==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 10-FEB-09 3G7M . COMPND 2 MOLECULE: XYLANASE INHIBITOR TL-XI; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR E.VANDERMARLIERE,C.M.COURTIN,W.LAMMENS,J.SCHOEPE,S.V.STRELKO . 151 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7825.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 86 57.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 34.4 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 3.3 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+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 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 0 0 RESIDUES PER ALPHA HELIX . 0 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 . 2 2 1 1 3 1 1 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 0 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 73 0, 0.0 143,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 106.6 -29.0 16.5 -6.0 2 2 A P + 0 0 32 0, 0.0 143,-3.1 0, 0.0 2,-0.4 -0.970 360.0 8.3 -84.6 -27.9 -29.2 13.5 -6.8 3 3 A L E -Ab 38 145A 2 35,-2.2 35,-3.9 141,-0.2 2,-0.4 -0.973 68.7-179.3-114.8 133.2 -32.8 13.7 -8.1 4 4 A T E -Ab 37 146A 26 141,-1.9 143,-2.6 -2,-0.4 2,-0.6 -0.992 12.6-162.9-134.4 126.1 -34.5 17.0 -8.6 5 5 A I E -Ab 36 147A 0 31,-2.0 31,-2.3 -2,-0.4 2,-0.4 -0.950 16.9-168.3-110.3 117.3 -38.1 17.6 -9.8 6 6 A T E -Ab 35 148A 4 141,-3.4 143,-2.5 -2,-0.6 2,-0.7 -0.857 16.2-146.2-112.5 136.9 -38.7 21.2 -10.9 7 7 A N E + b 0 149A 0 27,-2.3 26,-2.5 -2,-0.4 143,-0.1 -0.899 24.0 165.4-103.4 107.3 -42.0 22.9 -11.8 8 8 A R + 0 0 150 141,-2.7 142,-0.2 -2,-0.7 -1,-0.1 0.229 43.8 108.1-104.0 11.3 -41.6 25.6 -14.5 9 9 A a S S- 0 0 5 2,-0.2 24,-0.2 1,-0.1 4,-0.1 -0.399 78.1-121.1 -79.0 160.7 -45.3 26.0 -15.2 10 10 A H S S+ 0 0 188 -2,-0.1 2,-0.3 22,-0.1 -1,-0.1 0.368 94.9 61.0 -82.7 5.2 -47.4 29.0 -14.3 11 11 A F S S- 0 0 104 20,-0.1 -2,-0.2 19,-0.0 2,-0.2 -0.896 97.9 -88.1-129.1 159.6 -49.7 26.8 -12.2 12 12 A T - 0 0 37 -2,-0.3 41,-0.5 20,-0.1 2,-0.3 -0.478 41.8-166.3 -66.7 129.7 -49.2 24.5 -9.2 13 13 A V E -EF 30 52B 0 17,-2.2 17,-2.7 -2,-0.2 39,-0.2 -0.932 14.9-144.7-115.3 152.5 -48.2 20.9 -10.0 14 14 A W E - F 0 51B 33 37,-3.6 37,-0.6 -2,-0.3 15,-0.2 -0.827 19.6-153.1-114.4 88.4 -48.2 17.9 -7.7 15 15 A P E - F 0 50B 0 0, 0.0 13,-1.2 0, 0.0 2,-0.4 -0.305 9.4-162.8 -64.7 146.4 -45.3 15.6 -8.6 16 16 A A E -GF 27 49B 1 33,-2.8 33,-2.2 11,-0.2 2,-0.5 -0.998 7.7-168.1-135.0 129.9 -45.7 11.9 -7.8 17 17 A V E +GF 26 48B 15 9,-3.6 9,-2.9 -2,-0.4 2,-0.3 -0.977 14.3 164.7-117.3 126.6 -43.0 9.3 -7.5 18 18 A A E - F 0 47B 5 29,-2.5 29,-4.2 -2,-0.5 7,-0.2 -0.984 35.5-121.5-137.9 131.5 -43.9 5.6 -7.4 19 19 A L E > - F 0 46B 83 5,-0.4 3,-1.2 -2,-0.3 27,-0.3 -0.369 33.8-113.4 -63.7 149.8 -41.6 2.5 -7.9 20 20 A V T 3 S+ 0 0 39 25,-1.8 26,-0.1 1,-0.3 -1,-0.1 0.761 109.1 33.9 -63.9 -29.7 -42.8 0.2 -10.7 21 21 A L T 3 S+ 0 0 169 24,-0.3 2,-0.3 3,-0.0 -1,-0.3 0.315 96.4 97.6-111.4 8.3 -43.7 -2.8 -8.6 22 22 A A S < S- 0 0 45 -3,-1.2 55,-0.3 2,-0.1 0, 0.0 -0.706 73.3-126.1-103.0 148.0 -44.9 -1.2 -5.4 23 23 A Q S S+ 0 0 178 -2,-0.3 53,-1.3 53,-0.1 54,-0.3 0.844 85.2 9.6 -60.3 -36.0 -48.6 -0.6 -4.4 24 24 A G - 0 0 24 51,-0.2 -5,-0.4 53,-0.1 2,-0.2 -0.605 59.4-162.2-136.4-168.1 -48.1 3.1 -3.6 25 25 A G - 0 0 40 -2,-0.2 49,-0.4 -7,-0.2 2,-0.3 -0.847 16.3-108.8-159.0-170.4 -45.8 6.2 -3.8 26 26 A G E +G 17 0B 32 -9,-2.9 -9,-3.6 -2,-0.2 2,-0.3 -0.892 29.6 151.4-132.1 169.2 -45.0 9.7 -2.5 27 27 A G E -G 16 0B 34 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.974 22.0-131.1-170.5-168.4 -45.1 13.3 -3.7 28 28 A T - 0 0 48 -13,-1.2 2,-0.6 -2,-0.3 8,-0.1 -0.841 29.2 -96.9-145.5 178.6 -45.4 16.9 -2.9 29 29 A E - 0 0 96 -2,-0.3 2,-0.6 -15,-0.2 -15,-0.2 -0.947 36.7-165.7-102.5 123.5 -47.1 20.2 -3.8 30 30 A L B -E 13 0B 7 -17,-2.7 -17,-2.2 -2,-0.6 3,-0.1 -0.900 3.8-157.2-115.5 107.0 -44.9 22.3 -6.1 31 31 A H > - 0 0 104 -2,-0.6 3,-2.7 -19,-0.2 -24,-0.2 -0.322 50.5 -67.2 -65.6 156.1 -45.8 26.0 -6.6 32 32 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.2 0, 0.0 -24,-0.2 -0.289 127.3 16.7 -46.7 121.4 -44.6 27.7 -9.8 33 33 A G T 3 S+ 0 0 60 -26,-2.5 2,-0.2 1,-0.3 -25,-0.1 0.173 98.4 123.3 100.6 -11.3 -40.8 27.9 -9.6 34 34 A A < - 0 0 34 -3,-2.7 -27,-2.3 -27,-0.1 -1,-0.3 -0.499 42.4-157.2 -89.2 151.5 -40.4 25.3 -6.8 35 35 A S E -A 6 0A 63 -29,-0.2 2,-0.5 -2,-0.2 -29,-0.2 -0.845 10.7-140.3-122.8 159.2 -38.3 22.1 -6.9 36 36 A W E -A 5 0A 58 -31,-2.3 -31,-2.0 -2,-0.3 2,-0.4 -0.948 15.1-150.7-122.9 111.4 -38.3 18.8 -5.0 37 37 A S E -A 4 0A 85 -2,-0.5 2,-0.3 -33,-0.2 -33,-0.2 -0.671 21.3-173.7 -84.8 127.4 -34.9 17.3 -4.0 38 38 A L E -A 3 0A 37 -35,-3.9 -35,-2.2 -2,-0.4 2,-0.4 -0.887 23.6-131.2-124.6 151.2 -35.0 13.6 -3.8 39 39 A D - 0 0 135 -2,-0.3 -35,-0.0 -37,-0.2 -2,-0.0 -0.808 28.5-135.0 -96.6 141.3 -32.6 10.9 -2.7 40 40 A T - 0 0 26 -2,-0.4 -37,-0.0 1,-0.1 0, 0.0 -0.804 12.5-120.8-105.7 142.0 -32.1 7.9 -5.2 41 41 A P - 0 0 43 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.211 21.3-119.4 -72.7 163.1 -32.1 4.1 -4.4 42 42 A V S S+ 0 0 91 1,-0.1 2,-0.3 51,-0.1 -2,-0.0 0.747 95.6 8.9 -69.5 -27.1 -29.1 1.9 -5.1 43 43 A I S S+ 0 0 124 49,-0.2 49,-0.2 50,-0.1 -1,-0.1 -0.967 92.2 56.9-150.2 158.8 -31.4 -0.2 -7.4 44 44 A G E - H 0 91B 29 47,-1.0 47,-3.4 -2,-0.3 2,-0.3 -0.367 63.3 -91.0 111.3 172.6 -34.8 -0.2 -9.0 45 45 A S E - H 0 90B 26 45,-0.3 -25,-1.8 -2,-0.1 2,-0.3 -0.953 29.4-160.9-129.1 152.3 -37.0 1.9 -11.2 46 46 A Q E -FH 19 89B 17 43,-2.7 43,-2.7 -2,-0.3 2,-0.4 -0.959 15.7-133.4-132.8 144.5 -39.5 4.6 -10.4 47 47 A Y E -FH 18 88B 72 -29,-4.2 -29,-2.5 -2,-0.3 2,-0.4 -0.815 24.6-168.7 -92.5 141.5 -42.4 6.2 -12.3 48 48 A I E +FH 17 87B 0 39,-3.5 39,-2.5 -2,-0.4 2,-0.3 -0.996 16.7 150.9-134.9 125.2 -42.5 10.0 -12.1 49 49 A W E -F 16 0B 1 -33,-2.2 -33,-2.8 -2,-0.4 2,-0.3 -0.989 35.7-120.7-148.5 157.9 -45.4 12.2 -13.2 50 50 A G E -F 15 0B 0 35,-0.4 2,-0.4 -2,-0.3 35,-0.2 -0.755 18.0-155.3 -99.8 148.5 -47.0 15.5 -12.4 51 51 A R E -F 14 0B 10 -37,-0.6 -37,-3.6 -2,-0.3 2,-0.3 -0.960 8.3-163.1-122.3 139.3 -50.6 16.1 -11.3 52 52 A T E +FI 13 66B 22 14,-1.1 14,-1.7 -2,-0.4 13,-1.3 -0.864 63.5 26.3-120.7 154.5 -52.6 19.3 -11.7 53 53 A G S S+ 0 0 37 -41,-0.5 2,-0.5 -2,-0.3 12,-0.3 0.883 71.7 170.1 67.6 43.6 -55.8 20.6 -10.1 54 54 A b - 0 0 11 10,-0.2 2,-0.5 -3,-0.2 10,-0.2 -0.785 12.1-175.0 -91.7 123.7 -55.4 18.8 -6.8 55 55 A S E +L 63 0C 94 8,-1.6 8,-0.5 -2,-0.5 2,-0.3 -0.956 10.4 168.8-122.2 112.0 -57.8 19.9 -4.1 56 56 A F E -L 62 0C 72 -2,-0.5 6,-0.2 6,-0.2 5,-0.1 -0.928 22.7-139.3-120.5 145.7 -57.4 18.3 -0.7 57 57 A D - 0 0 95 4,-1.4 -1,-0.0 -2,-0.3 5,-0.0 -0.113 46.3 -79.8 -85.9-169.5 -58.9 19.0 2.8 58 58 A R S S+ 0 0 256 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.756 132.4 24.9 -67.3 -25.4 -57.1 19.0 6.2 59 59 A A S S- 0 0 92 2,-0.1 -1,-0.2 0, 0.0 -3,-0.0 0.969 120.3-136.0 -66.5 -56.9 -57.4 15.2 6.5 60 60 A G + 0 0 12 1,-0.1 12,-0.2 -5,-0.0 2,-0.1 0.326 51.1 162.9-142.2 126.8 -57.5 15.2 3.5 61 61 A K + 0 0 175 -5,-0.1 -4,-1.4 10,-0.1 2,-0.3 -0.439 34.3 112.7 -77.6 157.4 -59.6 13.5 0.8 62 62 A G E -L 56 0C 33 -6,-0.2 10,-0.4 -2,-0.1 2,-0.3 -0.897 48.7-113.3 158.1 175.4 -59.8 14.9 -2.7 63 63 A R E -L 55 0C 187 -8,-0.5 -8,-1.6 -2,-0.3 2,-0.3 -0.922 19.3-123.1-135.0 154.5 -58.8 14.2 -6.3 64 64 A b - 0 0 4 -2,-0.3 4,-0.4 -10,-0.2 -10,-0.2 -0.787 17.2-132.6 -98.5 150.6 -56.5 15.7 -8.9 65 65 A Q S S+ 0 0 161 -13,-1.3 2,-0.4 -2,-0.3 -12,-0.2 0.893 92.5 18.1 -69.1 -43.4 -57.8 16.9 -12.3 66 66 A T B S+I 52 0B 24 -14,-1.7 -14,-1.1 1,-0.1 -1,-0.2 -0.994 129.1 11.9-131.7 143.1 -55.1 15.1 -14.3 67 67 A G S S+ 0 0 0 14,-0.8 2,-0.3 16,-0.6 -1,-0.1 0.701 76.0 173.2 71.8 24.7 -52.8 12.3 -13.3 68 68 A D - 0 0 26 -4,-0.4 13,-1.5 12,-0.1 2,-0.7 -0.486 15.8-166.9 -69.9 124.2 -54.7 11.4 -10.1 69 69 A c S S- 0 0 0 2,-0.4 6,-0.2 -2,-0.3 7,-0.1 -0.842 70.1 -48.1-115.9 91.6 -53.5 8.3 -8.4 70 70 A G S > S- 0 0 40 -2,-0.7 3,-0.8 4,-0.2 5,-0.3 0.702 91.7 -97.5 57.8 22.6 -56.0 7.2 -5.8 71 71 A G T 3 S- 0 0 7 1,-0.3 -2,-0.4 3,-0.1 -8,-0.1 -0.509 92.9 -8.4 78.7-140.2 -56.2 10.7 -4.4 72 72 A S T 3 S+ 0 0 59 -10,-0.4 2,-0.9 -12,-0.2 -1,-0.3 0.891 129.4 68.6 -53.9 -49.6 -54.1 11.5 -1.3 73 73 A S S < S- 0 0 68 -3,-0.8 2,-3.1 1,-0.1 -1,-0.1 -0.705 84.3-147.5 -80.6 104.8 -53.2 7.8 -0.9 74 74 A L + 0 0 21 -2,-0.9 2,-0.5 -49,-0.4 4,-0.3 -0.104 50.9 134.1 -76.5 43.5 -51.0 7.4 -4.0 75 75 A T + 0 0 75 -2,-3.1 -51,-0.2 -5,-0.3 -52,-0.1 -0.855 17.5 102.3 -98.1 127.6 -52.1 3.8 -4.4 76 76 A c S S- 0 0 53 -53,-1.3 -1,-0.1 -2,-0.5 -52,-0.1 0.589 86.6-114.3-129.5 -61.4 -53.0 2.6 -8.0 77 77 A G - 0 0 35 -54,-0.3 -53,-0.1 -55,-0.3 -2,-0.1 0.414 65.4 -38.4-115.8 135.5 -50.6 1.3 -8.4 78 78 A G S S+ 0 0 6 -4,-0.3 -54,-0.1 -55,-0.2 -3,-0.1 0.426 111.9 104.4 80.5 0.3 -48.6 2.9 -11.1 79 79 A N + 0 0 109 3,-0.0 3,-0.1 -12,-0.0 -1,-0.1 -0.647 46.5 172.7-113.0 74.4 -51.8 3.5 -13.0 80 80 A P - 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