==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-DEC-11 3V12 . 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) . 9548.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 57.4 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 . 72 32.3 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 . 3 1.3 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 . 11 4.9 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 . 10 4.5 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 1 0 0 0 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 . 4 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 3 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 117.6 -33.3 14.7 9.9 2 17 A V B +A 171 0A 10 169,-3.2 169,-2.1 1,-0.2 123,-0.1 -0.836 360.0 3.8 -96.6 132.0 -35.6 14.7 6.8 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.681 101.5 117.3 71.3 19.6 -37.4 11.5 5.7 4 19 A G - 0 0 36 -3,-0.4 2,-0.3 167,-0.2 134,-0.2 -0.007 58.0-112.6 -93.3-153.1 -36.2 9.4 8.7 5 20 A Y E -B 137 0B 93 132,-2.3 132,-2.6 -3,-0.1 2,-0.2 -0.934 35.0 -84.1-144.1 158.5 -38.0 7.7 11.5 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.515 38.0-149.7 -66.5 125.7 -38.4 8.0 15.3 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.2 129,-0.1 0.891 35.3-111.7 -64.8 -40.5 -35.4 6.1 16.7 8 23 A G > - 0 0 28 127,-0.5 3,-2.0 4,-0.0 4,-0.3 0.050 49.4 -60.0 100.6 135.4 -37.1 4.9 20.0 9 24 A A T 3 S- 0 0 48 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.236 119.0 -8.7 -56.3 124.4 -36.0 6.3 23.3 10 25 A N T 3 S+ 0 0 21 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.562 89.6 125.2 64.0 19.1 -32.3 5.5 24.0 11 26 A T S < S+ 0 0 82 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.556 78.8 49.2 -78.7 -8.1 -31.8 3.2 21.0 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.651 74.6 171.9-127.6 69.9 -28.9 5.5 20.0 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.557 71.7 57.0 -70.1 -12.7 -27.1 5.6 23.4 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.457 83.2 109.5 -89.9 -6.6 -24.0 7.5 22.2 15 30 A Q E < -J 28 0C 5 -3,-2.0 36,-0.5 13,-0.2 37,-0.4 -0.540 48.3-174.4 -73.8 131.6 -26.1 10.4 20.8 16 31 A V E -J 27 0C 1 11,-2.4 11,-1.2 -2,-0.3 2,-0.5 -0.892 20.1-141.7-125.9 156.1 -25.8 13.7 22.8 17 32 A S E -JK 26 49C 0 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.975 16.5-142.3-110.2 131.8 -27.6 17.0 22.6 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.5 -2,-0.5 7,-0.9 -0.834 22.7-164.3 -96.5 130.0 -25.5 20.1 23.2 19 34 A N E +JK 23 47C 19 28,-3.1 28,-2.7 -2,-0.5 4,-0.2 -0.970 32.6 165.9-127.4 125.7 -27.4 22.7 25.1 20 37 A S S S- 0 0 29 2,-1.8 3,-0.1 -2,-0.4 26,-0.1 -0.377 98.7 -46.4-124.6 48.7 -26.8 26.4 25.7 21 38 A G S S+ 0 0 68 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.203 139.9 26.4 101.6 -9.5 -30.3 27.1 27.1 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-1.8 0, 0.0 2,-0.2 -0.933 104.3 -78.1-171.1 156.9 -31.9 25.1 24.2 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.510 52.8 158.3 -65.7 135.2 -30.7 22.2 21.9 24 41 A F E + 0 0 33 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.474 58.3 8.4-133.3 -8.1 -28.3 23.6 19.2 25 42 A b E -J 18 0C 6 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.4 -0.979 60.9-123.4-163.6 155.4 -26.1 20.6 18.0 26 43 A G E +J 17 0C 0 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.423 29.1 173.5 -85.6 172.5 -25.6 16.8 18.2 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.967 26.3-113.8-168.2 176.5 -22.5 15.0 19.3 28 45 A S E -JL 15 36C 0 8,-2.7 8,-2.7 -2,-0.3 2,-0.6 -0.977 18.3-130.9-127.8 132.1 -21.2 11.5 20.0 29 46 A L E + L 0 35C 1 -15,-2.6 74,-2.1 -2,-0.4 6,-0.2 -0.728 28.3 171.6 -78.9 120.2 -20.0 10.1 23.4 30 47 A I E - 0 0 17 4,-2.0 2,-0.3 -2,-0.6 75,-0.2 0.620 67.7 -7.8-109.7 -19.4 -16.6 8.4 22.8 31 48 A N E > S- L 0 34C 50 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.933 87.8 -81.9-156.5-173.7 -15.8 7.7 26.4 32 49 A S T 3 S+ 0 0 36 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.689 127.6 32.8 -69.8 -12.0 -17.2 8.5 29.8 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.466 110.8 62.2-118.1 -4.5 -15.4 12.0 29.8 34 51 A W E < -LM 31 89C 4 -3,-0.8 -4,-2.0 55,-0.2 -3,-1.3 -0.977 48.6-168.7-137.1 144.4 -15.4 13.1 26.1 35 52 A V E -LM 29 88C 0 53,-2.3 53,-2.4 -2,-0.4 2,-0.5 -0.968 15.0-144.8-126.6 137.8 -17.8 14.0 23.3 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.7 -2,-0.4 2,-0.2 -0.915 33.6 151.7-100.5 130.3 -16.9 14.5 19.6 37 54 A S E - M 0 86C 0 49,-3.1 49,-2.5 -2,-0.5 2,-0.3 -0.753 47.4 -71.3-137.5-171.7 -18.9 17.2 17.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.653 30.3-132.1 -83.5 142.3 -18.5 19.6 14.8 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-2.4 1,-0.2 -1,-0.1 0.861 109.5 63.0 -51.9 -40.3 -16.2 22.6 15.0 40 57 A H G 3 S+ 0 0 52 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.641 94.0 64.1 -67.7 -8.1 -19.0 24.7 13.5 41 58 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.431 76.0 133.2 -87.3 -1.6 -20.9 23.8 16.7 42 59 A Y < + 0 0 127 -3,-2.4 2,-0.3 -4,-0.1 -3,-0.1 -0.250 23.1 142.2 -57.0 134.5 -18.4 25.7 18.8 43 60 A K - 0 0 61 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.953 49.2-106.3-158.8 154.9 -19.9 28.0 21.5 44 61 A S S S+ 0 0 95 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.549 97.8 35.1 -72.7 155.1 -19.2 29.1 25.1 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.884 75.5 175.7 69.5 43.0 -21.4 27.7 27.9 46 63 A I - 0 0 10 -3,-0.3 21,-2.3 -26,-0.1 2,-0.5 -0.691 14.8-168.5 -82.8 124.4 -22.0 24.2 26.5 47 64 A Q E -KN 19 66C 48 -28,-2.7 -28,-3.1 -2,-0.5 2,-0.5 -0.962 17.4-141.3-103.9 131.6 -24.0 21.8 28.7 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.7 -2,-0.5 2,-0.6 -0.838 12.0-159.0 -95.2 127.1 -23.8 18.2 27.3 49 66 A R E -KN 17 64C 49 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.945 13.1-178.6-114.0 108.5 -27.1 16.2 27.6 50 67 A L E + N 0 63C 1 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.632 61.4 31.2 -95.7 160.3 -26.7 12.4 27.5 51 69 A G S S+ 0 0 5 -36,-0.5 2,-0.3 -38,-0.3 10,-0.2 0.704 84.8 156.6 69.2 22.1 -29.4 9.8 27.7 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.567 21.1 149.8 -85.6 138.3 -31.9 12.1 25.9 53 71 A D S S+ 0 0 12 1,-0.4 2,-0.7 4,-0.3 -1,-0.2 0.347 80.0 29.8-115.3 -82.0 -34.9 11.1 24.0 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.691 71.5-161.5 -78.7 117.3 -37.5 13.9 24.3 55 73 A I T 3 S+ 0 0 29 78,-2.4 -1,-0.2 -2,-0.7 79,-0.1 0.536 87.0 54.3 -80.2 -7.5 -35.3 17.0 24.8 56 74 A N T 3 S+ 0 0 120 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.406 105.4 55.9-103.1 1.9 -38.3 18.9 26.2 57 75 A V S < S- 0 0 75 -3,-1.0 2,-0.9 76,-0.2 -4,-0.3 -0.995 77.0-127.2-137.7 135.7 -39.2 16.4 29.0 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.727 34.2 170.2 -80.7 108.0 -37.3 14.9 31.9 59 77 A E - 0 0 95 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.607 52.2-103.2-100.7 -15.5 -37.9 11.2 31.3 60 78 A G S S+ 0 0 56 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.334 103.8 76.9 116.2 -3.4 -35.4 9.9 33.9 61 79 A N + 0 0 61 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.386 67.0 115.0-114.9 4.9 -32.4 8.6 31.9 62 80 A E - 0 0 29 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.369 44.5-164.6 -67.0 145.4 -30.8 12.0 31.1 63 81 A Q E -N 50 0C 35 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.5 -0.969 5.3-161.0-130.0 123.5 -27.5 13.1 32.5 64 82 A F E +N 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.914 17.8 169.1-103.1 125.3 -26.6 16.8 32.3 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-3.2 -2,-0.5 2,-0.1 -0.994 29.4-126.8-141.4 127.3 -22.9 17.6 32.5 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.7 -19,-0.2 26,-0.3 -0.419 28.4-112.1 -71.4 145.4 -21.2 20.9 31.9 67 85 A A E -O 90 0C 20 -21,-2.3 23,-0.3 23,-0.2 3,-0.1 -0.594 22.6-168.7 -70.7 135.5 -18.2 21.0 29.5 68 86 A S E S+ 0 0 64 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.628 73.3 3.6 -89.9 -20.1 -14.9 21.8 31.2 69 87 A K E -O 89 0C 94 20,-1.1 20,-2.4 2,-0.0 2,-0.4 -0.970 58.3-153.9-165.4 138.8 -13.1 22.4 27.9 70 88 A S E -O 88 0C 43 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.990 9.3-165.9-120.0 138.9 -13.7 22.6 24.2 71 89 A I E -O 87 0C 36 16,-3.6 16,-2.8 -2,-0.4 2,-0.2 -0.884 3.6-162.0-130.6 98.5 -11.0 21.9 21.6 72 90 A V E -O 86 0C 47 -2,-0.5 14,-0.2 14,-0.3 12,-0.1 -0.528 44.6 -85.8 -67.4 138.9 -11.7 22.9 18.1 73 91 A H > - 0 0 22 12,-2.5 3,-1.9 10,-0.3 -1,-0.1 -0.202 37.1-122.2 -46.6 137.6 -9.4 21.1 15.6 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.823 110.5 38.0 -55.2 -32.6 -6.2 23.1 15.2 75 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.060 78.7 145.6-109.2 19.0 -6.7 23.5 11.4 76 94 A Y < - 0 0 55 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.407 29.4-165.7 -58.7 132.1 -10.5 24.0 11.3 77 95 A N B >>> -P 82 0D 51 5,-2.1 4,-1.4 1,-0.1 3,-1.1 -0.949 6.2-162.3-126.9 107.1 -11.3 26.4 8.5 78 96 A S T 345S+ 0 0 66 -2,-0.5 -1,-0.1 1,-0.3 -38,-0.0 0.820 84.8 57.5 -68.9 -33.4 -14.8 27.7 8.8 79 97 A E T 345S+ 0 0 140 1,-0.2 -1,-0.3 2,-0.1 -2,-0.0 0.721 122.0 27.5 -69.1 -22.5 -15.3 29.0 5.2 80 98 A T T <45S- 0 0 42 -3,-1.1 77,-0.2 2,-0.1 -2,-0.2 0.466 97.1-130.7-109.9 -9.4 -14.5 25.5 3.8 81 99 A Y T ><5 + 0 0 86 -4,-1.4 3,-1.0 1,-0.2 2,-0.3 0.657 51.9 159.3 61.5 14.9 -15.7 23.4 6.7 82 100 A N B 3 < +P 77 0D 37 -5,-0.9 -5,-2.1 1,-0.3 -1,-0.2 -0.551 67.0 10.5 -71.2 133.4 -12.3 21.6 6.3 83 101 A N T 3 S+ 0 0 17 -2,-0.3 2,-2.2 -7,-0.2 -10,-0.3 0.887 81.3 178.5 60.7 44.7 -11.4 19.8 9.6 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 123,-0.2 -0.475 35.0 114.3 -78.9 77.3 -14.9 20.3 11.0 85 103 A I + 0 0 0 -2,-2.2 -12,-2.5 -47,-0.3 2,-0.3 -0.996 37.4 179.1-150.2 142.4 -14.4 18.5 14.3 86 104 A M E -MO 37 72C 0 -49,-2.5 -49,-3.1 -2,-0.3 2,-0.4 -0.995 17.4-142.7-145.7 141.3 -14.2 19.5 18.0 87 105 A L E -MO 36 71C 0 -16,-2.8 -16,-3.6 -2,-0.3 2,-0.4 -0.863 11.9-163.1-104.1 146.1 -13.7 17.6 21.2 88 106 A I E -MO 35 70C 0 -53,-2.4 -53,-2.3 -2,-0.4 2,-0.5 -0.994 7.6-150.5-130.8 117.7 -15.6 18.5 24.4 89 107 A K E -MO 34 69C 42 -20,-2.4 -21,-3.1 -2,-0.4 -20,-1.1 -0.817 18.2-129.5 -91.9 132.9 -14.4 17.3 27.8 90 108 A L E - 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