==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 06-AUG-96 1KCT . COMPND 2 MOLECULE: ALPHA1-ANTITRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.K.SONG,S.W.SUH . 375 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17028.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 42.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 44 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 9.9 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 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 8 2 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 . 2 2 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 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 20 A H 0 0 109 0, 0.0 2,-3.0 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 62.9 30.3 20.9 36.2 2 21 A P > + 0 0 75 0, 0.0 4,-0.5 0, 0.0 3,-0.2 -0.507 360.0 158.3 -69.3 75.5 33.0 18.5 35.0 3 22 A T T 4 + 0 0 8 -2,-3.0 73,-0.2 1,-0.2 4,-0.2 0.720 64.2 59.2 -69.1 -32.1 30.4 15.7 35.3 4 23 A F T >> S+ 0 0 46 -3,-0.3 4,-3.3 1,-0.2 3,-0.6 0.606 90.4 73.3 -73.1 -23.2 32.2 13.4 32.9 5 24 A N T 34 S+ 0 0 91 1,-0.2 5,-0.4 2,-0.2 -1,-0.2 0.959 90.3 54.6 -60.2 -50.9 35.2 13.4 35.2 6 25 A K T 3< S+ 0 0 65 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.650 123.8 28.3 -58.7 -17.6 33.6 11.2 37.8 7 26 A I T <4 S+ 0 0 2 -3,-0.6 -1,-0.2 -4,-0.2 -2,-0.2 0.668 102.3 77.2-116.7 -26.5 32.9 8.6 35.1 8 27 A T S < S+ 0 0 19 -4,-3.3 4,-0.4 1,-0.2 3,-0.3 0.810 108.2 29.1 -60.0 -37.3 35.6 9.1 32.5 9 28 A P S >> S+ 0 0 42 0, 0.0 2,-2.2 0, 0.0 4,-2.2 0.899 117.2 59.7 -86.3 -46.3 38.4 7.3 34.4 10 29 A N T 34 S+ 0 0 61 -5,-0.4 53,-0.4 1,-0.3 -2,-0.0 -0.536 115.3 33.9 -81.2 66.1 36.1 5.0 36.3 11 30 A L T 34 S+ 0 0 12 -2,-2.2 4,-0.5 -3,-0.3 -1,-0.3 0.011 109.2 60.8 174.5 -32.5 34.8 3.5 33.1 12 31 A A T <> S+ 0 0 10 -3,-0.8 4,-1.0 -4,-0.4 3,-0.5 0.786 105.2 52.2 -78.4 -32.8 37.8 3.6 30.8 13 32 A E T < S+ 0 0 72 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.621 104.4 58.8 -74.8 -11.7 39.4 1.3 33.4 14 33 A F T > S+ 0 0 10 -5,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.717 93.5 66.7 -85.6 -25.2 36.2 -0.7 32.8 15 34 A A H > S+ 0 0 4 -3,-0.5 4,-1.0 -4,-0.5 -2,-0.2 0.925 98.3 49.8 -59.5 -53.6 37.1 -1.0 29.1 16 35 A F H X S+ 0 0 21 -4,-1.0 4,-1.7 1,-0.2 -1,-0.2 0.756 103.8 67.0 -59.1 -25.0 40.1 -3.2 29.8 17 36 A S H 4 S+ 0 0 47 -4,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.988 109.8 28.6 -60.9 -65.2 37.8 -5.3 31.9 18 37 A L H < S+ 0 0 10 -4,-1.5 3,-0.4 1,-0.2 -1,-0.2 0.480 112.9 68.1 -79.3 -2.1 35.5 -6.6 29.2 19 38 A Y H >X S+ 0 0 4 -4,-1.0 4,-2.6 1,-0.2 3,-0.7 0.931 105.4 40.1 -78.0 -51.3 38.3 -6.5 26.6 20 39 A R T 3< S+ 0 0 93 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.054 103.4 70.8 -83.9 23.3 40.3 -9.3 28.3 21 40 A Q T 34 S+ 0 0 36 -3,-0.4 -1,-0.2 3,-0.1 -2,-0.1 -0.091 113.0 29.7-122.5 22.1 37.0 -11.2 29.1 22 41 A L T <> S+ 0 0 13 -3,-0.7 4,-1.7 4,-0.1 2,-0.8 0.227 118.1 54.0-140.5 -53.9 36.8 -12.0 25.4 23 42 A A T < S+ 0 0 29 -4,-2.6 -3,-0.1 1,-0.3 -4,-0.1 -0.017 115.4 48.1 -75.9 32.5 40.6 -11.9 24.9 24 43 A H T 4 S+ 0 0 137 -2,-0.8 -1,-0.3 -5,-0.1 -3,-0.1 0.371 115.0 38.2-138.4 -42.3 40.2 -14.4 27.7 25 44 A Q T 4 S+ 0 0 106 -3,-0.4 2,-0.2 4,-0.0 -2,-0.2 0.385 120.9 45.2 -98.4 3.4 37.5 -16.7 26.3 26 45 A S < + 0 0 37 -4,-1.7 -4,-0.1 2,-0.1 4,-0.0 -0.747 24.4 168.1-139.0-177.0 38.9 -16.4 22.8 27 46 A N S S+ 0 0 155 -2,-0.2 3,-0.1 -4,-0.0 -4,-0.1 -0.144 100.1 52.2 173.0 29.7 41.7 -16.5 20.1 28 47 A S S S+ 0 0 88 1,-0.2 2,-0.4 0, 0.0 -2,-0.1 0.483 83.8 83.4-147.9 -42.4 39.0 -16.7 17.5 29 48 A T S S- 0 0 63 -7,-0.2 2,-0.2 341,-0.1 -1,-0.2 -0.676 71.7-126.8 -88.8 129.0 36.3 -13.9 17.9 30 49 A N - 0 0 8 -2,-0.4 2,-0.6 341,-0.1 339,-0.1 -0.489 26.8-127.0 -69.5 130.5 36.9 -10.4 16.4 31 50 A I E +A 368 0A 1 337,-0.9 337,-1.1 -2,-0.2 2,-0.1 -0.757 48.9 140.8 -92.6 113.2 36.5 -7.6 19.0 32 51 A F E +A 367 0A 0 -2,-0.6 2,-0.3 335,-0.2 285,-0.2 -0.658 25.7 148.7-145.4 79.1 34.2 -4.7 18.3 33 52 A F E -A 366 0A 3 333,-1.2 333,-1.6 -2,-0.1 283,-0.1 -0.882 43.3-127.7-112.9 148.5 32.5 -3.9 21.6 34 53 A S >> - 0 0 3 -2,-0.3 2,-3.4 281,-0.2 4,-0.9 -0.870 2.2-152.1-101.8 108.6 31.3 -0.5 22.8 35 54 A P T 34 S+ 0 0 1 0, 0.0 -20,-0.1 0, 0.0 330,-0.1 -0.288 97.8 56.7 -72.6 55.2 32.6 0.5 26.3 36 55 A V T 3> S+ 0 0 28 -2,-3.4 4,-1.0 328,-0.1 5,-0.5 0.368 93.9 53.4-149.3 -50.4 29.4 2.5 26.2 37 56 A S T <4 S+ 0 0 3 -3,-0.5 4,-0.2 3,-0.2 129,-0.1 0.632 122.2 37.9 -70.5 -17.4 26.4 0.1 25.5 38 57 A I T X S+ 0 0 5 -4,-0.9 4,-1.1 2,-0.1 -1,-0.1 0.861 116.4 43.5 -95.3 -65.6 27.7 -1.8 28.4 39 58 A A T 4 S+ 0 0 0 -5,-0.2 -2,-0.2 1,-0.2 22,-0.0 0.542 123.7 41.9 -60.8 -7.2 29.0 0.6 31.0 40 59 A A T >X S+ 0 0 16 -4,-1.0 4,-2.9 3,-0.1 3,-2.3 0.856 109.3 45.9-104.1 -68.9 25.8 2.7 30.4 41 60 A A T 34 S+ 0 0 3 -5,-0.5 -2,-0.1 1,-0.3 -3,-0.1 0.569 116.7 53.6 -55.3 -10.5 22.7 0.6 30.1 42 61 A F T 3< S+ 0 0 1 -4,-1.1 -1,-0.3 2,-0.1 19,-0.3 -0.071 118.4 31.2-115.3 31.8 24.0 -1.1 33.1 43 62 A A T <4 S+ 0 0 2 -3,-2.3 3,-0.4 15,-0.1 -2,-0.2 0.198 104.6 71.3-154.8 -22.6 24.4 2.0 35.2 44 63 A M S < S+ 0 0 5 -4,-2.9 4,-0.4 1,-0.3 3,-0.2 0.449 89.6 71.2 -77.9 -3.5 21.5 3.9 33.6 45 64 A L + 0 0 3 -5,-0.4 -1,-0.3 1,-0.2 13,-0.2 -0.457 60.7 101.3-108.9 48.8 19.8 1.3 35.7 46 65 A S S S+ 0 0 4 -3,-0.4 -1,-0.2 -2,-0.1 -2,-0.1 -0.079 92.0 42.3-111.0 13.5 20.8 3.1 38.9 47 66 A L S S+ 0 0 20 -3,-0.2 2,-1.2 3,-0.1 -2,-0.2 0.572 107.1 52.6-122.6 -64.3 17.1 4.2 38.6 48 67 A G S S+ 0 0 0 -4,-0.4 253,-0.2 63,-0.1 2,-0.2 -0.156 118.0 33.0 -77.8 42.9 15.0 1.3 37.5 49 68 A A S S- 0 0 0 -2,-1.2 2,-0.3 252,-0.2 5,-0.2 -0.530 75.7-170.0 167.4 121.4 16.3 -1.0 40.4 50 69 A K + 0 0 121 248,-0.5 2,-0.6 -2,-0.2 5,-0.1 -0.891 42.2 20.2-130.4 160.5 17.3 0.1 43.8 51 70 A G S S+ 0 0 37 -2,-0.3 -2,-0.0 1,-0.2 250,-0.0 -0.844 126.1 1.5 98.7-118.9 19.0 -1.1 47.0 52 71 A D S S+ 0 0 147 -2,-0.6 3,-0.4 1,-0.1 -1,-0.2 0.290 125.4 76.6 -85.0 3.4 21.3 -4.1 46.8 53 72 A T S > S+ 0 0 11 1,-0.2 2,-3.4 245,-0.1 4,-0.8 0.961 93.2 38.8 -76.4 -79.0 20.4 -4.1 43.2 54 73 A H T 4 S+ 0 0 8 1,-0.3 -1,-0.2 -5,-0.2 4,-0.1 -0.083 96.0 86.3 -69.9 41.1 22.5 -1.2 41.8 55 74 A D T 4 S+ 0 0 64 -2,-3.4 -1,-0.3 -3,-0.4 -9,-0.0 -0.506 103.4 29.9-132.7 46.1 25.1 -2.5 44.1 56 75 A E T 4 S+ 0 0 23 233,-0.1 -2,-0.2 234,-0.1 4,-0.2 -0.042 121.8 54.2-172.6 -39.1 25.9 -4.8 41.2 57 76 A I S X S+ 0 0 0 -4,-0.8 4,-1.5 3,-0.2 3,-0.2 0.986 131.6 7.6 -72.9 -77.6 24.8 -2.4 38.4 58 77 A L T 4 S+ 0 0 0 2,-0.2 7,-0.2 1,-0.2 -1,-0.1 0.176 128.2 65.2 -92.1 12.1 26.8 0.8 39.1 59 78 A E T 4 S+ 0 0 91 -6,-0.2 3,-0.2 5,-0.1 -1,-0.2 0.612 109.6 37.3 -96.0 -34.5 28.8 -1.1 41.8 60 79 A G T 4 S+ 0 0 36 -4,-0.2 2,-2.6 -18,-0.2 -2,-0.2 0.815 98.7 81.0 -83.6 -34.1 30.1 -3.2 39.0 61 80 A L S < S- 0 0 3 -4,-1.5 2,-2.3 -19,-0.3 -1,-0.2 -0.040 113.4-104.1 -70.4 42.9 30.4 -0.3 36.6 62 81 A N S S+ 0 0 54 -2,-2.6 -1,-0.2 -3,-0.2 -51,-0.1 -0.386 87.2 118.3 71.5 -58.7 33.7 0.7 38.2 63 82 A F - 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