==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-APR-07 2PFE . COMPND 2 MOLECULE: ALKALINE SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOBIFIDA FUSCA; . AUTHOR B.A.KELCH,D.A.AGARD . 372 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14659.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 40.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 2.7 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 . 22 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 0 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 0 RESIDUES PER ALPHA HELIX . 4 0 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 PARALLEL BRIDGES PER LADDER . 2 6 4 6 2 6 0 2 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 4 0 0 2 0 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 15 A A 0 0 90 0, 0.0 69,-2.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 164.9 54.0 24.2 49.1 2 15BA A E -a 70 0A 52 67,-0.2 2,-0.7 1,-0.1 69,-0.2 -0.474 360.0-129.5 -68.8 135.9 53.0 20.6 49.6 3 16 A I E +a 71 0A 2 67,-3.4 69,-0.7 -2,-0.2 71,-0.5 -0.831 35.9 179.4 -84.0 118.2 49.5 19.6 48.6 4 17 A I E > - 0 0 27 -2,-0.7 3,-2.0 67,-0.1 14,-0.3 -0.976 31.1-112.9-129.9 127.8 48.1 17.8 51.6 5 18 A G E 3 S+a 75 0A 0 69,-2.7 71,-3.3 -2,-0.4 14,-0.2 -0.308 101.7 28.5 -60.0 138.3 44.6 16.3 51.9 6 19 A G T 3 S+ 0 0 0 12,-3.2 -1,-0.2 1,-0.4 99,-0.2 0.223 91.8 118.9 95.6 -14.3 42.5 18.1 54.5 7 31 A N < - 0 0 43 -3,-2.0 11,-3.3 11,-0.1 -1,-0.4 -0.540 67.5-100.0 -82.7 153.4 44.2 21.4 54.1 8 32 A P E -C 17 0B 33 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.294 31.8-174.4 -72.8 154.1 42.2 24.4 52.9 9 33 A Y E -C 16 0B 2 7,-2.3 7,-2.2 2,-0.0 2,-0.3 -0.968 15.9-139.2-139.5 157.1 42.0 26.0 49.4 10 34 A Y E +CD 15 44B 85 34,-2.8 34,-3.0 -2,-0.3 2,-0.3 -0.840 23.6 167.7-125.9 151.4 40.2 29.2 48.5 11 35 A F E > -C 14 0B 22 3,-2.0 3,-2.7 -2,-0.3 32,-0.1 -0.863 65.2 -49.5-160.3 120.6 38.0 30.7 45.7 12 36 A G T 3 S- 0 0 88 -2,-0.3 -1,-0.1 1,-0.3 32,-0.0 -0.281 125.2 -10.8 53.0-123.5 36.1 34.0 45.9 13 39 A N T 3 S+ 0 0 146 -3,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.395 122.3 86.7 -85.0 1.8 34.1 34.1 49.1 14 40 A Y E < -C 11 0B 148 -3,-2.7 -3,-2.0 22,-0.1 2,-0.4 -0.660 52.1-159.8-122.6 161.9 34.7 30.4 49.9 15 41 A R E +C 10 0B 102 -2,-0.2 123,-0.3 -5,-0.2 2,-0.3 -0.992 16.8 168.9-130.1 132.0 36.9 27.7 51.5 16 42 A a E -C 9 0B 7 -7,-2.2 -7,-2.3 -2,-0.4 2,-0.4 -0.821 33.3-108.1-126.8 178.5 36.9 24.0 50.7 17 43 A S E -C 8 0B 0 123,-3.4 16,-0.3 -2,-0.3 2,-0.1 -0.910 29.7-111.4-111.8 135.4 39.4 21.2 51.8 18 44 A I - 0 0 5 -11,-3.3 -12,-3.2 -2,-0.4 14,-0.2 -0.414 28.9-163.1 -55.6 132.2 41.8 19.5 49.5 19 44AA G - 0 0 0 12,-1.9 2,-0.3 123,-0.3 13,-0.2 0.915 54.9 -29.3 -79.4 -88.0 40.8 15.8 49.0 20 45 A F E -E 31 0C 4 11,-0.6 11,-2.8 -15,-0.1 -1,-0.2 -0.999 61.6-107.1-137.0 136.6 43.7 13.8 47.6 21 46 A S E -E 30 0C 2 51,-0.5 163,-2.1 -2,-0.3 2,-0.3 -0.382 46.7-179.7 -54.7 139.0 46.7 14.6 45.3 22 47 A V E -EF 29 183C 0 7,-2.7 7,-2.2 161,-0.2 2,-0.3 -0.915 20.8-144.1-137.4 163.5 46.2 13.2 41.8 23 48 A R E -EF 28 182C 115 159,-2.4 159,-2.8 -2,-0.3 2,-0.4 -0.949 4.9-167.8-122.5 151.4 47.9 13.0 38.4 24 48AA Q E > S-E 27 0C 62 3,-2.4 3,-2.6 -2,-0.3 2,-0.3 -0.880 70.2 -62.2-135.0 102.1 46.5 13.1 34.9 25 48BA G T 3 S- 0 0 67 -2,-0.4 -1,-0.1 1,-0.3 157,-0.0 -0.432 122.6 -14.5 54.7-114.7 49.3 12.1 32.6 26 48CA S T 3 S+ 0 0 130 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.589 122.1 92.5 -90.3 -14.5 51.9 14.9 33.2 27 49 A Q E < -E 24 0C 19 -3,-2.6 -3,-2.4 37,-0.0 2,-0.3 -0.444 59.4-157.0 -79.6 155.2 49.4 17.2 35.0 28 50 A T E +E 23 0C 33 37,-0.3 37,-1.8 -5,-0.2 2,-0.3 -0.893 28.1 120.7-129.5 161.8 49.0 17.3 38.7 29 51 A G E -EG 22 64C 0 -7,-2.2 -7,-2.7 -2,-0.3 2,-0.3 -0.934 48.0 -85.7 176.8-157.4 46.2 18.4 41.0 30 52 A F E -EG 21 63C 0 33,-2.1 33,-2.6 -9,-0.3 -9,-0.3 -0.999 26.2-118.7-146.0 143.8 43.8 17.2 43.7 31 53 A A E +EG 20 62C 0 -11,-2.8 -12,-1.9 -2,-0.3 -11,-0.6 -0.501 43.8 153.9 -70.0 151.4 40.4 15.5 43.9 32 54 A T E - G 0 61C 2 29,-2.5 29,-1.9 -13,-0.2 2,-0.3 -0.864 47.3 -61.3-160.3-176.2 37.7 17.5 45.6 33 55 A A > - 0 0 1 -16,-0.3 3,-1.2 -2,-0.3 27,-0.3 -0.644 37.5-134.0 -80.7 140.3 33.9 17.8 45.8 34 56 A G G > S+ 0 0 2 20,-0.3 3,-1.5 -2,-0.3 21,-0.2 0.840 102.9 63.5 -58.7 -35.8 32.1 19.0 42.6 35 57 A H G 3 S+ 0 0 65 1,-0.3 -1,-0.2 19,-0.2 3,-0.2 0.633 82.9 77.4 -71.7 -13.7 30.1 21.5 44.5 36 58 A a G < S- 0 0 7 -3,-1.2 -1,-0.3 1,-0.3 2,-0.2 0.756 117.3 -28.2 -66.9 -19.1 33.2 23.5 45.5 37 59 A G < - 0 0 14 -3,-1.5 -1,-0.3 -4,-0.3 3,-0.1 -0.785 63.3-109.9 167.8 143.6 33.3 25.0 42.0 38 59AA S > - 0 0 81 -2,-0.2 3,-2.2 1,-0.2 12,-0.3 -0.343 60.3 -63.1 -84.0 166.5 32.3 24.3 38.4 39 59BA T T 3 S+ 0 0 87 14,-0.3 12,-0.2 1,-0.3 -1,-0.2 -0.190 124.3 24.4 -52.1 128.7 34.8 23.6 35.6 40 60 A G T 3 S+ 0 0 50 10,-3.3 -1,-0.3 1,-0.3 2,-0.2 0.260 82.2 145.3 98.3 -11.6 37.1 26.6 35.0 41 61 A T < - 0 0 37 -3,-2.2 9,-2.8 9,-0.2 -1,-0.3 -0.413 47.6-130.0 -59.4 126.6 36.8 28.1 38.5 42 62 A R E -H 49 0C 72 7,-0.2 2,-0.3 -2,-0.2 7,-0.2 -0.604 27.5-169.3 -76.8 137.8 40.0 29.8 39.6 43 64 A V E > -H 48 0C 11 5,-2.6 5,-1.9 -2,-0.3 2,-0.3 -0.878 6.6-153.6-124.3 160.3 41.3 28.7 43.0 44 65 A S B 5 +D 10 0B 54 -34,-3.0 -34,-2.8 -2,-0.3 3,-0.2 -0.916 62.0 56.5-133.0 160.5 44.1 30.1 45.3 45 66 A S T 5S+ 0 0 77 -2,-0.3 -1,-0.2 -36,-0.2 2,-0.1 0.942 129.3 29.7 44.1 68.9 46.3 28.6 48.0 46 67 A P T 5S- 0 0 6 0, 0.0 2,-0.2 0, 0.0 -36,-0.1 0.469 110.2-129.2 -82.3 154.6 47.2 26.6 46.0 47 68 A S T 5 + 0 0 64 -3,-0.2 19,-0.9 -2,-0.1 2,-0.3 -0.458 56.2 121.9 -60.2 129.3 46.9 28.4 42.6 48 85 A G E < -HI 43 65C 7 -5,-1.9 -5,-2.6 17,-0.2 2,-0.3 -0.968 52.8-117.2-170.6-177.2 44.8 26.2 40.3 49 87 A T E -HI 42 64C 68 15,-2.0 15,-2.9 -2,-0.3 2,-0.7 -0.995 36.0-105.3-138.6 142.5 41.8 25.9 38.2 50 88 A V E - I 0 63C 7 -9,-2.8 -10,-3.3 -2,-0.3 13,-0.3 -0.571 36.8-176.0 -67.6 111.3 38.9 23.4 38.5 51 88AA A E + 0 0 28 11,-1.7 2,-0.3 -2,-0.7 12,-0.2 0.745 66.4 5.7 -86.0 -26.6 39.7 21.0 35.7 52 89 A G E + I 0 62C 4 10,-1.7 10,-2.5 -3,-0.1 -1,-0.3 -0.968 61.6 173.0-156.2 146.0 36.5 18.9 36.1 53 90 A S E - I 0 61C 26 -2,-0.3 2,-0.5 8,-0.3 -14,-0.3 -0.898 10.4-173.9-158.9 122.6 33.4 19.1 38.2 54 91 A Y E + I 0 60C 32 6,-3.4 6,-2.1 -2,-0.3 -20,-0.3 -0.956 26.7 172.0-117.4 105.3 30.2 17.0 38.1 55 94 A F + 0 0 34 -2,-0.5 2,-0.2 4,-0.2 4,-0.1 -0.854 48.6 24.0-166.3 132.0 27.6 18.5 40.5 56 95 A P S S+ 0 0 3 0, 0.0 2,-1.7 0, 0.0 69,-0.2 0.481 121.3 38.2 -74.9-157.2 24.7 17.9 41.1 57 100 A G B S+j 125 0D 0 67,-2.6 69,-2.9 -2,-0.2 2,-0.2 -0.460 136.0 15.8 82.9 -64.9 23.9 14.3 40.1 58 101 A R S S- 0 0 72 -2,-1.7 69,-0.1 67,-0.2 70,-0.0 -0.603 76.5-137.3-113.8-174.0 27.3 13.3 41.4 59 102 A D + 0 0 0 -2,-0.2 2,-0.4 -4,-0.1 111,-0.2 -0.425 55.3 123.1-144.4 67.0 29.5 15.4 43.7 60 103 A M E + I 0 54C 1 -6,-2.1 -6,-3.4 -27,-0.3 2,-0.3 -0.969 22.4 143.8-136.0 143.7 33.0 15.0 42.2 61 104 A G E -GI 32 53C 1 -29,-1.9 -29,-2.5 -2,-0.4 2,-0.3 -0.964 25.3-144.5-163.5 169.1 35.7 17.3 40.9 62 105 A W E -GI 31 52C 4 -10,-2.5 -11,-1.7 -2,-0.3 -10,-1.7 -0.986 9.4-142.0-149.1 153.6 39.4 18.0 40.6 63 106 A V E -GI 30 50C 0 -33,-2.6 -33,-2.1 -2,-0.3 2,-0.5 -0.956 13.1-142.5-112.8 125.7 41.6 21.0 40.6 64 107 A R E -GI 29 49C 102 -15,-2.9 -15,-2.0 -2,-0.5 -35,-0.3 -0.799 24.4-157.9 -86.4 127.9 44.7 21.3 38.3 65 108 A I E - I 0 48C 13 -37,-1.8 -37,-0.3 -2,-0.5 -17,-0.2 -0.357 8.2-119.1 -97.7 179.0 47.5 23.0 40.2 66 109 A T > - 0 0 63 -19,-0.9 3,-1.6 -2,-0.1 -1,-0.1 -0.526 37.8 -90.2-110.6 179.3 50.7 24.9 38.9 67 110 A S T 3 S+ 0 0 124 1,-0.3 -2,-0.0 -2,-0.2 -1,-0.0 0.649 114.9 79.0 -64.0 -16.6 54.4 24.3 39.3 68 111 A A T 3 S+ 0 0 64 -21,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.597 97.1 46.5 -69.2 -11.7 54.2 26.5 42.4 69 112 A D S < S- 0 0 25 -3,-1.6 2,-0.4 -22,-0.1 -67,-0.2 -0.918 73.4-140.7-134.3 160.5 52.8 23.6 44.4 70 113 A T E -a 2 0A 90 -69,-2.5 -67,-3.4 -2,-0.3 2,-0.1 -0.973 14.7-125.7-130.6 130.2 53.7 19.9 44.8 71 114 A V E +a 3 0A 19 -2,-0.4 -67,-0.1 -69,-0.2 -41,-0.1 -0.378 29.2 180.0 -69.2 142.8 51.6 16.7 45.1 72 119 A T E - 0 0 21 -69,-0.7 -51,-0.5 2,-0.2 112,-0.2 -0.956 38.7-124.9-135.2 156.8 52.1 14.4 48.1 73 120 A P E S+ 0 0 35 0, 0.0 12,-3.2 0, 0.0 2,-0.3 -0.030 76.1 120.9 -86.0 34.7 50.4 11.1 49.1 74 120AA L E - B 0 84A 42 -71,-0.5 -69,-2.7 10,-0.2 2,-0.4 -0.714 46.4-167.0-110.0 148.8 49.7 12.8 52.4 75 120BA V E -aB 5 83A 1 8,-2.1 8,-2.4 -2,-0.3 2,-0.4 -0.988 33.4-112.4-125.1 139.8 46.6 13.6 54.5 76 120CA N E - 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