==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 21-JAN-97 1TFX . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR M.T.STUBBS,R.HUBER . 562 4 15 15 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24393.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 347 61.7 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 . 167 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 46 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 0 3 2 0 1 0 0 0 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 . 11 3 3 12 4 2 2 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 . 0 2 0 0 0 2 0 0 2 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 16 A I > 0 0 1 0, 0.0 3,-0.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 124.2 10.0 4.6 49.9 2 17 A V B 3 +A 171 0A 5 169,-2.8 169,-1.7 1,-0.2 123,-0.1 -0.680 360.0 5.5 -92.1 140.5 8.5 1.1 50.3 3 18 A G T 3 S+ 0 0 46 121,-0.7 -1,-0.2 -2,-0.3 2,-0.1 0.783 104.8 113.2 61.2 33.8 4.7 0.5 49.9 4 19 A G < - 0 0 32 -3,-0.5 2,-0.3 120,-0.1 134,-0.2 -0.217 59.7-111.0-114.5-155.1 4.0 4.1 48.9 5 20 A Y E -B 137 0B 106 132,-2.2 132,-2.9 -2,-0.1 2,-0.3 -0.972 33.0 -92.2-143.9 156.3 2.8 6.0 45.8 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 2,-0.1 -0.534 44.0-130.0 -71.5 125.2 4.2 8.4 43.3 7 22 A a - 0 0 3 128,-2.1 128,-0.1 -2,-0.3 3,-0.1 -0.454 29.4 -95.6 -75.9 149.0 3.6 12.0 44.3 8 23 A A > - 0 0 68 1,-0.1 3,-1.6 -2,-0.1 4,-0.2 -0.343 62.4 -80.7 -58.8 140.0 2.1 14.5 41.9 9 24 A A T 3 S+ 0 0 57 1,-0.3 -1,-0.1 2,-0.1 44,-0.1 -0.201 113.3 0.4 -50.5 132.9 4.9 16.4 40.2 10 25 A N T 3 S+ 0 0 32 42,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.781 88.4 132.1 54.0 39.1 6.2 19.2 42.5 11 26 A S < + 0 0 68 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.497 69.9 50.8 -91.0 -11.6 3.7 18.4 45.2 12 27 A I > + 0 0 11 -4,-0.2 3,-1.8 87,-0.1 -1,-0.2 -0.672 66.9 175.6-127.6 74.6 6.5 18.5 47.9 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.1 0, 0.0 38,-0.3 0.674 77.6 56.1 -54.4 -23.8 8.2 21.9 47.2 14 29 A Y T 3 S+ 0 0 29 86,-0.2 15,-2.1 88,-0.1 2,-0.2 0.614 80.7 105.5 -87.7 -13.8 10.4 21.5 50.2 15 30 A Q E < -K 28 0C 8 -3,-1.8 36,-0.5 13,-0.2 37,-0.3 -0.488 49.7-175.6 -72.0 129.6 11.9 18.1 49.1 16 31 A V E -KL 27 50C 1 11,-2.4 11,-1.2 -2,-0.2 2,-0.4 -0.913 19.8-133.8-127.2 153.7 15.5 18.4 47.9 17 32 A S E -KL 26 49C 1 32,-2.0 32,-3.2 -2,-0.3 2,-0.5 -0.871 15.5-139.2-106.2 138.3 18.0 15.9 46.4 18 33 A L E -KL 25 48C 0 7,-2.7 6,-1.8 -2,-0.4 7,-0.8 -0.898 25.1-171.4 -99.0 127.8 21.6 15.7 47.5 19 34 A N E +KL 23 47C 14 28,-3.2 28,-3.0 -2,-0.5 4,-0.2 -0.967 34.2 158.1-129.2 131.8 24.1 15.2 44.7 20 37 A S S S- 0 0 61 2,-1.5 3,-0.1 -2,-0.4 -1,-0.1 0.070 101.1 -45.4-128.5 19.1 27.8 14.4 44.6 21 38 A G S S+ 0 0 67 1,-0.3 2,-0.3 26,-0.1 -2,-0.1 -0.168 135.7 21.7 140.7 -34.2 27.6 13.0 41.1 22 39 A S S S- 0 0 49 -4,-0.1 -2,-1.5 445,-0.0 2,-0.6 -0.887 102.1 -73.6-147.5 170.4 24.5 10.9 41.7 23 40 A H E +K 19 0C 16 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.632 55.5 152.1 -76.8 117.9 21.6 10.9 44.2 24 41 A F E + 0 0 2 -6,-1.8 441,-3.1 -2,-0.6 2,-0.3 0.694 62.3 5.1-116.2 -26.4 22.8 9.7 47.6 25 42 A b E -K 18 0C 0 -7,-0.8 -7,-2.7 439,-0.2 -1,-0.3 -0.917 61.1-129.9-150.7 172.1 20.5 11.4 50.2 26 43 A G E +K 17 0C 2 151,-3.5 12,-0.3 -2,-0.3 2,-0.3 -0.534 23.5 172.7-116.7-175.4 17.5 13.6 50.5 27 44 A G E -K 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.980 25.2-113.8-176.5 179.0 16.7 16.8 52.4 28 45 A S E -KM 15 36C 2 8,-2.1 8,-2.9 -2,-0.3 2,-0.7 -0.998 22.2-127.5-137.4 135.7 14.2 19.6 53.2 29 46 A L E + M 0 35C 1 -15,-2.1 74,-2.3 -2,-0.4 6,-0.2 -0.721 26.7 175.3 -83.1 113.4 14.5 23.4 52.5 30 47 A I E S+ 0 0 16 4,-1.5 2,-0.3 -2,-0.7 -1,-0.2 0.758 71.4 0.0 -89.8 -26.7 13.8 25.1 55.8 31 48 A N E > S- M 0 34C 55 3,-1.5 3,-2.1 71,-0.1 -1,-0.3 -0.968 90.7 -86.7-155.5 157.5 14.6 28.6 54.5 32 49 A S T 3 S+ 0 0 40 -2,-0.3 62,-3.3 1,-0.3 60,-0.1 0.572 125.8 29.0 -46.2 -12.5 15.7 30.1 51.1 33 50 A Q T 3 S+ 0 0 36 60,-0.2 57,-2.2 1,-0.1 2,-0.4 0.337 111.1 65.2-134.9 12.4 19.3 29.5 52.0 34 51 A W E < -MN 31 89C 7 -3,-2.1 -4,-1.5 55,-0.2 -3,-1.5 -0.998 53.6-164.2-140.2 140.3 19.5 26.5 54.3 35 52 A V E -MN 29 88C 0 53,-2.9 53,-2.8 -2,-0.4 2,-0.4 -0.960 12.9-142.3-124.7 136.6 18.7 22.9 53.9 36 53 A V E +MN 28 87C 0 -8,-2.9 -8,-2.1 -2,-0.4 2,-0.2 -0.803 35.1 143.9 -98.6 140.7 18.2 20.3 56.7 37 54 A S E - N 0 86C 0 49,-2.6 49,-2.3 -2,-0.4 2,-0.3 -0.818 48.5 -67.2-154.3-168.9 19.5 16.8 56.3 38 55 A A > - 0 0 0 -12,-0.3 3,-1.3 47,-0.3 47,-0.3 -0.742 31.5-132.4 -96.4 145.9 21.1 13.8 58.3 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.4 1,-0.3 -1,-0.1 0.826 105.4 60.1 -65.6 -35.2 24.6 13.9 59.7 40 57 A H G 3 S+ 0 0 13 1,-0.3 -1,-0.3 41,-0.1 424,-0.1 0.518 93.2 68.3 -72.9 -2.4 25.5 10.5 58.3 41 58 A b G < S+ 0 0 0 -3,-1.3 -1,-0.3 2,-0.0 -2,-0.2 0.159 76.5 140.5 -96.0 13.9 24.9 11.9 54.8 42 59 A Y < + 0 0 121 -3,-1.4 2,-0.3 443,-0.1 -3,-0.1 -0.364 18.9 159.3 -63.5 140.7 27.9 14.1 55.3 43 60 A K - 0 0 43 -2,-0.1 3,-0.1 1,-0.1 -2,-0.0 -0.966 45.5-122.2-155.2 151.5 30.3 14.8 52.3 44 61 A S S S+ 0 0 85 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.817 101.4 33.7 -69.4 -32.6 32.8 17.5 51.6 45 62 A R S S+ 0 0 207 2,-0.0 2,-0.4 -3,-0.0 -1,-0.2 -0.995 73.2 165.4-127.7 124.8 31.2 18.6 48.3 46 63 A I - 0 0 9 -2,-0.4 21,-2.0 21,-0.2 2,-0.5 -0.993 21.9-156.2-143.8 136.3 27.4 18.5 47.8 47 64 A Q E -LO 19 66C 51 -28,-3.0 -28,-3.2 -2,-0.4 2,-0.5 -0.938 16.5-141.6-112.5 132.8 25.0 20.0 45.3 48 65 A V E -LO 18 65C 0 17,-3.0 17,-2.2 -2,-0.5 2,-0.7 -0.823 7.9-154.0 -95.3 126.2 21.4 20.5 46.3 49 66 A R E -LO 17 64C 50 -32,-3.2 -32,-2.0 -2,-0.5 3,-0.4 -0.888 16.9-172.4-104.5 108.0 18.8 19.8 43.6 50 67 A L E +LO 16 63C 1 13,-2.7 13,-2.1 -2,-0.7 -34,-0.1 -0.704 63.2 23.5 -98.9 153.0 15.6 21.8 44.2 51 69 A G S S+ 0 0 4 -36,-0.5 -1,-0.2 -38,-0.3 10,-0.2 0.661 87.5 154.3 70.0 17.0 12.3 21.5 42.3 52 70 A E + 0 0 11 -3,-0.4 -42,-0.3 -37,-0.3 -1,-0.2 -0.194 20.6 153.0 -74.7 165.6 13.2 17.9 41.2 53 71 A H S S+ 0 0 21 4,-0.2 82,-0.9 80,-0.1 2,-0.8 0.208 77.4 32.6-150.5 -63.6 10.7 15.2 40.3 54 72 A N B > -Q 134 0D 31 3,-0.3 3,-2.0 80,-0.2 80,-0.2 -0.906 69.4-163.1-106.6 97.3 12.4 12.7 38.0 55 73 A I T 3 S+ 0 0 33 78,-1.7 -1,-0.1 -2,-0.8 79,-0.1 0.510 85.1 59.1 -61.3 -3.8 16.1 12.8 39.0 56 74 A D T 3 S+ 0 0 110 77,-0.3 2,-0.4 1,-0.1 -1,-0.3 0.501 100.3 57.9-102.8 -7.7 17.0 11.2 35.7 57 75 A V S < S- 0 0 75 -3,-2.0 2,-1.1 76,-0.2 -3,-0.3 -0.987 77.0-127.6-131.2 135.7 15.7 13.8 33.4 58 76 A L + 0 0 138 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.700 36.1 171.3 -77.0 101.9 16.4 17.5 33.0 59 77 A E - 0 0 78 -2,-1.1 -1,-0.2 -5,-0.1 -7,-0.0 0.572 45.0-115.7 -92.5 -13.2 12.7 18.7 33.1 60 78 A G S S+ 0 0 63 -3,-0.1 -2,-0.1 1,-0.0 0, 0.0 0.243 96.9 82.1 100.3 -16.6 13.4 22.4 33.3 61 79 A N + 0 0 66 -10,-0.2 -9,-0.1 2,-0.0 38,-0.1 0.615 68.0 106.4 -97.1 -12.7 12.0 23.3 36.8 62 80 A E - 0 0 20 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.177 54.5-151.6 -68.7 156.5 15.0 22.3 38.8 63 81 A Q E -O 50 0C 45 -13,-2.1 -13,-2.7 2,-0.1 2,-0.7 -0.999 5.5-156.0-129.2 124.6 17.6 24.6 40.5 64 82 A F E +O 49 0C 91 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.926 23.7 167.2-106.2 108.4 21.2 23.3 41.0 65 83 A I E -O 48 0C 15 -17,-2.2 -17,-3.0 -2,-0.7 2,-0.2 -0.982 26.6-132.6-126.0 135.8 22.8 25.1 43.9 66 84 A N E -O 47 0C 82 -2,-0.4 25,-3.1 -19,-0.2 26,-0.3 -0.481 25.2-106.1 -88.4 153.1 26.0 24.2 45.6 67 85 A A E -P 90 0C 27 -21,-2.0 23,-0.3 23,-0.2 -21,-0.2 -0.633 26.5-174.6 -76.3 134.4 26.6 24.0 49.4 68 86 A A E S+ 0 0 58 21,-3.8 2,-0.3 1,-0.4 22,-0.2 0.710 75.0 12.0 -98.0 -33.8 28.7 26.9 50.8 69 87 A K E -P 89 0C 89 20,-1.2 20,-2.8 2,-0.0 2,-0.4 -0.990 63.3-160.0-144.6 144.3 28.9 25.5 54.4 70 88 A I E -P 88 0C 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.989 11.2-175.1-130.8 121.4 28.1 22.1 55.8 71 89 A I E -P 87 0C 42 16,-3.2 16,-2.7 -2,-0.4 2,-0.2 -0.926 5.4-168.6-124.4 111.0 27.5 21.7 59.5 72 90 A T E -P 86 0C 53 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.596 44.4 -85.1 -89.3 153.6 27.0 18.3 61.3 73 91 A H > - 0 0 23 12,-1.9 3,-2.2 10,-0.3 -1,-0.1 -0.397 33.6-128.9 -61.1 132.8 25.7 18.3 64.9 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.812 107.7 45.2 -49.5 -37.3 28.7 18.6 67.4 75 93 A N T 3 S+ 0 0 109 2,-0.1 2,-0.2 8,-0.1 -2,-0.1 0.117 75.9 145.2 -99.9 22.7 27.4 15.5 69.3 76 94 A F < - 0 0 60 -3,-2.2 2,-0.7 9,-0.1 7,-0.2 -0.403 37.8-150.9 -61.4 124.8 26.7 13.2 66.4 77 95 A N > - 0 0 66 5,-2.4 4,-2.1 -2,-0.2 5,-0.3 -0.884 8.7-160.5-104.4 111.9 27.5 9.7 67.5 78 96 A G T 4 S+ 0 0 36 -2,-0.7 409,-0.3 1,-0.2 -1,-0.1 0.658 90.2 42.0 -62.1 -16.6 28.6 7.5 64.6 79 97 A N T 4 S+ 0 0 123 407,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.894 124.4 28.1 -96.5 -52.7 27.8 4.4 66.6 80 98 A T T 4 S- 0 0 76 2,-0.1 -2,-0.2 76,-0.0 77,-0.2 0.650 96.4-132.7 -82.5 -16.7 24.5 5.0 68.4 81 99 A L >< + 0 0 3 -4,-2.1 3,-0.7 1,-0.2 2,-0.2 0.695 48.1 160.2 69.7 20.7 23.3 7.4 65.7 82 100 A D T 3 + 0 0 32 -5,-0.3 -5,-2.4 1,-0.2 -1,-0.2 -0.555 61.7 18.6 -74.9 138.1 22.3 9.9 68.3 83 101 A N T 3 S+ 0 0 20 -2,-0.2 2,-2.2 -7,-0.2 -10,-0.3 0.873 73.8 175.3 69.2 44.4 22.0 13.5 67.0 84 102 A D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.368 33.6 119.7 -79.5 63.4 21.7 12.5 63.3 85 103 A I + 0 0 0 -2,-2.2 -12,-1.9 -47,-0.3 2,-0.3 -0.936 35.5 179.7-130.6 149.7 21.1 16.0 62.0 86 104 A M E -NP 37 72C 0 -49,-2.3 -49,-2.6 -2,-0.3 2,-0.4 -0.979 15.3-148.1-152.0 138.1 23.0 18.3 59.6 87 105 A L E -NP 36 71C 0 -16,-2.7 -16,-3.2 -2,-0.3 2,-0.5 -0.914 10.3-165.7-111.1 131.1 22.6 21.8 58.2 88 106 A I E -NP 35 70C 0 -53,-2.8 -53,-2.9 -2,-0.4 2,-0.5 -0.968 9.1-149.9-116.9 128.5 23.7 22.8 54.7 89 107 A K E -NP 34 69C 35 -20,-2.8 -21,-3.8 -2,-0.5 -20,-1.2 -0.873 17.7-130.7 -99.8 127.4 24.0 26.4 53.7 90 108 A L E - 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