==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PLANT PROTEIN 27-OCT-11 3VJQ . COMPND 2 MOLECULE: THAUMATIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: THAUMATOCOCCUS DANIELLII; . AUTHOR T.MASUDA,B.MIKAMI,F.TANI . 207 1 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9732.0 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 . 17 8.2 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 . 0 0.0 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 26 0, 0.0 40,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 147.8 10.5 9.8 -7.8 2 2 A T E -A 40 0A 61 38,-0.2 197,-2.6 195,-0.1 2,-0.5 -0.863 360.0-174.2-101.1 132.0 11.0 6.2 -8.7 3 3 A F E -Ab 39 199A 0 36,-2.4 36,-2.8 -2,-0.5 2,-0.5 -0.993 8.5-159.9-121.9 121.7 8.9 4.5 -11.3 4 4 A E E -Ab 38 200A 50 195,-2.4 197,-2.5 -2,-0.5 2,-0.5 -0.903 7.6-162.9 -98.0 126.3 9.3 0.7 -11.8 5 5 A I E -Ab 37 201A 0 32,-2.9 32,-2.4 -2,-0.5 2,-0.5 -0.965 10.9-173.2-114.8 117.0 8.0 -0.3 -15.3 6 6 A V E -Ab 36 202A 5 195,-2.7 197,-3.0 -2,-0.5 2,-0.9 -0.954 18.1-152.5-123.5 126.0 7.3 -4.1 -15.5 7 7 A N E + b 0 203A 0 28,-3.0 27,-2.5 -2,-0.5 28,-0.1 -0.833 24.6 161.9 -97.5 103.2 6.4 -6.1 -18.6 8 8 A R + 0 0 129 195,-2.5 196,-0.2 -2,-0.9 -1,-0.1 0.355 42.1 114.0 -96.8 4.8 4.4 -9.1 -17.5 9 9 A a S S- 0 0 1 2,-0.2 25,-0.3 194,-0.2 4,-0.1 -0.323 75.5-125.2 -69.4 160.0 3.0 -9.7 -21.1 10 10 A S S S+ 0 0 117 23,-0.1 23,-0.3 2,-0.1 2,-0.3 0.736 93.8 65.5 -74.1 -25.1 4.0 -12.7 -23.1 11 11 A Y S S- 0 0 96 21,-0.1 -2,-0.2 1,-0.1 2,-0.1 -0.655 94.4-100.8 -96.6 154.5 5.2 -10.4 -25.9 12 12 A T - 0 0 41 -2,-0.3 43,-0.4 21,-0.1 2,-0.4 -0.457 37.9-168.8 -62.4 141.7 8.1 -8.0 -25.9 13 13 A V E -E 31 0B 0 18,-2.3 18,-3.0 -2,-0.1 2,-0.8 -0.988 21.4-136.4-131.5 153.9 7.2 -4.4 -25.4 14 14 A W E -EF 30 53B 29 39,-2.6 39,-0.9 -2,-0.4 16,-0.3 -0.895 29.2-145.6-105.7 99.0 9.4 -1.3 -25.9 15 15 A A E -EF 29 52B 0 14,-2.2 14,-1.8 -2,-0.8 2,-0.3 -0.374 15.3-163.8 -65.3 154.2 8.5 0.9 -22.9 16 16 A A E -EF 28 51B 0 35,-2.3 35,-1.9 12,-0.2 2,-0.3 -0.989 12.5-175.2-142.2 146.6 8.6 4.7 -23.3 17 17 A A E + F 0 50B 0 10,-2.2 7,-2.2 -2,-0.3 2,-0.3 -0.955 21.4 145.6-147.3 121.7 8.7 7.5 -20.9 18 18 A S E -EF 23 49B 0 31,-2.2 31,-2.6 -2,-0.3 5,-0.2 -0.982 46.2-146.3-151.8 156.5 8.4 11.2 -21.9 19 19 A K - 0 0 81 3,-2.6 2,-0.2 59,-0.4 4,-0.1 0.134 63.7-101.1-112.2 20.2 7.0 14.6 -20.9 20 20 A G S S+ 0 0 12 2,-0.5 60,-0.4 58,-0.3 3,-0.1 -0.137 117.4 45.5 98.4 -36.6 6.3 15.5 -24.5 21 21 A D S S+ 0 0 107 1,-0.2 2,-0.3 -2,-0.2 58,-0.2 0.263 122.3 18.0-114.8 4.7 9.4 17.8 -25.1 22 22 A A S S- 0 0 34 56,-0.7 -3,-2.6 5,-0.0 -2,-0.5 -0.960 81.4 -95.4-166.6 154.4 12.0 15.5 -23.6 23 23 A A E -E 18 0B 38 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.377 29.9-131.4 -63.0 150.6 12.6 11.9 -22.5 24 24 A L E > S- 0 0 9 -7,-2.2 3,-2.3 53,-0.3 -7,-0.1 -0.952 78.1 -35.4 -97.5 127.5 12.1 10.9 -18.8 25 25 A D E 3 S- 0 0 86 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.324 136.1 -14.1 54.7-135.0 15.3 9.0 -17.9 26 26 A A E 3 S- 0 0 40 1,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.550 88.0-133.7 -75.6 -8.8 16.5 7.1 -20.9 27 27 A G E < S+ 0 0 0 -3,-2.3 -10,-2.2 49,-0.2 50,-0.5 0.028 72.9 17.7 84.6 -30.8 13.1 7.6 -22.7 28 28 A G E -E 16 0B 0 -2,-0.5 2,-0.3 -12,-0.2 -12,-0.2 -0.980 55.6-179.5-165.6 161.4 12.7 4.0 -23.8 29 29 A R E -E 15 0B 74 -14,-1.8 -14,-2.2 -2,-0.3 2,-0.3 -0.909 32.7-113.2-167.3 131.9 13.9 0.5 -23.3 30 30 A Q E -E 14 0B 85 -2,-0.3 2,-0.5 -16,-0.3 -16,-0.2 -0.554 31.3-168.0 -64.9 128.7 13.1 -3.0 -24.7 31 31 A L E -E 13 0B 0 -18,-3.0 -18,-2.3 -2,-0.3 3,-0.1 -0.938 4.2-158.9-121.1 104.1 11.4 -5.2 -22.1 32 32 A N > - 0 0 64 -2,-0.5 3,-2.7 -20,-0.2 -25,-0.2 -0.294 53.6 -55.9 -68.1 168.5 11.2 -8.9 -23.0 33 33 A S T 3 S+ 0 0 67 -23,-0.3 -25,-0.2 1,-0.3 -1,-0.2 -0.239 129.1 10.0 -51.8 128.6 8.5 -10.9 -21.2 34 34 A G T 3 S+ 0 0 48 -27,-2.5 -1,-0.3 -25,-0.3 2,-0.1 0.250 98.0 129.3 85.4 -6.3 9.0 -10.6 -17.5 35 35 A E < - 0 0 71 -3,-2.7 -28,-3.0 -28,-0.1 2,-0.3 -0.436 38.9-158.0 -82.4 155.8 11.6 -7.8 -17.6 36 36 A S E -A 6 0A 47 -30,-0.2 2,-0.4 -2,-0.1 -30,-0.2 -0.877 9.6-158.0-130.2 164.8 11.5 -4.6 -15.7 37 37 A W E -A 5 0A 21 -32,-2.4 -32,-2.9 -2,-0.3 2,-0.5 -0.984 7.8-156.7-141.6 119.8 13.0 -1.1 -15.9 38 38 A T E -A 4 0A 81 -2,-0.4 2,-0.3 -34,-0.2 -34,-0.2 -0.903 19.2-177.7-105.5 126.0 13.3 1.3 -13.0 39 39 A I E -A 3 0A 4 -36,-2.8 -36,-2.4 -2,-0.5 2,-0.5 -0.827 26.1-128.4-118.9 158.3 13.6 5.0 -13.8 40 40 A N E -A 2 0A 77 -2,-0.3 2,-0.5 -38,-0.2 -38,-0.2 -0.931 20.8-165.3-102.0 127.4 14.1 8.2 -12.0 41 41 A V - 0 0 1 -40,-2.8 3,-0.1 -2,-0.5 4,-0.1 -0.967 26.8-117.1-113.0 126.2 11.5 10.9 -12.8 42 42 A E > - 0 0 120 -2,-0.5 3,-1.6 1,-0.1 50,-0.2 -0.282 32.7-101.3 -66.3 142.8 12.5 14.3 -11.6 43 43 A P T 3 S+ 0 0 80 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.263 108.2 32.3 -55.9 145.9 10.3 16.0 -9.0 44 44 A G T 3 S+ 0 0 39 1,-0.3 2,-0.3 -3,-0.1 49,-0.1 0.481 76.2 157.7 83.0 3.9 8.0 18.5 -10.5 45 45 A T < - 0 0 11 -3,-1.6 47,-3.0 46,-0.1 2,-0.4 -0.481 24.3-163.2 -60.7 118.1 7.6 16.7 -13.8 46 46 A N + 0 0 97 -2,-0.3 45,-0.2 45,-0.3 47,-0.0 -0.873 64.6 9.1-103.6 134.6 4.3 18.0 -15.2 47 47 A G S S+ 0 0 31 -2,-0.4 44,-0.2 1,-0.2 -1,-0.2 0.819 82.3 164.6 67.3 37.5 2.4 16.1 -17.9 48 48 A G E - G 0 90B 1 42,-2.5 42,-2.5 -3,-0.3 2,-0.3 -0.520 14.1-170.1 -80.6 151.9 4.6 12.9 -17.9 49 49 A K E -FG 18 89B 44 -31,-2.6 -31,-2.2 40,-0.2 2,-0.4 -0.997 13.2-164.5-141.9 149.0 3.4 9.7 -19.6 50 50 A I E +FG 17 88B 0 38,-2.3 38,-2.6 -2,-0.3 2,-0.3 -0.986 22.6 159.2-125.4 139.5 4.6 6.1 -19.8 51 51 A W E -F 16 0B 1 -35,-1.9 -35,-2.3 -2,-0.4 2,-0.3 -0.967 35.1-112.9-152.5 165.7 3.3 3.7 -22.4 52 52 A A E -F 15 0B 1 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.798 20.5-153.6 -97.6 149.9 4.2 0.4 -24.2 53 53 A R E -F 14 0B 0 -39,-0.9 -39,-2.6 -2,-0.3 2,-0.3 -0.977 13.4-150.5-120.7 136.4 5.1 0.1 -27.8 54 54 A T E +K 68 0C 26 14,-0.5 13,-1.5 -2,-0.4 14,-1.3 -0.815 62.8 6.6-112.8 150.5 4.4 -3.1 -29.7 55 55 A D E S+ 0 0 98 -43,-0.4 12,-0.6 -2,-0.3 2,-0.2 0.900 81.8 161.1 49.4 59.3 6.1 -4.9 -32.6 56 56 A b E -K 66 0C 9 10,-0.2 2,-0.3 -3,-0.2 10,-0.3 -0.622 24.9-168.0 -95.0 158.8 9.1 -2.5 -33.0 57 57 A Y E -K 65 0C 158 8,-2.1 8,-2.2 -2,-0.2 2,-0.3 -0.976 8.8-179.0-145.8 147.1 12.4 -2.9 -34.7 58 58 A F E -K 64 0C 45 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.960 20.0-129.2-139.0 152.1 15.5 -0.7 -34.3 59 59 A D > - 0 0 87 4,-2.4 3,-2.1 -2,-0.3 5,-0.0 -0.254 46.9 -84.7 -92.0-179.8 18.9 -0.5 -35.7 60 60 A D T 3 S+ 0 0 180 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.737 128.5 57.6 -62.4 -23.7 22.2 -0.2 -33.8 61 61 A S T 3 S- 0 0 101 2,-0.2 -1,-0.3 14,-0.0 3,-0.1 0.449 120.2-106.4 -83.7 -2.6 21.7 3.6 -33.7 62 62 A G S < S+ 0 0 16 -3,-2.1 13,-2.5 1,-0.3 2,-0.4 0.696 78.0 132.4 82.0 23.1 18.3 3.4 -32.0 63 63 A S B +L 74 0D 60 11,-0.2 -4,-2.4 12,-0.1 -1,-0.3 -0.872 26.5 90.3-106.1 136.0 16.4 4.3 -35.2 64 64 A G E -K 58 0C 22 9,-2.7 2,-0.3 -2,-0.4 -6,-0.2 -0.897 60.8 -81.9 174.0-145.8 13.4 2.3 -36.4 65 65 A I E -K 57 0C 69 -8,-2.2 -8,-2.1 -2,-0.3 2,-0.3 -0.991 17.9-154.0-158.0 145.9 9.6 1.9 -36.1 66 66 A b E -K 56 0C 2 -2,-0.3 4,-0.4 -10,-0.3 -10,-0.2 -0.937 19.5-138.2-119.4 145.7 6.9 0.5 -33.9 67 67 A K E S+ 0 0 115 -13,-1.5 2,-0.4 -12,-0.6 75,-0.2 0.763 94.6 27.1 -79.1 -22.9 3.4 -0.6 -34.9 68 68 A T E S+K 54 0C 2 -14,-1.3 -14,-0.5 1,-0.1 -1,-0.2 -0.995 128.7 7.5-130.7 144.5 1.9 1.0 -31.8 69 69 A G S S+ 0 0 0 13,-2.0 -2,-0.1 -2,-0.4 16,-0.1 0.605 73.9 176.7 73.8 14.1 3.1 4.0 -29.9 70 70 A D - 0 0 11 -4,-0.4 12,-2.2 11,-0.2 2,-0.6 -0.263 17.8-155.5 -56.3 136.6 6.0 5.0 -32.2 71 71 A c > - 0 0 5 3,-0.5 3,-1.6 10,-0.2 7,-0.3 -0.772 68.1 -53.0-116.1 80.5 7.8 8.1 -31.0 72 72 A G T 3 S- 0 0 72 -2,-0.6 3,-0.1 1,-0.3 -8,-0.1 0.816 100.6 -64.8 59.3 30.7 9.3 9.7 -34.1 73 73 A G T 3 S+ 0 0 13 1,-0.2 -9,-2.7 -10,-0.1 2,-0.4 0.662 101.9 132.2 72.0 18.0 11.1 6.4 -35.0 74 74 A L B < -L 63 0D 50 -3,-1.6 -3,-0.5 -11,-0.2 -1,-0.2 -0.810 55.0-153.2-108.2 144.5 13.3 6.4 -31.9 75 75 A L S S+ 0 0 28 -13,-2.5 2,-1.1 -2,-0.4 -1,-0.1 0.906 98.8 53.7 -63.9 -48.2 14.1 3.7 -29.3 76 76 A R S S- 0 0 125 -14,-0.4 -1,-0.2 -48,-0.1 -48,-0.2 -0.761 95.1-142.5 -95.6 90.7 14.7 6.4 -26.7 77 77 A c + 0 0 0 -2,-1.1 -53,-0.3 -50,-0.5 -60,-0.2 -0.344 32.6 168.9 -64.6 136.2 11.6 8.5 -26.8 78 78 A K S S+ 0 0 120 -7,-0.3 -56,-0.7 -55,-0.1 -59,-0.4 0.625 70.7 31.0-108.8 -22.5 11.6 12.2 -26.4 79 79 A R S S- 0 0 162 -58,-0.2 -58,-0.1 -8,-0.2 -62,-0.1 -0.641 97.5 -70.4-128.6 178.7 8.1 12.9 -27.4 80 80 A F - 0 0 82 -60,-0.4 -8,-0.2 -2,-0.2 2,-0.2 -0.250 51.5-110.0 -76.2 161.6 4.7 11.1 -27.2 81 81 A G - 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