==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-MAR-99 3SGQ . COMPND 2 MOLECULE: STREPTOGRISIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; . AUTHOR K.HUANG,W.LU,S.ANDERSON,M.LASKOWSKI JR.,M.N.G.JAMES . 236 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9729.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 66.1 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 . 1 0.4 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 . 17 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 6.4 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,-0.2 0.000 360.0 360.0 360.0 143.5 -8.7 23.8 21.4 2 17 E S > - 0 0 7 74,-0.1 3,-1.7 76,-0.1 14,-0.2 -0.791 360.0 -59.1-132.0 176.8 -8.1 26.7 23.8 3 18 E G B 3 S+a 80 0A 0 76,-2.8 78,-0.7 -2,-0.2 14,-0.2 -0.280 120.7 27.3 -57.2 130.3 -5.3 28.5 25.8 4 19 E G T 3 S+ 0 0 1 12,-3.8 -1,-0.2 1,-0.3 101,-0.2 0.093 90.2 127.7 103.7 -22.9 -3.7 26.1 28.3 5 29 E D < - 0 0 48 -3,-1.7 11,-3.0 10,-0.1 -1,-0.3 -0.267 67.4 -92.1 -68.5 155.6 -4.5 22.9 26.3 6 30 E A E -C 15 0B 22 9,-0.2 2,-0.4 96,-0.2 9,-0.3 -0.360 38.1-169.1 -70.4 146.3 -1.7 20.4 25.5 7 31 E I E -C 14 0B 0 7,-2.6 7,-2.7 -2,-0.1 2,-0.5 -0.975 5.9-155.1-130.6 139.0 0.3 20.7 22.3 8 32 E Y E +CD 13 42B 42 34,-2.4 34,-2.8 -2,-0.4 5,-0.2 -0.961 14.0 173.8-124.4 137.4 2.7 18.1 21.0 9 33 E S - 0 0 2 3,-2.3 32,-0.2 -2,-0.5 29,-0.1 -0.525 53.8 -85.2-120.5-167.5 5.6 18.4 18.7 10 34 E S S S+ 0 0 87 30,-0.5 3,-0.1 -2,-0.2 28,-0.1 0.805 125.9 42.3 -71.5 -29.9 8.2 15.8 17.7 11 39 E T S S- 0 0 67 1,-0.2 2,-0.2 23,-0.1 -1,-0.2 0.891 121.2 -51.0 -84.6 -48.4 10.2 16.5 20.8 12 40 E G - 0 0 11 22,-0.1 -3,-2.3 190,-0.1 2,-0.4 -0.867 62.0 -59.2-165.8-155.7 7.8 16.9 23.7 13 41 E R E +CE 8 201B 35 188,-2.2 188,-2.1 -2,-0.2 128,-0.2 -0.904 43.2 159.4-115.6 138.7 4.7 18.4 25.1 14 42 E a E -C 7 0B 3 -7,-2.7 -7,-2.6 -2,-0.4 2,-0.4 -0.600 36.1-102.2-130.2-165.5 3.9 22.1 25.7 15 43 E S E -C 6 0B 0 126,-2.1 16,-0.4 -9,-0.3 2,-0.2 -0.964 26.5-114.0-125.9 146.3 0.8 24.1 26.2 16 44 E L - 0 0 0 -11,-3.0 -12,-3.8 -2,-0.4 14,-0.2 -0.571 28.0-168.5 -74.5 131.0 -1.1 26.4 23.8 17 45 E G - 0 0 0 12,-3.4 2,-0.4 1,-0.3 13,-0.2 0.926 57.0 -16.8 -84.8 -74.7 -0.9 30.0 25.0 18 46 E F E -F 29 0B 4 11,-0.6 11,-3.1 -15,-0.1 2,-0.4 -0.995 53.4-127.5-135.4 147.5 -3.3 32.0 23.0 19 47 E N E +F 28 0B 4 -2,-0.4 166,-0.8 60,-0.3 2,-0.3 -0.686 43.0 164.7 -82.6 129.2 -5.3 31.7 19.8 20 48 E V E -FG 27 184B 0 7,-2.2 7,-2.7 -2,-0.4 2,-0.3 -0.900 17.2-159.2-138.5 173.9 -4.7 34.7 17.6 21 48AE R E -FG 26 183B 87 162,-2.4 162,-2.3 -2,-0.3 2,-0.4 -0.996 16.1-155.3-157.7 161.9 -5.2 35.9 14.1 22 48BE S E > S-F 25 0B 53 3,-3.4 3,-2.9 -2,-0.3 2,-0.1 -0.989 76.1 -41.7-135.8 118.7 -4.2 38.2 11.3 23 48CE G T 3 S- 0 0 71 -2,-0.4 159,-0.0 1,-0.3 0, 0.0 -0.353 125.9 -24.3 61.4-126.7 -6.8 38.9 8.7 24 48DE S T 3 S+ 0 0 110 -2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.298 117.2 103.8 -98.0 6.5 -8.3 35.5 7.8 25 49 E T E < -F 22 0B 55 -3,-2.9 -3,-3.4 43,-0.0 2,-0.3 -0.872 55.3-158.3-102.2 128.7 -5.2 33.6 9.1 26 50 E Y E +F 21 0B 88 -2,-0.5 43,-1.9 -5,-0.2 2,-0.3 -0.788 19.9 157.4 -99.5 139.8 -5.4 31.9 12.4 27 51 E Y E -FH 20 68B 48 -7,-2.7 -7,-2.2 -2,-0.3 2,-0.4 -0.874 28.4-127.8-143.8-179.6 -2.4 30.9 14.5 28 52 E F E -FH 19 67B 0 39,-2.3 39,-2.4 -2,-0.3 2,-0.3 -0.990 13.5-135.3-137.4 150.3 -1.5 30.2 18.0 29 53 E L E +FH 18 66B 0 -11,-3.1 -12,-3.4 -2,-0.4 -11,-0.6 -0.746 32.9 148.3 -98.3 148.3 1.1 31.4 20.4 30 54 E T E - H 0 65B 0 35,-1.7 35,-1.8 -2,-0.3 2,-0.2 -0.876 53.2 -50.4-154.7-171.6 3.3 29.4 22.6 31 55 E A >> - 0 0 0 -16,-0.4 4,-1.6 -2,-0.3 3,-0.6 -0.476 37.9-137.2 -72.2 142.1 6.8 29.4 24.1 32 56 E G H 3> S+ 0 0 0 26,-0.3 4,-2.0 1,-0.2 27,-0.2 0.814 106.3 61.0 -65.5 -30.0 9.7 30.0 21.7 33 57 E H H 34 S+ 0 0 26 1,-0.2 -1,-0.2 2,-0.2 26,-0.1 0.821 107.8 47.3 -69.6 -20.1 11.7 27.3 23.5 34 58 E a H <4 S+ 0 0 8 -3,-0.6 -1,-0.2 1,-0.1 -2,-0.2 0.778 114.0 44.7 -82.1 -38.1 8.8 25.0 22.4 35 59 E T H >< S+ 0 0 1 -4,-1.6 3,-2.1 2,-0.1 2,-0.3 0.751 86.1 108.7 -82.8 -18.1 8.8 26.2 18.8 36 60 E D T 3< S- 0 0 102 -4,-2.0 3,-0.1 1,-0.3 29,-0.0 -0.349 99.2 -5.1 -58.7 120.7 12.5 26.1 18.5 37 62 E G T 3 S+ 0 0 72 -2,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.715 108.4 118.7 68.4 14.8 13.4 23.2 16.2 38 63 E A < + 0 0 7 -3,-2.1 -1,-0.3 1,-0.2 3,-0.1 -0.857 31.7 169.7-109.9 146.0 9.8 22.0 16.0 39 64 E T + 0 0 96 1,-0.5 15,-2.8 -2,-0.4 2,-0.3 0.689 59.7 38.4-116.5 -63.8 8.0 21.9 12.8 40 65 E T E - I 0 53B 39 13,-0.2 -1,-0.5 27,-0.0 -30,-0.5 -0.657 62.7-159.5 -97.2 147.7 4.7 20.2 13.1 41 66 E W E - I 0 52B 0 11,-1.9 10,-3.8 -2,-0.3 11,-1.3 -0.995 4.9-166.5-127.9 135.2 2.3 20.3 16.0 42 67 E W E -DI 8 50B 49 -34,-2.8 -34,-2.4 -2,-0.4 8,-0.3 -0.915 25.5-134.9-123.4 153.7 -0.5 17.9 17.0 43 68 E A S S+ 0 0 29 6,-2.9 2,-0.3 -2,-0.3 7,-0.1 0.512 87.1 39.3 -81.6 -8.1 -3.4 18.0 19.5 44 78 E N S > S- 0 0 40 5,-0.5 3,-1.7 -36,-0.1 5,-0.1 -0.958 81.3-113.5-142.5 165.5 -2.8 14.6 21.0 45 79 E S T 3 S+ 0 0 77 -2,-0.3 -1,-0.1 1,-0.3 -38,-0.0 0.810 114.8 62.9 -62.8 -31.3 0.0 12.2 22.1 46 80 E A T 3 S- 0 0 63 1,-0.0 -1,-0.3 -3,-0.0 -3,-0.0 0.588 102.9-134.4 -66.3 -20.8 -0.9 9.8 19.3 47 81 E R S < S+ 0 0 87 -3,-1.7 -2,-0.1 2,-0.1 3,-0.1 0.893 70.1 122.0 64.3 40.9 -0.0 12.6 16.7 48 82 E T + 0 0 100 1,-0.2 2,-0.6 -4,-0.0 -3,-0.1 0.627 56.5 61.1-108.6 -16.7 -3.1 11.9 14.9 49 83 E T S S- 0 0 52 -5,-0.1 -6,-2.9 22,-0.0 -5,-0.5 -0.964 75.7-152.3-116.6 108.0 -4.7 15.4 15.0 50 84 E V E -I 42 0B 56 -2,-0.6 -8,-0.3 -8,-0.3 3,-0.1 -0.543 16.8-178.5 -80.4 136.4 -2.5 17.9 13.3 51 85 E L E - 0 0 0 -10,-3.8 19,-2.4 1,-0.4 20,-1.6 0.840 49.8 -82.3-101.8 -48.8 -2.8 21.5 14.4 52 86 E G E -IJ 41 69B 0 -11,-1.3 -11,-1.9 17,-0.3 -1,-0.4 -0.955 44.6 -69.7 172.2-164.0 -0.3 23.3 12.1 53 87 E T E -IJ 40 68B 41 15,-1.9 15,-2.9 -2,-0.3 -13,-0.2 -0.960 47.1 -93.9-127.4 145.1 3.2 24.3 11.5 54 88 E T E + J 0 67B 35 -15,-2.8 13,-0.3 -2,-0.3 3,-0.1 -0.286 37.2 174.5 -53.8 133.1 5.8 26.6 13.2 55 89 E S E + 0 0 54 11,-3.1 2,-0.3 1,-0.4 12,-0.2 0.525 65.4 3.2-115.6 -18.0 5.8 30.1 11.6 56 90 E G E - J 0 66B 16 10,-1.4 10,-2.0 2,-0.0 -1,-0.4 -0.980 54.4-170.2-166.3 155.7 8.1 31.8 13.9 57 91 E S E - J 0 65B 50 -2,-0.3 2,-0.5 8,-0.3 8,-0.3 -0.930 1.9-174.6-157.8 123.3 10.3 31.2 16.9 58 93 E S E + J 0 64B 28 6,-3.3 6,-2.0 -2,-0.3 -26,-0.3 -0.897 25.1 164.2-126.8 98.2 12.2 33.7 19.2 59 94 E F + 0 0 30 -2,-0.5 2,-0.2 4,-0.2 4,-0.1 -0.841 46.1 23.0-164.9 137.6 14.4 32.0 21.8 60 99AE P S S+ 0 0 37 0, 0.0 2,-2.7 0, 0.0 66,-0.2 0.428 124.0 32.2 -73.7-154.2 16.7 32.7 23.7 61 100 E N B S+k 126 0C 95 64,-2.8 66,-2.4 -2,-0.2 2,-0.2 -0.385 133.6 26.5 72.7 -65.4 16.6 36.6 24.4 62 101 E N S S- 0 0 39 -2,-2.7 66,-0.1 64,-0.2 67,-0.0 -0.580 77.1-141.9-105.6-171.2 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 -0.458 55.8 106.7-149.9 66.0 10.6 33.5 24.7 64 103 E Y E + J 0 58B 21 -6,-2.0 -6,-3.3 -33,-0.3 2,-0.3 -0.979 31.6 172.3-141.5 149.3 7.7 33.4 22.0 65 104 E G E -HJ 30 57B 0 -35,-1.8 -35,-1.7 -2,-0.3 2,-0.4 -0.944 16.5-146.8-143.0 166.6 6.9 31.2 19.0 66 105 E I E -HJ 29 56B 4 -10,-2.0 -11,-3.1 -2,-0.3 -10,-1.4 -1.000 3.6-157.2-148.0 136.8 3.8 31.1 16.7 67 106 E V E -HJ 28 54B 0 -39,-2.4 -39,-2.3 -2,-0.4 2,-0.5 -0.957 15.0-135.7-118.9 133.3 2.2 28.2 14.8 68 107 E R E -HJ 27 53B 95 -15,-2.9 -15,-1.9 -2,-0.4 -41,-0.2 -0.744 25.7-122.3 -90.9 125.5 0.0 28.5 11.8 69 108 E Y E + J 0 52B 21 -43,-1.9 -17,-0.3 -2,-0.5 -43,-0.2 -0.509 34.5 169.6 -67.7 134.4 -3.1 26.4 11.8 70 109 E T + 0 0 67 -19,-2.4 2,-0.6 -2,-0.2 -18,-0.2 0.366 53.3 96.5-121.7 -9.1 -3.4 24.0 9.0 71 110 E N - 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