==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-MAR-10 3AFG . COMPND 2 MOLECULE: SUBTILISIN-LIKE SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR T.FOOPHOW,S.TANAKA,C.ANGKAWIDJAJA,Y.KOGA,K.TAKANO,S.KANAYA . 1012 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37281.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 684 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 199 19.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 1 0.1 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 . 80 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.0 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 2 2 0 2 2 0 2 4 0 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 2 6 2 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 PARALLEL BRIDGES PER LADDER . 11 2 5 6 2 2 6 2 2 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 1 4 2 2 0 0 0 2 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 4 A K 0 0 95 0, 0.0 2,-0.1 0, 0.0 462,-0.1 0.000 360.0 360.0 360.0 145.0 2.4 -13.3 4.6 2 5 A P - 0 0 61 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.402 360.0-121.0 -59.3 126.2 5.4 -13.9 6.9 3 6 A A - 0 0 92 -2,-0.1 461,-0.1 1,-0.1 2,-0.1 -0.431 40.7-127.2 -55.2 147.7 6.0 -11.1 9.3 4 7 A V - 0 0 70 1,-0.2 -1,-0.1 -2,-0.1 461,-0.0 -0.126 12.2-112.1-103.2-162.4 9.5 -9.8 8.6 5 8 A R - 0 0 143 299,-0.1 2,-0.4 -2,-0.1 -1,-0.2 0.202 40.3 -67.8 -99.7-155.4 12.7 -9.1 10.5 6 9 A N - 0 0 106 1,-0.2 300,-0.1 298,-0.2 0, 0.0 -0.959 22.4-171.0-112.2 130.2 14.7 -6.1 11.4 7 10 A V + 0 0 112 -2,-0.4 -1,-0.2 298,-0.1 299,-0.0 0.941 23.4 157.5 58.9-153.5 16.4 -4.2 9.6 8 11 A S - 0 0 40 1,-0.2 2,-1.6 2,-0.0 -2,-0.0 0.357 29.6-151.9 62.1 20.5 18.4 -2.0 12.0 9 12 A Q + 0 0 153 1,-0.1 -1,-0.2 2,-0.1 2,-0.1 -0.191 68.4 69.2 75.7 -2.9 21.0 -0.7 10.5 10 13 A Q + 0 0 129 -2,-1.6 -1,-0.1 3,-0.0 -2,-0.0 -0.485 46.2 126.5-169.1 101.5 23.7 -0.2 13.2 11 14 A K + 0 0 105 -2,-0.1 -2,-0.1 3,-0.1 -3,-0.0 0.453 38.0 109.9-140.1 -20.9 25.2 -3.3 14.7 12 15 A N - 0 0 31 1,-0.1 2,-1.1 2,-0.1 5,-0.2 -0.293 68.8-123.7 -72.6 153.4 28.9 -3.0 14.4 13 16 A Y B > S-A 16 0A 101 3,-2.7 3,-1.9 -2,-0.0 2,-0.6 -0.682 70.9 -70.9 -91.7 81.6 31.3 -2.5 17.3 14 17 A G T 3 S- 0 0 44 -2,-1.1 -2,-0.1 1,-0.3 -3,-0.1 -0.664 117.1 -13.5 67.1-116.6 32.9 0.7 16.0 15 18 A L T 3 S+ 0 0 7 -2,-0.6 84,-3.1 67,-0.4 2,-0.3 0.658 123.0 91.0 -82.9 -21.3 35.0 -0.6 13.1 16 19 A L B < S-Ab 13 99A 0 -3,-1.9 -3,-2.7 82,-0.2 84,-0.2 -0.586 76.1-126.7 -84.1 138.4 34.7 -4.2 14.1 17 20 A T > - 0 0 31 82,-2.0 4,-2.4 -2,-0.3 5,-0.2 -0.403 32.2-112.2 -64.8 155.5 31.9 -6.5 12.8 18 21 A P H > S+ 0 0 42 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.919 118.6 54.3 -57.9 -43.5 30.2 -8.2 15.8 19 22 A G H > S+ 0 0 46 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.918 111.4 43.6 -59.3 -44.5 31.7 -11.5 14.7 20 23 A L H > S+ 0 0 0 2,-0.2 4,-2.3 79,-0.2 -1,-0.2 0.868 110.6 55.5 -69.0 -36.9 35.2 -10.2 14.7 21 24 A F H X S+ 0 0 43 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.968 111.4 44.3 -61.4 -48.8 34.7 -8.3 18.0 22 25 A K H X S+ 0 0 114 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.876 109.4 57.5 -58.1 -47.5 33.6 -11.6 19.7 23 26 A K H >< S+ 0 0 79 -4,-2.0 3,-1.3 -5,-0.2 -1,-0.2 0.964 110.1 42.0 -51.1 -52.6 36.4 -13.5 18.1 24 27 A V H >< S+ 0 0 6 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.752 100.7 70.5 -77.9 -17.9 39.1 -11.2 19.6 25 28 A Q H 3< S+ 0 0 143 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.801 102.7 45.7 -61.0 -29.9 37.5 -11.0 23.0 26 29 A R T << S+ 0 0 237 -3,-1.3 2,-0.3 -4,-1.0 -1,-0.3 0.306 105.6 80.7 -94.4 3.9 38.5 -14.7 23.4 27 30 A M S < S- 0 0 34 -3,-1.5 2,-0.2 -4,-0.1 -3,-0.0 -0.750 75.8-120.0-110.3 162.2 42.0 -14.1 22.2 28 31 A S > - 0 0 55 -2,-0.3 3,-1.4 4,-0.1 47,-0.4 -0.599 32.2-101.2-105.2 168.1 45.1 -12.7 23.8 29 32 A W T 3 S+ 0 0 132 1,-0.3 47,-2.8 -2,-0.2 48,-0.3 0.622 113.4 45.5 -67.4 -21.9 47.1 -9.7 22.7 30 33 A D T 3 S+ 0 0 108 45,-0.2 -1,-0.3 44,-0.2 44,-0.0 0.511 88.2 102.9-111.2 -11.6 49.9 -11.3 20.9 31 34 A Q < - 0 0 86 -3,-1.4 44,-2.1 1,-0.1 2,-0.3 -0.243 69.8-118.8 -62.4 160.3 48.0 -13.8 18.9 32 35 A E E -C 74 0A 67 42,-0.2 2,-0.3 43,-0.1 42,-0.2 -0.778 23.7-169.9-108.9 149.9 47.4 -13.1 15.2 33 36 A V E -C 73 0A 6 40,-2.3 40,-2.5 -2,-0.3 2,-0.5 -0.994 19.5-132.3-138.2 143.9 44.1 -12.7 13.3 34 37 A S E +C 72 0A 44 -2,-0.3 68,-2.4 38,-0.2 2,-0.3 -0.841 37.8 168.3 -97.0 128.7 43.4 -12.5 9.6 35 38 A T E -CD 71 101A 1 36,-3.1 36,-2.6 -2,-0.5 2,-0.5 -0.897 36.3-135.5-133.5 163.4 41.1 -9.7 8.6 36 39 A I E -CD 70 100A 0 64,-2.4 64,-2.4 -2,-0.3 2,-0.7 -0.995 20.6-157.0-115.2 123.2 39.8 -7.7 5.7 37 40 A I E -CD 69 99A 0 32,-3.2 32,-2.1 -2,-0.5 2,-0.6 -0.891 7.5-162.4 -97.0 112.9 39.8 -3.9 6.2 38 41 A M E -CD 68 98A 1 60,-2.6 59,-2.8 -2,-0.7 60,-1.8 -0.868 8.0-164.4 -95.0 126.3 37.2 -2.2 4.0 39 42 A F E - D 0 96A 3 28,-3.0 57,-0.3 -2,-0.6 56,-0.1 -0.537 31.3-113.9-102.0 170.9 37.7 1.5 3.6 40 43 A D S S- 0 0 72 55,-2.5 2,-0.3 -2,-0.2 56,-0.1 0.751 94.2 -6.0 -81.2 -16.8 35.3 4.1 2.2 41 44 A N S > S- 0 0 73 54,-0.4 4,-1.5 26,-0.2 -1,-0.1 -0.967 75.7 -96.2-165.0 175.2 37.5 4.8 -0.8 42 45 A Q H > S+ 0 0 69 -2,-0.3 4,-2.0 2,-0.2 5,-0.1 0.767 116.1 53.8 -68.5 -37.3 40.9 3.9 -2.4 43 46 A A H > S+ 0 0 57 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.937 109.5 48.9 -67.4 -44.1 42.8 6.9 -1.3 44 47 A D H > S+ 0 0 31 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.849 109.6 52.7 -58.3 -38.7 41.9 6.2 2.4 45 48 A K H >X S+ 0 0 6 -4,-1.5 3,-0.8 2,-0.2 4,-0.6 0.920 109.9 49.4 -62.0 -43.3 42.9 2.6 1.9 46 49 A E H >X S+ 0 0 85 -4,-2.0 3,-1.7 1,-0.2 4,-0.6 0.949 103.7 58.3 -65.9 -42.6 46.3 3.8 0.6 47 50 A K H 3X S+ 0 0 125 -4,-2.8 4,-0.6 1,-0.3 -1,-0.2 0.751 101.4 58.2 -54.9 -24.9 46.9 6.2 3.5 48 51 A A H S+ 0 0 0 -4,-2.8 5,-2.4 2,-0.2 4,-0.5 0.869 109.8 52.4 -65.1 -38.1 49.9 -0.7 9.2 53 56 A D H ><5S+ 0 0 99 -4,-2.8 3,-1.8 -5,-0.2 -2,-0.2 0.964 107.4 53.9 -56.7 -50.7 53.6 -1.0 8.2 54 57 A F H 3<5S+ 0 0 184 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.907 109.5 45.6 -50.1 -49.5 54.5 0.9 11.4 55 58 A L H 3<5S- 0 0 44 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.582 115.9-117.0 -68.0 -14.7 52.5 -1.4 13.6 56 59 A G T <<5 + 0 0 52 -3,-1.8 -3,-0.2 -4,-0.5 2,-0.1 0.745 59.3 155.4 76.2 23.3 54.0 -4.4 11.8 57 60 A A < - 0 0 7 -5,-2.4 2,-0.6 -6,-0.2 -1,-0.2 -0.515 42.0-125.9 -71.9 151.4 50.7 -5.7 10.5 58 61 A K E -E 72 0A 129 14,-3.0 14,-2.9 -2,-0.1 2,-0.7 -0.917 12.7-149.3-109.9 113.4 51.2 -7.8 7.4 59 62 A I E +E 71 0A 51 -2,-0.6 12,-0.2 12,-0.2 3,-0.1 -0.708 16.4 178.4 -82.7 112.1 49.3 -6.8 4.3 60 63 A K E S+ 0 0 100 10,-2.5 2,-0.4 -2,-0.7 -1,-0.2 0.864 70.7 13.9 -77.5 -46.1 48.6 -10.0 2.2 61 64 A Y E -E 70 0A 37 9,-1.3 9,-2.3 2,-0.0 2,-0.6 -0.996 51.5-162.7-134.7 141.6 46.6 -8.2 -0.5 62 65 A N E -E 69 0A 63 -2,-0.4 7,-0.2 7,-0.2 2,-0.2 -0.954 35.2-147.3-111.2 108.6 46.0 -4.6 -1.6 63 66 A Y - 0 0 0 5,-2.0 5,-0.2 -2,-0.6 149,-0.1 -0.442 29.6-172.5 -86.5 149.4 42.9 -4.8 -3.7 64 67 A H S S+ 0 0 114 -2,-0.2 -1,-0.1 3,-0.1 -22,-0.1 0.755 87.8 58.3 -89.7 -43.5 41.8 -2.9 -6.8 65 68 A I S S+ 0 0 19 146,-0.1 190,-0.1 1,-0.1 -1,-0.0 0.745 120.3 22.1 -68.8 -27.0 38.2 -4.3 -7.0 66 69 A I S S- 0 0 1 2,-0.2 2,-2.2 185,-0.1 -1,-0.1 -0.975 86.4-113.1-130.3 152.4 37.4 -3.1 -3.5 67 70 A P S S+ 0 0 22 0, 0.0 -28,-3.0 0, 0.0 2,-0.3 -0.450 79.8 114.0 -80.2 73.2 39.0 -0.3 -1.5 68 71 A A E -C 38 0A 0 -2,-2.2 -5,-2.0 -5,-0.2 2,-0.4 -0.947 56.2-143.4-146.1 157.7 40.3 -2.9 1.0 69 72 A L E -CE 37 62A 0 -32,-2.1 -32,-3.2 -2,-0.3 2,-0.6 -0.974 15.8-140.1-123.2 136.4 43.3 -4.6 2.5 70 73 A A E -CE 36 61A 1 -9,-2.3 -10,-2.5 -2,-0.4 -9,-1.3 -0.887 37.8-174.3 -91.1 118.6 43.6 -8.2 3.5 71 74 A V E -CE 35 59A 3 -36,-2.6 -36,-3.1 -2,-0.6 2,-0.6 -0.944 31.8-156.7-130.4 129.5 45.6 -7.9 6.7 72 75 A K E +CE 34 58A 81 -14,-2.9 -14,-3.0 -2,-0.4 2,-0.3 -0.938 37.6 165.2-100.9 123.8 47.2 -10.3 9.2 73 76 A I E -C 33 0A 2 -40,-2.5 -40,-2.3 -2,-0.6 -16,-0.1 -0.993 39.8-108.5-146.2 137.7 47.5 -8.4 12.5 74 77 A K E > -C 32 0A 74 -2,-0.3 4,-2.2 -42,-0.2 -42,-0.2 -0.408 33.5-119.4 -61.7 148.1 48.1 -9.0 16.1 75 78 A V H >> S+ 0 0 0 -44,-2.1 4,-3.1 -47,-0.4 3,-0.6 0.971 114.9 52.8 -53.6 -52.3 45.1 -8.5 18.4 76 79 A K H 3> S+ 0 0 71 -47,-2.8 4,-1.6 1,-0.3 -1,-0.2 0.907 112.2 46.5 -53.1 -40.6 46.8 -5.8 20.4 77 80 A D H 3> S+ 0 0 10 -48,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.817 111.1 51.3 -71.2 -30.4 47.5 -4.0 17.1 78 81 A L H S+ 0 0 19 -4,-3.1 5,-3.1 -5,-0.2 6,-0.6 0.888 107.3 54.0 -56.8 -36.5 42.6 -3.1 19.1 80 83 A I H ><5S+ 0 0 37 -4,-1.6 3,-1.2 -5,-0.3 5,-0.3 0.949 111.4 40.4 -64.6 -54.0 44.8 -0.0 18.4 81 84 A I H 3<5S+ 0 0 7 -4,-1.9 12,-3.1 1,-0.2 -1,-0.2 0.789 112.1 58.5 -67.1 -24.5 43.4 0.7 14.9 82 85 A A T 3<5S- 0 0 5 -4,-2.0 -67,-0.4 10,-0.2 -1,-0.2 0.580 115.7-118.8 -76.3 -8.4 39.9 -0.1 16.2 83 86 A G T < 5S+ 0 0 19 -3,-1.2 -3,-0.2 -4,-0.4 9,-0.2 0.710 83.7 117.4 77.0 20.6 40.4 2.7 18.7 84 87 A L < + 0 0 93 -5,-3.1 -4,-0.2 1,-0.2 2,-0.2 0.287 69.2 45.3-101.2 10.1 40.0 0.2 21.6 85 88 A M S S- 0 0 69 -6,-0.6 2,-0.4 -5,-0.3 -1,-0.2 -0.678 80.4-136.7-162.0 95.3 43.5 0.7 23.1 86 89 A D 0 0 108 -2,-0.2 4,-0.1 1,-0.2 -6,-0.1 -0.430 360.0 360.0 -74.7 114.9 45.0 4.0 23.6 87 90 A T 0 0 129 -2,-0.4 -1,-0.2 -7,-0.1 3,-0.1 0.838 360.0 360.0 -59.5 360.0 48.5 4.9 22.8 88 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 89 94 A G 0 0 79 0, 0.0 -3,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-114.3 45.2 8.0 19.4 90 95 A N + 0 0 113 -10,-0.3 2,-0.3 1,-0.2 -4,-0.1 -0.285 360.0 120.6 86.0 -9.9 42.6 6.8 21.1 91 96 A A - 0 0 56 -6,-0.1 -8,-0.4 1,-0.1 -1,-0.2 -0.719 69.1-114.9-112.3 144.1 41.2 7.1 17.6 92 97 A Q - 0 0 108 -2,-0.3 -10,-0.2 -10,-0.2 -11,-0.1 -0.484 52.0 -90.2 -60.6 138.5 39.7 4.8 15.1 93 98 A L > - 0 0 21 -12,-3.1 3,-1.1 -2,-0.2 -1,-0.1 -0.376 57.5-102.7 -53.4 130.7 41.8 4.3 12.0 94 99 A S T 3 S+ 0 0 92 1,-0.2 -1,-0.1 -2,-0.1 -46,-0.1 -0.262 92.5 8.4 -69.8 138.6 40.6 7.0 9.6 95 100 A G T 3 S+ 0 0 14 1,-0.3 -55,-2.5 -56,-0.1 2,-0.4 0.681 84.3 144.1 72.8 18.6 38.3 6.2 6.6 96 101 A V E < - D 0 39A 14 -3,-1.1 -57,-0.3 -57,-0.3 -1,-0.3 -0.761 31.8-172.1 -90.0 128.0 37.6 2.6 7.6 97 102 A Q E - 0 0 113 -59,-2.8 2,-0.3 -2,-0.4 -58,-0.2 0.881 67.9 -32.5 -76.7 -56.4 34.0 1.4 6.9 98 103 A F E - D 0 38A 22 -60,-1.8 -60,-2.6 2,-0.0 2,-0.5 -0.983 45.4-134.0-157.3 160.6 34.5 -1.9 8.7 99 104 A I E -bD 16 37A 0 -84,-3.1 -82,-2.0 -2,-0.3 2,-0.2 -0.985 30.1-179.2-118.3 120.5 36.9 -4.7 9.6 100 105 A Q E - D 0 36A 10 -64,-2.4 -64,-2.4 -2,-0.5 2,-0.3 -0.704 34.1 -94.6-107.8 161.3 35.7 -8.3 9.2 101 106 A E E - 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