==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 31-OCT-11 3UFA . COMPND 2 MOLECULE: SERINE PROTEASE SPLA; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR M.ZDZALIK,E.PIETRUSEWICZ,K.PUSTELNY,J.STEC-NIEMCZYK,G.M.POPO . 398 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 35.4 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 . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.8 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 . 25 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 3 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 4 4 6 11 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 . 0 0 0 0 0 2 0 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 E 0 0 55 0, 0.0 147,-0.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 145.3 -5.6 48.9 21.5 2 2 A K + 0 0 143 145,-0.1 2,-0.3 146,-0.1 131,-0.1 -0.826 360.0 133.9-127.6 89.4 -6.3 51.6 24.0 3 3 A N + 0 0 78 -2,-0.5 129,-2.2 129,-0.4 2,-0.3 -0.875 24.1 158.7-136.0 99.6 -10.0 52.3 23.6 4 4 A V E -A 131 0A 67 -2,-0.3 2,-0.3 127,-0.2 127,-0.2 -0.861 15.0-177.4-129.6 157.3 -12.0 52.5 26.8 5 5 A K E -A 130 0A 94 125,-1.6 125,-2.5 -2,-0.3 2,-0.3 -0.977 29.6-113.9-154.0 136.7 -15.3 54.0 27.9 6 6 A E E -A 129 0A 61 -2,-0.3 2,-1.0 123,-0.2 123,-0.3 -0.588 17.8-143.4 -70.8 135.4 -17.1 54.3 31.1 7 7 A I E -A 128 0A 14 121,-3.1 121,-0.6 -2,-0.3 50,-0.4 -0.873 22.7-178.7 -94.1 95.0 -20.4 52.3 31.3 8 8 A T S S+ 0 0 55 -2,-1.0 50,-2.8 1,-0.3 2,-0.5 0.849 72.2 35.1 -69.3 -34.3 -22.3 54.9 33.4 9 9 A D + 0 0 75 48,-0.1 3,-0.4 -3,-0.1 -1,-0.3 -0.945 63.0 177.7-125.1 112.8 -25.4 52.9 33.6 10 10 A A + 0 0 0 48,-0.5 8,-0.2 -2,-0.5 49,-0.1 -0.071 50.2 107.9-106.2 28.7 -25.0 49.1 33.8 11 11 A T + 0 0 40 4,-0.1 -1,-0.2 2,-0.1 2,-0.2 0.767 67.7 69.9 -78.2 -23.3 -28.6 48.1 34.1 12 12 A K S >> S- 0 0 156 -3,-0.4 4,-1.5 1,-0.1 3,-0.9 -0.561 92.3 -52.8 -91.6 160.3 -28.8 46.6 30.5 13 13 A E T 34 S+ 0 0 144 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.400 116.1 12.4 -65.2 146.7 -27.3 43.4 29.0 14 14 A P T >4 S+ 0 0 5 0, 0.0 3,-2.1 0, 0.0 -1,-0.3 -0.977 124.1 58.9 -88.5 2.4 -24.6 42.4 29.0 15 15 A Y G X4 S+ 0 0 48 -3,-0.9 3,-1.8 1,-0.3 -2,-0.2 0.825 96.5 64.0 -62.4 -34.6 -23.4 45.0 31.6 16 16 A N G 3< S+ 0 0 19 -4,-1.5 83,-0.4 1,-0.2 -1,-0.3 0.552 95.3 62.0 -68.3 -3.9 -25.8 43.8 34.2 17 17 A S G < S+ 0 0 0 -3,-2.1 11,-2.2 81,-0.3 2,-0.3 0.500 85.0 94.3 -92.0 -3.6 -24.0 40.5 34.2 18 18 A V E < -I 27 0B 0 -3,-1.8 36,-1.6 -4,-0.3 2,-0.3 -0.725 58.3-164.3 -92.8 143.6 -20.7 42.0 35.4 19 19 A V E -IJ 26 53B 0 7,-2.3 7,-1.7 -2,-0.3 2,-0.4 -0.913 12.3-136.9-125.4 146.8 -19.9 42.1 39.1 20 20 A A E -IJ 25 52B 5 32,-2.6 32,-2.8 -2,-0.3 2,-0.3 -0.874 14.0-170.8-101.3 132.3 -17.4 44.0 41.2 21 21 A F E > -I 24 0B 3 3,-2.6 3,-0.7 -2,-0.4 30,-0.1 -0.725 48.0 -94.7 -98.4 165.7 -15.4 42.4 44.0 22 22 A V T 3 S+ 0 0 58 28,-0.3 100,-0.2 -2,-0.3 104,-0.1 0.870 122.3 13.3 -51.4 -32.9 -13.3 44.7 46.3 23 23 A G T 3 S+ 0 0 52 17,-0.1 129,-0.3 98,-0.1 2,-0.3 0.205 129.3 15.0-128.9 20.4 -10.3 44.1 44.0 24 24 A G E < -I 21 0B 2 -3,-0.7 -3,-2.6 129,-0.1 2,-0.3 -0.888 67.9 -98.5-168.8-166.5 -11.4 42.5 40.8 25 25 A T E +I 20 0B 0 129,-2.9 12,-0.5 -2,-0.3 2,-0.3 -0.852 24.6 178.1-129.8 157.1 -14.3 41.6 38.4 26 26 A G E -I 19 0B 0 -7,-1.7 -7,-2.3 -2,-0.3 2,-0.3 -0.934 18.9-129.8-148.8-177.8 -16.5 38.6 37.6 27 27 A V E -IK 18 35B 0 8,-2.3 8,-3.4 -2,-0.3 2,-0.5 -0.996 18.0-123.4-140.6 143.9 -19.4 37.6 35.3 28 28 A V E + K 0 34B 0 -11,-2.2 73,-2.8 -2,-0.3 6,-0.2 -0.724 30.3 166.4 -90.4 126.4 -22.7 36.0 36.0 29 29 A V E - 0 0 12 4,-2.0 2,-0.3 -2,-0.5 71,-0.2 0.445 63.0 -23.3-114.2 -11.5 -23.5 32.8 34.0 30 30 A G E > S- K 0 33B 4 3,-1.1 3,-2.4 69,-0.2 -1,-0.2 -0.984 100.0 -12.7-179.7-171.3 -26.5 31.4 35.9 31 31 A K T 3 S- 0 0 74 167,-0.4 167,-0.8 -2,-0.3 3,-0.1 -0.211 125.1 -24.6 -54.1 118.4 -28.5 31.1 39.1 32 32 A N T 3 S+ 0 0 2 1,-0.1 52,-2.0 165,-0.1 2,-0.5 0.681 112.0 126.6 55.5 24.4 -26.5 32.6 42.0 33 33 A T E < +KL 30 83B 0 -3,-2.4 -4,-2.0 50,-0.2 -3,-1.1 -0.937 35.6 178.9-135.0 123.8 -23.3 31.9 40.1 34 34 A I E -KL 28 82B 0 48,-2.6 48,-2.9 -2,-0.5 2,-0.5 -0.859 18.2-145.3-120.4 144.2 -20.4 34.0 39.0 35 35 A V E +KL 27 81B 0 -8,-3.4 -8,-2.3 -2,-0.3 2,-0.2 -0.935 37.4 141.4-106.7 134.5 -17.2 33.1 37.1 36 36 A T E - L 0 80B 0 44,-2.5 44,-2.3 -2,-0.5 2,-0.2 -0.823 53.8 -63.8-149.3-171.6 -14.0 34.9 38.2 37 37 A N > - 0 0 0 -12,-0.5 4,-2.0 42,-0.2 3,-0.3 -0.580 38.5-125.6 -72.6 152.2 -10.3 34.2 38.6 38 38 A K H > S+ 0 0 29 -2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.897 112.4 54.2 -60.7 -39.3 -9.2 31.8 41.3 39 39 A H H > S+ 0 0 76 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.796 107.7 48.8 -67.2 -33.6 -6.9 34.5 42.7 40 40 A I H > S+ 0 0 12 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.885 111.8 48.6 -69.9 -40.9 -9.8 37.1 43.0 41 41 A A H X S+ 0 0 1 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.928 113.3 47.8 -66.2 -46.8 -12.0 34.6 44.7 42 42 A K H X S+ 0 0 106 -4,-2.4 4,-0.6 -5,-0.2 3,-0.3 0.912 111.1 48.8 -59.5 -44.2 -9.3 33.7 47.1 43 43 A S H >X S+ 0 0 61 -4,-2.0 3,-1.6 1,-0.2 4,-1.3 0.933 109.4 54.3 -64.9 -43.1 -8.3 37.3 48.0 44 44 A N H 3X>S+ 0 0 11 -4,-2.2 4,-2.1 1,-0.3 5,-0.7 0.806 100.1 60.4 -61.7 -27.2 -11.9 38.1 48.6 45 45 A D H 3<5S+ 0 0 83 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.642 98.3 58.5 -72.3 -18.0 -12.1 35.3 51.0 46 46 A I H <<5S+ 0 0 121 -3,-1.6 -2,-0.2 -4,-0.6 -1,-0.2 0.918 121.2 26.0 -68.5 -49.6 -9.4 37.0 53.2 47 47 A F H <5S- 0 0 149 -4,-1.3 -2,-0.2 2,-0.0 -3,-0.1 0.644 96.1-143.0 -92.3 -17.2 -11.5 40.1 53.6 48 48 A K T <5 + 0 0 155 -4,-2.1 -3,-0.2 -5,-0.2 19,-0.1 0.812 35.2 170.8 58.4 35.8 -14.9 38.4 53.1 49 49 A N < - 0 0 68 -5,-0.7 18,-0.3 1,-0.1 -1,-0.2 -0.344 33.0-112.6 -68.1 153.8 -16.4 41.4 51.2 50 50 A R - 0 0 97 16,-0.1 2,-0.4 -29,-0.0 -28,-0.3 -0.385 30.5-109.2 -72.3 170.7 -19.8 41.1 49.4 51 51 A V E - M 0 65B 0 14,-2.9 14,-2.6 -2,-0.1 2,-0.6 -0.863 23.1-139.4-104.9 134.4 -20.1 41.2 45.6 52 52 A S E > -JM 20 64B 18 -32,-2.8 -32,-2.6 -2,-0.4 3,-0.8 -0.884 17.9-130.4 -99.1 116.8 -21.7 44.3 44.1 53 53 A A E 3 S-J 19 0B 1 10,-2.7 9,-0.8 -2,-0.6 -34,-0.2 -0.528 77.6 -32.4 -68.8 111.9 -24.0 43.4 41.2 54 54 A H T 3 S- 0 0 6 -36,-1.6 -44,-0.3 -2,-0.5 -1,-0.3 0.823 79.5-160.3 46.7 47.0 -23.0 45.6 38.2 55 55 A H < + 0 0 70 -3,-0.8 2,-0.3 8,-0.1 -1,-0.1 -0.251 21.2 160.7 -54.4 135.9 -21.9 48.6 40.2 56 56 A S - 0 0 14 3,-0.2 -48,-0.1 71,-0.1 71,-0.1 -0.963 50.7-106.4-152.4 169.3 -21.8 51.8 38.1 57 57 A S S S+ 0 0 60 -50,-0.4 2,-0.2 -2,-0.3 -48,-0.1 0.828 101.1 21.5 -69.1 -38.4 -21.8 55.5 38.6 58 58 A K S S+ 0 0 132 -50,-2.8 -48,-0.5 -51,-0.1 -2,-0.1 -0.604 93.3 57.7-118.9-179.2 -25.4 56.1 37.5 59 59 A G S S- 0 0 42 -2,-0.2 -3,-0.2 -50,-0.2 -49,-0.0 0.231 93.7 -43.1 77.8 158.4 -28.6 53.9 37.3 60 60 A K - 0 0 100 1,-0.1 2,-0.2 2,-0.1 -50,-0.1 -0.271 65.1-111.1 -63.1 135.4 -30.4 51.8 39.9 61 61 A G - 0 0 58 1,-0.1 -1,-0.1 -6,-0.1 -7,-0.1 -0.492 18.1-150.7 -63.2 140.0 -28.1 49.8 42.2 62 62 A G - 0 0 3 -9,-0.8 35,-0.1 1,-0.3 -1,-0.1 0.392 46.3-102.5 -94.0 0.6 -28.3 46.0 41.8 63 63 A G - 0 0 15 -10,-0.2 -10,-2.7 -11,-0.1 2,-0.4 -0.076 21.3 -99.7 98.5 156.2 -27.5 45.1 45.3 64 64 A N E -M 52 0B 80 -12,-0.2 25,-0.5 -3,-0.1 2,-0.4 -0.966 40.0-159.4-116.0 138.4 -24.5 43.8 47.3 65 65 A Y E -M 51 0B 0 -14,-2.6 -14,-2.9 -2,-0.4 2,-0.2 -0.935 16.4-121.0-130.4 139.4 -24.5 40.0 48.0 66 66 A D - 0 0 62 -2,-0.4 19,-2.5 19,-0.3 2,-0.3 -0.531 34.8-113.3 -77.9 139.3 -22.8 37.8 50.5 67 67 A V E -N 84 0B 39 -18,-0.3 17,-0.3 17,-0.2 3,-0.1 -0.627 29.6-173.4 -74.2 131.5 -20.5 35.1 49.1 68 68 A K E - 0 0 77 15,-3.1 2,-0.3 1,-0.4 16,-0.2 0.909 59.1 -28.6 -89.6 -55.1 -21.9 31.5 49.8 69 69 A D E -N 83 0B 62 14,-1.0 14,-2.8 2,-0.0 2,-0.4 -0.965 52.0-132.5-158.5 168.0 -19.2 29.2 48.6 70 70 A I E -N 82 0B 49 -2,-0.3 2,-0.5 12,-0.2 12,-0.2 -0.974 7.2-162.5-128.8 137.8 -16.3 29.0 46.1 71 71 A V E -N 81 0B 41 10,-2.6 10,-2.9 -2,-0.4 2,-0.2 -0.964 15.8-151.6-116.3 114.6 -15.4 26.2 43.7 72 72 A E E -N 80 0B 80 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.572 24.7-111.5 -80.2 140.3 -11.9 26.4 42.4 73 73 A Y - 0 0 52 6,-2.7 6,-0.2 -2,-0.2 -1,-0.1 -0.592 28.8-135.0 -63.6 129.6 -11.1 24.9 39.0 74 74 A P S S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.928 79.5 68.9 -57.2 -47.3 -8.9 21.9 39.9 75 75 A G S S- 0 0 31 1,-0.1 4,-0.2 -3,-0.0 -2,-0.1 0.248 104.3 -84.3 -58.2-176.5 -6.2 22.6 37.2 76 76 A K S S+ 0 0 102 2,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.719 87.9 115.2 -67.9 -20.6 -3.7 25.4 36.7 77 77 A E S S- 0 0 45 1,-0.1 2,-2.1 -39,-0.0 -4,-0.2 -0.296 76.3-121.4 -62.4 135.8 -6.2 27.8 35.1 78 78 A D S S+ 0 0 28 -41,-0.1 2,-0.4 -40,-0.1 105,-0.2 -0.532 71.4 126.8 -76.2 75.0 -6.9 30.9 37.1 79 79 A L + 0 0 0 -2,-2.1 -6,-2.7 -42,-0.3 2,-0.3 -0.998 27.8 160.0-143.3 134.2 -10.6 30.1 37.2 80 80 A A E -LN 36 72B 0 -44,-2.3 -44,-2.5 -2,-0.4 2,-0.4 -0.992 32.4-127.2-151.9 153.9 -13.2 29.7 40.0 81 81 A I E -LN 35 71B 0 -10,-2.9 -10,-2.6 -2,-0.3 2,-0.6 -0.848 20.6-161.3-100.4 133.4 -17.0 29.7 40.5 82 82 A V E -LN 34 70B 1 -48,-2.9 -48,-2.6 -2,-0.4 2,-0.4 -0.980 5.0-158.2-113.5 117.4 -18.3 32.1 43.2 83 83 A H E -LN 33 69B 13 -14,-2.8 -15,-3.1 -2,-0.6 -14,-1.0 -0.812 9.4-157.8 -90.1 140.8 -21.7 31.3 44.5 84 84 A V E - 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