==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-DEC-10 3Q00 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9361.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 33.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 4 1.8 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 . 12 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 5.8 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 1 0 0 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 . 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 1 3 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 . 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 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 118.9 20.6 14.6 9.9 2 17 A V B +A 171 0A 11 169,-2.8 169,-2.0 1,-0.2 123,-0.1 -0.852 360.0 6.2 -97.9 133.0 18.4 14.8 6.8 3 18 A G S S+ 0 0 41 121,-0.6 -1,-0.2 -2,-0.4 169,-0.1 0.658 102.4 115.7 73.1 18.7 16.6 11.6 5.7 4 19 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 0.008 58.4-113.9 -96.5-152.5 17.7 9.5 8.6 5 20 A Y E -B 137 0B 100 132,-2.3 132,-2.8 -3,-0.1 2,-0.4 -0.944 35.0 -81.9-144.3 159.1 15.8 7.9 11.4 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.540 39.1-149.9 -63.2 121.3 15.4 8.1 15.2 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.881 35.7-112.0 -60.9 -42.9 18.3 6.2 16.6 8 23 A G > - 0 0 27 127,-0.5 3,-2.0 4,-0.0 4,-0.3 0.094 49.2 -58.1 106.0 135.3 16.7 5.0 19.8 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.170 117.5 -12.0 -53.1 125.1 17.7 6.2 23.2 10 25 A N T 3 S+ 0 0 27 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.588 90.6 126.3 62.8 18.9 21.4 5.6 24.0 11 26 A T S < S+ 0 0 83 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.542 76.9 49.2 -79.4 -11.2 21.9 3.2 21.1 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.696 75.0 173.2-121.0 74.3 24.9 5.5 20.0 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.3 0, 0.0 38,-0.4 0.605 71.9 56.8 -72.9 -12.3 26.5 5.6 23.5 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.1 88,-0.1 2,-0.4 0.519 82.0 109.4 -86.0 -7.2 29.7 7.4 22.3 15 30 A Q E < -J 28 0C 4 -3,-2.1 37,-0.4 13,-0.2 36,-0.4 -0.539 49.1-175.0 -73.9 124.8 27.6 10.4 20.9 16 31 A V E -J 27 0C 2 11,-2.5 11,-1.0 -2,-0.4 2,-0.5 -0.845 20.2-139.0-115.8 160.2 28.0 13.5 22.9 17 32 A S E -JK 26 49C 0 32,-2.2 32,-2.8 -2,-0.3 2,-0.5 -0.971 14.6-144.3-112.8 127.7 26.3 17.0 22.7 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.6 -2,-0.5 7,-0.9 -0.846 24.3-169.4 -93.0 131.4 28.4 20.1 23.2 19 34 A N E +JK 23 47C 19 28,-2.7 28,-2.7 -2,-0.5 4,-0.2 -0.984 32.7 168.6-131.8 130.9 26.5 22.7 25.1 20 37 A S S S- 0 0 35 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.327 98.1 -44.6-129.3 48.3 27.1 26.4 25.8 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.241 140.7 27.8 104.4 -8.0 23.6 27.1 27.0 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.0 0, 0.0 2,-0.2 -0.908 103.1 -81.5-170.4 154.3 22.1 25.2 24.1 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.484 51.6 159.2 -64.3 133.2 23.3 22.3 22.0 24 41 A F E + 0 0 33 -6,-2.6 2,-0.3 1,-0.4 151,-0.2 0.484 57.3 5.0-132.7 -7.6 25.6 23.6 19.2 25 42 A b E -J 18 0C 5 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.4 -0.975 61.0-121.0-169.5 158.1 27.7 20.6 18.0 26 43 A G E +J 17 0C 1 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.407 27.1 174.5 -98.0 179.1 28.3 16.9 18.3 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.5 -2,-0.1 2,-0.4 -0.958 26.1-114.7-172.5 171.5 31.4 14.9 19.4 28 45 A S E -JL 15 36C 0 8,-2.6 8,-2.9 -2,-0.3 2,-0.5 -0.988 20.2-130.1-127.4 133.5 32.6 11.4 20.1 29 46 A L E + L 0 35C 1 -15,-2.1 74,-2.3 -2,-0.4 6,-0.2 -0.704 27.7 173.5 -80.4 120.2 33.8 10.0 23.5 30 47 A I E - 0 0 20 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.636 67.8 -9.4-108.4 -17.5 37.1 8.2 22.9 31 48 A N E > S- L 0 34C 50 3,-1.2 3,-1.2 70,-0.1 -1,-0.3 -0.928 89.5 -79.1-158.3-178.2 38.0 7.5 26.6 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-3.0 1,-0.3 60,-0.1 0.656 128.1 31.7 -62.0 -15.0 36.6 8.4 30.0 33 50 A Q T 3 S+ 0 0 79 60,-0.2 57,-2.5 1,-0.1 2,-0.4 0.430 109.9 67.8-120.4 1.3 38.3 11.9 29.9 34 51 A W E < -LM 31 89C 4 -3,-1.2 -4,-2.3 55,-0.2 -3,-1.2 -0.983 47.8-169.9-138.5 138.5 38.4 12.9 26.2 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.3 -2,-0.4 2,-0.5 -0.943 14.0-146.7-120.4 141.1 36.1 13.9 23.4 36 53 A V E +LM 28 87C 0 -8,-2.9 -8,-2.6 -2,-0.4 51,-0.2 -0.921 34.0 147.7-103.7 131.0 36.9 14.3 19.7 37 54 A S E - M 0 86C 0 49,-3.1 49,-2.1 -2,-0.5 2,-0.3 -0.693 48.9 -69.3-140.8-165.1 35.0 17.0 17.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.3 47,-0.3 47,-0.3 -0.740 30.1-132.5 -92.0 145.3 35.5 19.4 14.9 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.2 -1,-0.1 0.824 108.6 63.6 -59.8 -32.7 37.8 22.4 15.1 40 57 A H G 3 S+ 0 0 57 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.651 93.6 63.9 -71.8 -8.7 35.0 24.6 13.7 41 58 A b G < S+ 0 0 3 -3,-1.3 -1,-0.3 -15,-0.1 -2,-0.2 0.381 74.2 134.7 -84.1 -0.3 33.0 23.7 16.8 42 59 A Y < + 0 0 131 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.276 22.9 152.1 -56.8 138.0 35.6 25.5 19.0 43 60 A K - 0 0 56 3,-0.0 3,-0.4 0, 0.0 2,-0.2 -0.954 45.7-109.8-160.1 145.1 33.9 27.8 21.6 44 61 A S S S+ 0 0 93 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.536 98.4 26.5 -73.5 151.1 34.9 29.0 25.1 45 62 A G S S+ 0 0 71 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.894 78.4 177.5 66.8 48.2 33.0 27.5 28.0 46 63 A I - 0 0 8 -3,-0.4 21,-2.6 -26,-0.1 2,-0.5 -0.635 16.1-160.6 -84.1 133.6 31.9 24.1 26.5 47 64 A Q E -KN 19 66C 47 -28,-2.7 -28,-2.7 -2,-0.3 2,-0.5 -0.977 14.9-139.8-107.9 132.2 30.0 21.6 28.6 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.6 -2,-0.5 2,-0.6 -0.785 11.9-158.1 -90.7 128.8 30.0 18.0 27.4 49 66 A R E -KN 17 64C 49 -32,-2.8 -32,-2.2 -2,-0.5 3,-0.3 -0.942 13.0-175.4-113.5 111.7 26.7 16.2 27.7 50 67 A L E + N 0 63C 3 13,-3.4 13,-1.9 -2,-0.6 -34,-0.1 -0.643 62.0 27.1-101.5 157.2 27.0 12.4 27.7 51 69 A G S S+ 0 0 5 -38,-0.4 10,-0.3 -36,-0.4 2,-0.3 0.687 84.8 156.4 66.5 22.3 24.2 9.8 27.7 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.571 20.5 150.4 -82.9 139.5 21.8 12.1 26.0 53 71 A D S S+ 0 0 12 1,-0.5 2,-0.7 4,-0.3 -1,-0.2 0.369 80.5 29.8-117.8 -80.0 18.8 11.2 23.9 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.1 1,-0.2 -1,-0.5 -0.687 73.6-160.5 -76.4 115.3 16.2 14.0 24.2 55 73 A I T 3 S+ 0 0 27 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.453 87.8 52.7 -80.3 0.1 18.5 17.0 24.7 56 74 A N T 3 S+ 0 0 120 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.328 104.2 60.7-113.7 5.9 15.6 19.0 26.2 57 75 A V S < S- 0 0 73 -3,-1.1 2,-0.9 76,-0.2 -4,-0.3 -0.998 77.4-130.8-134.8 130.5 14.5 16.4 28.9 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.755 35.3 172.4 -80.4 110.8 16.5 15.0 31.8 59 77 A E - 0 0 92 -2,-0.9 -1,-0.2 -5,-0.2 -4,-0.0 0.605 50.4 -99.9-103.9 -14.9 15.7 11.4 31.1 60 78 A G S S+ 0 0 56 -3,-0.1 -2,-0.1 -9,-0.0 -8,-0.1 0.271 103.4 74.9 121.7 -8.7 18.1 9.9 33.7 61 79 A N + 0 0 57 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.359 66.7 121.0-114.7 9.6 21.2 8.7 31.9 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.341 39.9-168.2 -72.8 144.3 23.0 12.0 31.4 63 81 A Q E -N 50 0C 38 -13,-1.9 -13,-3.4 -2,-0.1 2,-0.5 -0.984 7.6-162.8-126.2 125.8 26.4 13.1 32.6 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.944 16.8 170.8-106.5 125.2 27.1 16.8 32.2 65 83 A I E -N 48 0C 11 -17,-2.6 -17,-3.2 -2,-0.5 2,-0.1 -0.991 28.6-127.3-141.2 127.5 30.9 17.6 32.6 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.402 29.5-109.4 -73.7 148.8 32.6 20.9 31.8 67 85 A A E -O 90 0C 20 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.579 24.8-170.0 -71.3 137.4 35.6 21.0 29.5 68 86 A S E S+ 0 0 66 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.691 74.2 8.4 -92.2 -25.7 38.9 21.7 31.3 69 87 A K E -O 89 0C 90 20,-1.2 20,-2.5 2,-0.0 2,-0.4 -0.990 58.8-157.0-154.8 140.0 40.8 22.2 28.0 70 88 A S E -O 88 0C 44 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.973 10.0-169.4-115.9 138.9 40.1 22.5 24.3 71 89 A I E -O 87 0C 37 16,-3.0 16,-2.5 -2,-0.4 2,-0.2 -0.857 4.2-162.8-132.0 101.5 42.9 21.7 21.8 72 90 A V E -O 86 0C 46 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.499 43.3 -87.2 -75.7 145.3 42.2 22.6 18.2 73 91 A H > - 0 0 23 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.265 35.9-122.5 -55.8 137.3 44.5 20.9 15.7 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.834 110.3 39.9 -50.9 -33.7 47.7 22.9 15.2 75 93 A S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.208 78.0 144.1-108.8 19.3 47.1 23.2 11.5 76 94 A Y < - 0 0 54 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.289 31.9-162.2 -55.8 134.1 43.3 23.8 11.4 77 95 A N > - 0 0 61 5,-2.0 4,-2.3 1,-0.1 5,-0.4 -0.974 9.8-161.3-126.2 112.6 42.5 26.2 8.6 78 96 A S T 4 S+ 0 0 59 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.606 88.0 55.2 -72.2 -15.1 39.1 27.8 8.9 79 97 A E T 4 S+ 0 0 140 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.838 123.6 23.0 -86.0 -34.6 38.9 28.8 5.2 80 98 A T T 4 S- 0 0 44 -3,-0.2 -2,-0.2 2,-0.1 77,-0.2 0.635 95.6-130.1-101.4 -16.9 39.5 25.3 3.8 81 99 A Y >< + 0 0 83 -4,-2.3 3,-0.9 1,-0.3 -3,-0.2 0.529 51.2 158.8 67.7 13.6 38.3 23.2 6.8 82 100 A N T 3 + 0 0 36 -5,-0.4 -5,-2.0 1,-0.3 -1,-0.3 -0.455 66.7 14.1 -64.5 136.0 41.6 21.3 6.5 83 101 A N T 3 S+ 0 0 15 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.891 79.9 177.1 64.0 43.2 42.5 19.6 9.8 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.510 34.9 113.9 -80.9 76.5 38.9 20.1 11.2 85 103 A I - 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