==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PLANT PROTEIN 01-FEB-12 4DIY . COMPND 2 MOLECULE: THAUMATIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: THAUMATOCOCCUS DANIELLII; . AUTHOR E.PECHKOVA,V.SIVOZHELEZOV,L.BELMONTE,C.NICOLINI . 207 1 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9595.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 119 57.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.9 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 . 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 . 15 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.2 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 . 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 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 A A 0 0 27 0, 0.0 40,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 146.0 12.1 -21.8 10.0 2 2 A T E -A 40 0A 51 38,-0.2 197,-2.7 195,-0.1 2,-0.5 -0.867 360.0-169.8-105.9 141.1 13.4 -19.7 12.9 3 3 A F E -Ab 39 199A 0 36,-2.2 36,-2.8 -2,-0.4 2,-0.7 -0.984 9.3-156.4-124.9 116.7 15.1 -16.4 12.5 4 4 A E E -Ab 38 200A 51 195,-2.5 197,-2.2 -2,-0.5 2,-0.6 -0.839 10.6-159.4 -92.9 121.9 16.8 -15.0 15.5 5 5 A I E -Ab 37 201A 0 32,-3.2 32,-2.6 -2,-0.7 2,-0.5 -0.911 10.2-172.1-107.9 121.3 16.9 -11.2 15.1 6 6 A V E -Ab 36 202A 16 195,-3.1 197,-2.8 -2,-0.6 2,-0.9 -0.942 17.0-149.4-117.6 131.8 19.6 -9.6 17.3 7 7 A N E + b 0 203A 0 28,-2.7 27,-3.3 -2,-0.5 28,-0.2 -0.827 24.9 164.1-100.7 102.7 20.1 -5.9 17.8 8 8 A R + 0 0 121 195,-2.3 196,-0.2 -2,-0.9 -1,-0.2 0.388 43.1 111.7 -93.6 3.6 23.8 -5.2 18.4 9 9 A a S S- 0 0 0 194,-0.2 25,-0.2 2,-0.1 4,-0.1 -0.353 76.9-124.6 -71.6 163.4 23.4 -1.5 17.8 10 10 A S S S+ 0 0 103 197,-0.4 2,-0.3 23,-0.1 23,-0.2 0.573 93.6 62.1 -83.7 -8.4 23.8 1.0 20.6 11 11 A Y S S- 0 0 92 21,-0.1 -2,-0.1 1,-0.0 2,-0.1 -0.790 94.8 -97.9-111.9 156.5 20.3 2.4 19.9 12 12 A T - 0 0 43 -2,-0.3 43,-0.4 21,-0.1 2,-0.3 -0.426 39.4-172.8 -62.8 144.7 16.9 0.7 20.1 13 13 A V E -E 31 0B 0 18,-2.3 18,-3.4 -2,-0.1 2,-0.6 -0.940 22.7-133.0-131.8 161.3 15.4 -0.5 16.8 14 14 A W E -EF 30 53B 31 39,-2.2 39,-1.0 -2,-0.3 16,-0.2 -0.937 27.2-143.1-113.0 108.6 12.0 -1.9 16.1 15 15 A A E -EF 29 52B 0 14,-1.6 14,-1.7 -2,-0.6 2,-0.3 -0.310 16.4-164.6 -67.7 154.2 12.4 -5.0 14.0 16 16 A A E -EF 28 51B 0 35,-2.3 35,-1.9 12,-0.2 2,-0.4 -0.990 11.4-176.2-142.3 142.7 9.9 -5.8 11.3 17 17 A A E + F 0 50B 0 10,-2.3 7,-2.1 -2,-0.3 2,-0.3 -0.979 20.6 141.9-143.7 127.5 9.1 -8.9 9.3 18 18 A S E -EF 23 49B 0 31,-2.3 31,-2.2 -2,-0.4 5,-0.2 -0.989 46.2-143.7-157.9 157.9 6.6 -9.1 6.4 19 19 A K - 0 0 80 3,-2.2 4,-0.1 -2,-0.3 2,-0.1 0.123 64.2 -99.1-113.1 15.4 6.0 -10.8 3.1 20 20 A G S S+ 0 0 14 2,-0.5 60,-0.4 29,-0.1 3,-0.1 -0.135 117.5 43.4 105.3 -38.2 4.3 -7.7 1.8 21 21 A D S S+ 0 0 95 1,-0.2 2,-0.3 58,-0.1 58,-0.2 0.214 121.1 26.4-118.0 5.5 0.6 -8.7 2.2 22 22 A A S S- 0 0 33 56,-0.1 -3,-2.2 5,-0.0 -2,-0.5 -0.974 81.3-102.3-159.8 155.6 0.9 -10.2 5.7 23 23 A A E -E 18 0B 28 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.383 29.4-133.9 -65.9 151.5 3.0 -10.1 8.9 24 24 A L E > S- 0 0 9 -7,-2.1 3,-2.3 53,-0.3 -7,-0.2 -0.971 77.1 -31.3-100.7 135.8 5.6 -12.9 9.4 25 25 A D E 3 S- 0 0 71 -2,-0.5 -2,-0.1 15,-0.3 14,-0.1 -0.323 136.1 -19.4 51.6-141.2 5.2 -14.0 13.0 26 26 A A E 3 S- 0 0 25 1,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.577 87.8-132.2 -70.1 -7.7 4.0 -11.0 15.0 27 27 A G E < S+ 0 0 0 -3,-2.3 -10,-2.3 49,-0.2 50,-0.6 0.043 73.0 16.7 79.2 -28.2 5.4 -8.6 12.2 28 28 A G E +E 16 0B 3 -12,-0.3 2,-0.3 48,-0.2 -12,-0.2 -0.964 54.8 169.9-170.2 157.7 7.2 -6.3 14.6 29 29 A R E -E 15 0B 88 -14,-1.7 -14,-1.6 -2,-0.3 2,-0.2 -0.938 38.7-101.3-168.3 146.9 8.7 -5.8 18.1 30 30 A Q E -E 14 0B 81 -2,-0.3 2,-0.4 -16,-0.2 -16,-0.3 -0.588 31.4-165.9 -70.4 139.9 11.0 -3.3 19.9 31 31 A L E -E 13 0B 0 -18,-3.4 -18,-2.3 -2,-0.2 3,-0.1 -0.951 6.2-156.3-127.9 105.8 14.6 -4.5 20.4 32 32 A N > - 0 0 62 -2,-0.4 3,-2.5 -20,-0.2 -25,-0.3 -0.280 51.6 -60.4 -71.2 167.1 16.7 -2.6 22.9 33 33 A S T 3 S+ 0 0 68 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.331 128.4 8.9 -53.9 122.9 20.4 -2.6 22.5 34 34 A G T 3 S+ 0 0 51 -27,-3.3 -1,-0.3 1,-0.3 -26,-0.1 0.255 94.6 134.8 92.6 -14.6 21.6 -6.2 22.8 35 35 A E < - 0 0 71 -3,-2.5 -28,-2.7 -28,-0.2 2,-0.4 -0.419 40.3-152.1 -73.2 150.6 18.1 -7.9 22.8 36 36 A S E -A 6 0A 56 -30,-0.2 2,-0.4 -2,-0.1 -30,-0.2 -0.974 8.5-170.8-122.5 137.5 17.3 -11.0 20.7 37 37 A W E -A 5 0A 23 -32,-2.6 -32,-3.2 -2,-0.4 2,-0.5 -0.995 10.4-153.8-131.3 118.4 13.8 -11.8 19.3 38 38 A T E -A 4 0A 72 -2,-0.4 2,-0.3 -34,-0.3 -34,-0.2 -0.848 15.9-172.5 -99.2 123.8 13.3 -15.2 17.7 39 39 A I E -A 3 0A 0 -36,-2.8 -36,-2.2 -2,-0.5 2,-0.5 -0.820 20.3-132.1-113.4 159.5 10.5 -15.5 15.1 40 40 A N E -A 2 0A 98 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.3 -0.947 18.7-168.3-109.5 123.4 8.9 -18.3 13.3 41 41 A V - 0 0 4 -40,-2.8 3,-0.1 -2,-0.5 4,-0.1 -0.967 28.8-112.5-113.1 126.5 8.5 -18.0 9.5 42 42 A E > - 0 0 155 -2,-0.5 3,-1.5 1,-0.1 50,-0.2 -0.250 35.6-103.1 -58.7 138.6 6.3 -20.5 7.7 43 43 A P T 3 S+ 0 0 82 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.276 108.6 34.5 -56.1 147.8 8.0 -22.9 5.2 44 44 A G T 3 S+ 0 0 36 1,-0.3 2,-0.2 -3,-0.1 -2,-0.1 0.429 76.5 157.6 85.5 -2.3 7.4 -21.8 1.7 45 45 A T < - 0 0 9 -3,-1.5 47,-2.9 46,-0.1 2,-0.4 -0.408 24.3-162.2 -61.7 123.5 7.4 -18.1 2.4 46 46 A K + 0 0 136 45,-0.2 45,-0.2 1,-0.2 -1,-0.0 -0.915 66.2 6.2-112.5 129.9 8.3 -16.3 -0.9 47 47 A G S S+ 0 0 27 -2,-0.4 44,-0.2 1,-0.2 -1,-0.2 0.856 83.2 163.3 70.0 36.5 9.5 -12.7 -0.9 48 48 A G E - G 0 90B 0 42,-2.6 42,-2.3 -3,-0.3 2,-0.3 -0.524 15.2-168.9 -81.5 156.1 9.8 -12.3 2.9 49 49 A K E -FG 18 89B 38 -31,-2.2 -31,-2.3 40,-0.2 2,-0.4 -0.989 14.4-163.0-146.0 146.7 11.9 -9.4 4.3 50 50 A I E +FG 17 88B 0 38,-1.9 38,-2.7 -2,-0.3 2,-0.3 -0.987 22.7 158.5-126.8 141.4 13.2 -8.3 7.7 51 51 A W E -F 16 0B 0 -35,-1.9 -35,-2.3 -2,-0.4 2,-0.3 -0.941 35.2-112.3-152.0 171.2 14.4 -4.8 8.5 52 52 A A E -F 15 0B 1 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.825 20.0-155.0-103.9 151.3 15.0 -2.4 11.3 53 53 A R E -F 14 0B 0 -39,-1.0 -39,-2.2 -2,-0.3 2,-0.3 -0.956 12.8-150.0-121.1 144.4 13.0 0.7 12.0 54 54 A T E +K 68 0C 17 14,-0.6 13,-1.6 -2,-0.4 14,-1.2 -0.853 63.8 10.4-116.1 152.2 14.6 3.7 13.9 55 55 A D E S+ 0 0 84 -43,-0.4 12,-0.7 -2,-0.3 2,-0.3 0.924 78.7 173.0 50.1 64.1 13.1 6.4 16.2 56 56 A b E -K 66 0C 5 10,-0.2 2,-0.4 -3,-0.2 10,-0.3 -0.723 23.2-165.4 -99.8 148.4 9.7 5.0 16.5 57 57 A Y E +K 65 0C 168 8,-2.6 8,-2.3 -2,-0.3 2,-0.3 -0.993 13.9 177.5-127.9 129.5 6.8 6.2 18.8 58 58 A F E -K 64 0C 50 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.959 19.3-137.2-126.8 142.2 3.9 3.8 19.4 59 59 A D > - 0 0 79 4,-2.6 3,-2.3 -2,-0.3 4,-0.1 -0.326 46.1 -80.7 -83.5-178.1 0.8 4.3 21.6 60 60 A D T 3 S+ 0 0 173 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.656 130.7 52.8 -58.6 -18.8 -0.7 1.7 23.8 61 61 A S T 3 S- 0 0 91 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.435 121.1-102.7 -97.2 5.3 -2.6 0.1 20.8 62 62 A G S < S+ 0 0 17 -3,-2.3 13,-2.6 1,-0.3 2,-0.4 0.784 80.5 128.7 86.1 21.1 0.6 -0.3 18.7 63 63 A S B +L 74 0D 53 11,-0.2 -4,-2.6 12,-0.1 -1,-0.3 -0.944 28.5 83.4-112.8 138.4 -0.1 2.7 16.4 64 64 A G E -K 58 0C 35 9,-2.8 2,-0.3 -2,-0.4 -6,-0.2 -0.814 65.4 -71.5 172.8-134.0 2.4 5.5 15.7 65 65 A I E -K 57 0C 100 -8,-2.3 -8,-2.6 -2,-0.2 2,-0.3 -0.991 19.6-155.9-157.8 149.4 5.4 6.4 13.4 66 66 A b E -K 56 0C 6 -2,-0.3 4,-0.3 -10,-0.3 -10,-0.2 -0.966 23.3-133.8-126.0 149.1 9.1 5.6 12.8 67 67 A K E S+ 0 0 121 -13,-1.6 2,-0.3 -12,-0.7 -12,-0.2 0.753 95.1 26.3 -74.6 -23.6 11.6 7.9 11.1 68 68 A T E S+K 54 0C 3 -14,-1.2 -14,-0.6 1,-0.1 -1,-0.2 -0.996 127.0 8.5-135.6 145.9 12.8 4.9 9.0 69 69 A G S S+ 0 0 0 13,-2.2 -2,-0.1 -2,-0.3 16,-0.1 0.575 73.6 174.4 72.6 12.0 11.1 1.8 7.8 70 70 A D - 0 0 22 -4,-0.3 12,-2.3 12,-0.3 2,-0.8 -0.230 20.9-154.8 -54.8 132.3 7.6 2.8 9.0 71 71 A c > - 0 0 3 3,-0.5 3,-1.5 10,-0.2 7,-0.2 -0.742 68.7 -54.8-111.5 84.0 5.1 0.2 7.9 72 72 A G T 3 S- 0 0 74 -2,-0.8 -1,-0.1 1,-0.3 -8,-0.1 0.816 99.4 -63.5 50.9 37.9 1.8 2.2 7.8 73 73 A G T 3 S+ 0 0 10 1,-0.2 -9,-2.8 -10,-0.1 2,-0.4 0.618 101.0 132.7 72.3 13.4 2.2 3.4 11.5 74 74 A L B < -L 63 0D 53 -3,-1.5 -3,-0.5 -11,-0.2 -11,-0.2 -0.766 53.0-152.7-102.1 142.9 1.9 -0.1 13.0 75 75 A L S S+ 0 0 48 -13,-2.6 2,-1.1 -2,-0.4 -1,-0.2 0.958 98.5 53.7 -67.6 -49.3 4.2 -1.7 15.6 76 76 A R S S- 0 0 115 -14,-0.3 -1,-0.2 -3,-0.1 -48,-0.2 -0.731 96.4-137.7 -90.6 100.6 3.3 -5.1 14.2 77 77 A c + 0 0 0 -2,-1.1 -53,-0.3 -50,-0.6 -60,-0.2 -0.313 34.1 166.9 -65.9 133.1 4.1 -4.8 10.4 78 78 A K S S+ 0 0 77 -7,-0.2 -59,-0.3 -55,-0.1 2,-0.2 0.476 72.3 32.9-109.8 -20.7 1.6 -6.3 7.9 79 79 A R S S- 0 0 156 -58,-0.2 -58,-0.1 -8,-0.1 -62,-0.1 -0.757 100.0 -75.0-129.8 170.6 3.2 -4.5 4.9 80 80 A F - 0 0 84 -60,-0.4 2,-0.2 -2,-0.2 -8,-0.2 -0.220 54.4-107.2 -68.5 160.5 6.7 -3.4 3.8 81 81 A G - 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