==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-DEC-11 3V13 . 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) . 9442.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.2 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 . 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 . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.0 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 3 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 119.4 -13.7 15.3 -4.8 2 17 A V B +A 171 0A 10 169,-3.5 169,-2.2 1,-0.2 123,-0.1 -0.862 360.0 6.3 -99.0 131.8 -11.9 11.9 -4.6 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.695 103.7 115.8 72.1 24.6 -13.2 9.0 -6.6 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.010 56.9-117.4-101.2-155.8 -15.8 11.0 -8.4 5 20 A Y E -B 137 0B 107 132,-2.3 132,-3.0 -3,-0.1 2,-0.5 -0.912 35.6 -78.9-145.8 163.6 -16.3 12.0 -12.1 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.597 36.9-151.9 -68.6 122.0 -16.5 15.0 -14.3 7 22 A a - 0 0 19 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.900 36.9-114.2 -61.9 -43.3 -19.9 16.6 -13.8 8 23 A G > - 0 0 26 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 0.015 49.1 -54.3 105.6 138.2 -20.2 18.1 -17.3 9 24 A A T 3 S- 0 0 47 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.213 118.5 -13.3 -52.5 122.8 -20.2 21.9 -17.9 10 25 A N T 3 S+ 0 0 23 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.665 90.0 128.3 62.1 25.5 -22.9 23.7 -15.9 11 26 A T S < S+ 0 0 85 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.577 77.7 47.2 -82.1 -10.4 -24.8 20.5 -15.0 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.748 74.7 172.4-124.5 73.3 -24.7 21.7 -11.3 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.5 0, 0.0 38,-0.4 0.630 71.2 58.2 -75.6 -9.6 -25.8 25.3 -11.9 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.7 88,-0.1 2,-0.4 0.471 81.2 107.5 -85.0 -9.3 -26.2 26.2 -8.2 15 30 A Q E < -J 28 0C 3 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.625 49.4-176.0 -76.2 125.9 -22.5 25.3 -7.5 16 31 A V E -J 27 0C 0 11,-2.6 11,-1.2 -2,-0.4 2,-0.4 -0.833 20.0-134.7-116.1 161.4 -20.3 28.4 -7.0 17 32 A S E -JK 26 49C 0 32,-2.3 32,-3.0 -2,-0.3 2,-0.5 -0.955 12.5-142.0-112.0 130.9 -16.6 28.9 -6.4 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.6 -2,-0.4 7,-1.0 -0.855 26.7-166.7 -92.5 127.6 -15.3 31.2 -3.7 19 34 A N E +JK 23 47C 15 28,-2.8 28,-2.7 -2,-0.5 4,-0.2 -0.953 32.8 166.9-127.2 130.3 -12.3 33.1 -5.0 20 37 A S S S- 0 0 38 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.317 96.7 -49.8-128.4 48.1 -9.6 35.1 -3.2 21 38 A G S S+ 0 0 73 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.249 140.0 33.3 91.7 -9.8 -7.1 35.2 -6.2 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.944 102.5 -84.5-161.9 160.1 -7.6 31.5 -6.4 23 40 A H E +J 19 0C 25 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.593 51.2 156.8 -69.5 130.3 -10.4 29.0 -5.7 24 41 A F E + 0 0 30 -6,-2.6 2,-0.3 1,-0.4 151,-0.3 0.559 57.6 5.0-131.0 -16.7 -10.6 28.1 -2.0 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.983 62.6-120.8-158.6 162.5 -14.1 26.8 -1.2 26 43 A G E -J 17 0C 1 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.432 24.2-177.8 -96.4 178.4 -17.4 26.0 -2.7 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.6 -2,-0.1 2,-0.4 -0.950 22.3-120.6-166.2 169.9 -20.9 27.4 -2.1 28 45 A S E -JL 15 36C 1 8,-2.4 8,-2.9 -2,-0.3 2,-0.5 -0.992 19.8-132.3-128.1 123.7 -24.5 26.9 -3.2 29 46 A L E + L 0 35C 1 -15,-2.7 74,-2.4 -2,-0.4 6,-0.2 -0.627 27.9 171.6 -74.1 120.4 -26.7 29.6 -4.8 30 47 A I E - 0 0 20 4,-2.4 2,-0.3 -2,-0.5 75,-0.2 0.588 67.8 -7.1-109.6 -17.1 -30.1 29.7 -3.0 31 48 A N E > S- L 0 34C 54 3,-1.2 3,-0.8 70,-0.1 -1,-0.3 -0.923 90.8 -78.1-158.2-175.1 -31.5 32.8 -4.6 32 49 A S T 3 S+ 0 0 44 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.700 127.1 27.4 -66.5 -17.4 -30.3 35.5 -7.0 33 50 A Q T 3 S+ 0 0 58 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.373 110.1 70.1-123.8 5.0 -28.4 37.4 -4.2 34 51 A W E < -LM 31 89C 10 -3,-0.8 -4,-2.4 55,-0.2 -3,-1.2 -0.985 49.5-168.7-137.0 140.1 -27.4 34.8 -1.6 35 52 A V E -LM 29 88C 0 53,-2.6 53,-3.1 -2,-0.4 2,-0.5 -0.951 15.2-142.7-123.7 137.5 -25.0 31.8 -1.3 36 53 A V E +LM 28 87C 0 -8,-2.9 -8,-2.4 -2,-0.4 2,-0.2 -0.879 37.7 146.5 -96.7 129.5 -24.8 29.1 1.4 37 54 A S E - M 0 86C 0 49,-3.0 49,-2.3 -2,-0.5 2,-0.4 -0.739 48.5 -70.9-143.8-166.2 -21.3 28.0 2.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.776 27.6-134.2 -98.8 139.8 -19.3 26.8 5.4 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-1.9 1,-0.2 -1,-0.1 0.840 106.2 62.4 -51.7 -37.6 -18.4 29.1 8.3 40 57 A H G 3 S+ 0 0 55 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.651 93.7 63.6 -73.1 -10.1 -14.9 27.6 8.2 41 58 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.356 75.7 137.1 -86.6 1.0 -14.4 29.1 4.7 42 59 A Y < + 0 0 121 -3,-1.9 2,-0.3 -4,-0.1 -3,-0.0 -0.263 17.2 146.0 -57.5 131.2 -14.8 32.6 6.0 43 60 A K - 0 0 59 0, 0.0 3,-0.4 0, 0.0 2,-0.2 -0.947 46.1-110.8-150.1 156.8 -12.4 35.2 4.6 44 61 A S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.526 95.6 32.2 -83.3 159.9 -12.8 38.9 3.9 45 62 A G S S+ 0 0 74 1,-0.2 2,-0.2 -2,-0.2 -1,-0.2 0.830 78.0 174.1 69.2 35.3 -12.8 40.1 0.2 46 63 A I - 0 0 3 -3,-0.4 21,-2.8 -26,-0.1 2,-0.5 -0.551 20.3-155.8 -75.0 135.5 -14.4 37.0 -1.3 47 64 A Q E -KN 19 66C 54 -28,-2.7 -28,-2.8 19,-0.2 2,-0.5 -0.963 13.3-142.7-105.6 128.7 -15.4 37.1 -5.0 48 65 A V E -KN 18 65C 0 17,-2.8 17,-2.8 -2,-0.5 2,-0.6 -0.801 9.8-157.1 -92.7 129.4 -18.2 34.6 -5.8 49 66 A R E -KN 17 64C 51 -32,-3.0 -32,-2.3 -2,-0.5 3,-0.3 -0.927 13.8-176.0-114.1 110.6 -17.8 32.9 -9.2 50 67 A L E + N 0 63C 1 13,-3.3 13,-2.0 -2,-0.6 -34,-0.1 -0.658 61.0 27.8-102.2 156.7 -21.1 31.6 -10.7 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 -38,-0.4 -1,-0.2 0.637 84.8 156.2 67.4 20.0 -21.6 29.6 -13.9 52 70 A E + 0 0 8 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.484 21.9 150.2 -80.2 142.1 -18.2 28.0 -13.7 53 71 A D S S+ 0 0 11 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.359 80.4 32.4-118.6 -81.5 -16.9 24.8 -15.2 54 72 A N S > S- 0 0 25 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.685 72.7-163.3 -71.5 109.8 -13.2 25.2 -16.0 55 73 A I T 3 S+ 0 0 27 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.620 85.7 53.5 -75.9 -8.0 -12.2 27.5 -13.1 56 74 A N T 3 S+ 0 0 110 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.408 104.9 57.1-103.2 -0.1 -8.9 28.4 -15.0 57 75 A V S < S- 0 0 74 -3,-1.1 2,-0.9 76,-0.2 -4,-0.3 -0.997 78.1-127.4-134.2 136.6 -10.4 29.4 -18.4 58 76 A V + 0 0 119 -2,-0.4 -3,-0.1 1,-0.2 3,-0.1 -0.744 39.9 163.5 -80.4 106.6 -13.0 32.1 -19.2 59 77 A E - 0 0 100 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.559 51.8 -99.7-100.4 -16.0 -15.5 29.9 -21.1 60 78 A G S S+ 0 0 34 -3,-0.1 -1,-0.3 0, 0.0 3,-0.1 -0.094 100.2 73.5 96.6 155.0 -18.5 32.2 -21.1 61 79 A N + 0 0 70 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.128 69.1 126.9 85.1 -14.6 -21.4 31.7 -18.7 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 -11,-0.0 -1,-0.3 -0.439 38.3-170.8 -68.5 143.3 -19.4 33.0 -15.7 63 81 A Q E -N 50 0C 42 -13,-2.0 -13,-3.3 -2,-0.1 2,-0.6 -0.982 5.8-163.5-127.4 123.1 -20.6 35.7 -13.5 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.949 17.0 170.1-104.1 120.0 -18.1 37.1 -11.0 65 83 A I E -N 48 0C 13 -17,-2.8 -17,-2.8 -2,-0.6 -2,-0.1 -0.993 30.6-122.7-136.4 127.4 -19.7 39.1 -8.2 66 84 A S E -N 47 0C 56 -2,-0.4 25,-2.9 -19,-0.2 2,-0.3 -0.352 29.1-112.0 -65.1 143.2 -18.1 40.4 -5.0 67 85 A A E -O 90 0C 23 -21,-2.8 23,-0.3 23,-0.2 3,-0.1 -0.634 28.6-175.1 -66.6 131.3 -19.5 39.3 -1.6 68 86 A S E S+ 0 0 66 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.665 74.8 19.7 -96.6 -27.3 -21.0 42.4 0.1 69 87 A K E -O 89 0C 72 20,-1.5 20,-2.7 2,-0.0 2,-0.5 -0.992 58.2-168.4-141.3 137.0 -21.8 40.5 3.4 70 88 A S E -O 88 0C 38 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.971 15.8-166.3-127.5 109.0 -20.4 37.2 4.8 71 89 A I E -O 87 0C 35 16,-3.2 16,-2.6 -2,-0.5 2,-0.3 -0.861 1.9-162.7-110.0 96.9 -22.5 36.1 7.7 72 90 A V E -O 86 0C 48 -2,-0.8 14,-0.2 14,-0.3 12,-0.1 -0.588 38.4 -95.7 -74.3 136.0 -21.0 33.4 9.8 73 91 A H > - 0 0 24 12,-2.3 3,-2.1 10,-0.3 -1,-0.1 -0.287 30.4-130.8 -52.8 129.6 -23.5 31.6 12.1 74 92 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.782 107.4 47.4 -58.2 -23.6 -23.3 33.3 15.5 75 93 A S T 3 S+ 0 0 77 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.220 78.3 133.2-104.8 16.5 -22.9 29.9 17.2 76 94 A Y < - 0 0 51 -3,-2.1 2,-0.5 9,-0.1 7,-0.2 -0.462 38.2-164.4 -62.7 130.6 -20.2 28.5 14.9 77 95 A N > - 0 0 70 5,-1.7 4,-2.1 -2,-0.2 5,-0.4 -0.978 12.7-158.4-126.0 115.0 -17.5 26.9 17.0 78 96 A S T 4 S+ 0 0 90 -2,-0.5 -1,-0.1 2,-0.2 -2,-0.0 0.633 91.3 49.7 -74.6 -14.9 -14.2 26.3 15.2 79 97 A E T 4 S+ 0 0 173 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.937 122.0 29.3 -81.2 -53.6 -13.1 23.6 17.7 80 98 A T T 4 S- 0 0 63 2,-0.1 -2,-0.2 1,-0.1 77,-0.2 0.606 95.8-135.6 -80.9 -17.6 -16.3 21.5 17.7 81 99 A Y >< + 0 0 61 -4,-2.1 3,-0.7 1,-0.2 -3,-0.1 0.500 49.1 154.7 68.7 12.2 -17.3 22.3 14.1 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-1.7 1,-0.2 -1,-0.2 -0.443 62.6 13.4 -70.6 139.1 -20.9 22.8 15.2 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-2.2 1,-0.2 -10,-0.3 0.904 73.6 178.9 61.7 45.7 -22.9 25.1 13.1 84 102 A D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.463 37.1 117.7 -78.1 72.4 -20.5 25.2 10.1 85 103 A I + 0 0 0 -2,-2.2 -12,-2.3 -47,-0.3 2,-0.3 -0.997 36.3 178.3-142.8 139.8 -22.7 27.5 8.0 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-3.0 -2,-0.3 2,-0.5 -0.992 18.1-143.7-138.7 143.2 -22.2 31.0 6.5 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.2 -2,-0.3 2,-0.5 -0.926 13.3-159.6-108.2 129.4 -24.5 33.1 4.3 88 106 A I E -MO 35 70C 0 -53,-3.1 -53,-2.6 -2,-0.5 2,-0.5 -0.918 3.7-153.5-110.3 125.7 -22.9 35.3 1.6 89 107 A K E -MO 34 69C 37 -20,-2.7 -21,-3.1 -2,-0.5 -20,-1.5 -0.862 18.5-130.6 -95.5 132.4 -24.8 38.2 0.1 90 108 A L E - 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