==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 11-JUL-08 3DRM . COMPND 2 MOLECULE: ALPHA-1-ANTITRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.GOOPTU,I.NOBELI,A.PURKISS,R.L.PHILLIPS,M.MALLYA,D.A.LOMAS, . 362 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16255.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 20.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 36 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 1 1 0 2 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 1 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 . 2 0 1 0 1 3 0 3 1 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 0 124 0, 0.0 3,-1.2 0, 0.0 71,-0.0 0.000 360.0 360.0 360.0 -71.6 -12.3 14.1 -11.8 2 25 A K T 3 + 0 0 131 1,-0.2 4,-0.3 2,-0.1 67,-0.1 0.728 360.0 45.8 -60.0 -25.7 -12.4 12.7 -8.3 3 26 A I T 3> S+ 0 0 2 1,-0.2 4,-2.4 2,-0.1 -1,-0.2 0.497 82.8 96.0 -99.0 -3.6 -13.4 9.2 -9.6 4 27 A T H <> S+ 0 0 8 -3,-1.2 4,-2.8 1,-0.2 5,-0.2 0.895 83.9 50.9 -51.4 -48.7 -10.9 8.9 -12.3 5 28 A P H > S+ 0 0 57 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.918 111.0 49.6 -57.6 -42.3 -8.4 7.0 -10.2 6 29 A N H > S+ 0 0 30 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.893 111.6 48.1 -62.9 -42.3 -11.2 4.5 -9.2 7 30 A L H X S+ 0 0 2 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.911 109.8 52.1 -65.8 -42.8 -12.2 4.1 -12.8 8 31 A A H X S+ 0 0 4 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.901 111.9 47.2 -61.0 -39.1 -8.6 3.5 -13.9 9 32 A E H X S+ 0 0 74 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.897 110.4 51.0 -69.2 -40.5 -8.3 0.8 -11.2 10 33 A F H X S+ 0 0 0 -4,-2.4 4,-2.9 47,-0.3 5,-0.3 0.932 107.5 55.5 -62.1 -43.0 -11.6 -0.8 -12.1 11 34 A A H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.915 110.8 43.4 -55.9 -45.4 -10.3 -0.9 -15.7 12 35 A F H X S+ 0 0 4 -4,-1.7 4,-2.9 2,-0.2 5,-0.2 0.902 112.6 51.9 -69.3 -40.1 -7.2 -2.8 -14.7 13 36 A S H X S+ 0 0 40 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.937 115.0 42.9 -60.5 -46.0 -9.0 -5.2 -12.4 14 37 A L H X S+ 0 0 2 -4,-2.9 4,-2.6 2,-0.2 3,-0.4 0.957 115.2 48.5 -65.3 -51.0 -11.5 -6.1 -15.1 15 38 A Y H X S+ 0 0 2 -4,-2.7 4,-2.7 -5,-0.3 -2,-0.2 0.930 111.7 48.8 -54.2 -52.1 -8.8 -6.4 -17.8 16 39 A R H X S+ 0 0 85 -4,-2.9 4,-1.1 2,-0.2 -1,-0.2 0.782 110.4 53.3 -60.5 -27.8 -6.6 -8.6 -15.7 17 40 A Q H >X S+ 0 0 58 -4,-1.3 4,-1.1 -3,-0.4 3,-0.6 0.965 112.3 42.7 -69.6 -54.0 -9.6 -10.7 -14.9 18 41 A L H 3X S+ 0 0 21 -4,-2.6 4,-0.8 1,-0.2 3,-0.2 0.833 109.6 58.5 -61.5 -35.4 -10.4 -11.2 -18.6 19 42 A A H 3< S+ 0 0 8 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.826 100.1 57.8 -66.8 -30.2 -6.7 -11.7 -19.5 20 43 A H H << S+ 0 0 77 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.858 105.5 51.5 -68.0 -35.9 -6.5 -14.7 -17.1 21 44 A Q H < S+ 0 0 82 -4,-1.1 2,-0.2 -3,-0.2 -2,-0.2 0.961 121.7 5.7 -62.9 -88.9 -9.3 -16.5 -18.9 22 45 A S < - 0 0 44 -4,-0.8 -1,-0.1 1,-0.1 5,-0.0 -0.526 47.0-175.1 -95.3 164.8 -8.3 -16.6 -22.6 23 46 A N S S+ 0 0 104 -2,-0.2 -1,-0.1 -3,-0.1 -4,-0.1 0.207 83.0 59.1-137.9 4.0 -5.1 -15.4 -24.1 24 47 A S S S+ 0 0 82 2,-0.0 2,-0.1 336,-0.0 335,-0.1 0.712 87.9 76.9-107.6 -31.2 -6.2 -15.9 -27.7 25 48 A T S S- 0 0 70 334,-0.1 2,-0.8 1,-0.1 -3,-0.0 -0.465 88.5-104.4 -83.0 156.6 -9.3 -13.7 -28.1 26 49 A N - 0 0 11 334,-0.2 2,-0.2 -2,-0.1 332,-0.2 -0.710 34.5-144.8 -82.4 110.2 -9.2 -10.0 -28.5 27 50 A I E +A 357 0A 9 -2,-0.8 330,-2.5 330,-0.5 2,-0.2 -0.549 30.9 158.7 -75.0 137.0 -10.2 -8.4 -25.2 28 51 A F E +A 356 0A 0 328,-0.3 285,-0.3 -2,-0.2 2,-0.3 -0.759 3.8 136.5-165.1 117.9 -12.2 -5.2 -25.5 29 52 A F E -A 355 0A 1 326,-2.2 326,-1.6 -2,-0.2 3,-0.1 -0.923 47.2-110.4-151.8 174.0 -14.5 -3.3 -23.2 30 53 A S > - 0 0 0 -2,-0.3 4,-2.3 324,-0.2 5,-0.3 -0.901 17.9-172.7-116.5 103.8 -15.6 0.1 -21.8 31 54 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.921 90.2 51.6 -57.8 -40.5 -14.7 0.5 -18.1 32 55 A V H > S+ 0 0 2 320,-1.0 4,-2.0 321,-0.3 5,-0.2 0.838 109.4 45.9 -65.5 -39.3 -16.7 3.7 -18.2 33 56 A S H > S+ 0 0 6 320,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.924 116.5 45.9 -73.4 -41.8 -19.9 2.3 -19.7 34 57 A I H X S+ 0 0 1 -4,-2.3 4,-1.8 2,-0.2 5,-0.2 0.962 115.8 44.9 -64.2 -50.2 -19.8 -0.6 -17.3 35 58 A A H X S+ 0 0 1 -4,-2.8 4,-2.4 -5,-0.3 5,-0.3 0.917 111.0 52.6 -59.8 -47.2 -19.1 1.4 -14.2 36 59 A T H X S+ 0 0 14 -4,-2.0 4,-1.7 -5,-0.2 -1,-0.2 0.877 108.9 52.6 -56.1 -39.5 -21.6 4.1 -15.0 37 60 A A H X S+ 0 0 2 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.895 113.4 39.8 -66.0 -45.5 -24.3 1.5 -15.4 38 61 A F H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.800 111.4 56.7 -78.6 -25.7 -23.8 -0.3 -12.1 39 62 A A H X S+ 0 0 0 -4,-2.4 4,-0.6 -5,-0.2 -2,-0.2 0.903 111.0 46.5 -67.4 -38.7 -23.2 3.0 -10.2 40 63 A M H >< S+ 0 0 2 -4,-1.7 3,-1.5 -5,-0.3 4,-0.3 0.952 110.2 52.6 -65.4 -50.0 -26.6 4.0 -11.5 41 64 A L H >< S+ 0 0 0 -4,-2.3 3,-2.5 1,-0.3 -2,-0.2 0.859 97.2 66.3 -54.6 -38.6 -28.1 0.6 -10.6 42 65 A S H >< S+ 0 0 0 -4,-2.3 3,-2.5 1,-0.3 -1,-0.3 0.803 84.2 74.8 -57.5 -26.0 -26.8 0.9 -7.0 43 66 A L T << S+ 0 0 47 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.707 98.3 46.8 -59.0 -19.0 -29.3 3.8 -6.6 44 67 A G T < S+ 0 0 0 -3,-2.5 253,-1.8 -4,-0.3 254,-0.7 0.292 105.4 75.1-105.9 10.3 -32.0 1.2 -6.4 45 68 A T < - 0 0 6 -3,-2.5 2,-0.3 252,-0.2 250,-0.2 -0.771 61.1-153.7-119.8 164.3 -30.2 -1.1 -4.0 46 69 A K >> - 0 0 93 248,-1.5 4,-1.3 -2,-0.3 3,-0.7 -0.898 47.6 -17.9-135.6 165.3 -29.5 -1.0 -0.2 47 70 A A H 3> S+ 0 0 58 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.044 124.0 1.8 44.9-131.7 -27.1 -2.4 2.4 48 71 A D H 3> S+ 0 0 103 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.916 134.0 52.9 -48.9 -53.7 -24.9 -5.3 1.4 49 72 A T H <> S+ 0 0 4 -3,-0.7 4,-1.1 1,-0.2 239,-0.3 0.901 112.8 45.8 -51.8 -45.0 -26.2 -5.4 -2.2 50 73 A H H X S+ 0 0 12 -4,-1.3 4,-1.5 -3,-0.2 -1,-0.2 0.890 113.7 47.1 -68.1 -41.4 -25.5 -1.7 -2.6 51 74 A D H X S+ 0 0 62 -4,-2.6 4,-2.4 1,-0.2 5,-0.3 0.868 104.3 58.6 -72.6 -35.9 -22.0 -1.8 -1.1 52 75 A E H X S+ 0 0 58 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.898 106.5 53.0 -57.0 -41.4 -20.7 -4.9 -3.1 53 76 A I H X S+ 0 0 0 -4,-1.1 4,-1.1 -5,-0.3 -2,-0.2 0.978 112.1 39.1 -59.2 -62.9 -21.5 -3.0 -6.2 54 77 A L H <>S+ 0 0 0 -4,-1.5 5,-2.0 1,-0.2 -1,-0.2 0.848 119.1 49.1 -59.8 -33.7 -19.6 0.3 -5.6 55 78 A E H ><5S+ 0 0 91 -4,-2.4 3,-1.6 1,-0.2 -1,-0.2 0.842 105.6 57.5 -74.4 -31.1 -16.7 -1.7 -4.0 56 79 A G H 3<5S+ 0 0 6 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.753 103.4 54.0 -68.3 -23.5 -16.8 -4.0 -7.0 57 80 A L T 3<5S- 0 0 1 -4,-1.1 -47,-0.3 -3,-0.2 -1,-0.3 0.069 128.6-102.1 -95.2 19.4 -16.2 -0.9 -9.1 58 81 A N T < 5S+ 0 0 49 -3,-1.6 2,-0.6 1,-0.2 -3,-0.2 0.839 74.9 142.4 64.4 37.0 -13.1 -0.1 -6.8 59 82 A F < - 0 0 3 -5,-2.0 2,-1.0 -6,-0.1 -1,-0.2 -0.953 43.8-147.5-109.1 121.5 -14.7 2.5 -4.6 60 83 A N >> - 0 0 61 -2,-0.6 4,-2.1 1,-0.2 3,-1.7 -0.791 10.7-166.4 -88.4 103.4 -13.7 2.4 -1.0 61 84 A L T 34 S+ 0 0 43 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.705 82.4 67.0 -65.2 -21.7 -16.8 3.6 0.8 62 85 A T T 34 S+ 0 0 124 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.633 116.5 28.5 -73.5 -10.1 -15.0 4.1 4.1 63 86 A E T <4 S+ 0 0 153 -3,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.717 115.4 54.1-119.3 -33.6 -13.2 6.9 2.3 64 87 A I S < S- 0 0 20 -4,-2.1 -1,-0.2 3,-0.0 5,-0.1 -0.932 77.0-127.3-116.5 121.2 -15.3 8.4 -0.5 65 88 A P >> - 0 0 70 0, 0.0 4,-1.3 0, 0.0 3,-0.9 -0.344 20.5-124.0 -61.7 138.3 -18.8 9.7 0.1 66 89 A E H 3> S+ 0 0 89 1,-0.3 4,-2.2 2,-0.2 5,-0.3 0.835 109.6 62.3 -53.0 -36.5 -21.5 8.3 -2.2 67 90 A A H 3> S+ 0 0 76 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.898 102.2 51.0 -57.9 -41.4 -22.5 11.8 -3.3 68 91 A Q H <> S+ 0 0 75 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.857 108.5 53.4 -64.3 -35.8 -19.0 12.3 -4.8 69 92 A I H X S+ 0 0 0 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.986 113.7 38.3 -64.1 -58.6 -19.3 9.0 -6.6 70 93 A H H X S+ 0 0 17 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.865 114.7 57.0 -60.9 -35.8 -22.5 9.7 -8.4 71 94 A E H X S+ 0 0 39 -4,-2.4 4,-1.9 -5,-0.3 -1,-0.2 0.913 106.0 50.3 -62.2 -41.6 -21.4 13.3 -8.9 72 95 A G H X S+ 0 0 7 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.929 109.3 49.6 -62.7 -45.2 -18.3 12.1 -10.7 73 96 A F H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.823 109.5 54.4 -64.1 -29.0 -20.2 9.8 -13.0 74 97 A Q H X S+ 0 0 34 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.889 107.4 45.9 -74.5 -39.0 -22.6 12.7 -13.8 75 98 A E H X S+ 0 0 103 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.854 113.5 52.6 -70.7 -32.0 -19.9 15.2 -14.9 76 99 A L H X S+ 0 0 3 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.915 107.9 50.2 -67.2 -43.0 -18.3 12.4 -16.9 77 100 A L H X S+ 0 0 8 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.901 106.2 55.3 -61.7 -43.5 -21.7 11.8 -18.6 78 101 A R H < S+ 0 0 142 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.912 108.9 49.7 -54.8 -44.7 -22.1 15.4 -19.5 79 102 A T H >< S+ 0 0 29 -4,-1.6 3,-1.2 1,-0.2 -2,-0.2 0.949 111.6 46.0 -59.4 -53.9 -18.8 15.3 -21.2 80 103 A L H 3< S+ 0 0 18 -4,-2.2 9,-0.2 1,-0.3 -1,-0.2 0.822 119.5 39.5 -62.3 -36.1 -19.5 12.2 -23.3 81 104 A N T 3< S+ 0 0 76 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 -0.180 79.3 146.7-110.5 42.2 -22.9 13.3 -24.4 82 105 A Q < - 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