==== 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 (SERINE PROTEINASE) 21-JAN-83 2SGA . COMPND 2 MOLECULE: PROTEINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEUS; . AUTHOR M.N.G.JAMES,A.R.SIELECKI . 181 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7184.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 41.4 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 . 9 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 0 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 1 0 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 2,-0.2 0.000 360.0 360.0 360.0 132.9 -3.7 4.8 28.5 2 17 A A > - 0 0 0 1,-0.2 3,-2.0 65,-0.1 14,-0.3 -0.528 360.0 -63.9-110.5 176.4 -5.4 4.9 25.1 3 18 A G B 3 S+a 71 0A 0 67,-3.0 69,-3.0 65,-0.4 14,-0.2 -0.213 118.6 27.0 -57.5 141.9 -7.2 7.5 22.9 4 19 A G T 3 S+ 0 0 0 12,-3.1 -1,-0.3 1,-0.3 97,-0.2 0.305 91.9 123.8 87.6 -5.7 -10.4 8.8 24.5 5 29 A E < - 0 0 47 -3,-2.0 11,-2.8 1,-0.1 -1,-0.3 -0.467 68.7 -88.1 -88.8 159.1 -9.4 8.2 28.1 6 30 A A E -C 15 0B 41 9,-0.2 2,-0.4 -2,-0.2 9,-0.2 -0.322 37.3-176.8 -67.7 139.7 -9.3 10.9 30.8 7 31 A I E -C 14 0B 0 7,-2.3 7,-2.8 -2,-0.1 2,-0.3 -0.975 14.8-168.5-129.7 140.8 -6.2 13.1 31.4 8 32 A T E -C 13 0B 57 -2,-0.4 34,-2.8 5,-0.2 2,-0.3 -0.915 24.5-171.7-135.9 159.7 -6.3 15.6 34.2 9 33 A T E > S-C 12 0B 15 3,-2.1 3,-3.0 -2,-0.3 32,-0.1 -0.931 74.1 -43.6-147.4 120.9 -4.5 18.5 35.8 10 34 A G T 3 S- 0 0 80 -2,-0.3 -1,-0.1 1,-0.3 32,-0.1 -0.283 126.7 -22.7 52.9-130.4 -5.6 19.7 39.2 11 39 A G T 3 S+ 0 0 90 -3,-0.1 -1,-0.3 2,-0.0 2,-0.3 0.412 116.9 102.6 -88.4 -0.5 -9.4 19.7 38.9 12 40 A S E < -C 9 0B 45 -3,-3.0 -3,-2.1 22,-0.1 2,-0.4 -0.672 50.7-165.2 -89.0 147.5 -9.6 19.9 35.1 13 41 A R E +C 8 0B 107 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.989 16.3 157.0-134.3 134.9 -10.3 16.9 32.8 14 42 A a E -C 7 0B 8 -7,-2.8 -7,-2.3 -2,-0.4 2,-0.3 -0.678 38.3-105.4-131.7-170.6 -9.8 16.5 29.1 15 43 A S E -C 6 0B 0 122,-3.1 16,-0.4 -9,-0.2 2,-0.3 -0.880 29.2-109.0-124.5 151.2 -9.5 13.3 27.0 16 44 A L - 0 0 0 -11,-2.8 -12,-3.1 -2,-0.3 124,-0.6 -0.604 26.3-164.3 -77.6 140.3 -6.3 11.9 25.3 17 45 A G - 0 0 0 12,-2.9 2,-0.3 1,-0.3 123,-0.2 0.940 59.3 -28.0 -87.0 -75.1 -6.4 12.3 21.5 18 46 A F E -D 29 0C 4 11,-0.8 11,-3.1 -15,-0.1 2,-0.4 -0.994 53.6-121.6-146.9 142.9 -3.7 9.9 20.2 19 47 A N E +D 28 0C 3 49,-0.4 162,-2.3 -2,-0.3 2,-0.3 -0.690 43.9 175.2 -82.1 136.0 -0.4 8.5 21.4 20 48 A V E -DE 27 180C 0 7,-2.8 7,-3.0 -2,-0.4 2,-0.4 -0.878 28.0-124.0-137.3 171.0 2.4 9.5 19.1 21 48AA S E -DE 26 179C 20 158,-3.0 158,-2.0 -2,-0.3 2,-0.5 -0.956 11.1-168.0-121.4 138.2 6.1 9.3 18.7 22 48BA V E > S-DE 25 178C 30 3,-2.4 3,-2.2 -2,-0.4 156,-0.2 -0.976 87.2 -28.0-121.6 106.6 8.5 12.2 18.2 23 48CA N T 3 S- 0 0 161 -2,-0.5 -1,-0.1 154,-0.5 3,-0.1 0.878 127.1 -49.6 51.9 44.3 11.9 10.8 17.2 24 48DA G T 3 S+ 0 0 68 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.344 112.2 122.7 78.3 -2.4 11.0 7.6 19.1 25 49 A V E < -D 22 0C 48 -3,-2.2 -3,-2.4 1,-0.0 2,-0.2 -0.871 65.1-120.7 -96.1 122.8 10.0 9.5 22.3 26 50 A A E +D 21 0C 17 -2,-0.5 35,-1.7 -5,-0.2 2,-0.3 -0.430 42.2 160.6 -69.4 129.9 6.4 8.7 23.4 27 51 A H E -DF 20 60C 17 -7,-3.0 -7,-2.8 33,-0.3 2,-0.4 -0.832 30.3-131.6-139.2 169.6 4.0 11.7 23.6 28 52 A A E -DF 19 59C 1 31,-2.7 31,-2.3 -2,-0.3 2,-0.3 -0.998 12.9-143.3-127.4 132.4 0.2 12.2 23.6 29 53 A L E +DF 18 58C 0 -11,-3.1 -12,-2.9 -2,-0.4 -11,-0.8 -0.708 31.9 153.0 -93.1 147.3 -1.8 14.7 21.5 30 54 A T E - F 0 57C 0 27,-2.2 27,-1.7 -2,-0.3 2,-0.2 -0.790 50.3 -56.3-152.6-174.3 -4.8 16.5 23.1 31 55 A A >> - 0 0 0 -16,-0.4 4,-2.2 25,-0.2 3,-0.8 -0.564 37.8-135.2 -76.1 145.9 -6.6 19.8 22.6 32 56 A G H 3> S+ 0 0 0 18,-0.3 4,-2.4 1,-0.2 19,-0.2 0.807 105.2 62.2 -63.1 -34.8 -4.7 23.0 22.9 33 57 A H H 34 S+ 0 0 55 2,-0.2 -1,-0.2 1,-0.2 4,-0.2 0.755 108.0 46.5 -66.3 -22.7 -7.4 24.6 25.0 34 58 A a H X> S+ 0 0 0 -3,-0.8 3,-2.1 2,-0.2 4,-0.5 0.934 111.4 47.0 -77.8 -55.9 -6.6 21.8 27.5 35 59 A T H 3< S+ 0 0 0 -4,-2.2 3,-0.5 1,-0.3 -2,-0.2 0.763 99.9 69.1 -62.2 -25.5 -2.8 22.1 27.4 36 62 A N T 3< S+ 0 0 70 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.760 89.9 67.9 -61.3 -25.8 -3.0 25.9 27.8 37 63 A I T <4 S- 0 0 92 -3,-2.1 2,-0.3 -4,-0.2 -1,-0.2 0.902 115.8 -20.5 -59.1 -49.4 -4.2 25.2 31.4 38 64 A S < - 0 0 33 -4,-0.5 -1,-0.2 -3,-0.5 8,-0.0 -0.976 42.1-130.5-156.5 161.8 -1.0 23.7 32.9 39 65 A A S S+ 0 0 42 -2,-0.3 7,-2.9 -3,-0.1 2,-0.6 0.585 91.1 80.1 -87.6 -17.3 2.3 22.1 32.1 40 65AA S E +G 45 0C 83 5,-0.2 2,-0.3 -3,-0.0 5,-0.2 -0.856 58.0 168.2-103.0 117.8 1.6 19.3 34.6 41 66 A W E > -G 44 0C 14 3,-2.8 3,-1.0 -2,-0.6 -32,-0.2 -0.863 49.2-108.4-123.2 159.5 -0.7 16.4 33.6 42 84 A S T 3 S+ 0 0 72 -34,-2.8 -33,-0.1 -2,-0.3 3,-0.1 0.827 121.1 40.3 -49.0 -41.6 -1.6 13.0 35.1 43 85 A I T 3 S- 0 0 21 -35,-0.2 19,-2.8 1,-0.1 20,-0.5 0.522 125.5 -68.3 -89.7 -10.1 0.4 11.4 32.3 44 86 A G E < -GH 41 61C 4 -3,-1.0 -3,-2.8 17,-0.3 2,-0.4 -0.993 68.8 -31.6 158.5-157.3 3.4 13.7 32.0 45 87 A T E -GH 40 60C 84 15,-1.6 15,-3.1 -2,-0.3 -5,-0.2 -0.905 51.1-115.8-110.6 135.8 4.7 17.1 31.1 46 88 A R E + H 0 59C 79 -7,-2.9 13,-0.3 -2,-0.4 3,-0.1 -0.434 30.5 175.4 -62.4 130.8 3.3 19.5 28.4 47 89 A T E + 0 0 83 11,-2.5 2,-0.3 1,-0.3 12,-0.2 0.392 64.6 8.8-116.9 1.3 5.9 20.1 25.6 48 90 A G E - H 0 58C 15 10,-1.3 10,-2.4 -9,-0.0 -1,-0.3 -0.927 56.6-177.7-174.0 151.0 3.8 22.2 23.2 49 91 A T E - H 0 57C 51 -2,-0.3 2,-0.3 8,-0.2 8,-0.2 -0.974 5.2-177.9-157.3 145.5 0.5 24.0 23.0 50 93 A S E + H 0 56C 31 6,-2.3 6,-1.9 -2,-0.3 -18,-0.3 -0.805 18.6 172.5-151.2 103.1 -1.5 26.0 20.4 51 94 A F + 0 0 33 -2,-0.3 2,-0.2 -19,-0.2 4,-0.2 -0.901 48.5 19.1-164.8 140.4 -4.9 27.6 21.1 52 99AA P S S+ 0 0 55 0, 0.0 2,-2.2 0, 0.0 70,-0.2 0.451 121.0 36.3 -79.7-151.4 -6.8 29.5 19.8 53 100 A N B S+i 122 0D 88 68,-2.1 70,-2.4 -2,-0.2 2,-0.2 -0.603 135.7 24.4 80.0 -75.2 -6.3 29.8 16.0 54 101 A N S S- 0 0 19 -2,-2.2 70,-0.1 68,-0.2 71,-0.0 -0.420 78.0-145.4-100.5 178.2 -5.4 26.1 16.2 55 102 A D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.2 112,-0.3 -0.435 54.7 105.3-146.3 71.4 -6.6 23.7 18.9 56 103 A Y E + H 0 50C 22 -6,-1.9 -6,-2.3 -25,-0.3 2,-0.3 -0.972 32.0 170.2-147.0 159.8 -3.8 21.1 19.6 57 104 A G E -FH 30 49C 0 -27,-1.7 -27,-2.2 -2,-0.3 2,-0.4 -0.942 19.0-138.9-161.7 165.0 -1.2 20.5 22.3 58 105 A I E -FH 29 48C 3 -10,-2.4 -11,-2.5 -2,-0.3 -10,-1.3 -0.992 7.0-162.2-143.6 141.7 1.3 17.7 23.1 59 106 A I E -FH 28 46C 0 -31,-2.3 -31,-2.7 -2,-0.4 2,-0.5 -0.996 18.1-134.4-126.8 129.7 2.4 16.0 26.3 60 107 A R E -FH 27 45C 134 -15,-3.1 -15,-1.6 -2,-0.4 -33,-0.3 -0.713 32.7-119.2 -84.9 129.2 5.5 13.9 26.8 61 108 A H E - H 0 44C 9 -35,-1.7 -17,-0.3 -2,-0.5 -35,-0.1 -0.458 11.2-153.8 -68.4 134.5 4.7 10.7 28.8 62 109 A S S S+ 0 0 96 -19,-2.8 -1,-0.1 1,-0.3 -18,-0.1 0.807 96.7 43.0 -72.1 -29.3 6.4 10.1 32.2 63 110 A N > - 0 0 91 -20,-0.5 3,-2.1 1,-0.1 -1,-0.3 -0.935 69.6-169.3-120.1 98.3 5.8 6.4 31.6 64 111 A P G > S+ 0 0 88 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.708 85.2 69.5 -58.7 -25.1 6.6 5.5 27.9 65 112 A A G 3 S+ 0 0 90 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.683 90.8 62.4 -66.9 -16.6 5.0 2.0 28.6 66 113 A A G < + 0 0 24 -3,-2.1 2,-2.0 1,-0.1 -1,-0.3 0.401 69.8 108.3 -85.5 -5.5 1.6 3.8 28.8 67 114 A A < - 0 0 19 -3,-1.6 2,-0.6 -4,-0.1 -65,-0.1 -0.583 51.2-177.1 -80.1 79.1 1.7 5.0 25.2 68 115 A D - 0 0 36 -2,-2.0 2,-1.8 -67,-1.2 -49,-0.4 -0.672 22.6-145.6 -81.5 112.8 -1.0 2.7 23.9 69 116 A G + 0 0 13 -2,-0.6 12,-2.1 -67,-0.1 2,-0.3 -0.220 69.4 80.8 -76.9 49.1 -1.4 3.1 20.1 70 117 A R E S- B 0 80A 89 -2,-1.8 -67,-3.0 10,-0.2 2,-0.4 -0.840 75.8-116.1-142.6 172.7 -5.2 2.5 20.2 71 118 A V E -aB 3 79A 0 8,-2.4 8,-3.2 -2,-0.3 2,-0.3 -0.981 30.9-123.4-117.4 131.2 -8.5 4.2 20.9 72 119 A Y E - 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