==== 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 2ZDN . 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) . 9166.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 73 32.7 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 . 11 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.3 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 . 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 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 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 2 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 116.4 -13.6 4.4 12.4 2 17 A V B +A 171 0A 10 169,-3.1 169,-2.0 1,-0.2 123,-0.1 -0.883 360.0 6.9-104.9 127.8 -12.4 6.2 15.5 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.735 103.6 114.9 79.2 20.2 -8.8 6.1 16.5 4 19 A G - 0 0 33 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.138 57.6-114.5-104.1-153.9 -7.7 4.2 13.4 5 20 A Y E -B 137 0B 116 132,-2.3 132,-3.1 -3,-0.1 2,-0.3 -0.941 36.4 -81.9-139.4 163.3 -5.4 4.9 10.5 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.3 130,-0.2 129,-0.1 -0.485 36.6-149.6 -63.1 122.7 -5.7 5.4 6.7 7 22 A a - 0 0 17 128,-3.0 -1,-0.2 -2,-0.3 129,-0.1 0.916 35.7-117.7 -61.3 -40.9 -5.7 1.9 5.2 8 23 A G > - 0 0 25 127,-0.5 3,-2.0 4,-0.0 4,-0.3 0.111 48.7 -50.0 101.5 140.1 -4.0 2.9 2.0 9 24 A A T 3 S- 0 0 48 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.115 119.0 -16.1 -49.0 121.2 -5.6 2.5 -1.4 10 25 A N T 3 S+ 0 0 20 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.695 90.5 130.1 56.4 26.8 -7.1 -0.9 -2.1 11 26 A T S < S+ 0 0 80 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.605 77.4 47.3 -79.4 -11.0 -5.2 -2.5 0.8 12 27 A V S > S+ 0 0 5 -4,-0.3 3,-1.7 87,-0.1 -1,-0.3 -0.723 74.4 171.7-126.1 73.5 -8.6 -3.9 1.9 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.2 0, 0.0 38,-0.4 0.583 70.8 58.3 -70.9 -12.2 -9.8 -5.2 -1.5 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.467 82.7 106.8 -89.6 -10.1 -12.9 -7.1 -0.2 15 30 A Q E < -J 28 0C 5 -3,-1.7 37,-0.4 13,-0.2 36,-0.4 -0.595 50.1-176.4 -74.7 122.6 -14.3 -3.8 1.3 16 31 A V E -J 27 0C 1 11,-2.3 11,-1.0 -2,-0.4 2,-0.5 -0.810 21.2-135.8-113.7 159.9 -17.2 -2.4 -0.6 17 32 A S E -JK 26 49C 1 32,-2.8 32,-2.7 -2,-0.3 2,-0.5 -0.972 14.1-143.2-110.4 131.7 -19.3 0.8 -0.3 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-0.9 -0.832 27.1-171.0 -88.0 126.8 -23.1 0.6 -0.6 19 34 A N E +JK 23 47C 20 28,-2.7 28,-2.5 -2,-0.5 4,-0.2 -0.976 31.7 166.6-132.5 132.7 -24.3 3.7 -2.4 20 37 A S S S- 0 0 31 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.313 97.6 -41.8-135.8 52.1 -27.8 5.1 -3.1 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.165 141.4 23.4 107.0 -11.2 -26.8 8.6 -4.2 22 39 A Y S S- 0 0 128 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.926 101.4 -78.3-175.0 154.1 -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 -0.563 50.7 158.6 -67.8 131.0 -22.3 6.1 0.7 24 41 A F E + 0 0 34 -6,-2.5 2,-0.3 1,-0.5 151,-0.2 0.495 58.7 3.7-129.1 -6.2 -24.6 4.8 3.4 25 42 A b E -J 18 0C 5 -7,-0.9 -7,-3.0 151,-0.1 -1,-0.5 -0.958 62.5-116.5-171.7 156.7 -22.9 1.5 4.5 26 43 A G E +J 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.373 29.9 179.4 -91.5 173.5 -20.0 -0.9 4.1 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.3 -2,-0.1 2,-0.4 -0.950 22.5-121.1-167.1 170.1 -20.0 -4.5 2.8 28 45 A S E -JL 15 36C 0 8,-2.3 8,-3.7 -2,-0.3 2,-0.4 -0.998 17.5-133.9-132.6 127.7 -17.8 -7.4 2.1 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.9 -2,-0.4 6,-0.2 -0.615 25.4 172.6 -72.2 122.2 -17.3 -9.2 -1.3 30 47 A I E - 0 0 20 4,-2.7 2,-0.3 -2,-0.4 5,-0.2 0.588 69.1 -11.7-113.8 -10.1 -17.5 -12.9 -0.8 31 48 A N E > S- L 0 34C 50 3,-1.3 3,-0.8 70,-0.1 -1,-0.4 -0.950 87.7 -78.0-167.0-179.3 -17.4 -13.9 -4.5 32 49 A S T 3 S+ 0 0 31 -2,-0.3 62,-3.1 1,-0.3 60,-0.1 0.719 128.2 31.1 -64.1 -19.2 -17.7 -12.2 -7.9 33 50 A Q T 3 S+ 0 0 84 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.575 110.8 67.9-113.3 -5.2 -21.5 -12.0 -7.6 34 51 A W E < -LM 31 89C 0 -3,-0.8 -4,-2.7 55,-0.2 -3,-1.3 -0.940 48.2-170.3-132.2 142.5 -22.2 -11.6 -3.9 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.2 -2,-0.4 2,-0.5 -0.927 13.5-146.0-119.8 141.8 -21.8 -9.2 -1.0 36 53 A V E +LM 28 87C 0 -8,-3.7 -8,-2.3 -2,-0.4 2,-0.2 -0.913 34.0 145.0-106.1 132.2 -22.3 -9.5 2.7 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.774 49.3 -68.9-141.8-169.9 -23.6 -6.6 4.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.2 47,-0.3 47,-0.3 -0.676 30.1-132.4 -90.0 144.9 -25.8 -5.8 7.7 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.826 108.1 62.9 -59.1 -35.9 -29.6 -6.2 7.7 40 57 A H G 3 S+ 0 0 60 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.614 95.9 62.4 -69.7 -11.2 -30.0 -2.7 9.2 41 58 A b G < S+ 0 0 4 -3,-1.2 -1,-0.3 -15,-0.0 -2,-0.2 0.426 78.1 130.1 -86.4 -2.3 -28.3 -1.5 6.0 42 59 A Y < + 0 0 126 -3,-2.2 2,-0.3 -4,-0.0 -3,-0.1 -0.238 21.7 133.8 -59.6 140.5 -31.2 -2.9 3.8 43 60 A K - 0 0 61 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.894 50.6-104.6-170.8 159.6 -32.8 -0.6 1.3 44 61 A S S S+ 0 0 102 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.426 94.5 42.9 -82.5 162.4 -33.9 -0.7 -2.4 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.850 76.6 169.8 72.6 35.5 -31.9 0.9 -5.2 46 63 A I - 0 0 7 -3,-0.3 21,-2.8 21,-0.1 2,-0.5 -0.700 21.9-164.1 -87.0 130.7 -28.5 -0.1 -4.0 47 64 A Q E -KN 19 66C 48 -28,-2.5 -28,-2.7 -2,-0.4 2,-0.4 -0.963 14.9-142.3-107.6 124.6 -25.4 0.3 -6.1 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.7 -2,-0.5 2,-0.5 -0.700 12.4-160.4 -86.3 132.0 -22.3 -1.7 -4.9 49 66 A R E +KN 17 64C 50 -32,-2.7 -32,-2.8 -2,-0.4 3,-0.3 -0.952 13.3 178.1-122.7 113.5 -19.0 0.1 -5.3 50 67 A L E + N 0 63C 2 13,-2.4 13,-1.6 -2,-0.5 -34,-0.1 -0.612 59.4 35.3-104.1 162.0 -15.8 -2.0 -5.3 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.4 2,-0.2 0.658 84.4 154.0 71.4 14.9 -12.2 -1.0 -5.7 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.524 21.9 150.7 -82.6 142.1 -12.8 2.2 -3.8 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.6 4,-0.3 -1,-0.2 0.348 80.4 29.7-119.9 -83.8 -10.4 4.3 -1.8 54 72 A N S > S- 0 0 29 80,-0.2 3,-0.8 1,-0.2 -1,-0.4 -0.670 72.8-161.1 -75.1 117.2 -11.5 7.9 -1.9 55 73 A I T 3 S+ 0 0 31 78,-2.4 -1,-0.2 -2,-0.6 79,-0.1 0.534 87.3 50.9 -81.1 -3.5 -15.3 7.6 -2.2 56 74 A N T 3 S+ 0 0 121 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.394 106.5 61.3-110.5 1.9 -15.6 11.2 -3.5 57 75 A V S < S- 0 0 74 -3,-0.8 2,-0.9 76,-0.2 -4,-0.3 -0.990 76.1-133.1-131.9 132.7 -13.0 10.9 -6.2 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.713 32.1 169.3 -79.8 107.4 -12.8 8.6 -9.2 59 77 A E - 0 0 94 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.480 53.0 -98.9-105.7 -5.9 -9.2 7.2 -9.0 60 78 A G S S+ 0 0 59 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.336 103.5 76.9 110.9 -5.6 -9.4 4.5 -11.7 61 79 A N + 0 0 62 -10,-0.3 -9,-0.1 38,-0.0 38,-0.1 0.406 65.8 122.1-118.0 6.9 -9.9 1.1 -10.0 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.281 40.5-167.1 -65.8 147.1 -13.7 1.5 -9.2 63 81 A Q E -N 50 0C 42 -13,-1.6 -13,-2.4 2,-0.1 2,-0.6 -0.966 7.0-162.2-132.2 122.8 -16.4 -0.9 -10.4 64 82 A F E +N 49 0C 84 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.935 17.8 168.6-109.0 116.8 -19.9 0.4 -9.9 65 83 A I E -N 48 0C 15 -17,-2.7 -17,-3.2 -2,-0.6 2,-0.1 -0.987 28.5-127.7-138.2 129.4 -22.6 -2.4 -10.1 66 84 A S E -N 47 0C 54 -2,-0.4 25,-2.9 -19,-0.3 26,-0.4 -0.439 28.7-108.3 -72.7 152.2 -26.2 -2.3 -9.2 67 85 A A E -O 90 0C 19 -21,-2.8 23,-0.2 23,-0.2 -22,-0.1 -0.654 23.2-170.3 -77.0 129.3 -27.9 -4.8 -6.9 68 86 A S E S- 0 0 51 21,-2.7 2,-0.3 -2,-0.3 22,-0.2 0.721 72.4 -5.4 -89.9 -32.1 -30.2 -7.3 -8.6 69 87 A K E -O 89 0C 77 20,-1.1 20,-2.5 2,-0.0 2,-0.4 -0.995 55.9-150.4-158.0 160.4 -31.5 -8.5 -5.3 70 88 A S E -O 88 0C 42 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.985 5.7-165.7-133.3 143.9 -31.2 -8.3 -1.5 71 89 A I E -O 87 0C 37 16,-2.9 16,-2.5 -2,-0.4 2,-0.2 -0.895 6.8-160.7-133.0 102.9 -31.9 -11.0 1.0 72 90 A V E -O 86 0C 45 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.561 44.2 -85.5 -76.8 147.8 -32.2 -9.9 4.7 73 91 A H > - 0 0 22 12,-2.4 3,-2.1 10,-0.3 -1,-0.1 -0.235 35.8-127.2 -56.2 136.9 -31.7 -12.8 7.2 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.819 108.8 44.3 -56.3 -32.2 -35.1 -14.5 7.7 75 93 A S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.0 7,-0.1 0.149 80.1 141.3 -97.6 10.8 -34.8 -14.1 11.5 76 94 A Y < - 0 0 55 -3,-2.1 2,-0.5 9,-0.1 7,-0.2 -0.315 34.2-161.5 -59.7 138.1 -33.6 -10.5 11.5 77 95 A N B >>> -P 82 0D 64 5,-2.1 4,-2.7 1,-0.1 3,-1.0 -0.882 8.5-166.0-125.8 105.7 -35.0 -8.4 14.3 78 96 A S T 345S+ 0 0 83 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.645 86.4 60.0 -62.6 -21.2 -34.8 -4.7 13.8 79 97 A N T 345S+ 0 0 148 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.844 125.3 15.5 -76.7 -35.8 -35.6 -3.9 17.4 80 98 A T T <45S- 0 0 74 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.1 0.465 94.9-127.8-116.0 -10.9 -32.6 -5.8 18.8 81 99 A L T ><5 + 0 0 31 -4,-2.7 3,-0.8 1,-0.2 2,-0.3 0.689 49.8 160.1 59.3 26.9 -30.4 -6.2 15.7 82 100 A N B 3 < +P 77 0D 36 -5,-0.7 -5,-2.1 1,-0.3 -1,-0.2 -0.661 68.8 17.6 -70.4 130.6 -30.2 -10.0 16.3 83 101 A N T 3 S+ 0 0 16 -2,-0.3 2,-2.0 -7,-0.2 -10,-0.3 0.876 81.3 179.4 64.3 48.7 -29.2 -11.7 13.0 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.505 36.2 111.2 -83.6 73.2 -28.0 -8.4 11.6 85 103 A I + 0 0 0 -2,-2.0 -12,-2.4 -47,-0.3 2,-0.3 -0.994 36.9 174.8-147.2 145.6 -26.8 -9.8 8.2 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.7 -2,-0.3 2,-0.4 -0.991 21.3-136.2-151.6 147.2 -28.0 -9.6 4.6 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-2.9 -2,-0.3 2,-0.4 -0.897 14.5-162.8-107.3 138.9 -26.8 -10.8 1.2 88 106 A I E -MO 35 70C 0 -53,-2.2 -53,-2.6 -2,-0.4 2,-0.4 -0.996 8.7-147.5-121.4 125.5 -26.8 -8.5 -1.8 89 107 A K E -MO 34 69C 37 -20,-2.5 -21,-2.7 -2,-0.4 -20,-1.1 -0.793 15.3-129.1 -93.8 134.4 -26.5 -10.0 -5.4 90 108 A L E - 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