==== 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 INHIBITOR 11-MAY-97 1ATU . COMPND 2 MOLECULE: ALPHA-1-ANTITRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.-E.RYU,H.-J.CHOI . 374 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18170.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 208 55.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 57 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 3 0 1 4 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 3 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 . 4 4 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 4 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 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 21 A P 0 0 93 0, 0.0 5,-0.2 0, 0.0 74,-0.1 0.000 360.0 360.0 360.0 -76.7 -27.7 -78.6 34.1 2 22 A T > > + 0 0 2 3,-0.2 5,-3.7 2,-0.1 3,-1.0 0.597 360.0 74.6-118.4 -26.5 -28.1 -82.2 32.7 3 23 A F T 3 5S+ 0 0 64 1,-0.3 -1,-0.0 3,-0.2 72,-0.0 0.082 108.6 36.2 -77.3 22.6 -25.4 -81.7 30.0 4 24 A N T 3 5S+ 0 0 121 -2,-0.2 -1,-0.3 -3,-0.0 -2,-0.1 0.235 138.8 14.2-147.2 -14.6 -22.9 -82.1 32.9 5 25 A K T <>5S+ 0 0 67 -3,-1.0 4,-1.2 66,-0.1 -3,-0.2 0.604 129.9 35.3-130.9 -62.9 -24.9 -84.6 35.0 6 26 A I H >5S+ 0 0 3 -5,-0.2 4,-1.7 2,-0.2 -3,-0.2 0.748 115.0 54.9 -75.8 -25.2 -27.8 -86.4 33.1 7 27 A T H >X S+ 0 0 24 -4,-1.2 4,-3.3 -7,-0.3 3,-0.7 0.863 109.6 50.4 -64.5 -39.0 -25.5 -90.7 32.8 10 30 A L H 3X S+ 0 0 3 -4,-1.7 4,-1.1 1,-0.3 -1,-0.2 0.845 107.7 51.8 -67.7 -35.9 -27.2 -91.1 29.4 11 31 A A H 3< S+ 0 0 6 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.506 117.3 44.2 -77.7 -4.3 -23.8 -91.9 27.9 12 32 A E H <> S+ 0 0 32 -3,-0.7 4,-3.2 -5,-0.2 -2,-0.2 0.800 101.2 57.9-108.2 -42.3 -23.5 -94.4 30.7 13 33 A F H < S+ 0 0 7 -4,-3.3 -3,-0.1 47,-0.4 -2,-0.1 0.959 114.7 45.1 -52.5 -45.4 -26.9 -96.2 30.9 14 34 A A T >X S+ 0 0 0 -4,-1.1 4,-1.8 -5,-0.2 3,-1.3 0.911 113.7 48.9 -61.3 -45.9 -26.2 -97.1 27.3 15 35 A F H 3> S+ 0 0 27 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.807 103.4 58.7 -67.9 -28.8 -22.6 -98.1 28.1 16 36 A S H 3< S+ 0 0 29 -4,-3.2 -1,-0.3 1,-0.2 -2,-0.2 0.314 108.2 51.7 -82.8 10.1 -23.6 -100.2 31.1 17 37 A L H X> S+ 0 0 9 -3,-1.3 4,-2.3 -5,-0.2 3,-1.3 0.785 104.2 49.6-107.7 -53.8 -25.6 -102.2 28.5 18 38 A Y H 3X S+ 0 0 16 -4,-1.8 4,-1.4 1,-0.3 5,-0.2 0.858 98.6 69.5 -55.0 -39.0 -23.0 -102.9 25.7 19 39 A R H 3< S+ 0 0 187 -4,-1.5 -1,-0.3 1,-0.3 -3,-0.1 0.269 116.5 26.3 -66.8 16.1 -20.5 -104.2 28.4 20 40 A Q H X4 S+ 0 0 43 -3,-1.3 3,-1.6 0, 0.0 4,-0.3 0.349 108.4 76.9-144.5 -33.3 -23.0 -107.1 28.7 21 41 A L H 3X S+ 0 0 14 -4,-2.3 4,-0.7 1,-0.3 3,-0.5 0.640 88.9 57.4 -59.5 -23.3 -24.4 -106.9 25.2 22 42 A A T 3< S+ 0 0 38 -4,-1.4 -1,-0.3 1,-0.2 -3,-0.1 0.635 91.0 70.7 -84.6 -17.5 -21.3 -108.5 23.6 23 43 A H T <4 S+ 0 0 124 -3,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.537 93.8 61.5 -71.8 -12.6 -21.7 -111.6 25.8 24 44 A Q T 4 S- 0 0 69 -3,-0.5 -2,-0.2 -4,-0.3 -1,-0.1 0.961 120.5 -27.2 -76.8 -70.3 -24.8 -112.4 23.7 25 45 A S < - 0 0 57 -4,-0.7 -1,-0.0 1,-0.1 0, 0.0 -0.076 45.4-144.7-124.4-142.8 -23.2 -112.7 20.2 26 46 A N S S+ 0 0 118 -2,-0.1 -1,-0.1 -3,-0.1 -2,-0.0 0.276 89.8 47.1-158.3 -58.7 -20.2 -111.6 18.1 27 47 A S S S+ 0 0 51 342,-0.1 343,-0.8 2,-0.1 342,-0.3 0.673 84.0 137.9 -72.7 -15.5 -20.8 -111.0 14.4 28 48 A T - 0 0 22 1,-0.1 2,-0.8 341,-0.1 339,-0.1 -0.037 57.1-139.7 -41.0 114.1 -23.8 -109.1 15.5 29 49 A N - 0 0 30 341,-0.2 2,-0.2 339,-0.1 -1,-0.1 -0.693 37.3-163.7 -75.9 106.0 -24.3 -105.9 13.6 30 50 A I + 0 0 2 -2,-0.8 337,-1.4 -3,-0.1 2,-0.2 -0.578 28.4 158.4 -95.5 164.7 -25.4 -104.0 16.7 31 51 A L E +A 366 0A 0 335,-0.3 2,-0.3 244,-0.2 335,-0.3 -0.449 10.5 164.2 175.0 107.7 -27.2 -100.7 17.0 32 52 A F E -A 365 0A 5 333,-2.6 333,-3.1 -2,-0.2 5,-0.1 -0.839 33.3-119.1-125.3 169.3 -29.1 -99.7 20.2 33 53 A S - 0 0 0 -2,-0.3 5,-0.4 331,-0.2 330,-0.2 -0.923 20.5-178.0-123.1 111.3 -30.4 -96.3 21.4 34 54 A P S > S+ 0 0 0 0, 0.0 4,-1.0 0, 0.0 3,-0.3 0.901 90.8 34.3 -66.0 -43.9 -29.2 -94.7 24.6 35 55 A V H > S+ 0 0 15 1,-0.2 4,-3.0 2,-0.1 2,-2.7 0.984 114.7 50.7 -77.2 -73.7 -31.4 -91.7 24.1 36 56 A S H 4 S+ 0 0 7 327,-0.3 -1,-0.2 1,-0.2 132,-0.2 -0.403 116.5 41.1 -73.0 76.3 -34.6 -93.0 22.5 37 57 A I H >> S+ 0 0 5 -2,-2.7 4,-1.8 -3,-0.3 3,-1.4 -0.303 114.0 47.5-176.4 -66.4 -35.1 -95.8 24.9 38 58 A A H >X S+ 0 0 2 -4,-1.0 4,-2.5 -5,-0.4 2,-1.1 0.933 112.7 53.5 -55.6 -40.9 -34.3 -94.1 28.2 39 59 A A H 3< S+ 0 0 30 -4,-3.0 -1,-0.3 1,-0.2 -3,-0.1 -0.172 119.2 35.3 -86.9 43.7 -36.6 -91.3 26.9 40 60 A A H <4 S+ 0 0 2 -3,-1.4 -2,-0.2 -2,-1.1 -1,-0.2 0.216 125.7 37.6-166.1 -14.6 -39.2 -94.0 26.4 41 61 A F H << S+ 0 0 9 -4,-1.8 4,-0.3 -3,-0.7 -3,-0.2 0.405 116.0 49.8-124.4 -11.3 -38.5 -96.2 29.4 42 62 A A S < S+ 0 0 1 -4,-2.5 3,-0.2 -5,-0.4 -3,-0.2 0.545 96.9 69.8-102.1 -18.6 -37.6 -93.6 32.0 43 63 A M S > S+ 0 0 26 -5,-0.5 4,-0.7 1,-0.2 3,-0.4 0.636 91.5 65.6 -70.7 -14.8 -40.8 -91.6 31.1 44 64 A L H > S+ 0 0 7 1,-0.2 4,-2.9 2,-0.2 3,-0.2 0.897 90.2 57.5 -75.2 -42.0 -42.5 -94.6 32.8 45 65 A S H 4 S+ 0 0 1 11,-0.3 -1,-0.2 -4,-0.3 -2,-0.2 0.512 91.4 79.3 -66.4 -5.6 -41.2 -94.0 36.3 46 66 A L H 4 S+ 0 0 18 -3,-0.4 -1,-0.2 -4,-0.1 68,-0.2 0.992 119.4 4.8 -60.3 -69.3 -42.8 -90.6 35.8 47 67 A G H < S+ 0 0 0 -4,-0.7 2,-0.6 63,-0.5 -2,-0.2 0.943 119.3 82.3 -80.0 -52.0 -46.2 -92.1 36.7 48 68 A A < + 0 0 5 -4,-2.9 2,-0.3 62,-0.3 252,-0.1 -0.426 63.5 163.2 -60.5 107.0 -45.1 -95.6 37.6 49 69 A K + 0 0 116 -2,-0.6 2,-0.3 3,-0.1 3,-0.1 -0.799 29.3 68.4-123.9 163.8 -44.0 -95.3 41.2 50 70 A G S S- 0 0 59 -2,-0.3 -1,-0.0 1,-0.1 -2,-0.0 -0.684 118.5 -20.8 134.7 -83.6 -43.3 -97.8 44.1 51 71 A D S >> S+ 0 0 106 -2,-0.3 4,-2.0 3,-0.1 3,-0.7 0.381 133.4 65.0-130.0 -27.8 -40.2 -100.0 43.4 52 72 A T H 3> S+ 0 0 10 1,-0.2 4,-2.8 2,-0.2 -3,-0.1 0.957 87.1 68.1 -64.8 -51.2 -40.1 -99.5 39.7 53 73 A H H 34 S+ 0 0 14 2,-0.2 -1,-0.2 1,-0.1 -4,-0.1 0.598 114.5 33.8 -46.3 -14.2 -39.4 -95.8 40.0 54 74 A D H X> S+ 0 0 61 -3,-0.7 4,-3.0 3,-0.1 3,-1.5 0.686 119.6 45.1-100.7 -80.2 -36.1 -97.1 41.3 55 75 A E H 3X S+ 0 0 54 -4,-2.0 4,-0.5 1,-0.3 -3,-0.2 0.656 114.8 47.5 -36.2 -44.4 -35.4 -100.4 39.4 56 76 A I H 3< S+ 0 0 7 -4,-2.8 -1,-0.3 -5,-0.1 -11,-0.3 -0.178 128.3 26.7 -95.8 37.5 -36.3 -99.0 35.9 57 77 A L H X4>S+ 0 0 2 -3,-1.5 3,-0.9 5,-0.1 5,-0.9 0.228 112.5 56.2-157.8 -52.0 -34.2 -95.9 36.6 58 78 A E H >X5S+ 0 0 48 -4,-3.0 3,-0.6 1,-0.3 4,-0.5 0.871 100.1 63.0 -64.9 -33.4 -31.3 -96.6 39.1 59 79 A G T 3<5S+ 0 0 29 -4,-0.5 2,-1.5 -5,-0.4 -1,-0.3 0.852 86.3 75.0 -59.3 -30.3 -30.0 -99.4 37.0 60 80 A L T <45S- 0 0 4 -3,-0.9 -47,-0.4 1,-0.2 -1,-0.3 -0.056 136.1 -83.5 -73.8 36.1 -29.4 -96.7 34.3 61 81 A N T <45S+ 0 0 60 -2,-1.5 -2,-0.2 -3,-0.6 -1,-0.2 0.479 97.4 131.3 72.2 7.0 -26.4 -95.6 36.5 62 82 A F << - 0 0 14 -5,-0.9 -1,-0.3 -4,-0.5 2,-0.2 -0.384 36.3-177.7 -86.6 163.6 -28.8 -93.6 38.6 63 83 A N > - 0 0 80 4,-0.2 2,-2.8 -3,-0.1 3,-1.0 -0.683 26.8-138.3-165.0 97.6 -29.1 -93.6 42.4 64 84 A L T 3 S+ 0 0 49 1,-0.2 5,-0.1 -2,-0.2 -2,-0.0 -0.418 84.1 86.2 -60.8 72.2 -31.9 -91.4 43.8 65 85 A T T 3 S+ 0 0 100 -2,-2.8 -1,-0.2 2,-0.1 -3,-0.0 0.475 103.2 13.4-138.7 -55.2 -29.6 -90.2 46.6 66 86 A E S < S+ 0 0 170 -3,-1.0 -2,-0.1 1,-0.2 0, 0.0 -0.060 133.7 54.0-116.2 25.2 -27.5 -87.2 45.4 67 87 A I S S- 0 0 12 -4,-0.2 -4,-0.2 3,-0.0 -1,-0.2 -0.599 74.5-175.1-162.6 83.5 -29.9 -87.0 42.4 68 88 A P > - 0 0 72 0, 0.0 4,-0.9 0, 0.0 3,-0.1 -0.391 48.9 -77.3 -82.1 168.8 -33.7 -86.7 43.1 69 89 A E H >>S+ 0 0 117 1,-0.2 4,-2.2 2,-0.1 5,-0.5 0.634 115.3 72.5 -35.7 -28.8 -36.7 -86.7 40.8 70 90 A A H >5S+ 0 0 57 1,-0.2 4,-3.1 2,-0.2 5,-0.5 0.959 99.3 29.8 -55.1 -93.9 -36.0 -83.1 39.9 71 91 A Q H 45S+ 0 0 98 1,-0.2 -1,-0.2 3,-0.2 -2,-0.1 0.650 121.3 59.7 -46.8 -17.6 -33.0 -82.6 37.7 72 92 A I H X5S+ 0 0 2 -4,-0.9 4,-1.3 2,-0.2 -1,-0.2 0.958 115.6 25.6 -78.9 -61.6 -33.7 -86.1 36.3 73 93 A H H X5S+ 0 0 23 -4,-2.2 4,-2.0 -3,-0.5 -2,-0.2 0.891 124.7 53.7 -72.1 -33.8 -37.2 -85.8 34.8 74 94 A E H X S+ 0 0 0 -5,-0.5 4,-3.7 2,-0.2 3,-0.4 0.983 104.5 35.7 -58.7 -58.6 -33.5 -83.5 32.6 76 96 A F H X S+ 0 0 10 -4,-1.3 4,-2.1 1,-0.2 5,-0.3 0.838 111.1 63.4 -64.8 -33.7 -35.5 -84.8 29.7 77 97 A Q H X S+ 0 0 65 -4,-2.0 4,-1.1 2,-0.2 -1,-0.2 0.884 117.1 30.0 -55.7 -41.9 -37.8 -81.8 30.0 78 98 A E H X S+ 0 0 57 -4,-2.0 4,-2.0 -3,-0.4 3,-0.4 0.969 117.4 60.4 -75.0 -65.6 -34.7 -79.7 29.1 79 99 A L H < S+ 0 0 1 -4,-3.7 -2,-0.2 1,-0.3 -3,-0.2 0.492 107.7 43.8 -34.5 -29.5 -33.3 -82.5 27.0 80 100 A L H >X S+ 0 0 54 -4,-2.1 4,-2.4 -5,-0.2 3,-0.7 0.890 121.9 36.3 -86.9 -53.9 -36.2 -82.6 24.6 81 101 A R H 3< S+ 0 0 122 -4,-1.1 2,-2.6 -3,-0.4 -2,-0.2 0.994 116.9 53.0 -59.8 -63.6 -36.6 -78.8 24.2 82 102 A T T 3< S+ 0 0 53 -4,-2.0 -1,-0.3 1,-0.2 -3,-0.1 -0.149 117.3 37.8 -71.0 44.7 -32.8 -78.1 24.3 83 103 A L T <4 S+ 0 0 26 -2,-2.6 2,-1.2 -3,-0.7 -1,-0.2 0.144 107.3 68.1-150.8 -50.3 -32.1 -80.6 21.5 84 104 A N < + 0 0 96 -4,-2.4 -4,-0.0 -3,-0.1 7,-0.0 -0.641 65.7 138.5 -86.4 88.0 -35.1 -80.0 19.4 85 105 A Q - 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