==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (PROTEASE/INHIBITOR) 02-OCT-97 1AWH . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.JHOTI,A.CLEASBY,A.WONACOTT . 590 4 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26114.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 395 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 25.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 1 0.2 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 . 76 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.4 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 2 1 2 3 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 PARALLEL BRIDGES PER LADDER . 9 7 3 7 6 3 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 0 0 0 0 2 0 2 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 1HA T 0 0 65 0, 0.0 2,-0.2 0, 0.0 294,-0.1 0.000 360.0 360.0 360.0 -74.3 -24.7 9.5 95.3 2 1GA F + 0 0 109 294,-0.5 294,-0.2 290,-0.1 3,-0.1 -0.258 360.0 119.3 -86.0-155.0 -22.5 9.8 98.3 3 1FA G + 0 0 17 -2,-0.2 70,-0.4 292,-0.1 2,-0.1 0.711 60.4 133.9 48.9 78.1 -19.7 7.8 98.5 4 1EA S - 0 0 24 67,-0.1 67,-0.2 68,-0.1 -1,-0.1 -0.576 63.3-139.2-158.7 103.4 -18.2 11.3 98.5 5 1DA G + 0 0 12 -2,-0.1 2,-1.4 2,-0.1 66,-0.1 0.475 64.8 128.1 -41.8 1.1 -15.4 12.6 100.9 6 1CA E + 0 0 91 64,-0.2 2,-0.1 1,-0.1 -2,-0.1 -0.546 66.4 60.4 -51.5 93.8 -17.4 15.7 101.0 7 1BA A S S+ 0 0 66 -2,-1.4 2,-0.9 0, 0.0 -1,-0.1 -0.466 116.7 15.2 167.9-106.5 -17.1 15.2 104.6 8 1AA D S S+ 0 0 67 -2,-0.1 3,-0.2 3,-0.0 2,-0.2 -0.675 96.5 147.6 -95.7 67.2 -13.5 15.2 105.8 9 1 A a + 0 0 0 -2,-0.9 146,-0.2 1,-0.2 147,-0.1 -0.611 51.7 24.9 -97.8 165.0 -12.3 16.7 102.5 10 2 A G S S+ 0 0 0 144,-1.9 246,-1.5 -2,-0.2 2,-0.8 0.543 89.6 122.2 63.3 4.2 -9.5 19.0 101.9 11 3 A L - 0 0 21 -3,-0.2 -1,-0.2 143,-0.2 244,-0.1 -0.817 57.0-143.4-102.8 104.8 -7.8 17.7 105.1 12 4 A R > - 0 0 0 -2,-0.8 3,-2.7 1,-0.2 6,-0.6 -0.545 3.9-145.8 -79.0 117.2 -4.4 16.4 104.5 13 5 A P T 3 S+ 0 0 25 0, 0.0 5,-0.2 0, 0.0 -1,-0.2 0.686 100.2 45.1 -35.7 -34.7 -3.7 13.3 106.7 14 6 A L T 3 S+ 0 0 32 136,-0.3 34,-0.1 33,-0.3 -2,-0.1 0.402 125.5 18.3-100.1 -7.2 -0.1 14.4 106.8 15 7 A F S < >S+ 0 0 13 -3,-2.7 5,-3.2 32,-0.1 4,-0.2 0.367 125.6 29.7-130.5 -90.6 -0.3 18.2 107.5 16 8 A E T > 5S+ 0 0 25 3,-0.3 3,-2.8 2,-0.2 -5,-0.1 0.931 128.7 41.6 -40.5 -73.5 -3.5 19.7 108.9 17 9 A K T 3 5S+ 0 0 107 -5,-0.4 -1,-0.2 1,-0.3 -3,-0.1 0.933 119.2 44.5 -34.3 -58.3 -4.5 16.5 110.8 18 10 A K T 3 5S- 0 0 136 -6,-0.6 -1,-0.3 -5,-0.2 -2,-0.2 0.347 122.7-114.3 -73.6 13.6 -0.9 16.0 111.9 19 11 A S T < 5 + 0 0 103 -3,-2.8 2,-0.3 -4,-0.2 -3,-0.3 0.796 68.3 136.8 45.2 49.6 -1.0 19.7 112.7 20 12 A L < - 0 0 100 -5,-3.2 2,-0.6 0, 0.0 -1,-0.2 -0.807 47.4-144.2-130.6 157.8 1.5 20.8 110.2 21 13 A E - 0 0 95 -2,-0.3 5,-0.0 -6,-0.1 -6,-0.0 -0.913 24.0-128.0-122.9 113.1 2.2 23.4 107.7 22 14 A D > - 0 0 0 -2,-0.6 4,-0.6 1,-0.1 3,-0.3 -0.196 36.8 -92.0 -61.8 161.4 3.9 22.8 104.4 23 14AA K T 4 S+ 0 0 144 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.563 118.1 18.3 -45.1 -19.8 6.9 24.8 103.2 24 14BA T T >> S+ 0 0 20 2,-0.1 3,-1.8 3,-0.0 4,-1.1 0.562 86.9 103.2-142.0 -17.8 4.9 27.4 101.2 25 14CA E H 3> S+ 0 0 6 -3,-0.3 4,-1.8 1,-0.2 5,-0.3 0.831 76.3 70.1 -22.7 -46.8 1.4 27.3 102.4 26 14DA R H 3X S+ 0 0 172 -4,-0.6 4,-3.3 1,-0.2 -1,-0.2 0.915 95.0 52.8 -52.9 -43.2 2.3 30.5 104.4 27 14EA E H <> S+ 0 0 69 -3,-1.8 4,-0.8 1,-0.2 145,-0.2 0.897 104.2 56.4 -57.4 -44.1 2.5 32.5 101.1 28 14FA L H >< S+ 0 0 0 -4,-1.1 3,-0.9 -3,-0.2 144,-0.4 0.981 115.0 36.2 -51.2 -51.4 -0.8 31.4 100.0 29 14GA L H >< S+ 0 0 13 -4,-1.8 3,-2.7 1,-0.3 6,-0.3 0.942 107.5 65.6 -78.1 -42.0 -2.4 32.7 103.0 30 14HA E H 3< S+ 0 0 96 -4,-3.3 -1,-0.3 1,-0.3 -2,-0.2 0.665 98.7 57.3 -46.8 -19.0 -0.2 35.7 103.4 31 14IA S T X< S+ 0 0 13 -3,-0.9 3,-1.3 -4,-0.8 2,-0.3 0.634 74.4 109.2 -94.8 -10.1 -1.7 37.0 100.2 32 14JA Y G X S- 0 0 8 -3,-2.7 3,-2.9 1,-0.3 134,-0.1 -0.491 115.4 -23.2 -71.8 121.3 -5.2 36.9 101.6 33 14KA I G 3 S- 0 0 130 -2,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.879 109.4 -77.8 11.3 76.2 -5.7 40.5 101.8 34 14LA D G < S+ 0 0 139 -3,-1.3 2,-0.4 1,-0.1 -1,-0.3 0.530 110.1 118.3 31.6 18.9 -1.9 41.0 102.0 35 14MA G < 0 0 36 -3,-2.9 -1,-0.1 -6,-0.3 -4,-0.1 -0.960 360.0 360.0-148.7 103.9 -2.5 39.9 105.4 36 15 A R 0 0 158 -2,-0.4 -6,-0.0 -6,-0.2 -10,-0.0 -0.655 360.0 360.0-152.8 360.0 -1.5 37.1 107.7 37 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 38 16 B I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 143.2 5.3 22.9 85.8 39 17 B V B -A 236 0A 10 197,-3.4 197,-1.6 1,-0.2 143,-0.1 -0.743 360.0 -5.4 -87.2 137.0 7.6 25.8 84.9 40 18 B E S S+ 0 0 121 141,-0.5 -1,-0.2 -2,-0.4 2,-0.2 0.935 100.0 116.9 63.2 54.9 9.7 27.3 87.7 41 19 B G - 0 0 33 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.658 53.8-102.4-140.2-168.0 8.4 25.5 90.8 42 20 B S E -B 199 0B 40 157,-3.0 157,-2.9 -2,-0.2 0, 0.0 -0.799 37.4 -79.7-124.7 169.3 9.5 23.1 93.5 43 21 B D E -B 198 0B 92 -2,-0.3 155,-0.2 155,-0.2 2,-0.2 -0.236 49.8-121.5 -56.2 143.3 9.5 19.6 94.5 44 22 B A - 0 0 5 153,-2.4 2,-0.2 59,-0.1 -1,-0.1 -0.575 25.3-115.6 -83.0 157.2 6.3 18.6 96.2 45 23 B E > - 0 0 61 -2,-0.2 3,-2.4 1,-0.1 4,-0.5 -0.609 34.9 -93.0 -90.1 156.0 6.3 17.3 99.7 46 24 B I T 3 S+ 0 0 102 1,-0.3 -1,-0.1 -2,-0.2 56,-0.0 -0.404 116.7 10.5 -60.3 130.7 5.3 13.8 100.6 47 25 B G T 3 S+ 0 0 9 2,-0.1 -1,-0.3 -2,-0.1 -33,-0.3 0.329 96.7 118.1 77.3 -10.1 1.6 14.0 101.5 48 26 B M S < S+ 0 0 3 -3,-2.4 -2,-0.1 1,-0.2 -1,-0.1 0.834 81.0 27.4 -63.2 -30.3 1.4 17.5 100.2 49 27 B S > + 0 0 16 -4,-0.5 3,-2.1 1,-0.1 -1,-0.2 -0.332 64.9 162.3-131.2 62.0 -1.1 16.8 97.5 50 28 B P T 3 S+ 0 0 4 0, 0.0 103,-1.9 0, 0.0 -1,-0.1 0.653 74.3 59.7 -57.4 -18.6 -3.3 13.9 98.4 51 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.9 103,-0.1 2,-0.8 0.622 77.8 120.9 -85.0 -6.1 -6.1 14.6 95.9 52 30 B Q E < -J 68 0C 4 -3,-2.1 49,-1.2 16,-0.2 50,-0.6 -0.407 38.4-178.5 -67.6 102.8 -3.7 14.4 93.0 53 31 B V E -J 67 0C 0 14,-1.7 14,-2.5 -2,-0.8 2,-0.4 -0.581 16.9-143.7 -86.2 155.6 -4.6 11.7 90.3 54 32 B M E -J 66 0C 1 12,-0.3 45,-3.0 45,-0.3 2,-0.8 -0.997 9.7-140.7-125.0 119.1 -2.5 11.0 87.2 55 33 B L E -JK 65 98C 0 10,-2.2 9,-2.4 -2,-0.4 10,-1.3 -0.732 30.1-174.1 -85.5 110.0 -4.2 10.1 84.1 56 34 B F E -JK 63 97C 21 41,-2.4 41,-2.7 -2,-0.8 2,-0.5 -0.818 21.7-126.2-113.7 148.0 -2.1 7.4 82.5 57 35 B R E > -JK 62 96C 28 5,-2.9 5,-0.7 -2,-0.3 39,-0.2 -0.778 11.2-148.8-100.6 136.9 -2.5 5.7 79.3 58 36 B K T 5S+ 0 0 76 37,-2.5 -1,-0.2 -2,-0.5 3,-0.1 0.999 75.6 43.2 -69.6 -65.2 -2.7 2.0 79.1 59 37 B S T 5S+ 0 0 88 1,-0.3 -1,-0.3 36,-0.2 2,-0.1 -0.962 123.1 21.2-129.4 125.8 -1.1 1.1 75.9 60 37AB P T 5S- 0 0 48 0, 0.0 2,-0.5 0, 0.0 -1,-0.3 0.575 98.9-121.4 -77.0 161.3 1.2 2.4 75.3 61 38 B Q T 5 + 0 0 132 -2,-0.1 2,-0.3 -3,-0.1 443,-0.3 -0.469 57.5 131.5 -63.2 116.0 2.3 3.6 78.6 62 39 B E E < -J 57 0C 23 -5,-0.7 -5,-2.9 -2,-0.5 2,-0.5 -0.951 57.4-105.5-159.6 155.1 2.5 7.3 78.5 63 40 B L E +J 56 0C 47 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.817 31.2 178.2 -98.4 124.2 1.3 10.1 80.8 64 41 B L E - 0 0 19 -9,-2.4 2,-0.3 -2,-0.5 -8,-0.2 0.940 52.7 -49.2 -91.4 -51.9 -1.7 12.0 79.5 65 42 B b E -J 55 0C 0 -10,-1.3 -10,-2.2 176,-0.1 -1,-0.3 -0.947 53.3 -90.5-156.2-170.8 -2.6 14.6 82.1 66 43 B G E +J 54 0C 4 176,-1.9 12,-0.4 -2,-0.3 2,-0.3 -0.645 36.8 176.2-103.5 167.3 -3.3 15.2 85.7 67 44 B A E -J 53 0C 0 -14,-2.5 -14,-1.7 -2,-0.2 2,-0.4 -0.923 20.1-110.5-157.1-173.8 -6.5 15.0 87.5 68 45 B S E -JL 52 76C 0 8,-2.2 8,-2.4 -2,-0.3 2,-0.7 -0.975 12.5-127.3-139.6 147.4 -8.0 15.3 90.9 69 46 B L E + L 0 75C 0 -18,-2.9 86,-1.8 -2,-0.4 6,-0.2 -0.752 31.3 161.3 -90.0 110.9 -9.7 13.2 93.5 70 47 B I - 0 0 10 4,-2.5 2,-0.2 -2,-0.7 87,-0.2 0.608 66.0 -7.4-105.6 -6.9 -13.0 14.6 94.7 71 48 B S S S- 0 0 1 3,-1.0 -67,-0.1 -67,-0.2 75,-0.1 -0.891 86.1 -77.8-160.6 178.1 -14.7 11.5 96.4 72 49 B D S S+ 0 0 31 -2,-0.2 74,-2.9 1,-0.2 -68,-0.1 0.768 131.4 21.8 -58.8 -28.7 -14.1 7.7 96.9 73 50 B R S S+ 0 0 43 -70,-0.4 69,-3.2 72,-0.2 2,-0.5 0.605 109.2 85.1-114.8 -4.8 -15.3 7.1 93.4 74 51 B W E + M 0 141C 2 67,-0.2 -4,-2.5 -71,-0.1 -3,-1.0 -0.860 39.9 177.9-119.2 134.5 -14.9 10.4 91.5 75 52 B V E -LM 69 140C 0 65,-2.2 65,-3.6 -2,-0.5 2,-0.4 -0.917 14.4-153.4-127.5 139.6 -12.1 12.0 89.6 76 53 B L E +LM 68 139C 0 -8,-2.4 -8,-2.2 -2,-0.3 2,-0.3 -0.938 22.4 158.0-121.5 133.2 -12.3 15.3 87.8 77 54 B T E - 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