0.4 130,-0.2 130,-0.2 -0.948 15.3-175.4-119.6 127.6 33.0 33.6 39.1 6 6 A T E -A 134 0A 96 128,-2.7 128,-2.6 -2,-0.5 2,-0.4 -0.951 29.3-118.4-122.5 141.4 33.8 30.3 37.4 7 7 A Q E -A 133 0A 88 -2,-0.4 2,-0.4 126,-0.2 126,-0.2 -0.644 39.7-115.0 -71.4 129.9 32.2 28.6 34.4 8 8 A V - 0 0 7 124,-3.2 124,-0.3 -2,-0.4 3,-0.2 -0.562 23.6-161.0 -72.7 124.8 30.8 25.3 35.6 9 9 A K S S+ 0 0 102 -2,-0.4 2,-0.4 1,-0.3 -1,-0.2 0.920 77.4 18.6 -71.3 -45.3 32.6 22.4 33.8 10 10 A D > - 0 0 67 1,-0.1 3,-0.7 3,-0.1 -1,-0.3 -0.935 54.9-176.7-138.0 110.2 30.0 19.7 34.4 11 11 A T T 3 S+ 0 0 1 -2,-0.4 8,-0.2 1,-0.2 51,-0.1 0.304 72.5 82.9 -89.5 8.4 26.4 20.4 35.2 12 12 A N T 3 S+ 0 0 81 2,-0.1 2,-0.3 4,-0.1 -1,-0.2 0.478 82.0 71.2 -90.1 -5.0 25.4 16.7 35.6 13 13 A N S X> S- 0 0 90 -3,-0.7 4,-1.2 90,-0.0 3,-0.8 -0.857 93.6 -64.0-112.4 148.0 26.7 16.5 39.2 14 14 A F T 34 S+ 0 0 68 -2,-0.3 -2,-0.1 1,-0.3 90,-0.0 -0.457 115.2 22.4 -65.0 140.9 25.2 18.0 42.4 15 15 A P T >4 S+ 0 0 6 0, 0.0 3,-2.1 0, 0.0 -1,-0.3 -0.999 126.2 52.4 -80.0 -10.4 24.9 21.0 43.2 16 16 A Y G X4 S+ 0 0 52 -3,-0.8 3,-1.2 1,-0.3 -2,-0.3 0.810 103.4 58.8 -61.9 -32.6 24.9 22.0 39.5 17 17 A N G 3< S+ 0 0 9 -4,-1.2 86,-1.0 1,-0.2 -1,-0.3 0.356 95.0 66.2 -79.5 6.9 22.3 19.5 38.5 18 18 A G G < S+ 0 0 0 -3,-2.1 11,-3.2 84,-0.2 2,-0.4 0.377 85.4 90.5-100.0 -0.7 19.8 21.1 41.0 19 19 A V E < -I 28 0B 0 -3,-1.2 35,-2.2 9,-0.2 2,-0.3 -0.807 58.0-164.4-103.6 138.2 19.7 24.3 39.0 20 20 A V E -IJ 27 53B 0 7,-2.6 7,-2.0 -2,-0.4 2,-0.4 -0.830 10.3-134.0-119.5 161.1 17.2 25.1 36.2 21 21 A S E -IJ 26 52B 3 31,-2.8 31,-2.3 -2,-0.3 2,-0.2 -0.944 11.6-169.6-122.2 128.0 17.1 27.7 33.4 22 22 A F - 0 0 2 3,-2.8 3,-0.1 -2,-0.4 29,-0.1 -0.616 51.6 -90.4 -95.3 170.9 14.3 29.9 32.2 23 23 A K S S+ 0 0 170 27,-0.3 28,-0.0 -2,-0.2 103,-0.0 0.880 121.8 2.3 -49.0 -40.3 14.7 31.9 28.9 24 24 A D S S+ 0 0 82 101,-0.1 2,-0.2 17,-0.1 134,-0.2 0.198 129.0 45.3-135.3 15.3 16.1 34.8 30.9 25 25 A A - 0 0 3 -3,-0.1 -3,-2.8 132,-0.1 2,-0.3 -0.846 67.6-115.0-151.0-178.6 16.3 33.7 34.6 26 26 A T E +I 21 0B 0 132,-3.0 12,-0.3 -2,-0.2 2,-0.3 -0.810 23.9 168.7-123.7 157.8 17.2 30.9 37.0 27 27 A G E -I 20 0B 0 -7,-2.0 -7,-2.6 -2,-0.3 2,-0.3 -0.915 18.5-138.0-150.9-176.4 15.4 28.6 39.4 28 28 A F E -IK 19 36B 0 8,-2.1 8,-2.7 -2,-0.3 2,-0.4 -0.996 20.2-103.0-153.2 155.1 16.3 25.5 41.4 29 29 A V E + K 0 35B 1 -11,-3.2 76,-2.7 -2,-0.3 6,-0.2 -0.628 33.5 165.4 -83.7 129.8 15.0 22.1 42.4 30 30 A I E - 0 0 12 4,-2.3 2,-0.3 -2,-0.4 5,-0.2 0.533 63.7 -30.2-115.9 -17.1 13.7 21.7 46.0 31 31 A G E > S- K 0 34B 12 3,-1.5 3,-2.2 75,-0.1 -1,-0.3 -0.977 97.1 -18.8-178.0-172.6 11.7 18.4 45.7 32 32 A K T 3 S- 0 0 54 171,-0.4 171,-1.6 -2,-0.3 173,-0.1 -0.275 127.9 -18.3 -53.5 121.0 9.8 16.0 43.6 33 33 A N T 3 S+ 0 0 2 1,-0.1 51,-2.4 169,-0.1 2,-0.4 0.778 115.9 118.8 52.4 31.5 8.5 17.9 40.5 34 34 A T E < +KL 31 83B 0 -3,-2.2 -4,-2.3 49,-0.2 -3,-1.5 -0.979 37.6 176.8-140.4 129.5 9.1 21.2 42.3 35 35 A I E -KL 29 82B 0 47,-2.9 47,-2.8 -2,-0.4 2,-0.4 -0.850 17.8-140.8-123.0 159.4 11.3 24.3 41.8 36 36 A I E +KL 28 81B 0 -8,-2.7 -8,-2.1 -2,-0.3 2,-0.2 -0.929 32.5 142.6-114.7 142.3 11.8 27.6 43.5 37 37 A T E - L 0 80B 0 43,-2.5 43,-2.7 -2,-0.4 2,-0.2 -0.786 46.4 -82.1-149.1-162.3 12.3 30.9 41.8 38 38 A N > - 0 0 0 -12,-0.3 4,-2.1 41,-0.3 41,-0.2 -0.620 34.7-105.6-108.0 175.2 11.2 34.5 42.5 39 39 A K H > S+ 0 0 42 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.702 117.0 59.7 -71.3 -23.7 8.0 36.5 41.8 40 40 A H H > S+ 0 0 83 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.904 109.3 43.6 -68.3 -39.6 9.6 38.5 39.0 41 41 A V H > S+ 0 0 2 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.900 112.6 52.6 -69.3 -42.1 10.3 35.2 37.2 42 42 A S H < S+ 0 0 10 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.720 107.0 52.8 -70.9 -21.9 6.8 34.0 38.0 43 43 A K H < S+ 0 0 100 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.823 111.7 47.3 -72.5 -34.7 5.2 37.2 36.6 44 44 A D H < S+ 0 0 100 -4,-1.2 2,-0.3 -3,-0.2 -2,-0.2 0.771 111.5 51.6 -78.6 -30.8 7.2 36.6 33.3 45 45 A Y < - 0 0 27 -4,-1.7 2,-0.3 -5,-0.1 3,-0.0 -0.796 66.4-161.1-114.9 153.0 6.3 33.0 32.8 46 46 A K > - 0 0 76 -2,-0.3 3,-2.5 1,-0.1 21,-0.3 -0.792 39.8 -69.3-125.7 166.5 3.0 31.1 32.8 47 47 A V T 3 S+ 0 0 92 1,-0.3 21,-0.2 -2,-0.3 3,-0.1 -0.359 123.9 31.7 -51.9 130.1 1.7 27.5 33.1 48 48 A G T 3 S+ 0 0 44 19,-2.6 -1,-0.3 1,-0.5 20,-0.1 0.117 91.6 119.7 98.2 -20.2 2.8 25.7 30.0 49 49 A D < - 0 0 65 -3,-2.5 18,-2.8 18,-0.1 -1,-0.5 -0.306 60.7-116.9 -67.1 163.9 6.0 27.7 29.6 50 50 A R E - M 0 66B 142 16,-0.2 -27,-0.3 -3,-0.1 2,-0.3 -0.788 22.8-166.0-120.0 150.2 9.2 25.7 29.8 51 51 A I E - M 0 65B 0 14,-2.6 14,-3.0 -2,-0.3 2,-0.5 -0.891 17.3-138.6-120.3 156.6 12.4 25.2 31.8 52 52 A T E -JM 21 64B 32 -31,-2.3 -31,-2.8 -2,-0.3 2,-0.5 -0.968 23.3-123.1-115.9 131.6 15.6 23.4 30.9 53 53 A A E S-J 20 0B 0 10,-2.7 9,-3.4 -2,-0.5 10,-0.4 -0.677 74.4 -35.6 -78.5 120.7 17.3 21.3 33.6 54 54 A H S S- 0 0 4 -35,-2.2 -1,-0.2 -2,-0.5 -34,-0.1 0.765 75.0-161.3 38.4 53.4 20.9 22.3 34.3 55 55 A P - 0 0 6 0, 0.0 6,-0.2 0, 0.0 2,-0.2 -0.334 14.9-162.5 -60.3 143.3 22.0 23.3 30.8 56 56 A N > - 0 0 12 4,-2.6 3,-2.0 1,-0.5 75,-0.3 -0.630 54.0 -92.1-119.7 66.5 25.8 23.4 30.2 57 57 A G G > S- 0 0 13 73,-2.1 3,-0.6 1,-0.3 -1,-0.5 -0.362 93.3 -22.9 58.5-132.7 25.6 25.6 27.0 58 58 A D G 3 S+ 0 0 163 1,-0.2 -1,-0.3 71,-0.2 3,-0.1 0.398 120.4 90.4 -86.8 0.5 25.4 23.4 23.9 59 59 A K G < S- 0 0 162 -3,-2.0 2,-0.2 1,-0.3 -1,-0.2 0.676 102.4 -99.3 -68.2 -16.7 27.1 20.5 25.8 60 60 A G < - 0 0 32 -3,-0.6 -4,-2.6 -4,-0.1 -1,-0.3 -0.726 33.9-125.4 127.0-175.1 23.6 19.4 26.7 61 61 A N - 0 0 50 -6,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.921 33.2 -96.2-158.9 173.2 21.0 19.5 29.6 62 62 A G S S- 0 0 0 -9,-3.4 30,-0.4 1,-0.3 -8,-0.1 0.175 84.2 -79.9 -88.2 18.1 18.8 17.3 31.8 63 63 A G - 0 0 0 -10,-0.4 -10,-2.7 28,-0.3 2,-0.4 -0.323 44.0 -80.8 110.9 168.1 15.8 17.9 29.5 64 64 A I E -MN 52 90B 34 26,-2.3 25,-2.7 -12,-0.2 26,-1.7 -0.947 46.8-171.2-113.0 129.5 13.1 20.4 28.7 65 65 A Y E -M 51 0B 0 -14,-3.0 -14,-2.6 -2,-0.4 2,-0.3 -0.924 19.8-123.7-129.2 146.4 10.1 20.5 31.0 66 66 A K E -M 50 0B 22 -2,-0.3 19,-2.5 21,-0.3 2,-0.6 -0.646 26.5-120.0 -85.6 139.7 6.7 22.2 31.2 67 67 A I E -O 84 0B 2 -18,-2.8 -19,-2.6 -2,-0.3 17,-0.3 -0.726 27.5-175.0 -76.6 120.7 5.5 24.3 34.1 68 68 A K E - 0 0 59 15,-2.8 2,-0.3 -2,-0.6 16,-0.2 0.844 63.0 -5.6 -88.0 -40.4 2.4 22.7 35.5 69 69 A S E -O 83 0B 40 14,-1.5 14,-1.9 -23,-0.1 2,-0.4 -0.986 56.1-144.0-154.9 157.9 1.5 25.2 38.2 70 70 A I E -O 82 0B 48 -2,-0.3 2,-0.5 12,-0.2 12,-0.2 -0.997 12.3-175.6-130.4 129.0 2.7 28.4 39.8 71 71 A S E -O 81 0B 29 10,-3.2 10,-2.7 -2,-0.4 2,-0.2 -0.908 10.6-158.1-129.2 101.9 2.3 29.3 43.5 72 72 A D E -O 80 0B 71 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.536 32.7-102.8 -75.1 142.5 3.5 32.7 44.7 73 73 A Y - 0 0 32 6,-2.3 6,-0.1 -2,-0.2 -1,-0.1 -0.469 25.4-139.2 -61.0 129.9 4.2 33.1 48.4 74 74 A P S S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.663 80.5 80.4 -70.8 -15.4 1.3 35.0 49.9 75 75 A G S S- 0 0 28 4,-0.1 4,-0.1 1,-0.1 0, 0.0 -0.093 102.2 -95.9 -73.7-176.5 3.6 37.2 52.0 76 76 A D S S+ 0 0 98 2,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.718 86.0 116.3 -74.0 -21.9 5.6 40.2 50.7 77 77 A E S S- 0 0 49 1,-0.1 2,-1.9 -39,-0.0 -4,-0.2 -0.081 75.2-116.3 -59.5 146.8 8.7 38.1 50.0 78 78 A D S S+ 0 0 19 94,-0.1 2,-0.3 -40,-0.1 110,-0.2 -0.467 73.0 115.3 -83.5 67.0 10.1 37.7 46.5 79 79 A I + 0 0 0 -2,-1.9 -6,-2.3 -41,-0.2 2,-0.3 -1.000 36.2 179.1-144.3 138.7 9.7 33.9 46.2 80 80 A S E -LO 37 72B 0 -43,-2.7 -43,-2.5 -2,-0.3 2,-0.4 -0.976 15.9-147.0-136.1 146.6 7.5 31.6 44.1 81 81 A V E -LO 36 71B 0 -10,-2.7 -10,-3.2 -2,-0.3 2,-0.4 -0.935 15.6-168.1-110.8 139.3 7.2 27.8 43.9 82 82 A M E -LO 35 70B 0 -47,-2.8 -47,-2.9 -2,-0.4 2,-0.4 -0.994 12.8-142.7-127.4 137.5 6.5 26.1 40.6 83 83 A N E -LO 34 69B 12 -14,-1.9 -15,-2.8 -2,-0.4 -14,-1.5 -0.782 19.4-145.2 -95.9 146.8 5.4 22.5 40.0 84 84 A I E - 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