==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 02-MAR-00 1EJA . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR U.RESTER,M.MOSER,R.HUBER,W.BODE . 276 2 11 11 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 60.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 30.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 28 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 5.1 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+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 1 0 1 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 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 . 5 2 5 5 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 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 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 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 113.0 4.5 19.7 29.2 2 17 A V B +A 171 0A 8 169,-3.4 169,-2.1 1,-0.2 123,-0.1 -0.859 360.0 9.3-102.6 132.3 1.4 19.1 31.4 3 18 A G S S+ 0 0 48 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.708 101.3 123.2 76.3 19.9 -2.0 19.7 30.0 4 19 A G - 0 0 29 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.303 56.6-115.2-102.6-170.9 -0.7 20.2 26.5 5 20 A Y E -B 137 0B 103 132,-2.4 132,-4.3 -2,-0.1 2,-0.2 -0.861 36.3 -89.2-123.9 160.3 -1.4 18.6 23.1 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 2,-0.2 -0.503 43.4-125.3 -70.7 130.4 0.7 16.6 20.7 7 22 A a - 0 0 3 128,-2.5 3,-0.1 -2,-0.2 -1,-0.1 -0.554 29.7-107.4 -74.8 140.6 2.6 18.8 18.3 8 23 A A > - 0 0 68 -2,-0.2 3,-1.9 1,-0.2 4,-0.3 -0.285 56.2 -71.2 -63.7 154.0 2.0 17.9 14.6 9 24 A A T 3 S- 0 0 66 1,-0.3 -1,-0.2 2,-0.1 44,-0.1 -0.181 115.9 -4.9 -51.7 135.0 5.0 16.3 12.9 10 25 A N T 3 S+ 0 0 36 42,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.736 93.6 132.1 49.7 28.9 7.9 18.6 12.3 11 26 A S S < S+ 0 0 64 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.721 70.4 44.8 -78.1 -27.2 5.7 21.4 13.5 12 27 A I > + 0 0 13 -4,-0.3 3,-2.1 1,-0.1 -1,-0.3 -0.617 68.6 169.2-118.9 68.3 8.5 22.8 15.8 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-2.6 0, 0.0 38,-0.2 0.569 75.7 54.3 -57.3 -11.8 11.5 22.7 13.4 14 29 A Y T 3 S+ 0 0 25 86,-0.2 15,-2.0 88,-0.1 2,-0.3 0.444 83.2 105.8-102.9 -2.5 13.7 24.7 15.9 15 30 A Q E < +K 28 0C 6 -3,-2.1 36,-0.5 13,-0.2 37,-0.4 -0.615 48.7 179.2 -79.2 134.7 13.1 22.4 18.8 16 31 A V E -K 27 0C 1 11,-2.4 11,-1.2 -2,-0.3 2,-0.4 -0.891 22.5-131.1-133.0 165.6 16.1 20.2 19.7 17 32 A S E -KL 26 49C 1 32,-1.8 32,-2.5 -2,-0.3 2,-0.6 -0.953 12.1-141.1-119.6 135.2 17.0 17.6 22.3 18 33 A L E -KL 25 48C 0 7,-3.4 6,-2.1 -2,-0.4 7,-1.0 -0.864 29.0-170.5 -95.9 125.2 20.1 17.5 24.4 19 34 A N E +KL 23 47C 14 28,-3.1 28,-3.2 -2,-0.6 4,-0.2 -0.929 31.7 160.1-124.4 143.3 21.3 14.0 24.7 20 37 A S S S- 0 0 43 2,-1.7 3,-0.0 -2,-0.4 26,-0.0 -0.483 99.9 -33.5-153.3 66.8 24.0 12.3 26.9 21 38 A G S S+ 0 0 76 26,-0.0 2,-0.3 0, 0.0 -2,-0.1 -0.141 139.8 0.9 102.8 -34.6 22.9 8.6 26.8 22 39 A S S S- 0 0 55 -4,-0.0 -2,-1.7 0, 0.0 2,-0.3 -0.964 99.7 -57.3-167.4 176.4 19.4 9.9 26.7 23 40 A H E +K 19 0C 14 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.520 52.6 150.4 -69.6 123.0 17.2 13.0 26.6 24 41 A F E + 0 0 8 -6,-2.1 230,-1.6 1,-0.4 2,-0.3 0.515 64.2 9.0-128.7 -13.7 17.8 15.4 29.6 25 42 A b E -K 18 0C 0 -7,-1.0 -7,-3.4 228,-0.2 -1,-0.4 -0.985 61.7-128.0-161.9 160.5 16.9 18.8 28.2 26 43 A G E +K 17 0C 2 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.381 26.5 179.1-101.6-176.4 15.5 20.7 25.3 27 44 A G E -K 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.1 2,-0.4 -0.970 23.3-113.3-175.6 168.4 16.9 23.6 23.3 28 45 A S E -KM 15 36C 1 8,-2.7 8,-2.9 -2,-0.3 2,-0.9 -0.948 17.2-135.0-123.1 137.9 16.4 26.0 20.4 29 46 A L E + M 0 35C 0 -15,-2.0 74,-2.1 -2,-0.4 6,-0.2 -0.783 26.6 171.7 -91.0 105.1 18.3 26.3 17.1 30 47 A I E S- 0 0 18 4,-1.3 2,-0.3 -2,-0.9 -1,-0.2 0.624 70.6 -2.9 -89.4 -14.3 19.0 30.0 16.6 31 48 A N E > S- M 0 34C 46 3,-1.3 3,-2.8 70,-0.1 -1,-0.3 -0.910 89.1 -85.4-170.6 150.3 21.3 29.5 13.6 32 49 A S T 3 S+ 0 0 45 1,-0.3 62,-2.7 -2,-0.3 60,-0.1 0.636 126.8 29.7 -32.5 -30.0 22.7 26.5 11.7 33 50 A Q T 3 S+ 0 0 57 60,-0.2 57,-2.5 1,-0.1 2,-0.4 0.404 111.4 69.3-119.9 3.3 25.6 26.1 14.0 34 51 A W E < -MN 31 89C 7 -3,-2.8 -3,-1.3 55,-0.2 -4,-1.3 -0.972 50.1-169.9-131.1 142.7 24.3 27.4 17.4 35 52 A V E -MN 29 88C 0 53,-2.4 53,-2.7 -2,-0.4 2,-0.4 -0.963 11.9-148.7-125.7 138.7 21.8 26.2 20.0 36 53 A V E +MN 28 87C 1 -8,-2.9 -8,-2.7 -2,-0.4 2,-0.2 -0.887 31.5 144.1-107.9 141.4 20.4 28.1 23.0 37 54 A S E - N 0 86C 0 49,-2.5 49,-2.5 -2,-0.4 2,-0.3 -0.806 50.4 -64.9-153.5-167.7 19.4 26.3 26.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.2 47,-0.3 47,-0.3 -0.699 34.5-134.7 -93.1 145.1 19.3 26.7 30.0 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.848 101.5 66.1 -69.0 -31.7 22.6 26.8 31.9 40 57 A H G 3 S+ 0 0 28 1,-0.3 -1,-0.3 41,-0.1 213,-0.1 0.409 92.0 65.3 -72.9 7.3 21.5 24.3 34.5 41 58 A b G < S+ 0 0 3 -3,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.368 77.1 137.3-102.1 -4.0 21.4 21.7 31.8 42 59 A Y < + 0 0 119 -3,-2.2 2,-0.3 -4,-0.1 3,-0.1 -0.090 21.9 162.9 -49.5 142.1 25.2 22.0 31.4 43 60 A K - 0 0 59 1,-0.1 3,-0.1 3,-0.0 -2,-0.1 -0.955 46.3-118.6-157.2 149.2 27.3 18.9 30.9 44 61 A S S S+ 0 0 96 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.867 103.9 36.6 -60.2 -39.5 30.8 18.3 29.7 45 62 A R S S+ 0 0 215 -3,-0.1 2,-0.4 2,-0.0 -1,-0.2 -0.972 71.4 167.3-122.1 126.7 29.6 16.1 26.8 46 63 A I - 0 0 8 -2,-0.5 21,-2.6 21,-0.2 2,-0.5 -0.996 20.7-158.4-142.1 134.6 26.4 16.8 24.9 47 64 A Q E -LO 19 66C 50 -28,-3.2 -28,-3.1 -2,-0.4 2,-0.5 -0.944 16.9-145.3-111.2 129.2 25.0 15.4 21.6 48 65 A V E -LO 18 65C 0 17,-3.5 17,-2.6 -2,-0.5 2,-0.6 -0.831 8.8-159.7 -97.1 127.0 22.3 17.6 19.9 49 66 A R E -LO 17 64C 52 -32,-2.5 -32,-1.8 -2,-0.5 3,-0.3 -0.922 14.4-173.8-107.1 119.1 19.5 15.7 18.2 50 67 A L E + O 0 63C 2 13,-3.2 13,-1.7 -2,-0.6 -34,-0.1 -0.705 59.1 31.1-110.9 165.9 17.7 17.7 15.5 51 69 A G S S+ 0 0 4 -36,-0.5 10,-0.2 -38,-0.2 -1,-0.2 0.749 83.4 152.6 64.7 23.3 14.6 17.0 13.4 52 70 A E + 0 0 16 -37,-0.4 -1,-0.2 -3,-0.3 -42,-0.1 -0.494 22.0 155.1 -85.7 154.7 13.2 14.8 16.1 53 71 A H S S+ 0 0 22 4,-0.2 82,-2.1 -2,-0.2 2,-0.7 0.413 78.5 36.9-138.8 -48.1 9.5 14.2 16.7 54 72 A N B > -Q 134 0D 31 3,-0.2 3,-1.9 80,-0.2 80,-0.2 -0.890 68.4-165.4-113.7 97.2 9.5 10.8 18.5 55 73 A I T 3 S+ 0 0 28 78,-1.3 -1,-0.1 -2,-0.7 79,-0.1 0.626 85.1 57.3 -60.3 -13.1 12.5 10.7 20.8 56 74 A D T 3 S+ 0 0 108 77,-0.4 2,-0.3 -3,-0.0 -1,-0.3 0.563 104.7 54.3 -94.9 -7.1 12.2 7.0 21.3 57 75 A V S < S- 0 0 79 -3,-1.9 2,-0.7 76,-0.2 -3,-0.2 -0.946 77.2-124.7-130.1 147.8 12.4 6.0 17.7 58 76 A L + 0 0 127 -2,-0.3 -3,-0.1 1,-0.2 -6,-0.0 -0.808 31.4 177.3 -87.2 116.5 14.8 6.6 14.8 59 77 A E - 0 0 73 -2,-0.7 -1,-0.2 -5,-0.1 -7,-0.0 0.757 44.3-113.4 -93.7 -26.6 12.6 8.2 12.1 60 78 A G S S+ 0 0 63 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.413 101.9 80.4 107.5 1.6 15.1 8.9 9.4 61 79 A N + 0 0 40 -10,-0.2 -9,-0.1 2,-0.0 38,-0.1 0.598 67.1 108.0-109.5 -23.1 14.8 12.7 9.6 62 80 A E - 0 0 21 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.146 51.9-155.0 -62.4 152.1 17.1 13.3 12.7 63 81 A Q E -O 50 0C 32 -13,-1.7 -13,-3.2 2,-0.1 2,-0.6 -0.998 6.7-157.3-126.4 126.1 20.5 14.8 12.6 64 82 A F E +O 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.935 20.7 165.7-110.4 115.7 22.9 13.9 15.5 65 83 A I E -O 48 0C 16 -17,-2.6 -17,-3.5 -2,-0.6 2,-0.1 -0.995 28.9-132.3-131.4 134.0 25.7 16.5 16.1 66 84 A N E -O 47 0C 91 -2,-0.4 25,-2.6 -19,-0.3 2,-0.4 -0.474 31.2-103.7 -81.4 157.1 28.0 16.7 19.1 67 85 A A E -P 90 0C 22 -21,-2.6 23,-0.3 23,-0.2 -21,-0.2 -0.657 27.7-169.9 -81.8 131.2 28.6 20.0 20.8 68 86 A A E S+ 0 0 58 21,-3.4 2,-0.3 -2,-0.4 22,-0.2 0.870 75.4 12.6 -86.5 -43.1 32.0 21.5 20.0 69 87 A K E -P 89 0C 87 20,-1.3 20,-2.6 2,-0.0 2,-0.5 -0.993 63.6-159.0-136.6 142.3 31.8 24.3 22.6 70 88 A I E -P 88 0C 37 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.967 12.3-174.3-125.5 113.7 29.5 24.8 25.5 71 89 A I E -P 87 0C 42 16,-3.1 16,-3.6 -2,-0.5 2,-0.3 -0.929 3.9-168.0-116.6 117.6 29.2 28.4 26.9 72 90 A T E -P 86 0C 54 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.737 41.9 -87.0 -98.8 149.3 27.2 29.2 30.1 73 91 A H > - 0 0 19 12,-2.0 3,-1.6 -2,-0.3 -1,-0.1 -0.264 33.0-131.1 -56.2 136.5 26.4 32.7 31.0 74 92 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.874 106.1 46.2 -56.2 -40.7 29.2 34.3 33.1 75 93 A N T 3 S+ 0 0 115 2,-0.1 2,-0.2 8,-0.0 -2,-0.1 0.103 79.0 143.5 -93.0 21.7 26.8 35.6 35.7 76 94 A F < - 0 0 57 -3,-1.6 2,-0.6 9,-0.1 7,-0.2 -0.435 37.8-152.2 -64.8 130.8 24.8 32.4 36.1 77 95 A N > - 0 0 62 5,-2.3 4,-2.2 -2,-0.2 5,-0.4 -0.911 9.4-162.9-109.9 111.9 23.6 31.8 39.6 78 96 A G T 4 S+ 0 0 52 -2,-0.6 192,-0.1 1,-0.2 -1,-0.1 0.679 89.0 50.4 -65.5 -17.5 23.1 28.2 40.6 79 97 A N T 4 S+ 0 0 155 1,-0.1 -1,-0.2 3,-0.1 191,-0.0 0.936 125.5 20.8 -86.1 -50.8 21.1 29.1 43.7 80 98 A T T 4 S- 0 0 68 2,-0.1 -2,-0.2 76,-0.0 77,-0.2 0.539 96.1-130.1 -93.5 -9.3 18.5 31.5 42.2 81 99 A L >< + 0 0 16 -4,-2.2 3,-0.8 1,-0.2 2,-0.2 0.776 48.8 163.3 63.6 26.7 18.9 30.3 38.6 82 100 A D T 3 + 0 0 29 -5,-0.4 -5,-2.3 1,-0.3 -1,-0.2 -0.577 63.9 18.3 -77.4 139.1 19.3 33.9 37.5 83 101 A N T 3 S+ 0 0 17 -2,-0.2 2,-2.2 -7,-0.2 -10,-0.3 0.889 80.2 175.7 66.2 39.8 20.8 34.2 34.0 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.462 30.9 119.8 -79.7 72.9 19.9 30.6 33.3 85 103 A I - 0 0 0 -2,-2.2 -12,-2.0 -47,-0.3 2,-0.3 -0.972 37.1-175.6-137.8 150.3 21.0 30.6 29.7 86 104 A M E -NP 37 72C 0 -49,-2.5 -49,-2.5 -2,-0.3 2,-0.4 -0.999 14.3-145.1-149.5 143.1 23.6 28.6 27.7 87 105 A L E -NP 36 71C 0 -16,-3.6 -16,-3.1 -2,-0.3 2,-0.5 -0.911 11.2-165.9-112.4 139.4 25.0 28.6 24.2 88 106 A I E -NP 35 70C 0 -53,-2.7 -53,-2.4 -2,-0.4 2,-0.6 -0.976 7.7-154.1-126.9 118.2 26.0 25.4 22.4 89 107 A K E -NP 34 69C 39 -20,-2.6 -21,-3.4 -2,-0.5 -20,-1.3 -0.821 20.9-133.2 -92.6 121.7 28.1 25.5 19.2 90 108 A L E - P 0 67C 0 -57,-2.5 -23,-0.2 -2,-0.6 -24,-0.1 -0.469 9.4-131.7 -72.7 143.2 27.5 22.5 17.1 91 109 A S S S+ 0 0 60 -25,-2.6 -1,-0.1 -2,-0.1 -24,-0.1 0.653 95.0 30.3 -70.1 -13.6 30.7 20.7 15.8 92 110 A S S S- 0 0 61 -26,-0.3 -1,-0.1 -60,-0.1 -24,-0.0 -0.996 95.5-102.2-145.0 140.4 29.1 20.7 12.3 93 111 A P - 0 0 81 0, 0.0 -60,-0.2 0, 0.0 2,-0.2 -0.336 43.2-119.2 -60.1 141.4 26.6 23.1 10.7 94 112 A A - 0 0 10 -62,-2.7 2,-0.7 -63,-0.1 -62,-0.1 -0.495 20.0-117.4 -81.6 153.5 23.1 21.7 10.7 95 113 A T - 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