==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-DEC-08 2W7U . COMPND 2 MOLECULE: SERINE PROTEASE SPLA; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.STEC-NIEMCZYKA,K.PUSTELNY,M.KISIELEWSKA,M.BISTA,K.T.BOULWA . 798 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31653.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 538 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 277 34.7 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 . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.5 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 . 77 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 5 1 0 0 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 8 11 12 18 7 4 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 1 3 0 4 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 E 0 0 58 0, 0.0 147,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 132.7 1.1 -28.7 15.7 2 2 A K + 0 0 103 145,-0.1 2,-0.5 146,-0.1 131,-0.1 -0.660 360.0 136.7-122.3 75.8 -0.4 -28.8 19.1 3 3 A N E +A 132 0A 40 129,-0.5 129,-1.5 -2,-0.3 2,-0.6 -0.760 23.9 163.9-118.7 84.5 -0.8 -25.1 20.2 4 4 A V E +A 131 0A 47 -2,-0.5 2,-0.4 127,-0.2 127,-0.2 -0.897 8.5 175.9-113.4 115.9 -4.3 -24.9 21.7 5 5 A K E -A 130 0A 68 125,-2.6 125,-3.3 -2,-0.6 2,-0.4 -0.917 30.3-117.1-117.5 143.8 -5.3 -21.9 23.9 6 6 A E E -A 129 0A 61 -2,-0.4 2,-0.9 123,-0.2 123,-0.3 -0.634 15.0-143.4 -74.4 128.7 -8.7 -21.1 25.5 7 7 A I E -A 128 0A 20 121,-2.6 121,-0.6 -2,-0.4 50,-0.4 -0.845 21.3-177.4 -86.4 101.4 -10.4 -17.9 24.4 8 8 A T S S+ 0 0 48 -2,-0.9 50,-1.5 1,-0.2 2,-0.4 0.717 70.3 37.3 -80.7 -21.7 -11.8 -16.9 27.7 9 9 A D + 0 0 26 49,-0.1 3,-0.3 48,-0.1 -1,-0.2 -0.962 59.5 176.8-135.2 116.9 -13.6 -13.8 26.4 10 10 A A + 0 0 0 -2,-0.4 8,-0.2 44,-0.3 -1,-0.0 -0.027 50.6 105.6-112.9 28.0 -15.2 -14.0 22.9 11 11 A T S S+ 0 0 70 2,-0.1 2,-0.2 4,-0.1 -1,-0.2 0.569 71.4 70.2 -85.5 -10.0 -16.8 -10.5 22.8 12 12 A K S >> S- 0 0 26 -3,-0.3 4,-1.3 1,-0.1 3,-0.7 -0.637 90.6 -49.8-106.8 163.1 -14.2 -9.2 20.4 13 13 A E T 34 S+ 0 0 120 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.476 114.3 9.9 -70.2 145.1 -13.4 -9.8 16.7 14 14 A P T >4 S+ 0 0 7 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.968 123.1 61.1 -91.3 9.8 -13.0 -12.3 15.2 15 15 A Y G X4 S+ 0 0 36 -3,-0.7 3,-1.1 1,-0.3 -2,-0.2 0.703 93.2 66.0 -73.4 -21.0 -14.2 -14.5 18.1 16 16 A N G 3< S+ 0 0 20 -4,-1.3 83,-0.5 1,-0.2 -1,-0.3 0.386 92.6 63.1 -82.4 4.1 -17.7 -13.0 18.1 17 17 A S G < S+ 0 0 1 -3,-1.5 11,-3.4 81,-0.2 2,-0.4 0.431 85.4 93.2 -99.5 -4.8 -18.4 -14.4 14.7 18 18 A V E < -I 27 0B 0 -3,-1.1 36,-2.1 9,-0.2 2,-0.3 -0.762 59.4-166.7 -92.7 132.4 -18.0 -18.0 16.0 19 19 A V E -IJ 26 53B 0 7,-2.4 7,-1.8 -2,-0.4 2,-0.6 -0.856 16.0-125.3-119.8 155.7 -21.1 -19.8 17.1 20 20 A A E -IJ 25 52B 8 32,-3.3 32,-2.4 -2,-0.3 5,-0.2 -0.878 22.7-178.3-102.5 121.7 -21.8 -23.0 19.1 21 21 A F - 0 0 7 3,-2.8 30,-0.1 -2,-0.6 20,-0.1 -0.583 41.2-108.5 -93.7 172.6 -23.9 -25.8 17.8 22 22 A V S S+ 0 0 84 -2,-0.2 100,-0.1 18,-0.2 99,-0.1 0.936 118.9 30.3 -61.3 -48.6 -24.7 -29.0 19.9 23 23 A G S S- 0 0 47 17,-0.2 131,-0.3 98,-0.1 2,-0.2 0.538 131.9 -46.3 -94.8 -9.1 -22.4 -31.1 17.7 24 24 A G S S- 0 0 4 129,-0.1 -3,-2.8 16,-0.1 2,-0.3 -0.833 71.0 -43.6 176.4-138.3 -19.9 -28.5 16.6 25 25 A T E -I 20 0B 0 129,-3.0 12,-0.5 -2,-0.2 2,-0.3 -0.848 29.0-175.8-134.5 151.6 -19.2 -25.1 15.3 26 26 A G E -I 19 0B 0 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.4 -0.939 19.0-129.0-139.4 169.8 -20.2 -22.4 12.8 27 27 A V E -IK 18 35B 0 8,-2.3 8,-3.1 -2,-0.3 2,-0.5 -0.962 19.5-126.5-117.1 139.3 -19.2 -19.0 11.5 28 28 A V E + K 0 34B 0 -11,-3.4 73,-2.0 -2,-0.4 6,-0.2 -0.746 34.7 167.5 -77.6 123.4 -21.3 -15.9 11.1 29 29 A V E - 0 0 12 4,-2.3 2,-0.2 -2,-0.5 -1,-0.2 0.764 58.0 -19.2-110.7 -39.7 -20.9 -14.8 7.5 30 30 A G E > S- K 0 33B 5 3,-1.1 3,-1.9 70,-0.1 -1,-0.3 -0.786 101.6 -24.3-150.0-163.4 -23.6 -12.2 7.0 31 31 A K T 3 S- 0 0 72 167,-0.4 167,-1.1 1,-0.3 3,-0.1 -0.355 126.8 -21.5 -58.6 115.8 -27.0 -11.0 8.3 32 32 A N T 3 S+ 0 0 2 -2,-0.2 52,-1.7 1,-0.2 2,-0.5 0.671 112.1 126.3 61.9 20.5 -28.7 -13.8 10.2 33 33 A T E < -KL 30 83B 0 -3,-1.9 -4,-2.3 50,-0.2 -3,-1.1 -0.939 37.1-176.7-126.1 122.3 -26.5 -16.3 8.2 34 34 A I E -KL 28 82B 0 48,-3.0 48,-3.3 -2,-0.5 2,-0.5 -0.932 13.5-148.8-119.6 138.9 -24.3 -19.0 9.6 35 35 A V E +KL 27 81B 0 -8,-3.1 -8,-2.3 -2,-0.4 2,-0.2 -0.923 35.6 133.7-108.8 129.2 -21.9 -21.4 7.7 36 36 A T E - L 0 80B 0 44,-2.8 44,-3.0 -2,-0.5 119,-0.2 -0.856 53.6 -60.5-152.5-175.5 -21.3 -24.9 9.0 37 37 A N > - 0 0 0 -12,-0.5 4,-1.4 -2,-0.2 42,-0.2 -0.309 45.1-117.1 -73.1 164.2 -21.0 -28.6 8.1 38 38 A K H > S+ 0 0 34 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.917 112.0 47.0 -71.2 -46.2 -24.0 -30.5 6.7 39 39 A H H > S+ 0 0 92 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.738 109.0 57.2 -72.5 -23.3 -24.5 -33.1 9.5 40 40 A I H > S+ 0 0 2 2,-0.2 4,-0.9 1,-0.1 -1,-0.2 0.894 113.5 39.1 -67.3 -42.8 -24.2 -30.3 12.0 41 41 A A H X S+ 0 0 1 -4,-1.4 4,-0.9 2,-0.2 -2,-0.2 0.856 116.9 50.0 -75.1 -37.1 -27.1 -28.5 10.4 42 42 A K H X S+ 0 0 105 -4,-2.5 4,-0.8 2,-0.2 3,-0.2 0.900 111.8 44.2 -73.0 -43.8 -29.2 -31.6 9.6 43 43 A S H < S+ 0 0 62 -4,-1.6 4,-0.4 1,-0.2 -1,-0.2 0.749 112.1 54.1 -77.3 -25.2 -29.1 -33.2 13.1 44 44 A N H X>S+ 0 0 8 -4,-0.9 5,-1.5 -5,-0.2 4,-0.9 0.749 102.2 60.4 -71.8 -26.4 -29.8 -29.9 14.8 45 45 A D H <5S+ 0 0 61 -4,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.767 101.9 50.1 -75.5 -27.1 -32.9 -29.5 12.6 46 46 A I T <5S+ 0 0 139 -4,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.540 117.1 40.5 -93.4 -8.6 -34.6 -32.7 13.9 47 47 A F T 45S- 0 0 159 -4,-0.4 -2,-0.2 -3,-0.3 -1,-0.2 0.498 99.5-142.9-101.0 -13.8 -34.0 -31.6 17.5 48 48 A K T <5 + 0 0 149 -4,-0.9 -3,-0.2 1,-0.2 2,-0.2 0.900 39.9 168.6 52.3 48.4 -34.9 -28.0 16.5 49 49 A N < - 0 0 74 -5,-1.5 18,-0.3 1,-0.1 -1,-0.2 -0.478 32.5-106.2 -97.1 162.4 -32.3 -26.7 19.0 50 50 A R - 0 0 103 -2,-0.2 2,-0.4 16,-0.1 16,-0.2 -0.352 22.4-130.8 -83.8 161.2 -30.9 -23.2 19.5 51 51 A V E - M 0 65B 2 14,-2.2 14,-2.5 -30,-0.1 2,-0.6 -0.907 15.7-135.8-110.8 144.9 -27.4 -21.9 18.5 52 52 A S E > -JM 20 64B 19 -32,-2.4 -32,-3.3 -2,-0.4 3,-0.6 -0.878 13.4-135.1-106.4 120.3 -25.2 -20.0 20.9 53 53 A A E 3 S-J 19 0B 0 10,-2.3 9,-1.9 -2,-0.6 10,-0.3 -0.615 77.1 -31.4 -77.8 117.7 -23.4 -16.8 19.7 54 54 A H T 3 S- 0 0 5 -36,-2.1 2,-0.3 -2,-0.5 -44,-0.3 0.857 78.9-167.7 34.1 60.4 -19.8 -16.8 20.8 55 55 A H < + 0 0 64 -3,-0.6 2,-0.3 6,-0.1 -1,-0.2 -0.562 15.1 163.8 -66.6 131.7 -20.3 -18.7 24.0 56 56 A S - 0 0 10 -2,-0.3 4,-0.4 71,-0.1 -48,-0.1 -0.905 49.0-102.0-144.5 177.8 -17.2 -18.5 26.3 57 57 A S S S+ 0 0 55 -50,-0.4 -48,-0.1 -2,-0.3 -49,-0.1 0.686 114.9 5.7 -78.4 -19.9 -16.3 -19.2 29.9 58 58 A K S S+ 0 0 69 -50,-1.5 -1,-0.2 2,-0.1 -49,-0.1 0.214 103.7 99.8-144.6 11.2 -16.2 -15.6 31.1 59 59 A G S S- 0 0 16 -51,-0.2 -2,-0.1 -5,-0.1 -50,-0.1 0.882 81.1-116.8 -80.3 -43.0 -17.4 -13.6 28.1 60 60 A K - 0 0 56 -4,-0.4 -3,-0.1 -50,-0.0 -2,-0.1 0.636 44.3-101.8 87.5 103.8 -21.1 -12.7 28.5 61 61 A G - 0 0 51 1,-0.1 -7,-0.1 -5,-0.1 -6,-0.1 0.009 8.6-135.9 -72.8 160.1 -23.0 -14.4 25.8 62 62 A G - 0 0 0 -9,-1.9 -8,-0.1 1,-0.3 2,-0.1 0.414 64.1 -95.5 -89.8 0.0 -24.3 -13.0 22.5 63 63 A G - 0 0 5 -10,-0.3 -10,-2.3 34,-0.0 2,-0.5 -0.347 31.9 -85.1 113.5 169.5 -27.6 -14.9 23.0 64 64 A N E -M 52 0B 60 -12,-0.2 25,-0.6 -2,-0.1 2,-0.4 -0.978 43.7-163.2-122.0 125.9 -29.3 -18.1 21.9 65 65 A Y E -M 51 0B 0 -14,-2.5 -14,-2.2 -2,-0.5 2,-0.2 -0.871 15.9-127.3-124.6 134.7 -31.1 -18.1 18.6 66 66 A D - 0 0 51 -2,-0.4 19,-2.8 21,-0.3 2,-0.4 -0.483 31.9-114.3 -75.9 145.4 -33.7 -20.3 16.9 67 67 A V E -N 84 0B 29 -18,-0.3 17,-0.3 17,-0.2 3,-0.1 -0.665 23.5-170.4 -83.0 130.3 -33.0 -21.7 13.5 68 68 A K E - 0 0 101 15,-2.7 2,-0.3 -2,-0.4 16,-0.2 0.960 62.4 -33.3 -79.6 -65.7 -35.3 -20.5 10.7 69 69 A D E - 0 0 68 14,-0.5 14,-2.2 2,-0.0 2,-0.4 -0.941 52.7-121.5-150.9 173.8 -34.3 -22.8 7.8 70 70 A I E -N 82 0B 40 -2,-0.3 2,-0.5 12,-0.2 12,-0.2 -0.978 13.0-166.9-125.9 131.4 -31.3 -24.8 6.3 71 71 A V E -N 81 0B 43 10,-2.4 10,-2.9 -2,-0.4 2,-0.3 -0.972 13.5-158.4-116.3 119.1 -29.8 -24.6 2.8 72 72 A E E -N 80 0B 77 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.684 24.6-111.3 -93.5 146.3 -27.4 -27.3 1.8 73 73 A Y - 0 0 48 6,-2.3 6,-0.2 -2,-0.3 -35,-0.0 -0.678 24.1-142.0 -72.8 123.0 -24.8 -27.1 -0.9 74 74 A P S S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.716 75.8 77.8 -62.4 -25.0 -26.0 -29.4 -3.7 75 75 A G S S- 0 0 30 1,-0.1 4,-0.2 4,-0.1 -2,-0.0 0.117 101.8 -88.9 -77.0-167.2 -22.4 -30.6 -4.5 76 76 A K S S+ 0 0 129 2,-0.1 2,-0.1 0, 0.0 -1,-0.1 0.601 88.4 112.0 -80.8 -12.0 -20.2 -33.1 -2.7 77 77 A E S S- 0 0 45 1,-0.1 2,-2.4 2,-0.0 -4,-0.2 -0.379 77.1-118.7 -77.9 139.9 -18.7 -30.5 -0.4 78 78 A D + 0 0 35 -2,-0.1 2,-0.4 -41,-0.1 105,-0.1 -0.424 69.1 128.3 -77.5 73.0 -19.4 -30.6 3.4 79 79 A L + 0 0 0 -2,-2.4 -6,-2.3 -6,-0.2 2,-0.4 -0.980 26.0 164.1-139.9 119.2 -21.1 -27.2 3.4 80 80 A A E -LN 36 72B 0 -44,-3.0 -44,-2.8 -2,-0.4 2,-0.3 -0.998 22.6-145.1-131.8 141.7 -24.5 -26.0 4.7 81 81 A I E -LN 35 71B 0 -10,-2.9 -10,-2.4 -2,-0.4 2,-0.4 -0.821 14.6-155.6-104.6 149.0 -25.7 -22.5 5.5 82 82 A V E -LN 34 70B 1 -48,-3.3 -48,-3.0 -2,-0.3 2,-0.4 -0.979 4.2-153.8-132.0 126.7 -28.1 -21.8 8.4 83 83 A H E -L 33 0B 15 -14,-2.2 -15,-2.7 -2,-0.4 -14,-0.5 -0.813 14.9-160.5 -98.1 141.5 -30.6 -18.9 8.9 84 84 A V E - 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