==== 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 4AOQ . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.SCHMELZ,B.GLOTZBACH,M.REINWARTH,A.CHRISTMANN,H.KOLMAR,D.W. . 773 6 27 27 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28989.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 478 61.8 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 . 237 30.7 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 . 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 . 57 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 5.6 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 2 1 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 . 13 8 10 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 1 0 0 0 0 0 0 0 0 0 1 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 121.3 45.9 -14.1 105.8 2 25 A V B +A 171 0A 10 169,-2.8 169,-1.8 1,-0.2 123,-0.1 -0.864 360.0 6.5-103.7 133.2 43.5 -14.3 102.8 3 26 A G S S+ 0 0 42 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.736 103.0 120.4 73.6 23.2 41.4 -17.3 102.1 4 27 A G - 0 0 34 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.104 55.9-114.7-101.4-159.5 42.4 -18.9 105.4 5 28 A Y E -B 137 0B 120 132,-2.4 132,-3.5 -3,-0.1 2,-0.6 -0.927 34.9 -83.7-138.3 162.2 40.6 -20.1 108.5 6 29 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.568 36.7-153.2 -66.5 114.8 40.3 -19.3 112.2 7 30 A a - 0 0 17 128,-1.7 -1,-0.2 -2,-0.6 129,-0.1 0.904 36.3-114.3 -53.3 -48.2 43.2 -21.2 113.8 8 31 A G > - 0 0 24 127,-0.5 3,-2.2 -3,-0.1 4,-0.3 0.004 47.8 -52.6 107.2 137.8 41.6 -21.5 117.2 9 32 A A T 3 S- 0 0 48 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.127 119.3 -16.7 -51.4 118.6 42.8 -19.9 120.5 10 33 A N T 3 S+ 0 0 18 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.697 91.2 130.3 61.8 23.9 46.5 -20.6 121.1 11 34 A T S < S+ 0 0 83 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.569 77.2 47.4 -81.6 -8.9 46.6 -23.5 118.6 12 35 A V S > S+ 0 0 5 -4,-0.3 3,-2.2 87,-0.1 -1,-0.3 -0.656 74.9 171.8-125.1 70.6 49.7 -21.8 117.2 13 36 A P T 3 S+ 0 0 31 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.514 71.1 58.9 -73.4 -3.5 51.5 -21.2 120.5 14 37 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.499 81.4 106.5 -95.8 -8.6 54.8 -20.0 118.8 15 38 A Q E < -K 28 0C 4 -3,-2.2 37,-0.4 13,-0.2 36,-0.4 -0.580 49.9-176.9 -74.0 126.3 53.0 -17.2 117.0 16 39 A V E -K 27 0C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.879 22.1-131.9-121.2 157.6 53.7 -13.7 118.4 17 40 A S E -KL 26 49C 1 32,-2.2 32,-2.5 -2,-0.3 2,-0.6 -0.937 14.5-142.3-106.8 126.2 52.5 -10.2 117.6 18 41 A L E -KL 25 48C 0 7,-3.2 6,-2.6 -2,-0.5 7,-1.2 -0.794 31.2-173.0 -87.1 123.5 55.0 -7.4 117.2 19 42 A N E +KL 23 47C 6 28,-2.9 28,-3.0 -2,-0.6 4,-0.2 -0.927 38.7 168.6-128.1 139.9 53.4 -4.3 118.7 20 43 A S S S- 0 0 46 2,-1.7 2,-0.4 -2,-0.4 661,-0.1 -0.351 99.2 -45.7-134.2 54.1 54.2 -0.6 119.0 21 44 A G S S+ 0 0 49 26,-0.1 2,-0.3 663,-0.0 -2,-0.0 -0.709 139.5 28.0 108.7 -73.8 50.7 0.3 120.3 22 45 A Y S S- 0 0 116 -2,-0.4 -2,-1.7 1,-0.1 662,-0.1 -0.778 104.4 -78.2-114.7 162.1 49.0 -1.8 117.7 23 46 A H E +K 19 0C 23 -2,-0.3 660,-0.4 -4,-0.2 -4,-0.2 -0.305 50.5 159.1 -53.8 133.9 50.0 -5.0 115.8 24 47 A F E + 0 0 5 -6,-2.6 679,-0.3 1,-0.4 2,-0.3 0.502 60.7 7.9-132.2 -18.0 52.4 -4.3 112.9 25 48 A b E -K 18 0C 0 -7,-1.2 -7,-3.2 151,-0.1 -1,-0.4 -0.986 63.1-120.8-156.3 162.2 54.2 -7.6 112.3 26 49 A G E +K 17 0C 0 151,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.482 28.5 176.8 -94.4 173.9 54.2 -11.3 113.1 27 50 A G E -K 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.968 23.6-121.6-165.3 173.0 57.1 -13.3 114.6 28 51 A S E -KM 15 36C 1 8,-2.6 8,-3.0 -2,-0.3 2,-0.5 -0.987 17.4-133.6-130.3 126.9 58.0 -16.8 115.9 29 52 A L E + M 0 35C 0 -15,-2.4 74,-2.7 -2,-0.4 6,-0.2 -0.645 26.4 172.6 -75.8 123.1 59.2 -17.8 119.3 30 53 A I E - 0 0 15 4,-2.3 2,-0.3 -2,-0.5 75,-0.2 0.557 68.0 -7.6-112.2 -14.1 62.2 -20.1 118.9 31 54 A N E > S- M 0 34C 45 3,-1.2 3,-0.9 70,-0.1 -1,-0.4 -0.935 90.0 -77.7-164.0-178.8 63.2 -20.3 122.6 32 55 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.1 1,-0.3 60,-0.1 0.693 127.4 27.7 -63.6 -18.7 62.2 -18.6 125.9 33 56 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.419 110.7 70.9-121.2 -1.0 64.2 -15.4 125.1 34 57 A W E < -MN 31 89C 6 -3,-0.9 -4,-2.3 55,-0.2 -3,-1.2 -0.963 48.2-170.7-133.4 138.7 64.3 -15.1 121.3 35 58 A V E -MN 29 88C 0 53,-2.6 53,-3.2 -2,-0.4 2,-0.4 -0.961 14.3-145.3-123.4 138.2 61.9 -14.3 118.5 36 59 A V E +MN 28 87C 0 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.879 34.2 145.3-100.2 133.7 62.5 -14.7 114.7 37 60 A S E - N 0 86C 0 49,-2.8 49,-2.6 -2,-0.4 2,-0.3 -0.791 50.1 -66.1-146.5-168.1 60.9 -12.2 112.4 38 61 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.673 33.6-132.3 -90.8 145.8 61.5 -10.3 109.1 39 62 A A G > S+ 0 0 4 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.817 107.2 60.7 -65.8 -29.0 64.2 -7.7 108.8 40 63 A H G 3 S+ 0 0 19 1,-0.3 -1,-0.3 41,-0.1 639,-0.1 0.502 91.7 69.4 -79.1 -1.4 61.8 -5.2 107.2 41 64 A b G < S+ 0 0 0 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.410 75.8 130.0 -87.6 -0.0 59.8 -5.4 110.4 42 65 A Y < + 0 0 119 -3,-1.5 2,-0.3 -4,-0.1 637,-0.2 -0.285 21.3 135.1 -61.1 135.0 62.5 -3.5 112.2 43 66 A K - 0 0 52 -2,-0.0 3,-0.5 0, 0.0 2,-0.1 -0.942 51.8 -91.8-163.3 168.6 61.7 -0.5 114.4 44 67 A S S S+ 0 0 93 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.456 98.7 25.7 -81.9 155.4 62.6 0.9 117.8 45 68 A G S S+ 0 0 73 1,-0.2 -1,-0.2 -2,-0.1 2,-0.1 0.812 76.8 179.2 66.4 34.5 60.6 0.2 120.9 46 69 A I - 0 0 5 -3,-0.5 21,-2.5 -26,-0.1 2,-0.5 -0.439 15.3-157.1 -68.0 135.0 59.0 -3.1 119.9 47 70 A Q E -LO 19 66C 52 -28,-3.0 -28,-2.9 19,-0.2 2,-0.5 -0.978 10.6-143.7-109.3 129.7 56.8 -4.9 122.3 48 71 A V E -LO 18 65C 0 17,-3.2 17,-2.6 -2,-0.5 2,-0.6 -0.796 9.4-158.5 -94.6 130.0 56.4 -8.7 121.9 49 72 A R E -LO 17 64C 53 -32,-2.5 -32,-2.2 -2,-0.5 3,-0.3 -0.922 13.4-177.7-113.6 112.1 52.9 -10.1 122.6 50 73 A L E + O 0 63C 1 13,-2.5 13,-1.6 -2,-0.6 -34,-0.1 -0.625 61.2 29.2-102.5 160.8 52.8 -13.9 123.3 51 74 A G S S+ 0 0 6 -36,-0.4 10,-0.2 -38,-0.3 2,-0.2 0.726 85.5 155.6 67.5 22.7 49.9 -16.1 124.0 52 75 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.562 20.1 148.4 -85.7 142.3 47.6 -14.0 121.8 53 76 A D S S+ 0 0 12 -2,-0.2 2,-1.1 1,-0.2 -1,-0.1 0.313 79.6 30.6-123.4 -81.6 44.5 -14.9 120.0 54 77 A N S > S- 0 0 25 80,-0.2 3,-1.5 3,-0.2 80,-0.3 -0.699 75.1-160.6 -75.2 101.3 42.1 -12.0 119.8 55 78 A I T 3 S+ 0 0 33 78,-2.3 -1,-0.2 -2,-1.1 79,-0.1 0.485 84.3 53.6 -67.2 -1.0 44.6 -9.2 119.7 56 79 A N T 3 S+ 0 0 100 77,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.572 103.6 55.6-105.2 -14.0 42.0 -6.6 120.8 57 80 A V S < S- 0 0 78 -3,-1.5 2,-0.5 76,-0.1 -4,-0.2 -0.980 81.3-122.1-129.7 124.9 40.7 -8.2 124.0 58 81 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.498 33.9 172.6 -64.5 116.2 42.6 -9.4 127.1 59 82 A E - 0 0 96 -2,-0.5 -1,-0.2 -5,-0.1 -4,-0.0 0.538 49.0-109.0-107.3 -9.8 41.7 -13.1 127.3 60 83 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.212 99.7 83.5 111.5 -14.2 44.1 -14.0 130.1 61 84 A N + 0 0 63 -10,-0.2 -9,-0.1 2,-0.0 38,-0.0 0.387 66.9 114.8-100.8 5.1 46.8 -16.1 128.4 62 85 A E - 0 0 28 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.283 44.9-163.8 -76.7 156.4 48.9 -13.2 127.1 63 86 A Q E -O 50 0C 36 -13,-1.6 -13,-2.5 2,-0.1 2,-0.7 -0.984 7.2-157.0-133.2 131.4 52.4 -12.1 128.0 64 87 A F E +O 49 0C 100 -2,-0.4 2,-0.5 -15,-0.2 -15,-0.2 -0.909 21.4 169.5-110.6 107.0 53.6 -8.6 127.2 65 88 A I E -O 48 0C 13 -17,-2.6 -17,-3.2 -2,-0.7 2,-0.1 -0.968 28.5-130.4-125.9 127.6 57.4 -8.4 127.0 66 89 A S E -O 47 0C 60 -2,-0.5 25,-2.8 -19,-0.2 2,-0.4 -0.410 27.7-112.9 -69.6 144.7 59.5 -5.5 125.6 67 90 A A E -P 90 0C 24 -21,-2.5 23,-0.2 23,-0.2 3,-0.1 -0.653 26.8-174.3 -72.7 132.8 62.3 -6.3 123.1 68 91 A S E S+ 0 0 62 21,-2.9 2,-0.3 -2,-0.4 22,-0.2 0.705 75.6 21.1 -95.7 -28.9 65.7 -5.6 124.6 69 92 A K E -P 89 0C 76 20,-1.5 20,-2.8 2,-0.0 2,-0.5 -0.998 57.7-170.4-141.5 135.8 67.5 -6.3 121.4 70 93 A S E -P 88 0C 32 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.886 16.0-171.9-127.7 100.8 66.4 -6.2 117.7 71 94 A I E -P 87 0C 44 16,-3.5 16,-2.6 -2,-0.5 2,-0.2 -0.807 6.8-161.0-107.2 102.6 69.1 -7.6 115.5 72 95 A V E -P 86 0C 43 -2,-0.8 14,-0.2 14,-0.2 12,-0.1 -0.522 41.0 -92.1 -73.2 142.7 68.6 -7.4 111.7 73 96 A H > - 0 0 23 12,-2.1 3,-2.2 10,-0.3 -1,-0.1 -0.377 34.1-132.4 -55.0 129.6 70.7 -9.7 109.6 74 97 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.666 105.0 49.5 -68.2 -14.3 73.9 -7.8 108.8 75 98 A S T 3 S+ 0 0 73 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.121 77.3 142.9-106.7 18.8 73.7 -8.8 105.1 76 99 A Y < - 0 0 57 -3,-2.2 2,-0.7 9,-0.1 7,-0.2 -0.438 37.8-155.0 -61.1 124.9 70.0 -7.8 104.8 77 100 A N > - 0 0 39 5,-2.6 4,-2.4 -2,-0.2 5,-0.4 -0.893 12.5-169.1-108.8 106.7 69.5 -6.2 101.3 78 101 A S T 4 S+ 0 0 86 -2,-0.7 -1,-0.1 1,-0.2 -2,-0.0 0.604 87.1 57.3 -71.5 -10.1 66.6 -3.9 101.2 79 102 A N T 4 S+ 0 0 76 205,-0.1 209,-0.3 3,-0.1 -1,-0.2 0.874 123.6 18.0 -84.4 -42.0 66.9 -3.8 97.4 80 103 A T T 4 S- 0 0 6 -3,-0.2 -2,-0.2 2,-0.1 77,-0.2 0.541 97.2-126.1-105.5 -11.5 66.6 -7.5 96.7 81 104 A L >< + 0 0 20 -4,-2.4 3,-0.8 1,-0.3 -3,-0.2 0.560 55.2 156.7 69.5 12.6 65.0 -8.5 100.0 82 105 A N T 3 + 0 0 33 -5,-0.4 -5,-2.6 1,-0.2 -1,-0.3 -0.428 62.1 17.9 -65.3 141.9 67.8 -11.1 100.4 83 106 A N T 3 S+ 0 0 20 -7,-0.2 2,-1.9 1,-0.2 -10,-0.3 0.882 77.0 173.2 60.4 41.0 68.5 -12.1 104.0 84 107 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.551 33.2 115.1 -79.7 77.7 65.1 -10.7 105.2 85 108 A I - 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