==== 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 1SGR . 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) . 9628.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 65.7 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 . 16 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.2 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 26 0, 0.0 76,-1.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 142.6 -8.5 23.8 21.4 2 17 E S > - 0 0 9 74,-0.1 3,-2.3 76,-0.1 14,-0.3 -0.854 360.0 -50.6-139.6-176.2 -8.0 26.8 23.6 3 18 E G B 3 S+a 80 0A 0 76,-2.2 78,-0.5 74,-0.3 14,-0.2 -0.219 121.2 23.7 -55.7 128.4 -5.3 28.5 25.8 4 19 E G T 3 S+ 0 0 1 12,-3.5 -1,-0.3 1,-0.3 101,-0.2 0.221 89.3 127.4 99.1 -20.7 -3.7 26.1 28.3 5 29 E D < - 0 0 45 -3,-2.3 11,-2.3 1,-0.1 -1,-0.3 -0.331 67.7 -94.4 -72.1 158.8 -4.5 22.9 26.3 6 30 E A E -C 15 0B 24 9,-0.2 2,-0.4 96,-0.2 9,-0.3 -0.296 37.7-168.6 -72.7 151.7 -1.6 20.5 25.6 7 31 E I E -C 14 0B 0 7,-2.5 7,-2.6 -3,-0.1 2,-0.4 -0.998 6.4-152.0-134.8 142.3 0.3 20.7 22.3 8 32 E Y E +CD 13 42B 43 34,-2.5 34,-3.1 -2,-0.4 5,-0.2 -0.936 13.7 176.8-124.3 133.2 2.9 18.0 21.1 9 33 E S - 0 0 1 3,-2.5 32,-0.1 -2,-0.4 29,-0.1 -0.396 54.0 -82.8-114.6-164.3 5.8 18.5 18.8 10 34 E S S S+ 0 0 85 30,-0.3 3,-0.1 1,-0.2 31,-0.1 0.761 127.4 40.2 -77.4 -22.5 8.2 15.9 17.8 11 39 E T S S- 0 0 60 23,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.737 122.0 -48.5 -97.6 -24.9 10.2 16.3 20.9 12 40 E G - 0 0 10 22,-0.1 -3,-2.5 190,-0.1 2,-0.4 -0.898 62.4 -61.5-176.8-155.0 7.7 16.8 23.8 13 41 E R E +CE 8 201B 36 188,-1.8 188,-2.4 -2,-0.3 -5,-0.2 -0.960 39.8 161.7-129.1 140.0 4.7 18.5 25.1 14 42 E a E -C 7 0B 5 -7,-2.6 -7,-2.5 -2,-0.4 2,-0.3 -0.475 37.7-100.8-127.1-166.8 4.0 22.1 25.8 15 43 E S E -C 6 0B 0 126,-2.5 16,-0.4 -9,-0.3 -9,-0.2 -0.952 29.9-110.8-123.7 152.3 0.9 24.1 26.3 16 44 E L - 0 0 0 -11,-2.3 -12,-3.5 -2,-0.3 14,-0.2 -0.551 28.4-163.3 -77.3 133.9 -1.0 26.5 23.7 17 45 E G - 0 0 0 12,-3.1 2,-0.3 1,-0.3 13,-0.2 0.925 57.2 -22.9 -88.2 -75.6 -0.7 30.0 24.8 18 46 E F E -F 29 0B 4 11,-0.6 11,-2.7 -15,-0.1 2,-0.4 -0.994 55.1-122.8-139.1 147.2 -3.3 32.1 23.0 19 47 E N E +F 28 0B 4 -2,-0.3 166,-0.6 58,-0.3 2,-0.3 -0.673 44.7 171.4 -79.6 130.9 -5.3 31.6 19.7 20 48 E V E -FG 27 184B 0 7,-2.6 7,-2.7 -2,-0.4 2,-0.3 -0.894 12.6-164.3-137.5 166.4 -4.4 34.8 17.5 21 48AE R E -FG 26 183B 96 162,-2.5 162,-2.0 -2,-0.3 2,-0.4 -0.990 17.6-156.9-155.8 164.8 -5.1 35.7 14.0 22 48BE S E > S-F 25 0B 52 3,-3.1 3,-3.1 -2,-0.3 160,-0.1 -0.958 75.9 -38.2-144.7 120.3 -4.2 38.1 11.3 23 48CE G T 3 S- 0 0 65 -2,-0.4 -1,-0.0 1,-0.3 0, 0.0 -0.367 125.9 -28.0 63.1-134.4 -6.8 38.7 8.6 24 48DE S T 3 S+ 0 0 107 -3,-0.1 2,-0.6 -2,-0.1 -1,-0.3 0.268 116.8 104.5 -91.5 8.8 -8.3 35.3 8.0 25 49 E T E < -F 22 0B 53 -3,-3.1 -3,-3.1 43,-0.0 2,-0.4 -0.899 56.3-154.6-106.6 130.3 -5.2 33.4 9.1 26 50 E Y E +F 21 0B 73 -2,-0.6 43,-2.3 -5,-0.2 2,-0.3 -0.747 19.9 161.3-100.9 144.7 -5.2 31.8 12.4 27 51 E Y E -FH 20 68B 47 -7,-2.7 -7,-2.6 -2,-0.4 2,-0.4 -0.921 27.2-132.4-146.0 171.9 -2.3 30.9 14.5 28 52 E F E -FH 19 67B 0 39,-2.1 39,-2.3 -2,-0.3 2,-0.4 -0.988 16.0-138.4-129.6 146.2 -1.5 30.1 18.1 29 53 E L E +FH 18 66B 0 -11,-2.7 -12,-3.1 -2,-0.4 -11,-0.6 -0.743 31.4 155.1 -99.0 149.4 1.3 31.5 20.2 30 54 E T E - H 0 65B 0 35,-2.4 35,-2.0 -2,-0.4 2,-0.2 -0.869 50.3 -52.7-148.5-170.4 3.4 29.4 22.5 31 55 E A >> - 0 0 0 -16,-0.4 4,-1.7 -2,-0.3 3,-0.7 -0.469 39.0-136.7 -73.1 140.9 6.9 29.4 24.1 32 56 E G H 3> S+ 0 0 0 26,-0.3 4,-2.1 1,-0.3 27,-0.2 0.822 106.6 60.9 -61.7 -39.6 9.9 30.0 21.7 33 57 E H H 34 S+ 0 0 24 1,-0.2 -1,-0.3 2,-0.2 26,-0.1 0.767 107.3 44.6 -68.3 -16.1 11.8 27.3 23.6 34 58 E a H <4 S+ 0 0 8 -3,-0.7 -2,-0.2 1,-0.1 -1,-0.2 0.843 115.5 48.4 -92.0 -34.0 8.9 24.8 22.5 35 59 E T H >< S+ 0 0 1 -4,-1.7 3,-2.2 2,-0.1 -2,-0.2 0.747 85.5 105.8 -75.2 -23.3 8.9 26.1 18.9 36 60 E D T 3< S- 0 0 100 -4,-2.1 3,-0.1 1,-0.3 29,-0.0 -0.275 100.8 -5.3 -58.9 120.9 12.7 26.0 18.5 37 62 E G T 3 S+ 0 0 72 1,-0.2 2,-0.3 20,-0.0 -1,-0.3 0.592 105.4 113.1 74.0 -1.7 13.5 23.2 16.3 38 63 E A < + 0 0 7 -3,-2.2 -1,-0.2 1,-0.2 3,-0.1 -0.775 34.2 177.6-104.5 151.4 9.9 21.8 16.0 39 64 E T + 0 0 98 1,-0.4 15,-2.7 -2,-0.3 2,-0.3 0.707 63.9 37.8-118.2 -57.9 8.3 21.9 12.7 40 65 E T E - I 0 53B 39 13,-0.2 -1,-0.4 27,-0.0 2,-0.4 -0.757 64.8-158.2-101.2 147.1 4.8 20.2 13.1 41 66 E W E - I 0 52B 0 11,-2.7 10,-2.9 -2,-0.3 11,-1.2 -0.939 7.1-167.9-117.9 140.2 2.5 20.4 16.0 42 67 E W E -DI 8 50B 53 -34,-3.1 -34,-2.5 -2,-0.4 8,-0.2 -0.888 25.4-133.8-124.9 163.3 -0.3 17.9 17.0 43 68 E A S S+ 0 0 28 6,-3.0 2,-0.3 -2,-0.3 7,-0.1 0.518 85.0 40.2 -91.3 -3.4 -3.1 18.0 19.5 44 78 E N S > S- 0 0 44 5,-0.4 3,-2.1 -36,-0.1 5,-0.1 -0.969 80.9-113.2-143.7 160.3 -2.6 14.5 21.0 45 79 E S T 3 S+ 0 0 75 -2,-0.3 -1,-0.1 1,-0.3 -38,-0.0 0.714 114.6 58.6 -62.4 -26.1 0.1 12.3 22.1 46 80 E A T 3 S- 0 0 67 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.506 104.5-131.7 -81.4 -0.2 -0.6 9.8 19.4 47 81 E R < + 0 0 85 -3,-2.1 -2,-0.1 2,-0.1 3,-0.1 0.876 67.8 126.4 57.8 41.5 0.0 12.5 16.8 48 82 E T + 0 0 100 1,-0.2 2,-0.6 -4,-0.1 -1,-0.1 0.838 57.9 58.8-104.4 -20.0 -3.0 11.8 15.0 49 83 E T S S- 0 0 55 -5,-0.1 -6,-3.0 22,-0.0 -5,-0.4 -0.950 75.4-149.8-110.9 115.5 -4.7 15.3 14.9 50 84 E V E +I 42 0B 53 -2,-0.6 -8,-0.3 -8,-0.2 3,-0.1 -0.565 18.6 180.0 -78.8 145.3 -2.5 17.8 13.3 51 85 E L E - 0 0 0 -10,-2.9 19,-2.2 1,-0.4 20,-1.7 0.708 52.0 -83.8-112.6 -51.7 -2.8 21.5 14.4 52 86 E G E -IJ 41 69B 0 -11,-1.2 -11,-2.7 17,-0.3 2,-0.4 -0.973 41.8 -69.9 174.5-163.3 -0.2 23.2 12.2 53 87 E T E -IJ 40 68B 41 15,-1.4 15,-2.8 -2,-0.3 -13,-0.2 -0.915 48.6 -94.6-126.9 150.0 3.4 24.1 11.5 54 88 E T E + J 0 67B 34 -15,-2.7 13,-0.3 -2,-0.4 3,-0.1 -0.286 35.3 176.5 -56.2 131.5 5.8 26.5 13.1 55 89 E S E + 0 0 50 11,-2.8 2,-0.3 1,-0.4 12,-0.2 0.575 66.6 2.1-112.8 -19.0 5.9 29.9 11.4 56 90 E G E - J 0 66B 16 10,-1.6 10,-1.9 2,-0.0 -1,-0.4 -0.969 55.0-172.3-165.8 154.2 8.3 31.7 13.8 57 91 E S E - J 0 65B 51 -2,-0.3 2,-0.5 8,-0.3 8,-0.3 -0.955 2.8-173.8-154.5 131.0 10.3 31.2 16.9 58 93 E S E + J 0 64B 28 6,-3.4 6,-2.1 -2,-0.3 -26,-0.3 -0.855 24.4 164.0-129.9 99.8 12.3 33.6 19.1 59 94 E F + 0 0 27 -2,-0.5 2,-0.2 4,-0.2 4,-0.1 -0.866 45.7 25.8-162.8 137.4 14.4 32.0 21.8 60 99AE P S S+ 0 0 37 0, 0.0 2,-2.2 0, 0.0 66,-0.2 0.505 122.4 32.5 -77.4-161.4 16.7 32.7 23.7 61 100 E N B S+k 126 0C 88 64,-2.7 66,-2.9 -2,-0.2 2,-0.2 -0.456 135.5 23.0 83.1 -69.4 16.7 36.5 24.3 62 101 E N S S- 0 0 35 -2,-2.2 66,-0.1 64,-0.2 2,-0.0 -0.567 79.7-142.1-107.9-172.5 12.9 36.5 24.0 63 102 E D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.1 108,-0.2 -0.503 55.6 104.6-149.9 76.0 10.8 33.4 24.6 64 103 E Y E + J 0 58B 18 -6,-2.1 -6,-3.4 -33,-0.3 2,-0.3 -0.994 32.5 174.0-149.0 150.5 7.8 33.3 22.1 65 104 E G E -HJ 30 57B 0 -35,-2.0 -35,-2.4 -2,-0.3 2,-0.4 -0.961 17.0-145.6-147.3 164.5 7.0 31.3 18.9 66 105 E I E -HJ 29 56B 3 -10,-1.9 -11,-2.8 -2,-0.3 -10,-1.6 -0.970 4.9-156.0-140.8 147.1 3.8 31.1 16.7 67 106 E V E -HJ 28 54B 0 -39,-2.3 -39,-2.1 -2,-0.4 2,-0.5 -0.979 14.6-135.1-123.3 129.2 2.4 28.2 14.8 68 107 E R E -HJ 27 53B 99 -15,-2.8 -15,-1.4 -2,-0.4 -41,-0.2 -0.697 25.7-120.0 -96.2 132.4 0.1 28.6 11.8 69 108 E Y E + J 0 52B 21 -43,-2.3 -17,-0.3 -2,-0.5 -43,-0.2 -0.577 35.8 168.7 -69.1 133.7 -2.9 26.4 11.8 70 109 E T + 0 0 70 -19,-2.2 2,-0.7 -2,-0.2 -18,-0.2 0.320 55.9 94.9-120.4 -9.8 -3.2 23.9 8.9 71 110 E N - 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