==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 25-MAR-99 2SGP . COMPND 2 MOLECULE: PROTEINASE 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) . 9814.0 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 . 18 7.6 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 . 17 7.2 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 1 0 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 . 3 4 4 2 1 3 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,-1.0 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 136.9 -8.7 23.8 21.5 2 17 E S > - 0 0 8 74,-0.1 3,-1.7 76,-0.1 14,-0.3 -0.786 360.0 -58.1-139.2-175.2 -7.9 26.7 23.9 3 18 E G B 3 S+a 80 0A 0 76,-1.8 78,-1.2 1,-0.3 14,-0.2 -0.452 119.2 30.0 -71.1 134.3 -5.2 28.3 26.0 4 19 E G T 3 S+ 0 0 1 12,-2.4 -1,-0.3 1,-0.3 101,-0.2 0.114 93.7 124.3 100.8 -18.5 -3.8 26.1 28.6 5 29 E D < - 0 0 45 -3,-1.7 11,-2.5 11,-0.2 -1,-0.3 -0.368 67.1 -94.9 -78.9 156.0 -4.4 22.9 26.5 6 30 E A E -C 15 0B 24 9,-0.2 2,-0.4 96,-0.2 9,-0.3 -0.310 35.7-172.0 -66.9 148.6 -1.6 20.4 25.5 7 31 E I E -C 14 0B 0 7,-2.1 7,-2.9 -2,-0.0 2,-0.4 -0.985 9.4-149.7-136.1 141.9 0.2 20.7 22.2 8 32 E Y E +CD 13 42B 41 34,-3.2 34,-3.1 -2,-0.4 5,-0.2 -0.968 14.8 177.7-124.6 130.5 2.7 18.1 21.0 9 33 E S - 0 0 0 3,-1.9 32,-0.1 -2,-0.4 29,-0.1 -0.494 53.6 -89.9-109.8-174.3 5.7 18.4 18.8 10 34 E S S S+ 0 0 85 30,-0.5 3,-0.1 1,-0.2 31,-0.1 0.659 125.4 46.5 -68.9 -19.8 8.0 15.6 17.8 11 39 E T S S- 0 0 71 1,-0.2 2,-0.3 23,-0.1 -1,-0.2 0.736 120.7 -54.4 -98.0 -29.7 10.0 16.3 20.8 12 40 E G - 0 0 15 22,-0.1 -3,-1.9 190,-0.1 2,-0.4 -0.923 64.0 -59.8 178.1-154.4 7.6 16.6 23.8 13 41 E R E +CE 8 201B 34 188,-1.2 188,-1.7 -2,-0.3 128,-0.3 -0.934 40.9 164.3-126.7 143.9 4.6 18.5 25.1 14 42 E a E -C 7 0B 4 -7,-2.9 -7,-2.1 -2,-0.4 2,-0.4 -0.585 35.5 -95.6-129.6-162.2 3.9 22.1 25.7 15 43 E S E -C 6 0B 0 126,-2.3 16,-0.4 -9,-0.3 2,-0.3 -0.950 29.5-116.9-124.5 138.8 0.8 24.3 26.3 16 44 E L - 0 0 0 -11,-2.5 -12,-2.4 -2,-0.4 14,-0.2 -0.537 28.1-163.8 -69.3 128.2 -1.1 26.3 23.8 17 45 E G - 0 0 0 12,-2.8 2,-0.4 1,-0.3 13,-0.2 0.950 56.8 -23.8 -81.0 -77.7 -0.7 30.0 24.9 18 46 E F E -F 29 0B 3 11,-0.8 11,-2.8 -15,-0.1 2,-0.6 -0.993 53.0-122.1-138.0 146.9 -3.3 31.9 23.0 19 47 E N E +F 28 0B 3 -2,-0.4 166,-1.1 60,-0.3 2,-0.3 -0.781 47.9 159.7 -82.2 118.5 -5.4 31.6 19.9 20 48 E V E -FG 27 184B 0 7,-1.9 7,-2.8 -2,-0.6 2,-0.3 -0.837 16.4-169.3-134.6 171.8 -4.7 34.6 17.8 21 48AE R E -FG 26 183B 79 162,-2.3 162,-2.1 -2,-0.3 2,-0.4 -0.993 21.9-140.4-163.5 169.2 -5.0 35.6 14.1 22 48BE S E > S-F 25 0B 52 3,-3.2 3,-2.8 -2,-0.3 160,-0.1 -0.992 78.1 -43.2-136.6 122.0 -4.3 38.1 11.3 23 48CE G T 3 S- 0 0 69 -2,-0.4 0, 0.0 1,-0.3 0, 0.0 -0.335 126.4 -24.2 56.7-122.8 -7.1 38.7 8.9 24 48DE S T 3 S+ 0 0 110 -3,-0.1 2,-0.7 2,-0.1 -1,-0.3 0.254 117.6 103.6 -98.6 1.5 -8.5 35.3 8.2 25 49 E T E < -F 22 0B 58 -3,-2.8 -3,-3.2 43,-0.0 2,-0.3 -0.843 57.3-157.7 -95.1 118.7 -5.3 33.5 9.1 26 50 E Y E +F 21 0B 77 -2,-0.7 43,-2.5 -5,-0.2 2,-0.3 -0.682 17.7 163.3 -96.2 144.1 -5.3 31.8 12.5 27 51 E Y E -FH 20 68B 29 -7,-2.8 -7,-1.9 -2,-0.3 2,-0.4 -0.851 25.9-130.8-139.6 175.8 -2.2 30.9 14.5 28 52 E F E -FH 19 67B 0 39,-2.0 39,-2.1 -2,-0.3 2,-0.4 -0.985 14.7-138.7-133.6 151.4 -1.4 30.0 18.0 29 53 E L E +FH 18 66B 0 -11,-2.8 -12,-2.8 -2,-0.4 -11,-0.8 -0.835 32.1 145.7-105.7 145.9 1.2 31.3 20.3 30 54 E T E - H 0 65B 0 35,-2.2 35,-2.0 -2,-0.4 112,-0.2 -0.853 53.1 -45.6-151.2-168.8 3.4 29.4 22.6 31 55 E A >> - 0 0 0 -16,-0.4 4,-1.5 -2,-0.3 3,-1.0 -0.413 36.3-137.0 -68.6 143.6 6.9 29.5 24.0 32 56 E G H 3> S+ 0 0 0 26,-0.3 4,-2.2 1,-0.3 27,-0.2 0.810 108.0 62.6 -63.0 -36.2 9.9 30.1 21.7 33 57 E H H 34 S+ 0 0 28 1,-0.2 -1,-0.3 2,-0.2 26,-0.1 0.763 107.6 43.8 -65.6 -16.3 11.6 27.3 23.7 34 58 E a H <4 S+ 0 0 7 -3,-1.0 -2,-0.2 1,-0.1 -1,-0.2 0.805 115.1 47.0 -91.3 -32.4 8.9 25.0 22.3 35 59 E T H >< S+ 0 0 1 -4,-1.5 3,-2.2 2,-0.1 -2,-0.2 0.724 84.6 104.0 -85.3 -23.9 8.9 26.3 18.8 36 60 E D T 3< S- 0 0 101 -4,-2.2 3,-0.1 1,-0.3 29,-0.0 -0.347 101.3 -3.0 -59.0 129.2 12.6 26.2 18.3 37 62 E G T 3 S+ 0 0 73 1,-0.2 2,-0.4 2,-0.0 -1,-0.3 0.700 106.6 116.2 60.0 17.1 13.5 23.2 16.2 38 63 E A < + 0 0 9 -3,-2.2 -1,-0.2 1,-0.2 3,-0.1 -0.955 35.5 176.5-115.4 140.0 9.9 22.0 16.0 39 64 E T + 0 0 97 -2,-0.4 15,-3.0 1,-0.3 2,-0.3 0.802 61.9 34.4 -99.5 -62.0 8.1 21.8 12.7 40 65 E T E - I 0 53B 35 13,-0.2 -30,-0.5 27,-0.0 2,-0.4 -0.742 62.1-153.8-103.9 149.2 4.7 20.3 13.2 41 66 E W E - I 0 52B 0 11,-1.9 10,-3.8 -2,-0.3 11,-1.1 -0.963 8.7-165.7-120.7 136.9 2.3 20.5 16.1 42 67 E W E -DI 8 50B 40 -34,-3.1 -34,-3.2 -2,-0.4 8,-0.2 -0.904 23.2-137.2-125.1 150.9 -0.3 17.9 17.0 43 68 E A S S+ 0 0 25 6,-3.3 2,-0.3 -2,-0.4 7,-0.1 0.432 83.6 33.9 -81.5 -3.0 -3.2 18.1 19.4 44 78 E N S > S- 0 0 43 5,-0.4 3,-1.8 -36,-0.1 -36,-0.1 -0.983 80.8-109.0-154.1 158.4 -2.7 14.7 21.0 45 79 E S T 3 S+ 0 0 79 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.812 114.5 62.5 -59.7 -35.5 -0.0 12.2 22.1 46 80 E A T 3 S- 0 0 68 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.517 104.7-132.0 -62.7 -12.5 -0.9 9.8 19.4 47 81 E R S < S+ 0 0 86 -3,-1.8 -2,-0.1 2,-0.1 3,-0.1 0.883 72.5 117.2 56.8 44.7 0.1 12.5 16.9 48 82 E T + 0 0 102 1,-0.2 2,-1.1 -4,-0.1 -1,-0.1 0.729 54.5 67.4-106.6 -37.8 -3.0 12.1 14.8 49 83 E T S S- 0 0 54 -5,-0.1 -6,-3.3 22,-0.0 -5,-0.4 -0.781 76.8-153.7 -90.1 105.7 -4.8 15.4 15.1 50 84 E V E -I 42 0B 52 -2,-1.1 -8,-0.3 -8,-0.2 3,-0.1 -0.569 17.0-178.0 -79.1 136.7 -2.6 17.8 13.4 51 85 E L E - 0 0 0 -10,-3.8 19,-2.1 1,-0.3 20,-1.6 0.868 47.4 -85.0 -98.1 -54.2 -2.8 21.4 14.5 52 86 E G E -IJ 41 69B 0 -11,-1.1 -11,-1.9 17,-0.3 2,-0.3 -0.978 43.8 -70.4 176.2-155.7 -0.4 23.2 12.2 53 87 E T E -IJ 40 68B 52 15,-2.1 15,-2.5 -2,-0.3 -13,-0.2 -0.942 44.0 -92.2-133.3 150.8 3.2 24.2 11.6 54 88 E T E + J 0 67B 37 -15,-3.0 13,-0.3 -2,-0.3 3,-0.1 -0.344 36.9 170.0 -57.3 125.8 5.8 26.5 13.1 55 89 E S E + 0 0 44 11,-2.0 2,-0.3 1,-0.3 12,-0.2 0.620 67.5 8.2-108.1 -20.0 5.9 30.0 11.4 56 90 E G E - J 0 66B 13 10,-1.4 10,-2.0 2,-0.0 2,-0.4 -0.969 53.1-170.2-165.8 150.6 8.2 31.6 13.8 57 91 E S E - J 0 65B 56 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.996 2.8-178.5-149.0 128.4 10.4 31.2 16.8 58 93 E S E + J 0 64B 26 6,-2.1 6,-1.8 -2,-0.4 -26,-0.3 -0.853 26.2 163.6-130.6 94.9 12.2 33.7 19.1 59 94 E F + 0 0 33 -2,-0.4 2,-0.2 -27,-0.2 4,-0.1 -0.876 44.9 21.2-163.7 133.4 14.3 32.0 21.7 60 99AE P S S+ 0 0 36 0, 0.0 2,-2.5 0, 0.0 66,-0.2 0.394 121.9 34.0 -83.9-153.6 16.5 32.7 23.6 61 100 E N B S+k 126 0C 87 64,-2.5 66,-2.6 -2,-0.2 2,-0.2 -0.490 133.9 25.7 79.2 -59.3 16.6 36.5 24.3 62 101 E N S S- 0 0 39 -2,-2.5 66,-0.1 64,-0.2 2,-0.1 -0.490 77.5-142.1-110.4-173.1 12.8 36.4 24.0 63 102 E D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.1 108,-0.2 -0.475 54.8 103.2-152.9 73.7 10.5 33.5 24.6 64 103 E Y E + J 0 58B 16 -6,-1.8 -6,-2.1 -33,-0.3 2,-0.3 -0.972 34.0 176.8-149.1 152.3 7.6 33.4 22.1 65 104 E G E -HJ 30 57B 0 -35,-2.0 -35,-2.2 -2,-0.3 2,-0.3 -0.960 16.1-140.5-151.6 163.3 6.8 31.4 19.0 66 105 E I E -HJ 29 56B 5 -10,-2.0 -11,-2.0 -2,-0.3 -10,-1.4 -0.921 5.5-159.6-134.0 147.7 3.9 31.2 16.5 67 106 E V E -HJ 28 54B 0 -39,-2.1 -39,-2.0 -2,-0.3 2,-0.5 -0.996 16.3-138.4-135.9 120.2 2.1 28.2 14.7 68 107 E R E -HJ 27 53B 118 -15,-2.5 -15,-2.1 -2,-0.4 -41,-0.2 -0.702 28.7-120.9 -76.9 124.0 0.1 28.6 11.7 69 108 E Y E + J 0 52B 24 -43,-2.5 -17,-0.3 -2,-0.5 -43,-0.2 -0.565 35.5 171.1 -72.9 133.5 -3.0 26.5 11.9 70 109 E T + 0 0 81 -19,-2.1 2,-0.7 -2,-0.2 -18,-0.2 0.257 54.5 94.7-115.2 -7.5 -3.4 23.8 9.1 71 110 E N - 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