==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-JUN-10 3NE4 . COMPND 2 MOLECULE: ALPHA-1-ANTITRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.O.M.PATSCHULL,B.GOOPTU,L.SEGU . 370 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16957.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 20.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 35 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.6 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 0 0 0 2 1 1 1 0 1 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 0 1 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 PARALLEL BRIDGES PER LADDER . 2 0 1 0 1 2 1 4 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 . 0 0 1 1 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 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 24 A N > 0 0 68 0, 0.0 3,-0.8 0, 0.0 71,-0.0 0.000 360.0 360.0 360.0 135.3 12.2 13.8 12.2 2 25 A K T 3 + 0 0 130 1,-0.2 4,-0.3 2,-0.1 67,-0.1 0.786 360.0 48.4 -61.8 -30.7 12.3 12.5 8.6 3 26 A I T >> S+ 0 0 0 1,-0.2 4,-2.3 65,-0.1 3,-0.6 0.565 83.3 95.4 -91.7 -5.6 13.5 9.0 9.6 4 27 A T H <> S+ 0 0 4 -3,-0.8 4,-2.9 1,-0.2 5,-0.2 0.879 81.5 51.9 -52.5 -47.5 10.9 8.4 12.4 5 28 A P H 3> S+ 0 0 57 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.872 111.3 48.5 -59.2 -33.7 8.4 6.4 10.2 6 29 A N H <> S+ 0 0 32 -3,-0.6 4,-2.5 -4,-0.3 -2,-0.2 0.926 111.4 49.0 -68.4 -46.0 11.2 4.1 9.1 7 30 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.883 110.3 52.5 -58.5 -39.7 12.4 3.6 12.7 8 31 A A H X S+ 0 0 5 -4,-2.9 4,-2.3 -5,-0.2 -2,-0.2 0.950 110.7 46.4 -63.9 -46.6 8.7 2.9 13.6 9 32 A E H X S+ 0 0 80 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.875 111.9 51.6 -59.9 -39.8 8.4 0.2 10.9 10 33 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 47,-0.3 5,-0.3 0.938 107.7 53.2 -61.5 -47.3 11.8 -1.2 12.0 11 34 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.925 112.7 43.3 -50.7 -51.3 10.5 -1.4 15.6 12 35 A F H X S+ 0 0 4 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.866 112.6 51.2 -68.6 -36.8 7.4 -3.3 14.5 13 36 A S H X S+ 0 0 36 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.919 115.7 42.5 -65.5 -43.1 9.2 -5.7 12.2 14 37 A L H X S+ 0 0 3 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.929 115.9 49.3 -69.8 -46.0 11.7 -6.5 14.9 15 38 A Y H X S+ 0 0 3 -4,-2.8 4,-3.0 -5,-0.3 5,-0.2 0.943 110.9 48.3 -54.7 -51.8 9.0 -6.8 17.5 16 39 A R H X S+ 0 0 83 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.844 110.0 54.7 -63.8 -31.0 6.8 -9.0 15.4 17 40 A Q H X S+ 0 0 56 -4,-1.7 4,-1.2 -5,-0.2 -2,-0.2 0.985 112.4 41.3 -60.0 -59.7 9.9 -11.2 14.7 18 41 A L H X S+ 0 0 8 -4,-2.4 4,-0.7 1,-0.2 3,-0.3 0.859 116.1 49.5 -58.8 -39.2 10.6 -11.7 18.4 19 42 A A H >< S+ 0 0 12 -4,-3.0 3,-0.8 1,-0.2 -1,-0.2 0.882 104.8 58.3 -70.0 -37.0 6.9 -12.2 19.3 20 43 A H H 3< S+ 0 0 169 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.788 99.5 60.6 -60.7 -29.6 6.4 -14.8 16.5 21 44 A Q H 3< S- 0 0 107 -4,-1.2 -1,-0.2 -3,-0.3 2,-0.2 0.789 125.4 -17.0 -70.1 -31.9 9.2 -16.9 18.1 22 45 A S << - 0 0 43 -3,-0.8 2,-0.6 -4,-0.7 3,-0.5 -0.796 40.1-151.6-173.5 133.6 7.3 -17.2 21.5 23 46 A N S S+ 0 0 83 -2,-0.2 3,-0.1 1,-0.2 -4,-0.1 -0.648 90.8 69.1-101.1 67.4 4.4 -15.7 23.5 24 47 A S S S+ 0 0 82 -2,-0.6 2,-0.4 1,-0.2 -1,-0.2 0.246 81.4 78.7-157.4 5.2 5.9 -16.7 26.9 25 48 A T S S- 0 0 61 -3,-0.5 -1,-0.2 -6,-0.1 -3,-0.1 -0.948 79.4-114.1-122.1 142.6 8.9 -14.4 27.2 26 49 A N - 0 0 9 -2,-0.4 2,-0.4 341,-0.1 339,-0.2 -0.434 33.2-151.0 -67.1 148.1 9.2 -10.7 28.2 27 50 A I E +A 364 0A 6 337,-2.6 337,-2.2 -2,-0.1 2,-0.2 -0.972 25.6 157.2-124.8 134.3 10.4 -8.6 25.2 28 51 A F E +A 363 0A 0 -2,-0.4 285,-0.3 335,-0.2 2,-0.3 -0.784 11.5 137.4-158.2 123.2 12.4 -5.4 25.6 29 52 A F E -A 362 0A 1 333,-2.1 333,-2.3 -2,-0.2 3,-0.1 -0.956 47.5-112.1-156.8 169.0 14.8 -3.7 23.1 30 53 A S > - 0 0 0 -2,-0.3 4,-2.1 331,-0.2 5,-0.3 -0.920 16.3-171.4-113.6 106.0 15.7 -0.3 21.6 31 54 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.947 91.2 51.0 -56.8 -43.9 14.7 0.1 17.9 32 55 A V H > S+ 0 0 6 327,-1.3 4,-2.6 1,-0.2 5,-0.2 0.896 109.8 45.4 -60.4 -45.2 16.7 3.4 18.0 33 56 A S H > S+ 0 0 8 327,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.923 116.0 46.2 -73.6 -38.5 19.9 2.1 19.5 34 57 A I H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.944 115.7 45.5 -62.2 -53.8 20.0 -1.0 17.2 35 58 A A H X S+ 0 0 0 -4,-2.6 4,-3.1 -5,-0.3 5,-0.3 0.898 112.0 51.8 -57.3 -41.5 19.2 1.1 14.1 36 59 A T H X S+ 0 0 14 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.919 110.3 49.1 -61.9 -42.9 21.7 3.8 15.0 37 60 A A H X S+ 0 0 2 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.914 115.5 43.3 -63.7 -43.4 24.5 1.2 15.5 38 61 A F H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.881 111.6 52.1 -75.8 -33.2 23.7 -0.5 12.1 39 62 A A H X S+ 0 0 0 -4,-3.1 4,-0.8 2,-0.2 -2,-0.2 0.931 112.2 48.8 -63.3 -41.1 23.3 2.8 10.2 40 63 A M H >< S+ 0 0 2 -4,-2.4 3,-1.2 -5,-0.3 4,-0.3 0.948 109.9 50.6 -60.4 -50.6 26.7 3.7 11.6 41 64 A L H >< S+ 0 0 0 -4,-2.5 3,-2.3 1,-0.2 -1,-0.2 0.849 98.8 66.4 -54.0 -39.2 28.2 0.4 10.6 42 65 A S H >< S+ 0 0 0 -4,-2.2 3,-2.3 1,-0.3 -1,-0.2 0.811 85.9 71.2 -58.5 -28.5 26.9 0.8 7.0 43 66 A L T << S+ 0 0 49 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.748 99.0 49.2 -54.8 -27.9 29.3 3.8 6.7 44 67 A G T < S+ 0 0 0 -3,-2.3 253,-2.0 -4,-0.3 254,-0.9 0.349 106.1 74.7 -91.6 4.9 32.1 1.1 6.6 45 68 A T < - 0 0 9 -3,-2.3 2,-0.3 252,-0.2 250,-0.2 -0.690 60.0-156.8-121.7 166.7 30.3 -1.0 4.0 46 69 A K >> - 0 0 101 248,-1.4 4,-1.3 -2,-0.2 3,-1.0 -0.926 47.9 -14.8-139.0 160.2 29.7 -0.9 0.2 47 70 A A H 3> S- 0 0 60 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 -0.090 123.3 -1.7 55.7-135.5 27.3 -2.2 -2.4 48 71 A D H 3> S+ 0 0 99 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.844 134.7 55.0 -58.8 -37.7 25.0 -5.2 -1.6 49 72 A T H <> S+ 0 0 2 -3,-1.0 4,-1.3 2,-0.2 239,-0.3 0.932 113.5 42.1 -62.6 -46.2 26.4 -5.4 2.0 50 73 A H H X S+ 0 0 14 -4,-1.3 4,-2.0 2,-0.2 3,-0.2 0.949 115.1 47.9 -61.9 -56.6 25.6 -1.7 2.5 51 74 A D H X S+ 0 0 66 -4,-2.9 4,-3.1 1,-0.2 5,-0.3 0.866 106.3 57.2 -57.0 -44.3 22.2 -1.8 0.9 52 75 A E H X S+ 0 0 54 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.905 107.4 50.6 -53.0 -45.0 21.0 -4.9 2.8 53 76 A I H X S+ 0 0 0 -4,-1.3 4,-0.7 -3,-0.2 -2,-0.2 0.961 114.7 40.4 -60.5 -53.1 21.7 -3.1 6.1 54 77 A L H ><>S+ 0 0 0 -4,-2.0 5,-1.9 1,-0.2 3,-1.1 0.939 116.6 49.2 -67.6 -41.2 19.8 0.0 5.3 55 78 A E H ><5S+ 0 0 88 -4,-3.1 3,-1.7 1,-0.2 -1,-0.2 0.886 107.6 56.2 -61.5 -34.7 16.9 -1.9 3.6 56 79 A G H 3<5S+ 0 0 8 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.630 101.8 56.5 -73.2 -13.6 16.8 -4.2 6.7 57 80 A L T <<5S- 0 0 0 -3,-1.1 -47,-0.3 -4,-0.7 -1,-0.3 0.209 128.0-102.6 -93.5 10.4 16.3 -1.0 8.8 58 81 A N T < 5S+ 0 0 48 -3,-1.7 2,-0.5 1,-0.3 -3,-0.2 0.792 75.7 140.2 73.8 31.8 13.2 -0.3 6.7 59 82 A F < - 0 0 1 -5,-1.9 2,-1.0 -52,-0.0 -1,-0.3 -0.930 46.7-143.9-102.2 127.0 14.8 2.4 4.4 60 83 A N >> - 0 0 59 -2,-0.5 4,-2.3 1,-0.2 3,-2.0 -0.806 10.4-161.5 -90.3 104.9 13.7 2.2 0.8 61 84 A L T 34 S+ 0 0 41 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.659 86.5 62.7 -67.9 -16.3 16.9 3.3 -0.9 62 85 A T T 34 S+ 0 0 122 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.650 116.9 31.1 -77.0 -12.3 15.1 4.1 -4.2 63 86 A E T <4 S+ 0 0 148 -3,-2.0 -2,-0.2 1,-0.2 -1,-0.1 0.727 112.4 54.5-116.2 -34.3 13.2 6.8 -2.2 64 87 A I S < S- 0 0 10 -4,-2.3 -1,-0.2 3,-0.0 5,-0.1 -0.917 77.2-127.6-114.6 119.5 15.3 8.2 0.6 65 88 A P >> - 0 0 73 0, 0.0 4,-1.3 0, 0.0 3,-0.9 -0.309 20.4-125.3 -57.0 139.6 18.8 9.8 -0.1 66 89 A E H 3> S+ 0 0 86 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.837 108.6 61.3 -54.0 -38.2 21.5 8.3 2.2 67 90 A A H 3> S+ 0 0 71 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.861 103.6 51.5 -58.4 -36.8 22.5 11.8 3.4 68 91 A Q H <> S+ 0 0 79 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.840 106.0 54.1 -67.9 -38.5 19.0 12.2 4.8 69 92 A I H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.972 114.3 40.7 -58.4 -51.8 19.2 8.8 6.6 70 93 A H H X S+ 0 0 18 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.864 113.8 51.4 -70.5 -35.0 22.5 9.9 8.4 71 94 A E H X S+ 0 0 125 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.916 108.6 55.3 -64.2 -41.5 21.3 13.4 9.1 72 95 A G H X S+ 0 0 5 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.917 110.6 42.8 -49.4 -54.9 18.3 11.8 10.6 73 96 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.857 112.5 53.1 -64.2 -36.8 20.3 9.7 13.0 74 97 A Q H X S+ 0 0 52 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.891 108.7 49.6 -71.1 -37.7 22.7 12.5 13.9 75 98 A E H X S+ 0 0 87 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.922 112.2 48.2 -60.8 -44.8 19.7 14.8 14.8 76 99 A L H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.916 110.8 53.0 -62.8 -41.9 18.3 12.0 16.9 77 100 A L H X S+ 0 0 24 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.885 106.0 49.2 -62.6 -46.2 21.7 11.5 18.6 78 101 A R H < S+ 0 0 132 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.787 109.0 55.8 -68.5 -26.4 22.2 15.1 19.6 79 102 A T H >< S+ 0 0 19 -4,-1.4 3,-0.7 1,-0.2 -1,-0.2 0.906 112.3 41.2 -64.6 -45.4 18.7 15.1 21.1 80 103 A L H 3< S+ 0 0 20 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.626 114.9 53.2 -79.1 -14.2 19.6 12.1 23.3 81 104 A N T 3< S+ 0 0 81 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.345 74.2 141.7-104.0 4.5 23.0 13.4 24.1 82 105 A Q < - 0 0 76 -3,-0.7 -3,-0.1 -4,-0.3 3,-0.0 -0.138 56.3-131.2 -46.5 137.1 21.9 16.9 25.4 83 106 A P S S+ 0 0 127 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.847 107.1 52.0 -58.7 -36.2 24.1 18.1 28.4 84 107 A D S S+ 0 0 151 2,-0.0 -2,-0.1 3,-0.0 -3,-0.0 0.893 78.3 147.9 -63.5 -43.7 20.8 19.0 30.2 85 108 A S - 0 0 38 1,-0.1 138,-0.1 -6,-0.1 -5,-0.0 0.568 28.4-178.2 -10.6 116.8 19.1 15.6 29.7 86 109 A Q S S+ 0 0 103 1,-0.1 84,-0.2 135,-0.1 136,-0.1 0.461 76.1 81.4 -91.7 -8.4 16.8 14.6 32.6 87 110 A L S S- 0 0 5 82,-0.1 81,-0.4 134,-0.1 -1,-0.1 0.892 79.5-159.3 -64.6 -40.8 16.2 11.3 30.7 88 111 A Q + 0 0 129 1,-0.2 80,-0.2 79,-0.1 -1,-0.1 0.796 19.6 178.8 68.5 27.4 19.4 10.0 32.1 89 112 A L - 0 0 30 -9,-0.2 2,-0.5 78,-0.1 -1,-0.2 -0.342 18.2-154.1 -62.9 138.8 19.7 7.4 29.3 90 113 A T E +G 166 0B 41 76,-2.3 76,-2.6 2,-0.0 2,-0.3 -0.968 32.8 145.9-117.9 112.4 22.8 5.2 29.4 91 114 A T E +G 165 0B 54 -2,-0.5 2,-0.3 74,-0.2 74,-0.2 -0.996 13.6 160.2-147.4 147.1 23.7 3.9 25.9 92 115 A G E -G 164 0B 11 72,-1.9 72,-2.1 -2,-0.3 2,-0.4 -0.987 24.3-146.9-157.5 163.4 26.8 3.0 24.0 93 116 A N E -G 163 0B 9 -2,-0.3 25,-1.8 70,-0.2 2,-0.5 -0.991 17.3-164.5-133.6 129.4 27.9 1.1 21.0 94 117 A G E -Gh 162 118B 0 68,-2.7 68,-2.2 -2,-0.4 2,-0.5 -0.967 5.3-161.2-116.1 127.7 31.4 -0.5 21.0 95 118 A L E -Gh 161 119B 0 23,-2.2 25,-3.1 -2,-0.5 2,-0.5 -0.915 7.0-165.6-101.6 133.1 33.2 -1.8 18.0 96 119 A F E -Gh 160 120B 5 64,-2.6 64,-2.3 -2,-0.5 2,-0.4 -0.976 10.8-176.6-123.6 115.9 36.1 -4.2 18.7 97 120 A L E -Gh 159 121B 0 23,-3.1 25,-2.3 -2,-0.5 62,-0.2 -0.883 35.2 -94.4-119.4 140.3 38.4 -4.8 15.7 98 121 A S E > - 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