==== 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 INHIBITOR 27-OCT-03 1R8O . COMPND 2 MOLECULE: KUNITZ TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: COPAIFERA LANGSDORFFII; . AUTHOR S.KRAUCHENCO,R.A.P.NAGEM,J.A.DA SILVA,S.MARANGONI,I.POLIKARP . 167 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 98 58.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 55 32.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 3 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 19 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0 0 0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 6 2 2 2 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 1 A R 0 0 173 0, 0.0 2,-0.7 0, 0.0 68,-0.1 0.000 360.0 360.0 360.0 149.0 4.6 21.4 29.1 2 2 A L + 0 0 12 66,-0.1 8,-0.5 117,-0.1 2,-0.3 -0.666 360.0 148.4 -83.1 115.2 8.4 20.6 29.2 3 3 A V - 0 0 25 -2,-0.7 161,-0.4 6,-0.2 2,-0.0 -0.946 43.4-109.8-136.7 163.8 9.7 19.9 32.7 4 4 A D > - 0 0 7 4,-2.8 3,-2.2 -2,-0.3 161,-0.2 -0.171 52.5 -81.8 -79.7-176.8 12.3 17.7 34.3 5 5 A T T 3 S+ 0 0 56 159,-2.3 160,-0.1 1,-0.3 -1,-0.1 0.729 132.6 51.7 -66.2 -20.9 11.6 14.6 36.4 6 6 A D T 3 S- 0 0 124 2,-0.1 -1,-0.3 0, 0.0 159,-0.1 0.194 122.1-106.3 -94.9 14.7 11.0 16.8 39.5 7 7 A G S < S+ 0 0 47 -3,-2.2 -2,-0.1 1,-0.2 -5,-0.0 0.670 76.8 131.9 73.4 17.8 8.5 19.0 37.5 8 8 A K - 0 0 141 1,-0.1 -4,-2.8 3,-0.0 -1,-0.2 -0.783 64.6 -98.3 -98.8 145.2 10.8 22.1 37.1 9 9 A P - 0 0 58 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.239 43.8-105.9 -56.2 151.7 11.3 23.8 33.8 10 10 A I - 0 0 0 -8,-0.5 58,-2.3 58,-0.4 2,-0.2 -0.668 35.2-120.6 -85.0 130.0 14.5 22.9 32.0 11 11 A E B -A 67 0A 56 -2,-0.4 2,-0.6 56,-0.3 3,-0.5 -0.428 13.6-129.9 -73.4 140.8 17.2 25.5 32.1 12 12 A N S S- 0 0 4 54,-3.1 48,-0.2 1,-0.2 3,-0.1 -0.829 88.9 -16.6 -87.7 120.2 18.7 27.1 28.9 13 13 A D S S+ 0 0 58 46,-2.9 -1,-0.2 -2,-0.6 47,-0.1 0.921 125.7 82.8 55.1 50.4 22.6 26.9 29.0 14 14 A G S S+ 0 0 22 1,-0.6 -1,-0.1 -3,-0.5 53,-0.0 -0.096 75.2 27.8-144.4-117.6 22.5 26.2 32.8 15 15 A A S S- 0 0 21 1,-0.1 -1,-0.6 -2,-0.1 44,-0.4 -0.127 75.7-115.8 -53.3 154.2 22.1 23.0 34.7 16 16 A E - 0 0 51 151,-0.1 151,-3.3 42,-0.1 2,-0.3 -0.647 30.7-163.0 -90.5 153.3 23.0 19.7 33.2 17 17 A Y E -BC 57 166B 0 40,-2.5 40,-2.8 149,-0.3 2,-0.4 -0.961 16.3-134.9-134.3 150.0 20.4 17.0 32.5 18 18 A Y E - C 0 165B 44 147,-2.8 147,-2.5 -2,-0.3 2,-0.7 -0.887 18.9-139.4 -98.0 141.6 20.3 13.3 31.8 19 19 A I E - C 0 164B 2 36,-0.4 11,-2.2 -2,-0.4 145,-0.2 -0.889 32.6-176.6-104.5 113.5 18.1 12.1 28.9 20 20 A L E - C 0 163B 4 143,-3.2 143,-2.3 -2,-0.7 2,-0.1 -0.809 28.3-109.0-120.8 148.6 16.5 8.9 30.2 21 21 A P E - C 0 162B 13 0, 0.0 141,-0.3 0, 0.0 8,-0.1 -0.448 15.3-148.8 -68.8 138.4 14.1 6.3 28.7 22 22 A S S S+ 0 0 35 139,-2.3 2,-0.1 104,-0.1 140,-0.1 0.903 81.7 71.2 -68.7 -44.2 10.6 6.3 30.0 23 23 A V S S- 0 0 89 138,-0.5 3,-0.4 3,-0.1 2,-0.2 -0.455 78.4-138.8 -75.3 143.9 10.3 2.6 29.5 24 24 A R S S+ 0 0 234 1,-0.2 4,-0.1 -2,-0.1 -2,-0.1 -0.539 79.2 40.1 -91.4 164.6 12.3 0.1 31.7 25 25 A G S S+ 0 0 61 -2,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.565 95.6 89.6 80.7 5.0 14.1 -3.0 30.5 26 26 A K S S- 0 0 131 1,-0.5 -3,-0.1 -3,-0.4 23,-0.1 -0.368 96.9 -67.8-137.0 58.3 15.3 -1.3 27.4 27 27 A G - 0 0 3 21,-0.3 -1,-0.5 19,-0.0 23,-0.1 0.048 54.2 -93.1 81.1 165.7 18.7 0.3 28.0 28 28 A G - 0 0 1 19,-3.2 25,-0.2 1,-0.3 22,-0.2 -0.043 58.5 -43.6-101.2-158.0 19.8 3.3 30.1 29 29 A G S S- 0 0 0 23,-3.3 18,-2.8 20,-0.2 -1,-0.3 -0.167 74.1 -77.5 -73.3 166.6 20.3 7.0 29.5 30 30 A L E +J 46 0C 6 -11,-2.2 25,-2.6 16,-0.2 16,-0.3 -0.355 62.7 146.6 -73.5 140.0 22.0 8.5 26.5 31 31 A V E -J 45 0C 32 14,-3.5 14,-1.7 23,-0.3 2,-0.3 -0.597 44.2 -85.2-145.4-157.0 25.8 8.4 26.3 32 32 A L E +J 44 0C 19 12,-0.2 2,-0.3 -2,-0.2 12,-0.2 -0.944 39.5 171.8-128.2 149.9 28.5 8.0 23.6 33 33 A A E -J 43 0C 19 10,-1.8 10,-2.3 -2,-0.3 9,-0.6 -0.973 37.8-101.8-149.9 158.7 30.1 4.9 22.0 34 34 A K - 0 0 104 -2,-0.3 2,-0.4 7,-0.3 5,-0.1 -0.745 40.8-163.9 -79.6 129.1 32.4 3.7 19.3 35 35 A S > - 0 0 10 -2,-0.5 3,-2.6 5,-0.3 5,-0.1 -0.958 47.4 -41.3-120.7 140.5 30.4 2.5 16.4 36 36 A G T 3 S- 0 0 39 -2,-0.4 -2,-0.0 1,-0.3 109,-0.0 -0.238 131.4 -0.4 47.4-113.5 31.6 0.4 13.5 37 37 A G T 3 S+ 0 0 78 -2,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.426 99.1 125.8 -88.0 1.7 35.0 1.6 12.4 38 38 A E < - 0 0 42 -3,-2.6 -4,-0.1 1,-0.1 5,-0.0 -0.352 37.2-174.7 -63.5 136.1 35.2 4.5 15.0 39 39 A K S S+ 0 0 195 -2,-0.1 -1,-0.1 1,-0.1 -5,-0.1 0.237 75.9 56.9-107.8 5.2 38.2 4.6 17.2 40 40 A a S S- 0 0 16 -5,-0.1 2,-1.3 -7,-0.1 -5,-0.3 -0.987 97.1-110.6-129.7 139.1 36.8 7.6 19.3 41 41 A P + 0 0 30 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.597 63.6 139.5 -74.5 96.5 33.4 7.3 21.0 42 42 A L + 0 0 32 -2,-1.3 63,-2.3 -9,-0.6 64,-0.5 0.465 35.2 95.5-116.4 -10.0 31.4 9.7 18.9 43 43 A S E S-JK 33 104C 0 -10,-2.3 -10,-1.8 61,-0.2 2,-0.4 -0.764 71.1-127.4 -95.1 131.2 28.0 8.0 18.4 44 44 A V E +J 32 0C 1 59,-2.4 108,-2.4 -2,-0.4 2,-0.3 -0.573 45.1 154.7 -75.0 125.5 25.1 8.9 20.7 45 45 A V E -JL 31 151C 4 -14,-1.7 -14,-3.5 -2,-0.4 2,-0.3 -0.969 46.9-101.3-141.2 160.1 23.6 5.6 22.1 46 46 A Q E -JL 30 150C 7 104,-2.6 104,-0.6 -2,-0.3 -16,-0.2 -0.640 51.5 -96.7 -80.2 146.8 21.7 4.6 25.1 47 47 A S - 0 0 12 -18,-2.8 -19,-3.2 -2,-0.3 -1,-0.1 -0.339 25.1-129.8 -58.0 139.8 23.8 3.0 27.8 48 48 A P S S+ 0 0 116 0, 0.0 2,-0.5 0, 0.0 -21,-0.3 0.835 92.5 75.6 -58.5 -33.0 23.7 -0.8 27.6 49 49 A S S > S- 0 0 52 1,-0.1 3,-1.4 -22,-0.1 -20,-0.2 -0.737 72.9-149.9 -90.5 126.4 22.9 -0.8 31.4 50 50 A E T 3 S+ 0 0 98 -2,-0.5 -1,-0.1 1,-0.3 -24,-0.1 0.691 97.3 61.7 -60.0 -21.9 19.4 0.1 32.4 51 51 A L T 3 S+ 0 0 157 -23,-0.1 -1,-0.3 -22,-0.0 2,-0.2 0.745 84.7 97.9 -77.1 -24.2 20.8 1.5 35.6 52 52 A S < - 0 0 46 -3,-1.4 -23,-3.3 1,-0.1 -5,-0.2 -0.414 56.3-160.5 -78.5 134.7 22.9 4.1 33.9 53 53 A N - 0 0 64 1,-0.3 -34,-0.3 -2,-0.2 -23,-0.2 0.564 38.3-147.4 -78.7 -8.9 21.9 7.7 33.6 54 54 A G - 0 0 18 -25,-0.2 -23,-0.3 -36,-0.1 -1,-0.3 -0.453 44.8 -23.9 75.0-148.1 24.5 8.0 30.7 55 55 A L - 0 0 33 -25,-2.6 -36,-0.4 -2,-0.1 -25,-0.1 -0.813 66.6-111.0-104.0 148.4 26.3 11.4 30.2 56 56 A P - 0 0 0 0, 0.0 23,-1.7 0, 0.0 24,-0.7 -0.349 33.1-161.4 -72.4 145.5 25.0 14.9 31.3 57 57 A V E -BD 17 78B 5 -40,-2.8 -40,-2.5 21,-0.2 2,-0.4 -0.911 12.1-145.9-124.0 159.5 24.0 17.4 28.6 58 58 A R E - D 0 77B 68 19,-2.4 19,-2.8 -2,-0.3 2,-0.3 -0.983 20.4-134.0-117.2 132.7 23.5 21.2 28.5 59 59 A F E - D 0 76B 0 -48,-0.5 -46,-2.9 -44,-0.4 2,-0.5 -0.686 16.9-164.7 -88.2 140.6 20.7 22.6 26.3 60 60 A K E + D 0 75B 18 15,-2.6 15,-3.0 -2,-0.3 54,-0.9 -0.893 13.1 170.4-131.1 100.2 21.7 25.6 24.1 61 61 A A - 0 0 0 -2,-0.5 4,-0.3 13,-0.2 13,-0.2 -0.930 30.6-137.8-114.5 138.8 18.9 27.6 22.6 62 62 A S S S+ 0 0 84 -2,-0.4 -1,-0.1 11,-0.4 12,-0.1 0.873 76.9 88.8 -69.9 -42.5 19.6 30.9 20.9 63 63 A P S S- 0 0 69 0, 0.0 2,-1.7 0, 0.0 -2,-0.2 -0.209 90.5-112.8 -46.8 143.3 16.7 33.0 22.3 64 64 A R + 0 0 176 2,-0.0 2,-0.4 0, 0.0 -2,-0.1 -0.673 68.1 136.1 -82.3 83.7 17.6 34.7 25.6 65 65 A S - 0 0 32 -2,-1.7 -4,-0.2 -4,-0.3 3,-0.1 -0.946 55.9-140.3-121.5 147.7 15.2 32.7 27.7 66 66 A K S S+ 0 0 153 -2,-0.4 -54,-3.1 1,-0.1 2,-0.3 0.798 89.5 37.0 -76.6 -27.5 16.2 31.3 31.0 67 67 A Y B S-A 11 0A 110 -56,-0.3 -56,-0.3 -53,-0.0 -1,-0.1 -0.948 80.2-126.3-130.7 142.5 14.3 28.1 30.4 68 68 A I - 0 0 7 -58,-2.3 -58,-0.4 -2,-0.3 2,-0.3 -0.370 23.0-161.9 -82.6 162.9 13.7 26.0 27.2 69 69 A S > - 0 0 57 -60,-0.1 3,-1.1 -2,-0.1 50,-0.4 -0.890 31.8 -80.0-134.7 169.6 10.2 25.0 25.9 70 70 A V T 3 S+ 0 0 47 -2,-0.3 50,-0.2 1,-0.2 3,-0.1 -0.370 113.7 27.0 -65.0 152.1 8.8 22.4 23.5 71 71 A G T 3 S+ 0 0 33 48,-2.4 2,-0.5 1,-0.2 -1,-0.2 0.550 89.9 127.6 74.0 7.9 9.1 23.2 19.8 72 72 A M < - 0 0 37 -3,-1.1 47,-0.4 47,-0.3 -1,-0.2 -0.873 61.6-123.6-101.0 126.7 12.1 25.5 20.4 73 73 A L + 0 0 73 -2,-0.5 -11,-0.4 45,-0.1 2,-0.3 -0.416 45.8 155.5 -66.7 138.5 15.2 24.8 18.2 74 74 A L B -E 117 0B 0 43,-2.2 43,-1.9 -13,-0.2 2,-0.3 -0.978 39.8-117.8-153.3 164.3 18.3 24.1 20.3 75 75 A G E -D 60 0B 2 -15,-3.0 -15,-2.6 -2,-0.3 2,-0.5 -0.687 22.3-141.0 -98.1 163.3 21.7 22.5 20.4 76 76 A I E -D 59 0B 1 15,-0.3 15,-2.6 -2,-0.3 2,-0.5 -0.995 12.9-162.6-128.4 116.5 22.6 19.7 22.8 77 77 A E E -DF 58 90B 30 -19,-2.8 -19,-2.4 -2,-0.5 2,-0.9 -0.928 15.7-139.8-104.1 127.2 26.1 19.8 24.3 78 78 A V E -DF 57 89B 6 11,-3.0 11,-0.6 -2,-0.5 -21,-0.2 -0.773 17.2-161.6 -85.0 109.0 27.4 16.6 25.9 79 79 A I S S+ 0 0 45 -23,-1.7 2,-0.5 -2,-0.9 -1,-0.2 0.719 77.3 41.4 -70.2 -31.4 29.2 18.0 29.0 80 80 A E S S+ 0 0 107 -24,-0.7 -1,-0.2 -3,-0.1 0, 0.0 -0.992 81.2 149.5-117.2 120.8 31.4 15.1 29.8 81 81 A S - 0 0 27 -2,-0.5 -39,-0.1 4,-0.1 6,-0.0 -0.973 49.9 -71.2-149.2 161.6 32.9 13.5 26.6 82 82 A P > - 0 0 32 0, 0.0 3,-1.7 0, 0.0 -42,-0.0 -0.120 38.9-122.9 -56.0 143.7 36.0 11.6 25.4 83 83 A E T 3 S+ 0 0 181 1,-0.3 4,-0.1 4,-0.0 -43,-0.0 0.809 113.8 58.0 -53.2 -32.9 39.2 13.6 25.2 84 84 A a T 3 S+ 0 0 72 2,-0.1 -1,-0.3 -43,-0.0 3,-0.1 0.628 88.3 93.6 -76.3 -13.0 39.3 12.5 21.5 85 85 A A S < S- 0 0 7 -3,-1.7 21,-0.1 1,-0.1 4,-0.1 -0.470 89.8 -97.2 -78.8 155.5 35.9 14.1 20.7 86 86 A P - 0 0 37 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 -0.381 55.2-103.2 -64.9 146.1 35.6 17.7 19.3 87 87 A K S S+ 0 0 119 1,-0.1 2,-0.2 2,-0.1 -4,-0.0 -0.997 106.9 37.4-129.6 136.1 34.9 20.1 22.1 88 88 A P S S- 0 0 52 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.520 94.4-141.2 -66.1 147.8 32.4 21.4 22.9 89 89 A S E -F 78 0B 1 -11,-0.6 -11,-3.0 -2,-0.2 2,-0.4 -0.737 27.2-179.0 -89.0 105.5 30.8 18.1 21.9 90 90 A M E -F 77 0B 7 -2,-0.9 17,-0.4 15,-0.3 -13,-0.2 -0.863 28.2-115.5-109.4 135.2 27.6 19.1 20.2 91 91 A W + 0 0 8 -15,-2.6 -15,-0.3 -2,-0.4 2,-0.3 -0.385 45.0 155.9 -59.8 143.9 25.0 16.6 18.8 92 92 A S E -M 104 0C 8 12,-1.9 12,-2.7 -2,-0.1 2,-0.4 -0.915 40.9-100.2-154.1 175.3 24.5 16.7 15.0 93 93 A V E -M 103 0C 31 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.867 35.3-177.4-107.4 135.7 23.3 14.3 12.4 94 94 A K E -M 102 0C 66 8,-2.5 8,-2.5 -2,-0.4 2,-0.1 -0.962 30.1-109.6-128.3 150.4 25.5 12.2 10.1 95 95 A S 0 0 102 -2,-0.3 5,-0.1 6,-0.2 0, 0.0 -0.493 360.0 360.0 -70.4 148.9 25.0 9.7 7.2 96 96 A G 0 0 27 3,-0.9 6,-0.6 -2,-0.1 -2,-0.2 -0.331 360.0 360.0 67.3 360.0 25.9 6.1 8.2 97 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 98 97 B W 0 0 238 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 146.9 23.7 2.6 3.9 99 98 B K - 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