==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ALLERGEN 22-JUN-11 3ZS3 . COMPND 2 MOLECULE: THAUMATIN-LIKE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MALUS X DOMESTICA; . AUTHOR J.KOPEC,U.SMOLE,T.PAVKOV,H.BREITENEDER,W.KELLER . 222 1 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10071.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 58.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 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 0.9 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-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 . 13 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 1 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 . 5 0 3 1 3 2 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 . 0 2 0 1 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 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 41 0, 0.0 42,-2.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 143.4 23.3 2.1 10.1 2 2 A K E -A 42 0A 95 40,-0.2 214,-2.8 38,-0.0 2,-0.6 -0.864 360.0-160.3 -96.1 129.4 21.3 4.0 12.6 3 3 A I E -Ab 41 216A 0 38,-3.2 38,-2.1 -2,-0.5 2,-0.5 -0.948 8.0-166.0-110.1 113.2 18.0 2.4 13.5 4 4 A T E -Ab 40 217A 22 212,-2.9 214,-3.1 -2,-0.6 2,-0.4 -0.904 4.0-156.2-105.7 127.9 15.4 4.8 15.0 5 5 A F E -Ab 39 218A 0 34,-3.4 34,-2.1 -2,-0.5 2,-0.4 -0.841 9.4-171.4 -99.7 137.4 12.4 3.5 16.7 6 6 A T E -Ab 38 219A 34 212,-2.7 214,-2.8 -2,-0.4 2,-0.9 -0.993 14.5-148.6-132.4 124.9 9.3 5.7 17.0 7 7 A N E + b 0 220A 0 30,-2.9 29,-2.7 -2,-0.4 214,-0.1 -0.798 24.1 165.7 -94.6 102.7 6.2 4.9 19.0 8 8 A N + 0 0 71 212,-2.1 213,-0.2 -2,-0.9 -1,-0.1 0.371 46.2 109.3 -91.3 3.6 3.1 6.4 17.4 9 9 A a S S- 0 0 5 2,-0.2 27,-0.4 1,-0.1 4,-0.1 -0.426 79.1-121.8 -76.6 156.0 0.8 4.3 19.6 10 10 A P S S+ 0 0 103 0, 0.0 2,-0.3 0, 0.0 25,-0.2 0.598 93.9 50.5 -73.6 -9.7 -1.3 5.9 22.3 11 11 A N S S- 0 0 117 23,-0.1 -2,-0.2 1,-0.1 25,-0.2 -0.834 99.7 -79.8-125.6 165.4 0.4 3.6 25.0 12 12 A T - 0 0 46 -2,-0.3 44,-0.4 23,-0.1 2,-0.3 -0.296 41.0-165.9 -62.7 140.5 4.0 2.7 26.0 13 13 A V B -E 33 0B 2 20,-2.4 20,-2.6 42,-0.1 42,-0.2 -0.959 11.8-149.4-123.6 147.0 5.7 0.1 23.9 14 14 A W E -F 54 0C 31 40,-2.5 40,-2.0 -2,-0.3 18,-0.2 -0.856 20.6-152.3-116.7 93.6 8.9 -1.7 24.9 15 15 A P E -F 53 0C 0 0, 0.0 16,-1.7 0, 0.0 2,-0.3 -0.192 7.0-159.1 -61.6 155.2 11.0 -2.6 21.8 16 16 A G E -FG 52 30C 0 36,-2.4 36,-1.6 14,-0.2 2,-0.4 -0.927 1.2-158.9-127.2 156.4 13.3 -5.6 21.6 17 17 A T E -F 51 0C 0 12,-1.8 64,-0.4 -2,-0.3 2,-0.4 -0.990 6.4-174.2-133.0 146.5 16.2 -6.2 19.2 18 18 A L E -F 50 0C 22 32,-2.2 32,-2.1 -2,-0.4 2,-0.5 -0.972 15.3-146.1-144.7 124.6 17.9 -9.5 18.3 19 19 A T E -F 49 0C 7 -2,-0.4 30,-0.3 30,-0.2 3,-0.2 -0.797 22.6-162.1 -87.8 130.1 21.0 -10.1 16.2 20 20 A G > + 0 0 26 28,-3.5 3,-1.7 -2,-0.5 28,-0.3 -0.227 61.1 61.2 -93.1-170.5 20.8 -13.3 14.2 21 21 A D T 3 S- 0 0 105 1,-0.3 -1,-0.1 -2,-0.1 28,-0.1 0.746 122.3 -75.3 61.8 25.4 23.5 -15.4 12.4 22 22 A Q T 3 S+ 0 0 207 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.588 96.5 140.6 67.1 14.7 25.2 -16.0 15.8 23 23 A K < - 0 0 100 -3,-1.7 -1,-0.2 25,-0.2 -4,-0.2 -0.347 59.7 -74.6 -91.2 167.0 26.6 -12.5 15.7 24 24 A P - 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 -0.282 50.2-110.0 -66.2 142.3 26.9 -10.0 18.6 25 25 A Q - 0 0 67 1,-0.1 4,-0.1 -6,-0.1 -7,-0.1 -0.247 36.4-101.4 -61.0 152.8 23.9 -8.3 20.0 26 26 A L - 0 0 12 2,-0.2 -1,-0.1 1,-0.1 17,-0.1 -0.236 38.9 -99.0 -66.4 167.5 23.3 -4.6 19.4 27 27 A S S S+ 0 0 123 15,-0.5 2,-0.5 1,-0.1 -1,-0.1 0.817 115.6 44.0 -63.0 -32.0 24.1 -2.2 22.3 28 28 A L + 0 0 48 14,-0.2 -2,-0.2 1,-0.1 -1,-0.1 -0.978 56.7 168.5-114.3 123.6 20.4 -2.0 23.2 29 29 A T S S+ 0 0 13 -2,-0.5 -12,-1.8 1,-0.4 2,-0.3 0.422 74.8 3.3-108.4 -7.7 18.4 -5.3 23.2 30 30 A G B +G 16 0C 9 -14,-0.3 -1,-0.4 48,-0.2 2,-0.3 -0.890 67.8 160.5-172.3 146.3 15.3 -3.8 24.9 31 31 A F - 0 0 2 -16,-1.7 2,-0.4 -2,-0.3 8,-0.0 -0.967 38.4 -94.9-161.5 172.4 14.1 -0.4 26.0 32 32 A E - 0 0 110 -2,-0.3 2,-0.5 -18,-0.2 -18,-0.2 -0.833 28.5-172.6 -99.4 134.8 11.1 1.7 27.0 33 33 A L B -E 13 0B 2 -20,-2.6 -20,-2.4 -2,-0.4 3,-0.1 -0.888 13.8-150.1-129.9 99.4 9.4 3.9 24.4 34 34 A A > - 0 0 45 -2,-0.5 3,-2.3 -22,-0.2 -27,-0.3 -0.168 45.8 -69.8 -58.9 158.2 6.7 6.1 25.8 35 35 A S T 3 S+ 0 0 44 1,-0.3 -1,-0.2 -25,-0.2 -27,-0.2 -0.370 124.7 7.2 -50.9 128.6 3.8 7.1 23.5 36 36 A K T 3 S+ 0 0 128 -29,-2.7 -1,-0.3 -27,-0.4 2,-0.1 0.294 103.3 126.9 79.0 -2.9 5.2 9.5 20.8 37 37 A A < - 0 0 33 -3,-2.3 -30,-2.9 -30,-0.1 2,-0.3 -0.427 43.3-155.0 -83.2 157.7 8.8 9.0 21.9 38 38 A S E +A 6 0A 70 -32,-0.2 2,-0.3 -2,-0.1 -32,-0.2 -0.907 11.7 178.2-127.6 157.0 11.7 7.9 19.8 39 39 A R E -A 5 0A 107 -34,-2.1 -34,-3.4 -2,-0.3 2,-0.3 -0.969 13.9-145.1-154.9 146.9 15.1 6.1 20.5 40 40 A S E -A 4 0A 47 -2,-0.3 2,-0.3 -36,-0.2 -36,-0.2 -0.829 11.8-176.6-119.0 155.2 18.0 5.0 18.3 41 41 A V E -A 3 0A 6 -38,-2.1 -38,-3.2 -2,-0.3 2,-0.3 -0.984 24.3-124.9-141.9 147.0 20.4 2.1 18.2 42 42 A D E -A 2 0A 115 -2,-0.3 -15,-0.5 -40,-0.2 -40,-0.2 -0.713 18.9-161.6 -94.7 144.3 23.3 1.5 15.8 43 43 A A - 0 0 7 -42,-2.9 4,-0.1 -2,-0.3 2,-0.0 -0.946 12.1-135.1-121.0 144.2 23.8 -1.6 13.7 44 44 A P - 0 0 76 0, 0.0 51,-0.1 0, 0.0 -18,-0.0 -0.190 36.5 -77.3 -80.6-178.0 27.0 -2.9 12.1 45 45 A S S S+ 0 0 76 1,-0.2 52,-0.2 -2,-0.0 2,-0.1 -1.000 111.2 26.9-131.8 134.9 27.4 -4.2 8.5 46 46 A P S S+ 0 0 68 0, 0.0 2,-0.3 0, 0.0 50,-0.2 0.702 86.8 151.7 -76.9 167.5 26.7 -6.9 7.7 47 47 A W E - H 0 95C 5 48,-1.8 48,-3.5 -2,-0.1 2,-0.4 -0.960 22.3-172.4-158.4 139.2 23.9 -7.6 10.2 48 48 A S E + H 0 94C 26 -28,-0.3 -28,-3.5 -2,-0.3 2,-0.3 -0.986 32.8 105.8-138.9 130.6 20.8 -9.7 10.2 49 49 A G E -FH 19 93C 8 44,-2.1 44,-2.0 -2,-0.4 2,-0.3 -0.933 49.6 -94.1-175.3-163.5 18.2 -9.7 12.8 50 50 A R E -FH 18 92C 76 -32,-2.1 -32,-2.2 -2,-0.3 2,-0.3 -0.931 15.1-157.7-143.0 155.1 14.8 -8.8 14.0 51 51 A F E +FH 17 91C 0 40,-2.6 40,-2.5 -2,-0.3 2,-0.3 -0.962 18.0 161.5-134.4 147.6 12.9 -6.1 16.0 52 52 A W E -F 16 0C 0 -36,-1.6 -36,-2.4 -2,-0.3 2,-0.4 -0.932 30.6-120.3-154.5 172.2 9.6 -6.2 17.8 53 53 A G E -F 15 0C 0 36,-0.4 2,-0.3 -2,-0.3 36,-0.2 -0.991 17.7-147.9-125.3 135.1 7.6 -4.3 20.4 54 54 A R E -F 14 0C 0 -40,-2.0 -40,-2.5 -2,-0.4 2,-0.3 -0.746 16.7-159.9 -95.5 147.5 6.4 -5.7 23.7 55 55 A T E +M 69 0D 19 14,-0.8 14,-1.7 -2,-0.3 13,-0.9 -0.887 60.9 24.7-125.6 160.5 3.1 -4.4 25.2 56 56 A R E S+ 0 0 104 -44,-0.4 12,-1.4 -2,-0.3 2,-0.3 0.942 80.3 168.6 55.6 51.6 1.5 -4.4 28.7 57 57 A b E +M 67 0D 14 10,-0.3 2,-0.3 -3,-0.2 10,-0.3 -0.706 9.2 156.3 -93.7 151.0 4.8 -4.6 30.4 58 58 A S E -M 66 0D 67 8,-2.5 8,-2.8 -2,-0.3 2,-0.5 -0.943 49.5-103.6-164.9 149.5 5.5 -4.2 34.1 59 59 A T E -M 65 0D 91 -2,-0.3 6,-0.3 6,-0.3 17,-0.0 -0.709 54.2-134.8 -69.5 126.1 8.0 -5.2 36.7 60 60 A D > - 0 0 57 4,-3.5 3,-2.1 -2,-0.5 -1,-0.1 -0.094 25.6 -86.4 -85.4-177.9 6.1 -7.9 38.5 61 61 A A T 3 S+ 0 0 118 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.713 129.3 54.7 -63.9 -19.8 5.6 -8.6 42.2 62 62 A A T 3 S- 0 0 68 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.404 122.5-106.0 -92.1 -0.7 8.8 -10.7 42.2 63 63 A G S < S+ 0 0 53 -3,-2.1 2,-0.4 1,-0.3 -2,-0.1 0.659 78.7 131.6 84.9 16.5 10.8 -7.7 40.7 64 64 A K - 0 0 120 12,-0.1 -4,-3.5 -6,-0.0 2,-0.6 -0.868 61.2-121.9-105.3 134.0 11.0 -9.2 37.2 65 65 A F E +MN 59 75D 14 10,-2.3 10,-0.5 -2,-0.4 2,-0.3 -0.653 43.1 169.2 -72.2 115.9 10.2 -7.3 34.0 66 66 A T E -M 58 0D 52 -8,-2.8 -8,-2.5 -2,-0.6 2,-0.3 -0.967 18.5-158.1-133.6 148.1 7.4 -9.2 32.3 67 67 A b E -M 57 0D 15 -2,-0.3 4,-0.4 -10,-0.3 -10,-0.3 -0.953 21.7-137.7-128.2 145.1 5.1 -8.3 29.3 68 68 A E E S+ 0 0 103 -12,-1.4 2,-0.4 -13,-0.9 -12,-0.2 0.769 94.2 40.2 -75.9 -24.2 1.7 -9.7 28.2 69 69 A T E S-M 55 0D 3 -14,-1.7 -14,-0.8 1,-0.1 -1,-0.1 -0.986 126.2 -6.8-126.1 143.2 2.8 -9.7 24.6 70 70 A A S S+ 0 0 4 15,-0.7 -1,-0.1 17,-0.6 -2,-0.1 0.679 76.5 179.8 57.2 28.0 6.2 -10.6 23.0 71 71 A D - 0 0 32 -4,-0.4 14,-2.6 14,-0.2 -1,-0.2 -0.268 22.3-153.7 -59.0 143.9 8.0 -11.1 26.3 72 72 A c - 0 0 10 12,-0.2 -1,-0.1 4,-0.2 11,-0.1 0.416 29.3-126.4-106.3 1.3 11.6 -12.1 25.9 73 73 A G S S+ 0 0 60 -8,-0.1 -7,-0.1 1,-0.1 -2,-0.1 0.608 74.9 118.5 76.4 12.8 11.9 -13.9 29.2 74 74 A S S S- 0 0 36 2,-0.3 3,-0.1 -9,-0.1 -1,-0.1 0.663 73.4-130.7 -85.7 -16.6 15.0 -12.1 30.5 75 75 A G B S+N 65 0D 24 -10,-0.5 -10,-2.3 1,-0.3 2,-0.3 0.527 80.8 82.9 73.2 5.8 13.2 -10.6 33.5 76 76 A Q S S- 0 0 112 2,-0.4 -2,-0.3 -12,-0.2 -1,-0.3 -0.866 92.4-111.7-129.4 167.1 14.7 -7.2 32.4 77 77 A V S S+ 0 0 51 -2,-0.3 -46,-0.2 -3,-0.1 2,-0.1 0.946 105.8 74.3 -61.5 -46.2 13.9 -4.4 30.0 78 78 A A S S- 0 0 29 1,-0.1 -2,-0.4 -48,-0.1 -48,-0.2 -0.455 75.0-152.4 -63.8 137.5 17.0 -5.6 28.1 79 79 A c > - 0 0 1 -2,-0.1 3,-1.2 -62,-0.1 -1,-0.1 0.662 19.3-150.3 -88.4 -16.4 16.3 -8.8 26.2 80 80 A N T 3 S- 0 0 94 1,-0.3 3,-0.1 -50,-0.1 -62,-0.1 0.759 70.2 -41.0 60.9 31.2 20.0 -9.8 26.4 81 81 A G T 3 S+ 0 0 31 -64,-0.4 2,-0.3 1,-0.4 -1,-0.3 0.612 109.0 123.9 89.8 14.5 20.0 -11.8 23.1 82 82 A A < - 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0 0 16 -2,-0.5 3,-0.6 4,-0.3 2,-0.2 -0.274 18.1-110.1 -68.4 152.5 24.4 -5.9 3.5 97 97 A A G > S+ 0 0 60 1,-0.2 3,-1.7 -52,-0.2 -1,-0.1 -0.512 96.4 10.1 -70.2 149.5 28.2 -6.3 3.7 98 98 A N G 3 S- 0 0 165 1,-0.3 -1,-0.2 -2,-0.2 114,-0.1 0.819 133.0 -56.5 50.2 47.8 30.3 -3.6 2.1 99 99 A G G < S+ 0 0 45 -3,-0.6 113,-1.9 1,-0.1 -1,-0.3 0.673 100.3 143.9 65.3 19.7 27.5 -1.1 1.4 100 100 A G < - 0 0 25 -3,-1.7 2,-0.8 111,-0.2 113,-0.6 0.246 58.1 -49.3 -76.8-158.5 25.5 -3.5 -0.6 101 101 A Q E - J 0 211C 113 110,-0.2 110,-0.3 -6,-0.1 -1,-0.2 -0.670 52.2-158.9 -87.3 106.7 21.8 -4.1 -1.0 102 102 A D E - J 0 210C 2 108,-2.6 108,-1.8 -2,-0.8 2,-0.3 -0.396 6.6-161.1 -68.5 156.9 20.0 -4.4 2.3 103 103 A Y E +IJ 94 209C 97 -9,-1.9 -9,-3.3 106,-0.2 2,-0.3 -0.980 17.4 157.1-140.7 156.9 16.6 -6.2 2.4 104 104 A Y E +I 93 0C 2 104,-1.6 2,-0.3 -2,-0.3 -11,-0.2 -0.955 10.1 174.9-164.7 169.0 13.9 -6.0 5.0 105 105 A D E -I 92 0C 8 -13,-2.1 -13,-2.6 -2,-0.3 2,-0.5 -0.966 36.7-105.1-172.7 164.3 10.2 -6.4 5.8 106 106 A V E -I 91 0C 0 89,-0.4 91,-2.7 -2,-0.3 2,-0.4 -0.918 45.7-162.0 -92.5 135.1 7.4 -6.4 8.3 107 107 A S E -Ik 90 197C 3 -17,-3.1 -17,-2.1 -2,-0.5 3,-0.2 -0.977 32.2-178.4-127.7 134.7 6.5 -10.0 8.9 108 108 A L > + 0 0 0 89,-3.1 3,-1.9 -2,-0.4 90,-0.1 0.030 56.5 112.8-109.3 21.3 3.4 -11.6 10.4 109 109 A V T 3 S+ 0 0 44 1,-0.3 52,-0.3 88,-0.2 51,-0.2 0.868 86.2 40.2 -63.1 -35.1 4.8 -15.1 10.0 110 110 A D T 3 S- 0 0 46 1,-0.4 -22,-1.7 -22,-0.3 -1,-0.3 0.011 125.9-104.4 -98.0 27.3 4.9 -15.3 13.8 111 111 A G < - 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