==== 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 11-JAN-08 2ZFT . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.BRANDT,B.BAUM,A.HEINE,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 72 32.3 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 . 3 1.3 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 . 22 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.3 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 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 . 4 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 3 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 119.6 -13.6 4.5 12.5 2 17 A V B +A 171 0A 7 169,-3.5 169,-1.9 1,-0.2 123,-0.1 -0.848 360.0 8.5-101.7 131.1 -12.4 6.4 15.6 3 18 A G S S+ 0 0 44 121,-0.6 -1,-0.2 -2,-0.4 167,-0.1 0.712 104.4 114.5 80.6 16.9 -8.8 6.2 16.7 4 19 A G - 0 0 33 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.063 57.5-113.7-105.2-158.4 -7.7 4.3 13.6 5 20 A Y E -B 137 0B 118 132,-2.6 132,-3.4 -3,-0.1 2,-0.4 -0.937 33.2 -85.1-140.8 165.0 -5.4 5.0 10.7 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.536 35.5-154.1 -67.3 121.2 -5.5 5.5 6.9 7 22 A a - 0 0 19 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.929 34.9-117.5 -63.8 -41.1 -5.4 2.0 5.4 8 23 A G > - 0 0 26 127,-0.5 3,-1.7 -3,-0.1 4,-0.3 -0.017 47.7 -49.7 101.6 144.8 -3.9 3.1 2.1 9 24 A A T 3 S- 0 0 46 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.251 118.2 -14.3 -58.4 126.8 -5.5 2.7 -1.3 10 25 A N T 3 S+ 0 0 21 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.601 90.3 127.2 58.6 25.7 -6.9 -0.7 -2.0 11 26 A T S < S+ 0 0 85 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.547 78.0 46.9 -84.1 -6.8 -5.1 -2.5 0.9 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.694 74.3 169.9-127.4 71.9 -8.5 -3.8 2.0 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.560 70.2 59.1 -76.0 -6.0 -9.7 -5.0 -1.4 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.486 83.0 107.8 -88.6 -12.6 -12.8 -6.9 -0.1 15 30 A Q E < -J 28 0C 6 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.551 50.8-174.2 -69.7 127.4 -14.1 -3.7 1.4 16 31 A V E -J 27 0C 0 11,-2.6 11,-0.9 -2,-0.3 2,-0.5 -0.875 20.7-138.6-119.5 156.2 -17.1 -2.2 -0.5 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.4 -2,-0.3 2,-0.5 -0.952 15.7-143.0-106.9 131.1 -19.1 1.0 -0.2 18 33 A L E -JK 25 48C 0 7,-3.3 6,-2.2 -2,-0.5 7,-0.9 -0.818 25.9-169.3 -90.3 126.7 -22.9 0.7 -0.6 19 34 A N E +JK 23 47C 21 28,-2.6 28,-2.5 -2,-0.5 4,-0.2 -0.963 33.0 164.5-128.8 134.0 -24.2 3.8 -2.4 20 37 A S S S- 0 0 32 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.220 97.4 -44.5-132.6 47.5 -27.6 5.1 -3.1 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.123 140.1 25.8 110.0 -7.4 -26.6 8.6 -4.2 22 39 A Y S S- 0 0 130 -4,-0.1 -2,-2.1 0, 0.0 2,-0.3 -0.930 102.3 -80.9-170.1 156.0 -24.1 8.8 -1.3 23 40 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.597 51.9 157.6 -69.6 133.7 -22.2 6.3 0.8 24 41 A F E + 0 0 34 -6,-2.2 2,-0.3 1,-0.4 151,-0.2 0.503 58.0 9.8-130.6 -12.9 -24.5 4.9 3.5 25 42 A b E -J 18 0C 5 -7,-0.9 -7,-3.3 151,-0.1 -1,-0.4 -0.975 60.4-124.4-160.2 157.5 -22.9 1.5 4.5 26 43 A G E +J 17 0C 1 151,-3.3 12,-0.3 -2,-0.3 2,-0.3 -0.414 29.5 176.4 -92.3 177.1 -19.9 -0.8 4.2 27 44 A G E -J 16 0C 0 -11,-0.9 -11,-2.6 -2,-0.2 2,-0.4 -0.933 25.2-115.7-171.4 170.4 -20.0 -4.4 2.9 28 45 A S E -JL 15 36C 0 8,-2.5 8,-3.3 -2,-0.3 2,-0.5 -0.991 18.1-134.1-126.4 126.4 -17.7 -7.4 2.1 29 46 A L E + L 0 35C 1 -15,-2.4 74,-2.3 -2,-0.4 6,-0.2 -0.696 26.0 173.2 -75.8 123.5 -17.2 -9.0 -1.3 30 47 A I E - 0 0 18 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.522 67.2 -12.3-112.1 -10.1 -17.4 -12.8 -0.8 31 48 A N E > S- L 0 34C 47 3,-1.2 3,-0.9 70,-0.1 -1,-0.3 -0.950 89.0 -75.0-168.2-179.0 -17.2 -13.8 -4.5 32 49 A S T 3 S+ 0 0 30 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.717 128.1 28.9 -61.3 -19.7 -17.6 -12.1 -7.9 33 50 A Q T 3 S+ 0 0 80 60,-0.2 57,-2.3 1,-0.1 2,-0.4 0.456 110.6 67.9-119.8 1.0 -21.4 -11.8 -7.6 34 51 A W E < -LM 31 89C 6 -3,-0.9 -4,-2.5 55,-0.2 -3,-1.2 -0.975 48.0-170.1-137.8 142.0 -22.2 -11.4 -3.9 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.1 -2,-0.4 2,-0.4 -0.924 13.2-146.5-121.1 140.5 -21.7 -9.0 -1.0 36 53 A V E +LM 28 87C 0 -8,-3.3 -8,-2.5 -2,-0.4 2,-0.2 -0.946 32.0 147.8-105.2 136.3 -22.3 -9.4 2.7 37 54 A S E - M 0 86C 0 49,-2.4 49,-2.4 -2,-0.4 2,-0.3 -0.739 50.6 -70.5-140.2-169.8 -23.5 -6.4 4.8 38 55 A A > - 0 0 0 -12,-0.3 3,-1.5 47,-0.3 47,-0.3 -0.663 34.6-129.0 -84.0 143.2 -25.7 -5.7 7.9 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.799 108.5 67.0 -63.1 -27.7 -29.4 -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 0.594 92.8 62.8 -71.1 -10.0 -29.9 -2.7 9.1 41 58 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.365 77.0 129.1 -86.5 -2.1 -28.2 -1.4 5.8 42 59 A Y < + 0 0 133 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.279 22.9 135.6 -60.2 139.9 -31.1 -2.8 3.7 43 60 A K - 0 0 60 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.935 51.4-102.6-167.2 165.0 -32.7 -0.4 1.3 44 61 A S S S+ 0 0 95 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.549 95.4 39.0 -87.7 161.4 -33.8 -0.5 -2.4 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.844 75.4 169.7 72.3 36.8 -31.8 1.0 -5.2 46 63 A I - 0 0 6 -3,-0.3 21,-2.4 21,-0.1 2,-0.5 -0.651 20.6-163.2 -84.5 137.9 -28.3 0.0 -4.0 47 64 A Q E -KN 19 66C 50 -28,-2.5 -28,-2.6 -2,-0.3 2,-0.4 -0.992 16.7-138.1-114.8 126.3 -25.2 0.4 -6.1 48 65 A V E -KN 18 65C 0 17,-3.4 17,-2.8 -2,-0.5 2,-0.6 -0.692 13.5-159.1 -87.9 130.8 -22.2 -1.6 -5.0 49 66 A R E -KN 17 64C 51 -32,-2.4 -32,-2.4 -2,-0.4 3,-0.3 -0.961 13.3-176.6-116.6 110.2 -18.9 0.3 -5.3 50 67 A L E + N 0 63C 1 13,-2.6 13,-1.8 -2,-0.6 -34,-0.1 -0.638 60.1 27.6-101.1 156.1 -15.7 -1.8 -5.4 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.715 83.8 158.2 68.1 23.4 -12.0 -0.9 -5.5 52 70 A E + 0 0 9 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.601 21.0 152.1 -81.8 139.4 -12.7 2.4 -3.7 53 71 A D S S+ 0 0 15 1,-0.5 2,-0.7 4,-0.3 -1,-0.2 0.351 80.4 29.1-119.4 -82.7 -10.3 4.4 -1.7 54 72 A N S > S- 0 0 30 80,-0.2 3,-1.0 1,-0.2 -1,-0.5 -0.677 74.4-160.4 -73.8 118.1 -11.4 8.1 -1.8 55 73 A I T 3 S+ 0 0 28 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.571 87.5 51.8 -77.8 -4.2 -15.2 7.6 -2.1 56 74 A N T 3 S+ 0 0 118 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.406 105.7 58.9-109.3 1.2 -15.5 11.2 -3.4 57 75 A V S < S- 0 0 74 -3,-1.0 2,-0.8 76,-0.2 -4,-0.3 -0.998 77.0-130.8-132.6 133.4 -12.9 11.0 -6.2 58 76 A V + 0 0 110 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.757 32.9 171.0 -83.7 111.6 -12.7 8.6 -9.2 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.628 52.2 -98.3-106.4 -14.7 -9.1 7.4 -8.9 60 78 A G S S+ 0 0 57 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.369 103.5 76.5 118.4 -2.5 -9.2 4.7 -11.5 61 79 A N + 0 0 66 -10,-0.3 -9,-0.1 38,-0.0 38,-0.1 0.397 66.5 121.4-117.2 7.6 -9.7 1.3 -9.9 62 80 A E - 0 0 36 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.214 40.6-166.4 -67.7 154.5 -13.4 1.5 -9.1 63 81 A Q E -N 50 0C 40 -13,-1.8 -13,-2.6 2,-0.0 2,-0.6 -0.948 6.7-163.6-133.1 120.5 -16.2 -0.8 -10.3 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.930 16.9 170.0-105.0 120.6 -19.8 0.5 -9.8 65 83 A I E -N 48 0C 15 -17,-2.8 -17,-3.4 -2,-0.6 2,-0.1 -0.992 28.8-127.6-136.3 127.3 -22.4 -2.3 -10.1 66 84 A S E -N 47 0C 57 -2,-0.4 25,-3.5 -19,-0.3 26,-0.4 -0.462 28.5-112.7 -70.4 146.4 -26.1 -2.2 -9.3 67 85 A A E -O 90 0C 20 -21,-2.4 23,-0.3 23,-0.3 -22,-0.1 -0.579 21.5-168.0 -74.8 137.8 -27.6 -4.8 -7.0 68 86 A S E S+ 0 0 56 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.646 72.4 2.8 -97.8 -26.0 -30.1 -7.1 -8.6 69 87 A K E -O 89 0C 77 20,-1.0 20,-2.9 2,-0.0 -1,-0.4 -0.974 56.8-154.6-158.6 153.0 -31.4 -8.6 -5.4 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.969 7.2-166.0-129.4 143.6 -31.1 -8.2 -1.6 71 89 A I E -O 87 0C 38 16,-3.3 16,-2.7 -2,-0.3 2,-0.3 -0.892 5.4-160.5-136.8 106.2 -31.8 -10.9 1.0 72 90 A V E -O 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.605 42.4 -88.0 -79.2 144.2 -32.1 -9.9 4.6 73 91 A H > - 0 0 21 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.228 36.5-126.6 -52.2 135.1 -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 0.812 108.3 44.0 -60.7 -30.3 -35.1 -14.4 7.6 75 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.172 79.6 141.3 -96.2 13.3 -34.8 -14.0 11.4 76 94 A Y < - 0 0 57 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.398 33.6-163.6 -56.6 130.7 -33.5 -10.4 11.4 77 95 A N B >> -P 82 0D 65 5,-2.1 4,-2.0 1,-0.1 5,-0.5 -0.973 7.9-162.5-119.0 113.0 -35.0 -8.4 14.2 78 96 A S T 45S+ 0 0 79 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.662 86.5 56.5 -71.7 -14.9 -34.6 -4.6 13.8 79 97 A N T 45S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.895 124.6 19.5 -83.8 -39.7 -35.3 -3.8 17.4 80 98 A T T 45S- 0 0 73 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.508 96.5-131.0-101.5 -13.8 -32.7 -6.0 19.0 81 99 A L T ><5 + 0 0 33 -4,-2.0 3,-0.9 1,-0.2 2,-0.2 0.669 46.8 162.6 58.6 25.4 -30.5 -6.3 15.8 82 100 A N B 3 < +P 77 0D 36 -5,-0.5 -5,-2.1 1,-0.2 -1,-0.2 -0.558 68.2 14.8 -67.9 138.9 -30.4 -10.1 16.4 83 101 A N T 3 S- 0 0 16 -7,-0.2 2,-1.9 -2,-0.2 -10,-0.3 0.883 80.4-179.9 59.5 47.7 -29.2 -11.7 13.0 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.518 35.6 109.7 -83.5 78.9 -28.0 -8.4 11.6 85 103 A I + 0 0 0 -2,-1.9 -12,-2.3 -47,-0.3 2,-0.3 -0.991 37.1 177.3-152.3 141.4 -26.8 -9.7 8.2 86 104 A M E -MO 37 72C 0 -49,-2.4 -49,-2.4 -2,-0.3 2,-0.4 -0.972 19.9-136.7-143.3 159.9 -27.9 -9.5 4.6 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-3.3 -2,-0.3 2,-0.4 -0.952 14.8-164.0-117.8 139.8 -26.7 -10.6 1.2 88 106 A I E -MO 35 70C 0 -53,-2.1 -53,-2.6 -2,-0.4 2,-0.4 -0.995 8.7-147.1-124.9 126.3 -26.7 -8.4 -1.9 89 107 A K E -MO 34 69C 35 -20,-2.9 -21,-2.8 -2,-0.4 -20,-1.0 -0.834 16.2-128.0-100.0 137.0 -26.3 -9.8 -5.5 90 108 A L E - 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