==== 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 3VCK . 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) . 9934.0 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 . 14 6.8 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 . 2 1.0 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 29 0, 0.0 40,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 138.5 -12.2 21.7 10.0 2 2 A T E -A 40 0A 48 38,-0.2 197,-2.5 195,-0.1 2,-0.5 -0.855 360.0-166.4 -99.9 138.4 -13.4 19.8 13.0 3 3 A F E -Ab 39 199A 0 36,-2.1 36,-2.7 -2,-0.4 2,-0.7 -0.990 8.5-153.7-117.4 119.1 -15.1 16.4 12.6 4 4 A E E -Ab 38 200A 55 195,-3.2 197,-2.6 -2,-0.5 2,-0.6 -0.825 11.3-161.0 -86.5 122.4 -16.9 15.1 15.6 5 5 A I E -Ab 37 201A 0 32,-3.0 32,-2.4 -2,-0.7 2,-0.4 -0.912 10.5-172.7-109.0 119.7 -16.9 11.2 15.3 6 6 A V E -Ab 36 202A 16 195,-2.8 197,-2.7 -2,-0.6 2,-0.8 -0.916 17.4-150.0-119.3 126.9 -19.7 9.6 17.4 7 7 A N E + b 0 203A 0 28,-2.8 27,-2.9 -2,-0.4 197,-0.1 -0.870 25.8 161.9 -96.8 104.1 -20.2 5.9 18.1 8 8 A R + 0 0 140 195,-2.2 196,-0.2 -2,-0.8 -1,-0.1 0.369 42.5 112.3 -97.4 0.4 -23.9 5.2 18.6 9 9 A a S S- 0 0 2 194,-0.2 25,-0.2 2,-0.1 4,-0.1 -0.362 76.5-124.5 -64.1 156.0 -23.4 1.4 17.9 10 10 A S S S+ 0 0 111 23,-0.1 2,-0.3 2,-0.1 23,-0.2 0.565 93.5 61.3 -76.4 -8.2 -23.9 -1.0 20.9 11 11 A Y S S- 0 0 96 21,-0.1 2,-0.2 1,-0.0 -2,-0.1 -0.772 96.1 -94.5-115.7 160.6 -20.4 -2.4 20.2 12 12 A T - 0 0 42 -2,-0.3 43,-0.5 20,-0.1 2,-0.3 -0.504 40.1-170.4 -67.6 137.5 -17.0 -0.8 20.3 13 13 A V E -E 31 0B 0 18,-2.2 18,-3.4 -2,-0.2 2,-0.6 -0.910 21.1-136.1-121.0 162.0 -15.5 0.5 17.1 14 14 A W E -EF 30 53B 33 39,-2.4 39,-1.4 -2,-0.3 16,-0.2 -0.923 26.4-145.2-114.4 102.6 -12.1 1.8 16.2 15 15 A A E -EF 29 52B 0 14,-1.6 14,-1.6 -2,-0.6 2,-0.4 -0.290 15.4-165.4 -63.2 147.7 -12.5 4.9 14.2 16 16 A A E -EF 28 51B 0 35,-2.6 35,-2.0 12,-0.2 2,-0.3 -0.991 9.6-174.7-136.6 145.9 -9.9 5.6 11.4 17 17 A A E + F 0 50B 0 10,-2.3 7,-1.7 -2,-0.4 2,-0.3 -0.978 20.2 141.6-144.8 130.4 -9.2 8.8 9.4 18 18 A S E -EF 23 49B 0 31,-2.4 31,-2.4 -2,-0.3 5,-0.2 -0.981 46.0-143.3-159.7 159.3 -6.7 9.1 6.5 19 19 A K - 0 0 79 3,-2.6 4,-0.1 -2,-0.3 60,-0.1 0.212 63.7 -98.2-118.1 13.8 -6.0 10.6 3.2 20 20 A G S S+ 0 0 16 2,-0.5 60,-0.4 29,-0.1 3,-0.1 -0.105 117.4 40.4 110.7 -38.0 -4.3 7.6 1.8 21 21 A D S S+ 0 0 105 1,-0.2 2,-0.3 58,-0.1 58,-0.2 0.194 122.5 25.4-127.2 7.2 -0.7 8.5 2.2 22 22 A A S S- 0 0 34 56,-0.2 -3,-2.6 5,-0.0 -2,-0.5 -0.965 80.1-101.9-164.2 153.8 -1.0 10.1 5.7 23 23 A A E -E 18 0B 34 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.454 28.2-131.1 -68.5 149.9 -3.2 10.1 8.8 24 24 A L E > S- 0 0 9 -7,-1.7 3,-2.2 53,-0.2 -7,-0.1 -0.930 76.5 -34.0 -97.7 129.3 -5.6 12.8 9.5 25 25 A D E 3 S- 0 0 73 -2,-0.5 -2,-0.1 15,-0.3 14,-0.1 -0.286 135.2 -17.1 52.4-139.1 -5.1 14.1 13.1 26 26 A A E 3 S- 0 0 23 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.1 0.598 88.5-134.0 -70.3 -8.5 -4.1 11.0 15.2 27 27 A G E < S+ 0 0 0 -3,-2.2 -10,-2.3 49,-0.1 50,-0.6 0.076 70.5 19.6 83.3 -24.6 -5.4 8.7 12.5 28 28 A G E +E 16 0B 4 -12,-0.3 2,-0.3 48,-0.2 -12,-0.2 -0.956 54.7 168.9-176.1 152.9 -7.2 6.3 14.8 29 29 A R E -E 15 0B 83 -14,-1.6 -14,-1.6 -2,-0.3 2,-0.2 -0.941 36.9-101.7-170.2 145.7 -8.8 5.7 18.2 30 30 A Q E -E 14 0B 86 -2,-0.3 2,-0.5 -16,-0.2 -16,-0.2 -0.548 31.6-168.6 -68.2 131.6 -11.1 3.3 20.2 31 31 A L E -E 13 0B 0 -18,-3.4 -18,-2.2 -2,-0.2 3,-0.1 -0.909 6.2-156.9-124.3 106.7 -14.7 4.5 20.6 32 32 A N > - 0 0 63 -2,-0.5 3,-2.5 -20,-0.2 -25,-0.2 -0.273 50.8 -61.0 -69.7 168.6 -16.7 2.6 23.1 33 33 A S T 3 S+ 0 0 70 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.285 128.6 10.1 -54.3 117.8 -20.6 2.7 22.7 34 34 A G T 3 S+ 0 0 52 -27,-2.9 -1,-0.3 1,-0.3 -26,-0.1 0.190 95.7 131.9 97.0 -18.2 -21.6 6.3 23.1 35 35 A E < - 0 0 73 -3,-2.5 -28,-2.8 -28,-0.1 2,-0.3 -0.353 40.5-152.5 -72.6 158.7 -18.1 7.9 22.9 36 36 A S E -A 6 0A 53 -30,-0.2 2,-0.4 2,-0.0 -30,-0.2 -0.954 6.5-167.1-128.7 144.6 -17.2 10.9 20.8 37 37 A W E -A 5 0A 21 -32,-2.4 -32,-3.0 -2,-0.3 2,-0.6 -0.996 9.2-154.9-134.6 117.4 -13.8 11.8 19.3 38 38 A T E -A 4 0A 76 -2,-0.4 2,-0.3 -34,-0.2 -34,-0.2 -0.862 16.5-174.8 -98.4 125.3 -13.3 15.3 17.8 39 39 A I E -A 3 0A 0 -36,-2.7 -36,-2.1 -2,-0.6 2,-0.5 -0.831 20.7-133.3-114.8 159.1 -10.5 15.5 15.2 40 40 A N E -A 2 0A 94 -2,-0.3 2,-0.5 -38,-0.2 -15,-0.3 -0.956 18.1-164.3-111.8 124.4 -9.0 18.4 13.3 41 41 A V - 0 0 4 -40,-3.2 4,-0.1 -2,-0.5 3,-0.1 -0.913 27.5-111.7-107.9 125.4 -8.5 18.0 9.6 42 42 A E > - 0 0 159 -2,-0.5 3,-1.3 2,-0.1 50,-0.2 -0.282 38.6-107.6 -48.3 131.1 -6.2 20.5 7.7 43 43 A P T 3 S+ 0 0 80 0, 0.0 3,-0.1 0, 0.0 50,-0.1 -0.320 106.8 37.1 -55.8 150.3 -8.1 22.8 5.3 44 44 A G T 3 S+ 0 0 38 1,-0.3 2,-0.4 -3,-0.1 49,-0.1 0.471 77.0 158.2 78.7 1.8 -7.5 21.8 1.7 45 45 A T < - 0 0 9 -3,-1.3 47,-3.4 -4,-0.1 2,-0.4 -0.464 24.0-162.9 -57.8 118.6 -7.5 18.1 2.6 46 46 A N + 0 0 100 -2,-0.4 45,-0.2 45,-0.3 -1,-0.0 -0.902 64.7 8.6-107.6 130.6 -8.3 16.3 -0.7 47 47 A G S S+ 0 0 30 -2,-0.4 44,-0.2 1,-0.2 -1,-0.2 0.875 82.5 166.1 72.3 34.7 -9.5 12.7 -0.8 48 48 A G E - G 0 90B 0 42,-2.4 42,-1.9 -3,-0.3 2,-0.4 -0.468 13.7-168.4 -79.3 155.8 -10.0 12.2 3.0 49 49 A K E -FG 18 89B 38 -31,-2.4 -31,-2.4 40,-0.2 2,-0.4 -0.998 12.9-167.4-145.3 148.8 -11.8 9.3 4.4 50 50 A I E +FG 17 88B 0 38,-2.0 38,-2.5 -2,-0.4 2,-0.3 -0.991 21.6 154.9-131.2 138.6 -13.2 8.3 7.7 51 51 A W E -F 16 0B 0 -35,-2.0 -35,-2.6 -2,-0.4 2,-0.3 -0.940 35.6-108.7-153.5 176.3 -14.4 4.8 8.6 52 52 A A E -F 15 0B 1 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.879 19.2-154.5-113.0 145.5 -15.0 2.3 11.4 53 53 A R E -F 14 0B 0 -39,-1.4 -39,-2.4 -2,-0.3 2,-0.3 -0.915 13.4-151.8-116.3 143.1 -13.1 -0.8 12.2 54 54 A T E +K 68 0C 16 14,-0.8 13,-1.6 -2,-0.4 14,-0.8 -0.872 62.3 9.2-117.7 152.0 -14.6 -3.8 14.1 55 55 A D E S+ 0 0 92 -43,-0.5 12,-0.7 -2,-0.3 2,-0.2 0.939 80.7 170.5 49.6 62.4 -13.3 -6.5 16.4 56 56 A b E -K 66 0C 5 10,-0.2 2,-0.4 -3,-0.2 10,-0.2 -0.657 26.9-162.2-103.2 155.7 -9.8 -5.2 16.8 57 57 A Y E +K 65 0C 162 8,-2.0 8,-2.1 -2,-0.2 2,-0.4 -0.981 13.1 179.0-135.4 123.5 -6.9 -6.2 19.0 58 58 A F E -K 64 0C 46 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.982 17.2-142.5-122.6 138.0 -4.0 -3.8 19.6 59 59 A D > - 0 0 88 4,-2.6 3,-2.1 -2,-0.4 4,-0.1 -0.290 44.7 -81.4 -81.4-179.9 -1.0 -4.4 21.8 60 60 A D T 3 S+ 0 0 177 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.647 130.3 53.4 -63.9 -20.3 0.7 -1.7 23.9 61 61 A S T 3 S- 0 0 96 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.436 121.1-106.8 -88.5 -0.4 2.7 -0.3 20.9 62 62 A G S < S+ 0 0 15 -3,-2.1 13,-2.2 1,-0.3 2,-0.4 0.799 77.7 128.1 80.9 29.4 -0.6 0.1 18.9 63 63 A S B +L 74 0D 51 11,-0.2 -4,-2.6 12,-0.1 -1,-0.3 -0.944 27.7 90.6-114.4 140.5 -0.0 -2.8 16.5 64 64 A G E -K 58 0C 33 9,-2.9 2,-0.3 -2,-0.4 -6,-0.2 -0.819 62.3 -67.3 178.2-134.3 -2.5 -5.5 15.9 65 65 A I E -K 57 0C 106 -8,-2.1 -8,-2.0 -2,-0.2 2,-0.3 -0.995 20.6-156.9-155.9 149.6 -5.4 -6.5 13.7 66 66 A b E -K 56 0C 8 -2,-0.3 4,-0.4 -10,-0.2 -10,-0.2 -0.964 21.1-137.0-127.8 139.2 -9.0 -5.6 12.8 67 67 A K E S+ 0 0 126 -13,-1.6 2,-0.3 -12,-0.7 -12,-0.2 0.689 94.0 18.1 -69.1 -22.0 -11.7 -7.9 11.2 68 68 A T E S+K 54 0C 3 -14,-0.8 -14,-0.8 -3,-0.0 -1,-0.2 -0.980 127.8 16.8-145.5 145.7 -12.9 -5.1 8.9 69 69 A G S S+ 0 0 0 13,-2.2 -2,-0.1 -2,-0.3 -16,-0.1 0.530 72.6 172.0 73.8 9.9 -11.2 -1.9 7.9 70 70 A D - 0 0 29 -4,-0.4 12,-2.4 12,-0.3 2,-0.6 -0.229 19.4-161.4 -54.7 133.2 -7.6 -2.9 8.9 71 71 A c S > S- 0 0 4 3,-0.4 3,-1.5 10,-0.3 7,-0.2 -0.831 71.2 -51.6-116.9 84.8 -5.1 -0.3 7.8 72 72 A G T 3 S- 0 0 74 -2,-0.6 -8,-0.1 1,-0.2 -2,-0.1 0.720 97.9 -66.9 53.7 29.2 -1.8 -2.3 8.0 73 73 A G T 3 S+ 0 0 8 1,-0.2 -9,-2.9 -10,-0.1 2,-0.4 0.648 98.6 134.2 71.3 15.4 -2.3 -3.5 11.6 74 74 A L B < -L 63 0D 48 -3,-1.5 -3,-0.4 -11,-0.2 -1,-0.2 -0.791 52.2-154.6-102.2 139.8 -2.0 0.1 13.1 75 75 A L S S+ 0 0 50 -13,-2.2 2,-1.1 -2,-0.4 -1,-0.2 0.949 99.5 52.7 -66.9 -49.5 -4.2 1.8 15.7 76 76 A R S S- 0 0 152 -14,-0.3 -1,-0.2 -48,-0.1 -48,-0.2 -0.701 96.5-145.1 -90.3 91.3 -3.2 5.1 14.3 77 77 A c + 0 0 0 -2,-1.1 -53,-0.2 -50,-0.6 -60,-0.2 -0.257 30.9 170.6 -66.2 138.1 -4.0 4.6 10.6 78 78 A K + 0 0 123 -7,-0.2 2,-0.3 -55,-0.1 -59,-0.3 0.451 68.3 35.8-118.0 -13.1 -1.9 6.2 7.8 79 79 A R S S- 0 0 150 -58,-0.2 -58,-0.1 1,-0.1 -62,-0.1 -0.830 98.1 -71.9-131.0 177.2 -3.4 4.5 4.7 80 80 A F - 0 0 84 -60,-0.4 2,-0.2 -2,-0.3 -8,-0.2 -0.156 54.8-109.1 -69.4 157.7 -6.8 3.3 3.6 81 81 A G - 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