==== 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 1CSO . 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) . 9787.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 66.5 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 . 19 8.1 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,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 152.7 -8.8 23.9 21.3 2 17 E S > - 0 0 8 74,-0.1 3,-1.9 76,-0.1 14,-0.3 -0.901 360.0 -47.5-148.2 178.1 -7.8 26.9 23.5 3 18 E G B 3 S+a 80 0A 0 76,-2.2 78,-0.8 74,-0.3 14,-0.2 -0.238 119.8 24.8 -54.7 133.5 -5.2 28.5 25.7 4 19 E G T 3 S+ 0 0 2 12,-3.2 -1,-0.2 1,-0.4 101,-0.2 0.050 90.5 129.8 98.6 -22.3 -3.6 26.1 28.3 5 29 E D < - 0 0 46 -3,-1.9 11,-2.8 11,-0.1 -1,-0.4 -0.252 65.5 -97.8 -64.1 150.0 -4.4 23.0 26.2 6 30 E A E -C 15 0B 26 9,-0.2 2,-0.4 96,-0.1 9,-0.3 -0.401 37.1-169.6 -70.8 144.9 -1.6 20.5 25.5 7 31 E I E -C 14 0B 0 7,-2.6 7,-3.4 132,-0.2 2,-0.5 -1.000 7.0-151.1-137.6 136.6 0.4 20.6 22.3 8 32 E Y E +CD 13 42B 43 34,-2.7 34,-3.1 -2,-0.4 5,-0.2 -0.925 14.0 176.5-114.2 135.1 2.8 18.0 21.0 9 33 E S - 0 0 2 3,-2.2 32,-0.1 -2,-0.5 29,-0.1 -0.311 53.9 -89.4-109.8-163.7 5.8 18.5 18.8 10 34 E S S S+ 0 0 93 30,-0.3 3,-0.1 -2,-0.2 31,-0.1 0.646 125.6 47.4 -85.7 -15.2 8.2 15.7 17.8 11 39 E T S S- 0 0 59 1,-0.2 2,-0.2 23,-0.2 -1,-0.1 0.850 121.8 -56.9 -92.5 -43.2 10.3 16.4 20.8 12 40 E G - 0 0 11 22,-0.1 -3,-2.2 190,-0.1 2,-0.4 -0.841 63.3 -56.4-170.6-151.5 7.8 16.7 23.7 13 41 E R E +CE 8 201B 35 188,-1.5 188,-2.8 -2,-0.2 -5,-0.2 -0.948 43.1 159.6-122.5 137.7 4.7 18.4 25.1 14 42 E a E -C 7 0B 5 -7,-3.4 -7,-2.6 -2,-0.4 2,-0.4 -0.597 35.7-102.5-132.1-165.7 4.0 22.1 25.7 15 43 E S E -C 6 0B 0 126,-2.5 16,-0.4 -9,-0.3 2,-0.3 -0.964 28.2-109.7-128.3 150.5 0.9 24.2 26.1 16 44 E L - 0 0 0 -11,-2.8 -12,-3.2 -2,-0.4 14,-0.2 -0.569 26.1-162.5 -76.6 130.9 -0.9 26.5 23.7 17 45 E G - 0 0 0 12,-2.9 2,-0.3 1,-0.3 13,-0.2 0.956 59.6 -29.6 -77.4 -80.2 -0.6 30.2 24.8 18 46 E F E -F 29 0B 5 11,-0.5 11,-2.8 -15,-0.1 2,-0.4 -0.994 54.3-116.8-141.5 152.5 -3.3 32.1 22.9 19 47 E N E +F 28 0B 4 -2,-0.3 166,-0.5 58,-0.3 2,-0.3 -0.708 45.3 172.0 -86.1 129.6 -5.1 31.8 19.7 20 48 E V E -FG 27 184B 0 7,-2.2 7,-2.4 -2,-0.4 2,-0.3 -0.840 13.0-160.7-133.8 171.7 -4.4 34.8 17.5 21 48AE R E -FG 26 183B 90 162,-1.9 162,-1.7 -2,-0.3 2,-0.4 -0.993 18.8-155.6-155.7 161.1 -5.0 36.0 14.0 22 48BE S E > S-F 25 0B 53 3,-2.3 3,-2.7 -2,-0.3 2,-0.5 -0.964 78.6 -44.9-138.9 114.0 -4.0 38.4 11.2 23 48CE G T 3 S- 0 0 75 -2,-0.4 159,-0.0 1,-0.3 0, 0.0 -0.436 125.0 -25.5 63.7-111.6 -6.8 39.0 8.7 24 48DE S T 3 S+ 0 0 108 -2,-0.5 2,-0.5 -3,-0.1 -1,-0.3 0.175 114.5 105.7-117.8 12.2 -8.2 35.6 8.1 25 49 E T E < -F 22 0B 55 -3,-2.7 -3,-2.3 43,-0.0 2,-0.4 -0.862 58.2-151.2 -98.9 124.8 -5.1 33.7 8.9 26 50 E Y E +F 21 0B 82 -2,-0.5 43,-2.3 -5,-0.2 2,-0.2 -0.815 22.7 160.3-101.0 135.9 -5.1 31.9 12.3 27 51 E Y E -FH 20 68B 37 -7,-2.4 -7,-2.2 -2,-0.4 2,-0.3 -0.783 25.6-139.2-132.8-179.7 -2.1 31.1 14.4 28 52 E F E -FH 19 67B 0 39,-1.5 39,-2.0 -2,-0.2 2,-0.3 -0.989 15.4-134.6-145.8 141.1 -1.4 30.3 18.0 29 53 E L E +FH 18 66B 0 -11,-2.8 -12,-2.9 -2,-0.3 -11,-0.5 -0.706 32.2 150.6 -94.2 155.5 1.3 31.5 20.3 30 54 E T E - H 0 65B 0 35,-2.0 35,-1.5 -2,-0.3 112,-0.2 -0.856 50.9 -48.9-161.0-173.0 3.4 29.5 22.6 31 55 E A >> - 0 0 0 -16,-0.4 4,-1.4 -2,-0.3 3,-0.6 -0.450 39.0-135.5 -70.8 149.5 6.9 29.5 24.1 32 56 E G H 3> S+ 0 0 0 26,-0.3 4,-2.7 1,-0.2 3,-0.3 0.919 106.0 59.6 -68.6 -43.9 9.9 30.0 21.8 33 57 E H H 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.2 26,-0.1 0.708 107.5 49.3 -61.1 -12.4 11.8 27.2 23.5 34 58 E a H <4 S+ 0 0 6 -3,-0.6 -1,-0.2 1,-0.1 -2,-0.2 0.823 113.9 42.5 -91.7 -36.0 9.0 25.0 22.4 35 59 E T H >< S+ 0 0 2 -4,-1.4 3,-1.9 -3,-0.3 2,-0.5 0.699 88.6 106.6 -81.0 -21.2 8.9 26.2 18.7 36 60 E D T 3< S- 0 0 102 -4,-2.7 3,-0.1 1,-0.3 29,-0.0 -0.438 99.4 -2.7 -62.8 111.2 12.7 26.1 18.5 37 62 E G T 3 S+ 0 0 69 -2,-0.5 2,-0.4 1,-0.3 -1,-0.3 0.571 108.6 112.6 84.6 7.6 13.5 23.1 16.3 38 63 E A < + 0 0 7 -3,-1.9 -1,-0.3 1,-0.2 3,-0.1 -0.860 34.0 172.2-110.9 149.1 10.0 21.9 15.9 39 64 E T + 0 0 98 1,-0.4 15,-2.4 -2,-0.4 2,-0.3 0.707 62.8 39.3-117.7 -61.4 8.1 21.9 12.7 40 65 E T E - I 0 53B 38 13,-0.2 -1,-0.4 27,-0.0 2,-0.4 -0.682 63.9-157.9 -98.1 151.1 4.8 20.2 13.0 41 66 E W E - I 0 52B 0 11,-2.1 10,-3.6 -2,-0.3 11,-0.9 -0.992 5.3-164.4-129.9 135.5 2.4 20.3 15.9 42 67 E W E -DI 8 50B 54 -34,-3.1 -34,-2.7 -2,-0.4 8,-0.3 -0.852 24.5-136.6-118.9 156.6 -0.3 17.9 16.9 43 68 E A S S+ 0 0 33 6,-2.9 2,-0.3 -2,-0.3 7,-0.1 0.606 88.4 38.8 -83.3 -14.4 -3.3 18.0 19.3 44 78 E N S > S- 0 0 45 5,-0.6 3,-0.9 -36,-0.1 5,-0.1 -0.905 80.3-117.4-135.9 163.3 -2.7 14.6 20.8 45 79 E S T 3 S+ 0 0 76 -2,-0.3 -1,-0.1 1,-0.2 -38,-0.0 0.717 114.5 63.4 -69.7 -20.7 0.2 12.3 21.9 46 80 E A T 3 S- 0 0 66 1,-0.0 -1,-0.2 3,-0.0 -3,-0.0 0.727 102.2-137.5 -72.9 -24.1 -0.8 9.9 19.2 47 81 E R < + 0 0 84 -3,-0.9 -2,-0.1 2,-0.1 3,-0.1 0.879 67.3 124.0 68.1 37.7 -0.0 12.5 16.7 48 82 E T + 0 0 104 1,-0.2 2,-0.6 2,-0.0 -3,-0.1 0.658 60.5 61.8-100.2 -18.1 -3.1 11.7 14.8 49 83 E T S S- 0 0 52 -5,-0.1 -6,-2.9 22,-0.0 -5,-0.6 -0.931 75.7-150.8-113.7 114.9 -4.6 15.2 14.9 50 84 E V E +I 42 0B 55 -2,-0.6 -8,-0.3 -8,-0.3 3,-0.1 -0.616 17.7 179.1 -85.6 139.8 -2.5 18.0 13.3 51 85 E L E - 0 0 0 -10,-3.6 19,-2.7 1,-0.4 20,-2.4 0.874 50.4 -84.8 -99.1 -61.5 -2.6 21.5 14.4 52 86 E G E -IJ 41 69B 0 -11,-0.9 -11,-2.1 17,-0.3 -1,-0.4 -0.920 42.9 -71.1-179.5-158.5 -0.2 23.4 12.1 53 87 E T E -IJ 40 68B 48 15,-1.8 15,-3.4 -2,-0.3 -13,-0.2 -0.962 46.0 -94.8-129.6 149.1 3.5 24.3 11.5 54 88 E T E + J 0 67B 36 -15,-2.4 13,-0.3 -2,-0.4 3,-0.1 -0.324 38.1 171.9 -59.4 128.8 5.9 26.6 13.1 55 89 E S E + 0 0 49 11,-2.4 2,-0.3 1,-0.4 12,-0.2 0.452 66.8 10.8-114.9 -12.1 6.0 30.0 11.3 56 90 E G E - J 0 66B 16 10,-1.5 10,-2.3 -24,-0.0 -1,-0.4 -0.954 56.0-177.6-167.4 146.4 8.2 31.9 13.8 57 91 E S E - J 0 65B 49 -2,-0.3 2,-0.5 8,-0.3 8,-0.2 -0.914 2.6-177.5-155.6 125.3 10.4 31.3 16.8 58 93 E S E + J 0 64B 28 6,-2.8 6,-1.5 -2,-0.3 -26,-0.3 -0.891 22.8 163.2-128.3 103.7 12.4 33.6 19.0 59 94 E F + 0 0 33 -2,-0.5 2,-0.2 -27,-0.2 4,-0.1 -0.870 44.2 26.9-172.1 139.4 14.5 32.2 21.8 60 99AE P S S+ 0 0 35 0, 0.0 2,-2.2 0, 0.0 66,-0.2 0.465 120.3 34.3 -78.0-150.9 16.7 32.8 23.6 61 100 E N B S+k 126 0C 91 64,-2.8 66,-2.7 -2,-0.2 2,-0.2 -0.387 133.7 23.1 77.6 -57.2 16.8 36.5 24.4 62 101 E N S S- 0 0 44 -2,-2.2 66,-0.1 64,-0.2 67,-0.0 -0.604 78.8-138.4-117.9-174.5 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 -0.363 54.9 103.3-150.8 67.0 10.6 33.5 24.6 64 103 E Y E + J 0 58B 23 -6,-1.5 -6,-2.8 -33,-0.3 2,-0.3 -0.936 33.0 177.4-139.9 161.5 7.8 33.4 22.1 65 104 E G E -HJ 30 57B 0 -35,-1.5 -35,-2.0 -2,-0.3 2,-0.4 -0.956 15.5-144.7-158.0 156.7 6.9 31.4 18.9 66 105 E I E -HJ 29 56B 4 -10,-2.3 -11,-2.4 -2,-0.3 -10,-1.5 -0.975 6.3-159.2-133.4 146.2 4.0 31.2 16.6 67 106 E V E -HJ 28 54B 0 -39,-2.0 -39,-1.5 -2,-0.4 2,-0.4 -0.994 16.6-132.2-129.2 131.0 2.5 28.3 14.8 68 107 E R E -HJ 27 53B 109 -15,-3.4 -15,-1.8 -2,-0.4 2,-0.3 -0.687 25.1-120.3 -86.9 130.2 0.3 28.5 11.7 69 108 E Y E + J 0 52B 23 -43,-2.3 -17,-0.3 -2,-0.4 -43,-0.2 -0.527 37.5 166.0 -69.3 129.0 -2.9 26.5 11.8 70 109 E T + 0 0 71 -19,-2.7 2,-0.5 -2,-0.3 -18,-0.2 0.554 54.8 92.7-112.6 -20.5 -3.1 24.0 8.9 71 110 E N - 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