==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-DEC-08 2W7S . COMPND 2 MOLECULE: SERINE PROTEASE SPLA; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.STEC-NIEMCZYKA,K.PUSTELNY,M.KISIELEWSKA,M.BISTA, . 777 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31135.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 531 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 282 36.3 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 . 13 1.7 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 . 56 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 6 0 0 0 0 5 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 . 5 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 . 7 10 10 18 10 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 . 0 0 0 0 0 4 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 49 0, 0.0 147,-0.7 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 145.9 34.8 68.9 15.4 2 2 A K + 0 0 108 145,-0.1 2,-0.5 146,-0.1 131,-0.1 -0.656 360.0 134.6-133.6 82.7 36.5 68.9 18.8 3 3 A N E +A 132 0A 81 129,-0.5 129,-1.8 -2,-0.2 2,-0.5 -0.913 26.7 164.4-122.4 100.8 36.8 65.4 20.0 4 4 A V E +A 131 0A 44 -2,-0.5 2,-0.4 127,-0.2 127,-0.2 -0.978 9.9 178.7-129.4 122.4 40.3 65.1 21.3 5 5 A K E -A 130 0A 71 125,-2.4 125,-2.9 -2,-0.5 2,-0.3 -0.964 28.9-116.8-128.4 142.1 41.5 62.3 23.5 6 6 A E E -A 129 0A 49 -2,-0.4 2,-0.8 123,-0.2 123,-0.3 -0.575 15.2-144.3 -75.4 136.0 44.9 61.6 25.0 7 7 A I E -A 128 0A 17 121,-3.0 121,-0.6 -2,-0.3 50,-0.4 -0.897 21.5-179.6 -93.1 102.9 46.5 58.4 23.9 8 8 A T S S+ 0 0 39 -2,-0.8 50,-2.8 1,-0.3 51,-1.2 0.803 73.3 38.0 -80.0 -28.4 48.2 57.5 27.2 9 9 A D > + 0 0 19 49,-0.2 3,-0.5 48,-0.1 -1,-0.3 -0.910 62.1 171.1-125.3 102.2 49.8 54.3 25.9 10 10 A A T 3 + 0 0 0 -2,-0.5 8,-0.2 44,-0.3 -1,-0.1 0.103 50.4 103.5-100.8 22.0 51.0 54.6 22.3 11 11 A T T 3 + 0 0 61 4,-0.1 2,-0.2 5,-0.1 -1,-0.2 0.689 69.6 80.5 -74.9 -16.7 52.9 51.3 22.2 12 12 A K S X> S- 0 0 30 -3,-0.5 4,-1.5 1,-0.1 3,-0.7 -0.599 90.5 -63.0 -89.1 149.3 50.0 49.9 20.1 13 13 A E T 34 S+ 0 0 95 1,-0.3 -1,-0.1 2,-0.3 -2,-0.1 -0.442 114.6 16.0 -61.3 143.5 49.3 50.3 16.4 14 14 A P T >4 S+ 0 0 8 0, 0.0 3,-2.0 0, 0.0 -1,-0.3 -0.987 123.8 57.6 -88.3 3.0 48.7 52.6 14.8 15 15 A Y G X4 S+ 0 0 21 -3,-0.7 3,-1.8 1,-0.3 -2,-0.3 0.781 94.9 67.3 -65.0 -29.0 50.0 55.0 17.6 16 16 A N G 3< S+ 0 0 20 -4,-1.5 83,-0.6 1,-0.3 -1,-0.3 0.461 92.8 61.8 -71.9 1.4 53.4 53.4 17.7 17 17 A S G < S+ 0 0 0 -3,-2.0 11,-3.0 81,-0.2 2,-0.3 0.421 86.1 95.6 -97.0 -3.0 54.0 54.8 14.1 18 18 A V E < -I 27 0B 0 -3,-1.8 36,-2.2 9,-0.2 2,-0.3 -0.703 58.0-166.6 -92.0 138.6 53.6 58.4 15.5 19 19 A V E -IJ 26 53B 0 7,-2.3 7,-2.0 -2,-0.3 2,-0.5 -0.945 13.8-135.5-127.6 148.4 56.7 60.4 16.4 20 20 A A E +IJ 25 52B 6 32,-2.6 32,-2.8 -2,-0.3 2,-0.3 -0.876 19.6 179.8-102.0 128.3 57.4 63.6 18.3 21 21 A F E > -I 24 0B 3 3,-2.8 3,-1.2 -2,-0.5 2,-0.4 -0.777 48.6 -89.2-102.6 161.8 59.8 66.3 17.1 22 22 A V T 3 S+ 0 0 76 28,-0.3 22,-0.1 -2,-0.3 27,-0.1 -0.631 121.4 16.2 -58.0 128.7 60.4 69.4 19.1 23 23 A G T 3 S- 0 0 46 -2,-0.4 129,-0.4 1,-0.1 131,-0.3 0.331 131.1 -13.0 88.6 -9.4 57.7 71.6 17.6 24 24 A G E < -I 21 0B 2 -3,-1.2 -3,-2.8 129,-0.1 2,-0.3 -0.952 69.2 -66.1 177.3-148.0 55.6 68.9 16.0 25 25 A T E +I 20 0B 0 129,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.829 23.5 179.0-133.4 155.7 54.7 65.5 14.7 26 26 A G E -I 19 0B 0 -7,-2.0 -7,-2.3 -2,-0.3 2,-0.4 -0.922 19.2-131.4-145.6 179.6 55.6 62.9 12.1 27 27 A V E -IK 18 35B 0 8,-2.1 8,-2.9 -2,-0.3 2,-0.4 -0.997 19.7-120.9-137.9 142.5 54.7 59.4 11.1 28 28 A V E + K 0 34B 0 -11,-3.0 73,-2.7 -2,-0.4 6,-0.2 -0.677 30.2 169.2 -85.5 127.2 56.7 56.3 10.3 29 29 A V E - 0 0 11 4,-2.3 2,-0.3 -2,-0.4 5,-0.2 0.522 61.7 -30.9-113.4 -12.1 56.3 54.9 6.8 30 30 A G E > S- K 0 33B 3 3,-1.3 3,-2.9 69,-0.1 -1,-0.3 -0.989 98.4 -10.8 176.2-171.2 59.1 52.4 6.7 31 31 A K T 3 S- 0 0 65 165,-0.3 165,-1.0 -2,-0.3 3,-0.1 -0.153 126.4 -23.6 -51.2 119.7 62.6 51.3 7.8 32 32 A N T 3 S+ 0 0 5 1,-0.1 52,-1.9 163,-0.1 2,-0.5 0.666 112.8 126.0 58.1 21.1 64.3 54.3 9.5 33 33 A T E < +KL 30 83B 0 -3,-2.9 -4,-2.3 50,-0.2 -3,-1.3 -0.941 35.4 178.0-131.9 122.1 61.9 56.6 7.6 34 34 A I E -KL 28 82B 0 48,-2.9 48,-3.0 -2,-0.5 2,-0.4 -0.866 16.9-145.9-119.6 146.9 59.6 59.3 8.8 35 35 A V E +KL 27 81B 0 -8,-2.9 -8,-2.1 -2,-0.3 2,-0.3 -0.937 35.8 135.5-110.9 137.3 57.3 61.7 7.0 36 36 A T E - L 0 80B 0 44,-2.3 44,-2.6 -2,-0.4 -10,-0.1 -0.888 53.8 -63.0-155.1-174.1 56.6 65.2 8.3 37 37 A N > - 0 0 0 -12,-0.4 4,-2.1 -2,-0.3 42,-0.2 -0.398 45.4-114.5 -73.0 159.5 56.4 68.9 7.2 38 38 A K H > S+ 0 0 41 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.938 113.8 48.0 -58.4 -50.8 59.3 70.8 5.7 39 39 A H H > S+ 0 0 85 1,-0.2 4,-2.7 2,-0.2 5,-0.5 0.877 110.5 52.2 -64.8 -36.4 59.7 73.3 8.6 40 40 A I H > S+ 0 0 6 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.953 116.3 40.1 -60.1 -49.9 59.5 70.6 11.2 41 41 A A H < S+ 0 0 3 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.941 121.4 43.3 -63.1 -48.1 62.3 68.6 9.4 42 42 A K H >X S+ 0 0 37 -4,-3.5 3,-2.2 2,-0.2 4,-0.8 0.962 114.1 46.6 -66.4 -56.2 64.4 71.7 8.6 43 43 A S H >X S+ 0 0 63 -4,-2.7 3,-1.8 1,-0.3 4,-1.1 0.939 105.0 60.3 -52.6 -52.7 64.1 73.6 11.9 44 44 A N H 3<>S+ 0 0 7 -4,-1.7 5,-0.9 -5,-0.5 -1,-0.3 0.602 98.7 63.7 -52.1 -8.0 64.9 70.5 13.8 45 45 A D H X45S+ 0 0 80 -3,-2.2 3,-0.7 3,-0.2 -1,-0.3 0.832 92.9 59.1 -84.9 -37.0 68.1 70.7 11.8 46 46 A I H <<5S+ 0 0 142 -3,-1.8 -2,-0.2 -4,-0.8 -3,-0.1 0.963 124.8 20.9 -51.5 -58.9 69.2 74.0 13.4 47 47 A F T 3<5S- 0 0 173 -4,-1.1 -1,-0.3 2,-0.0 -2,-0.2 0.293 102.9-145.0 -85.6 10.9 69.2 72.5 16.8 48 48 A K T < 5 + 0 0 68 -3,-0.7 2,-0.2 -5,-0.3 -3,-0.2 0.666 33.4 179.1 -16.5 119.7 69.5 69.1 15.2 49 49 A N < - 0 0 49 -5,-0.9 18,-0.4 1,-0.1 -1,-0.1 -0.655 27.2 -96.0-149.9 143.0 67.6 67.4 17.7 50 50 A R - 0 0 117 -2,-0.2 2,-0.4 16,-0.1 -28,-0.3 -0.365 27.5-132.2 -80.6 159.5 66.3 63.8 18.4 51 51 A V E - M 0 65B 0 14,-2.9 14,-3.2 -30,-0.1 2,-0.6 -0.898 16.4-137.8-106.7 141.9 62.9 62.4 17.5 52 52 A S E > -JM 20 64B 19 -32,-2.8 -32,-2.6 -2,-0.4 3,-0.7 -0.876 15.5-128.8-104.8 123.6 60.9 60.5 20.1 53 53 A A E 3 S-J 19 0B 0 10,-2.6 9,-0.8 -2,-0.6 -34,-0.2 -0.585 78.9 -33.2 -75.5 113.8 59.2 57.3 18.9 54 54 A H T 3 S- 0 0 8 -36,-2.2 -44,-0.3 -2,-0.6 -1,-0.3 0.818 78.7-161.3 43.1 47.6 55.5 57.4 20.0 55 55 A H < + 0 0 70 -3,-0.7 2,-0.3 -37,-0.1 -1,-0.2 -0.294 19.0 165.7 -54.3 135.1 56.1 59.3 23.2 56 56 A S - 0 0 10 3,-0.2 -48,-0.2 71,-0.1 71,-0.1 -0.964 48.2-109.6-147.4 164.9 53.2 59.0 25.5 57 57 A S S S+ 0 0 53 -50,-0.4 -48,-0.1 -2,-0.3 -49,-0.1 0.742 112.9 13.6 -67.4 -25.7 52.4 59.7 29.2 58 58 A K S S+ 0 0 112 -50,-2.8 -49,-0.2 -51,-0.2 -1,-0.2 0.539 97.9 103.8-128.3 -14.7 52.2 56.0 30.2 59 59 A G S S- 0 0 18 -51,-1.2 2,-0.3 -5,-0.1 -3,-0.2 -0.310 78.0-102.3 -69.7 155.8 53.6 53.8 27.5 60 60 A K - 0 0 150 1,-0.1 2,-0.1 -5,-0.1 -1,-0.1 -0.625 63.5 -75.9 -67.0 134.7 57.1 52.2 27.7 61 61 A G - 0 0 48 -2,-0.3 -7,-0.1 1,-0.1 -1,-0.1 -0.418 21.4-155.8 -54.9 128.0 59.5 54.3 25.5 62 62 A G - 0 0 1 -9,-0.8 -1,-0.1 1,-0.2 -8,-0.1 0.371 45.4-117.9 71.9 -96.8 59.9 54.4 22.4 63 63 A G - 0 0 9 -10,-0.1 -10,-2.6 2,-0.0 2,-0.5 -0.047 23.4-101.8 91.3 155.9 63.5 55.5 22.5 64 64 A N E -M 52 0B 74 -12,-0.2 25,-0.6 -2,-0.1 2,-0.4 -0.965 37.2-156.0-122.5 125.0 64.8 58.8 21.1 65 65 A Y E -M 51 0B 0 -14,-3.2 -14,-2.9 -2,-0.5 2,-0.2 -0.808 13.3-124.6-117.3 137.9 66.6 58.7 17.8 66 66 A D - 0 0 54 -2,-0.4 19,-2.9 19,-0.2 2,-0.4 -0.554 32.5-115.0 -76.9 139.3 69.1 60.9 16.1 67 67 A V E -N 84 0B 13 -18,-0.4 17,-0.3 17,-0.2 3,-0.1 -0.611 24.9-171.5 -76.2 129.5 68.3 62.3 12.7 68 68 A K E - 0 0 95 15,-3.0 2,-0.3 -2,-0.4 16,-0.2 0.929 61.4 -44.0 -83.3 -56.4 70.5 61.0 9.9 69 69 A D E -N 83 0B 67 14,-1.1 14,-2.8 2,-0.0 -1,-0.4 -0.963 50.0-122.9-160.7 177.2 69.3 63.3 7.1 70 70 A I E -N 82 0B 34 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.951 5.1-156.6-128.8 154.5 66.3 64.8 5.4 71 71 A V E -N 81 0B 44 10,-2.6 10,-2.9 -2,-0.3 2,-0.3 -0.954 17.2-151.6-127.4 111.7 64.9 64.8 1.9 72 72 A E E -N 80 0B 94 -2,-0.4 8,-0.2 8,-0.2 6,-0.1 -0.629 27.1-107.9 -83.1 137.6 62.5 67.7 1.1 73 73 A Y - 0 0 24 6,-2.6 6,-0.1 -2,-0.3 -1,-0.1 -0.461 27.4-134.7 -59.4 130.9 59.9 67.2 -1.5 74 74 A P S S+ 0 0 118 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.825 80.8 68.4 -62.3 -32.7 61.0 69.2 -4.5 75 75 A G S S- 0 0 30 1,-0.1 4,-0.2 4,-0.0 -2,-0.0 0.030 104.0 -86.9 -77.8-172.5 57.6 70.7 -5.1 76 76 A K S S+ 0 0 102 2,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.702 87.4 116.0 -70.0 -21.7 55.5 73.3 -3.2 77 77 A E S S- 0 0 45 1,-0.2 2,-2.3 -40,-0.0 -4,-0.2 -0.195 75.9-120.9 -57.7 138.5 53.9 70.6 -1.0 78 78 A D S S+ 0 0 36 90,-0.1 2,-0.4 -41,-0.1 103,-0.2 -0.454 70.2 125.9 -82.4 69.7 54.8 70.8 2.7 79 79 A L + 0 0 0 -2,-2.3 -6,-2.6 -42,-0.2 2,-0.3 -0.991 29.8 168.9-136.8 132.1 56.4 67.3 2.8 80 80 A A E -LN 36 72B 0 -44,-2.6 -44,-2.3 -2,-0.4 2,-0.4 -0.989 26.2-134.7-142.6 150.5 59.7 66.0 3.9 81 81 A I E -LN 35 71B 0 -10,-2.9 -10,-2.6 -2,-0.3 2,-0.5 -0.880 19.2-162.7-100.1 135.0 61.3 62.6 4.6 82 82 A V E -LN 34 70B 1 -48,-3.0 -48,-2.9 -2,-0.4 2,-0.4 -0.984 1.4-159.4-120.3 124.1 63.4 62.3 7.7 83 83 A H E -LN 33 69B 14 -14,-2.8 -15,-3.0 -2,-0.5 -14,-1.1 -0.856 10.6-157.5 -98.3 137.3 65.8 59.4 8.1 84 84 A V E - 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