==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PLANT PROTEIN 16-JUN-03 1PP3 . COMPND 2 MOLECULE: THAUMATIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: THAUMATOCOCCUS DANIELLII; . AUTHOR C.CHARRON,R.GIEGE,B.LORBER . 414 2 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19017.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 57.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 27.5 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 . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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-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 . 31 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 2 2 0 0 0 2 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 1 0 0 2 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 0 5 4 7 2 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 . 2 2 0 2 0 2 0 0 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 A 0 0 23 0, 0.0 40,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 152.7 83.9 53.2 -12.8 2 2 A T E -A 40 0A 56 38,-0.2 197,-2.4 195,-0.1 2,-0.5 -0.877 360.0-166.9-110.2 138.7 87.5 52.0 -12.4 3 3 A F E -Ab 39 199A 0 36,-2.6 36,-2.7 -2,-0.4 2,-0.6 -0.969 8.4-156.6-124.2 112.4 90.1 53.8 -10.2 4 4 A E E -Ab 38 200A 50 195,-2.6 197,-2.9 -2,-0.5 2,-0.6 -0.806 7.8-162.0 -90.4 123.2 93.7 52.7 -10.7 5 5 A I E -Ab 37 201A 0 32,-3.1 32,-2.6 -2,-0.6 2,-0.5 -0.932 10.3-174.8-109.7 116.6 95.8 53.4 -7.6 6 6 A V E -Ab 36 202A 4 195,-2.7 197,-2.7 -2,-0.6 2,-0.8 -0.947 17.2-150.1-119.0 127.7 99.6 53.4 -8.3 7 7 A N E + b 0 203A 0 28,-2.7 27,-2.6 -2,-0.5 28,-0.4 -0.818 25.1 162.6 -96.7 106.5 102.3 53.8 -5.7 8 8 A R + 0 0 138 195,-2.2 196,-0.1 -2,-0.8 -1,-0.1 0.327 40.6 115.1-102.2 7.8 105.4 55.5 -7.2 9 9 A a S S- 0 0 2 2,-0.2 25,-0.3 1,-0.1 4,-0.1 -0.299 74.9-125.1 -73.3 159.7 106.8 56.4 -3.9 10 10 A S S S+ 0 0 110 23,-0.1 2,-0.2 2,-0.1 23,-0.2 0.688 94.5 62.4 -78.6 -16.6 110.2 54.8 -2.8 11 11 A Y S S- 0 0 92 21,-0.1 -2,-0.2 1,-0.1 2,-0.1 -0.683 96.0 -96.1-108.2 159.8 108.4 53.5 0.3 12 12 A T - 0 0 45 -2,-0.2 43,-0.4 21,-0.1 2,-0.3 -0.435 39.5-170.4 -72.0 145.8 105.5 51.2 0.8 13 13 A V E -E 31 0B 0 18,-2.3 18,-3.1 41,-0.1 2,-0.7 -0.966 22.1-134.4-135.3 152.7 102.1 52.7 1.3 14 14 A W E -EF 30 53B 30 39,-2.5 39,-0.8 -2,-0.3 16,-0.2 -0.919 28.0-143.6-109.9 103.9 98.8 51.1 2.3 15 15 A A E -EF 29 52B 0 14,-1.9 14,-1.7 -2,-0.7 2,-0.3 -0.313 16.6-164.5 -64.9 150.6 96.1 52.4 -0.1 16 16 A A E -EF 28 51B 0 35,-2.2 35,-1.9 12,-0.2 2,-0.4 -0.995 12.1-177.1-140.5 142.4 92.7 53.1 1.3 17 17 A A E + F 0 50B 0 10,-2.3 7,-2.2 -2,-0.3 2,-0.3 -0.954 21.3 141.1-144.3 121.5 89.3 53.7 -0.3 18 18 A S E -EF 23 49B 0 31,-2.1 31,-2.4 -2,-0.4 5,-0.2 -0.982 45.8-145.1-155.9 160.3 86.1 54.5 1.5 19 19 A K - 0 0 73 3,-2.7 2,-0.6 -2,-0.3 4,-0.1 0.131 58.9-104.9-114.5 16.4 82.9 56.6 1.4 20 20 A G S S+ 0 0 18 2,-0.5 60,-0.3 1,-0.1 3,-0.1 -0.235 116.3 47.3 93.6 -47.5 82.8 57.2 5.1 21 21 A D S S+ 0 0 104 -2,-0.6 2,-0.3 1,-0.2 58,-0.1 0.300 123.7 14.1-107.7 4.5 79.9 54.8 5.9 22 22 A A S S- 0 0 36 56,-0.2 -3,-2.7 5,-0.0 -2,-0.5 -0.979 80.6 -95.7-169.9 161.5 81.3 51.9 3.9 23 23 A A E -E 18 0B 35 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.564 31.0-130.9 -85.3 150.1 84.4 50.6 2.1 24 24 A L E > S- 0 0 9 -7,-2.2 3,-2.1 53,-0.2 -7,-0.1 -0.904 72.0 -40.5 -99.7 127.0 84.9 51.1 -1.6 25 25 A D E 3 S- 0 0 80 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.284 133.7 -11.8 54.4-133.8 85.8 47.8 -3.2 26 26 A A E 3 S- 0 0 24 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.691 88.0-137.2 -69.5 -19.2 88.3 46.0 -0.9 27 27 A G E < + 0 0 0 -3,-2.1 -10,-2.3 49,-0.2 50,-0.7 0.001 69.8 11.6 88.4 -32.3 88.7 49.1 1.2 28 28 A G E +E 16 0B 2 -12,-0.2 2,-0.3 48,-0.2 -12,-0.2 -0.963 56.9 176.3-172.2 155.9 92.5 48.8 1.5 29 29 A R E -E 15 0B 122 -14,-1.7 -14,-1.9 -2,-0.3 2,-0.3 -0.954 36.3-103.5-167.2 146.5 95.6 47.1 0.4 30 30 A Q E -E 14 0B 91 -2,-0.3 2,-0.5 -16,-0.2 -16,-0.2 -0.584 34.1-167.0 -73.7 128.4 99.4 47.1 0.8 31 31 A L E -E 13 0B 2 -18,-3.1 -18,-2.3 -2,-0.3 3,-0.1 -0.932 5.8-154.7-121.4 107.8 101.1 48.7 -2.2 32 32 A N > - 0 0 70 -2,-0.5 3,-2.3 -20,-0.2 -25,-0.2 -0.237 47.3 -67.6 -70.8 168.4 104.8 48.1 -2.4 33 33 A S T 3 S+ 0 0 65 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.389 128.0 15.6 -58.3 128.6 106.9 50.7 -4.3 34 34 A G T 3 S+ 0 0 59 -27,-2.6 2,-0.3 -25,-0.3 -1,-0.3 0.531 98.1 131.9 84.2 7.7 106.0 50.4 -7.9 35 35 A E < - 0 0 77 -3,-2.3 -28,-2.7 -28,-0.4 2,-0.3 -0.732 38.2-160.6 -99.3 143.4 102.8 48.5 -7.3 36 36 A S E -A 6 0A 66 -2,-0.3 2,-0.3 -30,-0.2 -30,-0.2 -0.904 7.3-174.0-122.4 149.5 99.4 49.3 -8.8 37 37 A W E -A 5 0A 20 -32,-2.6 -32,-3.1 -2,-0.3 2,-0.5 -0.976 10.3-154.0-144.6 123.5 95.9 48.2 -7.7 38 38 A T E -A 4 0A 77 -2,-0.3 2,-0.3 -34,-0.3 -34,-0.3 -0.871 13.0-167.9-104.4 131.9 92.6 48.9 -9.6 39 39 A I E -A 3 0A 1 -36,-2.7 -36,-2.6 -2,-0.5 2,-0.5 -0.817 18.5-128.8-115.8 156.7 89.3 49.2 -7.7 40 40 A N E -A 2 0A 77 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.3 -0.906 20.8-166.2-105.0 127.1 85.7 49.2 -9.0 41 41 A V - 0 0 2 -40,-2.9 3,-0.1 -2,-0.5 4,-0.1 -0.970 25.0-117.6-116.9 124.1 83.5 52.1 -7.7 42 42 A E > - 0 0 121 -2,-0.5 3,-1.4 1,-0.1 50,-0.2 -0.266 36.0-101.5 -59.7 138.2 79.8 51.8 -8.1 43 43 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.281 108.0 34.3 -59.3 147.5 78.2 54.5 -10.3 44 44 A G T 3 S+ 0 0 40 1,-0.3 2,-0.2 -3,-0.1 49,-0.1 0.463 78.6 157.0 87.0 0.1 76.4 57.2 -8.3 45 45 A T < - 0 0 10 -3,-1.4 47,-3.0 -4,-0.1 2,-0.4 -0.441 22.2-166.1 -63.3 123.9 79.0 57.0 -5.5 46 46 A N + 0 0 91 45,-0.2 45,-0.2 -2,-0.2 -1,-0.0 -0.922 63.6 14.5-115.4 138.4 78.9 60.3 -3.5 47 47 A G S S+ 0 0 22 -2,-0.4 2,-0.2 1,-0.2 44,-0.2 0.808 80.3 163.2 73.5 30.3 81.6 61.3 -1.1 48 48 A G E - G 0 90B 0 42,-2.3 42,-2.3 -3,-0.3 2,-0.3 -0.546 14.4-171.2 -82.4 147.7 84.2 58.8 -2.0 49 49 A K E -FG 18 89B 39 -31,-2.4 -31,-2.1 40,-0.2 2,-0.4 -0.994 13.3-166.7-140.6 146.9 87.8 59.2 -1.0 50 50 A I E +FG 17 88B 0 38,-2.2 38,-2.4 -2,-0.3 2,-0.3 -0.995 22.1 155.6-131.0 135.5 91.1 57.5 -1.7 51 51 A W E -F 16 0B 0 -35,-1.9 -35,-2.2 -2,-0.4 2,-0.3 -0.948 36.1-113.4-152.3 169.1 94.3 58.1 0.3 52 52 A A E -F 15 0B 1 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.799 19.7-152.7-106.9 152.8 97.6 56.5 1.3 53 53 A R E -F 14 0B 0 -39,-0.8 -39,-2.5 -2,-0.3 2,-0.3 -0.969 14.1-155.0-123.3 139.6 98.6 55.4 4.8 54 54 A T E +K 68 0C 16 14,-0.6 13,-1.7 -2,-0.4 14,-1.1 -0.843 61.7 17.0-119.7 156.7 102.2 55.4 5.8 55 55 A D E S+ 0 0 111 -43,-0.4 12,-0.8 -2,-0.3 2,-0.2 0.949 81.9 159.1 50.5 63.6 104.3 53.4 8.4 56 56 A b E -K 66 0C 17 10,-0.2 2,-0.3 -3,-0.2 10,-0.2 -0.676 31.0-162.8-111.2 164.8 101.7 50.6 9.0 57 57 A Y E +K 65 0C 86 8,-1.6 8,-1.7 -2,-0.2 2,-0.3 -0.943 15.8 172.6-148.0 123.1 102.0 47.1 10.4 58 58 A F E -K 64 0C 32 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.969 18.0-146.2-132.4 148.4 99.2 44.6 9.8 59 59 A D > - 0 0 24 4,-2.1 3,-1.3 -2,-0.3 216,-0.0 -0.396 44.0 -84.6-101.4-175.3 99.0 40.9 10.6 60 60 A D T 3 S+ 0 0 157 1,-0.2 -1,-0.0 -2,-0.1 -2,-0.0 0.559 123.1 64.1 -69.4 -7.4 97.2 38.1 8.7 61 61 A S T 3 S- 0 0 70 2,-0.2 -1,-0.2 14,-0.0 3,-0.1 0.653 114.1-111.0 -89.4 -16.9 93.9 38.9 10.4 62 62 A G S < S+ 0 0 6 -3,-1.3 13,-2.1 1,-0.4 2,-0.3 0.393 78.1 123.4 102.4 -2.8 93.7 42.4 8.9 63 63 A S B +L 74 0D 21 11,-0.2 -4,-2.1 12,-0.1 -1,-0.4 -0.654 29.5 99.7 -91.7 150.1 94.2 44.2 12.2 64 64 A G E -K 58 0C 1 9,-1.8 2,-0.3 -2,-0.3 -6,-0.2 -0.973 54.3-101.8 168.9-160.4 97.0 46.7 12.7 65 65 A I E -K 57 0C 10 -8,-1.7 -8,-1.6 -2,-0.3 2,-0.3 -0.993 14.5-149.6-156.3 154.9 97.8 50.4 12.8 66 66 A b E -K 56 0C 10 -2,-0.3 4,-0.3 -10,-0.2 -10,-0.2 -0.919 20.4-134.8-126.1 153.1 99.3 53.2 10.7 67 67 A K E S+ 0 0 75 -13,-1.7 2,-0.3 -12,-0.8 75,-0.2 0.697 96.5 26.1 -77.8 -23.7 101.2 56.4 11.6 68 68 A T E S+K 54 0C 3 -14,-1.1 -14,-0.6 1,-0.0 -1,-0.2 -0.995 126.9 8.9-140.6 142.9 99.1 58.4 9.1 69 69 A G S S+ 0 0 0 13,-1.8 -2,-0.1 -2,-0.3 16,-0.1 0.588 74.2 175.6 68.6 15.2 95.6 57.8 7.7 70 70 A D - 0 0 19 -4,-0.3 12,-1.9 12,-0.2 2,-0.6 -0.243 18.4-156.3 -55.9 135.3 94.7 55.0 10.1 71 71 A c > - 0 0 3 3,-0.4 3,-0.9 10,-0.2 7,-0.2 -0.701 67.5 -52.0-116.3 78.1 91.1 53.8 9.6 72 72 A G T 3 S- 0 0 62 -2,-0.6 3,-0.1 1,-0.2 -8,-0.1 0.787 98.7 -68.0 65.5 26.6 90.0 52.2 12.9 73 73 A G T 3 S+ 0 0 5 1,-0.2 -9,-1.8 198,-0.1 2,-0.3 0.781 102.8 125.2 64.4 30.3 93.1 49.9 12.9 74 74 A L B < -L 63 0D 56 -3,-0.9 -3,-0.4 -11,-0.2 -1,-0.2 -0.913 59.4-145.8-122.9 148.6 91.9 47.9 9.9 75 75 A L S S+ 0 0 32 -13,-2.1 2,-1.2 -2,-0.3 -1,-0.1 0.930 98.1 55.4 -72.9 -48.4 93.6 47.0 6.6 76 76 A R S S- 0 0 137 -14,-0.2 -1,-0.2 -48,-0.1 -48,-0.2 -0.726 93.3-141.9 -90.3 94.4 90.3 47.2 4.7 77 77 A c + 0 0 0 -2,-1.2 -53,-0.2 -50,-0.7 -60,-0.1 -0.256 34.5 166.5 -61.5 139.6 89.0 50.6 5.5 78 78 A K S S+ 0 0 98 -7,-0.2 2,-0.2 -55,-0.1 -59,-0.2 0.405 71.3 42.4-124.4 -16.0 85.3 51.2 6.1 79 79 A R S S- 0 0 141 -8,-0.2 -58,-0.1 -58,-0.1 -62,-0.1 -0.773 98.1 -82.2-126.3 171.1 85.6 54.7 7.6 80 80 A F - 0 0 90 -60,-0.3 -8,-0.1 -2,-0.2 2,-0.1 -0.344 52.4-102.2 -73.7 159.5 87.7 57.7 6.7 81 81 A G - 0 0 13 -10,-0.1 -10,-0.2 1,-0.1 -11,-0.2 -0.410 28.9-102.7 -86.5 157.6 91.3 58.0 7.9 82 82 A R - 0 0 137 -12,-1.9 -13,-1.8 -2,-0.1 -12,-0.2 -0.570 61.9 -69.6 -76.8 133.3 92.9 59.9 10.7 83 83 A P S S+ 0 0 23 0, 0.0 24,-0.2 0, 0.0 -13,-0.1 -0.222 103.8 67.3 -58.2 154.3 94.8 63.1 9.6 84 84 A P S S+ 0 0 4 0, 0.0 2,-0.4 0, 0.0 23,-0.3 0.322 71.8 140.5 -85.8 133.3 97.2 63.8 8.2 85 85 A T - 0 0 2 21,-2.0 2,-0.4 60,-0.1 21,-0.4 -0.940 46.4-142.0-142.0 116.3 95.9 62.5 4.8 86 86 A T - 0 0 1 -2,-0.4 2,-0.4 -34,-0.2 -34,-0.4 -0.636 38.0-145.0 -71.2 131.1 96.2 64.0 1.3 87 87 A L E - H 0 103B 8 16,-2.2 16,-2.2 -2,-0.4 2,-0.6 -0.886 26.3-161.8-116.3 131.5 92.8 63.2 -0.1 88 88 A A E -GH 50 102B 0 -38,-2.4 -38,-2.2 -2,-0.4 2,-0.4 -0.922 30.0-170.5 -98.8 120.2 91.5 62.3 -3.6 89 89 A E E +GH 49 101B 30 12,-2.8 12,-1.9 -2,-0.6 2,-0.3 -0.920 9.7 170.5-119.6 142.0 87.7 63.1 -3.4 90 90 A F E -GH 48 100B 4 -42,-2.3 -42,-2.3 -2,-0.4 2,-0.4 -0.999 24.9-168.2-155.1 148.5 85.0 62.2 -5.9 91 91 A S E - H 0 99B 26 8,-2.0 8,-2.6 -2,-0.3 3,-0.3 -0.990 28.6-152.9-134.2 121.3 81.2 62.2 -6.5 92 92 A L E + 0 0 0 -47,-3.0 6,-0.2 -2,-0.4 103,-0.1 -0.711 60.2 9.4-105.5 150.4 80.1 60.2 -9.6 93 93 A N E + 0 0 46 -2,-0.3 2,-0.8 1,-0.2 5,-0.2 0.933 70.0 162.9 53.0 56.1 77.2 60.4 -11.9 94 94 A Q E > S- H 0 97B 48 3,-3.5 3,-1.2 -3,-0.3 -1,-0.2 -0.892 79.5 -29.8-106.1 100.7 75.8 63.7 -10.6 95 95 A Y T 3 S- 0 0 229 -2,-0.8 -1,-0.2 1,-0.3 3,-0.1 0.887 127.2 -47.1 57.5 39.4 73.4 65.0 -13.2 96 96 A G T 3 S+ 0 0 56 1,-0.2 99,-1.5 98,-0.1 2,-0.3 0.510 124.2 90.7 83.1 4.6 75.5 63.3 -15.9 97 97 A K E < -HI 94 194B 94 -3,-1.2 -3,-3.5 97,-0.2 2,-0.3 -0.911 64.0-136.6-131.8 158.5 78.8 64.6 -14.6 98 98 A D E - 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