==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-APR-86 1SGC . COMPND 2 MOLECULE: PROTEINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; . AUTHOR L.T.J.DELBAERE,G.D.BRAYER . 185 3 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7108.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 41.6 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 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 2.2 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 . 8 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 0 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 . 1 1 4 3 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 . 1 1 0 0 1 0 0 0 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 A I 0 0 52 0, 0.0 67,-1.2 0, 0.0 69,-0.2 0.000 360.0 360.0 360.0 134.5 -3.8 4.8 28.4 2 17 A A > - 0 0 0 1,-0.2 3,-1.6 65,-0.1 14,-0.3 -0.424 360.0 -55.3-112.4 177.7 -5.4 4.9 25.0 3 18 A G B 3 S+a 71 0A 0 67,-3.4 69,-2.8 1,-0.2 14,-0.2 -0.298 119.8 19.3 -55.1 139.7 -7.3 7.3 22.8 4 19 A G T 3 S+ 0 0 0 12,-3.3 -1,-0.2 1,-0.3 97,-0.2 0.408 91.8 128.0 78.7 1.7 -10.3 8.9 24.4 5 29 A E < - 0 0 48 -3,-1.6 11,-3.0 11,-0.1 -1,-0.3 -0.555 66.7 -84.6 -90.0 164.2 -9.3 8.2 28.0 6 30 A A E +C 15 0B 43 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.296 39.5 179.2 -68.4 140.3 -9.2 10.8 30.8 7 31 A I E -C 14 0B 1 7,-2.1 7,-2.4 -2,-0.1 2,-0.3 -0.979 15.9-171.9-132.1 136.5 -6.1 13.0 31.4 8 32 A T E -C 13 0B 54 -2,-0.3 34,-2.4 5,-0.2 2,-0.3 -0.854 24.0-164.7-133.8 167.1 -6.3 15.6 34.2 9 33 A T E > S-C 12 0B 16 3,-2.1 3,-3.5 -2,-0.3 32,-0.1 -0.914 73.2 -46.0-147.5 115.6 -4.5 18.5 35.7 10 34 A G T 3 S- 0 0 78 -2,-0.3 -1,-0.2 1,-0.3 32,-0.1 -0.315 129.2 -18.6 55.2-130.0 -5.5 19.6 39.2 11 39 A G T 3 S+ 0 0 93 -3,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.345 116.9 104.4 -82.4 4.4 -9.3 19.6 39.0 12 40 A S E < -C 9 0B 42 -3,-3.5 -3,-2.1 22,-0.0 2,-0.4 -0.691 49.0-165.1 -92.7 144.1 -9.4 19.8 35.1 13 41 A R E +C 8 0B 108 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.981 17.0 155.2-131.4 135.1 -10.3 16.9 32.8 14 42 A a E -C 7 0B 7 -7,-2.4 -7,-2.1 -2,-0.4 2,-0.3 -0.631 38.9-109.3-134.4-178.6 -9.8 16.4 29.1 15 43 A S E -C 6 0B 0 122,-3.0 16,-0.4 -9,-0.2 2,-0.3 -0.908 30.1-107.6-120.0 152.4 -9.5 13.2 27.0 16 44 A L - 0 0 0 -11,-3.0 -12,-3.3 -2,-0.3 124,-0.6 -0.592 25.8-164.0 -74.6 139.4 -6.3 11.9 25.3 17 45 A G - 0 0 0 12,-2.6 2,-0.3 -2,-0.3 123,-0.2 0.966 61.0 -24.2 -86.3 -71.7 -6.4 12.3 21.5 18 46 A F E -D 29 0C 3 11,-0.8 11,-2.9 -15,-0.1 2,-0.4 -0.990 52.3-123.1-147.6 144.7 -3.7 10.0 20.2 19 47 A N E +D 28 0C 4 -2,-0.3 162,-2.0 49,-0.3 2,-0.3 -0.739 45.2 172.3 -84.9 129.6 -0.5 8.4 21.4 20 48 A V E -DE 27 180C 0 7,-3.4 7,-2.7 -2,-0.4 2,-0.4 -0.874 28.6-124.3-136.1 176.2 2.3 9.4 19.1 21 48AA S E -DE 26 179C 18 158,-3.0 158,-1.9 -2,-0.3 2,-0.5 -0.942 11.4-169.7-126.0 139.3 6.1 9.3 18.6 22 48BA V E > S-DE 25 178C 31 3,-2.3 3,-2.5 -2,-0.4 156,-0.2 -0.968 86.4 -26.1-123.6 109.4 8.5 12.2 18.1 23 48CA N T 3 S- 0 0 158 154,-0.5 3,-0.1 -2,-0.5 -1,-0.1 0.886 127.9 -50.8 51.0 42.1 12.0 10.8 17.2 24 48DA G T 3 S+ 0 0 67 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.250 111.7 123.5 80.6 -7.6 11.0 7.7 19.1 25 49 A V E < -D 22 0C 48 -3,-2.5 -3,-2.3 1,-0.1 2,-0.2 -0.787 63.6-119.4 -90.0 127.0 9.9 9.5 22.2 26 50 A A E +D 21 0C 17 -2,-0.5 35,-1.7 -5,-0.2 2,-0.3 -0.368 43.3 156.3 -74.6 128.3 6.3 8.8 23.4 27 51 A H E -DF 20 60C 17 -7,-2.7 -7,-3.4 33,-0.3 2,-0.4 -0.898 30.6-132.1-140.0 170.7 4.0 11.7 23.6 28 52 A A E -DF 19 59C 1 31,-2.8 31,-2.1 -2,-0.3 2,-0.3 -0.997 11.8-140.8-132.7 138.1 0.2 12.2 23.5 29 53 A L E +DF 18 58C 0 -11,-2.9 -12,-2.6 -2,-0.4 -11,-0.8 -0.707 32.0 151.8 -93.9 147.6 -1.8 14.7 21.6 30 54 A T E - F 0 57C 0 27,-2.0 27,-1.6 -2,-0.3 2,-0.2 -0.747 51.1 -54.8-157.0-172.4 -4.8 16.4 23.1 31 55 A A > - 0 0 0 -16,-0.4 4,-1.9 25,-0.2 3,-0.3 -0.541 37.9-136.0 -79.8 152.4 -6.7 19.7 22.6 32 56 A G H > S+ 0 0 0 18,-0.3 4,-2.0 1,-0.2 19,-0.2 0.833 104.9 60.3 -71.7 -28.3 -4.7 22.9 22.9 33 57 A H H 4 S+ 0 0 27 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.766 109.1 48.3 -74.0 -18.5 -7.4 24.7 25.0 34 58 A a H >> S+ 0 0 0 -3,-0.3 3,-1.5 2,-0.1 4,-0.6 0.930 111.3 45.3 -78.3 -53.8 -6.6 21.8 27.4 35 59 A T H 3< S+ 0 0 0 -4,-1.9 3,-0.3 1,-0.3 -2,-0.2 0.760 100.4 69.9 -66.3 -19.7 -2.8 22.0 27.4 36 62 A N T 3< S+ 0 0 73 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.1 0.744 90.0 67.4 -65.0 -23.5 -3.0 25.9 27.8 37 63 A I T <4 S- 0 0 93 -3,-1.5 2,-0.3 -4,-0.3 -1,-0.2 0.921 116.0 -20.1 -60.6 -52.2 -4.2 25.2 31.3 38 64 A S < - 0 0 33 -4,-0.6 -1,-0.2 -3,-0.3 3,-0.0 -0.985 41.4-131.1-154.7 165.6 -1.0 23.7 32.8 39 65 A A S S+ 0 0 38 -2,-0.3 7,-2.7 -3,-0.1 2,-0.6 0.579 90.6 79.0 -92.6 -13.5 2.3 22.1 32.0 40 65AA S E +G 45 0C 81 5,-0.2 2,-0.3 19,-0.0 5,-0.2 -0.871 57.0 166.6-109.5 118.6 1.6 19.3 34.6 41 66 A W E > -G 44 0C 12 3,-2.4 3,-1.2 -2,-0.6 -32,-0.2 -0.850 50.5-107.2-123.5 154.0 -0.7 16.4 33.6 42 84 A S T 3 S+ 0 0 77 -34,-2.4 -33,-0.1 -2,-0.3 3,-0.1 0.841 121.7 42.2 -48.5 -36.2 -1.5 13.0 35.2 43 85 A I T 3 S- 0 0 22 -35,-0.2 19,-2.4 1,-0.1 20,-0.6 0.483 124.9 -69.0 -95.7 -3.4 0.5 11.4 32.3 44 86 A G E < -GH 41 61C 4 -3,-1.2 -3,-2.4 17,-0.3 2,-0.4 -0.996 67.6 -33.8 156.3-160.5 3.4 13.7 32.0 45 87 A T E -GH 40 60C 81 15,-1.2 15,-3.3 -2,-0.3 2,-0.2 -0.860 51.5-116.7-109.5 135.1 4.7 17.2 31.0 46 88 A R E + H 0 59C 75 -7,-2.7 13,-0.3 -2,-0.4 3,-0.1 -0.524 30.0 176.6 -63.7 139.5 3.3 19.4 28.3 47 89 A T E + 0 0 84 11,-2.8 2,-0.3 1,-0.4 12,-0.2 0.417 64.9 12.6-127.8 7.0 5.8 20.1 25.6 48 90 A G E - H 0 58C 14 10,-1.4 10,-2.5 -9,-0.0 -1,-0.4 -0.930 56.7-179.6-171.7 148.7 3.8 22.1 23.2 49 91 A T E - H 0 57C 51 -2,-0.3 2,-0.3 8,-0.2 8,-0.3 -0.974 5.3-177.3-156.9 148.0 0.4 24.0 23.0 50 93 A S E + H 0 56C 33 6,-2.0 6,-1.8 -2,-0.3 -18,-0.3 -0.824 19.4 172.7-149.9 97.6 -1.5 26.0 20.3 51 94 A F + 0 0 29 -2,-0.3 2,-0.2 -19,-0.2 4,-0.1 -0.878 48.6 20.5-159.5 138.2 -4.8 27.6 21.1 52 99AA P S S+ 0 0 57 0, 0.0 2,-2.3 0, 0.0 70,-0.2 0.357 121.5 33.4 -77.9-154.0 -6.7 29.5 19.8 53 100 A N B S+i 122 0D 84 68,-2.0 70,-2.2 -2,-0.2 2,-0.2 -0.483 134.6 29.7 81.2 -69.1 -6.4 29.7 16.0 54 101 A N S S- 0 0 17 -2,-2.3 70,-0.1 68,-0.2 71,-0.0 -0.454 77.0-147.3-100.6 178.5 -5.4 26.0 16.2 55 102 A D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.1 112,-0.2 -0.357 56.0 103.5-147.8 65.1 -6.7 23.6 18.9 56 103 A Y E + H 0 50C 22 -6,-1.8 -6,-2.0 -25,-0.3 2,-0.3 -0.981 33.5 169.6-144.3 158.2 -3.9 21.1 19.6 57 104 A G E -FH 30 49C 0 -27,-1.6 -27,-2.0 -2,-0.3 2,-0.4 -0.949 20.1-135.8-159.3 166.2 -1.2 20.5 22.3 58 105 A I E -FH 29 48C 3 -10,-2.5 -11,-2.8 -2,-0.3 -10,-1.4 -0.986 8.9-164.9-141.1 140.5 1.3 17.7 23.1 59 106 A I E -FH 28 46C 0 -31,-2.1 -31,-2.8 -2,-0.4 2,-0.5 -0.997 18.4-135.3-125.1 128.5 2.4 16.0 26.4 60 107 A R E -FH 27 45C 136 -15,-3.3 -15,-1.2 -2,-0.4 -33,-0.3 -0.690 32.2-117.2 -84.0 131.4 5.5 13.8 26.8 61 108 A H E - H 0 44C 10 -35,-1.7 -17,-0.3 -2,-0.5 -35,-0.1 -0.457 12.0-155.3 -68.4 134.0 4.7 10.7 28.8 62 109 A S S S+ 0 0 97 -19,-2.4 -1,-0.2 1,-0.3 -18,-0.1 0.803 97.0 43.5 -69.8 -29.4 6.3 10.1 32.2 63 110 A N > - 0 0 94 -20,-0.6 3,-2.2 1,-0.1 -1,-0.3 -0.890 69.8-170.0-123.7 98.2 5.8 6.4 31.5 64 111 A P G > S+ 0 0 87 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.744 85.6 65.4 -58.0 -29.6 6.6 5.4 27.9 65 112 A A G 3 S+ 0 0 93 1,-0.3 -2,-0.0 -39,-0.1 0, 0.0 0.648 92.3 65.0 -70.7 -13.5 5.0 2.0 28.4 66 113 A A G < S+ 0 0 21 -3,-2.2 2,-2.0 1,-0.1 -1,-0.3 0.401 70.8 107.0 -85.5 -8.3 1.6 3.8 28.8 67 114 A A < - 0 0 19 -3,-1.8 2,-0.6 -4,-0.1 -1,-0.1 -0.541 52.4-178.0 -77.7 83.4 1.8 5.0 25.2 68 115 A D - 0 0 39 -2,-2.0 2,-1.8 -67,-1.2 -49,-0.3 -0.750 23.6-145.5 -86.6 109.0 -0.9 2.7 23.8 69 116 A G + 0 0 12 -2,-0.6 12,-2.1 -67,-0.1 2,-0.3 -0.259 68.8 80.7 -69.7 46.7 -1.4 3.1 20.1 70 117 A R E S- B 0 80A 88 -2,-1.8 -67,-3.4 10,-0.2 2,-0.4 -0.818 74.4-116.7-141.6 178.8 -5.2 2.5 20.2 71 118 A V E -aB 3 79A 0 8,-2.2 8,-3.3 -2,-0.3 2,-0.4 -0.987 30.0-124.4-125.9 129.2 -8.5 4.1 20.9 72 119 A Y E - 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