==== 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 03-AUG-08 2ZQ2 . 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) . 9230.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 58.7 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 . 69 30.9 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 . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 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 . 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 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 . 3 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.9 18.8 5.1 7.4 2 17 A V B +A 171 0A 11 169,-3.0 169,-2.2 1,-0.2 123,-0.1 -0.887 360.0 6.8-103.0 130.2 22.5 5.0 6.2 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.669 102.5 119.9 75.8 18.5 23.5 7.1 3.2 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.018 56.3-115.7 -97.2-158.0 20.2 8.8 3.0 5 20 A Y E -B 137 0B 101 132,-2.2 132,-2.6 -3,-0.1 2,-0.4 -0.940 34.7 -85.9-141.2 155.7 19.1 12.5 3.2 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.547 37.6-150.9 -63.8 120.6 17.0 14.6 5.5 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.887 35.1-112.9 -61.3 -44.7 13.5 14.2 4.1 8 23 A G > - 0 0 26 127,-0.5 3,-1.9 4,-0.0 4,-0.3 -0.014 49.0 -55.0 108.5 140.2 12.1 17.6 5.2 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.234 118.7 -11.9 -59.1 126.8 9.5 18.2 7.8 10 25 A N T 3 S+ 0 0 33 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.648 90.7 127.9 61.1 21.9 6.3 16.3 7.2 11 26 A T S < S+ 0 0 84 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.579 77.0 46.8 -78.9 -9.7 7.2 15.3 3.6 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.2 -0.731 74.8 172.7-125.0 70.5 6.5 11.7 4.5 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.612 71.1 57.6 -74.0 -6.5 3.1 12.2 6.2 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.464 82.3 108.1 -90.1 -9.4 2.3 8.5 6.6 15 30 A Q E < -J 28 0C 4 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.635 48.8-175.4 -75.7 127.1 5.5 7.9 8.6 16 31 A V E -J 27 0C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.818 19.5-137.4-116.2 158.9 4.9 7.2 12.3 17 32 A S E -JK 26 49C 1 32,-2.3 32,-3.1 -2,-0.3 2,-0.5 -0.962 13.2-142.9-110.5 131.3 7.3 6.7 15.2 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.8 -2,-0.5 7,-1.1 -0.868 26.2-168.1 -93.6 125.1 6.5 4.0 17.8 19 34 A N E +JK 23 47C 17 28,-2.8 28,-2.3 -2,-0.5 4,-0.2 -0.958 32.2 168.5-126.4 131.5 7.5 5.3 21.2 20 37 A S S S- 0 0 33 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.392 96.0 -50.2-128.7 50.4 7.9 3.6 24.6 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.2 1,-0.1 -2,-0.1 0.543 140.3 34.6 86.1 5.4 9.7 6.5 26.4 22 39 A Y S S- 0 0 136 -4,-0.0 -2,-2.4 0, 0.0 2,-0.3 -0.857 102.7 -85.5-176.2 153.0 12.1 6.5 23.4 23 40 A H E +J 19 0C 33 -2,-0.2 -4,-0.2 -4,-0.2 3,-0.1 -0.607 50.9 158.7 -67.8 130.2 11.8 5.9 19.6 24 41 A F E + 0 0 27 -6,-2.8 2,-0.3 1,-0.4 151,-0.3 0.541 57.4 0.0-128.5 -16.7 12.1 2.2 19.0 25 42 A b E -J 18 0C 7 -7,-1.1 -7,-2.9 151,-0.1 -1,-0.4 -0.977 60.7-121.2-160.2 163.2 10.5 1.4 15.5 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.460 25.1 179.3 -97.1-179.5 8.7 3.0 12.6 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.939 23.7-117.4-169.2 173.0 5.2 2.4 11.1 28 45 A S E -JL 15 36C 1 8,-2.2 8,-2.6 -2,-0.3 2,-0.4 -0.994 20.2-130.2-128.1 128.2 2.9 3.5 8.4 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.3 -2,-0.4 6,-0.2 -0.647 28.1 171.7 -74.7 122.4 -0.5 5.1 8.8 30 47 A I E - 0 0 20 4,-2.5 2,-0.3 -2,-0.4 5,-0.2 0.586 68.4 -8.5-112.9 -13.7 -3.0 3.3 6.5 31 48 A N E > S- L 0 34C 51 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.897 89.7 -79.4-160.2-177.0 -6.3 4.9 7.8 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.657 127.8 30.6 -65.8 -13.7 -7.2 7.2 10.6 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.401 110.0 68.0-121.4 -1.2 -7.2 4.4 13.2 34 51 A W E < -LM 31 89C 4 -3,-0.8 -4,-2.5 55,-0.2 -3,-1.3 -0.983 48.3-170.6-138.7 140.1 -4.6 1.8 11.9 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.9 -2,-0.4 2,-0.5 -0.949 15.3-143.8-122.9 139.7 -0.9 1.6 11.5 36 53 A V E +LM 28 87C 1 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.2 -0.903 36.1 145.7-101.8 130.3 1.2 -1.2 9.8 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.4 -0.719 49.6 -68.5-143.0-167.0 4.6 -2.1 11.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.765 29.0-133.1 -95.5 140.6 6.8 -5.1 11.8 39 56 A A G > S+ 0 0 2 -2,-0.4 3,-2.0 1,-0.3 -1,-0.1 0.831 107.1 63.9 -56.2 -35.6 5.9 -8.0 14.1 40 57 A H G 3 S+ 0 0 63 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.655 93.9 63.6 -71.2 -5.9 9.4 -7.9 15.6 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.467 76.2 128.0 -87.0 -3.6 8.5 -4.5 16.9 42 59 A Y < + 0 0 132 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.271 23.7 131.0 -56.2 139.5 5.8 -5.8 19.1 43 60 A K - 0 0 61 -2,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.945 55.0 -93.2-168.4 169.1 5.9 -4.8 22.8 44 61 A S S S+ 0 0 101 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.455 98.0 40.5 -80.0 160.3 3.5 -3.5 25.4 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.826 72.4 172.2 75.2 33.3 3.1 0.2 26.1 46 63 A I - 0 0 9 -3,-0.3 21,-2.7 21,-0.1 2,-0.5 -0.648 16.0-169.3 -83.3 126.9 3.2 1.6 22.6 47 64 A Q E -KN 19 66C 52 -28,-2.3 -28,-2.8 -2,-0.5 2,-0.5 -0.978 16.3-142.1-105.4 123.8 2.5 5.2 22.0 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.805 11.8-160.2 -87.3 128.7 2.1 6.1 18.2 49 66 A R E -KN 17 64C 48 -32,-3.1 -32,-2.3 -2,-0.5 3,-0.3 -0.944 12.9-178.1-115.6 114.3 3.6 9.5 17.3 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.688 60.6 31.2-106.0 156.7 2.2 11.0 14.1 51 69 A G S S+ 0 0 3 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.642 85.1 155.4 72.6 16.2 3.2 14.2 12.4 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.507 22.5 149.9 -82.6 143.5 6.7 14.0 13.6 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.2 -1,-0.2 0.384 81.2 31.7-121.8 -81.6 9.9 15.5 12.2 54 72 A N S > S- 0 0 25 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.692 72.7-164.1 -74.4 111.4 12.3 16.1 15.1 55 73 A I T 3 S+ 0 0 23 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.572 84.3 54.0 -78.4 -6.5 11.4 13.3 17.5 56 74 A N T 3 S+ 0 0 113 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.345 105.4 55.6-102.5 1.0 13.2 15.0 20.4 57 75 A V S < S- 0 0 75 -3,-1.2 2,-0.9 76,-0.2 -4,-0.2 -0.998 78.4-126.8-136.4 135.7 11.4 18.5 20.2 58 76 A V + 0 0 117 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.785 41.1 161.8 -81.1 106.0 7.8 19.4 20.2 59 77 A E - 0 0 106 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.543 52.8 -92.9-102.3 -14.6 7.6 21.5 17.0 60 78 A G S S+ 0 0 33 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.127 100.3 66.2 103.2 150.0 3.9 21.5 16.4 61 79 A N + 0 0 69 1,-0.3 2,-0.1 -2,-0.1 -9,-0.0 0.275 69.7 133.8 84.2 -5.1 1.8 19.1 14.2 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.414 36.1-168.5 -69.5 147.6 2.4 16.1 16.4 63 81 A Q E -N 50 0C 38 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.984 4.2-163.3-131.1 124.0 -0.3 13.8 17.5 64 82 A F E +N 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.949 16.9 170.4-106.3 118.8 0.5 11.3 20.3 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-3.0 -2,-0.6 2,-0.1 -0.994 29.8-124.2-134.6 125.9 -2.1 8.4 20.5 66 84 A S E -N 47 0C 57 -2,-0.4 25,-2.8 -19,-0.2 2,-0.3 -0.373 28.8-111.5 -62.5 144.9 -1.8 5.2 22.5 67 85 A A E -O 90 0C 25 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.584 29.3-176.6 -66.8 134.5 -2.1 1.9 20.8 68 86 A S E S+ 0 0 64 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.693 73.2 21.4-103.8 -22.7 -5.3 0.1 21.8 69 87 A K E -O 89 0C 73 20,-1.4 20,-2.2 2,-0.0 2,-0.4 -0.980 57.5-170.2-140.5 140.2 -4.6 -3.1 19.9 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.965 13.5-170.5-132.2 112.2 -1.3 -4.6 18.6 71 89 A I E -O 87 0C 36 16,-3.5 16,-2.4 -2,-0.4 2,-0.3 -0.886 4.1-164.0-114.2 100.6 -1.9 -7.6 16.3 72 90 A V E -O 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.586 40.4 -94.5 -77.8 141.4 1.1 -9.7 15.3 73 91 A H > - 0 0 25 12,-2.2 3,-2.2 10,-0.3 -1,-0.1 -0.347 32.5-128.6 -54.7 131.0 0.5 -11.9 12.3 74 92 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.753 107.1 48.4 -55.7 -23.8 -0.5 -15.4 13.7 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.254 78.3 137.7-102.4 10.7 2.1 -17.1 11.6 76 94 A Y < - 0 0 55 -3,-2.2 2,-0.5 9,-0.1 7,-0.2 -0.406 38.9-158.1 -60.5 131.0 5.0 -14.8 12.5 77 95 A N > - 0 0 67 5,-1.9 4,-2.3 -2,-0.1 5,-0.4 -0.971 7.4-159.9-115.8 117.3 8.2 -16.7 13.1 78 96 A S T 4 S+ 0 0 76 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.659 89.5 51.4 -76.1 -13.7 10.7 -14.8 15.2 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.893 124.4 23.4 -87.9 -41.6 13.6 -16.9 14.0 80 98 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.624 94.8-134.1 -95.5 -14.8 13.1 -16.7 10.2 81 99 A L >< + 0 0 32 -4,-2.3 3,-0.9 1,-0.3 -3,-0.2 0.593 47.0 160.0 63.3 21.0 11.1 -13.4 10.4 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-1.9 1,-0.3 -1,-0.3 -0.494 67.2 18.2 -60.8 132.0 8.6 -14.9 7.9 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.886 79.3 176.6 63.3 44.6 5.3 -12.9 8.2 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.523 33.9 116.1 -82.0 77.7 7.0 -9.9 9.8 85 103 A I - 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