==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 08-DEC-11 4ABI . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.SCHMELZ,M.EMPTING,M.TISCHLER,D.NASU,D.HEINZ,H.KOLMAR . 234 3 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9331.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 62.4 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 . 77 32.9 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 1.7 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 . 1 0.4 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 . 16 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.0 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 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 0 0 1 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 0.000 360.0 360.0 360.0 121.6 -18.9 5.3 -7.6 2 17 A V B +A 171 0A 9 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.862 360.0 6.8-101.8 132.6 -22.5 5.2 -6.3 3 18 A G S S+ 0 0 42 121,-0.6 -1,-0.2 -2,-0.4 169,-0.1 0.680 103.1 118.0 73.1 19.5 -23.6 7.3 -3.3 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.004 57.0-115.5 -98.6-156.3 -20.2 9.1 -3.1 5 20 A Y E -B 137 0B 108 132,-2.4 132,-2.8 -3,-0.1 2,-0.4 -0.947 34.7 -84.0-143.0 157.2 -19.2 12.7 -3.5 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.544 37.3-152.0 -62.2 120.1 -17.1 14.9 -5.8 7 22 A a - 0 0 17 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.906 35.4-115.4 -61.3 -43.6 -13.5 14.4 -4.5 8 23 A G > - 0 0 26 127,-0.5 3,-1.8 -3,-0.0 4,-0.3 0.002 48.4 -53.4 104.5 141.3 -12.2 17.8 -5.7 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.177 119.5 -11.8 -53.7 122.9 -9.6 18.3 -8.3 10 25 A N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.682 89.8 127.9 64.2 21.5 -6.3 16.4 -7.5 11 26 A T S < S+ 0 0 84 -3,-1.8 -1,-0.1 1,-0.3 -2,-0.1 0.599 77.0 46.8 -79.8 -13.0 -7.3 15.5 -4.0 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.724 74.8 173.8-123.9 75.3 -6.6 11.8 -4.7 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.594 71.7 57.2 -75.6 -7.7 -3.2 12.4 -6.5 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.521 82.0 107.9 -89.9 -9.3 -2.4 8.6 -6.8 15 30 A Q E < -L 28 0C 5 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.555 48.7-176.9 -74.5 125.7 -5.6 8.0 -8.8 16 31 A V E -L 27 0C 1 11,-2.4 11,-1.3 -2,-0.3 2,-0.4 -0.855 20.8-135.7-116.9 159.6 -5.0 7.3 -12.5 17 32 A S E -LM 26 49C 1 32,-2.4 32,-2.8 -2,-0.3 2,-0.6 -0.953 13.6-141.8-108.1 133.6 -7.3 6.6 -15.4 18 33 A L E -LM 25 48C 0 7,-3.4 6,-2.4 -2,-0.4 7,-1.0 -0.867 27.6-168.8 -93.2 125.9 -6.6 3.8 -17.8 19 34 A N E +LM 23 47C 17 28,-2.8 28,-2.4 -2,-0.6 4,-0.2 -0.940 32.5 167.7-126.0 132.7 -7.5 5.1 -21.3 20 35 A S S S- 0 0 34 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.360 96.5 -50.1-131.5 51.9 -7.9 3.3 -24.7 21 36 A G S S+ 0 0 74 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.450 140.4 35.1 85.6 3.3 -9.6 6.1 -26.5 22 37 A Y S S- 0 0 108 -4,-0.0 -2,-2.4 0, 0.0 2,-0.3 -0.887 101.1 -88.1-173.3 155.7 -12.0 6.2 -23.5 23 38 A H E +L 19 0C 19 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.586 50.2 157.5 -73.0 128.8 -11.7 5.6 -19.8 24 39 A F E + 0 0 5 -6,-2.4 207,-2.0 1,-0.4 2,-0.3 0.567 59.1 2.1-128.5 -18.3 -12.2 1.9 -19.0 25 40 A b E -L 18 0C 0 -7,-1.0 -7,-3.4 205,-0.2 -1,-0.4 -0.977 61.6-124.2-159.9 162.8 -10.5 1.3 -15.6 26 41 A G E -L 17 0C 0 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.450 23.6-177.9 -99.6-177.3 -8.7 3.0 -12.7 27 42 A G E -L 16 0C 0 -11,-1.3 -11,-2.4 -2,-0.2 2,-0.4 -0.959 22.6-116.9-168.4 173.2 -5.3 2.4 -11.2 28 43 A S E -LN 15 36C 1 8,-2.4 8,-3.0 -2,-0.3 2,-0.4 -0.994 20.2-131.2-128.5 126.7 -3.0 3.6 -8.4 29 44 A L E + N 0 35C 0 -15,-2.6 74,-2.2 -2,-0.4 6,-0.2 -0.626 27.1 173.0 -74.7 123.6 0.4 5.1 -8.8 30 45 A I E - 0 0 19 4,-2.7 2,-0.3 -2,-0.4 5,-0.2 0.547 68.2 -7.9-113.1 -13.5 2.8 3.4 -6.4 31 46 A N E > S- N 0 34C 52 3,-1.2 3,-0.7 70,-0.1 -1,-0.4 -0.926 89.8 -78.6-161.3-178.4 6.1 5.0 -7.7 32 47 A S T 3 S+ 0 0 34 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.729 128.8 28.9 -59.0 -21.6 7.1 7.3 -10.5 33 48 A Q T 3 S+ 0 0 77 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.458 110.5 70.2-116.9 -5.5 7.2 4.4 -13.0 34 49 A W E < -NO 31 89C 8 -3,-0.7 -4,-2.7 55,-0.2 -3,-1.2 -0.965 47.8-171.4-134.4 136.3 4.6 1.9 -11.8 35 50 A V E -NO 29 88C 0 53,-2.6 53,-2.9 -2,-0.4 2,-0.5 -0.944 15.4-144.0-121.5 140.0 0.8 1.6 -11.4 36 51 A V E +NO 28 87C 0 -8,-3.0 -8,-2.4 -2,-0.4 2,-0.2 -0.898 35.9 146.4-101.5 132.2 -1.3 -1.1 -9.7 37 52 A S E - O 0 86C 0 49,-2.9 49,-2.3 -2,-0.5 2,-0.3 -0.712 49.0 -69.2-142.8-167.2 -4.6 -2.0 -11.3 38 53 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.741 29.8-132.2 -94.7 143.6 -6.8 -5.1 -11.7 39 54 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.864 107.5 61.8 -57.0 -38.6 -5.8 -8.1 -13.9 40 55 A H G 3 S+ 0 0 17 1,-0.3 -1,-0.3 41,-0.1 190,-0.1 0.627 93.4 65.1 -68.8 -10.8 -9.3 -8.0 -15.5 41 56 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.404 76.7 129.5 -84.8 -0.8 -8.5 -4.5 -16.8 42 57 A Y < + 0 0 122 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.314 22.6 133.4 -59.6 137.1 -5.7 -5.9 -19.0 43 58 A K - 0 0 54 -2,-0.0 3,-0.4 3,-0.0 2,-0.1 -0.918 54.0 -93.9-165.5 163.6 -5.6 -5.0 -22.7 44 59 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.359 100.1 35.8 -68.1 158.7 -3.1 -3.8 -25.4 45 60 A G S S+ 0 0 69 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.823 73.2 171.5 72.4 32.8 -2.7 -0.1 -26.0 46 61 A I - 0 0 6 -3,-0.4 21,-2.6 21,-0.1 2,-0.5 -0.653 16.2-165.5 -81.3 130.4 -3.2 1.3 -22.5 47 62 A Q E -MP 19 66C 52 -28,-2.4 -28,-2.8 -2,-0.4 2,-0.5 -0.971 14.6-142.6-107.7 125.6 -2.5 5.0 -22.0 48 63 A V E -MP 18 65C 0 17,-3.0 17,-3.0 -2,-0.5 2,-0.6 -0.784 11.0-158.8 -89.9 130.0 -2.1 6.0 -18.3 49 64 A R E -MP 17 64C 49 -32,-2.8 -32,-2.4 -2,-0.5 3,-0.3 -0.942 13.5-177.0-114.7 112.1 -3.6 9.4 -17.5 50 65 A L E + P 0 63C 1 13,-3.1 13,-2.1 -2,-0.6 -34,-0.1 -0.641 60.8 29.8-105.4 159.8 -2.3 10.9 -14.3 51 66 A G S S+ 0 0 3 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.671 85.5 155.9 66.5 19.7 -3.2 14.2 -12.6 52 67 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.491 21.8 150.4 -82.0 142.3 -6.8 13.9 -13.9 53 68 A D S S+ 0 0 13 1,-0.4 2,-0.9 4,-0.3 -1,-0.2 0.324 80.3 32.4-120.2 -79.4 -10.0 15.5 -12.5 54 69 A N S > S- 0 0 22 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.684 73.2-163.5 -74.7 109.3 -12.4 16.1 -15.4 55 70 A I T 3 S+ 0 0 23 78,-2.7 -1,-0.2 -2,-0.9 79,-0.1 0.588 84.6 53.3 -72.9 -8.4 -11.4 13.2 -17.7 56 71 A N T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.469 105.4 56.0-104.5 -3.8 -13.2 14.8 -20.7 57 72 A V S < S- 0 0 76 -3,-1.0 2,-0.9 76,-0.2 -4,-0.3 -0.991 78.3-126.3-131.9 135.7 -11.4 18.2 -20.6 58 73 A V + 0 0 117 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.743 41.5 161.5 -77.1 108.7 -7.8 19.2 -20.6 59 74 A E - 0 0 101 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.531 53.0 -91.1-105.7 -12.6 -7.6 21.3 -17.5 60 75 A G S S+ 0 0 31 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 -0.146 102.0 63.7 103.1 149.8 -3.9 21.4 -16.7 61 76 A N S S+ 0 0 78 1,-0.3 2,-0.2 -2,-0.1 -9,-0.0 0.319 70.7 133.9 80.0 -3.3 -1.8 19.0 -14.5 62 77 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.496 35.5-169.1 -73.4 142.9 -2.5 16.0 -16.8 63 78 A Q E -P 50 0C 37 -13,-2.1 -13,-3.1 -2,-0.2 2,-0.6 -0.984 4.1-163.2-128.0 123.5 0.3 13.6 -17.7 64 79 A F E +P 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.940 17.8 170.9-104.8 120.9 -0.5 11.1 -20.4 65 80 A I E -P 48 0C 13 -17,-3.0 -17,-3.0 -2,-0.6 -2,-0.1 -0.993 29.7-122.6-135.6 128.8 2.0 8.3 -20.5 66 81 A S E -P 47 0C 58 -2,-0.4 25,-3.0 -19,-0.2 2,-0.4 -0.332 27.6-113.7 -66.2 145.8 1.9 5.0 -22.5 67 82 A A E -Q 90 0C 24 -21,-2.6 23,-0.2 23,-0.2 3,-0.1 -0.684 29.7-177.5 -72.4 129.2 2.1 1.7 -20.7 68 83 A S E S+ 0 0 67 21,-3.0 2,-0.3 -2,-0.4 22,-0.2 0.634 74.4 21.6 -99.3 -25.0 5.4 -0.0 -21.7 69 84 A K E -Q 89 0C 71 20,-1.5 20,-2.6 2,-0.0 2,-0.4 -0.990 59.6-171.4-139.6 137.0 4.7 -3.2 -19.7 70 85 A S E -Q 88 0C 36 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.923 14.4-170.0-129.0 106.1 1.3 -4.6 -18.5 71 86 A I E -Q 87 0C 37 16,-3.5 16,-2.5 -2,-0.4 2,-0.2 -0.833 4.6-164.7-110.2 99.2 2.0 -7.5 -16.1 72 87 A V E -Q 86 0C 42 -2,-0.8 14,-0.2 14,-0.2 12,-0.1 -0.551 41.6 -92.9 -74.5 140.0 -1.1 -9.6 -15.1 73 88 A H > - 0 0 25 12,-2.3 3,-2.2 10,-0.3 -1,-0.1 -0.343 32.6-130.6 -52.4 129.5 -0.5 -11.9 -12.1 74 89 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.780 107.4 48.9 -58.5 -23.9 0.6 -15.3 -13.5 75 90 A S T 3 S+ 0 0 75 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.230 78.1 137.8-102.0 15.3 -2.0 -17.0 -11.3 76 91 A Y < - 0 0 52 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.412 40.6-155.4 -58.0 125.2 -4.9 -14.7 -12.2 77 92 A N > - 0 0 66 5,-2.2 4,-2.5 -2,-0.2 5,-0.3 -0.931 6.4-161.2-108.2 111.3 -8.0 -16.8 -12.8 78 93 A S T 4 S+ 0 0 61 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.640 88.9 50.1 -67.5 -14.8 -10.5 -15.0 -15.0 79 94 A N T 4 S+ 0 0 96 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.898 124.4 24.3 -88.6 -47.2 -13.4 -17.2 -13.8 80 95 A T T 4 S- 0 0 61 2,-0.1 -2,-0.2 156,-0.0 77,-0.1 0.638 96.1-133.4 -90.3 -18.9 -13.0 -16.8 -10.0 81 96 A L >< + 0 0 3 -4,-2.5 3,-0.8 1,-0.3 -3,-0.1 0.598 48.4 157.6 68.1 15.3 -11.2 -13.5 -10.2 82 97 A N T 3 + 0 0 37 -5,-0.3 -5,-2.2 1,-0.2 -1,-0.3 -0.457 65.0 19.8 -65.3 142.2 -8.6 -14.8 -7.7 83 98 A N T 3 S+ 0 0 21 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.875 78.8 176.0 61.6 43.5 -5.3 -12.9 -8.0 84 99 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.483 33.1 116.5 -82.7 73.5 -7.0 -9.9 -9.7 85 100 A I - 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