==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 10-SEP-99 1QLP . COMPND 2 MOLECULE: ALPHA-1-ANTITRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.R.ELLIOTT,X.Y.PEI,T.DAFFORN,R.J.READ,R.W.CARRELL, . 372 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17450.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 19.6 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 . 38 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 23.4 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 1 0 0 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 23 A F 0 0 183 0, 0.0 2,-0.3 0, 0.0 357,-0.1 0.000 360.0 360.0 360.0 49.8 8.9 14.8 13.8 2 24 A N > - 0 0 31 355,-0.1 3,-1.7 356,-0.1 71,-0.0 -0.932 360.0-120.1-163.7 139.3 11.9 13.5 11.8 3 25 A K T 3 S+ 0 0 115 -2,-0.3 4,-0.2 1,-0.3 -1,-0.1 0.782 115.9 41.7 -52.6 -33.5 12.5 12.3 8.3 4 26 A I T 3> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.1 -1,-0.3 0.442 87.9 94.1 -98.3 1.7 13.6 8.8 9.5 5 27 A T H <> S+ 0 0 3 -3,-1.7 4,-2.4 1,-0.2 5,-0.2 0.920 83.1 52.3 -58.0 -47.7 11.0 8.4 12.2 6 28 A P H > S+ 0 0 58 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.870 111.4 48.6 -55.9 -39.0 8.5 6.5 10.0 7 29 A N H > S+ 0 0 27 -4,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.900 110.1 49.5 -68.4 -45.8 11.3 4.1 9.1 8 30 A L H X S+ 0 0 1 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.844 110.2 51.9 -62.5 -35.6 12.4 3.6 12.7 9 31 A A H X S+ 0 0 5 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.904 110.3 48.3 -69.5 -38.7 8.8 2.9 13.7 10 32 A E H X S+ 0 0 83 -4,-1.8 4,-2.6 -5,-0.2 -2,-0.2 0.906 112.9 48.8 -66.7 -37.4 8.5 0.3 10.9 11 33 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 47,-0.3 5,-0.3 0.930 107.5 54.3 -67.3 -44.5 11.8 -1.2 12.1 12 34 A A H X S+ 0 0 1 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.902 112.5 45.0 -54.2 -44.7 10.7 -1.3 15.7 13 35 A F H X S+ 0 0 6 -4,-2.0 4,-3.4 2,-0.2 5,-0.4 0.948 111.2 48.7 -69.4 -50.1 7.6 -3.3 14.6 14 36 A S H X S+ 0 0 36 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.934 116.8 46.0 -57.2 -38.3 9.2 -5.8 12.2 15 37 A L H X S+ 0 0 2 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.943 113.9 47.9 -67.1 -47.2 11.7 -6.4 15.0 16 38 A Y H X S+ 0 0 4 -4,-2.6 4,-3.0 -5,-0.3 5,-0.2 0.948 112.6 47.0 -58.8 -51.3 9.0 -6.7 17.7 17 39 A R H X S+ 0 0 83 -4,-3.4 4,-1.3 2,-0.2 -1,-0.2 0.800 110.3 55.5 -63.9 -26.5 6.8 -9.0 15.6 18 40 A Q H X S+ 0 0 41 -4,-1.5 4,-1.9 -5,-0.4 3,-0.3 0.974 112.9 39.8 -67.2 -52.8 9.9 -11.1 14.9 19 41 A L H X S+ 0 0 7 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.870 113.4 54.1 -64.6 -39.7 10.7 -11.6 18.6 20 42 A A H < S+ 0 0 11 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.813 108.5 52.1 -65.2 -29.6 7.0 -12.0 19.6 21 43 A H H < S+ 0 0 167 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.904 98.7 61.4 -73.7 -44.0 6.8 -14.8 17.0 22 44 A Q H < S- 0 0 113 -4,-1.9 2,-0.3 1,-0.2 -2,-0.2 0.920 128.8 -18.0 -47.9 -49.8 9.8 -16.8 18.2 23 45 A S < - 0 0 49 -4,-1.3 -1,-0.2 3,-0.1 3,-0.2 -0.975 46.3-157.1-159.2 147.1 8.0 -17.2 21.5 24 46 A N S S+ 0 0 74 -2,-0.3 -4,-0.1 -3,-0.2 -3,-0.1 0.169 84.2 72.5-112.2 16.1 5.1 -15.7 23.5 25 47 A S S S+ 0 0 88 2,-0.1 2,-0.3 -5,-0.0 -1,-0.1 0.196 83.1 78.4-115.7 17.2 6.2 -16.7 27.0 26 48 A T S S- 0 0 66 -3,-0.2 2,-0.2 -6,-0.1 -3,-0.1 -0.937 83.0-107.9-125.8 148.1 9.1 -14.4 27.5 27 49 A N - 0 0 4 -2,-0.3 2,-0.4 341,-0.1 339,-0.2 -0.514 34.8-148.8 -70.6 138.4 9.3 -10.7 28.4 28 50 A I E +A 365 0A 7 337,-2.4 337,-3.0 -2,-0.2 2,-0.3 -0.930 27.2 155.6-115.8 133.5 10.5 -8.6 25.5 29 51 A F E +A 364 0A 0 -2,-0.4 285,-0.4 335,-0.3 2,-0.3 -0.850 11.8 139.3-157.7 118.0 12.5 -5.4 25.8 30 52 A F E -A 363 0A 1 333,-2.2 333,-2.2 -2,-0.3 3,-0.1 -0.972 46.2-113.7-153.3 165.1 14.7 -3.8 23.2 31 53 A S > - 0 0 0 -2,-0.3 4,-2.1 331,-0.2 5,-0.3 -0.885 16.8-173.8-110.0 103.8 15.8 -0.4 21.7 32 54 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.912 90.6 50.2 -57.2 -42.2 14.8 0.1 18.1 33 55 A V H > S+ 0 0 4 327,-1.1 4,-2.0 328,-0.2 5,-0.2 0.881 109.2 47.2 -65.9 -43.7 16.8 3.3 18.2 34 56 A S H > S+ 0 0 10 327,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.899 116.1 45.5 -68.0 -39.3 20.0 2.0 19.7 35 57 A I H X S+ 0 0 3 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.921 114.4 46.2 -68.2 -47.4 20.1 -1.0 17.3 36 58 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.3 5,-0.2 0.877 112.6 51.1 -64.1 -39.8 19.3 1.0 14.1 37 59 A T H X S+ 0 0 17 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.893 109.4 50.6 -65.3 -42.2 21.8 3.7 15.0 38 60 A A H X S+ 0 0 3 -4,-1.7 4,-1.8 1,-0.2 -2,-0.2 0.911 114.3 43.6 -61.2 -46.5 24.5 1.2 15.6 39 61 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.843 110.1 53.9 -73.8 -31.8 23.9 -0.5 12.2 40 62 A A H X S+ 0 0 0 -4,-2.3 4,-0.7 2,-0.2 -1,-0.2 0.922 110.4 49.1 -65.7 -42.2 23.5 2.7 10.2 41 63 A M H >< S+ 0 0 2 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.912 110.5 50.9 -60.4 -43.9 26.9 3.8 11.6 42 64 A L H >< S+ 0 0 0 -4,-1.8 3,-2.5 1,-0.2 -1,-0.2 0.874 97.3 66.1 -62.2 -40.9 28.4 0.4 10.6 43 65 A S H >< S+ 0 0 0 -4,-2.2 3,-2.4 1,-0.3 -1,-0.2 0.785 85.7 75.1 -53.9 -27.3 27.1 0.7 7.1 44 66 A L T << S+ 0 0 51 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.708 97.1 46.2 -57.2 -25.7 29.5 3.6 6.7 45 67 A G T < S+ 0 0 0 -3,-2.5 253,-2.0 -4,-0.2 254,-0.9 0.183 107.2 73.8-102.6 12.1 32.3 1.0 6.5 46 68 A T < - 0 0 8 -3,-2.4 2,-0.3 252,-0.2 250,-0.2 -0.805 60.8-158.6-121.9 171.1 30.5 -1.3 4.0 47 69 A K >> - 0 0 108 248,-1.4 4,-1.3 -2,-0.3 3,-0.9 -0.918 45.0 -7.6-146.4 166.7 29.7 -1.1 0.3 48 70 A A H 3> S- 0 0 61 -2,-0.3 4,-3.1 1,-0.2 3,-0.3 -0.068 122.2 -5.3 51.0-141.3 27.4 -2.5 -2.4 49 71 A D H 3> S+ 0 0 97 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.851 135.3 56.1 -51.1 -42.7 25.0 -5.4 -1.5 50 72 A T H <> S+ 0 0 4 -3,-0.9 4,-1.3 2,-0.2 239,-0.3 0.926 113.9 41.1 -56.9 -45.8 26.5 -5.7 2.0 51 73 A H H X S+ 0 0 17 -4,-1.3 4,-1.8 -3,-0.3 3,-0.4 0.967 114.4 50.6 -64.7 -55.7 25.7 -2.0 2.6 52 74 A D H X S+ 0 0 56 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.854 105.0 57.2 -53.3 -42.9 22.3 -2.1 0.9 53 75 A E H X S+ 0 0 46 -4,-2.8 4,-2.3 -5,-0.2 -1,-0.2 0.916 106.1 51.5 -56.2 -46.3 21.2 -5.1 2.9 54 76 A I H X S+ 0 0 0 -4,-1.3 4,-0.5 -3,-0.4 -2,-0.2 0.913 112.0 43.2 -59.0 -49.6 21.8 -3.2 6.2 55 77 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.0 1,-0.2 3,-0.6 0.895 116.2 48.1 -68.0 -36.8 19.9 -0.1 5.3 56 78 A E H ><5S+ 0 0 115 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.825 107.2 55.8 -70.9 -32.3 17.0 -2.1 3.8 57 79 A G H 3<5S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.614 102.7 57.6 -73.0 -13.8 16.9 -4.4 6.9 58 80 A L T <<5S- 0 0 1 -3,-0.6 -47,-0.3 -4,-0.5 -1,-0.3 0.179 126.9-104.9 -99.7 14.7 16.5 -1.1 8.9 59 81 A N T < 5S+ 0 0 52 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.756 74.8 139.6 70.5 29.3 13.4 -0.5 6.8 60 82 A F < - 0 0 3 -5,-2.0 2,-1.0 -52,-0.0 -1,-0.2 -0.899 46.3-144.2-104.3 131.7 14.8 2.2 4.5 61 83 A N >> - 0 0 73 -2,-0.5 3,-2.2 1,-0.2 4,-2.2 -0.822 9.4-164.1 -95.9 99.2 13.8 2.1 0.9 62 84 A L T 34 S+ 0 0 41 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.675 85.2 63.8 -58.8 -17.7 16.9 3.3 -1.0 63 85 A T T 34 S+ 0 0 125 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.691 116.2 29.8 -79.2 -14.9 15.0 3.9 -4.2 64 86 A E T <4 S+ 0 0 148 -3,-2.2 -2,-0.2 1,-0.2 -1,-0.1 0.728 116.3 50.7-114.5 -31.4 13.0 6.6 -2.3 65 87 A I S < S- 0 0 8 -4,-2.2 -1,-0.2 3,-0.0 5,-0.1 -0.949 77.8-126.5-119.8 122.9 15.2 8.1 0.4 66 88 A P >> - 0 0 74 0, 0.0 3,-1.3 0, 0.0 4,-1.3 -0.314 19.4-125.4 -62.5 138.4 18.8 9.4 -0.3 67 89 A E H 3> S+ 0 0 82 1,-0.3 4,-2.1 2,-0.2 3,-0.3 0.840 108.6 61.4 -53.1 -39.4 21.5 8.0 2.0 68 90 A A H 3> S+ 0 0 78 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.841 103.4 51.2 -59.0 -33.7 22.6 11.5 3.0 69 91 A Q H <> S+ 0 0 82 -3,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.837 106.2 55.7 -71.7 -33.2 19.1 12.1 4.5 70 92 A I H X S+ 0 0 0 -4,-1.3 4,-1.9 -3,-0.3 -2,-0.2 0.962 111.4 41.4 -63.3 -51.9 19.4 8.8 6.4 71 93 A H H X S+ 0 0 24 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.885 114.1 51.0 -66.3 -40.0 22.6 9.7 8.2 72 94 A E H X S+ 0 0 74 -4,-2.0 4,-2.9 -5,-0.2 5,-0.2 0.884 107.7 56.6 -64.0 -34.0 21.6 13.3 8.9 73 95 A G H X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.932 109.9 42.9 -60.8 -45.9 18.4 11.8 10.3 74 96 A F H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.877 111.7 57.0 -68.4 -35.1 20.5 9.7 12.7 75 97 A Q H X S+ 0 0 25 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.951 107.4 45.4 -60.1 -52.6 22.7 12.8 13.4 76 98 A E H X S+ 0 0 87 -4,-2.9 4,-0.5 1,-0.2 -1,-0.2 0.862 111.1 55.5 -59.6 -36.1 19.8 15.0 14.5 77 99 A L H >X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.2 3,-0.7 0.929 110.7 44.0 -62.1 -45.6 18.5 12.1 16.6 78 100 A L H 3X S+ 0 0 23 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.909 105.8 59.1 -67.2 -43.8 21.8 11.8 18.5 79 101 A R H 3< S+ 0 0 132 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.657 113.6 43.3 -60.6 -12.5 22.2 15.6 19.0 80 102 A T H << S+ 0 0 25 -3,-0.7 3,-0.4 -4,-0.5 -2,-0.2 0.843 105.4 56.9 -98.0 -46.5 18.9 15.3 20.8 81 103 A L H < S+ 0 0 39 -4,-2.2 2,-0.3 1,-0.2 7,-0.3 0.724 115.1 37.7 -60.3 -25.9 19.3 12.1 22.9 82 104 A N S < S+ 0 0 105 -4,-1.5 -1,-0.2 5,-0.1 5,-0.1 -0.662 73.9 147.2-134.6 83.3 22.5 13.5 24.6 83 105 A Q - 0 0 107 3,-0.6 3,-0.3 -3,-0.4 -3,-0.1 -0.869 44.7-123.5-115.4 147.5 22.4 17.2 25.4 84 106 A P S S+ 0 0 122 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 0.966 99.2 35.8 -49.3 -91.2 24.1 18.9 28.4 85 107 A D S S+ 0 0 164 1,-0.1 2,-0.4 2,-0.0 0, 0.0 0.553 117.1 58.2 -47.0 -14.5 21.6 20.9 30.4 86 108 A S + 0 0 76 -3,-0.3 -3,-0.6 139,-0.0 2,-0.4 -0.980 62.5 178.7-127.6 126.6 18.8 18.4 29.9 87 109 A Q - 0 0 130 -2,-0.4 -5,-0.1 1,-0.1 -6,-0.1 -0.946 25.4-174.8-135.4 120.7 19.0 14.7 30.8 88 110 A L - 0 0 14 -2,-0.4 81,-0.2 -7,-0.3 83,-0.2 0.452 59.2-114.1 -80.8 -1.6 16.3 12.0 30.3 89 111 A Q + 0 0 87 1,-0.2 80,-0.9 81,-0.1 2,-0.6 0.982 55.8 166.3 64.4 61.1 18.9 9.9 32.2 90 112 A L E -G 168 0B 37 -9,-0.2 2,-0.9 78,-0.1 -1,-0.2 -0.929 23.2-162.9-112.0 115.9 19.7 7.4 29.4 91 113 A T E +G 167 0B 47 76,-2.4 76,-3.2 -2,-0.6 2,-0.3 -0.845 31.6 149.3 -99.8 101.9 22.8 5.3 29.8 92 114 A T E +G 166 0B 70 -2,-0.9 2,-0.3 74,-0.3 74,-0.2 -0.910 15.8 166.1-132.9 160.2 23.7 3.9 26.3 93 115 A G E -G 165 0B 11 72,-2.2 72,-2.4 -2,-0.3 2,-0.4 -0.978 21.6-152.7-169.8 155.2 26.7 2.9 24.4 94 116 A N E -G 164 0B 12 -2,-0.3 25,-1.9 70,-0.2 2,-0.5 -0.982 17.3-167.0-136.9 122.0 28.0 1.1 21.3 95 117 A G E -Gh 163 119B 0 68,-2.7 68,-2.3 -2,-0.4 2,-0.5 -0.947 7.5-160.3-119.1 130.2 31.5 -0.5 21.2 96 118 A L E -Gh 162 120B 0 23,-2.8 25,-3.2 -2,-0.5 2,-0.6 -0.922 7.8-166.1-105.3 123.8 33.4 -1.8 18.2 97 119 A F E -Gh 161 121B 5 64,-3.1 64,-2.6 -2,-0.5 2,-0.4 -0.940 10.3-178.2-117.2 110.4 36.2 -4.3 18.9 98 120 A L E -Gh 160 122B 0 23,-2.7 25,-1.8 -2,-0.6 62,-0.2 -0.894 34.0 -98.1-112.6 139.0 38.6 -5.0 16.0 99 121 A S E > - 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