==== 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 ISOMERASE(INTRAMOLECULAR OXIDOREDUCTASE)09-OCT-91 1XLF . COMPND 2 MOLECULE: D-XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER SP.; . AUTHOR C.A.COLLYER,K.HENRICK,D.M.BLOW . 786 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35561.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 552 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 1.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 49 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 291 37.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.4 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 6 2 2 0 2 2 2 2 2 2 0 0 0 0 2 0 1 1 2 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 8 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 0 0 PARALLEL BRIDGES PER LADDER . 4 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 2 A V 0 0 93 0, 0.0 315,-0.1 0, 0.0 314,-0.1 0.000 360.0 360.0 360.0 115.8 35.6 65.3 34.9 2 3 A Q - 0 0 76 313,-0.1 2,-0.1 309,-0.0 43,-0.1 -0.992 360.0-129.9-130.8 118.4 33.5 68.4 35.5 3 4 A P - 0 0 26 0, 0.0 43,-0.1 0, 0.0 309,-0.0 -0.406 22.8-169.9 -70.8 145.5 33.6 71.3 33.1 4 5 A T > - 0 0 73 -2,-0.1 3,-3.4 1,-0.0 4,-0.5 -0.980 42.5-100.5-129.7 154.2 34.2 74.7 34.5 5 6 A P G > S+ 0 0 77 0, 0.0 3,-0.8 0, 0.0 42,-0.1 0.741 120.2 71.2 -43.7 -23.5 33.9 78.1 32.5 6 7 A A G 3 S+ 0 0 76 1,-0.2 41,-0.0 2,-0.1 0, 0.0 0.710 85.9 64.9 -57.8 -32.8 37.7 77.9 32.3 7 8 A D G < S- 0 0 35 -3,-3.4 -1,-0.2 38,-0.2 281,-0.1 0.789 100.7-137.7 -69.8 -35.7 37.3 75.0 29.9 8 9 A H < + 0 0 58 -3,-0.8 280,-2.4 -4,-0.5 2,-0.4 0.820 34.1 173.2 72.3 36.7 35.7 77.5 27.3 9 10 A F E -a 288 0A 1 36,-0.3 38,-2.9 -5,-0.3 39,-1.4 -0.644 6.7-176.8 -77.6 120.9 32.9 75.1 26.2 10 11 A T E -ab 289 48A 0 278,-1.7 280,-2.3 -2,-0.4 2,-0.3 -0.872 6.7-169.4-122.3 150.6 30.6 77.0 23.9 11 12 A F E -ab 290 49A 0 37,-1.0 39,-2.1 -2,-0.3 2,-0.3 -0.999 21.9-120.4-138.6 145.9 27.3 75.7 22.3 12 13 A G E >> - b 0 50A 0 278,-1.0 3,-1.1 -2,-0.3 4,-0.9 -0.666 19.6-128.3 -89.4 156.7 25.0 77.2 19.6 13 14 A L H 3> S+ 0 0 9 37,-2.8 4,-1.4 1,-0.3 -1,-0.1 0.854 111.8 57.0 -64.7 -35.1 21.4 77.8 20.5 14 15 A W H 34 S+ 0 0 42 36,-0.3 4,-0.4 3,-0.2 -1,-0.3 0.707 97.9 65.0 -68.7 -22.6 20.4 75.8 17.4 15 16 A T H X4 S+ 0 0 0 -3,-1.1 3,-1.5 2,-0.2 -2,-0.2 0.989 116.3 21.8 -69.8 -67.0 22.4 72.7 18.7 16 17 A V H 3< S+ 0 0 0 -4,-0.9 -2,-0.2 1,-0.3 -1,-0.1 0.780 124.3 61.2 -70.5 -21.9 20.4 71.8 21.9 17 18 A G T 3< S+ 0 0 16 -4,-1.4 15,-0.4 -5,-0.3 2,-0.3 0.553 72.5 124.5 -80.5 -11.2 17.5 73.7 20.2 18 19 A W < - 0 0 50 -3,-1.5 -3,-0.1 -4,-0.4 -4,-0.1 -0.267 48.8-159.4 -57.7 119.4 17.4 71.3 17.2 19 20 A T - 0 0 28 -2,-0.3 10,-1.9 -5,-0.1 9,-1.8 0.596 37.5-106.6 -79.5 -12.7 13.8 70.1 17.1 20 21 A G + 0 0 0 1,-0.3 2,-0.2 7,-0.3 276,-0.1 0.375 65.9 143.2 98.1 2.5 14.4 67.0 15.1 21 22 A A + 0 0 45 8,-0.1 -1,-0.3 2,-0.1 5,-0.2 -0.522 20.2 166.0 -73.9 137.4 13.0 67.7 11.7 22 23 A D B > -F 25 0B 68 3,-2.3 3,-0.7 -2,-0.2 5,-0.0 -0.645 55.6 -78.1-133.2-169.2 15.2 66.1 8.9 23 24 A P T 3 S+ 0 0 117 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.715 129.9 40.3 -66.9 -23.8 14.4 65.5 5.2 24 25 A F T 3 S+ 0 0 196 1,-0.1 2,-0.3 2,-0.1 -3,-0.1 0.467 120.1 23.7-105.0 -1.3 12.2 62.5 5.9 25 26 A G B < -F 22 0B 25 -3,-0.7 -3,-2.3 -5,-0.0 -1,-0.1 -0.999 69.0-100.7-164.7 165.2 10.3 63.7 8.9 26 27 A V - 0 0 119 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.244 57.8 -69.8 -80.4 168.7 8.9 66.3 11.2 27 28 A A - 0 0 42 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.271 32.7-164.4 -57.8 141.7 10.2 67.6 14.5 28 29 A T S S+ 0 0 46 -9,-1.8 2,-0.3 -3,-0.1 -8,-0.2 0.393 72.4 53.0-106.1 -7.7 10.1 65.2 17.5 29 30 A R S S- 0 0 16 -10,-1.9 -8,-0.1 270,-0.1 3,-0.1 -0.935 85.3-109.9-128.0 152.9 10.6 67.9 20.2 30 31 A K - 0 0 74 -2,-0.3 -2,-0.1 1,-0.2 2,-0.0 -0.260 52.4 -78.9 -77.5 161.3 8.9 71.2 21.0 31 32 A N - 0 0 148 1,-0.1 2,-0.5 -2,-0.1 -1,-0.2 -0.332 46.1-122.5 -62.3 147.8 10.7 74.5 20.4 32 33 A L - 0 0 24 -15,-0.4 -1,-0.1 -3,-0.1 -15,-0.1 -0.855 16.5-128.3 -93.8 124.2 13.3 75.5 23.0 33 34 A D > - 0 0 88 -2,-0.5 4,-1.9 1,-0.1 3,-0.4 -0.565 15.5-138.6 -67.0 133.9 12.9 78.9 24.8 34 35 A P H > S+ 0 0 33 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.784 101.8 58.9 -62.1 -33.7 16.3 80.8 24.5 35 36 A V H > S+ 0 0 40 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.901 108.6 45.2 -61.6 -46.6 16.0 82.0 28.1 36 37 A E H > S+ 0 0 78 -3,-0.4 4,-3.7 2,-0.2 5,-0.3 0.871 108.0 56.8 -64.5 -42.5 15.9 78.3 29.2 37 38 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.925 108.7 48.0 -53.6 -53.1 18.8 77.3 26.9 38 39 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.833 114.7 43.5 -55.0 -44.7 21.0 79.9 28.6 39 40 A H H X S+ 0 0 69 -4,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.970 115.5 49.1 -72.0 -50.5 20.1 78.9 32.2 40 41 A K H X S+ 0 0 59 -4,-3.7 4,-1.4 2,-0.2 -2,-0.2 0.928 112.9 46.1 -55.1 -49.4 20.4 75.2 31.4 41 42 A L H >X>S+ 0 0 0 -4,-2.9 5,-2.2 -5,-0.3 4,-1.0 0.930 110.7 54.5 -60.3 -46.2 23.8 75.6 29.6 42 43 A A H ><5S+ 0 0 29 -4,-2.3 3,-1.2 1,-0.3 -2,-0.2 0.955 107.4 50.2 -55.3 -51.0 25.0 77.8 32.6 43 44 A E H 3<5S+ 0 0 142 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.777 107.7 53.8 -62.3 -26.9 24.1 75.0 35.0 44 45 A L H <<5S- 0 0 35 -4,-1.4 -1,-0.2 -3,-0.7 -2,-0.2 0.642 124.5 -96.6 -80.8 -15.8 26.1 72.3 33.0 45 46 A G T <<5 + 0 0 11 -3,-1.2 -36,-0.3 -4,-1.0 -38,-0.2 0.511 65.0 161.4 114.2 9.2 29.3 74.3 33.0 46 47 A A < - 0 0 4 -5,-2.2 -1,-0.2 -6,-0.2 -36,-0.2 -0.195 31.7-155.4 -63.1 150.9 29.2 76.1 29.6 47 48 A Y - 0 0 61 -38,-2.9 36,-1.4 1,-0.3 2,-0.3 0.867 69.4 -12.4 -88.2 -44.0 31.4 79.1 29.2 48 49 A G E -bc 10 83A 0 -39,-1.4 -37,-1.0 34,-0.2 2,-0.3 -0.947 54.5-125.5-156.8 174.6 29.2 80.7 26.5 49 50 A I E -b 11 0A 0 34,-2.2 37,-0.4 -2,-0.3 2,-0.3 -0.874 17.6-165.4-127.3 151.4 26.5 80.6 23.9 50 51 A T E +b 12 0A 0 -39,-2.1 -37,-2.8 -2,-0.3 2,-0.3 -0.910 9.9 177.5-135.0 161.4 26.4 81.3 20.2 51 52 A F E -g 87 0C 0 35,-0.7 37,-2.1 -2,-0.3 2,-0.4 -0.979 31.1-118.0-158.9 167.2 23.5 81.9 17.7 52 53 A H E >> -g 88 0C 19 -2,-0.3 3,-2.5 35,-0.2 4,-1.0 -0.882 44.3-109.3-102.0 141.2 22.5 82.7 14.1 53 54 A D H >> S+ 0 0 15 35,-1.9 4,-2.4 -2,-0.4 3,-1.1 0.845 119.5 43.5 -39.8 -58.0 20.4 86.0 13.8 54 55 A N H 34 S+ 0 0 46 1,-0.2 -1,-0.3 2,-0.2 5,-0.2 0.510 97.8 71.5 -73.6 -1.6 17.2 84.0 13.0 55 56 A D H <4 S+ 0 0 55 -3,-2.5 -1,-0.2 3,-0.1 -2,-0.2 0.877 119.9 20.5 -72.9 -36.3 17.7 81.3 15.7 56 57 A L H << S+ 0 0 10 -3,-1.1 -2,-0.2 -4,-1.0 -3,-0.1 0.898 130.8 39.3 -90.3 -68.8 16.9 84.2 18.1 57 58 A I S < S- 0 0 11 -4,-2.4 -1,-0.2 -5,-0.2 9,-0.1 -0.829 87.0-124.4-100.0 114.5 15.0 86.9 16.1 58 59 A P > - 0 0 59 0, 0.0 3,-1.5 0, 0.0 -3,-0.1 -0.115 21.6-114.2 -53.7 155.0 12.5 85.5 13.6 59 60 A F T 3 S+ 0 0 92 1,-0.3 -2,-0.0 -5,-0.2 -5,-0.0 0.900 117.6 39.1 -56.3 -48.4 12.9 86.6 9.9 60 61 A D T 3 S+ 0 0 137 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.165 84.4 142.2 -86.6 10.0 9.6 88.5 10.0 61 62 A A < - 0 0 26 -3,-1.5 -4,-0.0 1,-0.1 2,-0.0 -0.322 46.3-133.3 -57.3 132.5 9.9 90.0 13.6 62 63 A T > - 0 0 79 1,-0.1 4,-2.4 -2,-0.1 5,-0.2 -0.271 30.4-102.2 -74.4 169.8 8.6 93.5 14.1 63 64 A E H > S+ 0 0 75 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.865 122.7 53.1 -63.7 -39.8 10.8 96.0 16.0 64 65 A A H > S+ 0 0 75 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.986 111.4 48.7 -64.2 -54.6 8.9 95.7 19.2 65 66 A E H > S+ 0 0 96 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.923 109.8 49.9 -53.8 -45.4 9.3 92.0 19.0 66 67 A R H X S+ 0 0 93 -4,-2.4 4,-2.5 1,-0.3 -1,-0.2 0.934 110.7 51.0 -58.0 -46.3 13.1 92.1 18.3 67 68 A E H X S+ 0 0 128 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.3 0.916 110.1 48.9 -56.3 -44.7 13.5 94.4 21.3 68 69 A K H X S+ 0 0 129 -4,-2.0 4,-3.1 2,-0.2 3,-0.5 0.993 112.3 47.8 -60.2 -58.7 11.5 92.0 23.6 69 70 A I H X S+ 0 0 35 -4,-2.2 4,-2.7 1,-0.3 -2,-0.2 0.850 112.6 48.9 -50.0 -49.7 13.5 89.0 22.6 70 71 A L H X S+ 0 0 11 -4,-2.5 4,-3.1 -5,-0.3 -1,-0.3 0.865 110.8 50.9 -61.8 -39.1 16.8 90.9 23.0 71 72 A G H X S+ 0 0 43 -4,-2.1 4,-1.8 -3,-0.5 -2,-0.2 0.880 112.1 47.0 -65.3 -43.5 15.8 92.1 26.5 72 73 A D H X S+ 0 0 72 -4,-3.1 4,-2.1 2,-0.2 -2,-0.2 0.960 116.0 44.9 -65.9 -47.4 14.9 88.5 27.5 73 74 A F H X S+ 0 0 1 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.926 114.2 46.9 -66.3 -45.7 18.2 87.2 26.1 74 75 A N H X S+ 0 0 73 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.837 110.1 55.4 -64.0 -32.7 20.4 89.9 27.6 75 76 A Q H X S+ 0 0 112 -4,-1.8 4,-3.4 2,-0.2 3,-0.3 0.975 108.7 48.1 -57.2 -57.7 18.6 89.5 30.9 76 77 A A H X S+ 0 0 2 -4,-2.1 4,-2.1 1,-0.3 6,-0.3 0.858 111.6 48.7 -50.8 -48.0 19.5 85.7 30.9 77 78 A L H X S+ 0 0 19 -4,-2.1 4,-2.8 2,-0.2 5,-0.4 0.891 112.2 48.9 -62.9 -42.6 23.1 86.4 30.1 78 79 A K H < S+ 0 0 78 -4,-2.2 -2,-0.2 -3,-0.3 -1,-0.2 0.959 112.9 48.8 -63.9 -50.8 23.3 89.0 32.9 79 80 A D H < S+ 0 0 98 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.826 123.6 29.0 -55.6 -39.9 21.7 86.5 35.3 80 81 A T H < S- 0 0 39 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.713 95.9-124.4 -99.9 -23.6 24.1 83.6 34.4 81 82 A G < + 0 0 63 -4,-2.8 -3,-0.1 1,-0.3 -4,-0.1 0.456 51.3 157.8 90.7 3.0 27.3 85.2 33.3 82 83 A L - 0 0 14 -5,-0.4 -1,-0.3 -6,-0.3 -34,-0.2 -0.452 31.9-142.3 -67.7 141.8 27.4 83.4 29.9 83 84 A K B -c 48 0A 54 -36,-1.4 -34,-2.2 -2,-0.1 45,-0.1 -0.470 5.9-138.1 -89.1 160.7 29.6 85.2 27.2 84 85 A V + 0 0 3 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.816 30.7 168.6-124.6 82.5 28.6 85.3 23.5 85 86 A P + 0 0 5 0, 0.0 46,-2.4 0, 0.0 45,-1.9 0.724 62.0 24.4 -74.3 -27.1 31.9 84.6 21.8 86 87 A M E - h 0 131C 2 -37,-0.4 -35,-0.7 43,-0.2 2,-0.3 -0.993 57.7-174.5-142.3 147.3 30.6 84.1 18.2 87 88 A V E -gh 51 132C 0 44,-1.8 46,-1.7 -2,-0.3 2,-0.3 -0.973 11.9-174.5-136.9 148.2 27.5 85.2 16.2 88 89 A T E -gh 52 133C 5 -37,-2.1 -35,-1.9 -2,-0.3 2,-0.4 -0.845 20.3-115.4-140.2 171.0 26.6 84.0 12.6 89 90 A T - 0 0 9 44,-0.7 2,-1.0 -2,-0.3 46,-0.3 -0.924 17.4-129.9-113.1 142.8 24.0 84.7 9.9 90 91 A N + 0 0 14 -2,-0.4 4,-0.2 1,-0.1 -36,-0.0 -0.815 39.7 155.8 -93.8 104.5 21.4 82.5 8.5 91 92 A L + 0 0 20 -2,-1.0 47,-0.3 44,-0.3 -1,-0.1 -0.172 65.7 55.7-112.5 32.2 21.8 82.7 4.7 92 93 A F S S+ 0 0 35 45,-0.1 8,-0.1 46,-0.0 -1,-0.1 0.660 86.0 61.3-140.8 -20.8 20.2 79.3 4.0 93 94 A S S S+ 0 0 76 3,-0.0 -2,-0.1 4,-0.0 5,-0.0 0.844 81.0 79.6 -85.7 -36.5 16.7 78.6 5.3 94 95 A H S > S- 0 0 76 -4,-0.2 3,-2.1 1,-0.1 4,-0.1 -0.509 85.8-120.8 -70.9 140.6 14.4 81.2 3.7 95 96 A P G > S+ 0 0 94 0, 0.0 3,-2.4 0, 0.0 4,-0.1 0.827 109.0 73.3 -53.6 -30.2 13.5 80.2 0.0 96 97 A V G 3 S+ 0 0 40 1,-0.3 3,-0.4 2,-0.1 13,-0.1 0.845 94.9 54.0 -49.5 -39.3 15.1 83.6 -1.1 97 98 A F G X + 0 0 1 -3,-2.1 3,-2.4 1,-0.2 -1,-0.3 0.246 69.7 118.4 -82.9 16.5 18.5 81.8 -0.5 98 99 A K T < S+ 0 0 161 -3,-2.4 -1,-0.2 1,-0.3 -2,-0.1 0.622 87.3 32.9 -59.3 -21.8 17.8 78.7 -2.6 99 100 A D T 3 S- 0 0 35 1,-0.6 41,-0.4 -3,-0.4 -1,-0.3 0.022 130.2 -82.1-117.3 18.3 20.8 79.6 -4.9 100 101 A G < - 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