==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-MAR-90 1ST2 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR R.BOTT . 275 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10150.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 12.4 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 . 1 0.4 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 . 20 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 22.9 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 2 0 0 0 1 1 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 2 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 0 128 0, 0.0 79,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-123.5 19.7 51.8 -21.9 2 2 A Q - 0 0 50 77,-0.2 2,-0.3 75,-0.2 79,-0.2 -0.713 360.0-162.6 -96.9 140.0 17.3 48.9 -21.3 3 3 A S - 0 0 68 77,-2.2 76,-0.0 -2,-0.3 0, 0.0 -0.825 18.4-133.5-110.9 156.4 18.0 45.7 -19.5 4 4 A V - 0 0 69 -2,-0.3 5,-0.1 77,-0.1 79,-0.1 -0.953 31.4-125.8-104.6 108.9 15.9 42.5 -19.7 5 5 A P >> - 0 0 19 0, 0.0 4,-1.2 0, 0.0 3,-0.8 -0.233 16.7-122.0 -55.8 147.9 15.4 41.3 -16.1 6 6 A Y H >> S+ 0 0 134 1,-0.2 4,-2.9 2,-0.2 3,-0.5 0.918 107.9 63.1 -61.9 -41.7 16.6 37.7 -15.7 7 7 A G H 3> S+ 0 0 6 1,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.796 101.3 54.9 -50.9 -34.3 13.2 36.4 -14.4 8 8 A V H <4>S+ 0 0 2 -3,-0.8 5,-1.9 1,-0.2 3,-0.4 0.884 112.9 40.4 -66.7 -46.4 11.8 37.4 -17.8 9 9 A S H X<5S+ 0 0 49 -4,-1.2 3,-1.2 -3,-0.5 -2,-0.2 0.835 106.1 66.4 -66.3 -44.4 14.4 35.3 -19.6 10 10 A Q H 3<5S+ 0 0 12 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.647 104.8 42.9 -57.0 -23.0 14.0 32.5 -17.0 11 11 A I T 3<5S- 0 0 0 -4,-0.8 259,-2.3 -3,-0.4 260,-0.8 0.332 117.2-114.0-105.0 4.4 10.4 31.8 -18.1 12 12 A K T X>5 + 0 0 90 -3,-1.2 3,-1.0 257,-0.2 4,-0.6 0.741 66.0 147.0 67.3 29.1 11.4 32.0 -21.7 13 13 A A H >>< + 0 0 0 -5,-1.9 4,-1.9 1,-0.2 3,-1.6 0.911 65.4 64.6 -58.2 -42.3 9.4 35.2 -22.6 14 14 A P H 3> S+ 0 0 42 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.783 92.6 62.8 -53.0 -29.0 12.0 36.4 -25.1 15 15 A A H <4 S+ 0 0 26 -3,-1.0 4,-0.4 2,-0.2 -2,-0.2 0.910 104.7 45.7 -66.3 -37.9 11.4 33.4 -27.3 16 16 A L H XX>S+ 0 0 0 -3,-1.6 5,-2.4 -4,-0.6 3,-1.6 0.896 107.3 58.6 -69.6 -45.1 7.8 34.5 -27.9 17 17 A H H ><5S+ 0 0 36 -4,-1.9 3,-1.1 1,-0.3 -2,-0.2 0.960 104.2 51.6 -51.0 -45.5 8.9 38.1 -28.5 18 18 A S T 3<5S+ 0 0 105 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.717 106.8 52.5 -70.2 -12.0 11.1 36.8 -31.4 19 19 A Q T <45S- 0 0 90 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.587 128.6-102.2 -88.4 -18.0 8.1 34.9 -33.0 20 20 A G T <<5S+ 0 0 50 -4,-1.3 2,-0.6 -3,-1.1 -3,-0.2 0.669 80.3 130.1 108.3 27.8 6.3 38.2 -32.7 21 21 A Y < + 0 0 79 -5,-2.4 -1,-0.2 1,-0.1 -2,-0.2 -0.929 11.6 149.8-120.8 113.7 4.1 37.7 -29.6 22 22 A T S S- 0 0 33 -2,-0.6 65,-2.5 63,-0.1 66,-0.4 0.316 73.3 -83.3-128.4 12.6 4.3 40.5 -27.1 23 23 A G > + 0 0 0 210,-0.3 3,-2.0 1,-0.2 66,-0.4 0.488 64.4 176.7 98.6 8.1 0.9 40.6 -25.5 24 24 A S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.241 64.7 3.1 -49.2 132.3 -0.9 42.7 -28.1 25 25 A N T 3 S+ 0 0 145 62,-0.7 2,-0.6 1,-0.2 -1,-0.3 0.424 96.7 129.2 73.0 5.8 -4.6 43.5 -27.6 26 26 A V < - 0 0 6 -3,-2.0 63,-2.2 61,-0.2 2,-0.7 -0.822 51.7-141.6-102.7 128.6 -4.7 41.6 -24.2 27 27 A K E -a 89 0A 65 -2,-0.6 93,-2.9 91,-0.2 94,-2.1 -0.713 19.0-175.4 -90.7 117.2 -6.2 43.4 -21.3 28 28 A V E -ab 90 121A 0 61,-2.5 63,-2.9 -2,-0.7 2,-0.6 -0.912 12.3-153.9-108.6 128.1 -4.5 42.8 -17.9 29 29 A A E -ab 91 122A 0 92,-3.4 94,-2.6 -2,-0.5 2,-0.8 -0.864 3.3-156.5 -97.8 123.5 -5.8 44.2 -14.7 30 30 A V E -ab 92 123A 2 61,-2.8 63,-2.3 -2,-0.6 2,-1.1 -0.914 10.2-160.8 -95.9 107.9 -3.1 44.8 -12.0 31 31 A I E +a 93 0A 0 92,-3.0 94,-0.4 -2,-0.8 63,-0.2 -0.807 52.0 90.4 -95.4 93.5 -5.3 44.6 -8.8 32 32 A D E S-a 94 0A 0 61,-1.4 63,-3.4 -2,-1.1 64,-1.6 -0.488 93.0 -40.0-152.6-145.2 -2.9 46.4 -6.4 33 33 A S S S- 0 0 1 1,-0.4 28,-0.6 61,-0.2 29,-0.3 0.154 94.1 -87.3 -90.5 10.6 -1.9 49.8 -4.9 34 34 A G - 0 0 1 59,-0.2 2,-0.4 -4,-0.2 -1,-0.4 -0.292 40.6 -93.1 102.4 175.2 -2.3 51.7 -8.2 35 35 A I - 0 0 0 22,-2.0 2,-0.7 -2,-0.1 57,-0.1 -0.972 31.6-120.7-124.3 118.8 0.1 52.3 -11.1 36 36 A D > - 0 0 17 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.251 23.3-164.1 -56.7 101.8 2.3 55.5 -11.2 37 37 A S T 3 S+ 0 0 77 21,-2.5 -1,-0.2 -2,-0.7 7,-0.1 0.666 80.7 69.4 -68.1 -7.6 1.2 57.1 -14.5 38 38 A S T 3 S+ 0 0 80 20,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.495 71.6 107.1 -90.7 3.2 4.2 59.4 -14.5 39 39 A H X - 0 0 3 -3,-1.7 3,-1.3 1,-0.1 169,-0.0 -0.675 60.1-153.4 -79.7 121.5 6.7 56.5 -15.2 40 40 A P T 3 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.539 90.6 64.9 -68.8 -15.3 7.9 56.6 -18.8 41 41 A D T 3 S+ 0 0 0 36,-0.0 34,-2.6 33,-0.0 2,-0.4 0.232 98.4 68.6 -94.0 15.2 8.6 52.8 -18.9 42 42 A L < - 0 0 16 -3,-1.3 2,-0.5 32,-0.2 32,-0.1 -0.975 58.9-162.3-134.9 145.5 4.9 52.1 -18.5 43 43 A K - 0 0 146 -2,-0.4 47,-0.7 30,-0.3 2,-0.3 -0.980 14.8-162.1-126.3 108.2 1.8 52.6 -20.7 44 44 A V E -c 90 0A 36 -2,-0.5 47,-0.2 -7,-0.1 3,-0.1 -0.756 8.7-170.1 -90.5 137.2 -1.5 52.5 -18.7 45 45 A A E - 0 0 47 45,-3.5 2,-0.3 1,-0.4 46,-0.2 0.640 62.7 -38.7-105.4 -18.5 -4.6 51.9 -20.7 46 46 A G E +c 91 0A 18 44,-0.9 46,-2.0 2,-0.0 -1,-0.4 -0.934 59.0 173.1 177.2-175.5 -7.3 52.6 -18.1 47 47 A G E -c 92 0A 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.880 15.5-147.0 167.2 175.2 -8.0 52.0 -14.4 48 48 A A E -c 93 0A 22 44,-1.8 46,-2.0 -2,-0.3 2,-0.4 -0.906 17.5-129.5-164.7 149.2 -10.3 52.8 -11.5 49 49 A S E -c 94 0A 27 6,-0.3 46,-0.2 -2,-0.3 44,-0.1 -0.931 16.7-178.7-111.4 136.4 -9.8 53.2 -7.8 50 50 A M + 0 0 40 44,-3.6 45,-0.2 -2,-0.4 5,-0.1 0.321 57.3 101.8-110.5 4.6 -11.8 51.4 -5.1 51 51 A V > - 0 0 3 3,-0.5 3,-1.4 43,-0.4 45,-0.1 -0.868 62.4-153.3 -93.5 121.3 -10.1 53.0 -2.1 52 52 A P T 3 S+ 0 0 91 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.826 93.0 46.9 -60.4 -41.4 -12.4 55.7 -0.8 53 53 A S T 3 S+ 0 0 101 1,-0.2 2,-0.1 -3,-0.1 -2,-0.0 0.216 118.3 43.2 -84.5 8.6 -9.7 57.9 0.7 54 54 A E < + 0 0 25 -3,-1.4 -3,-0.5 40,-0.1 -1,-0.2 -0.500 63.1 170.3-158.8 74.4 -7.5 57.7 -2.5 55 55 A T + 0 0 115 -3,-0.3 -6,-0.3 -5,-0.1 39,-0.1 0.483 52.7 86.8 -72.1 -9.7 -9.6 58.1 -5.6 56 56 A N > - 0 0 76 1,-0.1 3,-1.0 3,-0.1 -8,-0.1 -0.863 51.4-172.8 -97.2 118.1 -6.8 58.4 -8.2 57 57 A P T 3 S+ 0 0 11 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.655 82.4 66.6 -81.5 -15.1 -5.7 54.9 -9.4 58 58 A F T 3 S+ 0 0 68 -24,-0.2 -21,-2.5 1,-0.1 2,-0.6 0.358 87.4 81.2 -86.2 8.6 -2.8 56.4 -11.4 59 59 A Q < - 0 0 84 -3,-1.0 2,-1.0 -23,-0.2 -23,-0.1 -0.915 64.5-166.2-121.6 100.7 -1.2 57.4 -8.1 60 60 A D + 0 0 11 -2,-0.6 -26,-0.2 1,-0.1 -24,-0.1 -0.756 11.1 175.2 -89.9 106.7 0.7 54.6 -6.5 61 61 A N S S+ 0 0 77 -2,-1.0 -1,-0.1 -28,-0.6 -27,-0.1 0.352 79.7 42.2 -85.6 -1.2 1.4 55.7 -2.9 62 62 A N S S- 0 0 48 -29,-0.3 -1,-0.2 34,-0.1 -28,-0.1 0.731 91.2-138.3-117.0 -29.3 2.9 52.4 -1.8 63 63 A S S > S+ 0 0 21 -30,-0.2 4,-2.0 -29,-0.1 3,-0.3 -0.075 78.5 104.1 86.9 -9.5 5.1 51.5 -4.9 64 64 A H H > S+ 0 0 36 1,-0.3 4,-2.1 2,-0.2 3,-0.2 0.962 79.7 47.2 -62.2 -50.1 4.0 47.9 -4.7 65 65 A G H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.786 109.2 53.0 -61.6 -30.9 1.6 48.2 -7.6 66 66 A T H > S+ 0 0 0 -3,-0.3 4,-1.2 2,-0.2 142,-0.3 0.914 108.7 49.2 -76.3 -34.6 4.0 50.0 -9.8 67 67 A H H X S+ 0 0 0 -4,-2.0 4,-1.5 -3,-0.2 3,-0.4 0.926 111.6 49.7 -65.3 -45.6 6.8 47.3 -9.3 68 68 A V H X S+ 0 0 0 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.878 109.9 51.0 -57.6 -45.5 4.3 44.5 -10.1 69 69 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.778 103.9 58.3 -66.5 -28.5 3.1 46.2 -13.3 70 70 A G H X S+ 0 0 0 -4,-1.2 4,-2.7 -3,-0.4 -1,-0.2 0.834 103.3 52.5 -70.5 -37.2 6.6 46.7 -14.5 71 71 A T H < S+ 0 0 6 -4,-1.5 13,-3.2 2,-0.2 14,-0.3 0.959 113.8 44.0 -63.0 -47.4 7.2 42.9 -14.4 72 72 A V H < S- 0 0 0 -4,-1.6 13,-3.2 11,-0.2 -2,-0.2 0.925 139.0 -5.3 -58.1 -52.7 4.1 42.3 -16.5 73 73 A A H < + 0 0 5 -4,-2.5 -30,-0.3 11,-0.2 -2,-0.2 0.278 64.3 161.6-145.7 34.5 4.6 45.0 -19.1 74 74 A A < - 0 0 0 -4,-2.7 9,-2.0 8,-0.2 -32,-0.2 -0.194 56.9 -99.7 -52.3 136.5 7.5 47.5 -18.7 75 75 A L - 0 0 44 -34,-2.6 2,-1.0 7,-0.2 -1,-0.1 -0.299 21.5-116.8 -64.5 156.4 7.7 48.8 -22.3 76 76 A N S S+ 0 0 117 10,-0.2 2,-0.2 -3,-0.1 6,-0.1 -0.801 71.8 104.9 -94.4 100.3 10.2 47.7 -25.0 77 77 A N S S- 0 0 57 -2,-1.0 -75,-0.2 2,-0.4 -36,-0.0 -0.562 86.3 -65.1-149.2-149.4 12.2 50.9 -25.6 78 78 A S S S+ 0 0 93 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.451 103.2 55.4 -94.5 -3.8 15.6 52.4 -24.9 79 79 A I S S- 0 0 68 -78,-0.2 -2,-0.4 2,-0.1 -77,-0.2 -0.809 90.2 -5.3-127.7 179.9 15.2 52.7 -21.1 80 80 A G S S- 0 0 13 -79,-0.4 -77,-2.2 -2,-0.3 2,-0.1 -0.159 94.4 -37.5 49.7-130.0 14.5 51.0 -17.8 81 81 A V - 0 0 6 -79,-0.2 -4,-0.4 -40,-0.1 2,-0.3 -0.196 51.2-118.7-108.5-160.1 13.4 47.3 -17.9 82 82 A L - 0 0 11 -6,-0.1 2,-0.2 -2,-0.1 -7,-0.2 -0.992 23.2-139.0-144.7 140.5 11.3 45.0 -20.1 83 83 A G - 0 0 0 -9,-2.0 -11,-0.2 -2,-0.3 -10,-0.2 -0.584 25.4-108.8-103.1 170.0 8.2 43.1 -19.1 84 84 A V S S+ 0 0 0 -13,-3.2 -11,-0.2 1,-0.3 -12,-0.2 0.967 117.8 23.3 -56.7 -51.7 6.9 39.7 -19.8 85 85 A A S > S+ 0 0 0 -13,-3.2 3,-1.7 -14,-0.3 -1,-0.3 -0.775 74.4 176.5-117.9 85.2 4.2 41.0 -22.1 86 86 A P T 3 S+ 0 0 11 0, 0.0 -10,-0.2 0, 0.0 -63,-0.2 0.642 77.6 48.0 -66.7 -24.2 5.4 44.5 -23.2 87 87 A S T 3 S+ 0 0 53 -65,-2.5 -62,-0.7 -12,-0.1 -61,-0.2 0.154 83.0 127.7 -93.0 12.6 2.5 45.2 -25.6 88 88 A A < - 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