==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-OCT-08 3F49 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.T.GALLAGHER,P.N.BRYAN . 266 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9948.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.3 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 . 20 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 25.2 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 0 1 0 0 1 0 2 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 4 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 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 S A 0 0 91 0, 0.0 4,-0.1 0, 0.0 41,-0.0 0.000 360.0 360.0 360.0 133.1 19.0 -28.8 4.4 2 2 S K + 0 0 165 2,-0.1 2,-0.5 1,-0.0 196,-0.1 0.790 360.0 68.9 -76.7 -29.8 21.2 -32.0 4.1 3 3 S a S S- 0 0 35 194,-0.1 2,-0.2 203,-0.1 196,-0.1 -0.827 87.2-126.9 -91.5 127.7 24.3 -30.0 3.0 4 4 S V + 0 0 135 -2,-0.5 2,-0.4 194,-0.1 193,-0.2 -0.482 32.3 178.4 -70.1 132.9 25.9 -27.8 5.7 5 5 S S >> - 0 0 24 -2,-0.2 3,-0.9 191,-0.1 4,-0.5 -0.982 30.8-145.3-139.1 135.2 26.4 -24.2 4.6 6 6 S Y H 3> S+ 0 0 69 -2,-0.4 4,-2.1 1,-0.2 3,-0.1 0.663 89.0 79.4 -63.2 -22.2 27.7 -21.3 6.6 7 7 S G H 3> S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.830 85.5 56.9 -64.2 -31.5 25.4 -18.8 4.9 8 8 S V H <4>S+ 0 0 23 -3,-0.9 5,-1.9 1,-0.2 3,-0.4 0.943 111.8 41.8 -65.5 -47.1 22.3 -19.7 6.9 9 9 S A H ><5S+ 0 0 63 -4,-0.5 3,-1.6 1,-0.2 -1,-0.2 0.872 107.8 62.9 -63.1 -40.1 24.1 -18.9 10.2 10 10 S Q H 3<5S+ 0 0 33 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.815 105.2 44.0 -60.9 -33.7 25.7 -15.8 8.8 11 11 S I T 3<5S- 0 0 0 -4,-1.4 250,-2.7 -3,-0.4 251,-0.5 0.343 116.2-115.0 -92.8 2.8 22.4 -14.0 8.1 12 12 S K T X>5 + 0 0 95 -3,-1.6 4,-0.8 -4,-0.2 3,-0.6 0.746 67.5 144.4 70.8 27.7 21.1 -15.1 11.6 13 13 S A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.6 0.856 63.5 65.3 -59.7 -38.8 18.4 -17.4 10.3 14 14 S P H 3> S+ 0 0 53 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.836 93.2 63.1 -58.7 -27.9 18.9 -19.9 13.1 15 15 S A H <> S+ 0 0 23 -3,-0.6 4,-0.9 2,-0.2 -2,-0.2 0.921 106.6 42.8 -60.3 -43.9 17.7 -17.2 15.6 16 16 S L H XX>S+ 0 0 0 -4,-0.8 5,-2.7 -3,-0.6 4,-0.8 0.901 111.1 55.0 -67.0 -41.9 14.3 -17.2 13.9 17 17 S H H ><5S+ 0 0 52 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.928 107.1 50.8 -56.3 -44.2 14.3 -21.0 13.7 18 18 S S H 3<5S+ 0 0 113 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.726 106.2 55.0 -65.7 -25.6 14.8 -21.1 17.5 19 19 S Q H <<5S- 0 0 79 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.601 126.7-104.3 -78.5 -16.7 11.9 -18.7 17.9 20 20 S G T <<5S+ 0 0 57 -3,-1.2 2,-0.6 -4,-0.8 -3,-0.2 0.499 79.4 131.3 103.5 10.5 9.8 -21.2 15.9 21 21 S Y < + 0 0 78 -5,-2.7 -1,-0.3 -6,-0.1 -2,-0.2 -0.848 13.0 152.5-102.5 121.8 9.7 -19.3 12.6 22 22 S T S S- 0 0 33 -2,-0.6 56,-2.7 54,-0.1 57,-0.5 0.208 70.3 -90.6-130.8 14.4 10.5 -21.3 9.5 23 23 S G > - 0 0 0 201,-0.3 3,-0.8 200,-0.2 57,-0.2 0.741 59.5-178.9 82.4 27.6 8.5 -19.4 6.7 24 24 S S T 3 + 0 0 65 1,-0.2 -1,-0.2 55,-0.1 55,-0.2 -0.285 64.6 12.7 -61.5 141.7 5.3 -21.5 6.9 25 25 S N T 3 S+ 0 0 136 53,-0.5 2,-0.4 1,-0.2 -1,-0.2 0.852 93.1 129.6 61.0 40.5 2.6 -20.6 4.5 26 26 S V < - 0 0 4 -3,-0.8 54,-3.1 52,-0.3 2,-0.6 -0.996 50.2-144.3-126.2 126.6 4.8 -18.4 2.3 27 27 S K E -a 80 0A 61 -2,-0.4 85,-2.0 82,-0.2 84,-1.8 -0.809 17.5-172.1 -94.7 119.2 4.8 -18.9 -1.4 28 28 S V E -ab 81 112A 0 52,-3.2 54,-2.4 -2,-0.6 2,-0.5 -0.954 10.2-154.0-116.7 116.6 8.2 -18.4 -3.0 29 29 S A E -ab 82 113A 0 83,-2.9 85,-3.0 -2,-0.5 2,-0.8 -0.795 4.5-155.8 -89.3 125.7 8.6 -18.3 -6.8 30 30 S V E -ab 83 114A 2 52,-2.9 54,-2.3 -2,-0.5 2,-0.9 -0.890 6.1-162.8-102.3 101.3 12.1 -19.3 -8.0 31 31 S L E +ab 84 115A 0 83,-3.0 85,-1.2 -2,-0.8 2,-0.2 -0.804 50.9 90.1 -88.5 102.2 12.5 -17.7 -11.5 32 32 S A E S-a 85 0A 2 52,-1.7 54,-2.7 -2,-0.9 55,-1.7 -0.594 95.1 -40.7-160.8-141.5 15.5 -19.7 -12.9 33 33 S S S S- 0 0 3 1,-0.4 28,-0.5 52,-0.2 29,-0.2 0.236 95.9 -84.3 -95.7 14.1 16.2 -22.8 -15.0 34 34 S G - 0 0 1 50,-0.3 -1,-0.4 -4,-0.2 2,-0.4 -0.476 42.9 -96.4 106.3 174.5 13.6 -25.0 -13.2 35 35 S I - 0 0 0 22,-2.5 2,-1.5 24,-0.2 48,-0.1 -0.995 25.7-123.8-132.5 129.4 13.8 -27.0 -10.0 36 36 S D > - 0 0 12 -2,-0.4 3,-1.8 1,-0.2 23,-0.2 -0.553 29.7-175.5 -71.0 93.2 14.6 -30.7 -9.9 37 37 S S T 3 S+ 0 0 51 21,-1.6 7,-0.2 -2,-1.5 -1,-0.2 0.607 75.3 68.8 -71.6 -10.9 11.4 -31.8 -8.0 38 38 S S T 3 S+ 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.589 71.1 115.6 -80.9 -12.4 12.6 -35.4 -7.8 39 39 S H X - 0 0 3 -3,-1.8 3,-1.7 1,-0.2 160,-0.0 -0.382 69.4-137.7 -57.6 126.5 15.4 -34.3 -5.4 40 40 S P T 3 S+ 0 0 110 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.805 102.4 53.2 -55.5 -28.7 14.7 -36.0 -2.1 41 41 S D T 3 S+ 0 0 47 2,-0.0 2,-0.4 1,-0.0 -2,-0.1 0.442 103.5 69.3 -88.4 -6.4 15.6 -32.8 -0.2 42 42 S L < - 0 0 5 -3,-1.7 2,-0.4 -6,-0.2 28,-0.1 -0.962 53.2-171.2-124.6 135.2 13.1 -30.6 -2.2 43 43 S N - 0 0 136 -2,-0.4 38,-0.5 -5,-0.0 2,-0.4 -0.939 13.0-160.2-112.6 138.8 9.3 -30.3 -2.4 44 44 S V - 0 0 35 -2,-0.4 38,-0.2 -7,-0.2 3,-0.1 -0.991 8.2-162.4-123.9 131.2 7.8 -28.1 -5.1 45 45 S A - 0 0 58 36,-3.1 2,-0.3 -2,-0.4 37,-0.2 0.627 63.3 -45.9 -87.6 -17.4 4.3 -26.9 -4.8 46 46 S G E +c 82 0A 19 35,-0.8 37,-2.2 11,-0.1 2,-0.3 -0.974 61.1 161.4 171.4-176.0 3.6 -25.9 -8.5 47 47 S G E -c 83 0A 24 -2,-0.3 2,-0.3 35,-0.2 37,-0.2 -0.949 21.9-123.9 160.2-173.9 5.1 -24.0 -11.4 48 48 S A E -c 84 0A 17 35,-2.0 37,-2.6 -2,-0.3 2,-0.4 -0.981 13.0-134.4-161.8 145.1 5.4 -23.2 -15.1 49 49 S S E +c 85 0A 33 -2,-0.3 37,-0.2 6,-0.3 6,-0.1 -0.954 18.1 173.5-110.2 137.4 7.9 -23.2 -18.0 50 50 S F + 0 0 53 35,-2.9 36,-0.1 -2,-0.4 5,-0.1 0.104 55.2 101.3-119.3 13.5 8.2 -20.4 -20.5 51 51 S V > - 0 0 3 3,-0.5 3,-2.0 34,-0.2 36,-0.1 -0.883 60.9-156.6-100.8 104.2 11.3 -21.8 -22.3 52 52 S P T 3 S+ 0 0 98 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.806 91.7 49.3 -58.2 -27.0 9.9 -23.4 -25.5 53 53 S S T 3 S+ 0 0 100 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.559 116.1 43.4 -84.0 -9.4 12.9 -25.8 -25.9 54 54 S E < + 0 0 39 -3,-2.0 -3,-0.5 1,-0.1 -1,-0.2 -0.735 67.1 174.5-140.1 83.2 12.7 -27.0 -22.2 55 55 S T + 0 0 118 -2,-0.3 -6,-0.3 -3,-0.3 -1,-0.1 0.484 52.8 82.5 -78.9 -5.2 9.0 -27.6 -21.4 56 56 S N > - 0 0 55 1,-0.1 3,-1.2 -8,-0.1 -1,-0.1 -0.868 47.9-174.6-109.4 112.0 9.3 -29.1 -17.9 57 57 S P T 3 S+ 0 0 12 0, 0.0 -22,-2.5 0, 0.0 -1,-0.1 0.685 83.2 66.9 -73.0 -13.8 9.7 -26.7 -14.9 58 58 S F T 3 S+ 0 0 67 -24,-0.2 -21,-1.6 -22,-0.1 -20,-0.4 0.188 95.6 61.5 -97.5 13.1 10.2 -29.6 -12.6 59 59 S Q < - 0 0 87 -3,-1.2 2,-0.4 -23,-0.2 -24,-0.2 -0.924 68.9-155.5-126.8 159.5 13.5 -30.6 -14.1 60 60 S D + 0 0 6 -2,-0.3 -26,-0.1 -26,-0.2 -24,-0.1 -0.947 17.5 174.5-141.1 110.4 16.6 -28.5 -14.2 61 61 S N S S+ 0 0 94 -28,-0.5 -1,-0.1 -2,-0.4 -27,-0.1 0.302 84.3 52.3-101.1 8.2 19.3 -29.0 -16.8 62 62 S N S S- 0 0 39 -29,-0.2 -1,-0.1 25,-0.1 27,-0.1 0.796 92.3-143.9 -98.5 -48.2 21.4 -26.0 -15.8 63 63 S S S > S+ 0 0 30 -29,-0.1 4,-1.7 -30,-0.1 5,-0.1 -0.129 77.6 89.8 107.6 -19.8 21.6 -26.9 -12.0 64 64 S H H > S+ 0 0 69 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.885 80.9 56.9 -73.4 -36.0 21.4 -23.4 -10.5 65 65 S G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.895 109.9 46.6 -60.8 -40.5 17.6 -23.3 -10.2 66 66 S T H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 133,-0.3 0.885 113.2 49.3 -65.1 -39.7 17.8 -26.4 -8.0 67 67 S H H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 132,-0.4 0.936 111.5 47.8 -66.5 -46.1 20.6 -24.9 -6.0 68 68 S V H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.905 109.4 54.8 -60.3 -45.8 18.8 -21.6 -5.4 69 69 S A H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.928 107.4 50.1 -52.9 -49.2 15.6 -23.6 -4.4 70 70 S G H X S+ 0 0 5 -4,-2.1 4,-2.7 129,-0.2 -1,-0.2 0.886 107.7 53.0 -60.9 -37.4 17.6 -25.5 -1.7 71 71 S T H X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 5,-0.3 0.925 106.0 53.6 -65.7 -43.3 19.1 -22.2 -0.3 72 72 S V H X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 -1,-0.2 0.945 114.3 42.8 -54.1 -46.4 15.5 -20.8 0.0 73 73 S L H < S+ 0 0 26 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.833 107.7 57.8 -69.6 -35.9 14.6 -23.9 2.0 74 74 S A H < S+ 0 0 17 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.866 118.2 35.0 -58.4 -41.1 17.8 -24.0 4.1 75 84 S V H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.878 135.7 23.7 -82.8 -37.5 16.9 -20.5 5.3 76 85 S A S >< S- 0 0 0 -4,-3.0 3,-2.0 -5,-0.3 -1,-0.2 -0.743 70.8-176.6-127.4 83.0 13.1 -21.0 5.4 77 86 S P T 3 S+ 0 0 67 0, 0.0 -54,-0.2 0, 0.0 -1,-0.1 0.699 81.6 47.2 -56.4 -22.9 12.5 -24.8 5.8 78 87 S S T 3 S+ 0 0 49 -56,-2.7 -53,-0.5 2,-0.1 -52,-0.3 0.410 81.4 123.3-101.5 0.2 8.7 -24.4 5.6 79 88 S A < - 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