==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 22-JUL-11 3T1P . COMPND 2 MOLECULE: ALPHA-1-ANTITRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.A.HUNTINGTON,M.YAMASAKI . 371 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19224.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 89 24.0 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 . 2 0.5 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 . 45 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 1 0 1 0 2 1 1 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 3 1 0 1 2 2 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 88 0, 0.0 3,-1.3 0, 0.0 71,-0.0 0.000 360.0 360.0 360.0 131.9 17.9 -21.3 -41.3 2 25 A K T 3 + 0 0 93 1,-0.3 4,-0.2 2,-0.1 67,-0.0 0.645 360.0 57.0 -71.7 -17.2 15.6 -24.2 -41.4 3 26 A I T >> S+ 0 0 4 1,-0.2 4,-1.5 2,-0.1 3,-0.7 0.596 77.6 94.0 -93.2 -8.5 14.7 -24.2 -37.7 4 27 A T H <> S+ 0 0 53 -3,-1.3 4,-2.7 1,-0.3 5,-0.2 0.851 77.2 59.1 -58.0 -44.8 13.4 -20.7 -37.4 5 28 A P H 3> S+ 0 0 52 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.916 106.1 49.2 -51.1 -45.3 9.7 -21.5 -38.0 6 29 A N H <> S+ 0 0 39 -3,-0.7 4,-3.0 -4,-0.2 -2,-0.2 0.905 109.9 50.9 -62.2 -44.8 9.7 -23.8 -34.9 7 30 A L H X S+ 0 0 15 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.941 108.4 52.7 -55.9 -52.7 11.3 -21.1 -32.8 8 31 A A H X S+ 0 0 21 -4,-2.7 4,-2.3 2,-0.2 3,-0.3 0.958 112.2 44.4 -45.1 -55.2 8.7 -18.6 -33.9 9 32 A E H X S+ 0 0 61 -4,-2.4 4,-4.8 1,-0.3 -2,-0.2 0.907 111.6 53.1 -66.1 -35.1 5.9 -20.9 -32.9 10 33 A F H X S+ 0 0 0 -4,-3.0 4,-3.4 47,-0.3 -1,-0.3 0.848 108.1 51.6 -64.4 -37.1 7.7 -21.7 -29.6 11 34 A A H X S+ 0 0 13 -4,-2.7 4,-2.4 -3,-0.3 -1,-0.2 0.890 115.3 41.3 -64.3 -42.3 7.8 -18.0 -29.0 12 35 A F H X S+ 0 0 30 -4,-2.3 4,-3.0 -5,-0.2 -2,-0.2 0.956 115.8 50.1 -68.7 -53.4 4.1 -17.8 -29.7 13 36 A S H X S+ 0 0 18 -4,-4.8 4,-1.8 1,-0.2 -2,-0.2 0.969 117.0 41.0 -39.8 -62.6 3.5 -21.0 -27.7 14 37 A L H X S+ 0 0 0 -4,-3.4 4,-0.9 1,-0.2 -1,-0.2 0.798 113.7 51.2 -66.0 -42.4 5.5 -19.7 -24.8 15 38 A Y H >X S+ 0 0 51 -4,-2.4 4,-1.9 -5,-0.2 3,-1.8 0.976 106.8 56.2 -53.2 -53.0 4.2 -16.1 -24.9 16 39 A R H 3X S+ 0 0 84 -4,-3.0 4,-3.1 1,-0.3 3,-0.5 0.900 104.9 51.4 -48.5 -47.9 0.6 -17.4 -24.9 17 40 A Q H 3< S+ 0 0 57 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.730 107.5 53.7 -61.4 -31.2 1.2 -19.3 -21.7 18 41 A L H < + 0 0 51 -4,-1.4 3,-0.6 1,-0.1 -1,-0.2 -0.742 51.7 175.9-151.3 95.5 -1.5 -13.2 -15.9 23 46 A N T 3 S+ 0 0 94 -2,-0.2 2,-1.4 1,-0.2 -1,-0.1 0.911 81.5 66.1 -50.9 -43.4 -3.4 -10.8 -18.1 24 47 A S T 3 S+ 0 0 96 -5,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.039 94.7 71.7 -86.5 37.5 -2.7 -8.0 -15.6 25 48 A T S < S- 0 0 79 -2,-1.4 2,-0.2 -3,-0.6 -3,-0.1 -0.981 81.3 -92.8-152.0 160.6 1.1 -7.8 -16.1 26 49 A N - 0 0 105 -2,-0.3 2,-0.4 245,-0.1 -2,-0.0 -0.477 36.5-155.3 -78.9 145.3 4.0 -6.8 -18.3 27 50 A I + 0 0 43 -2,-0.2 2,-0.2 245,-0.1 245,-0.1 -0.952 26.3 143.9-130.3 128.1 5.5 -9.4 -20.7 28 51 A F + 0 0 44 -2,-0.4 2,-0.3 285,-0.0 285,-0.3 -0.811 15.2 149.9-160.5 131.0 9.0 -9.7 -22.3 29 52 A F - 0 0 34 -2,-0.2 3,-0.1 283,-0.1 297,-0.1 -0.976 42.5-120.1-155.0 157.5 11.1 -12.7 -23.0 30 53 A S > - 0 0 19 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 -0.860 16.1-168.3-105.6 102.4 13.8 -14.1 -25.4 31 54 A P H > S+ 0 0 35 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.845 90.3 51.4 -53.0 -30.3 12.4 -17.2 -27.1 32 55 A V H > S+ 0 0 42 2,-0.2 4,-3.0 1,-0.2 5,-0.4 0.976 103.1 52.0 -76.6 -57.3 16.0 -17.9 -28.2 33 56 A S H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.905 116.5 45.5 -42.6 -46.4 17.9 -17.6 -24.9 34 57 A I H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.993 113.7 43.3 -64.2 -65.1 15.3 -20.2 -23.6 35 58 A A H X S+ 0 0 0 -4,-2.2 4,-3.5 1,-0.2 5,-0.3 0.816 114.7 52.2 -53.2 -43.0 15.2 -22.7 -26.4 36 59 A T H X S+ 0 0 4 -4,-3.0 4,-3.7 2,-0.2 5,-0.4 0.969 106.1 51.9 -57.0 -60.6 19.0 -22.6 -26.8 37 60 A A H X S+ 0 0 0 -4,-2.1 4,-1.3 -5,-0.4 -1,-0.2 0.892 117.4 42.3 -38.0 -40.8 19.6 -23.3 -23.1 38 61 A F H X S+ 0 0 2 -4,-1.9 4,-2.9 2,-0.3 -2,-0.2 0.885 114.1 45.5 -89.9 -40.5 17.3 -26.2 -23.5 39 62 A A H < S+ 0 0 0 -4,-3.5 4,-0.4 2,-0.2 -2,-0.2 0.940 116.0 50.4 -60.2 -44.1 18.5 -27.7 -26.8 40 63 A M H < S+ 0 0 1 -4,-3.7 3,-0.5 -5,-0.3 4,-0.3 0.840 114.6 44.4 -63.2 -31.1 22.0 -27.2 -25.4 41 64 A L H >< S+ 0 0 3 -4,-1.3 3,-1.5 -5,-0.4 4,-0.3 0.835 97.2 72.5 -75.3 -40.3 20.7 -29.0 -22.3 42 65 A S G >< S+ 0 0 0 -4,-2.9 3,-0.6 1,-0.3 -1,-0.2 0.624 85.1 72.5 -51.0 -17.0 19.0 -31.7 -24.3 43 66 A L G 3 S+ 0 0 23 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.2 0.907 94.1 48.1 -70.1 -40.9 22.5 -33.0 -25.1 44 67 A G G < S+ 0 0 0 -3,-1.5 253,-1.0 -4,-0.3 254,-0.3 0.452 107.9 78.3 -74.9 2.0 23.1 -34.4 -21.6 45 68 A T < - 0 0 10 -3,-0.6 2,-0.3 -4,-0.3 250,-0.1 -0.797 61.1-169.0-120.3 157.2 19.7 -36.0 -21.9 46 69 A K >> - 0 0 40 248,-0.5 4,-1.6 -2,-0.3 3,-0.7 -0.867 40.0 -5.4-140.8 160.6 18.4 -39.1 -23.6 47 70 A A H 3> S- 0 0 68 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 -0.178 118.1 -12.6 63.8-138.0 15.3 -41.1 -24.7 48 71 A D H 3> S+ 0 0 97 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.773 133.8 60.4 -77.7 -31.4 11.8 -40.1 -23.6 49 72 A T H <> S+ 0 0 5 -3,-0.7 4,-0.8 2,-0.2 239,-0.2 0.946 112.7 39.1 -47.6 -56.1 13.2 -37.6 -21.1 50 73 A H H >X S+ 0 0 13 -4,-1.6 4,-1.1 1,-0.2 3,-0.8 0.916 109.3 60.3 -68.6 -40.5 14.9 -35.8 -23.9 51 74 A D H 3X S+ 0 0 59 -4,-2.2 4,-2.1 1,-0.3 5,-0.3 0.862 96.2 60.6 -58.2 -50.3 12.0 -36.2 -26.4 52 75 A E H 3X S+ 0 0 45 -4,-1.7 4,-1.0 1,-0.2 -1,-0.3 0.891 102.7 55.1 -36.6 -55.6 9.5 -34.3 -24.3 53 76 A I H XX S+ 0 0 0 -3,-0.8 3,-1.5 -4,-0.8 4,-0.9 0.972 109.7 40.0 -48.7 -60.7 11.8 -31.2 -24.5 54 77 A L H 3<>S+ 0 0 0 -4,-1.1 5,-2.7 1,-0.3 -1,-0.2 0.751 112.0 54.0 -80.0 -25.7 12.2 -30.8 -28.2 55 78 A E H 3<5S+ 0 0 108 -4,-2.1 -1,-0.3 3,-0.2 3,-0.3 0.733 112.9 50.1 -66.0 -20.3 8.6 -31.6 -29.1 56 79 A G H <<5S+ 0 0 2 -3,-1.5 -2,-0.3 -4,-1.0 -1,-0.2 0.615 99.6 58.7 -96.7 -16.8 8.1 -28.8 -26.5 57 80 A L T <5S- 0 0 2 -4,-0.9 -47,-0.3 -5,-0.1 -1,-0.2 0.214 131.2-100.2 -85.5 15.6 10.5 -26.4 -28.2 58 81 A N T 5S+ 0 0 49 -5,-0.3 2,-0.4 -3,-0.3 -3,-0.2 0.806 76.2 144.2 72.6 41.5 8.0 -27.0 -31.0 59 82 A F < - 0 0 8 -5,-2.7 2,-0.8 -6,-0.1 -1,-0.2 -0.826 46.7-138.8-113.3 141.6 10.0 -29.6 -33.0 60 83 A N >> - 0 0 92 -2,-0.4 4,-2.3 1,-0.1 3,-0.6 -0.860 17.5-176.5 -99.1 103.3 8.6 -32.5 -35.0 61 84 A L T 34 S+ 0 0 44 -2,-0.8 -1,-0.1 1,-0.3 5,-0.1 0.742 78.8 69.0 -78.1 -25.9 10.9 -35.4 -34.4 62 85 A T T 34 S+ 0 0 99 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 -0.045 115.7 30.1 -74.4 31.3 9.0 -37.8 -36.7 63 86 A E T <4 S+ 0 0 130 -3,-0.6 -2,-0.2 1,-0.3 -1,-0.1 0.313 117.1 45.9-151.5 -55.4 10.4 -35.4 -39.4 64 87 A I S < S- 0 0 17 -4,-2.3 -1,-0.3 3,-0.0 5,-0.0 -0.891 73.3-135.5-108.1 124.1 13.8 -33.9 -38.4 65 88 A P > - 0 0 68 0, 0.0 4,-1.0 0, 0.0 3,-0.1 -0.233 29.4-107.1 -64.0 163.4 16.6 -36.0 -36.9 66 89 A E H > S+ 0 0 88 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.859 117.4 58.2 -62.7 -38.5 18.5 -34.7 -33.9 67 90 A A H > S+ 0 0 67 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.932 102.6 51.1 -54.8 -51.8 21.6 -34.0 -36.1 68 91 A Q H > S+ 0 0 115 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.758 110.8 51.7 -65.4 -24.8 19.8 -31.6 -38.4 69 92 A I H X S+ 0 0 0 -4,-1.0 4,-2.0 -3,-0.3 -1,-0.2 0.970 107.4 46.8 -71.7 -59.0 18.4 -29.6 -35.5 70 93 A H H X S+ 0 0 8 -4,-2.0 4,-2.2 1,-0.3 -2,-0.2 0.761 109.3 57.4 -64.4 -27.5 21.6 -29.0 -33.5 71 94 A E H X S+ 0 0 124 -4,-1.7 4,-3.0 -5,-0.2 -1,-0.3 0.958 104.7 51.6 -58.3 -53.9 23.3 -27.9 -36.8 72 95 A G H X S+ 0 0 11 -4,-1.2 4,-2.8 1,-0.2 -2,-0.2 0.920 110.6 47.7 -51.0 -51.7 20.6 -25.3 -37.3 73 96 A F H X S+ 0 0 4 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.940 110.9 51.2 -51.2 -57.7 21.2 -23.9 -33.8 74 97 A Q H X S+ 0 0 85 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.951 112.1 47.2 -47.3 -52.5 24.9 -23.8 -34.3 75 98 A E H X S+ 0 0 47 -4,-3.0 4,-2.8 2,-0.2 -2,-0.2 0.939 113.7 46.9 -55.0 -53.8 24.5 -21.9 -37.6 76 99 A L H X S+ 0 0 36 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.966 110.1 50.5 -57.8 -58.6 22.1 -19.4 -36.1 77 100 A L H X S+ 0 0 14 -4,-2.7 4,-1.0 1,-0.2 3,-0.4 0.889 112.3 50.1 -44.5 -49.5 24.1 -18.6 -33.0 78 101 A R H >X S+ 0 0 31 -4,-2.3 3,-2.2 -5,-0.3 4,-0.8 0.981 105.1 55.9 -53.4 -58.7 27.1 -18.1 -35.2 79 102 A T H >< S+ 0 0 81 -4,-2.8 3,-0.8 1,-0.3 -1,-0.2 0.798 105.9 53.4 -40.3 -41.5 25.2 -15.7 -37.5 80 103 A L H 3< S+ 0 0 47 -4,-1.8 -1,-0.3 -3,-0.4 -2,-0.2 0.766 98.6 61.3 -77.3 -23.3 24.3 -13.5 -34.6 81 104 A N H << S+ 0 0 80 -3,-2.2 -1,-0.2 -4,-1.0 -2,-0.2 0.659 108.5 44.6 -78.0 -13.6 27.9 -13.1 -33.3 82 105 A Q S << S+ 0 0 140 -3,-0.8 -1,-0.3 -4,-0.8 3,-0.1 -0.670 77.8 146.2-134.4 78.1 28.9 -11.4 -36.6 83 106 A P - 0 0 46 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 -0.067 61.3 -56.0 -88.1-165.4 26.3 -8.8 -37.7 84 107 A D > - 0 0 61 1,-0.1 3,-0.9 138,-0.0 140,-0.1 -0.371 57.1-116.3 -59.8 153.5 26.6 -5.5 -39.5 85 108 A S T 3 S+ 0 0 103 1,-0.2 -1,-0.1 -3,-0.1 138,-0.0 0.743 111.8 60.5 -73.5 -25.3 29.0 -3.3 -37.5 86 109 A Q T 3 S+ 0 0 125 1,-0.1 2,-0.6 2,-0.0 84,-0.5 0.522 97.3 70.3 -77.8 -8.7 26.3 -0.7 -36.7 87 110 A L E < S-A 169 0A 4 -3,-0.9 2,-0.5 82,-0.1 82,-0.2 -0.944 76.6-145.2-119.8 111.8 24.3 -3.3 -34.9 88 111 A Q E +A 168 0A 89 80,-2.1 80,-1.8 -2,-0.6 2,-0.3 -0.644 31.9 157.9 -83.2 121.3 25.6 -4.7 -31.5 89 112 A L E +A 167 0A 30 -2,-0.5 2,-0.3 78,-0.2 78,-0.2 -0.822 5.3 160.3-151.7 112.1 24.8 -8.3 -31.1 90 113 A T E -A 166 0A 47 76,-1.6 76,-2.0 -2,-0.3 2,-0.3 -0.874 11.9-172.9-126.0 156.8 26.5 -10.9 -28.8 91 114 A T E -A 165 0A 16 -2,-0.3 2,-0.3 74,-0.2 74,-0.2 -0.979 3.4-179.7-148.9 140.6 25.5 -14.3 -27.4 92 115 A G E -A 164 0A 5 72,-1.3 72,-1.8 -2,-0.3 2,-0.3 -0.998 14.3-165.8-141.5 137.0 27.3 -16.5 -24.8 93 116 A N - 0 0 5 23,-0.4 25,-0.6 -2,-0.3 70,-0.2 -0.538 21.3-178.4-122.7 71.7 26.4 -19.9 -23.4 94 117 A G E -b 118 0A 0 -2,-0.3 68,-2.5 23,-0.2 2,-0.5 -0.382 14.2-155.7 -77.6 145.9 28.6 -20.5 -20.3 95 118 A L E -bC 119 161A 12 23,-3.2 25,-1.8 66,-0.2 2,-0.6 -0.939 7.9-153.7-127.4 106.7 28.5 -23.7 -18.3 96 119 A F E -bC 120 160A 8 64,-2.0 64,-1.3 -2,-0.5 2,-0.4 -0.737 12.5-160.0 -91.3 124.3 29.7 -23.4 -14.7 97 120 A L E -b 121 0A 29 23,-3.5 25,-3.2 -2,-0.6 62,-0.2 -0.765 18.8-119.5-110.3 136.0 31.0 -26.6 -13.1 98 121 A S E -b 122 0A 27 60,-0.5 2,-0.6 -2,-0.4 3,-0.4 -0.432 44.1-100.4 -60.4 141.4 31.5 -27.6 -9.5 99 122 A E S S+ 0 0 78 23,-1.1 -1,-0.1 1,-0.2 22,-0.1 -0.594 107.9 32.8 -71.9 112.6 35.1 -28.4 -8.7 100 123 A G S S+ 0 0 85 -2,-0.6 2,-0.5 1,-0.2 -1,-0.2 0.783 78.4 151.3 109.0 48.6 35.5 -32.1 -8.7 101 124 A L - 0 0 38 -3,-0.4 2,-0.7 -4,-0.0 -1,-0.2 -0.934 39.0-144.1-120.2 118.6 33.0 -33.3 -11.3 102 125 A K - 0 0 61 -2,-0.5 198,-0.6 199,-0.2 199,-0.4 -0.727 33.8-170.6 -82.7 114.7 33.5 -36.5 -13.3 103 126 A L B -H 299 0B 77 -2,-0.7 2,-0.4 196,-0.2 196,-0.3 -0.515 27.3-117.1-106.5 165.6 32.1 -35.8 -16.8 104 127 A V > - 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