==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-SEP-10 2XRM . COMPND 2 MOLECULE: INTRACELLULAR SUBTILISIN PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CLAUSII; . AUTHOR M.GAMBLE,G.KUNZE,E.J.DODSON,D.D.JONES,K.S.WILSON . 301 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12485.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 3.7 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 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 30 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 1 1 1 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 3 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 . 1 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 19 A S 0 0 138 0, 0.0 82,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.8 -38.1 -40.6 -11.2 2 20 A E + 0 0 36 83,-0.1 84,-0.6 80,-0.1 81,-0.0 0.760 360.0 85.0 -44.5 -28.3 -34.5 -39.6 -10.8 3 21 A V S S- 0 0 31 82,-0.3 2,-0.1 2,-0.0 84,-0.1 -0.693 76.7-138.2 -85.5 123.8 -34.0 -43.4 -10.3 4 22 A P >> - 0 0 24 0, 0.0 4,-0.9 0, 0.0 3,-0.6 -0.440 25.3-110.5 -77.0 158.0 -33.5 -45.7 -13.4 5 23 A M H >> S+ 0 0 105 1,-0.2 4,-2.9 2,-0.2 3,-0.5 0.826 114.9 58.1 -59.0 -36.9 -35.2 -49.1 -13.6 6 24 A G H 3> S+ 0 0 3 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.889 105.8 49.0 -61.7 -41.2 -32.0 -51.1 -13.2 7 25 A V H <4>S+ 0 0 2 -3,-0.6 5,-1.7 79,-0.2 -1,-0.3 0.710 115.4 50.6 -65.1 -19.4 -31.2 -49.4 -9.9 8 26 A E H X<5S+ 0 0 100 -4,-0.9 3,-1.4 -3,-0.5 -2,-0.2 0.935 108.6 42.4 -89.0 -55.2 -34.8 -50.3 -9.0 9 27 A I H 3<5S+ 0 0 46 -4,-2.9 -3,-0.1 1,-0.3 -2,-0.1 0.897 109.6 59.8 -61.0 -41.3 -35.1 -54.1 -9.9 10 28 A V T 3<5S- 0 0 0 -4,-1.5 277,-3.0 -5,-0.3 -1,-0.3 0.635 112.2-130.6 -53.6 -19.5 -31.7 -54.6 -8.3 11 29 A E T < 5 + 0 0 38 -3,-1.4 4,-0.3 275,-0.2 3,-0.2 0.761 54.8 150.2 73.8 33.4 -33.5 -53.2 -5.1 12 30 A A >>< + 0 0 0 -5,-1.7 3,-2.4 1,-0.2 4,-1.1 0.946 68.3 57.8 -63.2 -45.5 -30.9 -50.6 -4.2 13 31 A P H >> S+ 0 0 39 0, 0.0 3,-0.6 0, 0.0 4,-0.5 0.867 94.7 66.1 -54.9 -36.3 -33.4 -48.2 -2.6 14 32 A A H 34 S+ 0 0 50 -3,-0.2 -2,-0.2 1,-0.2 4,-0.1 0.610 113.9 30.1 -59.0 -11.1 -34.6 -51.0 -0.2 15 33 A V H <> S+ 0 0 9 -3,-2.4 4,-2.0 -4,-0.3 6,-0.2 0.452 86.2 99.6-132.5 -6.5 -31.2 -50.9 1.5 16 34 A W H S+ 0 0 25 -4,-1.1 5,-1.9 -3,-0.6 4,-1.3 0.895 84.9 54.0 -43.5 -48.9 -29.9 -47.3 1.1 17 35 A R H ><5S+ 0 0 235 -4,-0.5 3,-0.8 1,-0.2 -1,-0.2 0.948 114.1 39.3 -53.9 -53.0 -31.0 -46.5 4.7 18 36 A A H 345S+ 0 0 65 1,-0.2 -1,-0.2 -4,-0.1 -2,-0.2 0.701 119.2 47.6 -76.7 -18.8 -29.1 -49.3 6.2 19 37 A S H ><5S- 0 0 1 -4,-2.0 3,-1.2 -3,-0.1 -1,-0.2 0.491 103.3-122.8 -99.3 -6.2 -26.1 -48.9 4.0 20 38 A A G X<5 - 0 0 58 -4,-1.3 3,-2.5 -3,-0.8 -3,-0.2 0.816 63.4 -77.9 62.9 28.7 -25.6 -45.1 4.3 21 39 A K G 3 - 0 0 13 -2,-0.3 3,-2.4 28,-0.2 6,-0.1 -0.474 38.2-164.3 -64.3 89.0 -16.9 -36.0 -17.7 36 54 A V T 3 S+ 0 0 63 -2,-1.7 -1,-0.2 1,-0.3 9,-0.2 0.669 81.7 52.1 -51.0 -21.8 -15.7 -34.5 -14.3 37 55 A D T 3 S+ 0 0 119 4,-0.1 -1,-0.3 -3,-0.1 5,-0.1 0.458 70.5 130.3-102.3 -0.9 -18.1 -31.6 -14.6 38 56 A H X> - 0 0 0 -3,-2.4 3,-2.4 1,-0.2 4,-2.1 -0.333 61.8-132.4 -55.2 126.8 -21.4 -33.6 -15.2 39 57 A P T 34 S+ 0 0 70 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.834 105.8 55.8 -52.4 -34.9 -23.9 -32.1 -12.6 40 58 A D T 34 S+ 0 0 0 1,-0.2 39,-1.6 2,-0.1 -2,-0.1 0.300 121.1 25.9 -78.5 5.9 -24.9 -35.7 -11.6 41 59 A L T X> S+ 0 0 0 -3,-2.4 4,-1.9 37,-0.2 3,-1.7 0.567 86.5 96.5-139.1 -23.5 -21.3 -36.7 -10.8 42 60 A A T 3< S+ 0 0 45 -4,-2.1 -2,-0.1 1,-0.3 -4,-0.1 0.723 90.8 44.3 -56.9 -31.6 -19.0 -33.8 -9.8 43 61 A E T 34 S+ 0 0 100 -4,-0.3 -1,-0.3 1,-0.2 -3,-0.1 0.562 111.8 55.6 -91.5 -8.2 -19.3 -34.2 -6.0 44 62 A R T <4 S+ 0 0 15 -3,-1.7 50,-1.5 49,-0.1 2,-0.6 0.849 90.7 83.1 -82.1 -40.1 -18.9 -37.9 -6.2 45 63 A I E < +c 94 0A 17 -4,-1.9 50,-0.2 48,-0.2 3,-0.1 -0.495 47.1 169.8 -73.9 115.4 -15.5 -37.7 -8.1 46 64 A I E - 0 0 75 48,-1.6 2,-0.3 -2,-0.6 -1,-0.1 0.163 62.2 -42.9-111.0 21.5 -12.7 -37.2 -5.7 47 65 A G E - 0 0 22 47,-0.5 49,-2.4 76,-0.0 -1,-0.3 -0.845 54.1-170.7 141.8 178.4 -9.8 -37.7 -8.2 48 66 A G E -c 96 0A 16 47,-0.3 2,-0.3 -2,-0.3 49,-0.2 -0.963 13.7-126.7 171.9 173.6 -8.5 -39.8 -11.0 49 67 A V E -c 97 0A 6 47,-2.9 49,-2.3 -2,-0.3 2,-0.5 -0.967 10.4-136.7-144.9 152.6 -5.6 -40.6 -13.3 50 68 A N E +c 98 0A 2 9,-3.2 49,-0.1 -2,-0.3 12,-0.1 -0.977 25.7 164.2-113.7 123.5 -4.9 -40.9 -17.0 51 69 A L + 0 0 30 47,-2.3 2,-0.2 -2,-0.5 48,-0.1 0.281 52.4 88.7-120.4 3.6 -2.8 -43.9 -18.1 52 70 A T S S- 0 0 3 46,-0.4 46,-0.1 6,-0.2 48,-0.1 -0.546 83.0-122.9 -88.8 165.9 -3.5 -43.7 -21.8 53 71 A T S > S+ 0 0 96 -2,-0.2 3,-1.1 4,-0.1 2,-0.1 0.170 73.5 126.1 -94.4 16.3 -1.4 -41.7 -24.2 54 72 A D T 3> S+ 0 0 32 1,-0.3 4,-0.6 2,-0.2 7,-0.1 -0.467 79.4 23.6 -58.2 145.8 -4.7 -39.9 -25.1 55 73 A Y T >4 S- 0 0 84 1,-0.1 3,-0.7 2,-0.1 -1,-0.3 0.860 142.2 -70.7 55.0 35.4 -3.9 -36.2 -24.7 56 74 A G T <4 S- 0 0 67 -3,-1.1 -2,-0.2 1,-0.2 -1,-0.1 0.945 92.7 -44.1 41.1 83.7 -0.2 -37.3 -25.2 57 75 A G T 34 S+ 0 0 43 1,-0.2 2,-1.1 2,-0.1 -1,-0.2 0.561 86.1 166.7 50.3 12.8 0.8 -39.3 -22.1 58 76 A D X< - 0 0 65 -3,-0.7 3,-1.9 -4,-0.6 -1,-0.2 -0.418 21.9-162.9 -67.9 92.5 -0.9 -36.5 -20.0 59 77 A E T 3 S+ 0 0 122 -2,-1.1 -9,-3.2 1,-0.3 -1,-0.2 0.686 80.7 42.7 -52.5 -27.1 -1.1 -38.2 -16.6 60 78 A T T 3 S+ 0 0 110 -11,-0.2 2,-0.8 1,-0.1 -1,-0.3 0.260 86.2 92.8-113.6 9.1 -3.7 -35.9 -15.1 61 79 A N < + 0 0 47 -3,-1.9 -1,-0.1 -7,-0.1 -12,-0.1 -0.855 38.7 156.9-103.4 102.4 -6.2 -35.5 -17.8 62 80 A F + 0 0 33 -2,-0.8 -28,-2.3 -12,-0.1 -13,-0.1 -0.171 23.6 131.3-114.9 37.3 -8.9 -38.1 -17.3 63 81 A S - 0 0 40 -30,-0.2 2,-0.6 -28,-0.1 -28,-0.2 -0.217 62.5 -88.3 -81.4-178.0 -11.9 -36.6 -19.1 64 82 A D + 0 0 14 -31,-0.1 -31,-0.2 1,-0.1 -1,-0.1 -0.837 38.0 169.7-114.0 116.5 -14.0 -38.7 -21.5 65 83 A N S S+ 0 0 56 -33,-0.6 -1,-0.1 -2,-0.6 -32,-0.1 0.629 89.0 34.0 -85.2 -21.0 -13.4 -39.0 -25.3 66 84 A N S S- 0 0 53 -34,-0.4 155,-0.1 34,-0.1 36,-0.1 0.852 89.0-131.7-104.0 -50.7 -15.9 -41.8 -25.6 67 85 A G S > S+ 0 0 0 -35,-0.2 4,-1.9 -34,-0.2 3,-0.3 0.058 81.5 102.2 106.9 -22.2 -18.9 -41.3 -23.3 68 86 A H H > S+ 0 0 38 1,-0.2 4,-2.2 2,-0.2 3,-0.4 0.972 80.8 43.8 -57.9 -58.3 -18.6 -45.0 -22.1 69 87 A G H > S+ 0 0 0 1,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.605 109.7 57.2 -73.0 -14.4 -16.9 -44.4 -18.8 70 88 A T H > S+ 0 0 0 -3,-0.3 4,-1.3 2,-0.2 -1,-0.3 0.879 108.7 47.8 -72.2 -46.4 -19.2 -41.4 -18.0 71 89 A H H >X S+ 0 0 0 -4,-1.9 4,-1.9 -3,-0.4 3,-0.7 0.958 111.2 48.8 -53.6 -58.2 -22.2 -43.8 -18.4 72 90 A V H 3X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.877 108.4 55.8 -51.1 -38.7 -20.7 -46.5 -16.2 73 91 A A H 3X S+ 0 0 0 -4,-0.8 4,-2.8 1,-0.2 -1,-0.2 0.826 104.3 51.9 -72.4 -33.3 -19.9 -44.0 -13.5 74 92 A G H + 0 0 0 -13,-2.2 3,-3.1 -14,-0.3 -1,-0.3 -0.421 69.7 172.0-135.7 68.7 -24.5 -46.1 -4.5 90 108 A P T 3 S+ 0 0 1 0, 0.0 -10,-0.2 0, 0.0 -68,-0.2 0.458 81.3 48.8 -66.1 -1.9 -25.2 -42.2 -4.7 91 109 A K T 3 S+ 0 0 106 -70,-2.3 -67,-0.6 -12,-0.1 -66,-0.3 0.353 89.2 100.7-113.8 0.9 -23.0 -41.5 -1.6 92 110 A A S < S- 0 0 0 -3,-3.1 2,-0.3 -71,-0.6 -66,-0.2 -0.565 72.2-123.1 -79.8 151.1 -20.0 -43.6 -2.7 93 111 A D E -a 26 0A 35 -68,-3.2 -66,-4.0 -71,-0.3 2,-0.5 -0.753 17.4-141.7 -99.3 147.0 -17.0 -41.8 -4.1 94 112 A L E -ac 27 45A 0 -50,-1.5 -48,-1.6 -2,-0.3 2,-0.6 -0.900 8.1-163.2-111.3 126.1 -15.5 -42.5 -7.6 95 113 A F E -a 28 0A 6 -68,-2.3 -66,-2.4 -2,-0.5 2,-0.5 -0.948 25.0-139.3 -99.5 116.1 -11.8 -42.4 -8.5 96 114 A I E -ac 29 48A 2 -49,-2.4 -47,-2.9 -2,-0.6 2,-0.6 -0.654 20.6-176.6 -82.0 122.9 -11.5 -42.2 -12.3 97 115 A I E -ac 30 49A 0 -68,-2.8 -66,-2.1 -2,-0.5 2,-0.7 -0.925 11.0-159.2-116.0 101.9 -8.9 -44.3 -14.1 98 116 A K E +ac 31 50A 0 -49,-2.3 -47,-2.3 -2,-0.6 -46,-0.4 -0.757 34.9 144.7 -73.7 111.4 -8.9 -43.6 -17.8 99 117 A A + 0 0 0 -68,-2.9 2,-0.3 -2,-0.7 -67,-0.2 0.162 55.3 71.1-134.0 8.5 -7.2 -46.7 -19.3 100 118 A L S S- 0 0 13 -69,-1.5 6,-0.2 6,-0.1 -48,-0.1 -0.898 77.1-127.7-118.9 159.5 -9.3 -46.8 -22.5 101 119 A S > - 0 0 7 4,-1.8 3,-3.2 -2,-0.3 -2,-0.1 -0.421 34.3 -92.9-101.6 172.9 -9.1 -44.4 -25.4 102 120 A G T 3 S+ 0 0 28 1,-0.3 -1,-0.1 2,-0.1 -70,-0.1 0.748 131.4 56.7 -53.4 -27.2 -11.6 -42.4 -27.3 103 121 A D T 3 S- 0 0 122 2,-0.2 -1,-0.3 -37,-0.0 3,-0.1 0.419 117.0-120.8 -82.5 -1.1 -11.7 -45.4 -29.6 104 122 A G S < S+ 0 0 32 -3,-3.2 2,-0.3 1,-0.3 -2,-0.1 0.657 74.9 116.7 70.7 18.6 -12.6 -47.5 -26.5 105 123 A S - 0 0 60 31,-0.1 -4,-1.8 -73,-0.0 2,-0.3 -0.833 38.8-179.8-116.2 155.1 -9.6 -49.8 -26.8 106 124 A G - 0 0 34 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.1 -0.971 28.6-110.7-148.5 159.7 -6.7 -50.2 -24.4 107 125 A E >> - 0 0 132 -2,-0.3 3,-2.8 -8,-0.2 4,-1.3 -0.767 34.3-112.2 -98.0 145.8 -3.6 -52.3 -24.2 108 126 A M H 3> S+ 0 0 64 -2,-0.3 4,-2.3 1,-0.3 -1,-0.1 0.795 117.7 55.3 -44.3 -32.8 -3.3 -55.1 -21.7 109 127 A G H 3> S+ 0 0 36 2,-0.2 4,-1.2 1,-0.2 -1,-0.3 0.714 99.0 58.0 -80.5 -22.6 -0.7 -53.1 -19.9 110 128 A W H <> S+ 0 0 50 -3,-2.8 4,-1.4 2,-0.2 -1,-0.2 0.930 110.8 45.0 -64.6 -48.9 -2.8 -50.0 -19.5 111 129 A I H >X S+ 0 0 11 -4,-1.3 4,-2.1 1,-0.2 3,-0.7 0.972 109.8 54.3 -53.3 -61.5 -5.4 -52.2 -17.6 112 130 A A H 3X S+ 0 0 2 -4,-2.3 4,-1.8 1,-0.3 -1,-0.2 0.800 112.4 42.1 -49.2 -37.2 -2.7 -54.0 -15.5 113 131 A K H 3X S+ 0 0 109 -4,-1.2 4,-3.6 2,-0.2 -1,-0.3 0.783 109.2 60.6 -83.5 -25.6 -1.2 -50.7 -14.1 114 132 A A H - 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