==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEASE 09-SEP-03 1QY6 . COMPND 2 MOLECULE: SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS . AUTHOR L.PRASAD,Y.LEDUC,K.HAYAKAWA,L.T.J.DELBAERE . 216 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9680.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 34.3 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 . 5 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 15 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.5 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 1 1 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 . 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 . 1 3 1 4 2 2 0 1 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 1 0 0 1 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 V 0 0 46 0, 0.0 163,-1.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 158.0 8.3 36.6 44.9 2 2 A I + 0 0 70 161,-0.2 188,-0.5 4,-0.0 4,-0.1 -0.596 360.0 177.9 -76.6 130.5 8.3 38.7 48.0 3 3 A L - 0 0 14 2,-0.4 160,-0.1 -2,-0.3 158,-0.0 -0.724 48.3 -88.7-124.8 173.4 9.1 36.8 51.2 4 4 A P S S+ 0 0 136 0, 0.0 2,-1.0 0, 0.0 158,-0.1 0.865 119.5 65.5 -51.5 -38.5 9.5 37.6 55.0 5 5 A N + 0 0 47 156,-0.5 2,-0.5 2,-0.0 158,-0.5 -0.790 64.2 163.6 -88.9 101.0 13.2 38.1 54.2 6 6 A N + 0 0 80 -2,-1.0 2,-0.5 156,-0.2 156,-0.1 -0.842 8.9 154.5-121.5 88.8 13.1 41.2 51.9 7 7 A D + 0 0 56 -2,-0.5 140,-2.4 140,-0.3 2,-0.4 -0.801 12.6 155.0-125.4 90.5 16.7 42.4 52.0 8 8 A R E -A 146 0A 32 -2,-0.5 2,-0.3 138,-0.2 138,-0.2 -0.941 20.4-170.1-127.7 141.7 17.7 44.4 48.9 9 9 A H E -A 145 0A 105 136,-2.2 136,-3.0 -2,-0.4 2,-0.3 -0.959 24.2-120.9-126.5 143.0 20.3 47.1 48.0 10 10 A Q E -A 144 0A 87 -2,-0.3 2,-0.7 134,-0.2 134,-0.3 -0.622 17.1-145.2 -86.0 136.9 20.8 49.2 44.9 11 11 A I E +A 143 0A 17 132,-3.0 132,-0.5 -2,-0.3 3,-0.2 -0.892 23.6 169.8-100.7 114.9 24.1 49.0 42.9 12 12 A T S S+ 0 0 101 -2,-0.7 2,-1.2 1,-0.2 -1,-0.2 0.804 72.0 56.7 -94.1 -34.5 25.0 52.4 41.5 13 13 A D > + 0 0 93 1,-0.2 3,-1.1 2,-0.0 -1,-0.2 -0.702 67.5 169.0 -99.0 80.9 28.5 51.6 40.3 14 14 A T T 3 + 0 0 1 -2,-1.2 8,-0.2 1,-0.2 -1,-0.2 0.582 65.5 60.7 -69.9 -15.3 27.6 48.7 38.1 15 15 A T T 3 S+ 0 0 76 -3,-0.1 2,-0.4 4,-0.1 -1,-0.2 0.302 84.8 98.2 -98.6 11.6 31.0 48.3 36.3 16 16 A N S X S- 0 0 100 -3,-1.1 3,-1.4 4,-0.0 4,-0.2 -0.799 88.9 -30.2-102.3 138.8 32.9 47.6 39.5 17 17 A G G > S- 0 0 57 -2,-0.4 3,-0.8 1,-0.2 -3,-0.0 -0.206 120.9 -16.5 61.7-144.5 33.9 44.1 40.7 18 18 A H G 3 S+ 0 0 40 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 0.440 119.7 81.1 -76.1 -0.4 31.7 41.1 39.8 19 19 A Y G X + 0 0 38 -3,-1.4 3,-2.3 1,-0.2 49,-0.3 0.794 66.3 85.8 -77.5 -27.4 28.7 43.3 38.9 20 20 A A T < S+ 0 0 12 -3,-0.8 48,-0.2 1,-0.3 -1,-0.2 0.827 88.6 48.0 -43.0 -49.8 29.8 44.2 35.4 21 21 A P T 3 S+ 0 0 5 0, 0.0 19,-1.8 0, 0.0 2,-0.3 0.555 81.2 111.9 -74.6 -5.2 28.4 41.1 33.6 22 22 A V E < -J 39 0B 0 -3,-2.3 46,-2.5 -8,-0.2 2,-0.4 -0.555 59.0-156.2 -68.9 129.4 25.0 41.4 35.3 23 23 A T E -JK 38 67B 0 15,-2.8 15,-1.2 -2,-0.3 2,-0.4 -0.893 21.4-141.4-123.2 143.5 22.6 42.3 32.4 24 24 A Y E -JK 37 66B 7 42,-1.7 42,-2.7 -2,-0.4 2,-0.4 -0.800 25.6-157.6 -94.9 132.1 19.2 44.0 31.9 25 25 A I E -JK 36 65B 0 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.931 14.3-175.6-120.2 138.9 17.0 42.3 29.2 26 26 A Q E -JK 35 64B 37 38,-2.2 38,-2.4 -2,-0.4 2,-0.8 -0.987 8.8-162.4-130.4 118.7 14.1 43.8 27.1 27 27 A V E -JK 34 63B 0 7,-3.0 7,-2.3 -2,-0.4 2,-1.5 -0.871 11.4-158.6-104.6 102.4 12.1 41.6 24.7 28 28 A E E +J 33 0B 82 34,-2.1 5,-0.2 -2,-0.8 35,-0.0 -0.614 20.1 170.0 -86.1 84.2 10.4 44.0 22.4 29 29 A A E > -J 32 0B 20 3,-1.6 3,-1.1 -2,-1.5 27,-0.1 -0.516 46.6-115.2 -86.3 159.9 7.4 42.0 21.0 30 30 A P T 3 S+ 0 0 139 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.742 116.5 56.5 -69.2 -18.6 4.8 43.8 19.0 31 31 A T T 3 S- 0 0 128 1,-0.3 2,-0.2 0, 0.0 -3,-0.0 0.554 126.8 -53.8 -87.3 -10.5 2.3 43.0 21.7 32 32 A G E < -J 29 0B 39 -3,-1.1 -3,-1.6 -5,-0.0 2,-0.5 -0.841 61.6 -72.7 153.4 171.0 4.3 44.6 24.5 33 33 A T E -J 28 0B 87 -2,-0.2 2,-0.5 -5,-0.2 -5,-0.2 -0.852 34.6-157.9-102.5 123.3 7.7 44.8 26.2 34 34 A F E -J 27 0B 77 -7,-2.3 -7,-3.0 -2,-0.5 2,-0.4 -0.831 12.1-152.9 -96.9 128.5 8.8 41.9 28.4 35 35 A I E +J 26 0B 71 -2,-0.5 2,-0.2 -9,-0.2 134,-0.2 -0.837 27.2 138.3-108.2 143.5 11.5 42.7 31.0 36 36 A A E -J 25 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.2 -0.845 35.7-114.0-156.9-168.5 14.1 40.3 32.5 37 37 A S E +J 24 0B 0 132,-2.5 12,-0.3 -13,-0.2 2,-0.3 -0.764 26.7 159.4-133.2 178.2 17.7 39.7 33.6 38 38 A G E -J 23 0B 0 -15,-1.2 -15,-2.8 -2,-0.2 2,-0.3 -0.971 28.8-112.6 178.5-179.6 20.7 37.6 32.7 39 39 A V E -JL 22 47B 0 8,-1.7 8,-2.4 -2,-0.3 2,-0.4 -0.992 20.0-125.7-143.4 134.0 24.5 37.2 32.9 40 40 A V E + L 0 46B 0 -19,-1.8 75,-2.4 -2,-0.3 6,-0.3 -0.618 32.6 164.9 -76.7 127.3 27.4 37.3 30.4 41 41 A V + 0 0 1 4,-2.2 173,-0.5 -2,-0.4 2,-0.3 0.320 58.1 17.6-126.4 5.9 29.6 34.2 30.5 42 42 A G S S- 0 0 1 3,-1.3 -1,-0.1 171,-0.1 171,-0.1 -0.956 92.2 -77.2-162.7 177.6 31.6 34.3 27.3 43 43 A K S S+ 0 0 95 -2,-0.3 66,-2.8 1,-0.2 67,-0.3 0.854 129.7 4.2 -53.6 -39.7 32.8 36.4 24.4 44 44 A D S S+ 0 0 28 64,-0.2 55,-2.5 65,-0.1 2,-0.3 0.263 115.1 96.6-129.6 9.9 29.4 36.3 22.7 45 45 A T E + M 0 98B 10 53,-0.2 -4,-2.2 51,-0.0 -3,-1.3 -0.829 37.9 175.0-118.5 150.6 27.2 34.4 25.2 46 46 A L E -LM 40 97B 0 51,-2.0 51,-2.6 -2,-0.3 2,-0.4 -0.960 21.2-134.2-141.3 150.5 24.8 35.1 28.0 47 47 A L E +LM 39 96B 0 -8,-2.4 -8,-1.7 -2,-0.3 2,-0.2 -0.899 36.6 136.0-113.0 142.4 22.6 32.9 30.3 48 48 A T E - M 0 95B 0 47,-1.8 47,-2.5 -2,-0.4 122,-0.2 -0.818 51.0 -62.6-158.0-166.8 18.9 33.4 31.2 49 49 A N > - 0 0 0 -12,-0.3 4,-1.4 45,-0.2 45,-0.3 -0.481 32.1-123.4 -92.4 164.6 15.6 31.3 31.4 50 50 A K H > S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.886 111.4 56.6 -70.4 -39.1 13.6 29.4 28.8 51 51 A H H > S+ 0 0 63 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.778 105.0 50.8 -67.2 -23.3 10.5 31.4 29.6 52 52 A V H >4 S+ 0 0 0 2,-0.2 3,-0.8 1,-0.2 -1,-0.2 0.895 111.2 48.6 -77.8 -38.0 12.2 34.7 28.9 53 53 A V H >< S+ 0 0 5 -4,-1.4 3,-1.5 1,-0.2 5,-0.5 0.832 103.6 61.6 -68.1 -31.3 13.5 33.3 25.5 54 54 A D H >< S+ 0 0 82 -4,-2.1 3,-1.4 1,-0.3 -1,-0.2 0.727 87.7 73.1 -68.5 -19.5 9.9 32.1 24.7 55 55 A A T << S+ 0 0 22 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.638 86.1 65.0 -68.9 -13.9 8.7 35.7 24.8 56 56 A T T X S- 0 0 7 -3,-1.5 3,-1.2 -4,-0.2 -1,-0.3 0.652 100.3-137.0 -81.3 -15.6 10.4 36.3 21.5 57 57 A H T < S- 0 0 153 -3,-1.4 -3,-0.1 1,-0.2 -2,-0.1 0.838 71.2 -46.9 61.6 35.6 8.1 33.9 19.8 58 58 A G T 3 S+ 0 0 71 -5,-0.5 -1,-0.2 1,-0.1 27,-0.1 0.319 116.6 109.5 92.6 -9.4 11.0 32.3 17.9 59 59 A D X - 0 0 78 -3,-1.2 3,-1.4 1,-0.1 -1,-0.1 -0.863 44.7-172.1-105.8 104.8 12.5 35.6 16.7 60 60 A P G > S+ 0 0 24 0, 0.0 3,-2.1 0, 0.0 22,-0.6 0.762 78.8 72.8 -65.2 -25.3 15.9 36.3 18.5 61 61 A H G 3 S+ 0 0 113 1,-0.3 -33,-0.1 22,-0.1 22,-0.1 0.619 86.4 68.1 -65.9 -10.0 16.2 39.8 17.0 62 62 A A G < S+ 0 0 12 -3,-1.4 -34,-2.1 -6,-0.1 2,-0.6 0.588 84.1 85.6 -83.6 -11.3 13.4 40.8 19.4 63 63 A L E < -K 27 0B 0 -3,-2.1 19,-2.1 -36,-0.2 2,-0.4 -0.832 57.7-177.3 -98.6 118.7 15.7 40.2 22.4 64 64 A K E -KN 26 81B 44 -38,-2.4 -38,-2.2 -2,-0.6 2,-0.4 -0.900 7.0-160.0-113.7 143.3 18.0 43.2 23.4 65 65 A A E -KN 25 80B 0 15,-2.5 15,-2.2 -2,-0.4 -40,-0.2 -0.981 9.4-171.2-128.7 136.2 20.6 43.1 26.2 66 66 A F E > -K 24 0B 27 -42,-2.7 -42,-1.7 -2,-0.4 3,-1.2 -0.856 17.8-149.8-125.7 93.8 22.2 46.0 28.1 67 67 A P E 3 S+K 23 0B 0 0, 0.0 10,-0.6 0, 0.0 -44,-0.2 -0.380 77.7 5.5 -67.8 139.9 25.1 44.9 30.4 68 68 A S T 3 S- 0 0 0 -46,-2.5 -54,-0.2 -49,-0.3 -45,-0.1 0.726 83.2-178.1 64.6 23.7 25.7 47.0 33.5 69 69 A A < - 0 0 0 -3,-1.2 74,-0.3 -47,-0.2 6,-0.2 -0.303 12.9-170.6 -55.3 134.9 22.6 49.1 33.0 70 70 A I - 0 0 39 4,-2.3 73,-0.3 1,-0.4 2,-0.3 0.795 59.2 -34.5 -98.2 -39.6 22.4 51.8 35.7 71 71 A N B > S-P 74 0C 66 3,-1.0 3,-2.1 71,-0.1 -1,-0.4 -0.954 93.4 -36.2-169.5 176.8 18.9 53.3 35.1 72 72 A Q T 3 S- 0 0 113 68,-1.1 69,-0.1 -2,-0.3 3,-0.0 -0.203 128.2 -2.1 -50.9 126.4 16.5 54.1 32.3 73 73 A D T 3 S+ 0 0 134 1,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.771 107.2 107.7 62.2 27.5 18.4 55.3 29.2 74 74 A N B < +P 71 0C 65 -3,-2.1 -4,-2.3 67,-0.1 -3,-1.0 -0.726 35.0 155.4-136.5 82.9 21.8 55.1 31.1 75 75 A Y > - 0 0 54 -2,-0.3 3,-1.6 -6,-0.2 -6,-0.2 -0.898 26.0-164.8-114.2 98.8 23.6 52.1 29.6 76 76 A P T 3 S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 -8,-0.1 0.726 92.4 33.3 -56.1 -24.4 27.4 52.4 30.0 77 77 A N T 3 S- 0 0 36 -10,-0.6 -9,-0.1 1,-0.4 34,-0.1 0.239 105.8-131.7-116.3 11.6 28.1 49.7 27.5 78 78 A G < - 0 0 32 -3,-1.6 -1,-0.4 -12,-0.1 2,-0.3 -0.294 37.0 -64.5 70.3-159.1 25.2 50.3 25.1 79 79 A G - 0 0 34 -13,-0.2 2,-0.3 -4,-0.1 -13,-0.2 -0.859 35.1-150.5-129.3 164.2 23.1 47.4 23.9 80 80 A F E -N 65 0B 4 -15,-2.2 -15,-2.5 -2,-0.3 2,-0.4 -0.965 12.5-134.8-133.7 149.3 23.4 44.2 21.9 81 81 A T E -N 64 0B 49 19,-0.3 19,-1.8 -2,-0.3 -17,-0.2 -0.866 24.9-119.4-107.3 137.2 20.9 42.2 19.7 82 82 A A E +O 99 0B 0 -19,-2.1 17,-0.3 -22,-0.6 -19,-0.1 -0.324 27.5 175.5 -72.8 153.4 20.6 38.4 19.9 83 83 A E E + 0 0 92 15,-3.0 2,-0.3 1,-0.3 16,-0.2 0.566 64.4 26.3-129.6 -23.7 21.2 36.1 16.9 84 84 A Q E -O 98 0B 110 14,-1.6 14,-2.9 -24,-0.1 2,-0.4 -0.992 55.6-162.1-149.8 140.1 20.9 32.5 18.2 85 85 A I E -O 97 0B 45 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.961 4.9-176.3-123.7 136.5 19.1 30.7 21.1 86 86 A T E -O 96 0B 44 10,-2.5 10,-3.3 -2,-0.4 2,-0.3 -0.976 14.4-150.8-133.1 118.7 19.8 27.2 22.5 87 87 A K E -O 95 0B 104 -2,-0.4 8,-0.2 8,-0.2 2,-0.1 -0.647 26.5-103.9 -91.4 146.9 17.6 25.7 25.2 88 88 A Y - 0 0 19 6,-2.3 6,-0.1 -2,-0.3 -1,-0.1 -0.405 23.5-139.9 -64.1 139.3 18.7 23.3 27.9 89 89 A S S S+ 0 0 113 -2,-0.1 -1,-0.1 2,-0.0 -2,-0.0 0.654 79.0 72.7 -78.2 -16.2 17.6 19.7 27.0 90 90 A G S S- 0 0 23 2,-0.1 4,-0.2 4,-0.1 -2,-0.0 -0.102 103.4 -89.2 -85.8-169.4 16.8 18.8 30.7 91 91 A E S S+ 0 0 185 2,-0.1 -1,-0.1 -2,-0.0 -3,-0.0 0.797 87.7 114.5 -73.3 -28.5 13.8 20.0 32.8 92 92 A G S S- 0 0 9 1,-0.2 2,-2.3 105,-0.1 -4,-0.2 -0.103 76.1-121.2 -48.8 135.0 15.7 23.1 34.1 93 93 A D + 0 0 37 90,-0.1 2,-0.3 -44,-0.1 103,-0.2 -0.494 69.7 128.7 -77.5 74.3 14.3 26.5 33.0 94 94 A L + 0 0 4 -2,-2.3 -6,-2.3 -45,-0.3 2,-0.3 -0.986 31.6 174.2-137.9 142.6 17.6 27.5 31.4 95 95 A A E -MO 48 87B 0 -47,-2.5 -47,-1.8 -2,-0.3 2,-0.4 -0.995 23.5-134.7-147.7 151.7 18.7 28.8 28.0 96 96 A I E -MO 47 86B 10 -10,-3.3 -10,-2.5 -2,-0.3 2,-0.5 -0.905 19.4-163.6-106.9 133.6 21.9 30.1 26.2 97 97 A V E -MO 46 85B 0 -51,-2.6 -51,-2.0 -2,-0.4 2,-0.4 -0.974 2.1-159.0-121.3 126.2 21.7 33.3 24.1 98 98 A K E -MO 45 84B 76 -14,-2.9 -15,-3.0 -2,-0.5 -14,-1.6 -0.872 11.6-156.1-105.4 136.3 24.4 34.2 21.5 99 99 A F E - 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