==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-NOV-07 2ZDL . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.BAUM,T.BRANDT,A.HEINE,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9093.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 61.9 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 . 74 33.2 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 1.8 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 . 13 5.8 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 . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0 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 . 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 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.5 -13.8 4.5 12.5 2 17 A V B +A 171 0A 7 169,-3.2 169,-2.2 1,-0.2 123,-0.1 -0.885 360.0 7.3-104.3 130.5 -12.6 6.3 15.7 3 18 A G S S+ 0 0 39 121,-0.5 -1,-0.2 -2,-0.4 167,-0.1 0.657 104.5 116.1 78.5 13.6 -9.0 6.1 16.9 4 19 A G - 0 0 30 -3,-0.3 2,-0.3 167,-0.2 134,-0.2 -0.073 57.5-112.9-100.4-158.0 -7.9 4.3 13.7 5 20 A Y E -B 137 0B 100 132,-2.1 132,-2.9 -3,-0.1 2,-0.4 -0.962 34.4 -86.7-138.7 154.0 -5.6 5.0 10.8 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.425 36.8-151.6 -58.9 117.0 -5.7 5.5 7.1 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 2,-0.1 0.940 34.8-116.5 -57.4 -49.2 -5.6 2.0 5.7 8 23 A G > - 0 0 26 127,-0.5 3,-1.6 -3,-0.0 4,-0.2 -0.108 48.2 -50.7 110.8 147.5 -3.9 3.0 2.4 9 24 A A T 3 S- 0 0 47 1,-0.3 44,-0.1 -2,-0.1 43,-0.0 -0.256 117.6 -15.4 -58.9 125.7 -5.5 2.7 -1.0 10 25 A N T 3 S+ 0 0 18 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.677 90.5 127.6 57.5 24.9 -6.9 -0.8 -1.8 11 26 A T S < S+ 0 0 84 -3,-1.6 -1,-0.1 1,-0.3 -2,-0.1 0.511 76.6 49.8 -83.1 -5.6 -5.1 -2.5 1.1 12 27 A V S > S+ 0 0 5 -4,-0.2 3,-1.9 87,-0.1 -1,-0.3 -0.702 73.9 171.0-126.8 70.0 -8.5 -3.8 2.1 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.671 71.0 56.6 -68.0 -15.6 -9.6 -5.2 -1.2 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.6 88,-0.1 2,-0.4 0.514 83.3 108.9 -86.8 -7.9 -12.8 -7.0 0.0 15 30 A Q E < -J 28 0C 5 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.587 49.7-174.1 -73.1 123.8 -14.1 -3.7 1.5 16 31 A V E -J 27 0C 1 11,-2.5 11,-1.0 -2,-0.4 2,-0.4 -0.810 20.1-138.1-114.7 158.8 -17.1 -2.3 -0.5 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.8 -2,-0.3 2,-0.5 -0.966 14.8-143.2-107.5 131.7 -19.1 0.9 -0.2 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.8 -2,-0.4 7,-0.8 -0.866 24.4-169.2 -94.6 126.1 -22.9 0.7 -0.6 19 34 A N E +JK 23 47C 21 28,-2.9 28,-2.2 -2,-0.5 4,-0.2 -0.940 30.9 166.5-124.1 132.7 -24.2 3.7 -2.4 20 37 A S S S- 0 0 32 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.207 98.1 -45.5-129.9 42.9 -27.7 5.0 -3.0 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.244 141.0 27.4 108.7 -8.0 -26.7 8.4 -4.2 22 39 A Y S S- 0 0 136 -4,-0.1 -2,-2.3 0, 0.0 2,-0.3 -0.910 103.2 -79.4-170.3 154.7 -24.2 8.6 -1.4 23 40 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.526 52.2 159.5 -64.1 130.0 -22.2 6.1 0.8 24 41 A F E - 0 0 31 -6,-2.8 2,-0.3 1,-0.5 151,-0.2 0.553 58.0 -0.0-130.1 -10.2 -24.5 4.8 3.4 25 42 A b E -J 18 0C 5 -7,-0.8 -7,-3.2 151,-0.1 -1,-0.5 -0.954 62.7-117.7-167.8 157.7 -22.9 1.5 4.6 26 43 A G E +J 17 0C 1 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.383 28.6 179.3 -91.3 179.5 -20.0 -0.9 4.1 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.5 -2,-0.1 2,-0.4 -0.952 23.8-118.4-164.9 175.6 -19.9 -4.5 3.0 28 45 A S E -JL 15 36C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.4 -0.991 20.2-131.9-128.8 122.8 -17.6 -7.4 2.2 29 46 A L E + L 0 35C 1 -15,-2.6 74,-2.4 -2,-0.4 6,-0.2 -0.604 25.9 174.5 -71.5 124.7 -17.1 -9.1 -1.2 30 47 A I E - 0 0 19 4,-2.7 2,-0.3 -2,-0.4 5,-0.2 0.610 67.4 -11.8-111.1 -11.9 -17.3 -12.8 -0.7 31 48 A N E > S- L 0 34C 48 3,-1.2 3,-0.9 70,-0.1 -1,-0.4 -0.947 88.2 -77.9-166.4-178.4 -17.2 -13.9 -4.3 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-2.9 1,-0.3 60,-0.1 0.722 128.4 32.3 -66.5 -12.6 -17.5 -12.2 -7.7 33 50 A Q T 3 S+ 0 0 88 60,-0.2 57,-2.4 1,-0.1 2,-0.4 0.556 110.1 65.1-116.6 -5.0 -21.2 -12.0 -7.5 34 51 A W E < -LM 31 89C 0 -3,-0.9 -4,-2.7 55,-0.2 -3,-1.2 -0.959 48.3-168.7-135.7 142.9 -22.1 -11.6 -3.8 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.5 -2,-0.4 2,-0.5 -0.945 14.0-145.2-121.1 142.8 -21.6 -9.1 -0.9 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.2 -0.944 34.0 147.5-107.1 131.2 -22.2 -9.6 2.8 37 54 A S E - M 0 86C 0 49,-2.4 49,-2.6 -2,-0.5 2,-0.3 -0.755 49.3 -72.6-140.3-173.3 -23.5 -6.6 4.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.655 31.5-129.9 -89.7 146.3 -25.8 -5.8 7.8 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.852 108.6 64.3 -61.2 -32.6 -29.5 -6.2 7.6 40 57 A H G 3 S+ 0 0 60 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.630 93.2 63.6 -72.0 -6.7 -29.9 -2.7 9.0 41 58 A b G < S+ 0 0 2 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.460 78.5 131.3 -87.7 -5.1 -28.2 -1.5 5.8 42 59 A Y < + 0 0 120 -3,-2.1 2,-0.3 -4,-0.2 -3,-0.1 -0.176 18.0 127.9 -50.2 133.3 -31.2 -2.8 3.8 43 60 A K - 0 0 65 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.934 52.5-110.7-163.5 170.7 -32.8 -0.5 1.2 44 61 A S S S+ 0 0 94 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.605 91.6 54.2-100.2 172.8 -33.5 -0.9 -2.5 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.867 75.2 168.3 80.9 27.7 -31.7 1.0 -5.2 46 63 A I - 0 0 9 -3,-0.3 21,-2.7 -26,-0.1 2,-0.4 -0.675 22.8-166.3 -87.4 135.3 -28.3 -0.2 -4.0 47 64 A Q E -KN 19 66C 45 -28,-2.2 -28,-2.9 -2,-0.4 2,-0.5 -0.981 16.5-140.6-114.2 128.5 -25.1 0.3 -6.1 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.9 -2,-0.4 2,-0.6 -0.768 12.5-158.3 -92.9 127.8 -22.1 -1.7 -4.9 49 66 A R E +KN 17 64C 52 -32,-2.8 -32,-2.4 -2,-0.5 3,-0.3 -0.929 14.3 179.9-114.6 112.3 -18.8 0.2 -5.2 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.4 -2,-0.6 -34,-0.1 -0.655 59.3 33.4-106.2 159.4 -15.7 -1.9 -5.3 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.3 -38,-0.3 10,-0.3 0.748 84.4 156.9 69.3 25.2 -12.0 -0.9 -5.6 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.615 22.6 147.4 -91.6 142.4 -12.6 2.2 -3.5 53 71 A D S S+ 0 0 16 1,-0.4 2,-0.8 -2,-0.3 -1,-0.1 0.298 82.1 29.5-121.2 -84.5 -10.2 4.3 -1.4 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.641 73.6-161.7 -74.5 114.9 -11.4 7.9 -1.6 55 73 A I T 3 S+ 0 0 28 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.555 86.4 52.8 -79.0 -1.7 -15.1 7.5 -2.0 56 74 A N T 3 S+ 0 0 120 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.468 105.7 58.1-107.1 -1.9 -15.5 11.1 -3.3 57 75 A V S < S- 0 0 73 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.991 77.6-131.3-128.2 132.8 -12.8 10.9 -6.0 58 76 A V + 0 0 107 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.773 31.0 171.7 -82.1 111.5 -12.6 8.5 -9.0 59 77 A E - 0 0 95 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.469 52.5-103.4-102.6 -10.0 -9.0 7.3 -8.7 60 78 A G S S+ 0 0 56 -3,-0.1 -2,-0.1 -9,-0.0 -8,-0.1 0.272 102.1 82.7 109.2 -8.8 -9.4 4.6 -11.4 61 79 A N + 0 0 63 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.338 65.8 121.4-105.9 12.1 -9.6 1.2 -9.7 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.362 42.3-166.3 -74.6 149.0 -13.3 1.5 -9.0 63 81 A Q E -N 50 0C 42 -13,-2.4 -13,-3.0 -2,-0.1 2,-0.6 -0.975 5.9-164.9-126.1 122.4 -16.1 -0.9 -10.1 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.920 16.7 170.2-106.1 118.7 -19.6 0.4 -9.7 65 83 A I E -N 48 0C 14 -17,-2.9 -17,-3.3 -2,-0.6 2,-0.1 -0.977 28.7-127.3-134.5 125.6 -22.2 -2.4 -10.1 66 84 A S E -N 47 0C 61 -2,-0.4 25,-3.4 -19,-0.2 26,-0.4 -0.425 28.1-112.7 -69.1 148.6 -25.9 -2.3 -9.4 67 85 A A E -O 90 0C 22 -21,-2.7 23,-0.3 23,-0.2 -22,-0.1 -0.595 20.3-167.1 -76.0 136.8 -27.5 -4.8 -7.1 68 86 A S E S- 0 0 52 21,-2.7 2,-0.3 1,-0.3 22,-0.2 0.700 72.7 -5.2 -91.8 -30.1 -29.9 -7.3 -8.7 69 87 A K E -O 89 0C 79 20,-1.1 20,-2.5 -23,-0.0 2,-0.4 -0.995 56.0-150.6-159.5 158.8 -31.3 -8.5 -5.4 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.978 7.9-162.5-132.4 149.4 -31.0 -8.3 -1.6 71 89 A I E -O 87 0C 37 16,-2.8 16,-2.3 -2,-0.4 2,-0.3 -0.908 5.4-158.0-137.6 108.6 -31.8 -10.9 0.9 72 90 A V E -O 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.628 40.9 -91.2 -83.6 141.3 -32.2 -10.0 4.6 73 91 A H > - 0 0 21 12,-2.2 3,-1.7 -2,-0.3 -1,-0.1 -0.242 34.8-127.2 -50.0 134.0 -31.7 -12.8 7.1 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.769 107.6 44.4 -60.8 -25.3 -35.2 -14.4 7.7 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.216 78.4 139.7-104.2 6.1 -34.8 -14.0 11.4 76 94 A Y < - 0 0 54 -3,-1.7 2,-0.6 9,-0.1 7,-0.2 -0.334 36.1-160.8 -55.7 128.8 -33.5 -10.4 11.5 77 95 A N B >> -P 82 0D 69 5,-2.5 4,-2.2 1,-0.1 5,-0.7 -0.944 7.3-165.0-115.5 111.0 -35.1 -8.5 14.3 78 96 A S T 45S+ 0 0 81 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.665 85.6 60.0 -73.9 -13.7 -34.8 -4.8 13.7 79 97 A N T 45S+ 0 0 152 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.890 125.2 16.0 -78.5 -37.1 -35.7 -3.9 17.3 80 98 A T T 45S- 0 0 74 -3,-0.4 -2,-0.2 2,-0.1 -1,-0.1 0.512 97.2-127.0-112.9 -10.2 -32.8 -5.9 18.8 81 99 A L T ><5 + 0 0 32 -4,-2.2 3,-0.7 1,-0.2 2,-0.2 0.689 49.2 162.1 59.7 28.5 -30.6 -6.3 15.7 82 100 A N B 3 < +P 77 0D 36 -5,-0.7 -5,-2.5 1,-0.3 -1,-0.2 -0.642 68.3 16.8 -71.6 134.0 -30.4 -10.0 16.2 83 101 A N T 3 S- 0 0 16 -2,-0.2 2,-2.0 -7,-0.2 -1,-0.3 0.898 81.5-179.0 62.1 52.0 -29.3 -11.7 13.0 84 102 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.504 37.0 108.8 -84.8 77.0 -28.0 -8.5 11.6 85 103 A I + 0 0 0 -2,-2.0 -12,-2.2 -47,-0.3 2,-0.3 -0.999 36.9 173.6-151.3 144.1 -26.9 -9.8 8.2 86 104 A M E -MO 37 72C 0 -49,-2.6 -49,-2.4 -2,-0.3 2,-0.4 -0.981 22.0-132.6-148.7 160.8 -27.9 -9.6 4.6 87 105 A L E -MO 36 71C 0 -16,-2.3 -16,-2.8 -2,-0.3 2,-0.4 -0.926 14.4-162.0-118.1 141.6 -26.6 -10.7 1.2 88 106 A I E -MO 35 70C 0 -53,-2.5 -53,-2.7 -2,-0.4 2,-0.4 -0.993 7.0-150.4-126.4 126.3 -26.5 -8.5 -1.9 89 107 A K E -MO 34 69C 40 -20,-2.5 -21,-2.7 -2,-0.4 -20,-1.1 -0.860 15.7-130.1-100.3 136.0 -26.1 -9.9 -5.4 90 108 A L E - 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