==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 06-MAY-04 1T6E . COMPND 2 MOLECULE: XYLANASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR S.SANSEN,C.J.DE RANTER,K.GEBRUERS,K.BRIJS,C.M.COURTIN,J.A.DE . 361 4 6 2 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15606.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 28.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 . 37 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 3 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 2 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 8 3 5 2 1 0 0 0 0 1 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 2 0 1 0 0 0 0 0 0 0 1 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 X L 0 0 102 0, 0.0 102,-0.1 0, 0.0 154,-0.1 0.000 360.0 360.0 360.0 162.0 -11.3 51.4 34.8 2 2 X P - 0 0 14 0, 0.0 100,-1.9 0, 0.0 2,-0.5 -0.175 360.0-116.5 -57.8 158.8 -9.2 52.7 31.9 3 3 X V E -AB 101 173A 0 170,-2.6 170,-3.1 98,-0.2 2,-0.4 -0.880 23.9-157.2-113.8 127.2 -7.1 55.9 32.6 4 4 X L E +AB 100 172A 17 96,-3.3 96,-1.6 -2,-0.5 168,-0.2 -0.870 14.0 172.3-107.4 132.7 -7.8 59.2 30.8 5 5 X A E - B 0 171A 2 166,-2.7 166,-1.9 -2,-0.4 2,-0.2 -0.998 31.9-117.5-134.6 142.8 -5.3 62.0 30.3 6 6 X P E - B 0 170A 59 0, 0.0 2,-0.5 0, 0.0 164,-0.3 -0.567 27.1-137.6 -75.9 146.6 -5.6 65.2 28.2 7 7 X V E - B 0 169A 0 162,-1.7 162,-2.9 -2,-0.2 2,-0.4 -0.888 14.6-164.8-109.0 128.2 -3.1 65.6 25.4 8 8 X T E -C 17 0A 73 9,-2.4 9,-2.5 -2,-0.5 2,-0.7 -0.925 15.0-142.3-111.3 130.2 -1.4 69.0 24.6 9 9 X K E -C 16 0A 49 -2,-0.4 7,-0.2 158,-0.4 158,-0.2 -0.829 26.9-129.9 -84.5 115.9 0.4 69.8 21.3 10 10 X D > - 0 0 28 5,-3.3 4,-2.5 -2,-0.7 5,-0.2 -0.541 9.8-148.4 -67.5 119.8 3.4 71.8 22.3 11 11 X P T 4 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.911 93.1 45.8 -57.9 -41.4 3.5 75.0 20.1 12 12 X A T 4 S+ 0 0 95 1,-0.2 -2,-0.0 2,-0.1 -3,-0.0 0.914 129.6 19.9 -71.6 -42.2 7.4 75.3 20.1 13 13 X T T 4 S- 0 0 47 2,-0.1 -1,-0.2 0, 0.0 3,-0.1 0.560 88.6-133.4-103.4 -16.2 8.3 71.6 19.3 14 14 X S < + 0 0 41 -4,-2.5 2,-0.1 1,-0.2 320,-0.1 0.536 62.3 135.5 64.1 11.7 5.0 70.2 17.9 15 15 X L - 0 0 7 -5,-0.2 -5,-3.3 -6,-0.1 2,-0.4 -0.436 55.0-121.3 -82.5 161.2 5.4 67.2 20.2 16 16 X Y E -C 9 0A 2 12,-0.4 12,-3.1 215,-0.3 2,-0.3 -0.908 30.8-175.4-108.6 135.0 2.4 65.8 22.2 17 17 X T E -CD 8 27A 13 -9,-2.5 -9,-2.4 -2,-0.4 10,-0.2 -0.861 14.6-160.1-127.0 156.3 2.4 65.6 26.0 18 18 X I E - D 0 26A 2 8,-1.8 8,-2.3 -2,-0.3 -11,-0.1 -0.962 37.6 -97.6-125.9 152.2 0.2 64.4 28.9 19 19 X P E + D 0 25A 60 0, 0.0 6,-0.3 0, 0.0 3,-0.1 -0.461 39.6 176.6 -65.7 142.2 0.3 65.4 32.5 20 20 X F E - 0 0 2 4,-2.9 78,-2.8 1,-0.3 2,-0.3 0.757 55.1 -45.2-115.1 -66.4 2.4 62.9 34.5 21 21 X H E > S+ D 0 24A 46 3,-0.9 3,-2.2 76,-0.2 -1,-0.3 -0.942 110.4 13.5-162.7 153.1 2.5 64.2 38.1 22 22 X D T 3 S- 0 0 160 1,-0.3 3,-0.1 -2,-0.3 -1,-0.0 0.816 127.9 -51.3 54.6 42.1 3.1 67.5 40.0 23 23 X G T 3 S+ 0 0 84 1,-0.3 -1,-0.3 109,-0.0 2,-0.3 0.256 110.2 122.3 81.7 -14.4 2.8 69.8 37.0 24 24 X A E < -D 21 0A 16 -3,-2.2 -4,-2.9 108,-0.1 -3,-0.9 -0.609 45.2-158.8 -82.6 142.4 5.3 67.8 35.0 25 25 X S E -De 19 132A 16 106,-1.6 108,-2.6 -6,-0.3 109,-0.6 -0.750 6.2-140.9-113.4 163.6 4.3 66.3 31.6 26 26 X L E -De 18 134A 2 -8,-2.3 -8,-1.8 -2,-0.3 2,-0.4 -0.973 21.8-116.8-122.9 145.8 5.7 63.5 29.5 27 27 X V E -De 17 135A 2 107,-2.7 109,-3.3 -2,-0.4 2,-0.5 -0.636 28.6-124.9 -76.7 130.8 6.2 63.4 25.7 28 28 X L E + e 0 136A 1 -12,-3.1 2,-0.5 -2,-0.4 -12,-0.4 -0.652 31.3 180.0 -76.5 122.8 4.1 60.7 24.0 29 29 X D E > - e 0 137A 3 107,-2.5 109,-2.9 -2,-0.5 3,-1.7 -0.902 13.2-169.8-127.5 98.9 6.4 58.5 22.0 30 30 X V T 3 S+ 0 0 0 -2,-0.5 171,-0.3 1,-0.3 110,-0.1 0.592 90.8 45.9 -71.8 -6.9 4.5 55.8 20.2 31 31 X A T 3 S+ 0 0 11 169,-0.1 -1,-0.3 108,-0.1 169,-0.1 0.355 91.0 108.7-106.7 1.9 7.7 54.0 19.2 32 32 X G < - 0 0 3 -3,-1.7 107,-2.2 104,-0.2 109,-0.2 -0.634 51.9-162.2 -86.6 130.7 9.3 54.3 22.7 33 33 X P + 0 0 29 0, 0.0 110,-0.5 0, 0.0 2,-0.3 0.577 67.3 53.0 -85.6 -9.6 9.7 51.2 24.9 34 34 X L - 0 0 12 46,-0.1 103,-1.1 110,-0.1 2,-0.5 -0.871 67.8-133.2-127.1 153.9 10.1 52.9 28.3 35 35 X V E +F 136 0A 2 108,-0.5 83,-2.3 81,-0.4 2,-0.3 -0.941 42.3 171.0 -96.1 125.1 8.6 55.4 30.6 36 36 X W E +Fg 135 118A 4 99,-2.6 99,-1.5 -2,-0.5 2,-0.3 -0.991 10.3 157.0-142.4 152.2 11.4 57.8 31.7 37 37 X S E -Fg 134 119A 4 81,-2.4 83,-2.4 -2,-0.3 97,-0.2 -0.980 46.1 -91.3-158.9 155.3 11.6 61.0 33.6 38 38 X T - 0 0 36 95,-2.0 2,-0.3 -2,-0.3 95,-0.1 -0.413 49.5-145.9 -62.1 158.3 14.0 63.1 35.6 39 39 X a - 0 0 50 81,-0.4 3,-0.1 -2,-0.1 83,-0.1 -0.963 16.8 -94.3-134.1 149.0 13.6 62.2 39.3 40 40 X D > - 0 0 129 -2,-0.3 3,-1.9 1,-0.1 2,-0.1 -0.166 56.3 -87.7 -53.3 150.5 13.8 64.1 42.6 41 41 X G T 3 S+ 0 0 81 1,-0.3 -1,-0.1 3,-0.0 0, 0.0 -0.382 117.5 20.2 -59.3 137.0 17.1 64.0 44.3 42 42 X G T 3 S+ 0 0 82 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.596 81.3 160.6 74.6 10.7 17.2 61.0 46.6 43 43 X Q < - 0 0 62 -3,-1.9 -1,-0.2 1,-0.1 -4,-0.0 -0.513 45.3-117.4 -60.3 121.4 14.4 59.2 44.7 44 44 X P - 0 0 87 0, 0.0 50,-0.4 0, 0.0 2,-0.1 -0.506 21.2-129.5 -67.4 128.6 14.9 55.5 45.7 45 45 X P - 0 0 75 0, 0.0 48,-0.3 0, 0.0 2,-0.1 -0.473 33.1-103.1 -68.9 146.3 15.7 53.1 42.9 46 46 X A - 0 0 15 46,-2.8 2,-1.6 -2,-0.1 29,-0.3 -0.414 31.0-110.2 -71.4 151.6 13.5 50.0 42.8 47 47 X E + 0 0 193 27,-0.1 -1,-0.1 -2,-0.1 46,-0.1 -0.633 64.1 145.0 -85.6 82.7 15.0 46.8 44.1 48 48 X I - 0 0 17 -2,-1.6 27,-1.8 44,-0.1 44,-0.1 -0.963 42.3-141.6-129.2 109.0 15.2 45.0 40.7 49 49 X P B > -N 74 0B 65 0, 0.0 3,-1.6 0, 0.0 6,-0.4 -0.391 25.0-118.9 -63.1 150.4 18.1 42.7 39.9 50 50 X b T 3 S+ 0 0 21 23,-1.8 21,-0.1 1,-0.3 26,-0.0 0.701 115.7 57.1 -64.1 -19.4 19.4 42.9 36.4 51 51 X S T 3 S+ 0 0 85 22,-0.2 -1,-0.3 20,-0.1 20,-0.0 0.470 84.4 114.9 -87.4 -6.0 18.4 39.2 35.9 52 52 X S S <> S- 0 0 23 -3,-1.6 4,-2.3 1,-0.1 5,-0.2 -0.325 77.6-122.5 -66.4 146.2 14.8 40.0 36.9 53 53 X P H > S+ 0 0 100 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.884 115.7 55.5 -49.5 -42.0 12.0 39.5 34.3 54 54 X T H > S+ 0 0 46 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.866 107.7 47.3 -62.9 -41.0 11.2 43.2 34.9 55 55 X c H > S+ 0 0 3 -6,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.876 108.2 55.7 -65.6 -39.1 14.7 44.3 34.1 56 56 X L H X S+ 0 0 109 -4,-2.3 4,-0.6 1,-0.2 3,-0.5 0.933 106.9 49.8 -59.6 -43.2 14.6 42.1 31.0 57 57 X L H >< S+ 0 0 78 -4,-2.3 3,-0.9 1,-0.2 86,-0.4 0.915 107.8 55.6 -59.0 -40.9 11.4 44.0 29.9 58 58 X A H 3< S+ 0 0 9 -4,-1.7 20,-0.4 1,-0.2 -1,-0.2 0.783 117.9 32.4 -64.5 -28.7 13.3 47.3 30.5 59 59 X N H 3< S+ 0 0 44 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.252 85.2 107.7-112.6 11.4 16.2 46.3 28.2 60 60 X A S << S+ 0 0 54 -3,-0.9 -1,-0.1 -4,-0.6 -2,-0.1 0.706 86.8 37.2 -63.0 -24.6 14.3 44.2 25.6 61 61 X Y S S- 0 0 73 -4,-0.3 -1,-0.3 -3,-0.2 137,-0.0 -0.700 93.8-140.9-130.9 79.4 14.5 46.9 22.9 62 62 X P - 0 0 91 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 0.061 14.0-115.4 -48.6 144.3 18.0 48.5 23.2 63 63 X A > - 0 0 16 15,-0.1 3,-1.5 1,-0.1 2,-0.1 -0.601 36.2-105.5 -75.7 134.6 18.4 52.3 22.7 64 64 X P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.446 103.6 18.7 -58.5 129.9 20.6 53.2 19.7 65 65 X G T 3 S+ 0 0 86 1,-0.3 22,-0.1 -2,-0.1 -2,-0.0 0.424 104.3 100.8 91.1 2.2 24.1 54.4 20.8 66 66 X d < - 0 0 31 -3,-1.5 -1,-0.3 1,-0.1 12,-0.1 -0.851 67.5-125.0-122.8 157.6 24.1 52.9 24.3 67 67 X P - 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.981 8.2-158.3 -63.4 -74.2 25.6 49.7 25.8 68 68 X A - 0 0 48 9,-0.1 3,-0.1 2,-0.0 9,-0.0 0.896 36.1-149.8 70.2 72.6 23.2 47.3 27.6 69 69 X P - 0 0 92 0, 0.0 2,-0.3 0, 0.0 7,-0.1 0.130 25.4 -51.4 -72.8-171.1 26.1 45.7 29.6 70 70 X S 0 0 119 1,-0.1 -2,-0.0 0, 0.0 0, 0.0 -0.432 360.0 360.0 -79.9 119.7 26.6 42.2 31.0 71 71 X b 0 0 108 -2,-0.3 -1,-0.1 -3,-0.1 -20,-0.1 0.113 360.0 360.0-132.4 360.0 24.0 40.4 33.1 72 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 73 78 X K 0 0 205 0, 0.0 -23,-1.8 0, 0.0 -22,-0.2 0.000 360.0 360.0 360.0 72.2 23.5 43.7 41.2 74 79 X P B -N 49 0B 107 0, 0.0 2,-0.3 0, 0.0 -24,-0.1 0.266 360.0 -98.6 -51.4 160.9 20.8 46.4 40.4 75 80 X c - 0 0 7 -27,-1.8 17,-0.5 -29,-0.3 2,-0.4 -0.571 30.4-164.0 -81.3 132.8 19.0 47.0 37.0 76 81 X T E -H 91 0A 58 -2,-0.3 2,-0.2 15,-0.2 15,-0.2 -0.975 6.7-174.7-114.7 131.3 20.2 49.6 34.6 77 82 X A E -H 90 0A 0 13,-2.6 13,-2.0 -2,-0.4 -18,-0.1 -0.736 21.3-130.8-111.0 172.2 17.9 50.8 31.7 78 83 X Y - 0 0 28 -20,-0.4 11,-0.2 -2,-0.2 -15,-0.1 -0.738 16.6-154.3-131.4 80.1 18.8 53.2 28.9 79 84 X P - 0 0 0 0, 0.0 9,-1.5 0, 0.0 2,-0.4 -0.276 12.8-152.1 -52.9 141.0 16.3 56.0 28.4 80 85 X Y B -O 87 0C 50 7,-0.2 7,-0.2 -46,-0.1 -46,-0.1 -0.977 11.5-139.9-126.4 124.0 16.3 57.4 24.8 81 86 X N > - 0 0 0 5,-3.3 4,-2.1 -2,-0.4 5,-0.2 -0.781 14.3-158.0 -81.1 113.9 15.4 60.9 23.7 82 87 X P T 4 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 150,-0.0 0.556 85.8 47.3 -75.6 -8.8 13.5 60.3 20.4 83 88 X V T 4 S+ 0 0 64 43,-0.2 44,-0.1 3,-0.1 -2,-0.0 0.862 124.6 25.0 -94.5 -50.2 14.1 63.8 19.1 84 89 X S T 4 S- 0 0 62 42,-0.3 3,-0.1 40,-0.2 43,-0.1 0.657 96.5-129.7 -88.4 -22.9 17.8 64.3 19.7 85 90 X G < + 0 0 28 -4,-2.1 2,-0.1 1,-0.3 0, 0.0 0.408 59.0 142.1 83.7 1.4 18.7 60.6 19.6 86 91 X A - 0 0 43 -5,-0.2 -5,-3.3 38,-0.1 2,-0.3 -0.393 26.6-176.8 -77.5 149.7 20.6 60.9 22.9 87 92 X d B +O 80 0C 22 -7,-0.2 2,-0.3 -22,-0.1 -7,-0.2 -0.919 6.7 173.9-138.4 167.3 20.6 58.2 25.6 88 93 X A - 0 0 16 -9,-1.5 2,-0.2 -2,-0.3 -22,-0.1 -0.978 36.8 -83.0-164.3 165.3 21.9 57.6 29.0 89 94 X A + 0 0 57 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.481 45.9 168.7 -75.1 146.0 21.8 55.2 32.0 90 95 X G E -H 77 0A 7 -13,-2.0 -13,-2.6 -2,-0.2 2,-0.4 -0.975 31.1-122.1-156.1 145.6 19.1 55.4 34.5 91 96 X S E -HI 76 119A 44 28,-0.5 28,-2.2 -2,-0.3 -15,-0.2 -0.733 32.8-112.9 -88.4 135.7 17.8 53.3 37.3 92 97 X L E + I 0 118A 5 -17,-0.5 -46,-2.8 -2,-0.4 2,-0.3 -0.425 42.9 178.6 -60.5 140.9 14.3 52.0 37.3 93 98 X S E - I 0 117A 1 24,-2.2 24,-2.8 -48,-0.3 2,-0.3 -0.996 32.7-107.6-149.5 145.1 12.2 53.6 40.1 94 99 X H E + I 0 116A 123 -50,-0.4 2,-0.3 -2,-0.3 22,-0.2 -0.559 49.8 155.5 -73.7 135.4 8.6 53.4 41.3 95 100 X T E - I 0 115A 30 20,-2.4 20,-2.3 -2,-0.3 2,-0.4 -0.845 36.1-105.9-149.8 179.1 6.6 56.6 40.5 96 101 X R E - 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