==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-AUG-99 1CT0 . COMPND 2 MOLECULE: PROTEINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; . AUTHOR K.S.BATEMAN,S.ANDERSON,W.LU,M.A.QASIM,M.LASKOWSKI JR., . 236 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9801.0 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 . 18 7.6 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 27 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 8 74,-0.1 3,-1.8 76,-0.1 14,-0.3 -0.830 360.0 -50.1-141.4 179.6 -7.9 26.8 23.6 3 18 E G B 3 S+a 80 0A 0 76,-2.6 78,-0.7 74,-0.3 14,-0.2 -0.300 120.3 26.2 -57.8 132.6 -5.2 28.5 25.8 4 19 E G T 3 S+ 0 0 1 12,-3.1 -1,-0.2 1,-0.4 101,-0.2 0.090 90.2 128.2 102.2 -21.6 -3.7 26.1 28.3 5 29 E D < - 0 0 46 -3,-1.8 11,-2.9 1,-0.1 -1,-0.4 -0.301 66.0 -95.2 -68.6 152.1 -4.4 22.9 26.3 6 30 E A E -C 15 0B 23 9,-0.2 2,-0.4 96,-0.2 9,-0.2 -0.336 37.4-171.5 -67.7 146.2 -1.6 20.5 25.5 7 31 E I E -C 14 0B 0 7,-2.2 7,-2.8 -2,-0.1 2,-0.4 -0.992 8.5-150.0-137.7 141.1 0.4 20.6 22.3 8 32 E Y E -CD 13 42B 43 34,-2.6 34,-2.8 -2,-0.4 5,-0.2 -0.949 12.7-178.9-120.9 134.1 2.9 18.0 21.1 9 33 E S - 0 0 2 3,-2.5 32,-0.1 -2,-0.4 29,-0.1 -0.431 51.9 -90.5-110.3-172.0 5.9 18.4 18.9 10 34 E S S S+ 0 0 83 30,-0.3 3,-0.1 -2,-0.2 31,-0.1 0.771 127.2 42.5 -73.1 -23.2 8.3 15.7 17.7 11 39 E T S S- 0 0 59 1,-0.2 2,-0.2 23,-0.2 -1,-0.1 0.894 121.7 -51.6 -90.7 -48.5 10.3 16.4 20.9 12 40 E G - 0 0 11 22,-0.1 -3,-2.5 190,-0.1 2,-0.4 -0.792 61.6 -59.8-163.9-152.8 7.8 16.8 23.7 13 41 E R E +CE 8 201B 34 188,-1.9 188,-2.5 -2,-0.2 -5,-0.2 -0.939 42.1 158.6-120.5 139.2 4.8 18.5 25.2 14 42 E a E -C 7 0B 5 -7,-2.8 -7,-2.2 -2,-0.4 2,-0.3 -0.620 37.3-100.8-133.6-167.0 4.1 22.2 25.8 15 43 E S E -C 6 0B 0 126,-2.6 16,-0.4 -9,-0.2 2,-0.3 -0.947 28.0-110.6-124.7 151.5 0.9 24.2 26.2 16 44 E L - 0 0 0 -11,-2.9 -12,-3.1 -2,-0.3 14,-0.2 -0.582 28.3-165.2 -77.0 133.7 -1.0 26.4 23.8 17 45 E G - 0 0 0 12,-2.8 2,-0.3 1,-0.3 13,-0.2 0.937 57.7 -25.2 -83.1 -79.3 -0.7 30.1 24.8 18 46 E F E -F 29 0B 4 11,-0.6 11,-2.5 -15,-0.1 2,-0.4 -0.997 54.2-122.8-138.9 145.7 -3.3 32.1 23.0 19 47 E N E +F 28 0B 4 58,-0.4 166,-0.6 -2,-0.3 2,-0.3 -0.708 43.6 172.9 -83.4 130.1 -5.1 31.7 19.7 20 48 E V E -FG 27 184B 0 7,-2.7 7,-2.7 -2,-0.4 2,-0.3 -0.863 14.2-156.9-134.6 168.8 -4.4 34.8 17.5 21 48AE R E -FG 26 183B 93 162,-2.1 162,-1.9 -2,-0.3 2,-0.4 -0.988 16.5-157.9-149.2 159.2 -5.1 35.9 14.0 22 48BE S E > S-F 25 0B 51 3,-2.5 3,-2.8 -2,-0.3 2,-0.3 -0.957 77.6 -46.1-137.3 111.7 -4.0 38.2 11.2 23 48CE G T 3 S- 0 0 68 -2,-0.4 159,-0.0 1,-0.3 0, 0.0 -0.440 124.7 -25.3 63.1-121.7 -6.7 38.9 8.7 24 48DE S T 3 S+ 0 0 110 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.270 115.6 105.6-104.2 8.8 -8.2 35.5 8.0 25 49 E T E < -F 22 0B 58 -3,-2.8 -3,-2.5 43,-0.0 2,-0.3 -0.826 57.5-154.3 -95.3 122.0 -5.0 33.6 8.9 26 50 E Y E +F 21 0B 79 -2,-0.6 43,-2.1 -5,-0.2 2,-0.3 -0.749 22.1 156.8 -98.8 141.7 -5.1 31.8 12.3 27 51 E Y E -FH 20 68B 47 -7,-2.7 -7,-2.7 -2,-0.3 2,-0.3 -0.892 28.0-134.3-143.6 177.0 -2.2 30.9 14.5 28 52 E F E -FH 19 67B 0 39,-1.8 39,-2.5 -2,-0.3 2,-0.3 -0.983 15.4-135.3-139.0 147.0 -1.4 30.2 18.1 29 53 E L E +FH 18 66B 0 -11,-2.5 -12,-2.8 -2,-0.3 -11,-0.6 -0.740 32.0 151.6 -98.1 153.9 1.4 31.5 20.3 30 54 E T E - H 0 65B 0 35,-1.8 35,-2.0 -2,-0.3 112,-0.2 -0.872 50.7 -48.9-159.9-174.2 3.5 29.4 22.6 31 55 E A >> - 0 0 0 -16,-0.4 4,-1.7 -2,-0.3 3,-0.7 -0.430 38.4-135.3 -71.5 145.6 7.0 29.5 24.1 32 56 E G H 3> S+ 0 0 0 26,-0.3 4,-1.9 1,-0.2 27,-0.2 0.838 106.4 59.6 -64.9 -36.9 10.0 30.0 21.9 33 57 E H H 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.2 26,-0.1 0.759 107.5 47.7 -68.4 -15.8 11.9 27.2 23.6 34 58 E a H <4 S+ 0 0 5 -3,-0.7 -2,-0.2 1,-0.1 -1,-0.2 0.848 113.7 44.7 -88.0 -38.0 9.1 24.9 22.5 35 59 E T H >< S+ 0 0 2 -4,-1.7 3,-2.1 2,-0.1 2,-0.3 0.710 87.3 108.4 -78.4 -19.8 9.0 26.1 18.8 36 60 E D T 3< S- 0 0 101 -4,-1.9 3,-0.1 1,-0.3 29,-0.0 -0.410 98.6 -3.3 -61.2 117.4 12.8 26.0 18.6 37 62 E G T 3 S+ 0 0 72 -2,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.559 108.2 117.7 76.9 7.3 13.6 23.1 16.4 38 63 E A < + 0 0 8 -3,-2.1 -1,-0.3 1,-0.2 3,-0.1 -0.844 32.0 170.7-106.2 144.2 10.0 22.0 16.0 39 64 E T + 0 0 98 -2,-0.4 15,-2.8 1,-0.4 2,-0.3 0.752 63.4 36.0-112.1 -61.2 8.2 21.9 12.7 40 65 E T E - I 0 53B 39 13,-0.2 2,-0.4 27,-0.0 -1,-0.4 -0.732 62.9-159.6-101.3 147.1 4.9 20.2 13.1 41 66 E W E - I 0 52B 0 11,-2.1 10,-2.9 -2,-0.3 11,-1.1 -0.969 5.9-165.1-125.5 140.0 2.5 20.3 16.1 42 67 E W E -DI 8 50B 52 -34,-2.8 -34,-2.6 -2,-0.4 8,-0.2 -0.888 24.5-135.6-122.8 159.0 -0.3 17.9 17.0 43 68 E A S S+ 0 0 30 6,-2.8 2,-0.3 -2,-0.3 7,-0.1 0.599 86.8 44.0 -85.0 -17.0 -3.2 18.0 19.4 44 78 E N S > S- 0 0 41 5,-0.5 3,-1.8 -36,-0.1 5,-0.1 -0.917 79.6-119.2-133.2 158.6 -2.7 14.5 20.9 45 79 E S T 3 S+ 0 0 77 -2,-0.3 -1,-0.1 1,-0.3 -38,-0.0 0.743 114.5 61.9 -64.0 -23.8 0.1 12.3 22.1 46 80 E A T 3 S- 0 0 67 1,-0.0 -1,-0.3 3,-0.0 -3,-0.0 0.572 104.7-134.1 -76.9 -11.6 -0.7 9.8 19.4 47 81 E R < + 0 0 85 -3,-1.8 -2,-0.1 2,-0.1 3,-0.1 0.902 69.3 122.7 59.2 42.9 0.1 12.5 16.9 48 82 E T + 0 0 100 1,-0.2 2,-0.7 2,-0.0 -1,-0.1 0.697 57.5 62.0-105.5 -23.5 -3.0 11.8 14.9 49 83 E T S S- 0 0 55 -5,-0.1 -6,-2.8 22,-0.0 -5,-0.5 -0.897 76.5-150.7-107.3 111.3 -4.6 15.2 15.0 50 84 E V E +I 42 0B 54 -2,-0.7 -8,-0.3 -8,-0.2 3,-0.1 -0.522 18.1 179.6 -79.7 148.2 -2.5 17.9 13.3 51 85 E L E - 0 0 0 -10,-2.9 19,-2.6 1,-0.4 20,-1.9 0.753 49.9 -83.5-109.0 -57.8 -2.6 21.5 14.4 52 86 E G E -IJ 41 69B 0 -11,-1.1 -11,-2.1 17,-0.3 2,-0.4 -0.963 43.3 -69.0 176.4-160.6 -0.1 23.3 12.2 53 87 E T E -IJ 40 68B 40 15,-1.9 15,-2.7 -2,-0.3 -13,-0.2 -0.955 46.7 -96.2-128.3 144.8 3.5 24.2 11.5 54 88 E T E + J 0 67B 37 -15,-2.8 13,-0.3 -2,-0.4 3,-0.1 -0.278 36.9 175.2 -55.4 128.7 5.9 26.5 13.2 55 89 E S E + 0 0 62 11,-2.9 2,-0.3 1,-0.4 12,-0.2 0.520 65.5 5.5-111.7 -16.6 6.0 30.0 11.5 56 90 E G E - J 0 66B 15 10,-1.5 10,-2.5 2,-0.0 -1,-0.4 -0.951 56.0-171.4-168.4 149.2 8.3 31.8 13.8 57 91 E S E - J 0 65B 51 -2,-0.3 2,-0.4 8,-0.3 8,-0.2 -0.965 3.5-177.7-151.5 129.5 10.5 31.2 16.8 58 93 E S E + J 0 64B 28 6,-3.0 6,-2.1 -2,-0.3 -26,-0.3 -0.864 23.1 160.2-134.0 100.9 12.4 33.5 19.1 59 94 E F + 0 0 30 -2,-0.4 2,-0.2 -27,-0.2 4,-0.1 -0.862 46.2 28.8-169.0 137.6 14.5 32.0 21.9 60 99AE P S S+ 0 0 33 0, 0.0 2,-2.1 0, 0.0 66,-0.2 0.488 120.7 32.2 -81.4-154.0 16.7 32.7 23.7 61 100 E N B S+k 126 0C 94 64,-2.4 66,-2.8 -2,-0.2 2,-0.2 -0.448 135.0 24.0 80.9 -60.4 16.8 36.5 24.4 62 101 E N S S- 0 0 43 -2,-2.1 66,-0.1 64,-0.2 67,-0.0 -0.561 79.6-139.8-111.9-174.3 13.0 36.5 24.1 63 102 E D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.1 108,-0.2 -0.484 55.1 105.2-149.8 70.8 10.8 33.4 24.7 64 103 E Y E + J 0 58B 23 -6,-2.1 -6,-3.0 -33,-0.3 2,-0.3 -0.985 32.6 175.3-147.2 155.5 7.9 33.3 22.1 65 104 E G E -HJ 30 57B 0 -35,-2.0 -35,-1.8 -2,-0.3 2,-0.4 -0.959 16.1-143.3-152.2 162.4 7.0 31.3 19.0 66 105 E I E -HJ 29 56B 4 -10,-2.5 -11,-2.9 -2,-0.3 -10,-1.5 -0.992 5.2-158.4-138.6 143.7 4.1 31.1 16.7 67 106 E V E -HJ 28 54B 0 -39,-2.5 -39,-1.8 -2,-0.4 2,-0.5 -0.984 15.2-136.5-125.8 128.2 2.4 28.2 14.8 68 107 E R E -HJ 27 53B 102 -15,-2.7 -15,-1.9 -2,-0.4 -41,-0.2 -0.712 25.9-121.2 -85.9 127.5 0.3 28.6 11.8 69 108 E Y E + J 0 52B 19 -43,-2.1 -17,-0.3 -2,-0.5 -43,-0.2 -0.473 35.9 168.0 -68.4 133.5 -2.9 26.4 11.8 70 109 E T + 0 0 61 -19,-2.6 2,-0.7 -2,-0.2 -18,-0.2 0.387 54.3 96.1-119.2 -9.1 -3.2 23.9 9.0 71 110 E N - 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