==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 16-JAN-12 3VNL . COMPND 2 MOLECULE: XYLOSE ISOMERASE DOMAIN PROTEIN TIM BARREL; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM CELLULOLYTICUM; . AUTHOR H.C.CHAN,Y.ZHU,Y.HU,T.P.KO,C.H.HUANG,F.REN,C.C.CHEN,R.T.GUO, . 1156 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41846.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 811 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 152 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 4 0.3 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 . 64 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 434 37.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.2 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 1 7 4 0 2 10 0 2 2 0 0 0 1 4 0 6 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 8 16 4 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 4 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 0 A A 0 0 104 0, 0.0 2,-0.1 0, 0.0 288,-0.0 0.000 360.0 360.0 360.0 -56.8 -21.5 -31.8 6.2 2 1 A M - 0 0 9 283,-0.1 2,-0.4 239,-0.0 239,-0.2 -0.491 360.0-122.5 -89.4 163.6 -19.0 -31.3 3.4 3 2 A K E -a 241 0A 119 237,-1.5 239,-2.7 236,-0.2 2,-0.4 -0.912 27.7-148.5-104.9 134.4 -15.5 -32.7 3.2 4 3 A H E +a 242 0A 1 -2,-0.4 28,-3.1 237,-0.2 29,-2.0 -0.877 22.9 162.1-110.6 136.3 -12.7 -30.1 2.8 5 4 A G E -ab 243 33A 1 237,-2.7 239,-2.5 -2,-0.4 2,-0.3 -0.777 24.9-140.3-138.8-179.4 -9.4 -30.5 1.0 6 5 A I E -ab 244 34A 0 27,-1.1 29,-2.3 237,-0.3 2,-0.3 -0.987 27.7-111.6-144.9 146.7 -6.5 -28.6 -0.5 7 6 A Y E > - b 0 35A 14 237,-2.1 3,-1.7 -2,-0.3 29,-0.2 -0.647 21.4-134.7 -78.2 136.2 -4.5 -29.2 -3.7 8 7 A Y G > S+ 0 0 0 27,-2.5 3,-2.2 -2,-0.3 4,-0.3 0.813 97.7 78.2 -63.5 -28.4 -0.9 -30.2 -2.9 9 8 A A G 3 + 0 0 2 1,-0.3 3,-0.5 26,-0.2 -1,-0.3 0.568 69.1 82.4 -58.7 -11.3 0.2 -27.8 -5.6 10 9 A Y G < S+ 0 0 5 -3,-1.7 238,-0.3 1,-0.2 -1,-0.3 0.795 104.1 33.6 -60.0 -26.5 -0.2 -24.9 -3.2 11 10 A W S < S+ 0 0 9 -3,-2.2 2,-0.3 -4,-0.2 -1,-0.2 0.433 116.5 62.6-108.6 -2.0 3.3 -25.8 -1.9 12 11 A E - 0 0 59 -3,-0.5 237,-0.1 -4,-0.3 5,-0.1 -0.941 58.7-149.6-134.4 154.0 4.9 -27.1 -5.1 13 12 A Q S S+ 0 0 40 -2,-0.3 241,-2.8 241,-0.1 240,-0.4 0.398 78.2 58.5-102.0 0.9 5.9 -25.8 -8.5 14 13 A E S S- 0 0 82 2,-0.3 2,-1.0 239,-0.2 -2,-0.1 -0.867 88.7-106.7-126.1 164.2 5.6 -29.0 -10.6 15 14 A W S S+ 0 0 40 -2,-0.3 2,-0.3 21,-0.1 24,-0.1 -0.169 100.3 45.9 -82.3 43.1 2.7 -31.3 -11.3 16 15 A E + 0 0 119 -2,-1.0 -2,-0.3 23,-0.1 2,-0.3 -0.939 61.4 148.0-171.8 155.8 4.1 -34.1 -9.1 17 16 A A - 0 0 23 -2,-0.3 2,-1.9 20,-0.1 3,-0.1 -0.982 60.6 -58.2-175.1 179.5 5.5 -34.3 -5.6 18 17 A D >> - 0 0 88 -2,-0.3 4,-1.5 1,-0.2 3,-0.8 -0.572 51.1-177.3 -76.4 84.7 6.0 -36.5 -2.5 19 18 A Y H 3> S+ 0 0 1 -2,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.804 76.9 63.2 -56.0 -31.1 2.2 -36.9 -1.9 20 19 A K H 3> S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.933 100.6 52.2 -60.1 -42.7 2.9 -38.8 1.3 21 20 A Y H <> S+ 0 0 96 -3,-0.8 4,-2.4 1,-0.2 -2,-0.2 0.939 112.0 46.0 -58.6 -45.4 4.6 -35.8 2.8 22 21 A Y H X S+ 0 0 10 -4,-1.5 4,-3.8 2,-0.2 5,-0.4 0.879 108.0 56.3 -69.8 -30.1 1.5 -33.6 2.0 23 22 A I H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 5,-0.2 0.962 109.5 46.1 -63.0 -48.9 -0.9 -36.2 3.3 24 23 A E H X S+ 0 0 107 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.939 116.1 48.0 -60.0 -40.5 1.0 -36.1 6.7 25 24 A K H X S+ 0 0 22 -4,-2.4 4,-2.1 -5,-0.2 3,-0.2 0.976 111.6 44.6 -67.3 -52.3 0.9 -32.3 6.5 26 25 A V H X>S+ 0 0 0 -4,-3.8 5,-2.3 1,-0.2 4,-0.6 0.843 110.0 58.4 -66.1 -24.1 -2.8 -31.7 5.6 27 26 A A H ><5S+ 0 0 15 -4,-2.0 3,-0.9 -5,-0.4 -1,-0.2 0.932 107.2 44.9 -70.0 -43.7 -3.8 -34.2 8.2 28 27 A K H 3<5S+ 0 0 164 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.860 110.0 55.9 -68.4 -29.3 -2.1 -32.3 11.0 29 28 A L H 3<5S- 0 0 20 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.639 121.5-111.6 -74.5 -11.5 -3.6 -29.1 9.6 30 29 A G T <<5 + 0 0 32 -3,-0.9 -3,-0.2 -4,-0.6 -2,-0.1 0.568 63.8 149.2 96.5 7.9 -7.1 -30.7 9.9 31 30 A F < - 0 0 7 -5,-2.3 -1,-0.2 1,-0.1 -26,-0.2 -0.314 41.4-149.3 -69.7 157.5 -8.1 -31.2 6.3 32 31 A D S S+ 0 0 39 -28,-3.1 30,-2.3 1,-0.2 2,-0.3 0.740 78.2 33.4 -98.3 -28.2 -10.3 -34.1 5.2 33 32 A I E -bc 5 62A 5 -29,-2.0 -27,-1.1 28,-0.2 2,-0.4 -0.938 54.2-159.3-134.0 152.1 -8.8 -34.4 1.7 34 33 A L E -bc 6 63A 0 28,-1.9 30,-1.8 -2,-0.3 2,-0.5 -0.998 19.3-152.7-123.6 128.5 -5.6 -33.9 -0.2 35 34 A E E -bc 7 64A 0 -29,-2.3 -27,-2.5 -2,-0.4 2,-0.3 -0.877 17.0-170.2-103.1 136.5 -6.0 -33.4 -3.9 36 35 A I E - c 0 65A 0 28,-2.6 30,-2.5 -2,-0.5 2,-0.3 -0.838 26.1-103.7-124.8 159.7 -3.1 -34.6 -6.0 37 36 A A E - c 0 66A 4 -2,-0.3 4,-0.3 28,-0.2 30,-0.2 -0.625 21.9-144.2 -82.1 141.0 -2.1 -34.2 -9.7 38 37 A A S > S+ 0 0 0 28,-2.0 3,-1.8 -2,-0.3 29,-0.1 0.788 77.5 91.0 -77.1 -28.2 -2.6 -37.4 -11.9 39 38 A S T 3 S+ 0 0 47 1,-0.3 -1,-0.2 27,-0.2 -23,-0.1 0.750 88.1 42.4 -44.2 -39.9 0.4 -36.9 -14.1 40 39 A P T > S+ 0 0 8 0, 0.0 3,-2.0 0, 0.0 -1,-0.3 0.724 94.2 85.6 -83.2 -13.7 3.0 -39.0 -12.0 41 40 A L G X S+ 0 0 1 -3,-1.8 3,-1.7 1,-0.3 -2,-0.2 0.787 77.0 62.3 -57.1 -34.2 0.5 -41.8 -11.3 42 41 A P G 3 S+ 0 0 25 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.655 103.1 53.8 -69.1 -7.1 1.0 -43.8 -14.5 43 42 A F G < S+ 0 0 171 -3,-2.0 2,-0.5 -4,-0.1 -2,-0.2 0.086 82.3 112.5-110.7 21.3 4.7 -44.3 -13.3 44 43 A Y < - 0 0 37 -3,-1.7 2,-0.0 4,-0.0 -3,-0.0 -0.849 61.5-140.2 -96.2 125.6 3.8 -45.7 -9.9 45 44 A S > - 0 0 54 -2,-0.5 4,-2.3 1,-0.1 3,-0.2 -0.301 35.0 -96.3 -72.1 168.7 4.7 -49.4 -9.4 46 45 A D H > S+ 0 0 94 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.907 125.0 48.9 -57.9 -44.3 2.1 -51.5 -7.5 47 46 A I H > S+ 0 0 106 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.872 108.2 55.0 -66.4 -30.8 3.8 -51.1 -4.2 48 47 A Q H > S+ 0 0 87 -3,-0.2 4,-2.5 2,-0.2 5,-0.2 0.967 108.7 48.5 -65.2 -46.5 4.1 -47.3 -4.6 49 48 A I H X S+ 0 0 2 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.944 111.9 49.7 -55.3 -47.4 0.4 -47.2 -5.2 50 49 A N H X S+ 0 0 79 -4,-2.4 4,-3.0 1,-0.2 -1,-0.2 0.856 110.0 49.7 -62.4 -36.1 -0.2 -49.3 -2.1 51 50 A E H X S+ 0 0 98 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.906 110.4 49.7 -69.1 -43.2 2.0 -47.1 0.1 52 51 A L H X S+ 0 0 4 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.981 116.0 43.9 -60.0 -52.6 0.3 -43.9 -1.0 53 52 A K H X S+ 0 0 71 -4,-2.8 4,-2.7 1,-0.3 -2,-0.2 0.901 112.6 50.7 -57.1 -46.0 -3.1 -45.5 -0.3 54 53 A A H X S+ 0 0 61 -4,-3.0 4,-2.6 -5,-0.2 -1,-0.3 0.864 110.2 53.0 -63.0 -30.6 -1.9 -46.9 3.0 55 54 A C H X S+ 0 0 16 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.949 109.9 45.5 -69.5 -46.2 -0.6 -43.4 3.9 56 55 A A H <>S+ 0 0 6 -4,-2.5 5,-3.2 2,-0.2 4,-0.3 0.948 115.9 47.0 -62.8 -44.1 -3.9 -41.7 3.2 57 56 A H H ><5S+ 0 0 155 -4,-2.7 3,-1.9 1,-0.2 -2,-0.2 0.950 110.1 51.0 -62.2 -51.7 -5.8 -44.4 5.1 58 57 A G H 3<5S+ 0 0 63 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.793 114.4 45.9 -57.3 -31.0 -3.5 -44.4 8.1 59 58 A N T 3<5S- 0 0 51 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.342 112.4-116.6 -95.1 4.7 -3.8 -40.6 8.3 60 59 A G T < 5 + 0 0 62 -3,-1.9 2,-0.4 -4,-0.3 -3,-0.2 0.849 69.4 139.5 66.9 32.7 -7.6 -40.5 7.8 61 60 A I < - 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0 0 13 -3,-1.2 3,-2.5 1,-0.2 38,-0.2 -0.466 35.6-169.5 -71.6 93.5 -7.1 -34.7 -25.8 75 74 A L T 3 S+ 0 0 0 -2,-1.1 58,-0.2 36,-0.7 -1,-0.2 0.632 86.9 54.4 -56.7 -14.3 -10.4 -36.7 -25.8 76 75 A S T 3 S+ 0 0 0 57,-0.1 -1,-0.3 56,-0.1 54,-0.2 0.401 79.6 133.2-100.3 -0.9 -11.9 -34.1 -28.1 77 76 A S < - 0 0 6 -3,-2.5 6,-0.2 1,-0.1 -5,-0.0 -0.190 56.7-141.6 -58.1 140.2 -9.2 -34.2 -30.8 78 77 A P S S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.845 85.1 89.2 -67.2 -31.1 -10.2 -34.4 -34.5 79 78 A D S >> S- 0 0 68 1,-0.2 4,-1.8 2,-0.0 3,-1.0 -0.579 73.5-150.7 -71.2 110.0 -7.2 -36.8 -34.9 80 79 A P H 3> S+ 0 0 76 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.678 93.2 56.0 -54.4 -25.6 -8.7 -40.4 -34.2 81 80 A D H 3> S+ 0 0 121 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.816 104.4 50.6 -79.1 -35.3 -5.3 -41.7 -33.0 82 81 A I H <> S+ 0 0 46 -3,-1.0 4,-3.0 2,-0.2 5,-0.2 0.920 111.1 50.1 -68.1 -42.3 -5.0 -39.0 -30.4 83 82 A R H X S+ 0 0 56 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.904 111.5 48.9 -60.6 -41.7 -8.5 -39.9 -29.2 84 83 A K H X S+ 0 0 117 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.904 113.2 45.4 -64.6 -44.6 -7.5 -43.5 -29.1 85 84 A N H X S+ 0 0 89 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.893 113.1 53.2 -63.8 -40.5 -4.2 -42.8 -27.1 86 85 A A H X S+ 0 0 0 -4,-3.0 4,-3.0 2,-0.2 -2,-0.2 0.927 108.1 47.9 -61.6 -47.9 -6.3 -40.5 -24.9 87 86 A K H X S+ 0 0 38 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.887 112.3 49.9 -62.6 -38.7 -8.9 -43.2 -24.1 88 87 A A H X S+ 0 0 50 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.837 110.2 51.3 -70.0 -30.5 -6.1 -45.7 -23.4 89 88 A F H X S+ 0 0 30 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.965 113.3 44.0 -69.5 -50.2 -4.4 -43.1 -21.1 90 89 A Y H X S+ 0 0 0 -4,-3.0 4,-3.4 1,-0.2 5,-0.3 0.910 111.4 54.0 -62.3 -40.0 -7.6 -42.6 -19.1 91 90 A T H X S+ 0 0 40 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.941 113.0 42.5 -59.6 -46.6 -8.4 -46.3 -19.0 92 91 A D H X S+ 0 0 67 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.921 115.6 50.8 -64.7 -41.9 -5.1 -47.1 -17.4 93 92 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.937 107.9 51.3 -62.3 -46.4 -5.3 -44.0 -15.2 94 93 A L H X S+ 0 0 0 -4,-3.4 4,-1.9 1,-0.2 -1,-0.2 0.875 108.8 51.4 -60.8 -36.5 -8.8 -44.9 -13.9 95 94 A K H X S+ 0 0 117 -4,-1.7 4,-2.2 -5,-0.3 -1,-0.2 0.882 108.5 51.4 -68.7 -35.9 -7.6 -48.5 -13.0 96 95 A R H X S+ 0 0 46 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.906 108.1 53.1 -66.1 -37.5 -4.7 -46.9 -11.1 97 96 A L H X>S+ 0 0 0 -4,-2.6 5,-2.6 1,-0.2 4,-0.7 0.883 105.9 53.4 -63.4 -35.9 -7.2 -44.8 -9.3 98 97 A Y H ><5S+ 0 0 153 -4,-1.9 3,-1.4 1,-0.2 -1,-0.2 0.954 108.1 48.8 -63.9 -45.9 -9.1 -47.9 -8.4 99 98 A K H 3<5S+ 0 0 77 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.847 111.5 52.1 -62.7 -28.3 -6.0 -49.5 -6.9 100 99 A L H 3<5S- 0 0 5 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.557 110.7-120.9 -83.3 -7.1 -5.5 -46.2 -5.0 101 100 A D T <<5 + 0 0 90 -3,-1.4 2,-0.4 -4,-0.7 -38,-0.3 0.856 63.7 148.0 67.0 34.7 -9.0 -46.2 -3.5 102 101 A V < + 0 0 0 -5,-2.6 -1,-0.3 -6,-0.1 -38,-0.1 -0.860 26.8 179.8-100.1 136.3 -9.6 -42.9 -5.2 103 102 A H + 0 0 87 -40,-0.6 44,-2.6 -2,-0.4 2,-0.3 0.230 57.2 58.8-125.7 17.2 -13.1 -42.1 -6.4 104 103 A L E + e 0 147A 18 -41,-0.3 -39,-2.0 42,-0.2 2,-0.4 -0.956 46.4 174.6-150.4 127.9 -13.0 -38.7 -8.0 105 104 A I E +de 65 148A 0 42,-2.2 44,-3.1 -2,-0.3 2,-0.3 -0.976 16.5 171.2-126.9 143.2 -11.0 -37.2 -10.8 106 105 A G E +de 66 149A 0 -41,-2.1 -39,-1.6 -2,-0.4 2,-0.3 -0.946 21.5 83.6-147.7 168.6 -11.6 -33.6 -12.1 107 106 A G E S- e 0 150A 5 42,-0.7 44,-2.2 -2,-0.3 2,-2.0 -0.859 95.2 -29.4 130.7-165.6 -10.3 -30.9 -14.4 108 107 A A S > S+ 0 0 3 -41,-0.5 3,-1.6 -2,-0.3 42,-0.1 -0.355 74.9 151.2 -82.3 56.5 -10.6 -30.2 -18.1 109 108 A L T 3 + 0 0 0 -2,-2.0 -34,-0.3 40,-0.4 -1,-0.2 0.686 63.6 61.6 -64.0 -20.9 -11.0 -33.9 -18.8 110 109 A Y T 3 S+ 0 0 0 -3,-0.3 -1,-0.3 41,-0.1 2,-0.2 0.192 124.8 0.3 -89.3 14.6 -13.2 -33.1 -21.9 111 110 A S S < S- 0 0 0 -3,-1.6 -36,-0.7 -36,-0.1 2,-0.3 -0.548 91.7 -86.4-164.0-135.6 -10.3 -31.3 -23.6 112 111 A Y - 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