==== 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 4DJ1 . 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) . 9607.0 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 . 57 27.5 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 . 16 7.7 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 . 4 1 2 1 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,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 146.6 -12.1 21.7 10.1 2 2 A T E -A 40 0A 50 38,-0.2 197,-2.7 195,-0.1 2,-0.5 -0.837 360.0-170.3-103.2 139.2 -13.5 19.6 12.9 3 3 A F E -Ab 39 199A 0 36,-2.1 36,-2.6 -2,-0.4 2,-0.7 -0.985 9.5-157.0-123.5 114.0 -15.1 16.2 12.5 4 4 A E E -Ab 38 200A 51 195,-2.5 197,-2.4 -2,-0.5 2,-0.6 -0.826 10.4-159.8 -90.2 122.3 -16.8 14.9 15.5 5 5 A I E -Ab 37 201A 0 32,-3.2 32,-2.6 -2,-0.7 2,-0.4 -0.917 10.3-172.5-111.8 123.2 -16.9 11.1 15.2 6 6 A V E -Ab 36 202A 16 195,-3.0 197,-2.8 -2,-0.6 2,-0.9 -0.936 18.0-149.1-122.2 131.5 -19.6 9.5 17.3 7 7 A N E + b 0 203A 0 28,-2.8 27,-3.3 -2,-0.4 28,-0.2 -0.825 25.1 163.6-101.4 102.3 -20.1 5.8 17.9 8 8 A R + 0 0 121 195,-2.2 196,-0.2 -2,-0.9 -1,-0.2 0.437 43.1 112.6 -93.7 3.0 -23.8 5.2 18.5 9 9 A a S S- 0 0 0 194,-0.2 25,-0.2 1,-0.1 4,-0.1 -0.333 76.5-125.5 -68.3 159.6 -23.4 1.4 17.8 10 10 A S S S+ 0 0 104 197,-0.4 2,-0.3 23,-0.1 23,-0.2 0.587 93.8 63.4 -80.0 -7.6 -23.9 -1.1 20.7 11 11 A Y S S- 0 0 92 21,-0.1 2,-0.1 1,-0.0 -2,-0.1 -0.789 94.9 -97.1-113.8 158.0 -20.5 -2.5 19.9 12 12 A T - 0 0 44 -2,-0.3 43,-0.4 21,-0.1 2,-0.3 -0.453 39.3-173.2 -65.8 142.8 -17.0 -0.9 20.1 13 13 A V E -E 31 0B 0 18,-2.3 18,-3.5 -2,-0.1 2,-0.6 -0.936 22.6-135.7-130.1 157.7 -15.5 0.4 16.8 14 14 A W E -EF 30 53B 32 39,-2.2 39,-1.1 -2,-0.3 16,-0.3 -0.948 27.5-142.8-111.7 105.5 -12.1 1.8 16.1 15 15 A A E -EF 29 52B 0 14,-1.6 14,-1.6 -2,-0.6 2,-0.3 -0.343 16.4-163.8 -66.1 152.2 -12.5 4.9 14.0 16 16 A A E -EF 28 51B 0 35,-2.4 35,-1.7 12,-0.2 2,-0.4 -0.983 11.4-175.8-139.3 143.6 -10.0 5.6 11.3 17 17 A A E + F 0 50B 0 10,-2.3 7,-2.2 -2,-0.3 2,-0.3 -0.957 20.4 144.0-144.8 124.2 -9.2 8.8 9.3 18 18 A S E -EF 23 49B 0 31,-2.3 31,-2.4 -2,-0.4 5,-0.2 -0.986 45.6-146.5-152.5 159.0 -6.7 8.9 6.4 19 19 A K - 0 0 77 3,-2.3 2,-0.1 -2,-0.3 4,-0.1 0.143 63.6-100.8-114.1 16.0 -6.1 10.6 3.1 20 20 A G S S+ 0 0 14 2,-0.5 60,-0.4 29,-0.1 3,-0.1 -0.148 116.6 44.5 103.9 -38.2 -4.4 7.5 1.7 21 21 A D S S+ 0 0 98 1,-0.2 2,-0.3 58,-0.1 58,-0.2 0.224 121.3 22.7-117.6 7.9 -0.7 8.6 2.1 22 22 A A S S- 0 0 34 56,-0.2 -3,-2.3 5,-0.0 -2,-0.5 -0.957 82.1 -99.0-164.7 157.1 -1.0 10.1 5.6 23 23 A A E -E 18 0B 29 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.3 -0.376 29.6-132.6 -72.5 152.2 -3.1 9.9 8.8 24 24 A L E > S- 0 0 9 -7,-2.2 3,-2.0 53,-0.3 -7,-0.1 -0.970 77.3 -33.1-100.1 131.4 -5.6 12.6 9.3 25 25 A D E 3 S- 0 0 72 -2,-0.5 -2,-0.1 1,-0.3 14,-0.1 -0.305 135.3 -18.5 53.4-141.6 -5.1 13.8 13.0 26 26 A A E 3 S- 0 0 25 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.1 0.626 89.5-131.6 -68.8 -12.1 -4.0 10.8 15.0 27 27 A G E < S+ 0 0 0 -3,-2.0 -10,-2.3 49,-0.2 50,-0.7 0.070 72.3 13.5 87.7 -26.7 -5.4 8.5 12.3 28 28 A G E +E 16 0B 3 -12,-0.2 2,-0.3 48,-0.2 -12,-0.2 -0.944 54.5 172.6-173.4 159.5 -7.3 6.2 14.6 29 29 A R E -E 15 0B 89 -14,-1.6 -14,-1.6 -2,-0.3 2,-0.2 -0.945 38.0-101.2-168.4 148.0 -8.8 5.7 18.1 30 30 A Q E -E 14 0B 80 -2,-0.3 2,-0.5 -16,-0.3 -16,-0.3 -0.603 31.3-166.3 -72.5 140.9 -11.1 3.2 19.9 31 31 A L E -E 13 0B 0 -18,-3.5 -18,-2.3 -2,-0.2 3,-0.1 -0.947 6.1-156.4-128.0 107.0 -14.7 4.4 20.4 32 32 A N > - 0 0 60 -2,-0.5 3,-2.4 -20,-0.2 -25,-0.3 -0.312 52.3 -59.1 -72.2 170.3 -16.7 2.4 22.9 33 33 A S T 3 S+ 0 0 68 1,-0.3 -25,-0.2 -23,-0.2 -1,-0.2 -0.312 128.6 9.4 -54.6 122.6 -20.5 2.5 22.5 34 34 A G T 3 S+ 0 0 51 -27,-3.3 -1,-0.3 1,-0.3 -26,-0.1 0.206 94.3 134.2 94.5 -14.0 -21.6 6.2 22.9 35 35 A E < - 0 0 72 -3,-2.4 -28,-2.8 -28,-0.2 2,-0.4 -0.423 40.3-153.7 -75.3 151.9 -18.1 7.8 22.8 36 36 A S E -A 6 0A 57 -30,-0.2 2,-0.4 -2,-0.1 -30,-0.2 -0.965 7.8-170.6-123.4 136.5 -17.3 10.8 20.7 37 37 A W E -A 5 0A 24 -32,-2.6 -32,-3.2 -2,-0.4 2,-0.5 -0.999 10.5-153.1-130.8 120.4 -13.8 11.7 19.3 38 38 A T E -A 4 0A 72 -2,-0.4 2,-0.3 -34,-0.3 -34,-0.2 -0.872 15.2-173.3-101.8 123.9 -13.2 15.1 17.7 39 39 A I E -A 3 0A 0 -36,-2.6 -36,-2.1 -2,-0.5 2,-0.5 -0.807 19.9-133.5-110.6 158.5 -10.5 15.3 15.1 40 40 A N E -A 2 0A 97 -2,-0.3 2,-0.4 -38,-0.2 -15,-0.2 -0.950 18.2-166.8-108.9 128.2 -9.0 18.2 13.2 41 41 A V - 0 0 4 -40,-2.8 3,-0.1 -2,-0.5 4,-0.1 -0.958 28.5-111.0-115.1 130.0 -8.5 17.8 9.5 42 42 A E > - 0 0 154 -2,-0.4 3,-1.5 1,-0.1 50,-0.2 -0.255 35.9-104.9 -60.0 138.3 -6.3 20.4 7.6 43 43 A P T 3 S+ 0 0 78 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.284 108.2 36.3 -55.3 149.1 -8.1 22.8 5.2 44 44 A G T 3 S+ 0 0 38 1,-0.3 2,-0.2 -3,-0.1 49,-0.1 0.419 77.5 157.9 83.4 -0.8 -7.4 21.7 1.6 45 45 A T < - 0 0 8 -3,-1.5 47,-2.9 46,-0.1 2,-0.4 -0.392 24.5-161.5 -62.1 124.3 -7.5 18.0 2.4 46 46 A K + 0 0 136 45,-0.2 45,-0.2 1,-0.2 -1,-0.1 -0.898 65.1 4.6-113.4 126.7 -8.3 16.2 -0.8 47 47 A G S S+ 0 0 26 -2,-0.4 -1,-0.2 1,-0.2 44,-0.2 0.910 82.8 165.9 71.3 41.0 -9.7 12.6 -0.9 48 48 A G E - G 0 90B 0 42,-2.8 42,-2.2 -3,-0.3 2,-0.3 -0.528 13.8-168.4 -83.7 154.3 -9.9 12.2 2.9 49 49 A K E -FG 18 89B 37 -31,-2.4 -31,-2.3 40,-0.2 2,-0.4 -0.996 13.7-165.3-144.1 148.4 -11.9 9.3 4.3 50 50 A I E +FG 17 88B 0 38,-2.0 38,-2.7 -2,-0.3 2,-0.3 -0.988 22.2 158.0-127.4 141.7 -13.3 8.2 7.7 51 51 A W E -F 16 0B 0 -35,-1.7 -35,-2.4 -2,-0.4 2,-0.3 -0.940 35.4-111.0-151.4 173.5 -14.5 4.7 8.5 52 52 A A E -F 15 0B 0 34,-0.4 2,-0.4 -2,-0.3 -37,-0.2 -0.808 20.1-153.7-105.9 148.4 -15.1 2.3 11.3 53 53 A R E -F 14 0B 0 -39,-1.1 -39,-2.2 -2,-0.3 2,-0.3 -0.955 12.3-151.8-116.7 143.8 -13.1 -0.8 12.0 54 54 A T B +K 68 0C 17 14,-0.7 13,-1.6 -2,-0.4 14,-1.2 -0.843 63.1 10.2-116.8 152.5 -14.7 -3.8 13.9 55 55 A D S S+ 0 0 85 -43,-0.4 12,-0.5 -2,-0.3 2,-0.3 0.896 79.2 169.9 48.6 64.1 -13.2 -6.6 16.1 56 56 A b - 0 0 5 10,-0.2 2,-0.4 -3,-0.2 10,-0.2 -0.679 25.0-165.0-102.8 151.5 -9.7 -5.2 16.5 57 57 A Y E +L 65 0D 173 8,-2.0 8,-2.3 -2,-0.3 2,-0.4 -0.987 13.1 178.7-131.3 128.6 -6.9 -6.3 18.8 58 58 A F E -L 64 0D 48 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.959 18.9-138.0-125.0 142.4 -3.9 -4.0 19.4 59 59 A D > - 0 0 78 4,-2.6 3,-2.1 -2,-0.4 4,-0.1 -0.322 45.9 -81.7 -83.2-178.5 -0.9 -4.5 21.6 60 60 A D T 3 S+ 0 0 171 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.648 130.4 55.2 -58.5 -20.1 0.7 -1.7 23.8 61 61 A S T 3 S- 0 0 91 2,-0.2 -1,-0.3 14,-0.0 14,-0.1 0.457 120.9-105.0 -91.2 1.1 2.6 -0.3 20.7 62 62 A G S < S+ 0 0 16 -3,-2.1 13,-2.6 1,-0.3 2,-0.4 0.794 80.0 127.9 82.3 25.2 -0.7 0.1 18.6 63 63 A S B +M 74 0E 51 11,-0.2 -4,-2.6 12,-0.1 -1,-0.3 -0.950 27.2 83.2-112.7 141.0 -0.0 -2.9 16.3 64 64 A G E -L 58 0D 36 9,-2.7 2,-0.3 -2,-0.4 -6,-0.2 -0.809 65.9 -68.9 172.4-127.4 -2.4 -5.7 15.7 65 65 A I E -L 57 0D 96 -8,-2.3 -8,-2.0 -2,-0.2 2,-0.3 -0.992 19.6-153.2-160.5 146.9 -5.4 -6.5 13.4 66 66 A b - 0 0 7 -2,-0.3 4,-0.3 -10,-0.2 -10,-0.2 -0.948 21.3-136.4-121.1 146.8 -9.1 -5.7 12.7 67 67 A K S S+ 0 0 116 -13,-1.6 2,-0.3 -12,-0.5 -12,-0.2 0.799 96.0 24.8 -69.0 -28.5 -11.8 -8.0 11.0 68 68 A T B S+K 54 0C 3 -14,-1.2 -14,-0.7 1,-0.1 -1,-0.2 -0.995 128.4 8.6-135.1 145.4 -13.0 -5.1 8.9 69 69 A G S S+ 0 0 0 13,-2.3 -2,-0.1 -2,-0.3 -1,-0.1 0.556 72.5 174.7 72.0 12.8 -11.2 -1.9 7.7 70 70 A D - 0 0 21 -4,-0.3 12,-2.2 12,-0.3 2,-0.8 -0.231 19.8-155.7 -52.7 131.1 -7.7 -2.9 9.0 71 71 A c > - 0 0 3 3,-0.4 3,-1.3 10,-0.2 7,-0.2 -0.734 69.7 -52.5-112.6 80.8 -5.1 -0.3 7.8 72 72 A G T 3 S- 0 0 75 -2,-0.8 -1,-0.1 1,-0.2 -8,-0.1 0.809 99.7 -65.7 57.0 35.4 -1.8 -2.3 7.8 73 73 A G T 3 S+ 0 0 11 1,-0.2 -9,-2.7 -10,-0.1 2,-0.4 0.678 100.6 134.4 67.4 19.0 -2.3 -3.6 11.4 74 74 A L B < -M 63 0E 52 -3,-1.3 -3,-0.4 -11,-0.2 -11,-0.2 -0.819 53.7-152.5-105.2 142.9 -2.0 -0.1 12.9 75 75 A L S S+ 0 0 47 -13,-2.6 2,-1.0 -2,-0.4 -1,-0.2 0.951 98.4 53.2 -66.8 -48.4 -4.2 1.6 15.6 76 76 A R S S- 0 0 122 -14,-0.4 -1,-0.2 -3,-0.1 -48,-0.2 -0.753 95.9-138.3 -94.0 101.2 -3.3 4.9 14.1 77 77 A c + 0 0 0 -2,-1.0 -53,-0.3 -50,-0.7 -60,-0.2 -0.343 33.8 167.3 -67.8 132.8 -4.2 4.6 10.4 78 78 A K S S+ 0 0 83 -7,-0.2 -59,-0.2 -55,-0.1 2,-0.2 0.441 72.2 32.0-109.4 -18.5 -1.7 6.1 7.8 79 79 A R S S- 0 0 158 -58,-0.2 -58,-0.1 -8,-0.1 -62,-0.1 -0.800 99.4 -73.1-133.9 173.3 -3.4 4.4 4.8 80 80 A F - 0 0 84 -60,-0.4 2,-0.2 -2,-0.2 -8,-0.2 -0.220 54.5-109.0 -70.6 159.3 -6.9 3.3 3.7 81 81 A G - 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