==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-APR-09 3GY4 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.S.PERILO,M.T.PEREIRA,M.M.SANTORO,R.A.P.NAGEM . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9171.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 69 30.9 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 . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.3 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 . 3 2 2 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.5 -8.0 8.5 18.9 2 17 A V B +A 171 0A 12 169,-3.0 169,-2.1 1,-0.2 123,-0.1 -0.861 360.0 4.4-101.1 130.5 -10.3 9.3 15.9 3 18 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.723 102.8 117.8 72.0 24.1 -12.0 6.5 14.1 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.002 57.5-109.9-100.6-153.3 -10.8 3.8 16.5 5 20 A Y E -B 137 0B 99 132,-2.6 132,-2.9 -3,-0.1 2,-0.5 -0.939 34.4 -86.3-141.9 160.5 -12.5 1.4 18.8 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.598 36.8-152.2 -70.7 119.9 -13.0 0.7 22.5 7 22 A a - 0 0 18 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.915 35.7-113.4 -59.1 -45.1 -9.9 -1.3 23.5 8 23 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.036 47.2 -57.2 106.0 138.8 -11.5 -3.1 26.4 9 24 A A T 3 S- 0 0 53 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.235 117.8 -11.4 -57.7 123.8 -10.6 -2.7 30.1 10 25 A N T 3 S+ 0 0 27 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.687 91.8 126.2 63.1 24.4 -6.9 -3.4 30.8 11 26 A T S < S+ 0 0 86 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.518 74.3 50.3 -85.3 -9.0 -6.3 -5.0 27.3 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.742 74.6 175.9-124.9 76.6 -3.4 -2.6 26.8 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.618 72.5 55.2 -71.6 -13.8 -1.6 -3.2 30.1 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.489 82.2 109.0 -91.0 -8.1 1.5 -1.0 29.4 15 30 A Q E < -J 28 0C 5 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.581 48.4-176.4 -74.2 123.7 -0.7 2.1 28.6 16 31 A V E -J 27 0C 1 11,-2.4 11,-1.3 -2,-0.4 2,-0.5 -0.846 21.2-137.7-114.5 159.3 -0.5 4.8 31.3 17 32 A S E -JK 26 49C 1 32,-2.2 32,-2.8 -2,-0.3 2,-0.5 -0.961 15.3-141.3-109.0 130.9 -2.2 8.1 31.8 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.5 -2,-0.5 7,-0.9 -0.838 25.7-167.8 -90.7 126.9 -0.1 11.0 33.0 19 34 A N E +JK 23 47C 18 28,-2.7 28,-2.6 -2,-0.5 4,-0.2 -0.958 32.0 166.4-125.8 130.3 -2.1 13.1 35.5 20 37 A S S S- 0 0 33 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.326 98.0 -46.3-129.1 49.4 -1.6 16.5 37.0 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.185 140.3 28.6 102.4 -10.1 -5.1 16.9 38.4 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.1 0, 0.0 2,-0.2 -0.933 102.4 -80.9-169.6 154.2 -6.5 15.7 35.1 23 40 A H E +J 19 0C 30 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.528 51.5 158.4 -64.4 132.5 -5.3 13.4 32.3 24 41 A F E + 0 0 34 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.525 57.4 2.9-132.6 -13.7 -3.0 15.3 30.0 25 42 A b E -J 18 0C 7 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.4 -0.983 62.1-117.8-164.3 161.0 -0.9 12.7 28.1 26 43 A G E +J 17 0C 0 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.473 28.3 177.8 -94.7 173.9 -0.3 9.0 27.6 27 44 A G E -J 16 0C 0 -11,-1.3 -11,-2.4 -2,-0.2 2,-0.4 -0.957 24.1-119.5-163.7 174.7 2.9 7.0 28.3 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.8 -2,-0.3 2,-0.5 -0.994 19.1-132.0-131.0 126.9 4.2 3.4 28.1 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.5 -2,-0.4 6,-0.2 -0.660 27.3 173.5 -76.8 121.3 5.5 1.4 31.1 30 47 A I E - 0 0 20 4,-2.4 2,-0.3 -2,-0.5 75,-0.2 0.571 67.3 -6.3-109.8 -15.2 8.8 -0.1 30.0 31 48 A N E > S- L 0 34C 53 3,-1.2 3,-0.6 73,-0.1 -1,-0.3 -0.920 91.9 -76.5-155.9-173.7 9.8 -1.6 33.4 32 49 A S T 3 S+ 0 0 44 -2,-0.3 62,-3.3 1,-0.2 60,-0.1 0.703 128.0 25.5 -62.8 -17.3 8.4 -1.6 37.0 33 50 A Q T 3 S+ 0 0 58 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.406 109.6 72.1-127.4 2.7 9.8 1.9 37.6 34 51 A W E < -LM 31 89C 8 -3,-0.6 -4,-2.4 55,-0.2 -3,-1.2 -0.973 48.6-168.1-134.7 138.3 10.0 3.7 34.3 35 52 A V E -LM 29 88C 0 53,-2.8 53,-2.6 -2,-0.4 2,-0.5 -0.950 13.4-145.0-121.2 137.8 7.7 5.2 31.7 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.893 34.9 148.6 -97.9 131.9 8.4 6.5 28.2 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.3 -2,-0.5 2,-0.3 -0.749 49.0 -70.5-143.4-170.2 6.4 9.5 27.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.8 47,-0.3 47,-0.3 -0.734 31.3-134.3 -90.6 140.5 6.7 12.5 24.6 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.839 106.6 64.5 -59.4 -32.6 9.0 15.4 25.6 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.603 93.9 63.2 -70.9 -6.8 6.3 17.8 24.7 41 58 A b G < S+ 0 0 4 -3,-1.8 -1,-0.3 -15,-0.1 -2,-0.2 0.426 77.5 131.9 -88.6 -3.9 4.3 16.3 27.6 42 59 A Y < + 0 0 132 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.228 20.1 134.7 -54.1 134.8 6.9 17.5 30.1 43 60 A K - 0 0 55 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.923 51.2-101.8-163.3 165.4 5.7 19.2 33.2 44 61 A S S S+ 0 0 96 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.495 94.6 39.7 -83.6 161.2 6.4 19.1 36.9 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.887 73.8 172.3 74.2 42.4 4.1 17.3 39.4 46 63 A I - 0 0 9 -3,-0.3 21,-2.7 21,-0.1 2,-0.5 -0.698 19.8-164.1 -88.3 131.6 3.2 14.2 37.4 47 64 A Q E -KN 19 66C 50 -28,-2.6 -28,-2.7 -2,-0.4 2,-0.4 -0.984 17.3-140.5-107.7 126.4 1.3 11.3 38.9 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.733 12.4-157.1 -87.7 129.8 1.5 8.2 36.7 49 66 A R E -KN 17 64C 49 -32,-2.8 -32,-2.2 -2,-0.4 3,-0.3 -0.932 14.4-178.3-114.9 111.2 -1.8 6.3 36.6 50 67 A L E + N 0 63C 2 13,-3.2 13,-1.9 -2,-0.6 -34,-0.1 -0.696 59.6 30.6-102.6 159.9 -1.5 2.6 35.7 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.3 -38,-0.3 10,-0.3 0.717 84.6 156.1 70.1 25.4 -4.1 -0.1 35.2 52 70 A E + 0 0 9 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.637 22.9 150.4 -93.5 136.3 -6.6 2.5 33.9 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 -2,-0.3 -1,-0.2 0.446 81.2 31.3-113.7 -81.9 -9.6 2.0 31.7 54 72 A N S > S- 0 0 29 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.661 72.7-161.3 -73.8 111.4 -12.2 4.7 32.7 55 73 A I T 3 S+ 0 0 30 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.559 87.4 51.6 -75.0 -4.5 -10.0 7.6 33.8 56 74 A N T 3 S+ 0 0 126 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.391 106.1 57.4-108.3 -1.0 -12.9 9.2 35.6 57 75 A V S < S- 0 0 78 -3,-1.2 2,-0.7 76,-0.2 -4,-0.3 -0.999 78.5-127.4-133.0 131.9 -14.0 6.2 37.7 58 76 A V + 0 0 118 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.711 34.5 172.0 -76.8 114.0 -12.0 4.0 40.2 59 77 A E - 0 0 94 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.547 51.0 -97.8-107.6 -13.4 -12.7 0.5 38.8 60 78 A G S S+ 0 0 62 -9,-0.0 -8,-0.1 0, 0.0 -2,-0.1 0.314 104.7 73.8 120.5 -7.7 -10.3 -1.6 40.9 61 79 A N + 0 0 64 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.331 66.8 121.8-117.3 7.6 -7.1 -2.2 38.9 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.345 38.8-169.3 -71.4 146.4 -5.5 1.2 39.2 63 81 A Q E -N 50 0C 39 -13,-1.9 -13,-3.2 -2,-0.1 2,-0.6 -0.970 7.4-163.9-128.7 123.7 -2.1 2.0 40.6 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.935 15.7 170.8-107.1 120.7 -1.4 5.7 41.1 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.989 28.9-128.3-136.7 123.2 2.3 6.5 41.6 66 84 A S E -N 47 0C 55 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.376 29.4-113.0 -66.0 145.3 3.9 10.0 41.7 67 85 A A E -O 90 0C 21 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.598 20.4-164.9 -75.9 140.7 7.0 10.6 39.5 68 86 A S E S- 0 0 58 21,-2.8 2,-0.3 1,-0.3 22,-0.2 0.693 72.1 -2.5 -93.7 -26.9 10.3 11.1 41.3 69 87 A K E -O 89 0C 78 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.983 56.3-151.6-161.2 151.9 12.1 12.5 38.2 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.973 7.2-162.8-126.9 146.3 11.6 13.3 34.5 71 89 A I E -O 87 0C 38 16,-2.9 16,-2.5 -2,-0.4 2,-0.2 -0.928 6.2-158.1-133.9 106.7 14.3 13.3 31.9 72 90 A V E -O 86 0C 50 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.590 42.3 -87.8 -77.9 142.9 13.6 15.0 28.6 73 91 A H > - 0 0 23 12,-2.3 3,-1.7 10,-0.3 -1,-0.1 -0.222 35.5-124.1 -51.5 137.9 15.8 13.9 25.7 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.767 109.1 41.1 -59.5 -23.7 19.1 15.9 25.6 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.148 79.2 143.2-110.0 17.1 18.4 17.0 22.0 76 94 A Y < - 0 0 55 -3,-1.7 2,-0.6 9,-0.1 7,-0.2 -0.402 31.7-164.6 -60.9 126.8 14.7 17.7 22.2 77 95 A N > - 0 0 63 5,-2.3 4,-2.0 -2,-0.2 5,-0.5 -0.961 7.4-163.8-113.5 114.5 13.7 20.6 20.0 78 96 A S T 4 S+ 0 0 77 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.683 86.6 56.4 -74.1 -16.7 10.2 21.9 20.9 79 97 A N T 4 S+ 0 0 152 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.927 123.1 22.2 -77.7 -46.9 9.9 23.9 17.7 80 98 A T T 4 S- 0 0 73 2,-0.1 -2,-0.2 76,-0.0 -1,-0.1 0.592 98.0-130.6 -93.9 -13.6 10.5 21.0 15.3 81 99 A L >< + 0 0 31 -4,-2.0 3,-0.8 1,-0.2 -3,-0.2 0.588 49.2 161.0 66.2 14.3 9.5 18.3 17.7 82 100 A N T 3 + 0 0 37 -5,-0.5 -5,-2.3 1,-0.2 -1,-0.2 -0.456 66.3 14.8 -64.8 135.0 12.8 16.5 16.8 83 101 A N T 3 S- 0 0 17 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.921 78.7-179.5 64.6 48.0 13.6 13.9 19.6 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.515 37.7 112.2 -82.3 73.9 10.1 14.1 21.1 85 103 A I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.998 36.1 172.4-147.4 140.2 10.9 11.6 23.9 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.5 -2,-0.3 2,-0.4 -0.971 22.1-135.0-143.0 160.7 11.2 11.7 27.7 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-2.9 -2,-0.3 2,-0.4 -0.935 14.0-164.1-114.3 141.6 11.6 9.2 30.5 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.8 -2,-0.4 2,-0.4 -0.995 8.4-150.6-126.0 125.8 9.6 9.4 33.8 89 107 A K E -MO 34 69C 35 -20,-2.8 -21,-2.8 -2,-0.4 -20,-1.1 -0.836 14.1-131.6 -97.6 135.7 10.7 7.5 36.9 90 108 A L E - 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0 0 27 -88,-1.4 -72,-0.3 -2,-0.4 2,-0.1 -0.984 44.5-114.0-145.2 146.3 2.6 -4.9 32.5 102 120 A S - 0 0 56 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.441 25.4-134.0 -77.7 154.3 5.7 -3.4 30.8 103 121 A I - 0 0 15 -74,-2.5 83,-0.1 -89,-0.2 2,-0.1 -0.916 25.4-113.2-106.5 138.9 6.2 -3.4 27.0 104 122 A S B -c 186 0B 70 81,-0.7 83,-2.5 -2,-0.4 -73,-0.1 -0.380 24.0-120.4 -69.1 145.7 9.5 -4.4 25.5 105 123 A L - 0 0 33 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.481 42.4 -92.5 -73.8 154.1 11.8 -2.0 23.7 106 124 A P - 0 0 7 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.412 23.3-163.4 -68.6 150.9 12.5 -2.8 20.0 107 125 A T S S+ 0 0 132 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.616 85.2 21.8 -97.3 -20.5 15.5 -4.9 19.1 108 127 A S S S- 0 0 82 -3,-0.1 -1,-0.3 0, 0.0 2,-0.2 -0.983 91.1 -99.2-142.1 146.7 15.1 -3.6 15.6 109 128 A c - 0 0 58 -2,-0.3 2,-0.1 -3,-0.1 79,-0.0 -0.479 43.0-118.7 -68.5 136.4 13.3 -0.7 13.8 110 129 A A - 0 0 28 -2,-0.2 2,-0.3 78,-0.1 -1,-0.1 -0.393 28.0-126.2 -72.8 154.3 9.9 -1.5 12.4 111 130 A S > - 0 0 79 1,-0.1 3,-2.3 -2,-0.1 31,-0.3 -0.781 28.3 -86.5 -99.5 156.8 9.4 -1.2 8.6 112 132 A A T 3 S+ 0 0 57 -2,-0.3 31,-0.2 1,-0.2 -1,-0.1 -0.189 117.4 36.2 -47.5 134.7 6.7 0.7 6.4 113 133 A G T 3 S+ 0 0 61 29,-2.7 -1,-0.2 1,-0.4 2,-0.2 0.076 83.1 127.6 103.7 -23.0 3.8 -1.7 6.1 114 134 A T < - 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