==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (METALLOPROTEINASE) 08-FEB-82 5TLN . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR B.W.MATTHEWS,M.A.HOLMES . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12698.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 11.1 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 19 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.8 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 1 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 0 1 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 5 1 1 0 0 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 . 2 0 0 1 1 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 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 I 0 0 90 0, 0.0 2,-0.6 0, 0.0 23,-0.1 0.000 360.0 360.0 360.0 148.8 33.8 41.1 -0.3 2 2 A T + 0 0 139 21,-0.1 2,-0.3 23,-0.0 21,-0.0 -0.750 360.0 102.5 -87.5 122.6 33.3 44.8 0.4 3 3 A G - 0 0 41 -2,-0.6 2,-0.4 22,-0.0 22,-0.2 -0.969 69.2 -54.7-173.3-169.7 34.1 45.7 4.1 4 4 A T E -A 24 0A 81 20,-3.4 20,-2.6 -2,-0.3 2,-0.3 -0.663 47.8-122.0 -91.0 138.8 36.5 47.2 6.7 5 5 A S E +A 23 0A 70 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.582 46.9 152.9 -77.1 137.1 40.1 45.9 6.9 6 6 A T E -A 22 0A 43 16,-1.7 16,-2.3 -2,-0.3 2,-0.4 -0.763 39.1-114.3-142.9-175.0 40.9 44.6 10.5 7 7 A V E -A 21 0A 85 14,-0.2 14,-0.3 -2,-0.2 2,-0.2 -0.993 27.1-174.5-131.1 132.0 43.2 42.0 12.1 8 8 A G E -A 20 0A 5 12,-4.6 12,-1.6 -2,-0.4 2,-0.3 -0.558 17.8-129.1-120.8-173.3 42.2 38.7 13.9 9 9 A V E +Ab 19 61A 29 51,-1.6 53,-2.2 10,-0.3 2,-0.3 -0.990 30.2 161.2-128.4 142.3 44.1 36.0 15.8 10 10 A G E -Ab 18 62A 0 8,-3.6 8,-2.3 -2,-0.3 2,-0.5 -0.922 37.0-112.0-151.7 176.8 44.0 32.2 15.3 11 11 A R E -A 17 0A 107 51,-1.9 6,-0.3 -2,-0.3 60,-0.2 -0.955 33.6-135.9-113.5 136.8 46.0 29.1 16.1 12 12 A G > - 0 0 3 4,-3.8 3,-1.5 -2,-0.5 56,-0.2 -0.056 34.8 -84.3 -85.5-175.8 47.7 27.3 13.3 13 13 A V T 3 S+ 0 0 29 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.838 130.3 48.3 -58.7 -38.2 48.0 23.6 12.5 14 14 A L T 3 S- 0 0 91 54,-0.1 -1,-0.3 121,-0.1 3,-0.1 0.380 125.5 -99.9 -83.9 -0.2 51.1 23.2 14.9 15 15 A G S < S+ 0 0 50 -3,-1.5 2,-0.4 1,-0.3 -2,-0.1 0.557 76.3 144.8 87.5 15.6 49.2 25.1 17.7 16 16 A D - 0 0 53 1,-0.1 -4,-3.8 -5,-0.0 -1,-0.3 -0.708 43.5-131.3 -89.0 137.4 51.0 28.4 17.0 17 17 A Q E +A 11 0A 127 -2,-0.4 2,-0.3 -6,-0.3 -6,-0.2 -0.605 33.7 155.2 -96.6 144.1 49.2 31.6 17.5 18 18 A K E -A 10 0A 16 -8,-2.3 -8,-3.6 -2,-0.3 2,-0.3 -0.971 38.5-111.6-164.2 163.2 49.1 34.4 15.0 19 19 A N E -A 9 0A 100 -10,-0.3 2,-0.3 -2,-0.3 -10,-0.3 -0.622 31.0-172.3 -95.4 144.5 47.4 37.4 13.6 20 20 A I E -A 8 0A 5 -12,-1.6 -12,-4.6 -2,-0.3 2,-0.4 -0.961 29.0-107.9-142.5 149.4 45.9 37.4 10.2 21 21 A N E +A 7 0A 38 -2,-0.3 -14,-0.2 -14,-0.3 2,-0.2 -0.574 47.6 168.2 -78.8 130.0 44.4 40.2 8.0 22 22 A T E -A 6 0A 1 -16,-2.3 -16,-1.7 -2,-0.4 2,-0.4 -0.752 27.9-123.4-135.1-178.3 40.6 39.9 7.7 23 23 A T E -AC 5 29A 0 6,-1.0 6,-3.9 -2,-0.2 2,-0.5 -0.999 14.6-141.1-140.6 130.7 37.6 41.9 6.5 24 24 A Y E +AC 4 28A 95 -20,-2.6 -20,-3.4 -2,-0.4 4,-0.2 -0.819 40.6 136.9-101.7 124.6 34.6 42.9 8.3 25 25 A S S S- 0 0 45 2,-2.1 2,-3.9 -2,-0.5 -2,-0.0 -0.580 95.4 -54.0-162.6 85.5 31.1 43.0 6.7 26 26 A T S S+ 0 0 117 -2,-0.1 2,-0.2 2,-0.0 -2,-0.1 -0.315 138.5 45.9 62.2 -49.0 28.6 41.5 9.4 27 27 A Y S S- 0 0 113 -2,-3.9 -2,-2.1 -4,-0.1 2,-0.6 -0.590 95.8-111.8-109.6 174.7 31.0 38.5 9.5 28 28 A Y E -CD 24 57A 52 29,-3.5 29,-2.9 -4,-0.2 2,-0.3 -0.947 40.3-153.8-106.1 120.5 34.7 38.5 9.8 29 29 A Y E -CD 23 56A 39 -6,-3.9 2,-2.2 -2,-0.6 -6,-1.0 -0.688 26.5-123.9-100.7 142.2 36.1 37.2 6.5 30 30 A L S S+ 0 0 0 25,-2.8 11,-2.0 -2,-0.3 2,-0.4 -0.463 72.4 126.5 -79.0 71.2 39.4 35.4 5.7 31 31 A Q E -E 40 0B 8 -2,-2.2 2,-0.6 9,-0.2 9,-0.3 -0.977 45.5-159.7-129.8 110.7 40.0 38.2 3.0 32 32 A D E +E 39 0B 2 7,-3.3 7,-1.2 -2,-0.4 3,-0.3 -0.853 11.3 179.9-104.1 119.0 43.4 40.2 3.2 33 33 A N + 0 0 59 -2,-0.6 -1,-0.1 -11,-0.3 3,-0.1 0.419 66.3 78.6 -94.7 -6.8 43.3 43.5 1.4 34 34 A T S S+ 0 0 90 1,-0.2 2,-0.6 5,-0.1 -1,-0.2 0.647 84.7 66.7 -82.6 -7.0 46.8 44.6 2.2 35 35 A R S > S- 0 0 48 -3,-0.3 3,-2.4 4,-0.1 -1,-0.2 -0.943 111.6 -67.4-124.1 117.1 48.4 42.5 -0.5 36 36 A G T 3 S- 0 0 26 -2,-0.6 62,-0.1 1,-0.3 63,-0.1 -0.125 111.4 -19.0 46.8-134.1 47.8 43.2 -3.9 37 37 A D T 3 S- 0 0 112 60,-1.7 -1,-0.3 1,-0.3 62,-0.2 0.392 118.6 -94.8 -84.2 8.0 44.2 42.6 -5.0 38 38 A G < - 0 0 1 -3,-2.4 62,-1.6 60,-0.2 2,-0.4 -0.033 23.6 -95.2 100.4 164.7 44.0 40.4 -1.9 39 39 A I E -Ef 32 100B 0 -7,-1.2 -7,-3.3 60,-0.2 2,-0.4 -0.967 36.0-169.5-115.9 124.2 44.3 36.9 -0.4 40 40 A F E -Ef 31 101B 21 60,-2.2 62,-1.1 -2,-0.4 2,-0.4 -0.968 4.3-160.4-115.9 128.7 41.0 35.0 -0.0 41 41 A T E - f 0 102B 0 -11,-2.0 14,-4.1 -2,-0.4 2,-0.3 -0.964 11.8-160.9-121.8 125.0 40.6 31.7 1.9 42 42 A Y E -Gf 54 103B 25 60,-3.5 62,-2.3 -2,-0.4 2,-0.6 -0.815 20.3-130.9-114.9 155.9 37.8 29.3 1.4 43 43 A D E -Gf 53 104B 23 10,-2.5 10,-3.0 -2,-0.3 62,-0.2 -0.906 15.7-177.3-100.3 109.0 36.1 26.5 3.1 44 44 A A > - 0 0 3 60,-2.4 3,-2.3 -2,-0.6 5,-0.3 0.482 30.6-144.5 -87.2 -3.7 35.7 23.5 0.7 45 45 A K T 3 - 0 0 106 1,-0.3 61,-0.2 59,-0.2 60,-0.1 0.638 61.9 -58.9 41.7 42.3 33.7 21.7 3.7 46 46 A Y T 3 S+ 0 0 103 59,-3.4 -1,-0.3 1,-0.3 2,-0.2 0.606 112.8 113.0 70.7 20.7 35.0 18.3 2.9 47 47 A R S < S- 0 0 173 -3,-2.3 60,-2.0 58,-0.4 -1,-0.3 -0.578 72.0-126.5-113.0-179.9 33.7 18.3 -0.7 48 48 A T S S+ 0 0 81 -2,-0.2 2,-0.5 58,-0.2 -3,-0.1 0.161 75.3 113.6-108.9 -1.3 35.6 18.4 -4.0 49 49 A T - 0 0 99 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.753 67.7-105.1 -81.3 115.5 33.7 21.4 -5.3 50 50 A L S S- 0 0 56 -2,-0.5 -2,-0.1 1,-0.2 71,-0.0 -0.718 77.5 -5.9-107.9 155.1 35.8 24.5 -5.6 51 51 A P S S- 0 0 47 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.933 82.4-173.5 -73.3 -26.1 36.5 27.2 -4.3 52 52 A G - 0 0 34 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.3 -0.875 47.0 -16.0 103.3-131.0 33.7 26.5 -1.9 53 53 A S E -G 43 0B 50 -10,-3.0 -10,-2.5 -2,-0.4 -8,-0.1 -0.955 67.2-110.8-109.8 140.0 32.6 29.3 0.6 54 54 A L E -G 42 0B 34 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.402 55.0 -96.2 -59.8 138.1 34.8 32.5 1.5 55 55 A W - 0 0 11 -14,-4.1 -25,-2.8 -25,-0.3 2,-0.4 -0.472 48.3-168.3 -64.1 122.4 35.7 31.7 5.1 56 56 A A E +D 29 0A 49 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.847 9.7 175.7-116.2 130.8 33.3 33.5 7.6 57 57 A D E -D 28 0A 19 -29,-2.9 -29,-3.5 -2,-0.4 5,-0.1 -0.982 25.1-144.7-130.2 141.8 33.8 33.9 11.3 58 58 A A S S+ 0 0 73 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.733 92.6 23.4 -83.8 -19.9 31.7 35.7 13.7 59 59 A D S S- 0 0 89 2,-0.4 -1,-0.2 -31,-0.1 3,-0.1 0.262 98.0-111.7-124.5 3.6 34.2 37.2 16.2 60 60 A N S S+ 0 0 18 1,-0.2 -51,-1.6 -32,-0.2 2,-0.5 0.672 82.4 117.8 74.6 12.7 37.6 37.4 14.4 61 61 A Q E -b 9 0A 95 -53,-0.2 -2,-0.4 -33,-0.1 -1,-0.2 -0.999 43.2-173.1-122.7 122.0 39.0 34.7 16.6 62 62 A F E +b 10 0A 0 -53,-2.2 -51,-1.9 -2,-0.5 9,-0.1 -0.717 40.2 125.8-113.4 60.1 40.1 31.5 14.7 63 63 A F + 0 0 69 -53,-0.3 2,-0.2 -2,-0.2 -1,-0.1 0.361 37.9 106.5-104.1 4.9 40.9 29.2 17.6 64 64 A A S >> S- 0 0 53 1,-0.2 3,-1.2 -3,-0.1 4,-0.8 -0.492 78.2-121.4 -80.7 152.8 38.7 26.1 16.8 65 65 A S G >4 S+ 0 0 112 1,-0.2 3,-0.8 -2,-0.2 -1,-0.2 0.914 114.4 60.5 -64.8 -33.9 40.5 23.1 15.4 66 66 A Y G 34 S+ 0 0 68 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.788 103.8 54.0 -59.2 -27.2 38.4 23.3 12.2 67 67 A D G X> S+ 0 0 15 -3,-1.2 4,-2.0 1,-0.1 3,-0.7 0.575 82.6 89.5 -73.5 -33.9 39.9 26.9 11.7 68 68 A A H S+ 0 0 6 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.819 112.7 51.4 -66.8 -28.8 44.2 25.0 8.2 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-1.9 2,-0.2 5,-0.3 0.851 109.2 52.6 -74.6 -38.8 42.4 28.1 7.1 71 71 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 -60,-0.2 5,-0.2 0.984 115.5 38.4 -55.2 -55.9 44.6 30.2 9.4 72 72 A D H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.857 114.8 53.0 -66.4 -44.9 48.0 28.8 8.1 73 73 A A H X S+ 0 0 0 -4,-2.1 4,-1.2 -5,-0.2 -1,-0.2 0.910 114.4 43.7 -57.7 -45.8 46.9 28.7 4.4 74 74 A H H X S+ 0 0 3 -4,-1.9 4,-1.1 -5,-0.2 -2,-0.2 0.929 120.0 39.6 -61.4 -54.9 45.9 32.4 4.6 75 75 A Y H X S+ 0 0 90 -4,-2.3 4,-1.7 -5,-0.3 -2,-0.2 0.929 112.0 52.3 -65.3 -48.8 48.9 33.6 6.5 76 76 A Y H X S+ 0 0 8 -4,-2.4 4,-1.4 2,-0.3 -1,-0.2 0.740 108.7 54.4 -65.8 -26.0 51.6 31.5 4.8 77 77 A A H X S+ 0 0 0 -4,-1.2 4,-1.7 2,-0.2 -1,-0.2 0.775 105.5 54.5 -73.0 -39.0 50.2 32.8 1.4 78 78 A G H X S+ 0 0 0 -4,-1.1 4,-1.6 1,-0.2 -2,-0.3 0.899 110.9 41.9 -64.5 -61.6 50.7 36.3 2.9 79 79 A V H X S+ 0 0 16 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.697 113.9 53.7 -63.6 -28.4 54.5 35.8 3.7 80 80 A T H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.3 5,-0.2 0.844 108.9 48.5 -64.9 -43.9 55.1 34.0 0.3 81 81 A Y H X S+ 0 0 9 -4,-1.7 4,-1.6 1,-0.2 5,-0.4 0.871 112.8 50.5 -64.7 -35.7 53.6 37.0 -1.5 82 82 A D H X S+ 0 0 40 -4,-1.6 4,-2.6 2,-0.2 -2,-0.3 0.920 106.5 51.4 -72.5 -39.3 55.8 39.1 0.6 83 83 A Y H X>S+ 0 0 11 -4,-2.0 4,-2.9 1,-0.2 5,-0.6 0.888 112.0 49.2 -59.4 -44.2 59.0 37.1 -0.2 84 84 A Y H X5S+ 0 0 2 -4,-2.1 6,-3.2 2,-0.2 4,-0.5 0.830 116.7 40.1 -61.2 -43.9 58.2 37.4 -3.9 85 85 A K H <5S+ 0 0 85 -4,-1.6 4,-0.3 4,-0.3 -1,-0.2 0.873 121.1 41.0 -75.6 -41.7 57.6 41.0 -3.8 86 86 A N H <5S+ 0 0 96 -4,-2.6 -2,-0.2 -5,-0.4 -3,-0.2 0.958 125.9 30.9 -79.9 -36.3 60.3 41.9 -1.5 87 87 A V H <5S+ 0 0 61 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.1 0.858 136.1 20.3 -86.9 -55.2 63.1 39.7 -2.8 88 88 A H S < - 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