==== 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 4DJ0 . 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) . 9618.0 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 25 0, 0.0 40,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 142.9 -16.8 7.2 10.0 2 2 A T E -A 40 0A 48 38,-0.2 197,-2.8 195,-0.1 2,-0.5 -0.839 360.0-170.5-102.9 140.6 -15.4 9.2 12.9 3 3 A F E -Ab 39 199A 0 36,-2.2 36,-2.8 -2,-0.4 2,-0.7 -0.983 9.8-156.1-125.0 119.8 -13.8 12.6 12.5 4 4 A E E -Ab 38 200A 52 195,-2.5 197,-2.2 -2,-0.5 2,-0.6 -0.830 11.4-159.5 -95.1 120.8 -12.1 13.9 15.5 5 5 A I E -Ab 37 201A 0 32,-3.3 32,-2.8 -2,-0.7 2,-0.4 -0.909 10.7-172.4-109.4 124.8 -12.0 17.7 15.1 6 6 A V E -Ab 36 202A 16 195,-3.0 197,-2.8 -2,-0.6 2,-0.9 -0.943 18.0-149.2-122.7 130.6 -9.4 19.4 17.3 7 7 A N E + b 0 203A 0 28,-2.9 27,-3.4 -2,-0.4 28,-0.2 -0.837 25.3 163.1-100.6 103.8 -8.8 23.1 17.9 8 8 A R + 0 0 119 195,-2.3 196,-0.2 -2,-0.9 -1,-0.2 0.391 43.0 112.4 -94.3 2.1 -5.1 23.7 18.5 9 9 A a S S- 0 0 0 194,-0.2 25,-0.2 2,-0.1 4,-0.1 -0.357 76.8-125.1 -68.2 161.7 -5.5 27.5 17.8 10 10 A S S S+ 0 0 104 197,-0.3 2,-0.3 23,-0.1 23,-0.2 0.573 93.8 63.7 -82.4 -5.8 -5.0 29.9 20.7 11 11 A Y S S- 0 0 93 21,-0.1 -2,-0.1 1,-0.0 2,-0.1 -0.780 95.0 -98.0-114.9 157.2 -8.5 31.3 20.0 12 12 A T - 0 0 45 -2,-0.3 43,-0.4 21,-0.1 2,-0.3 -0.461 39.9-173.1 -66.0 145.1 -12.0 29.7 20.1 13 13 A V E -E 31 0B 0 18,-2.1 18,-3.3 -2,-0.1 2,-0.7 -0.950 22.8-133.8-131.4 158.6 -13.5 28.4 16.8 14 14 A W E -EF 30 53B 33 39,-2.4 39,-1.1 -2,-0.3 16,-0.3 -0.942 27.1-144.4-111.8 108.2 -16.9 27.1 16.1 15 15 A A E -EF 29 52B 0 14,-1.8 14,-1.6 -2,-0.7 2,-0.3 -0.347 15.7-165.0 -70.9 155.9 -16.5 24.0 14.0 16 16 A A E -EF 28 51B 0 35,-2.4 35,-1.8 12,-0.2 2,-0.4 -0.987 11.2-175.3-142.7 145.0 -19.0 23.2 11.3 17 17 A A E + F 0 50B 0 10,-2.1 7,-2.2 -2,-0.3 2,-0.3 -0.965 21.3 142.2-146.2 122.7 -19.7 20.1 9.3 18 18 A S E -EF 23 49B 0 31,-2.2 31,-2.4 -2,-0.4 5,-0.2 -0.986 46.6-143.9-153.3 159.8 -22.3 19.9 6.4 19 19 A K - 0 0 74 3,-2.2 4,-0.1 -2,-0.3 60,-0.1 0.142 63.5 -99.8-113.7 15.9 -22.8 18.3 3.1 20 20 A G S S+ 0 0 15 2,-0.5 60,-0.3 29,-0.1 3,-0.1 -0.077 117.3 44.3 103.4 -36.0 -24.6 21.4 1.8 21 21 A D S S+ 0 0 102 1,-0.2 2,-0.3 58,-0.1 58,-0.2 0.246 121.5 23.6-117.9 5.9 -28.2 20.3 2.1 22 22 A A S S- 0 0 33 56,-0.1 -3,-2.2 5,-0.0 -2,-0.5 -0.973 81.3-101.8-160.6 156.7 -27.9 18.8 5.6 23 23 A A E -E 18 0B 25 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.422 29.6-132.6 -69.4 152.6 -25.8 18.9 8.8 24 24 A L E > S- 0 0 9 -7,-2.2 3,-2.0 53,-0.3 -7,-0.1 -0.966 77.1 -32.1 -99.9 134.3 -23.3 16.1 9.4 25 25 A D E 3 S- 0 0 75 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.331 135.9 -18.4 51.8-140.7 -23.8 14.9 13.0 26 26 A A E 3 S- 0 0 25 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.1 0.628 87.9-132.7 -70.2 -11.7 -24.9 18.0 15.0 27 27 A G E < S+ 0 0 0 -3,-2.0 -10,-2.1 49,-0.2 50,-0.7 0.060 72.9 16.6 86.0 -25.5 -23.5 20.3 12.3 28 28 A G E +E 16 0B 4 -12,-0.2 2,-0.3 48,-0.2 -12,-0.2 -0.951 54.7 172.2-173.6 157.3 -21.6 22.7 14.6 29 29 A R E -E 15 0B 87 -14,-1.6 -14,-1.8 -2,-0.3 2,-0.2 -0.930 38.0-104.3-168.9 144.1 -20.1 23.1 18.1 30 30 A Q E -E 14 0B 80 -2,-0.3 2,-0.4 -16,-0.3 -16,-0.3 -0.590 31.6-165.4 -71.7 144.3 -17.9 25.6 19.9 31 31 A L E -E 13 0B 0 -18,-3.3 -18,-2.1 -2,-0.2 3,-0.1 -0.959 5.8-155.4-130.5 107.9 -14.3 24.4 20.4 32 32 A N > - 0 0 62 -2,-0.4 3,-2.4 -20,-0.2 -25,-0.3 -0.335 51.2 -59.9 -74.9 168.7 -12.3 26.4 22.9 33 33 A S T 3 S+ 0 0 68 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.332 128.6 9.6 -52.4 121.4 -8.4 26.3 22.5 34 34 A G T 3 S+ 0 0 52 -27,-3.4 -1,-0.3 1,-0.3 -26,-0.1 0.242 95.4 134.9 94.1 -10.8 -7.3 22.7 22.8 35 35 A E < - 0 0 72 -3,-2.4 -28,-2.9 -28,-0.2 2,-0.4 -0.409 39.7-153.1 -76.8 153.0 -10.8 21.1 22.7 36 36 A S E -A 6 0A 57 -30,-0.2 2,-0.4 -2,-0.1 -30,-0.2 -0.978 7.8-170.4-125.8 139.1 -11.6 18.0 20.6 37 37 A W E -A 5 0A 24 -32,-2.8 -32,-3.3 -2,-0.4 2,-0.6 -0.997 10.0-154.1-131.8 119.0 -15.1 17.2 19.3 38 38 A T E -A 4 0A 73 -2,-0.4 2,-0.3 -34,-0.3 -34,-0.2 -0.856 15.9-174.4-101.4 123.2 -15.6 13.7 17.7 39 39 A I E -A 3 0A 0 -36,-2.8 -36,-2.2 -2,-0.6 2,-0.5 -0.823 20.7-132.0-111.2 160.9 -18.4 13.5 15.1 40 40 A N E -A 2 0A 96 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.2 -0.948 18.2-166.1-110.4 126.8 -19.9 10.6 13.3 41 41 A V - 0 0 4 -40,-2.8 3,-0.1 -2,-0.5 4,-0.1 -0.958 28.1-112.0-114.4 127.6 -20.4 11.0 9.5 42 42 A E > - 0 0 156 -2,-0.5 3,-1.4 1,-0.1 50,-0.2 -0.279 36.7-103.4 -58.9 138.7 -22.7 8.4 7.7 43 43 A P T 3 S+ 0 0 78 0, 0.0 3,-0.1 0, 0.0 50,-0.1 -0.271 108.2 34.6 -57.4 149.0 -20.9 6.0 5.2 44 44 A G T 3 S+ 0 0 36 1,-0.2 2,-0.2 -3,-0.1 49,-0.1 0.415 76.6 159.2 81.8 0.2 -21.4 7.1 1.6 45 45 A T < - 0 0 9 -3,-1.4 47,-2.9 46,-0.1 2,-0.5 -0.408 23.9-161.1 -62.1 124.9 -21.4 10.9 2.4 46 46 A K + 0 0 136 45,-0.2 45,-0.2 1,-0.2 -1,-0.1 -0.892 65.9 4.6-112.2 124.3 -20.6 12.6 -0.9 47 47 A G S S+ 0 0 27 -2,-0.5 -1,-0.2 1,-0.2 44,-0.2 0.871 82.1 164.4 76.2 36.3 -19.3 16.2 -0.9 48 48 A G E - G 0 90B 0 42,-2.5 42,-2.3 -3,-0.3 2,-0.3 -0.514 14.6-168.5 -84.1 158.1 -19.1 16.7 2.9 49 49 A K E -FG 18 89B 38 -31,-2.4 -31,-2.2 40,-0.2 2,-0.4 -0.993 12.5-163.8-146.9 143.8 -17.0 19.6 4.3 50 50 A I E +FG 17 88B 0 38,-2.0 38,-2.8 -2,-0.3 2,-0.3 -0.989 22.3 158.8-124.7 142.5 -15.7 20.6 7.7 51 51 A W E -F 16 0B 0 -35,-1.8 -35,-2.4 -2,-0.4 2,-0.3 -0.941 35.2-110.9-151.7 174.2 -14.5 24.1 8.5 52 52 A A E -F 15 0B 0 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.814 20.7-155.0-106.8 147.0 -13.9 26.6 11.3 53 53 A R E -F 14 0B 0 -39,-1.1 -39,-2.4 -2,-0.3 2,-0.3 -0.959 12.8-151.1-118.1 144.8 -15.8 29.7 12.0 54 54 A T E +K 68 0C 15 14,-0.8 13,-1.8 -2,-0.4 14,-1.2 -0.863 62.4 9.8-118.1 150.9 -14.3 32.6 13.9 55 55 A D E S+ 0 0 84 -43,-0.4 12,-0.5 -2,-0.3 2,-0.3 0.922 79.5 171.1 52.4 63.0 -15.7 35.4 16.1 56 56 A b E -K 66 0C 5 10,-0.2 2,-0.4 -3,-0.2 10,-0.3 -0.709 25.3-164.8-102.4 151.0 -19.2 34.0 16.5 57 57 A Y E +K 65 0C 168 8,-2.3 8,-2.5 -2,-0.3 2,-0.4 -0.987 12.7 179.5-132.1 127.1 -22.1 35.1 18.8 58 58 A F E -K 64 0C 46 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.953 19.2-137.6-122.1 138.7 -25.0 32.8 19.4 59 59 A D > - 0 0 79 4,-2.9 3,-2.4 -2,-0.4 4,-0.1 -0.305 46.6 -80.7 -79.2 178.3 -28.1 33.4 21.5 60 60 A D T 3 S+ 0 0 172 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.651 130.9 53.9 -55.6 -20.6 -29.6 30.6 23.8 61 61 A S T 3 S- 0 0 94 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.397 121.6-103.1 -95.6 7.7 -31.4 29.1 20.8 62 62 A G S < S+ 0 0 16 -3,-2.4 13,-2.5 1,-0.3 2,-0.4 0.812 80.4 128.0 83.0 26.7 -28.3 28.7 18.7 63 63 A S B +L 74 0D 53 11,-0.2 -4,-2.9 -4,-0.1 -1,-0.3 -0.961 28.5 86.5-118.2 138.9 -29.0 31.7 16.4 64 64 A G E -K 58 0C 34 9,-2.6 2,-0.3 -2,-0.4 -6,-0.2 -0.808 64.8 -68.0 172.8-136.3 -26.5 34.5 15.7 65 65 A I E -K 57 0C 100 -8,-2.5 -8,-2.3 -2,-0.2 2,-0.3 -0.994 21.2-157.1-155.1 147.0 -23.5 35.5 13.5 66 66 A b E -K 56 0C 7 -2,-0.3 4,-0.4 -10,-0.3 -10,-0.2 -0.966 21.4-137.0-122.0 146.1 -19.8 34.5 12.7 67 67 A K E S+ 0 0 119 -13,-1.8 2,-0.3 -12,-0.5 -12,-0.2 0.784 94.5 25.8 -72.6 -25.7 -17.2 36.8 11.1 68 68 A T E S+K 54 0C 3 -14,-1.2 -14,-0.8 1,-0.1 -1,-0.2 -0.995 127.3 7.7-137.2 144.8 -16.1 33.9 8.9 69 69 A G S S+ 0 0 0 13,-2.1 -2,-0.1 -2,-0.3 -1,-0.1 0.571 72.2 175.4 69.3 15.3 -17.8 30.8 7.7 70 70 A D - 0 0 22 -4,-0.4 12,-2.3 11,-0.2 2,-0.8 -0.237 20.0-155.6 -51.4 131.0 -21.3 31.8 8.9 71 71 A c S > S- 0 0 3 3,-0.4 3,-1.5 10,-0.2 7,-0.2 -0.753 70.2 -54.1-113.0 82.0 -23.9 29.2 7.8 72 72 A G T 3 S- 0 0 73 -2,-0.8 -1,-0.1 1,-0.2 -8,-0.1 0.807 99.3 -65.0 53.4 35.7 -27.1 31.2 7.8 73 73 A G T 3 S+ 0 0 10 1,-0.2 -9,-2.6 -10,-0.1 2,-0.4 0.639 99.4 133.7 69.2 16.2 -26.6 32.3 11.4 74 74 A L B < -L 63 0D 59 -3,-1.5 -3,-0.4 -11,-0.2 -11,-0.2 -0.799 52.8-152.2-102.6 141.7 -26.9 28.9 13.0 75 75 A L S S+ 0 0 47 -13,-2.5 2,-1.1 -2,-0.4 -1,-0.2 0.942 99.1 53.8 -65.8 -45.7 -24.7 27.3 15.6 76 76 A R S S- 0 0 118 -14,-0.4 -1,-0.2 -3,-0.1 -48,-0.2 -0.759 96.6-138.7 -95.8 100.1 -25.6 23.9 14.2 77 77 A c + 0 0 0 -2,-1.1 -53,-0.3 -50,-0.7 -60,-0.2 -0.341 33.9 167.2 -67.7 135.7 -24.8 24.2 10.4 78 78 A K S S+ 0 0 86 -7,-0.2 2,-0.3 -55,-0.1 -59,-0.2 0.405 71.2 33.5-115.2 -15.5 -27.2 22.8 7.8 79 79 A R S S- 0 0 157 -58,-0.2 -58,-0.1 -8,-0.1 -62,-0.1 -0.830 99.4 -74.2-132.3 172.4 -25.6 24.5 4.8 80 80 A F - 0 0 85 -60,-0.3 2,-0.2 -2,-0.3 -8,-0.2 -0.215 55.0-108.3 -70.3 158.7 -22.1 25.6 3.7 81 81 A G - 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