==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PLANT PROTEIN 04-JAN-12 3VCH . COMPND 2 MOLECULE: THAUMATIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: THAUMATOCOCCUS DANIELLII; . AUTHOR L.BELMONTE,E.PECHKOVA,D.SCUDIERI,C.NICOLINI . 207 1 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9877.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 121 58.5 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 . 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 . 15 7.2 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 . 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 28 0, 0.0 40,-3.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 139.5 -16.9 7.4 10.0 2 2 A T E -A 40 0A 47 38,-0.2 197,-2.8 195,-0.1 2,-0.5 -0.835 360.0-168.3-101.5 138.6 -15.6 9.4 12.9 3 3 A F E -Ab 39 199A 0 36,-2.3 36,-2.7 -2,-0.4 2,-0.6 -0.985 9.5-153.8-119.4 117.9 -13.9 12.7 12.5 4 4 A E E -Ab 38 200A 56 195,-3.1 197,-2.5 -2,-0.5 2,-0.6 -0.816 11.2-159.2 -87.4 124.5 -12.1 14.1 15.5 5 5 A I E -Ab 37 201A 0 32,-2.5 32,-2.4 -2,-0.6 2,-0.5 -0.921 10.9-172.0-109.2 120.3 -12.1 17.9 15.2 6 6 A V E -Ab 36 202A 16 195,-2.8 197,-2.7 -2,-0.6 2,-0.8 -0.918 17.2-149.8-120.2 129.0 -9.4 19.5 17.3 7 7 A N E + b 0 203A 0 28,-3.0 27,-2.9 -2,-0.5 197,-0.1 -0.864 25.1 162.9 -98.1 104.0 -8.9 23.2 18.0 8 8 A R + 0 0 138 195,-2.3 196,-0.2 -2,-0.8 -1,-0.1 0.404 42.7 113.1 -97.9 1.6 -5.1 23.9 18.5 9 9 A a S S- 0 0 2 194,-0.3 25,-0.2 1,-0.1 4,-0.1 -0.351 75.8-126.4 -64.7 156.8 -5.6 27.6 17.9 10 10 A S S S+ 0 0 113 23,-0.1 2,-0.3 2,-0.1 23,-0.2 0.552 93.5 62.7 -78.3 -9.2 -5.1 30.0 20.8 11 11 A Y S S- 0 0 93 21,-0.1 2,-0.2 1,-0.0 -2,-0.1 -0.755 95.3 -96.8-114.9 161.6 -8.6 31.4 20.1 12 12 A T - 0 0 44 -2,-0.3 43,-0.5 20,-0.1 2,-0.3 -0.525 39.8-172.8 -73.0 140.5 -12.0 29.9 20.2 13 13 A V E -E 31 0B 0 18,-2.2 18,-3.4 -2,-0.2 2,-0.6 -0.896 22.9-135.0-124.8 164.6 -13.5 28.6 16.9 14 14 A W E -EF 30 53B 32 39,-2.1 39,-1.3 -2,-0.3 16,-0.3 -0.945 27.2-145.1-118.9 103.6 -16.9 27.2 16.1 15 15 A A E -EF 29 52B 0 14,-1.7 14,-1.6 -2,-0.6 2,-0.3 -0.302 15.6-164.4 -66.5 151.9 -16.5 24.1 14.0 16 16 A A E -EF 28 51B 0 35,-2.4 35,-2.1 12,-0.2 2,-0.3 -0.993 10.8-173.8-139.7 146.6 -19.0 23.4 11.3 17 17 A A E + F 0 50B 0 10,-2.2 7,-1.9 -2,-0.3 2,-0.3 -0.975 20.3 143.9-145.5 126.1 -19.8 20.3 9.3 18 18 A S E -EF 23 49B 0 31,-2.5 31,-2.7 -2,-0.3 5,-0.2 -0.977 44.8-146.1-155.3 158.1 -22.2 20.1 6.4 19 19 A K - 0 0 76 3,-2.6 4,-0.1 -2,-0.3 2,-0.1 0.173 63.2-100.1-117.1 15.5 -22.9 18.4 3.1 20 20 A G S S+ 0 0 18 2,-0.6 60,-0.4 29,-0.1 3,-0.1 -0.111 116.4 42.5 108.8 -41.8 -24.6 21.4 1.7 21 21 A D S S+ 0 0 104 1,-0.2 2,-0.3 58,-0.1 58,-0.2 0.218 122.8 22.7-121.3 6.0 -28.2 20.5 2.1 22 22 A A S S- 0 0 35 56,-0.1 -3,-2.6 5,-0.0 -2,-0.6 -0.973 80.6 -99.6-163.5 156.8 -27.9 19.0 5.6 23 23 A A E -E 18 0B 39 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.435 27.6-132.4 -68.5 151.4 -25.8 19.0 8.7 24 24 A L E > S- 0 0 8 -7,-1.9 3,-2.0 53,-0.3 -7,-0.1 -0.966 76.5 -35.3-100.7 127.0 -23.3 16.3 9.4 25 25 A D E 3 S- 0 0 76 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.322 134.5 -16.9 57.1-138.8 -23.9 15.1 13.0 26 26 A A E 3 S- 0 0 27 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.1 0.650 88.7-136.0 -69.6 -10.9 -24.9 18.2 15.1 27 27 A G E < S+ 0 0 0 -3,-2.0 -10,-2.2 49,-0.1 50,-0.6 0.130 70.2 20.4 80.3 -21.6 -23.5 20.4 12.3 28 28 A G E +E 16 0B 3 -12,-0.2 2,-0.3 48,-0.2 -12,-0.2 -0.959 55.8 168.0-174.9 155.6 -21.7 22.8 14.6 29 29 A R E -E 15 0B 85 -14,-1.6 -14,-1.7 -2,-0.3 2,-0.2 -0.917 37.5-101.0-172.0 146.8 -20.2 23.4 18.0 30 30 A Q E -E 14 0B 83 -2,-0.3 2,-0.4 -16,-0.3 -16,-0.2 -0.558 31.7-168.5 -71.3 131.7 -17.9 25.8 20.0 31 31 A L E -E 13 0B 0 -18,-3.4 -18,-2.2 -2,-0.2 3,-0.1 -0.924 6.9-155.5-122.5 107.7 -14.4 24.5 20.5 32 32 A N > - 0 0 62 -2,-0.4 3,-2.4 -20,-0.2 -25,-0.3 -0.257 50.8 -62.0 -69.1 170.5 -12.3 26.5 22.9 33 33 A S T 3 S+ 0 0 68 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.340 128.3 11.2 -56.1 118.7 -8.5 26.4 22.5 34 34 A G T 3 S+ 0 0 52 -27,-2.9 -1,-0.3 1,-0.3 -26,-0.1 0.192 95.7 131.5 97.1 -18.8 -7.5 22.8 23.0 35 35 A E < - 0 0 69 -3,-2.4 -28,-3.0 -29,-0.1 2,-0.3 -0.389 41.1-152.4 -71.7 160.4 -10.9 21.2 22.8 36 36 A S E -A 6 0A 54 -30,-0.2 2,-0.4 -2,-0.1 -30,-0.2 -0.966 7.0-168.7-128.8 140.0 -11.8 18.2 20.7 37 37 A W E -A 5 0A 22 -32,-2.4 -32,-2.5 -2,-0.3 2,-0.5 -0.993 10.1-154.6-130.0 117.1 -15.2 17.3 19.2 38 38 A T E -A 4 0A 72 -2,-0.4 2,-0.3 -34,-0.2 -34,-0.2 -0.824 15.9-173.8 -97.1 127.2 -15.7 13.9 17.7 39 39 A I E -A 3 0A 0 -36,-2.7 -36,-2.3 -2,-0.5 2,-0.5 -0.864 20.1-134.2-115.1 158.5 -18.5 13.6 15.1 40 40 A N E -A 2 0A 96 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.2 -0.960 17.7-164.8-110.5 123.5 -20.0 10.7 13.2 41 41 A V - 0 0 4 -40,-3.1 3,-0.1 -2,-0.5 4,-0.1 -0.910 27.9-111.9-109.1 130.6 -20.5 11.1 9.5 42 42 A E > - 0 0 157 -2,-0.5 3,-1.2 1,-0.1 50,-0.2 -0.343 38.7-105.3 -57.8 137.7 -22.8 8.6 7.7 43 43 A P T 3 S+ 0 0 80 0, 0.0 3,-0.1 0, 0.0 50,-0.1 -0.303 107.3 36.4 -59.2 151.4 -20.9 6.3 5.2 44 44 A G T 3 S+ 0 0 38 1,-0.3 2,-0.3 -3,-0.1 49,-0.1 0.475 77.9 159.5 82.8 0.1 -21.4 7.3 1.6 45 45 A T < - 0 0 8 -3,-1.2 47,-3.0 -4,-0.1 2,-0.5 -0.435 24.9-159.1 -58.8 118.9 -21.4 11.0 2.5 46 46 A N + 0 0 96 -2,-0.3 45,-0.2 45,-0.2 -1,-0.0 -0.889 64.2 3.8-108.4 128.5 -20.7 12.8 -0.7 47 47 A G S S+ 0 0 26 -2,-0.5 -1,-0.2 1,-0.2 44,-0.2 0.915 82.9 169.3 70.6 41.3 -19.3 16.3 -0.9 48 48 A G E - G 0 90B 0 42,-2.7 42,-1.9 -3,-0.3 2,-0.4 -0.503 12.8-165.6 -81.0 153.3 -19.0 16.8 2.9 49 49 A K E -FG 18 89B 38 -31,-2.7 -31,-2.5 40,-0.2 2,-0.4 -0.998 13.2-169.0-141.5 150.2 -17.2 19.8 4.3 50 50 A I E +FG 17 88B 0 38,-1.9 38,-2.7 -2,-0.4 2,-0.3 -0.986 21.3 155.8-133.5 137.8 -15.8 20.8 7.7 51 51 A W E -F 16 0B 0 -35,-2.1 -35,-2.4 -2,-0.4 2,-0.3 -0.949 35.7-109.5-152.8 173.5 -14.5 24.3 8.5 52 52 A A E -F 15 0B 1 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.867 20.2-154.2-109.4 147.3 -13.9 26.7 11.3 53 53 A R E -F 14 0B 0 -39,-1.3 -39,-2.1 -2,-0.3 2,-0.3 -0.941 12.6-151.8-119.3 140.8 -15.8 29.9 12.1 54 54 A T E +K 68 0C 14 14,-0.7 13,-1.8 -2,-0.4 14,-0.9 -0.835 62.5 8.6-116.0 153.5 -14.3 32.8 14.0 55 55 A D E S+ 0 0 87 -43,-0.5 12,-0.7 -2,-0.3 2,-0.3 0.941 80.6 169.3 46.4 64.6 -15.7 35.6 16.2 56 56 A b E -K 66 0C 5 10,-0.2 2,-0.4 -3,-0.2 10,-0.2 -0.763 26.5-163.5-105.1 150.4 -19.2 34.2 16.6 57 57 A Y E +K 65 0C 165 8,-2.2 8,-2.2 -2,-0.3 2,-0.4 -0.993 12.6 180.0-130.4 123.7 -22.1 35.3 18.9 58 58 A F E -K 64 0C 44 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.978 16.9-140.6-120.1 141.3 -24.9 32.9 19.4 59 59 A D > - 0 0 90 4,-2.6 3,-2.1 -2,-0.4 5,-0.0 -0.258 44.1 -80.0 -80.4-179.5 -28.0 33.5 21.6 60 60 A D T 3 S+ 0 0 179 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.707 131.6 50.6 -52.6 -31.3 -29.7 30.8 23.8 61 61 A S T 3 S- 0 0 96 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.394 121.9-105.6 -89.3 -0.1 -31.6 29.3 20.8 62 62 A G S < S+ 0 0 14 -3,-2.1 13,-2.1 1,-0.3 2,-0.4 0.807 77.4 129.9 78.8 31.7 -28.4 29.1 18.7 63 63 A S B +L 74 0D 52 11,-0.2 -4,-2.6 12,-0.1 -1,-0.3 -0.954 27.6 90.7-111.7 138.0 -28.9 32.0 16.4 64 64 A G E -K 58 0C 32 9,-3.0 2,-0.3 -2,-0.4 -6,-0.2 -0.827 62.0 -67.7-179.6-135.0 -26.4 34.6 15.7 65 65 A I E -K 57 0C 105 -8,-2.2 -8,-2.2 -2,-0.3 2,-0.3 -0.998 19.9-157.0-153.1 149.4 -23.5 35.6 13.6 66 66 A b E -K 56 0C 8 -2,-0.3 4,-0.4 -10,-0.2 -10,-0.2 -0.972 19.9-139.9-126.9 139.1 -19.9 34.6 12.7 67 67 A K E S+ 0 0 119 -13,-1.8 2,-0.3 -12,-0.7 -12,-0.2 0.727 93.9 20.9 -70.3 -25.6 -17.3 36.9 11.1 68 68 A T E S+K 54 0C 3 -14,-0.9 -14,-0.7 1,-0.0 -1,-0.2 -0.989 128.0 13.5-139.5 144.4 -16.1 34.1 8.9 69 69 A G S S+ 0 0 0 13,-2.3 -2,-0.1 -2,-0.3 16,-0.1 0.554 72.6 172.3 76.6 10.5 -17.8 30.9 7.8 70 70 A D - 0 0 29 -4,-0.4 12,-2.3 12,-0.3 2,-0.7 -0.268 20.0-159.5 -57.7 131.6 -21.3 31.9 8.9 71 71 A c S > S- 0 0 3 3,-0.4 3,-1.6 10,-0.2 7,-0.2 -0.864 71.6 -51.6-114.6 88.1 -23.8 29.3 7.7 72 72 A G T 3 S- 0 0 75 -2,-0.7 -2,-0.1 1,-0.2 -8,-0.1 0.729 99.0 -67.0 49.5 31.7 -27.1 31.4 7.8 73 73 A G T 3 S+ 0 0 9 1,-0.2 -9,-3.0 -10,-0.1 2,-0.4 0.675 98.4 132.8 68.2 20.4 -26.5 32.5 11.4 74 74 A L B < -L 63 0D 46 -3,-1.6 -3,-0.4 -11,-0.2 -11,-0.2 -0.837 53.8-151.2-103.8 142.0 -26.9 29.0 13.0 75 75 A L S S+ 0 0 50 -13,-2.1 2,-1.1 -2,-0.4 -1,-0.1 0.942 100.1 53.4 -67.1 -46.4 -24.7 27.3 15.6 76 76 A R S S- 0 0 156 -14,-0.3 -1,-0.3 -3,-0.1 -48,-0.2 -0.715 95.9-143.2 -94.5 92.1 -25.7 24.0 14.2 77 77 A c + 0 0 0 -2,-1.1 -53,-0.3 -50,-0.6 -60,-0.2 -0.256 30.8 171.0 -64.9 136.6 -24.9 24.4 10.4 78 78 A K S S+ 0 0 128 -7,-0.2 2,-0.3 -55,-0.1 -59,-0.2 0.421 70.0 32.2-115.0 -11.7 -27.1 22.9 7.7 79 79 A R S S- 0 0 153 -58,-0.2 -58,-0.1 -61,-0.1 -62,-0.1 -0.849 98.2 -71.2-137.4 176.7 -25.5 24.6 4.7 80 80 A F - 0 0 84 -60,-0.4 -8,-0.2 -2,-0.3 2,-0.1 -0.188 54.9-106.8 -72.9 156.9 -22.1 25.7 3.6 81 81 A G - 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