==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 01-OCT-09 2WU8 . COMPND 2 MOLECULE: GLUCOSE-6-PHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR K.ANAND . 549 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23908.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 399 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 36 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 211 38.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 1 1 4 1 1 1 0 0 4 0 2 0 0 2 0 1 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 2 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 PARALLEL BRIDGES PER LADDER . 5 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 7 A P 0 0 165 0, 0.0 2,-0.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 163.7 9.2 -6.7 -40.2 2 8 A D > - 0 0 42 1,-0.2 3,-2.2 2,-0.1 4,-0.3 -0.581 360.0-158.6 -72.8 108.0 7.7 -10.2 -40.7 3 9 A I G > S+ 0 0 18 -2,-0.8 3,-1.1 1,-0.3 6,-0.4 0.761 88.9 66.6 -56.0 -26.1 10.4 -12.7 -39.6 4 10 A T G 3 S+ 0 0 44 1,-0.2 -1,-0.3 490,-0.1 -2,-0.1 0.610 97.8 52.8 -74.8 -11.5 8.6 -15.4 -41.6 5 11 A A G < S+ 0 0 81 -3,-2.2 -1,-0.2 4,-0.1 -2,-0.2 0.451 87.3 105.7-102.5 -2.5 9.5 -13.6 -44.9 6 12 A T S <> S- 0 0 30 -3,-1.1 4,-2.0 -4,-0.3 3,-0.2 -0.372 79.4-118.0 -79.4 156.6 13.3 -13.3 -44.2 7 13 A P H > S+ 0 0 107 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.895 114.7 59.5 -55.9 -43.8 16.0 -15.3 -45.9 8 14 A A H > S+ 0 0 13 1,-0.2 4,-1.8 2,-0.2 57,-0.2 0.902 106.4 47.8 -52.3 -43.2 17.0 -16.8 -42.5 9 15 A W H > S+ 0 0 26 -6,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.947 112.8 47.0 -65.3 -47.8 13.5 -18.2 -42.1 10 16 A D H X S+ 0 0 86 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.901 108.3 55.9 -60.4 -42.1 13.5 -19.7 -45.6 11 17 A A H X S+ 0 0 20 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.891 108.6 48.7 -56.7 -40.0 16.9 -21.2 -45.1 12 18 A L H X S+ 0 0 0 -4,-1.8 4,-2.6 -5,-0.2 -1,-0.2 0.883 108.6 52.8 -68.7 -38.5 15.6 -22.9 -42.0 13 19 A A H X S+ 0 0 31 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.948 111.8 45.8 -59.5 -47.9 12.5 -24.2 -43.9 14 20 A R H X S+ 0 0 133 -4,-2.7 4,-1.0 1,-0.2 -2,-0.2 0.908 111.5 52.4 -62.4 -41.4 14.8 -25.7 -46.6 15 21 A H H >X S+ 0 0 9 -4,-2.3 4,-2.2 -5,-0.2 3,-0.9 0.919 107.8 51.5 -59.2 -44.9 17.1 -27.2 -43.9 16 22 A H H 3X S+ 0 0 43 -4,-2.6 4,-2.1 1,-0.3 -1,-0.2 0.850 100.8 62.2 -61.4 -36.6 14.0 -28.8 -42.3 17 23 A D H 3< S+ 0 0 126 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.825 111.8 39.8 -56.5 -30.5 13.1 -30.3 -45.6 18 24 A Q H << S+ 0 0 150 -4,-1.0 3,-0.2 -3,-0.9 -2,-0.2 0.906 130.2 20.3 -85.2 -47.2 16.4 -32.2 -45.4 19 25 A I H >< S+ 0 0 21 -4,-2.2 3,-1.5 1,-0.2 -3,-0.2 0.426 88.8 104.6-109.4 1.4 16.8 -33.3 -41.8 20 26 A G T 3< S+ 0 0 5 -4,-2.1 -1,-0.2 -5,-0.3 -3,-0.1 0.716 91.5 36.6 -56.6 -25.3 13.2 -33.1 -40.5 21 27 A N T 3 S+ 0 0 161 -3,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.391 87.7 122.3-109.5 2.2 12.9 -36.9 -40.6 22 28 A T < - 0 0 27 -3,-1.5 2,-0.2 1,-0.1 -3,-0.1 -0.403 59.8-126.6 -66.2 140.2 16.4 -37.8 -39.5 23 29 A H >> - 0 0 52 1,-0.1 4,-2.2 -2,-0.1 3,-1.0 -0.584 12.9-121.3 -91.6 150.0 16.6 -39.9 -36.4 24 30 A L H 3> S+ 0 0 0 410,-0.4 4,-2.4 1,-0.3 5,-0.2 0.824 112.3 64.2 -60.4 -31.8 18.7 -39.1 -33.3 25 31 A R H 3> S+ 0 0 87 409,-0.3 4,-1.7 1,-0.2 -1,-0.3 0.890 108.3 41.0 -54.8 -40.0 20.6 -42.4 -33.7 26 32 A Q H <> S+ 0 0 106 -3,-1.0 4,-2.6 2,-0.2 5,-0.2 0.882 109.2 58.0 -78.7 -39.9 21.9 -41.0 -37.0 27 33 A F H X S+ 0 0 8 -4,-2.2 4,-0.8 1,-0.2 -2,-0.2 0.919 112.9 41.6 -51.5 -44.9 22.5 -37.5 -35.6 28 34 A F H < S+ 0 0 47 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.862 110.9 54.8 -75.3 -35.8 24.8 -39.1 -33.0 29 35 A A H < S+ 0 0 73 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.892 114.0 42.3 -62.6 -38.9 26.5 -41.5 -35.4 30 36 A D H < S+ 0 0 118 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.677 121.8 41.3 -79.0 -19.3 27.4 -38.6 -37.7 31 37 A D >< + 0 0 27 -4,-0.8 3,-1.9 -5,-0.2 4,-0.3 -0.552 62.1 168.6-135.9 69.4 28.4 -36.3 -34.8 32 38 A P T > S+ 0 0 114 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.764 77.8 51.5 -54.9 -35.3 30.4 -38.3 -32.1 33 39 A G T >> S+ 0 0 25 1,-0.2 4,-2.6 2,-0.1 3,-1.6 0.441 78.5 97.9 -84.9 -0.3 31.6 -35.2 -30.2 34 40 A R H <> S+ 0 0 1 -3,-1.9 4,-2.9 1,-0.3 -1,-0.2 0.855 73.2 65.5 -59.7 -35.0 28.2 -33.6 -29.8 35 41 A G H <4 S+ 0 0 30 -3,-0.5 -1,-0.3 -4,-0.3 15,-0.1 0.768 115.6 28.6 -58.0 -27.8 27.8 -35.0 -26.3 36 42 A R H <4 S+ 0 0 211 -3,-1.6 3,-0.3 -4,-0.1 -1,-0.2 0.803 125.9 44.1 -99.2 -36.0 30.6 -32.9 -25.1 37 43 A E H < S+ 0 0 115 -4,-2.6 2,-1.0 1,-0.2 -3,-0.2 0.770 100.2 63.6 -89.4 -30.0 30.4 -29.9 -27.5 38 44 A L S < S+ 0 0 4 -4,-2.9 11,-2.0 -5,-0.3 2,-0.3 -0.369 90.4 96.2 -90.0 54.7 26.7 -29.2 -27.6 39 45 A T E -A 48 0A 27 -2,-1.0 2,-0.4 -3,-0.3 9,-0.2 -0.949 57.7-153.4-135.8 157.2 26.7 -28.3 -23.9 40 46 A V E -A 47 0A 15 7,-2.6 7,-2.7 -2,-0.3 2,-0.6 -0.990 3.3-158.5-132.9 127.1 27.0 -25.1 -21.9 41 47 A S E +A 46 0A 91 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.926 27.1 159.0-100.1 119.4 28.4 -24.9 -18.3 42 48 A V E > -A 45 0A 12 3,-2.4 3,-2.5 -2,-0.6 2,-0.1 -0.978 57.5 -34.9-147.1 131.6 27.2 -21.8 -16.6 43 49 A G T 3 S- 0 0 48 -2,-0.3 432,-0.1 1,-0.3 249,-0.0 -0.443 125.5 -27.9 57.4-128.0 26.9 -20.9 -12.9 44 50 A D T 3 S+ 0 0 68 -2,-0.1 425,-2.0 430,-0.1 2,-0.4 0.146 118.8 105.2 -99.8 17.8 26.1 -24.2 -11.2 45 51 A L E < -AB 42 468A 5 -3,-2.5 -3,-2.4 423,-0.2 2,-0.6 -0.839 50.7-165.6-106.9 131.7 24.3 -25.5 -14.3 46 52 A Y E -AB 41 467A 87 421,-1.7 421,-3.2 -2,-0.4 2,-0.6 -0.978 17.6-167.1-108.9 117.3 25.5 -28.1 -16.7 47 53 A I E -AB 40 466A 0 -7,-2.7 -7,-2.6 -2,-0.6 2,-0.7 -0.923 8.0-172.7-115.3 110.8 23.3 -27.8 -19.8 48 54 A D E +AB 39 465A 25 417,-2.9 417,-2.4 -2,-0.6 3,-0.2 -0.901 14.3 165.1-106.5 107.2 23.4 -30.7 -22.3 49 55 A Y + 0 0 12 -11,-2.0 3,-0.3 -2,-0.7 -10,-0.1 0.051 45.0 107.1-107.9 25.3 21.4 -29.9 -25.4 50 56 A S + 0 0 2 -12,-0.2 2,-1.8 1,-0.2 4,-0.3 0.791 59.5 74.7 -78.9 -30.3 22.9 -32.6 -27.6 51 57 A K S S+ 0 0 31 412,-0.4 412,-2.3 -3,-0.2 2,-0.3 -0.219 78.9 109.6 -75.8 48.4 19.9 -34.9 -27.6 52 58 A H S S- 0 0 5 -2,-1.8 2,-2.5 -3,-0.3 409,-0.1 -0.903 83.8-107.6-124.2 155.6 18.1 -32.6 -30.0 53 59 A R S S+ 0 0 32 -2,-0.3 2,-0.3 407,-0.1 -2,-0.1 -0.425 81.7 110.1 -80.3 68.3 17.2 -33.0 -33.7 54 60 A V - 0 0 0 -2,-2.5 2,-0.2 -4,-0.3 -2,-0.2 -0.985 52.2-153.1-140.4 148.3 19.9 -30.5 -34.8 55 61 A T > - 0 0 37 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.578 44.8 -98.9-102.1 178.4 23.2 -30.5 -36.6 56 62 A R H > S+ 0 0 95 1,-0.2 4,-1.7 -2,-0.2 5,-0.1 0.863 129.3 55.9 -63.9 -33.8 25.9 -27.9 -36.1 57 63 A E H > S+ 0 0 119 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.891 101.8 54.8 -63.9 -40.9 24.5 -26.3 -39.3 58 64 A T H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.939 107.4 51.0 -55.9 -46.2 21.0 -26.2 -37.7 59 65 A L H X S+ 0 0 17 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.890 110.4 47.9 -61.9 -40.4 22.4 -24.2 -34.8 60 66 A A H X S+ 0 0 50 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.907 112.7 48.6 -67.2 -42.7 24.1 -21.7 -37.1 61 67 A L H X S+ 0 0 27 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.903 111.9 49.4 -64.0 -40.4 21.0 -21.2 -39.1 62 68 A L H X S+ 0 0 1 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.903 111.0 49.9 -63.5 -41.0 18.9 -20.7 -36.0 63 69 A I H X S+ 0 0 5 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.874 106.5 56.1 -66.9 -37.2 21.5 -18.2 -34.7 64 70 A D H X S+ 0 0 77 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.916 106.1 50.8 -56.0 -46.1 21.2 -16.4 -38.1 65 71 A L H X S+ 0 0 0 -4,-2.0 4,-1.1 1,-0.2 -2,-0.2 0.930 109.0 52.1 -57.4 -46.3 17.5 -16.1 -37.5 66 72 A A H <>S+ 0 0 0 -4,-2.0 5,-2.0 1,-0.2 3,-0.5 0.916 109.9 47.8 -56.1 -48.1 18.2 -14.6 -34.1 67 73 A R H ><5S+ 0 0 95 -4,-2.4 3,-1.7 1,-0.2 -1,-0.2 0.901 108.2 53.3 -63.7 -41.9 20.6 -12.0 -35.5 68 74 A T H 3<5S+ 0 0 65 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.727 107.8 53.4 -66.8 -18.2 18.2 -11.0 -38.3 69 75 A A T 3<5S- 0 0 12 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.463 113.8-123.9 -90.3 -3.8 15.6 -10.5 -35.5 70 76 A H T <>5 + 0 0 101 -3,-1.7 4,-2.5 -4,-0.2 5,-0.3 0.847 48.1 165.8 66.2 37.5 18.2 -8.2 -33.7 71 77 A L H > S+ 0 0 67 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.865 110.3 49.3 -66.5 -37.2 21.2 -8.7 -29.1 73 79 A E H > S+ 0 0 105 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.968 113.9 45.8 -63.5 -52.0 20.0 -5.2 -29.7 74 80 A R H X S+ 0 0 93 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.885 111.2 54.1 -57.9 -40.5 16.6 -5.9 -28.1 75 81 A R H X S+ 0 0 18 -4,-2.8 4,-2.1 -5,-0.3 3,-0.3 0.946 110.4 45.0 -59.2 -50.1 18.4 -7.6 -25.2 76 82 A D H X S+ 0 0 80 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.905 110.3 56.4 -59.8 -41.8 20.6 -4.6 -24.5 77 83 A Q H X>S+ 0 0 54 -4,-2.7 5,-2.4 2,-0.2 4,-1.1 0.810 106.5 50.2 -59.8 -33.1 17.5 -2.4 -24.8 78 84 A M H ><5S+ 0 0 0 -4,-1.8 3,-0.7 -3,-0.3 14,-0.3 0.967 111.3 46.2 -69.3 -54.1 15.7 -4.4 -22.1 79 85 A F H 3<5S+ 0 0 44 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.866 112.3 53.1 -53.8 -39.2 18.6 -4.1 -19.6 80 86 A A H 3<5S- 0 0 59 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.755 116.0-114.2 -73.8 -26.3 19.0 -0.4 -20.4 81 87 A G T <<5 + 0 0 4 -4,-1.1 -3,-0.2 -3,-0.7 2,-0.1 0.747 56.4 156.1 99.6 26.7 15.3 0.3 -19.7 82 88 A V < - 0 0 54 -5,-2.4 2,-2.0 10,-0.1 10,-0.5 -0.487 58.2 -97.8 -76.0 158.1 13.9 1.3 -23.0 83 89 A H + 0 0 62 1,-0.2 8,-0.2 8,-0.2 6,-0.1 -0.450 59.3 154.0 -83.4 72.1 10.1 0.7 -23.4 84 90 A I + 0 0 35 -2,-2.0 2,-1.8 1,-0.2 -1,-0.2 0.598 56.1 86.5 -76.1 -12.0 10.1 -2.6 -25.2 85 91 A N B >>> +F 90 0B 5 5,-1.7 5,-1.7 -3,-0.2 4,-0.9 -0.658 64.7 174.4 -81.7 80.4 6.7 -3.3 -23.8 86 92 A T T 345 + 0 0 62 -2,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.844 64.2 57.0 -63.7 -42.4 5.2 -1.4 -26.7 87 93 A S T 345S+ 0 0 52 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.773 122.6 28.4 -65.7 -23.9 1.5 -1.9 -26.2 88 94 A E T <45S- 0 0 44 -3,-0.7 -1,-0.2 2,-0.1 -2,-0.2 0.427 103.9-128.8-113.2 -1.5 1.7 -0.4 -22.8 89 95 A D T <5 + 0 0 111 -4,-0.9 2,-0.3 -3,-0.4 -3,-0.2 0.894 62.0 124.5 48.5 53.6 4.7 1.9 -23.4 90 96 A R B < -F 85 0B 91 -5,-1.7 -5,-1.7 -7,-0.1 -1,-0.2 -0.915 61.3 -98.6-139.4 166.7 6.8 0.8 -20.5 91 97 A A - 0 0 7 -2,-0.3 2,-0.4 -8,-0.2 -8,-0.2 -0.225 21.7-142.3 -70.4 165.5 10.1 -0.6 -19.4 92 98 A V + 0 0 6 -10,-0.5 3,-0.2 -14,-0.3 -11,-0.2 -0.882 37.8 151.3-131.6 96.6 10.8 -4.2 -18.7 93 99 A L >> + 0 0 0 169,-2.3 3,-1.4 -2,-0.4 4,-0.5 -0.018 21.8 124.0-129.4 32.5 13.1 -4.3 -15.7 94 100 A H G >4 S+ 0 0 3 168,-0.4 3,-1.5 1,-0.3 4,-0.4 0.855 78.3 66.5 -56.2 -31.6 12.7 -7.4 -13.7 95 101 A T G >4 S+ 0 0 4 1,-0.3 3,-1.0 -3,-0.2 -1,-0.3 0.820 91.7 60.9 -59.4 -30.2 16.4 -7.9 -14.4 96 102 A A G X4 S+ 0 0 1 -3,-1.4 3,-1.3 1,-0.2 -1,-0.3 0.726 87.9 74.6 -67.1 -23.0 17.0 -4.7 -12.3 97 103 A L G << S+ 0 0 3 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.709 100.6 40.7 -64.7 -23.4 15.5 -6.5 -9.2 98 104 A R G < S+ 0 0 8 -3,-1.0 -1,-0.3 -4,-0.4 196,-0.2 0.147 84.0 127.0-115.4 18.8 18.6 -8.7 -8.8 99 105 A L < - 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