==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 26-MAY-95 1SGQ . COMPND 2 MOLECULE: STREPTOMYCES GRISEUS PROTEINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; . AUTHOR K.HUANG,M.N.G.JAMES . 236 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9732.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 37.3 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 . 4 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 . 15 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 1 0 0 0 1 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 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 5 4 2 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 2 0 0 0 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 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 16 E I 0 0 25 0, 0.0 76,-1.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 145.8 -8.6 23.8 21.5 2 17 E S > - 0 0 9 74,-0.1 3,-2.3 76,-0.1 14,-0.3 -0.827 360.0 -50.5-138.0 178.4 -7.9 26.8 23.7 3 18 E G B 3 S+a 80 0A 0 76,-2.5 78,-0.5 74,-0.3 14,-0.2 -0.316 120.5 25.9 -57.9 129.5 -5.4 28.4 25.9 4 19 E G T 3 S+ 0 0 1 12,-2.4 -1,-0.3 1,-0.4 101,-0.2 0.175 90.4 128.5 104.2 -15.3 -3.8 26.1 28.3 5 29 E D < - 0 0 45 -3,-2.3 11,-2.9 1,-0.1 -1,-0.4 -0.388 66.5 -92.4 -75.2 154.3 -4.4 22.9 26.3 6 30 E A E -C 15 0B 24 9,-0.2 2,-0.3 96,-0.2 9,-0.2 -0.286 38.5-172.3 -63.3 144.2 -1.6 20.4 25.5 7 31 E I E -C 14 0B 0 7,-2.1 7,-2.9 -2,-0.1 2,-0.4 -0.995 7.5-154.9-132.7 144.2 0.3 20.7 22.3 8 32 E Y E +CD 13 42B 41 34,-2.4 34,-3.2 -2,-0.3 5,-0.2 -0.951 12.8 176.9-130.5 133.8 2.9 18.1 21.1 9 33 E S - 0 0 2 3,-2.2 32,-0.1 -2,-0.4 29,-0.1 -0.409 53.2 -77.1-114.1-163.7 5.7 18.5 18.9 10 34 E S S S+ 0 0 84 30,-0.4 28,-0.1 1,-0.2 31,-0.1 0.837 126.8 33.2 -67.9 -33.5 8.3 16.0 17.8 11 39 E T S S- 0 0 62 23,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.720 121.7 -37.3-101.6 -20.9 10.1 16.2 20.9 12 40 E G - 0 0 11 22,-0.1 -3,-2.2 190,-0.1 2,-0.4 -0.912 64.0 -67.8-175.6-159.1 7.7 16.8 23.8 13 41 E R E +CE 8 201B 33 188,-1.7 188,-2.3 -2,-0.3 -5,-0.2 -0.944 39.4 161.5-125.7 136.7 4.7 18.5 25.1 14 42 E a E -C 7 0B 3 -7,-2.9 -7,-2.1 -2,-0.4 2,-0.3 -0.575 37.4-102.3-129.5-163.7 4.0 22.1 25.8 15 43 E S E -C 6 0B 0 126,-2.4 16,-0.4 -9,-0.2 -9,-0.2 -0.953 30.0-109.5-126.1 149.9 0.8 24.1 26.3 16 44 E L - 0 0 0 -11,-2.9 -12,-2.4 -2,-0.3 14,-0.2 -0.557 27.6-162.0 -71.4 139.2 -1.0 26.4 23.8 17 45 E G - 0 0 0 12,-3.6 2,-0.3 1,-0.3 13,-0.2 0.921 59.0 -26.6 -90.1 -73.3 -0.7 30.1 24.9 18 46 E F E -F 29 0B 4 11,-0.6 11,-2.5 -15,-0.1 2,-0.3 -0.993 54.7-121.3-138.4 147.5 -3.4 32.0 23.0 19 47 E N E +F 28 0B 3 58,-0.3 166,-0.6 -2,-0.3 2,-0.3 -0.649 45.2 171.0 -80.1 133.1 -5.2 31.6 19.7 20 48 E V E -FG 27 184B 0 7,-2.8 7,-2.6 -2,-0.3 2,-0.3 -0.930 14.1-157.6-139.9 164.0 -4.5 34.7 17.6 21 48AE R E -FG 26 183B 95 162,-2.6 162,-2.0 -2,-0.3 2,-0.4 -0.985 17.1-157.2-148.8 164.3 -5.1 35.8 14.1 22 48BE S E > S-F 25 0B 53 3,-3.4 3,-3.7 -2,-0.3 2,-0.1 -0.977 76.4 -42.5-139.0 118.4 -4.1 38.1 11.3 23 48CE G T 3 S- 0 0 64 -2,-0.4 0, 0.0 1,-0.3 0, 0.0 -0.418 126.1 -26.5 63.3-125.9 -6.7 38.7 8.7 24 48DE S T 3 S+ 0 0 110 -2,-0.1 2,-0.6 -3,-0.1 -1,-0.3 0.211 115.9 108.5 -99.8 8.8 -8.2 35.4 8.1 25 49 E T E < -F 22 0B 55 -3,-3.7 -3,-3.4 43,-0.0 2,-0.3 -0.891 55.5-154.4-102.1 124.4 -5.0 33.5 9.2 26 50 E Y E +F 21 0B 79 -2,-0.6 43,-2.1 -5,-0.2 2,-0.3 -0.678 21.8 159.5 -91.6 136.3 -5.2 31.7 12.5 27 51 E Y E -FH 20 68B 47 -7,-2.6 -7,-2.8 -2,-0.3 2,-0.4 -0.912 27.3-134.5-144.1 170.4 -2.2 31.0 14.6 28 52 E F E -FH 19 67B 0 39,-1.9 39,-2.5 -2,-0.3 2,-0.3 -0.989 13.2-139.4-133.5 143.6 -1.4 30.1 18.1 29 53 E L E +FH 18 66B 0 -11,-2.5 -12,-3.6 -2,-0.4 -11,-0.6 -0.764 31.5 152.1 -98.0 149.9 1.3 31.5 20.3 30 54 E T E - H 0 65B 0 35,-1.8 35,-1.8 -2,-0.3 112,-0.2 -0.844 52.1 -50.3-153.0-173.4 3.4 29.3 22.6 31 55 E A > - 0 0 0 -16,-0.4 4,-1.7 -2,-0.3 3,-0.5 -0.382 38.0-135.3 -68.7 144.0 6.9 29.4 24.1 32 56 E G H > S+ 0 0 0 26,-0.3 4,-1.9 1,-0.2 27,-0.2 0.858 107.0 59.8 -64.5 -37.9 9.9 30.0 21.8 33 57 E H H 4 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.2 26,-0.1 0.819 107.9 46.6 -62.8 -20.9 11.8 27.3 23.6 34 58 E a H 4 S+ 0 0 8 -3,-0.5 -2,-0.2 1,-0.2 -1,-0.2 0.876 114.6 45.8 -86.7 -36.4 9.0 24.9 22.5 35 59 E T H >< S+ 0 0 2 -4,-1.7 3,-2.4 2,-0.1 -2,-0.2 0.707 85.9 108.1 -76.0 -22.0 8.9 26.1 18.9 36 60 E D T 3< S- 0 0 102 -4,-1.9 3,-0.1 1,-0.3 29,-0.0 -0.329 99.9 -5.7 -62.1 121.7 12.7 26.1 18.6 37 62 E G T 3 S+ 0 0 74 1,-0.2 2,-0.4 -2,-0.2 -1,-0.3 0.802 107.4 116.3 65.1 21.3 13.5 23.2 16.3 38 63 E A < + 0 0 8 -3,-2.4 -1,-0.2 1,-0.2 16,-0.1 -0.934 33.8 175.2-114.9 150.5 9.9 21.9 16.0 39 64 E T + 0 0 100 1,-0.4 15,-2.7 -2,-0.4 2,-0.3 0.752 61.4 34.0-116.2 -58.1 8.1 21.9 12.8 40 65 E T E - I 0 53B 38 13,-0.2 -1,-0.4 27,-0.1 2,-0.4 -0.768 63.9-156.5-105.0 145.2 4.8 20.3 13.1 41 66 E W E - I 0 52B 0 11,-2.6 10,-3.2 -2,-0.3 11,-1.4 -0.974 5.6-164.3-120.4 141.5 2.5 20.3 16.1 42 67 E W E -DI 8 50B 46 -34,-3.2 -34,-2.4 -2,-0.4 8,-0.3 -0.856 24.5-134.0-122.2 158.9 -0.3 17.9 17.1 43 68 E A S S+ 0 0 29 6,-3.2 2,-0.3 -2,-0.3 7,-0.1 0.619 85.7 35.8 -83.0 -14.0 -3.2 18.0 19.5 44 78 E N S > S- 0 0 44 5,-0.5 3,-2.3 -36,-0.1 4,-0.1 -0.959 81.9-108.4-143.0 164.5 -2.6 14.6 21.1 45 79 E S T 3 S+ 0 0 76 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.805 115.5 58.9 -58.2 -35.8 0.1 12.2 22.2 46 80 E A T 3 S- 0 0 65 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.568 104.8-130.8 -70.4 -9.2 -0.7 9.8 19.4 47 81 E R < + 0 0 88 -3,-2.3 -2,-0.1 2,-0.1 3,-0.1 0.885 69.1 127.0 60.6 38.4 0.1 12.6 16.9 48 82 E T + 0 0 99 1,-0.2 2,-0.6 -4,-0.1 -3,-0.1 0.875 56.0 57.0 -98.7 -27.8 -3.0 11.8 15.1 49 83 E T S S- 0 0 55 -5,-0.1 -6,-3.2 22,-0.0 -5,-0.5 -0.917 77.0-149.4-105.0 113.7 -4.7 15.3 15.0 50 84 E V E -I 42 0B 55 -2,-0.6 -8,-0.3 -8,-0.3 3,-0.1 -0.533 18.5-178.4 -80.0 148.3 -2.5 17.8 13.4 51 85 E L E - 0 0 0 -10,-3.2 19,-2.4 1,-0.4 20,-1.4 0.696 49.8 -87.9-114.1 -51.2 -2.7 21.4 14.4 52 86 E G E -IJ 41 69B 0 -11,-1.4 -11,-2.6 17,-0.3 -1,-0.4 -0.974 42.0 -66.8 168.0-163.7 -0.2 23.1 12.1 53 87 E T E -IJ 40 68B 40 15,-1.6 15,-3.2 -2,-0.3 -13,-0.2 -0.932 47.6 -93.9-126.4 151.4 3.4 24.1 11.6 54 88 E T E + J 0 67B 35 -15,-2.7 13,-0.3 -2,-0.4 3,-0.1 -0.345 34.5 176.2 -58.2 131.5 5.8 26.6 13.2 55 89 E S E + 0 0 58 11,-2.5 2,-0.3 1,-0.4 12,-0.2 0.562 68.2 3.4-107.9 -23.3 5.9 30.1 11.5 56 90 E G E - J 0 66B 14 10,-1.6 10,-2.3 2,-0.0 -1,-0.4 -0.975 54.1-172.8-166.2 156.2 8.3 31.7 13.9 57 91 E S E - J 0 65B 51 -2,-0.3 2,-0.4 8,-0.3 8,-0.3 -0.958 1.0-176.3-155.6 130.7 10.4 31.1 16.9 58 93 E S E + J 0 64B 25 6,-2.9 6,-2.1 -2,-0.3 -26,-0.3 -0.878 23.8 161.5-134.4 98.1 12.3 33.5 19.1 59 94 E F + 0 0 29 -2,-0.4 2,-0.2 4,-0.2 4,-0.1 -0.866 46.6 28.7-167.2 139.4 14.4 32.0 21.9 60 99AE P S S+ 0 0 38 0, 0.0 2,-2.1 0, 0.0 66,-0.2 0.537 122.5 33.1 -75.0-162.9 16.7 32.7 23.8 61 100 E N B S+k 126 0C 91 64,-2.6 66,-2.6 -2,-0.2 2,-0.2 -0.491 135.9 22.3 85.7 -62.7 16.6 36.6 24.3 62 101 E N S S- 0 0 40 -2,-2.1 2,-0.1 64,-0.2 66,-0.1 -0.550 78.2-141.3-111.9-172.3 12.9 36.4 24.1 63 102 E D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.1 108,-0.2 -0.552 57.0 105.7-151.8 70.8 10.7 33.3 24.7 64 103 E Y E + J 0 58B 19 -6,-2.1 -6,-2.9 -33,-0.3 2,-0.3 -0.981 32.1 171.6-145.4 153.7 7.9 33.3 22.1 65 104 E G E -HJ 30 57B 0 -35,-1.8 -35,-1.8 -2,-0.3 2,-0.4 -0.945 18.3-143.6-152.4 164.6 7.0 31.3 18.9 66 105 E I E -HJ 29 56B 4 -10,-2.3 -11,-2.5 -2,-0.3 -10,-1.6 -0.980 4.8-156.7-139.7 145.4 4.0 31.1 16.7 67 106 E V E -HJ 28 54B 0 -39,-2.5 -39,-1.9 -2,-0.4 2,-0.5 -0.977 15.9-135.3-122.1 129.4 2.4 28.2 14.8 68 107 E R E -HJ 27 53B 94 -15,-3.2 -15,-1.6 -2,-0.4 -41,-0.2 -0.748 25.5-119.6 -87.9 133.8 0.2 28.6 11.8 69 108 E Y E + J 0 52B 22 -43,-2.1 -17,-0.3 -2,-0.5 -43,-0.2 -0.476 36.6 167.9 -71.7 132.5 -2.9 26.5 11.9 70 109 E T + 0 0 69 -19,-2.4 2,-0.7 -2,-0.2 -18,-0.2 0.271 53.2 94.8-121.3 -1.3 -3.2 24.0 9.0 71 110 E N - 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