==== 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 4DIZ . 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) . 9671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 120 58.0 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 . 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 27 0, 0.0 40,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 147.9 -21.7 12.1 -10.0 2 2 A T E -A 40 0A 48 38,-0.2 197,-2.7 195,-0.1 2,-0.5 -0.845 360.0-170.1-107.1 142.9 -19.7 13.5 -12.9 3 3 A F E -Ab 39 199A 0 36,-2.1 36,-2.8 -2,-0.4 2,-0.7 -0.982 9.8-156.0-126.6 116.2 -16.3 15.1 -12.5 4 4 A E E -Ab 38 200A 54 195,-2.6 197,-2.2 -2,-0.5 2,-0.6 -0.831 11.4-159.0 -93.5 120.1 -15.0 16.8 -15.5 5 5 A I E -Ab 37 201A 0 32,-3.3 32,-2.7 -2,-0.7 2,-0.4 -0.899 11.1-172.7-105.7 122.3 -11.2 16.9 -15.2 6 6 A V E -Ab 36 202A 15 195,-2.9 197,-2.9 -2,-0.6 2,-0.9 -0.947 17.4-150.8-120.0 131.7 -9.6 19.6 -17.3 7 7 A N E + b 0 203A 0 28,-2.8 27,-3.3 -2,-0.4 28,-0.2 -0.827 24.6 163.4-102.4 102.8 -5.8 20.1 -17.8 8 8 A R + 0 0 120 195,-2.3 196,-0.2 -2,-0.9 -1,-0.2 0.410 43.1 112.6 -94.7 4.1 -5.2 23.8 -18.5 9 9 A a S S- 0 0 0 194,-0.2 25,-0.2 2,-0.1 4,-0.1 -0.356 76.9-124.8 -69.2 159.3 -1.4 23.4 -17.8 10 10 A S S S+ 0 0 104 197,-0.3 2,-0.3 23,-0.1 23,-0.2 0.543 93.5 63.0 -80.6 -4.9 1.0 23.9 -20.6 11 11 A Y S S- 0 0 91 21,-0.1 2,-0.2 1,-0.0 -2,-0.1 -0.798 94.9 -97.2-115.7 157.1 2.4 20.4 -19.9 12 12 A T - 0 0 44 -2,-0.3 43,-0.4 21,-0.1 2,-0.3 -0.464 39.6-172.7 -64.6 143.7 0.8 16.9 -20.1 13 13 A V E -E 31 0B 0 18,-2.4 18,-3.5 -2,-0.2 2,-0.6 -0.939 22.3-134.6-129.7 159.7 -0.5 15.5 -16.8 14 14 A W E -EF 30 53B 32 39,-2.3 39,-1.2 -2,-0.3 16,-0.3 -0.949 27.0-143.2-112.3 108.9 -1.9 12.0 -16.1 15 15 A A E -EF 29 52B 0 14,-1.8 14,-1.7 -2,-0.6 2,-0.3 -0.355 15.9-163.6 -69.3 153.5 -5.0 12.4 -14.0 16 16 A A E -EF 28 51B 0 35,-2.4 35,-1.8 12,-0.2 2,-0.4 -0.982 11.1-175.6-142.2 140.1 -5.7 9.9 -11.3 17 17 A A E + F 0 50B 0 10,-2.2 7,-2.3 -2,-0.3 2,-0.3 -0.966 21.1 141.6-141.5 125.8 -8.9 9.1 -9.3 18 18 A S E -EF 23 49B 0 31,-2.2 31,-2.3 -2,-0.4 5,-0.2 -0.983 46.3-145.2-155.7 159.8 -9.1 6.6 -6.4 19 19 A K - 0 0 77 3,-2.2 2,-0.2 -2,-0.3 4,-0.1 0.122 63.8 -99.8-116.5 16.6 -10.7 6.1 -3.1 20 20 A G S S+ 0 0 13 2,-0.5 60,-0.4 29,-0.1 58,-0.1 -0.175 116.9 44.3 103.9 -40.1 -7.6 4.3 -1.8 21 21 A D S S+ 0 0 98 -2,-0.2 2,-0.3 1,-0.2 58,-0.2 0.208 121.6 23.7-114.8 7.8 -8.6 0.6 -2.1 22 22 A A S S- 0 0 32 56,-0.3 -3,-2.2 5,-0.0 -2,-0.5 -0.972 81.4 -99.7-163.6 157.7 -10.1 0.9 -5.7 23 23 A A E -E 18 0B 29 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.386 28.9-133.9 -70.2 151.6 -10.1 3.0 -8.8 24 24 A L E > S- 0 0 9 -7,-2.3 3,-2.1 53,-0.3 -7,-0.2 -0.967 77.1 -32.2-101.6 135.0 -12.8 5.6 -9.4 25 25 A D E 3 S- 0 0 72 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.357 135.7 -19.4 52.4-140.6 -14.0 5.2 -13.0 26 26 A A E 3 S- 0 0 26 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.1 0.586 88.1-131.2 -70.9 -10.8 -10.9 4.0 -15.0 27 27 A G E < S+ 0 0 0 -3,-2.1 -10,-2.2 49,-0.2 50,-0.6 0.061 72.8 14.6 87.5 -28.3 -8.6 5.3 -12.3 28 28 A G E +E 16 0B 4 -12,-0.2 2,-0.3 48,-0.2 -12,-0.2 -0.962 54.3 170.6-173.3 159.4 -6.3 7.3 -14.6 29 29 A R E -E 15 0B 86 -14,-1.7 -14,-1.8 -2,-0.3 2,-0.2 -0.925 38.4-100.7-172.1 146.6 -5.7 8.8 -18.1 30 30 A Q E -E 14 0B 81 -2,-0.3 2,-0.4 -16,-0.3 -16,-0.3 -0.575 30.9-167.0 -71.9 141.3 -3.3 11.0 -19.9 31 31 A L E -E 13 0B 0 -18,-3.5 -18,-2.4 -2,-0.2 3,-0.1 -0.944 6.7-157.1-128.9 108.7 -4.5 14.7 -20.4 32 32 A N > - 0 0 60 -2,-0.4 3,-2.5 -20,-0.2 -25,-0.3 -0.304 52.1 -59.0 -74.3 168.5 -2.5 16.7 -22.9 33 33 A S T 3 S+ 0 0 69 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.308 128.7 10.1 -54.1 122.9 -2.6 20.5 -22.5 34 34 A G T 3 S+ 0 0 50 -27,-3.3 -1,-0.3 1,-0.3 -26,-0.1 0.247 94.6 134.6 95.4 -15.9 -6.2 21.6 -22.9 35 35 A E < - 0 0 73 -3,-2.5 -28,-2.8 -28,-0.2 2,-0.4 -0.411 40.0-153.2 -73.4 151.8 -7.8 18.1 -22.8 36 36 A S E -A 6 0A 56 -30,-0.2 2,-0.4 -2,-0.1 -30,-0.2 -0.976 8.2-171.5-123.7 138.3 -10.9 17.3 -20.7 37 37 A W E -A 5 0A 24 -32,-2.7 -32,-3.3 -2,-0.4 2,-0.6 -0.998 10.6-153.7-131.5 118.8 -11.8 13.8 -19.3 38 38 A T E -A 4 0A 73 -2,-0.4 2,-0.3 -34,-0.3 -34,-0.2 -0.861 15.6-172.8-100.8 123.4 -15.2 13.3 -17.7 39 39 A I E -A 3 0A 0 -36,-2.8 -36,-2.1 -2,-0.6 2,-0.5 -0.810 19.8-132.7-110.1 160.1 -15.4 10.5 -15.1 40 40 A N E -A 2 0A 97 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.3 -0.957 18.0-167.4-110.9 126.7 -18.3 9.0 -13.3 41 41 A V - 0 0 3 -40,-2.7 3,-0.1 -2,-0.5 4,-0.1 -0.965 28.5-112.5-115.2 125.9 -18.0 8.5 -9.5 42 42 A E > - 0 0 156 -2,-0.5 3,-1.4 1,-0.1 50,-0.2 -0.259 36.8-103.2 -56.2 136.7 -20.5 6.3 -7.7 43 43 A P T 3 S+ 0 0 79 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.292 108.3 35.0 -55.5 148.0 -22.9 8.0 -5.3 44 44 A G T 3 S+ 0 0 37 1,-0.3 2,-0.2 -3,-0.1 49,-0.1 0.445 76.8 158.8 85.6 0.4 -21.8 7.5 -1.6 45 45 A T < - 0 0 9 -3,-1.4 47,-2.9 46,-0.1 2,-0.4 -0.425 23.6-162.1 -62.9 123.7 -18.1 7.5 -2.5 46 46 A K + 0 0 134 45,-0.2 45,-0.2 -2,-0.2 -1,-0.0 -0.903 65.7 6.9-110.5 129.6 -16.3 8.3 0.8 47 47 A G S S+ 0 0 29 -2,-0.4 44,-0.2 1,-0.2 -1,-0.2 0.869 83.0 164.8 71.7 33.7 -12.7 9.5 0.9 48 48 A G E - G 0 90B 1 42,-2.5 42,-2.3 -3,-0.3 2,-0.3 -0.524 14.2-169.2 -80.1 155.1 -12.3 9.9 -2.9 49 49 A K E -FG 18 89B 41 -31,-2.3 -31,-2.2 40,-0.2 2,-0.4 -0.997 13.6-164.1-145.6 144.7 -9.3 11.9 -4.3 50 50 A I E +FG 17 88B 0 38,-2.1 38,-2.9 -2,-0.3 2,-0.3 -0.988 22.4 158.2-126.8 140.6 -8.3 13.2 -7.7 51 51 A W E -F 16 0B 0 -35,-1.8 -35,-2.4 -2,-0.4 2,-0.3 -0.955 35.3-111.7-150.6 171.0 -4.8 14.4 -8.5 52 52 A A E -F 15 0B 1 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.804 20.0-154.7-103.2 147.3 -2.4 15.0 -11.3 53 53 A R E -F 14 0B 0 -39,-1.2 -39,-2.3 -2,-0.3 2,-0.3 -0.954 12.6-151.1-117.0 144.7 0.7 13.1 -12.0 54 54 A T E +K 68 0C 18 14,-0.7 13,-1.6 -2,-0.4 14,-1.2 -0.836 63.5 9.9-116.5 152.6 3.7 14.6 -13.9 55 55 A D E S+ 0 0 80 -43,-0.4 12,-0.6 -2,-0.3 2,-0.3 0.908 79.2 172.4 46.8 64.2 6.5 13.1 -16.1 56 56 A b E -K 66 0C 5 10,-0.2 2,-0.4 -3,-0.2 10,-0.3 -0.710 24.1-164.8 -97.5 150.7 5.0 9.7 -16.5 57 57 A Y E +K 65 0C 170 8,-2.6 8,-2.2 -2,-0.3 2,-0.4 -0.991 13.2 178.5-130.5 126.7 6.2 6.8 -18.8 58 58 A F E -K 64 0C 48 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.969 18.7-139.9-123.6 139.1 3.9 3.9 -19.4 59 59 A D > - 0 0 80 4,-3.0 3,-2.0 -2,-0.4 4,-0.1 -0.283 47.1 -80.1 -79.8-177.8 4.4 0.8 -21.6 60 60 A D T 3 S+ 0 0 172 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.612 129.8 55.1 -60.1 -17.6 1.7 -0.7 -23.8 61 61 A S T 3 S- 0 0 93 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.467 121.5-101.9 -95.5 4.0 0.1 -2.5 -20.7 62 62 A G S < S+ 0 0 17 -3,-2.0 13,-2.6 1,-0.3 2,-0.4 0.777 81.7 128.6 85.9 22.7 -0.3 0.6 -18.6 63 63 A S B +L 74 0D 52 11,-0.2 -4,-3.0 -4,-0.1 -1,-0.3 -0.947 26.9 81.9-117.1 138.6 2.8 -0.0 -16.4 64 64 A G E -K 58 0C 36 9,-2.8 2,-0.3 -2,-0.4 -6,-0.2 -0.818 65.8 -71.3 171.7-132.6 5.6 2.4 -15.7 65 65 A I E -K 57 0C 101 -8,-2.2 -8,-2.6 -2,-0.2 2,-0.3 -0.992 20.2-154.8-159.1 150.9 6.4 5.4 -13.4 66 66 A b E -K 56 0C 7 -2,-0.3 4,-0.4 -10,-0.3 -10,-0.2 -0.972 22.9-133.6-127.5 148.2 5.6 9.1 -12.8 67 67 A K E S+ 0 0 120 -13,-1.6 2,-0.3 -12,-0.6 -12,-0.2 0.777 95.1 26.3 -72.5 -26.6 7.9 11.7 -11.1 68 68 A T E S+K 54 0C 3 -14,-1.2 -14,-0.7 1,-0.1 -1,-0.2 -0.992 127.2 6.9-133.6 146.3 5.0 12.8 -8.9 69 69 A G S S+ 0 0 0 13,-2.2 -2,-0.1 -2,-0.3 16,-0.1 0.582 73.0 173.8 69.4 15.3 1.8 11.1 -7.7 70 70 A D - 0 0 22 -4,-0.4 12,-2.3 12,-0.3 2,-0.8 -0.251 21.3-153.6 -56.8 134.1 2.8 7.7 -9.0 71 71 A c > - 0 0 4 3,-0.5 3,-1.4 10,-0.2 7,-0.2 -0.735 69.5 -51.8-112.5 84.2 0.2 5.1 -7.9 72 72 A G T 3 S- 0 0 76 -2,-0.8 -1,-0.1 1,-0.2 -8,-0.1 0.823 100.4 -66.4 54.8 34.8 2.2 1.8 -7.8 73 73 A G T 3 S+ 0 0 12 1,-0.2 -9,-2.8 -10,-0.1 2,-0.3 0.649 100.7 133.3 67.3 17.0 3.5 2.3 -11.4 74 74 A L B < -L 63 0D 54 -3,-1.4 -3,-0.5 -11,-0.2 -11,-0.2 -0.762 54.0-151.4-102.7 143.2 -0.0 2.0 -13.0 75 75 A L S S+ 0 0 45 -13,-2.6 2,-1.1 -2,-0.3 -1,-0.2 0.944 98.7 54.3 -66.2 -49.0 -1.7 4.2 -15.6 76 76 A R S S- 0 0 125 -14,-0.3 -1,-0.2 -60,-0.1 -48,-0.2 -0.731 96.0-139.1 -91.6 96.9 -5.1 3.3 -14.2 77 77 A c + 0 0 0 -2,-1.1 -53,-0.3 -50,-0.6 -60,-0.2 -0.334 34.0 166.6 -65.5 133.6 -4.7 4.1 -10.4 78 78 A K S S+ 0 0 82 -7,-0.2 -59,-0.3 -55,-0.1 -56,-0.3 0.438 72.0 34.2-110.2 -25.3 -6.2 1.7 -7.8 79 79 A R S S- 0 0 157 -58,-0.2 -58,-0.1 -8,-0.1 -62,-0.1 -0.778 100.1 -74.7-125.4 171.3 -4.5 3.2 -4.8 80 80 A F - 0 0 79 -60,-0.4 2,-0.2 -2,-0.2 -8,-0.2 -0.176 54.3-106.3 -66.8 160.4 -3.4 6.8 -3.8 81 81 A G - 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