==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE 12-SEP-97 1AU9 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR M.WHITLOW,A.J.HOWARD,J.F.WOOD . 275 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10171.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.1 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 22 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 2 1 1 0 0 0 2 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 3 1 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 PARALLEL BRIDGES PER LADDER . 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 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 1 A A 0 0 125 0, 0.0 79,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.7 -9.9 60.7 32.4 2 2 A Q - 0 0 44 77,-0.2 2,-0.3 75,-0.2 79,-0.2 -0.837 360.0-154.1-101.2 141.4 -6.5 59.2 31.5 3 3 A S - 0 0 78 77,-2.9 79,-0.2 -2,-0.4 76,-0.0 -0.858 11.4-135.6-110.6 150.1 -4.0 58.2 34.2 4 4 A V - 0 0 68 -2,-0.3 79,-0.1 77,-0.2 77,-0.1 -0.959 26.5-125.9-107.1 114.3 -0.2 58.0 33.6 5 5 A P >> - 0 0 18 0, 0.0 3,-1.2 0, 0.0 4,-1.1 -0.315 21.4-117.9 -55.8 135.5 1.1 54.9 35.2 6 6 A Y H 3> S+ 0 0 74 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.798 112.2 61.3 -43.3 -43.3 4.0 55.8 37.7 7 7 A G H 3> S+ 0 0 1 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.797 98.0 55.4 -59.6 -38.4 6.4 53.7 35.5 8 8 A V H <4>S+ 0 0 2 -3,-1.2 5,-1.7 1,-0.2 3,-0.4 0.938 114.0 40.4 -61.1 -46.1 5.9 55.8 32.4 9 9 A S H ><5S+ 0 0 63 -4,-1.1 3,-0.9 1,-0.2 -2,-0.2 0.776 107.9 63.1 -69.5 -38.1 6.9 59.0 34.4 10 10 A Q H 3<5S+ 0 0 34 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.797 105.5 44.5 -62.8 -34.6 9.7 57.2 36.2 11 11 A I T 3<5S- 0 0 0 -4,-1.4 259,-2.8 -3,-0.4 260,-0.6 0.358 116.2-117.2 -90.4 3.1 11.6 56.5 33.0 12 12 A K T X>5 + 0 0 85 -3,-0.9 3,-1.0 257,-0.2 4,-0.7 0.670 65.7 143.8 70.6 28.9 10.9 60.1 31.9 13 13 A A H >>< + 0 0 0 -5,-1.7 4,-1.8 1,-0.2 3,-1.1 0.874 61.7 65.5 -59.4 -41.8 8.8 59.3 28.8 14 14 A P H 3> S+ 0 0 41 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.802 91.4 65.4 -58.2 -25.0 6.4 62.3 29.2 15 15 A A H <> S+ 0 0 29 -3,-1.0 4,-0.6 1,-0.2 -2,-0.2 0.919 106.7 41.9 -63.0 -42.1 9.4 64.7 28.5 16 16 A L H X<>S+ 0 0 2 -3,-1.1 5,-2.6 -4,-0.7 3,-0.7 0.848 108.9 57.8 -71.6 -37.1 9.6 63.2 25.0 17 17 A H H ><5S+ 0 0 34 -4,-1.8 3,-1.6 1,-0.3 -2,-0.2 0.921 102.5 56.2 -58.2 -42.0 5.9 63.2 24.5 18 18 A S H 3<5S+ 0 0 109 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.707 105.0 52.3 -60.0 -31.1 5.8 66.9 25.1 19 19 A Q T <<5S- 0 0 112 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.423 125.9 -99.1 -81.1 -14.1 8.3 67.4 22.3 20 20 A G T < 5S+ 0 0 56 -3,-1.6 2,-0.7 -4,-0.4 -3,-0.2 0.565 83.7 129.2 102.6 10.0 6.2 65.5 19.8 21 21 A Y < + 0 0 75 -5,-2.6 -1,-0.3 1,-0.1 -2,-0.2 -0.908 11.4 140.1-100.1 110.9 8.1 62.2 20.1 22 22 A a S S- 0 0 21 -2,-0.7 65,-2.6 63,-0.1 66,-0.5 0.217 76.5 -87.7-134.1 11.3 5.8 59.3 20.7 23 23 A G > + 0 0 0 210,-0.3 3,-2.0 64,-0.2 66,-0.4 0.580 59.8 177.9 92.2 15.2 7.1 56.5 18.5 24 24 A S T 3 + 0 0 59 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.213 69.1 8.2 -56.5 138.0 5.3 57.2 15.2 25 25 A N T 3 S+ 0 0 145 62,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.527 95.7 128.1 68.1 10.3 6.2 54.9 12.4 26 26 A V < - 0 0 7 -3,-2.0 63,-3.3 61,-0.2 2,-0.6 -0.895 53.8-141.6 -97.9 129.6 8.2 52.6 14.7 27 27 A K E -a 89 0A 73 -2,-0.5 93,-2.4 91,-0.2 94,-2.2 -0.817 20.3-174.9 -96.7 115.6 7.1 48.9 14.4 28 28 A V E -ab 90 121A 0 61,-3.0 63,-2.7 -2,-0.6 2,-0.6 -0.972 11.1-153.5-116.5 125.9 7.1 47.2 17.8 29 29 A A E -ab 91 122A 0 92,-2.8 94,-3.1 -2,-0.5 2,-0.9 -0.840 1.5-157.7 -99.7 121.0 6.3 43.4 18.0 30 30 A V E -ab 92 123A 1 61,-3.4 63,-2.3 -2,-0.6 2,-0.9 -0.872 9.4-164.4 -97.2 104.7 4.9 42.2 21.3 31 31 A I E +ab 93 124A 0 92,-2.4 94,-0.6 -2,-0.9 2,-0.2 -0.764 51.4 86.5 -94.9 104.2 5.8 38.4 21.2 32 32 A D E S-a 94 0A 0 61,-2.4 63,-2.8 -2,-0.9 64,-1.6 -0.657 94.9 -32.5-166.2-144.8 3.5 37.1 23.9 33 33 A S S S- 0 0 1 1,-0.3 28,-0.4 61,-0.2 29,-0.3 0.300 94.4 -91.1 -87.5 13.5 -0.0 35.8 24.5 34 34 A G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.440 40.2 -99.8 103.3 177.2 -1.7 38.0 21.8 35 35 A I - 0 0 0 22,-1.7 2,-1.1 -2,-0.2 57,-0.1 -0.978 24.6-119.8-140.3 134.1 -3.2 41.5 22.2 36 36 A D > - 0 0 18 -2,-0.4 3,-1.5 1,-0.2 23,-0.2 -0.590 27.1-170.1 -74.5 103.6 -7.0 42.2 22.5 37 37 A S T 3 S+ 0 0 56 21,-1.2 7,-0.3 -2,-1.1 -1,-0.2 0.621 78.4 68.5 -72.4 -11.2 -7.4 44.4 19.5 38 38 A S T 3 S+ 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.537 70.4 115.9 -82.3 -11.9 -10.9 45.4 20.6 39 39 A H X - 0 0 3 -3,-1.5 3,-1.8 1,-0.2 169,-0.0 -0.394 65.5-141.1 -64.0 128.7 -9.6 47.3 23.6 40 40 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.697 98.5 55.2 -63.1 -22.5 -10.5 51.0 23.1 41 41 A D T 3 S+ 0 0 0 33,-0.1 34,-2.7 36,-0.0 2,-0.3 0.250 102.9 65.8 -94.2 5.9 -7.1 52.1 24.5 42 42 A L < - 0 0 7 -3,-1.8 2,-0.4 32,-0.2 32,-0.1 -0.960 59.0-158.7-123.2 155.7 -5.0 50.1 22.0 43 43 A K - 0 0 153 -2,-0.3 47,-0.7 30,-0.3 2,-0.5 -0.947 12.3-163.1-130.5 109.1 -4.4 50.2 18.3 44 44 A V E -c 90 0A 24 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.810 7.1-172.2 -93.9 127.4 -3.1 47.0 16.8 45 45 A A E - 0 0 59 45,-3.0 2,-0.3 -2,-0.5 46,-0.2 0.704 58.0 -57.7 -87.9 -27.7 -1.6 47.3 13.3 46 46 A G E +c 91 0A 15 44,-1.0 46,-2.5 11,-0.0 2,-0.3 -0.963 57.3 156.1 175.4-163.5 -1.1 43.7 12.5 47 47 A G E -c 92 0A 27 -2,-0.3 2,-0.3 44,-0.2 46,-0.2 -0.959 27.5-108.0 145.9-168.9 0.5 40.4 13.6 48 48 A A E -c 93 0A 19 44,-2.1 46,-2.8 -2,-0.3 2,-0.5 -0.977 15.0-129.0-157.3 153.5 0.4 36.7 13.4 49 49 A S E +c 94 0A 29 -2,-0.3 46,-0.2 6,-0.3 44,-0.0 -0.973 18.1 175.5-115.4 134.0 -0.3 33.7 15.5 50 50 A F + 0 0 51 44,-3.3 45,-0.2 -2,-0.5 5,-0.1 0.123 52.2 106.5-113.9 12.3 2.1 30.7 15.9 51 51 A V B > -J 54 0B 3 3,-0.5 3,-1.1 43,-0.4 45,-0.1 -0.875 64.6-147.4 -93.8 119.4 0.1 28.8 18.5 52 52 A P T 3 S+ 0 0 91 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.860 95.0 42.1 -59.7 -39.1 -1.5 25.9 16.6 53 53 A S T 3 S+ 0 0 105 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.458 114.6 50.9 -88.1 -3.1 -4.7 25.8 18.7 54 54 A E B < +J 51 0B 34 -3,-1.1 -3,-0.5 1,-0.1 -1,-0.2 -0.769 61.1 171.7-138.7 84.4 -5.2 29.6 18.8 55 55 A T + 0 0 118 -2,-0.3 -6,-0.3 -3,-0.2 -1,-0.1 0.460 54.5 82.9 -77.1 -5.5 -5.1 31.0 15.3 56 56 A N > - 0 0 62 1,-0.1 3,-1.2 3,-0.1 -1,-0.1 -0.906 54.5-168.8-107.9 115.2 -6.2 34.5 16.1 57 57 A P T 3 S+ 0 0 13 0, 0.0 -22,-1.7 0, 0.0 -1,-0.1 0.664 84.3 65.9 -72.2 -15.1 -3.4 36.8 17.3 58 58 A F T 3 S+ 0 0 63 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.237 85.6 78.7 -95.7 15.0 -6.0 39.4 18.2 59 59 A Q < - 0 0 106 -3,-1.2 2,-0.7 -23,-0.2 -23,-0.1 -0.994 62.1-165.0-121.7 117.7 -7.6 37.4 21.0 60 60 A D + 0 0 11 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.870 14.0 173.0-109.3 101.1 -5.7 37.2 24.3 61 61 A N S S+ 0 0 90 -2,-0.7 -1,-0.1 -28,-0.4 -27,-0.1 0.451 80.6 47.4 -81.0 -5.7 -7.1 34.4 26.5 62 62 A N S S- 0 0 50 -29,-0.3 -1,-0.2 34,-0.1 -28,-0.1 0.862 90.4-138.7-100.0 -55.4 -4.4 35.0 29.0 63 63 A S S > S+ 0 0 25 -30,-0.1 4,-1.7 -29,-0.1 5,-0.2 -0.073 78.3 98.1 112.0 -18.6 -4.2 38.8 29.6 64 64 A H H > S+ 0 0 35 2,-0.2 4,-2.3 1,-0.2 3,-0.2 0.920 80.9 46.9 -63.8 -46.1 -0.4 38.9 29.7 65 65 A G H > S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.839 112.2 51.3 -64.4 -41.1 0.2 40.1 26.1 66 66 A T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.4 0.923 110.4 48.1 -63.6 -41.9 -2.5 42.8 26.4 67 67 A H H X S+ 0 0 0 -4,-1.7 4,-1.4 2,-0.2 141,-0.4 0.927 112.9 47.9 -62.2 -46.6 -1.0 44.2 29.6 68 68 A V H >X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 3,-0.5 0.919 110.3 53.5 -61.3 -49.8 2.5 44.2 28.1 69 69 A A H 3X S+ 0 0 0 -4,-2.6 4,-3.3 1,-0.2 -1,-0.2 0.846 104.6 53.9 -55.7 -40.5 1.2 45.9 25.0 70 70 A G H 3X S+ 0 0 1 -4,-1.8 4,-2.2 138,-0.3 -1,-0.2 0.833 104.7 54.3 -67.1 -31.9 -0.5 48.7 27.0 71 71 A T H << S+ 0 0 6 -4,-1.4 13,-2.9 -3,-0.5 14,-0.2 0.917 115.2 41.6 -67.1 -38.9 2.8 49.5 28.7 72 72 A V H < S- 0 0 0 -4,-1.8 13,-3.2 11,-0.2 -2,-0.2 0.961 139.6 -4.1 -64.9 -56.0 4.4 49.9 25.3 73 73 A A H < + 0 0 3 -4,-3.3 -30,-0.3 10,-0.2 -3,-0.2 0.196 64.1 157.5-143.4 35.4 1.6 51.8 23.6 74 74 A A < - 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