==== 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 PLANT PROTEIN 05-JUL-05 2A7I . COMPND 2 MOLECULE: THAUMATIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: THAUMATOCOCCUS DANIELLII; . AUTHOR C.MUELLER-DIECKMANN,S.PANJIKAR,P.A.TUCKER,M.S.WEISS . 207 1 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9549.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 60.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 28.0 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 . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 18 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 1 0 0 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 . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 0 2 2 4 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 . 1 1 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 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 X A 0 0 26 0, 0.0 40,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 145.7 16.7 7.3 27.2 2 2 X T E -A 40 0A 47 38,-0.2 197,-2.7 36,-0.0 2,-0.5 -0.823 360.0-170.1-102.3 141.2 15.3 9.3 24.4 3 3 X F E -Ab 39 199A 0 36,-2.3 36,-2.6 -2,-0.4 2,-0.7 -0.981 10.6-155.1-124.8 109.5 13.8 12.7 24.8 4 4 X E E -Ab 38 200A 57 195,-2.5 197,-2.5 -2,-0.5 2,-0.6 -0.827 11.6-158.0 -82.2 120.3 12.0 14.0 21.7 5 5 X I E -Ab 37 201A 0 32,-3.4 32,-2.8 -2,-0.7 2,-0.5 -0.907 12.7-173.5-106.8 121.9 12.0 17.8 22.1 6 6 X V E -Ab 36 202A 14 195,-3.1 197,-3.0 -2,-0.6 2,-0.9 -0.956 18.3-150.9-125.0 127.1 9.3 19.3 20.0 7 7 X N E + b 0 203A 0 28,-3.0 27,-3.4 -2,-0.5 28,-0.2 -0.829 24.2 163.3-100.4 103.4 8.7 23.0 19.5 8 8 X R + 0 0 104 195,-2.3 196,-0.2 -2,-0.9 -1,-0.2 0.419 43.4 114.0 -92.1 0.2 5.0 23.6 18.9 9 9 X a S S- 0 0 1 194,-0.2 25,-0.2 2,-0.1 4,-0.1 -0.328 75.6-126.3 -68.4 157.2 5.5 27.3 19.5 10 10 X S S S+ 0 0 110 23,-0.1 2,-0.3 2,-0.1 23,-0.2 0.546 93.7 61.8 -77.5 -8.7 4.9 29.7 16.7 11 11 X Y S S- 0 0 86 21,-0.1 -2,-0.1 1,-0.0 2,-0.1 -0.843 95.5 -95.8-116.5 155.1 8.4 31.1 17.4 12 12 X T - 0 0 43 -2,-0.3 43,-0.4 21,-0.1 2,-0.3 -0.388 39.1-170.8 -65.2 142.8 11.8 29.6 17.3 13 13 X V E -E 31 0B 0 18,-2.5 18,-3.7 41,-0.1 2,-0.7 -0.937 21.6-136.2-127.3 157.7 13.3 28.2 20.5 14 14 X W E -EF 30 53B 28 39,-2.5 39,-1.1 -2,-0.3 16,-0.3 -0.948 27.5-144.4-111.9 104.9 16.7 27.0 21.3 15 15 X A E -EF 29 52B 0 14,-1.9 14,-1.8 -2,-0.7 2,-0.3 -0.367 16.3-165.9 -67.3 150.0 16.3 23.9 23.3 16 16 X A E -EF 28 51B 0 35,-2.3 35,-2.0 12,-0.2 2,-0.4 -0.989 11.1-175.4-137.9 148.0 18.8 23.2 26.0 17 17 X A E + F 0 50B 0 10,-2.4 7,-2.1 -2,-0.3 2,-0.3 -0.963 20.7 144.0-148.1 124.3 19.6 20.0 28.0 18 18 X S E -EF 23 49B 0 31,-2.3 31,-2.5 -2,-0.4 5,-0.2 -0.973 46.1-144.4-154.0 158.2 22.0 19.9 30.9 19 19 X K - 0 0 79 3,-2.5 4,-0.1 -2,-0.3 60,-0.1 0.121 63.7 -99.8-113.6 19.2 22.6 18.2 34.2 20 20 X G S S+ 0 0 19 2,-0.5 60,-0.4 29,-0.1 3,-0.1 -0.157 117.6 42.5 104.7 -39.4 24.3 21.4 35.6 21 21 X D S S+ 0 0 101 1,-0.2 2,-0.3 58,-0.1 58,-0.2 0.197 121.8 25.9-120.9 9.8 27.9 20.4 35.2 22 22 X A S S- 0 0 33 56,-0.2 -3,-2.5 5,-0.0 -2,-0.5 -0.954 81.0-101.8-164.2 151.0 27.6 18.8 31.7 23 23 X A E -E 18 0B 29 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.390 28.4-132.6 -63.1 151.3 25.6 18.9 28.6 24 24 X L E > S- 0 0 8 -7,-2.1 3,-2.3 53,-0.3 -7,-0.2 -0.963 76.9 -33.8-100.5 126.8 23.1 16.2 27.9 25 25 X D E 3 S- 0 0 71 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.316 135.5 -17.8 56.5-140.5 23.6 15.0 24.4 26 26 X A E 3 S- 0 0 23 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.1 0.613 89.5-131.7 -69.2 -12.1 24.7 18.0 22.3 27 27 X G E < S+ 0 0 0 -3,-2.3 -10,-2.4 49,-0.2 50,-0.5 0.068 72.4 14.6 87.3 -27.0 23.3 20.3 25.1 28 28 X G E +E 16 0B 3 -12,-0.3 2,-0.3 48,-0.2 -12,-0.2 -0.944 55.4 171.8-172.4 157.5 21.4 22.6 22.8 29 29 X R E -E 15 0B 86 -14,-1.8 -14,-1.9 -2,-0.3 2,-0.3 -0.955 37.6 -99.4-167.3 151.0 20.0 23.1 19.4 30 30 X Q E -E 14 0B 80 -2,-0.3 2,-0.5 -16,-0.3 -16,-0.3 -0.561 31.1-167.3 -72.7 135.9 17.7 25.5 17.5 31 31 X L E -E 13 0B 0 -18,-3.7 -18,-2.5 -2,-0.3 3,-0.1 -0.922 6.4-156.9-124.1 106.3 14.2 24.4 17.0 32 32 X N > - 0 0 61 -2,-0.5 3,-2.4 -20,-0.2 -25,-0.3 -0.255 51.9 -60.8 -65.3 165.4 12.2 26.3 14.5 33 33 X S T 3 S+ 0 0 66 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.332 128.2 10.7 -54.2 119.4 8.4 26.2 14.9 34 34 X G T 3 S+ 0 0 51 -27,-3.4 -1,-0.3 1,-0.3 -26,-0.1 0.234 95.5 134.6 97.3 -13.7 7.3 22.6 14.5 35 35 X E < - 0 0 71 -3,-2.4 -28,-3.0 -28,-0.2 2,-0.4 -0.419 40.3-153.1 -70.5 149.2 10.7 21.0 14.6 36 36 X S E -A 6 0A 54 -30,-0.2 2,-0.4 -3,-0.1 -30,-0.2 -0.972 8.3-171.7-121.6 138.2 11.6 18.0 16.7 37 37 X W E -A 5 0A 22 -32,-2.8 -32,-3.4 -2,-0.4 2,-0.5 -0.998 10.4-154.3-130.0 124.4 15.0 17.2 18.1 38 38 X T E -A 4 0A 67 -2,-0.4 2,-0.3 -34,-0.3 -34,-0.2 -0.882 15.1-174.3-107.8 124.8 15.6 13.8 19.7 39 39 X I E -A 3 0A 0 -36,-2.6 -36,-2.3 -2,-0.5 2,-0.5 -0.811 20.1-132.2-113.3 158.7 18.3 13.6 22.2 40 40 X N E -A 2 0A 93 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.3 -0.947 17.8-166.0-112.7 126.9 19.8 10.7 24.1 41 41 X V - 0 0 4 -40,-3.0 3,-0.1 -2,-0.5 4,-0.1 -0.953 28.0-112.2-113.2 128.9 20.3 11.0 27.8 42 42 X E > - 0 0 154 -2,-0.5 3,-1.7 1,-0.1 50,-0.2 -0.327 36.8-103.8 -60.6 137.1 22.4 8.5 29.6 43 43 X P T 3 S+ 0 0 76 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.181 108.3 34.4 -53.9 151.0 20.6 6.2 32.0 44 44 X G T 3 S+ 0 0 37 1,-0.3 2,-0.2 -3,-0.1 49,-0.1 0.453 77.7 157.2 81.5 -1.2 21.2 7.2 35.6 45 45 X T < - 0 0 10 -3,-1.7 47,-3.2 46,-0.1 2,-0.4 -0.428 24.9-161.0 -61.0 124.8 21.2 10.9 34.8 46 46 X K + 0 0 148 45,-0.3 45,-0.2 1,-0.2 -1,-0.0 -0.910 64.8 7.1-114.6 131.4 20.3 12.7 38.0 47 47 X G S S+ 0 0 29 -2,-0.4 44,-0.2 1,-0.2 -1,-0.2 0.867 82.3 164.4 71.1 37.7 19.1 16.2 38.1 48 48 X G E - G 0 90B 0 42,-2.7 42,-2.6 -3,-0.3 2,-0.3 -0.532 14.9-167.5 -83.2 152.9 18.8 16.7 34.3 49 49 X K E -FG 18 89B 37 -31,-2.5 -31,-2.3 40,-0.2 2,-0.4 -0.995 13.2-163.9-141.5 146.3 16.8 19.6 32.9 50 50 X I E +FG 17 88B 0 38,-2.5 38,-2.7 -2,-0.3 2,-0.3 -0.988 22.4 159.4-125.1 140.9 15.5 20.6 29.6 51 51 X W E -F 16 0B 0 -35,-2.0 -35,-2.3 -2,-0.4 2,-0.3 -0.955 34.5-113.2-151.9 166.2 14.3 24.0 28.8 52 52 X A E -F 15 0B 0 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.806 20.6-156.1 -99.4 147.9 13.6 26.5 26.0 53 53 X R E -F 14 0B 0 -39,-1.1 -39,-2.5 -2,-0.3 2,-0.3 -0.965 11.8-152.6-119.3 145.5 15.6 29.6 25.3 54 54 X T E +K 68 0C 15 14,-0.8 13,-1.7 -2,-0.4 14,-1.2 -0.814 62.7 13.4-118.4 151.7 14.1 32.5 23.4 55 55 X D E S+ 0 0 86 -43,-0.4 12,-0.5 -2,-0.3 2,-0.3 0.915 80.5 172.0 55.7 58.1 15.5 35.3 21.2 56 56 X b E -K 66 0C 6 10,-0.2 2,-0.4 -3,-0.2 10,-0.3 -0.688 24.4-167.4-101.5 150.7 18.9 33.8 20.8 57 57 X Y E +K 65 0C 179 8,-2.4 8,-2.1 -2,-0.3 2,-0.4 -0.985 10.9 179.1-133.7 126.3 21.8 34.9 18.6 58 58 X F E -K 64 0C 46 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.969 18.5-139.7-128.2 139.1 24.7 32.7 18.0 59 59 X D > - 0 0 85 4,-3.1 3,-1.9 -2,-0.4 5,-0.0 -0.194 47.0 -82.8 -76.8-177.3 27.8 33.2 15.9 60 60 X D T 3 S+ 0 0 177 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.716 130.1 57.3 -61.1 -24.1 29.4 30.5 13.7 61 61 X S T 3 S- 0 0 88 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.441 120.9-105.7 -86.8 0.4 31.2 29.1 16.8 62 62 X G S < S+ 0 0 14 -3,-1.9 13,-2.7 1,-0.3 2,-0.4 0.760 79.7 130.7 79.6 25.2 28.0 28.6 18.7 63 63 X S B +L 74 0D 50 11,-0.2 -4,-3.1 12,-0.1 -1,-0.3 -0.910 26.5 83.9-112.7 140.1 28.6 31.7 21.0 64 64 X G E -K 58 0C 34 9,-2.9 2,-0.3 -2,-0.4 -6,-0.2 -0.854 64.0 -71.3 174.5-136.9 26.1 34.3 21.6 65 65 X I E -K 57 0C 102 -8,-2.1 -8,-2.4 -2,-0.3 2,-0.3 -0.992 19.1-158.0-155.2 148.9 23.2 35.2 23.9 66 66 X b E -K 56 0C 7 -2,-0.3 4,-0.4 -10,-0.3 -10,-0.2 -0.948 22.5-135.1-123.6 151.9 19.6 34.4 24.5 67 67 X K E S+ 0 0 120 -13,-1.7 2,-0.4 -12,-0.5 -12,-0.2 0.767 94.8 27.8 -76.1 -26.8 17.0 36.6 26.3 68 68 X T E S+K 54 0C 3 -14,-1.2 -14,-0.8 1,-0.1 -1,-0.2 -0.997 128.2 6.2-132.9 141.8 15.8 33.8 28.4 69 69 X G S S+ 0 0 0 13,-2.3 -2,-0.1 -2,-0.4 -1,-0.1 0.561 73.2 174.0 74.0 14.6 17.5 30.7 29.5 70 70 X D - 0 0 27 -4,-0.4 12,-2.3 12,-0.3 2,-0.7 -0.255 20.5-154.0 -55.7 135.3 21.0 31.6 28.3 71 71 X c > - 0 0 2 3,-0.5 3,-1.3 10,-0.2 7,-0.3 -0.727 69.5 -51.6-115.6 78.2 23.6 29.1 29.4 72 72 X G T 3 S- 0 0 73 -2,-0.7 3,-0.1 1,-0.2 -8,-0.1 0.826 101.0 -65.8 58.9 33.0 26.8 31.0 29.5 73 73 X G T 3 S+ 0 0 10 1,-0.2 -9,-2.9 -10,-0.1 2,-0.3 0.619 101.1 134.2 70.1 16.5 26.3 32.3 26.0 74 74 X L B < -L 63 0D 52 -3,-1.3 -3,-0.5 -11,-0.2 -1,-0.2 -0.755 53.9-152.7-102.3 140.5 26.6 28.8 24.4 75 75 X L S S+ 0 0 46 -13,-2.7 2,-1.2 -2,-0.3 -1,-0.2 0.927 99.0 53.4 -62.5 -48.9 24.4 27.2 21.8 76 76 X R S S- 0 0 120 -14,-0.4 -1,-0.2 -3,-0.1 -48,-0.2 -0.741 95.5-141.5 -93.5 95.1 25.4 23.9 23.2 77 77 X c + 0 0 0 -2,-1.2 -53,-0.3 -50,-0.5 -60,-0.2 -0.338 33.1 168.1 -64.2 132.7 24.5 24.2 26.9 78 78 X K S S+ 0 0 70 -7,-0.3 2,-0.3 -55,-0.1 -59,-0.2 0.431 71.8 36.7-109.6 -13.7 26.9 22.7 29.4 79 79 X R S S- 0 0 140 -8,-0.2 -58,-0.1 -58,-0.2 -62,-0.1 -0.834 99.2 -76.0-133.9 171.3 25.3 24.4 32.4 80 80 X F - 0 0 83 -60,-0.4 2,-0.2 -2,-0.3 -8,-0.1 -0.199 54.3-104.5 -72.6 161.2 21.8 25.5 33.5 81 81 X G - 0 0 13 -10,-0.1 -10,-0.2 1,-0.1 -11,-0.2 -0.466 29.3 -98.2 -93.5 158.6 20.2 28.5 31.9 82 82 X R - 0 0 166 -12,-2.3 -13,-2.3 -2,-0.2 -12,-0.3 -0.559 62.9 -76.0 -73.3 128.1 19.6 31.9 33.2 83 83 X P S S+ 0 0 24 0, 0.0 24,-0.1 0, 0.0 63,-0.1 -0.221 102.3 69.1 -58.8 156.1 16.1 32.5 34.5 84 84 X P S S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 23,-0.3 0.280 72.3 141.0 -84.0 137.2 13.3 32.8 33.7 85 85 X T - 0 0 2 21,-2.2 21,-0.4 60,-0.1 2,-0.3 -0.937 47.9-138.6-146.6 116.8 13.1 29.2 32.4 86 86 X T - 0 0 0 -2,-0.3 2,-0.5 -34,-0.2 -34,-0.4 -0.592 37.4-143.4 -65.1 133.1 10.3 26.8 32.6 87 87 X L E - H 0 103B 7 16,-2.4 16,-2.3 -2,-0.3 2,-0.6 -0.927 24.6-161.5-116.8 126.4 12.1 23.6 33.6 88 88 X A E -GH 50 102B 0 -38,-2.7 -38,-2.5 -2,-0.5 2,-0.4 -0.907 31.3-169.9 -89.1 118.5 11.5 20.0 32.6 89 89 X E E +GH 49 101B 27 12,-2.9 12,-2.1 -2,-0.6 2,-0.3 -0.923 10.9 168.0-122.4 141.4 13.4 18.2 35.3 90 90 X F E -GH 48 100B 3 -42,-2.6 -42,-2.7 -2,-0.4 2,-0.4 -0.999 26.1-165.4-157.2 148.3 14.3 14.5 35.5 91 91 X S E - H 0 99B 27 8,-2.1 8,-2.7 -2,-0.3 2,-0.3 -0.990 26.7-154.6-134.7 123.8 16.3 11.9 37.3 92 92 X L E + 0 0 0 -47,-3.2 6,-0.2 -2,-0.4 3,-0.1 -0.781 62.6 6.7-109.8 145.5 16.5 8.6 35.6 93 93 X N E S+ 0 0 46 -2,-0.3 2,-0.9 1,-0.2 -1,-0.2 0.918 71.7 164.4 53.8 51.4 17.1 5.1 36.9 94 94 X Q E > S- H 0 97B 37 3,-3.5 3,-1.4 -3,-0.3 -1,-0.2 -0.877 80.1 -31.1-101.8 100.7 17.0 6.1 40.5 95 95 X Y T 3 S- 0 0 229 -2,-0.9 -1,-0.2 1,-0.2 3,-0.1 0.895 128.2 -43.8 47.3 47.8 16.6 2.8 42.3 96 96 X G T 3 S+ 0 0 52 1,-0.2 99,-1.5 98,-0.1 2,-0.3 0.413 124.2 82.9 90.5 -3.7 14.7 1.4 39.4 97 97 X K E < -HI 94 194B 95 -3,-1.4 -3,-3.5 97,-0.2 2,-0.3 -0.898 64.9-133.3-131.0 160.9 12.4 4.4 38.6 98 98 X D E - 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