==== 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 1CT2 . 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) . 9688.0 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 . 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 26 0, 0.0 76,-1.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 146.8 -8.6 23.8 21.4 2 17 E S > - 0 0 8 74,-0.1 3,-2.1 76,-0.1 14,-0.3 -0.859 360.0 -48.9-143.1 178.6 -7.8 26.8 23.6 3 18 E G B 3 S+a 80 0A 0 76,-2.4 78,-0.6 74,-0.3 14,-0.2 -0.252 120.7 23.8 -54.2 132.6 -5.2 28.5 25.7 4 19 E G T 3 S+ 0 0 1 12,-3.1 -1,-0.2 1,-0.4 101,-0.2 0.162 90.7 129.1 97.7 -17.0 -3.6 26.1 28.2 5 29 E D < - 0 0 44 -3,-2.1 11,-2.8 1,-0.1 -1,-0.4 -0.338 66.4 -92.9 -70.5 154.0 -4.4 22.9 26.2 6 30 E A E -C 15 0B 25 9,-0.2 2,-0.4 96,-0.1 9,-0.2 -0.355 38.7-172.0 -67.5 144.5 -1.6 20.4 25.5 7 31 E I E -C 14 0B 0 7,-2.2 7,-2.6 -2,-0.1 2,-0.4 -0.993 8.4-151.3-136.5 140.0 0.4 20.6 22.3 8 32 E Y E -CD 13 42B 36 34,-2.8 34,-3.0 -2,-0.4 5,-0.2 -0.947 12.7-179.6-120.4 136.8 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 -0.450 51.7 -90.7-112.6-171.6 5.9 18.4 18.9 10 34 E S S S+ 0 0 84 30,-0.3 3,-0.1 -2,-0.2 31,-0.1 0.688 126.6 44.3 -76.2 -17.0 8.3 15.6 17.8 11 39 E T S S- 0 0 68 1,-0.2 2,-0.2 23,-0.1 -1,-0.2 0.826 121.9 -56.0 -96.0 -40.9 10.3 16.3 20.9 12 40 E G - 0 0 11 22,-0.1 -3,-2.5 190,-0.1 2,-0.4 -0.865 61.8 -57.6-172.3-152.4 7.9 16.7 23.8 13 41 E R E +CE 8 201B 35 188,-1.8 188,-2.3 -2,-0.2 -5,-0.2 -0.951 41.7 157.5-124.4 139.2 4.8 18.5 25.2 14 42 E a E -C 7 0B 5 -7,-2.6 -7,-2.2 -2,-0.4 2,-0.3 -0.630 37.8 -99.0-133.9-166.0 4.1 22.1 25.8 15 43 E S E -C 6 0B 0 126,-2.9 16,-0.4 -9,-0.2 2,-0.2 -0.939 28.6-110.4-125.0 150.9 0.9 24.2 26.2 16 44 E L - 0 0 0 -11,-2.8 -12,-3.1 -2,-0.3 14,-0.2 -0.551 28.2-164.1 -74.8 137.0 -0.9 26.4 23.8 17 45 E G - 0 0 0 12,-2.8 2,-0.3 1,-0.3 13,-0.2 0.917 57.5 -25.7 -86.0 -80.2 -0.7 30.1 24.8 18 46 E F E -F 29 0B 4 11,-0.5 11,-2.5 -15,-0.1 2,-0.4 -0.997 54.5-122.1-138.3 146.0 -3.3 32.1 22.9 19 47 E N E +F 28 0B 4 58,-0.3 166,-0.6 -2,-0.3 2,-0.3 -0.690 43.8 173.0 -83.5 130.8 -5.1 31.7 19.7 20 48 E V E -FG 27 184B 0 7,-2.6 7,-2.6 -2,-0.4 2,-0.3 -0.868 13.7-157.9-135.2 169.9 -4.4 34.7 17.5 21 48AE R E -FG 26 183B 95 162,-2.1 162,-1.9 -2,-0.3 2,-0.4 -0.990 17.2-158.0-151.6 160.0 -5.1 35.9 14.0 22 48BE S E > S-F 25 0B 53 3,-2.4 3,-2.8 -2,-0.3 2,-0.3 -0.955 77.4 -45.4-139.3 112.1 -4.1 38.2 11.2 23 48CE G T 3 S- 0 0 67 -2,-0.4 159,-0.0 1,-0.3 0, 0.0 -0.463 125.2 -25.7 63.8-119.3 -6.8 38.9 8.7 24 48DE S T 3 S+ 0 0 108 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.208 115.4 106.5-108.6 13.2 -8.2 35.4 8.0 25 49 E T E < -F 22 0B 57 -3,-2.8 -3,-2.4 43,-0.0 2,-0.3 -0.851 56.7-154.1 -99.4 122.3 -5.0 33.6 9.0 26 50 E Y E +F 21 0B 79 -2,-0.6 43,-2.1 -5,-0.2 2,-0.3 -0.759 22.0 157.0 -99.2 140.9 -5.1 31.8 12.3 27 51 E Y E -FH 20 68B 46 -7,-2.6 -7,-2.6 -2,-0.3 2,-0.3 -0.886 28.2-133.5-142.6 177.2 -2.1 30.9 14.5 28 52 E F E -FH 19 67B 0 39,-1.9 39,-2.4 -2,-0.3 2,-0.3 -0.986 15.4-135.2-138.4 145.3 -1.3 30.2 18.1 29 53 E L E +FH 18 66B 0 -11,-2.5 -12,-2.8 -2,-0.3 -11,-0.5 -0.750 32.6 152.5 -95.6 151.8 1.4 31.5 20.3 30 54 E T E - H 0 65B 0 35,-1.9 35,-1.9 -2,-0.3 112,-0.2 -0.867 50.5 -51.3-158.0-174.3 3.5 29.4 22.6 31 55 E A >> - 0 0 0 -16,-0.4 4,-1.5 -2,-0.3 3,-0.8 -0.452 38.8-135.2 -71.8 144.9 7.0 29.4 24.2 32 56 E G H 3> S+ 0 0 0 26,-0.3 4,-1.9 1,-0.2 27,-0.2 0.817 105.9 60.2 -66.2 -33.2 10.0 30.0 21.9 33 57 E H H 34 S+ 0 0 12 1,-0.2 -1,-0.2 2,-0.2 26,-0.1 0.730 106.5 48.5 -71.2 -14.1 11.9 27.2 23.6 34 58 E a H <4 S+ 0 0 2 -3,-0.8 -2,-0.2 1,-0.1 -1,-0.2 0.833 113.6 44.4 -88.3 -37.0 9.1 24.9 22.5 35 59 E T H >< S+ 0 0 2 -4,-1.5 3,-2.3 2,-0.1 2,-0.3 0.705 86.5 108.7 -79.5 -20.4 9.0 26.0 18.9 36 60 E D T 3< S- 0 0 97 -4,-1.9 3,-0.1 1,-0.3 29,-0.0 -0.398 99.7 -3.2 -60.8 117.7 12.8 26.0 18.6 37 62 E G T 3 S+ 0 0 70 -2,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.583 108.1 120.8 75.5 8.5 13.7 23.0 16.4 38 63 E A < + 0 0 7 -3,-2.3 -1,-0.3 1,-0.2 3,-0.1 -0.860 30.4 169.1-105.4 139.6 10.0 22.0 16.1 39 64 E T + 0 0 97 -2,-0.4 15,-2.7 1,-0.4 2,-0.3 0.778 62.5 34.1-110.2 -62.0 8.3 21.8 12.7 40 65 E T E - I 0 53B 39 13,-0.2 2,-0.4 27,-0.0 -1,-0.4 -0.746 63.8-157.6-102.1 147.4 4.9 20.1 13.1 41 66 E W E - I 0 52B 0 11,-2.4 10,-2.9 -2,-0.3 11,-1.1 -0.967 6.0-164.8-124.1 140.5 2.5 20.3 16.1 42 67 E W E -DI 8 50B 52 -34,-3.0 -34,-2.8 -2,-0.4 8,-0.2 -0.867 23.8-136.9-122.2 158.8 -0.2 17.8 17.0 43 68 E A S S+ 0 0 29 6,-2.7 2,-0.3 -2,-0.3 7,-0.1 0.565 86.2 43.0 -87.6 -13.1 -3.2 18.0 19.4 44 78 E N S > S- 0 0 43 5,-0.5 3,-1.8 -36,-0.1 5,-0.1 -0.934 80.4-117.3-137.2 158.3 -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 0.737 114.3 60.7 -64.1 -23.9 0.2 12.2 22.2 46 80 E A T 3 S- 0 0 66 3,-0.0 -1,-0.3 1,-0.0 -3,-0.0 0.504 104.5-133.8 -80.0 -5.7 -0.6 9.7 19.5 47 81 E R < + 0 0 88 -3,-1.8 -2,-0.1 2,-0.1 3,-0.1 0.913 69.3 121.9 52.9 49.7 0.2 12.5 16.9 48 82 E T + 0 0 100 1,-0.2 2,-0.7 2,-0.0 -1,-0.1 0.636 58.4 63.4-111.3 -21.6 -2.9 11.7 14.8 49 83 E T S S- 0 0 58 -5,-0.1 -6,-2.7 22,-0.0 -5,-0.5 -0.913 76.6-151.0-108.4 111.1 -4.5 15.1 15.0 50 84 E V E +I 42 0B 57 -2,-0.7 -8,-0.3 -8,-0.2 3,-0.1 -0.554 18.8 178.6 -81.8 146.5 -2.4 17.8 13.3 51 85 E L E - 0 0 0 -10,-2.9 19,-2.7 1,-0.4 20,-1.9 0.772 50.5 -79.7-108.3 -57.0 -2.6 21.4 14.4 52 86 E G E -IJ 41 69B 0 -11,-1.1 -11,-2.4 17,-0.3 2,-0.4 -0.962 42.8 -71.7 178.5-162.7 -0.1 23.2 12.2 53 87 E T E -IJ 40 68B 45 15,-1.9 15,-2.9 -2,-0.3 -13,-0.2 -0.948 46.8 -97.1-126.0 145.7 3.5 24.2 11.5 54 88 E T E + J 0 67B 34 -15,-2.7 13,-0.3 -2,-0.4 3,-0.1 -0.327 36.7 175.0 -59.6 130.1 5.9 26.5 13.2 55 89 E S E + 0 0 47 11,-2.9 2,-0.3 1,-0.4 12,-0.2 0.530 65.2 5.3-112.2 -16.7 6.0 29.9 11.5 56 90 E G E - J 0 66B 16 10,-1.5 10,-2.3 2,-0.0 -1,-0.4 -0.961 55.4-172.7-166.8 150.5 8.4 31.8 13.9 57 91 E S E - J 0 65B 51 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.959 3.4-176.2-153.9 131.4 10.5 31.2 16.9 58 93 E S E + J 0 64B 27 6,-2.9 6,-1.9 -2,-0.3 -26,-0.3 -0.870 23.8 163.1-134.6 99.8 12.4 33.6 19.1 59 94 E F + 0 0 32 -2,-0.4 2,-0.2 4,-0.2 4,-0.1 -0.863 45.8 26.1-169.0 137.1 14.6 32.0 21.9 60 99AE P S S+ 0 0 35 0, 0.0 2,-2.1 0, 0.0 66,-0.2 0.482 121.1 33.0 -80.3-152.0 16.7 32.7 23.7 61 100 E N B S+k 126 0C 95 64,-2.4 66,-2.7 -2,-0.2 2,-0.2 -0.427 134.3 24.4 79.0 -59.4 16.8 36.4 24.4 62 101 E N S S- 0 0 43 -2,-2.1 66,-0.1 64,-0.2 67,-0.0 -0.589 79.7-139.9-112.5-175.0 13.0 36.4 24.1 63 102 E D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.1 108,-0.2 -0.475 54.8 104.0-149.9 70.6 10.8 33.4 24.7 64 103 E Y E + J 0 58B 24 -6,-1.9 -6,-2.9 -33,-0.3 2,-0.3 -0.980 33.1 176.6-146.4 157.5 7.9 33.3 22.1 65 104 E G E -HJ 30 57B 0 -35,-1.9 -35,-1.9 -2,-0.3 2,-0.4 -0.964 15.7-142.9-153.3 162.3 7.0 31.3 19.0 66 105 E I E -HJ 29 56B 5 -10,-2.3 -11,-2.9 -2,-0.3 -10,-1.5 -0.992 5.6-158.9-138.5 141.8 4.1 31.1 16.7 67 106 E V E -HJ 28 54B 0 -39,-2.4 -39,-1.9 -2,-0.4 2,-0.5 -0.980 15.4-136.3-123.0 130.8 2.4 28.2 14.8 68 107 E R E -HJ 27 53B 99 -15,-2.9 -15,-1.9 -2,-0.4 -41,-0.2 -0.733 26.0-121.6 -88.8 128.7 0.3 28.5 11.8 69 108 E Y E + J 0 52B 23 -43,-2.1 -17,-0.3 -2,-0.5 -43,-0.2 -0.508 35.6 168.6 -69.8 133.1 -2.8 26.4 11.8 70 109 E T + 0 0 74 -19,-2.7 2,-0.7 -2,-0.2 -18,-0.2 0.422 54.0 96.6-117.4 -10.1 -3.1 23.8 9.0 71 110 E N - 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