==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 29-MAR-12 4AOR . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.SCHMELZ,B.GLOTZBACH,M.REINWARTH,A.CHRISTMANN,H.KOLMAR,D.W. . 771 6 27 27 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28589.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 483 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 240 31.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 55 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 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 0 3 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 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 . 15 9 9 15 6 3 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 3 0 0 0 3 0 0 3 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 24 A I 0 0 3 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.0 16.6 6.6 33.0 2 25 A V B +A 171 0A 10 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.855 360.0 6.6-103.0 132.7 16.0 4.1 30.1 3 26 A G S S+ 0 0 46 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.704 102.2 116.9 73.3 21.5 18.3 1.0 29.7 4 27 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.138 58.5-110.3-101.5-159.9 20.2 1.6 32.9 5 28 A Y E -B 137 0B 109 132,-2.6 132,-2.8 -2,-0.1 2,-0.4 -0.900 35.0 -85.5-135.1 159.9 20.7 -0.3 36.1 6 29 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.547 37.3-150.6 -64.2 122.7 19.6 -0.1 39.7 7 30 A a - 0 0 19 128,-1.9 -1,-0.2 -2,-0.4 129,-0.1 0.912 34.7-114.8 -60.4 -46.0 22.3 2.1 41.4 8 31 A G > - 0 0 26 127,-0.4 3,-1.8 -3,-0.1 4,-0.3 -0.054 49.3 -53.4 107.0 142.9 22.2 0.6 44.9 9 32 A A T 3 S- 0 0 47 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.232 118.5 -15.3 -56.7 123.9 21.0 2.5 47.9 10 33 A N T 3 S+ 0 0 19 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.620 90.5 129.5 58.1 20.4 22.9 5.8 48.4 11 34 A T S < S+ 0 0 84 -3,-1.8 -1,-0.1 1,-0.3 -2,-0.1 0.555 76.3 48.4 -77.2 -7.9 25.7 4.9 46.0 12 35 A V S > S+ 0 0 5 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.712 75.4 172.9-125.5 74.2 25.1 8.3 44.3 13 36 A P T 3 S+ 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.565 70.9 57.6 -75.5 -7.9 25.1 10.4 47.5 14 37 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.8 88,-0.1 2,-0.4 0.454 80.8 108.2 -93.5 -7.4 25.0 13.7 45.7 15 38 A Q E < -K 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.597 48.1-179.6 -73.4 126.9 21.8 12.9 43.9 16 39 A V E -K 27 0C 1 11,-2.4 11,-1.1 -2,-0.4 2,-0.5 -0.832 23.1-132.6-122.1 160.7 18.8 14.8 45.2 17 40 A S E -KL 26 49C 0 32,-2.3 32,-3.2 -2,-0.3 2,-0.5 -0.966 12.9-142.4-109.7 130.1 15.1 14.9 44.3 18 41 A L E -KL 25 48C 0 7,-3.2 6,-2.7 -2,-0.5 7,-1.2 -0.858 30.9-169.3 -87.6 125.3 13.3 18.2 43.8 19 42 A N E +KL 23 47C 7 28,-3.0 28,-2.7 -2,-0.5 4,-0.2 -0.914 34.4 172.2-127.0 140.8 9.8 17.7 45.2 20 43 A S S S- 0 0 51 2,-2.3 2,-1.4 -2,-0.4 26,-0.1 -0.613 96.0 -47.7-141.2 73.2 6.6 19.7 45.2 21 44 A G S S+ 0 0 56 -2,-0.1 2,-0.3 663,-0.0 -2,-0.0 -0.542 142.2 32.2 85.4 -61.4 4.3 17.1 46.8 22 45 A Y S S- 0 0 105 -2,-1.4 -2,-2.3 1,-0.0 2,-0.1 -0.829 102.6 -85.5-121.5 158.3 5.9 14.7 44.3 23 46 A H E +K 19 0C 7 -2,-0.3 660,-0.5 -4,-0.2 -4,-0.2 -0.376 49.8 158.1 -53.5 134.2 9.3 14.3 42.7 24 47 A F E + 0 0 4 -6,-2.7 679,-0.3 1,-0.4 2,-0.3 0.514 58.6 12.3-137.1 -16.0 9.6 16.4 39.5 25 48 A b E -K 18 0C 0 -7,-1.2 -7,-3.2 151,-0.1 -1,-0.4 -0.989 63.3-126.0-155.1 157.1 13.3 17.0 38.8 26 49 A G E +K 17 0C 1 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.407 26.9 176.4 -92.7 179.1 16.7 15.8 39.9 27 50 A G E -K 16 0C 0 -11,-1.1 -11,-2.4 -2,-0.1 2,-0.4 -0.964 25.2-115.3-169.6 173.4 19.6 17.8 41.1 28 51 A S E -KM 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.985 20.3-130.6-126.9 129.7 23.2 17.5 42.5 29 52 A L E + M 0 35C 0 -15,-2.8 74,-2.4 -2,-0.4 6,-0.2 -0.666 27.8 172.5 -79.3 118.9 24.4 18.5 45.9 30 53 A I E - 0 0 18 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.626 67.8 -9.7-107.7 -17.4 27.5 20.7 45.5 31 54 A N E > S- M 0 34C 45 3,-1.3 3,-0.7 70,-0.1 -1,-0.3 -0.933 89.4 -78.2-157.3-176.0 28.0 21.7 49.2 32 55 A S T 3 S+ 0 0 36 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.685 128.6 30.1 -61.4 -16.8 26.0 21.4 52.4 33 56 A Q T 3 S+ 0 0 79 60,-0.2 57,-3.3 1,-0.1 2,-0.4 0.448 109.9 68.3-120.7 -1.7 23.7 24.3 51.4 34 57 A W E < -MN 31 89C 5 -3,-0.7 -4,-2.5 55,-0.2 -3,-1.3 -0.967 48.2-169.6-135.6 140.4 23.5 24.3 47.6 35 58 A V E -MN 29 88C 0 53,-2.8 53,-3.1 -2,-0.4 2,-0.5 -0.963 14.9-143.8-125.4 137.0 22.1 22.2 44.8 36 59 A V E +MN 28 87C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.878 35.5 146.9 -95.3 131.5 22.6 22.4 41.0 37 60 A S E - N 0 86C 0 49,-2.7 49,-2.4 -2,-0.5 2,-0.3 -0.752 49.6 -67.3-145.3-168.5 19.7 21.7 38.7 38 61 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.700 32.3-130.8 -90.1 142.6 18.2 22.8 35.3 39 62 A A G > S+ 0 0 3 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.849 109.2 62.3 -55.0 -35.9 16.8 26.3 34.8 40 63 A H G 3 S+ 0 0 18 1,-0.3 -1,-0.3 41,-0.1 639,-0.1 0.605 91.5 66.0 -73.0 -6.0 13.7 24.6 33.3 41 64 A b G < S+ 0 0 0 -3,-1.7 -1,-0.3 -15,-0.1 2,-0.2 0.391 76.3 128.6 -84.9 0.5 13.0 22.9 36.7 42 65 A Y < + 0 0 71 -3,-1.9 2,-0.3 -4,-0.1 637,-0.2 -0.394 21.9 126.4 -66.7 128.4 12.3 26.4 38.2 43 66 A K - 0 0 27 -2,-0.2 3,-0.3 635,-0.1 2,-0.1 -0.926 55.8 -96.7-164.6 162.2 9.1 26.8 40.2 44 67 A S S S+ 0 0 33 289,-0.4 289,-0.1 -2,-0.3 290,-0.1 -0.440 94.7 42.6 -79.8 164.4 8.2 28.0 43.7 45 68 A G S S+ 0 0 63 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.850 73.2 168.8 75.9 34.4 7.6 25.8 46.7 46 69 A I - 0 0 7 -3,-0.3 21,-2.7 -26,-0.1 2,-0.4 -0.652 19.9-166.2 -84.7 135.6 10.5 23.3 46.2 47 70 A Q E -LO 19 66C 51 -28,-2.7 -28,-3.0 -2,-0.3 2,-0.5 -0.979 15.7-140.9-111.3 132.8 11.5 20.8 48.8 48 71 A V E -LO 18 65C 0 17,-3.3 17,-2.7 -2,-0.4 2,-0.6 -0.822 10.4-157.0 -94.5 131.9 14.9 19.1 48.3 49 72 A R E -LO 17 64C 55 -32,-3.2 -32,-2.3 -2,-0.5 3,-0.3 -0.935 13.8-176.2-112.9 115.1 15.0 15.5 49.2 50 73 A L E + O 0 63C 1 13,-2.7 13,-2.0 -2,-0.6 -34,-0.1 -0.652 61.3 28.3-104.7 157.1 18.5 14.1 50.0 51 74 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.688 82.6 154.1 68.6 18.6 19.6 10.6 50.8 52 75 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.560 18.1 153.1 -79.4 141.0 16.8 9.1 48.8 53 76 A D S S+ 0 0 13 1,-0.4 2,-0.9 4,-0.2 82,-0.2 0.406 78.3 34.0-118.4 -75.3 16.9 5.6 47.2 54 77 A N S > S- 0 0 25 80,-0.2 3,-0.8 3,-0.2 -1,-0.4 -0.741 75.6-158.8 -78.6 112.8 13.3 4.4 46.9 55 78 A I T 3 S+ 0 0 17 78,-2.7 -1,-0.2 -2,-0.9 79,-0.1 0.651 85.9 47.4 -72.1 -14.2 11.5 7.7 46.3 56 79 A N T 3 S+ 0 0 99 77,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.669 107.3 56.1 -97.5 -18.4 8.1 6.3 47.5 57 80 A V S < S- 0 0 77 -3,-0.8 2,-0.5 76,-0.1 -4,-0.2 -0.945 80.5-119.9-126.4 133.2 9.1 4.6 50.8 58 81 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.605 34.9 168.3 -76.3 122.6 10.8 5.9 53.9 59 82 A E - 0 0 94 -2,-0.5 -1,-0.2 -5,-0.1 -7,-0.0 0.559 52.4-104.3-113.5 -14.9 14.1 4.0 54.3 60 83 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.287 100.6 81.8 115.4 -8.9 15.8 6.1 57.0 61 84 A N + 0 0 62 -10,-0.3 -9,-0.1 2,-0.0 2,-0.1 0.443 64.4 118.9-106.7 6.0 18.5 8.0 55.2 62 85 A E - 0 0 24 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.344 41.7-166.8 -71.5 143.0 16.3 10.9 53.9 63 86 A Q E -O 50 0C 35 -13,-2.0 -13,-2.7 -2,-0.1 2,-0.6 -1.000 7.4-158.1-122.4 134.2 16.7 14.5 54.7 64 87 A F E +O 49 0C 99 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.913 20.1 168.3-113.8 110.9 13.8 16.8 53.7 65 88 A I E -O 48 0C 12 -17,-2.7 -17,-3.3 -2,-0.6 -2,-0.1 -0.971 30.0-127.1-130.2 128.0 14.9 20.5 53.4 66 89 A S E -O 47 0C 56 -2,-0.4 25,-2.7 -19,-0.2 26,-0.3 -0.384 27.7-114.9 -67.4 146.6 12.9 23.4 51.9 67 90 A A E -P 90 0C 24 -21,-2.7 23,-0.2 23,-0.2 3,-0.1 -0.628 26.5-174.1 -73.6 136.9 14.6 25.5 49.3 68 91 A S E S+ 0 0 60 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.685 71.6 18.5-100.8 -30.8 15.1 29.1 50.5 69 92 A K E -P 89 0C 81 20,-1.2 20,-2.4 2,-0.0 2,-0.4 -0.996 56.6-166.5-139.7 144.9 16.3 30.5 47.2 70 93 A S E -P 88 0C 34 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.991 12.7-170.5-128.9 121.0 16.1 29.4 43.5 71 94 A I E -P 87 0C 39 16,-3.5 16,-2.5 -2,-0.4 2,-0.2 -0.910 4.9-160.7-123.3 102.3 18.5 31.3 41.2 72 95 A V E -P 86 0C 39 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.572 40.4 -90.7 -75.9 144.8 18.1 30.7 37.5 73 96 A H > - 0 0 25 12,-2.4 3,-2.3 10,-0.3 -1,-0.1 -0.350 35.4-128.2 -55.7 133.6 21.1 31.6 35.3 74 97 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.651 107.2 46.2 -63.3 -17.4 20.5 35.3 34.2 75 98 A S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.167 75.8 145.0-108.7 16.7 21.0 34.4 30.6 76 99 A Y < - 0 0 60 -3,-2.3 2,-0.6 9,-0.1 7,-0.2 -0.361 34.9-158.3 -52.4 126.8 18.8 31.3 30.5 77 100 A N > - 0 0 34 5,-2.4 4,-2.3 1,-0.1 5,-0.4 -0.939 10.9-169.3-115.1 104.1 17.2 31.3 27.1 78 101 A S T 4 S+ 0 0 80 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.669 84.8 58.6 -72.1 -12.2 14.0 29.2 27.1 79 102 A N T 4 S+ 0 0 71 429,-0.1 433,-0.4 1,-0.1 -1,-0.2 0.885 123.5 18.6 -79.8 -39.9 13.8 29.3 23.3 80 103 A T T 4 S- 0 0 8 -3,-0.2 -2,-0.2 428,-0.1 77,-0.2 0.525 98.6-126.0-107.4 -10.2 17.2 27.7 22.6 81 104 A L >< + 0 0 22 -4,-2.3 3,-0.8 1,-0.3 -3,-0.2 0.517 54.7 156.1 68.0 12.7 17.7 26.1 26.1 82 105 A N T 3 + 0 0 36 -5,-0.4 -5,-2.4 1,-0.2 -1,-0.3 -0.397 62.7 17.8 -64.3 139.8 21.1 27.8 26.3 83 106 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.883 77.4 175.3 65.3 43.1 22.3 28.3 29.9 84 107 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.510 33.4 114.8 -86.0 76.9 19.9 25.7 31.3 85 108 A I - 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