==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-JUL-06 2IXC . COMPND 2 MOLECULE: DTDP-4-DEHYDRORHAMNOSE 3,5-EPIMERASE RMLC; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.DONG,J.H.NAISMITH . 792 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32353.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 557 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 273 34.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 4 0.5 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 . 94 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 4 0 0 4 4 4 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 . 8 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 PARALLEL BRIDGES PER LADDER . 0 0 11 13 0 8 12 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 4 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 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 M 0 0 89 0, 0.0 2,-0.3 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0 139.7 1.8 -15.7 5.7 2 2 A K E -A 15 0A 149 13,-1.9 13,-2.6 2,-0.0 2,-0.4 -0.861 360.0-160.6-107.4 144.7 1.0 -18.7 3.4 3 3 A A E -A 14 0A 43 -2,-0.3 2,-0.5 11,-0.2 11,-0.2 -0.985 5.8-173.0-133.1 125.1 1.9 -18.7 -0.3 4 4 A R E -A 13 0A 117 9,-2.5 9,-2.9 -2,-0.4 2,-0.3 -0.959 23.4-129.7-119.8 119.2 0.2 -21.0 -2.8 5 5 A E E -A 12 0A 97 -2,-0.5 7,-0.3 7,-0.2 -2,-0.0 -0.513 27.4-130.2 -70.8 132.7 1.5 -21.2 -6.4 6 6 A L - 0 0 8 5,-3.5 5,-0.2 2,-0.4 4,-0.1 -0.136 28.3 -97.2 -73.8 175.9 -1.3 -20.8 -9.0 7 7 A D S S+ 0 0 129 1,-0.1 -1,-0.1 2,-0.1 90,-0.1 0.690 117.9 71.2 -70.3 -17.8 -2.0 -23.1 -12.0 8 8 A V S > S- 0 0 1 3,-0.1 3,-1.2 77,-0.0 -2,-0.4 -0.905 98.9-126.7 -93.7 106.3 -0.0 -20.5 -13.9 9 9 A P T 3 S+ 0 0 41 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.260 92.0 36.8 -55.1 138.3 3.5 -21.0 -12.7 10 10 A G T 3 S+ 0 0 9 1,-0.3 104,-2.0 -4,-0.1 2,-0.4 0.515 98.1 94.5 94.8 5.5 5.2 -17.9 -11.4 11 11 A A E < - B 0 113A 0 -3,-1.2 -5,-3.5 102,-0.2 2,-0.4 -0.995 53.9-172.8-127.4 140.2 2.0 -16.5 -9.9 12 12 A W E -AB 5 112A 39 100,-2.0 100,-2.4 -2,-0.4 2,-0.6 -0.970 23.4-137.3-133.7 145.2 1.1 -17.0 -6.2 13 13 A E E -AB 4 111A 21 -9,-2.9 -9,-2.5 -2,-0.4 2,-0.4 -0.904 25.8-157.8-100.0 123.8 -1.8 -16.4 -3.9 14 14 A I E -AB 3 110A 4 96,-2.8 96,-2.1 -2,-0.6 -11,-0.2 -0.862 4.2-158.1-104.0 136.4 -0.6 -15.0 -0.5 15 15 A T E -A 2 0A 57 -13,-2.6 -13,-1.9 -2,-0.4 94,-0.1 -0.964 15.4-142.4-115.0 123.4 -2.7 -15.3 2.7 16 16 A P - 0 0 16 0, 0.0 2,-0.7 0, 0.0 13,-0.1 -0.351 15.0-120.6 -81.2 161.5 -1.9 -12.8 5.5 17 17 A T - 0 0 77 11,-0.3 2,-0.6 -2,-0.1 11,-0.5 -0.930 34.9-157.2 -94.4 108.5 -2.0 -13.4 9.3 18 18 A I - 0 0 53 -2,-0.7 2,-0.7 9,-0.1 9,-0.2 -0.798 5.1-154.8 -95.2 122.4 -4.6 -10.9 10.4 19 19 A H E -H 26 0B 109 7,-3.2 7,-1.5 -2,-0.6 2,-0.4 -0.865 16.3-166.1 -98.8 111.7 -4.4 -9.8 14.1 20 20 A V E +H 25 0B 112 -2,-0.7 2,-0.2 5,-0.2 5,-0.2 -0.780 16.6 154.2-103.5 136.9 -7.8 -8.7 15.2 21 21 A D E > -H 24 0B 63 3,-2.3 3,-1.0 -2,-0.4 346,-0.0 -0.823 60.7 -79.6-142.5-171.7 -8.5 -6.7 18.4 22 22 A S T 3 S+ 0 0 99 -2,-0.2 3,-0.1 1,-0.2 231,-0.1 0.718 125.5 56.0 -66.3 -19.7 -11.2 -4.3 19.8 23 23 A R T 3 S- 0 0 39 1,-0.2 230,-1.9 229,-0.1 2,-0.3 0.658 121.6 -92.8 -81.0 -25.4 -9.5 -1.4 17.9 24 24 A G E < -HI 21 252B 23 -3,-1.0 -3,-2.3 228,-0.2 2,-0.3 -0.968 60.7 -54.0 142.4-129.2 -9.7 -3.0 14.4 25 25 A L E -HI 20 251B 26 226,-2.3 226,-2.2 -2,-0.3 2,-0.3 -0.945 31.7-157.8-150.0 168.1 -7.0 -5.1 12.8 26 26 A F E +HI 19 250B 51 -7,-1.5 -7,-3.2 -2,-0.3 2,-0.3 -0.988 13.9 168.2-147.7 136.9 -3.3 -5.3 11.8 27 27 A F E - I 0 249B 1 222,-2.5 222,-2.6 -2,-0.3 2,-0.8 -0.992 37.6-121.4-147.3 153.9 -1.3 -7.3 9.3 28 28 A E E - I 0 248B 49 -11,-0.5 -11,-0.3 -2,-0.3 220,-0.2 -0.840 26.5-169.6 -85.8 108.7 2.1 -7.4 7.7 29 29 A W E S+ 0 0 3 218,-1.9 2,-0.3 -2,-0.8 219,-0.2 0.943 70.9 1.7 -70.5 -44.8 1.2 -7.1 4.0 30 30 A L E - I 0 247B 4 217,-1.7 217,-2.5 -3,-0.1 2,-0.4 -0.999 61.9-174.7-139.5 139.6 4.8 -7.9 2.8 31 31 A T E > - I 0 246B 1 -2,-0.3 4,-2.8 215,-0.2 5,-0.2 -0.980 31.2-129.7-123.7 147.9 8.0 -8.8 4.7 32 32 A D H > S+ 0 0 18 213,-2.2 4,-2.7 -2,-0.4 5,-0.2 0.938 112.2 47.8 -57.5 -44.0 11.3 -9.3 3.0 33 33 A H H > S+ 0 0 114 212,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.909 113.7 47.6 -63.7 -40.5 11.8 -12.7 4.7 34 34 A G H > S+ 0 0 21 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.882 113.7 46.8 -68.1 -40.4 8.3 -13.8 3.8 35 35 A F H >X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.2 3,-1.0 0.937 111.7 49.6 -67.8 -49.0 8.7 -12.7 0.1 36 36 A R H 3X S+ 0 0 118 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.870 101.0 67.2 -54.9 -40.4 12.1 -14.4 -0.3 37 37 A A H 3< S+ 0 0 89 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.779 117.3 21.2 -54.1 -34.4 10.7 -17.6 1.2 38 38 A F H << S+ 0 0 39 -3,-1.0 -2,-0.2 -4,-0.7 -1,-0.2 0.765 130.2 42.2-104.3 -32.7 8.4 -18.1 -1.8 39 39 A A H < S- 0 0 17 -4,-2.8 -3,-0.2 2,-0.2 -2,-0.2 0.712 93.2-131.2 -91.0 -24.7 10.0 -16.1 -4.6 40 40 A G S < S+ 0 0 63 -4,-2.5 2,-0.3 -5,-0.3 -4,-0.2 0.440 81.2 49.7 88.2 -0.5 13.7 -17.0 -4.0 41 41 A H S S- 0 0 53 -6,-0.3 -2,-0.2 -9,-0.1 2,-0.2 -0.960 92.8 -86.4-155.8 167.9 14.9 -13.3 -4.1 42 42 A S - 0 0 41 -2,-0.3 2,-0.6 -3,-0.1 -10,-0.1 -0.520 40.7-115.1 -79.2 149.5 14.0 -10.0 -2.6 43 43 A L - 0 0 15 -2,-0.2 2,-1.3 201,-0.1 -1,-0.1 -0.769 21.1-147.2 -85.7 118.5 11.3 -7.7 -4.2 44 44 A D - 0 0 99 -2,-0.6 2,-0.8 91,-0.1 199,-0.1 -0.720 14.6-154.2 -87.4 91.8 13.0 -4.6 -5.4 45 45 A V + 0 0 11 -2,-1.3 199,-0.3 199,-0.3 90,-0.2 -0.565 30.7 158.3 -74.4 104.8 10.1 -2.1 -4.9 46 46 A R + 0 0 82 88,-2.7 185,-1.8 -2,-0.8 2,-0.3 0.569 66.6 8.9-103.4 -13.6 10.7 0.7 -7.4 47 47 A Q E -CD 134 230A 0 87,-1.3 87,-2.8 183,-0.2 2,-0.4 -0.970 56.4-155.1-161.3 150.0 7.1 2.0 -7.5 48 48 A V E -CD 133 229A 0 181,-2.5 180,-1.8 -2,-0.3 181,-1.7 -0.988 18.2-167.8-134.0 126.9 3.8 1.5 -5.7 49 49 A N E -CD 132 227A 7 83,-2.2 83,-2.3 -2,-0.4 2,-0.4 -0.733 6.7-163.9-114.1 158.1 0.5 2.3 -7.5 50 50 A C E +CD 131 226A 0 176,-2.4 176,-2.5 -2,-0.3 2,-0.3 -0.998 7.2 180.0-141.0 137.1 -3.1 2.7 -6.3 51 51 A S E -CD 130 225A 2 79,-2.3 79,-2.6 -2,-0.4 2,-0.4 -0.974 13.9-155.5-134.6 151.8 -6.4 2.6 -8.2 52 52 A V E -CD 129 224A 8 172,-2.7 172,-2.1 -2,-0.3 2,-0.3 -0.995 20.2-176.1-125.8 134.8 -10.0 3.0 -7.2 53 53 A S E -CD 128 223A 2 75,-1.9 75,-2.7 -2,-0.4 170,-0.2 -0.965 21.3-128.7-137.5 144.2 -12.7 1.5 -9.5 54 54 A S > - 0 0 43 168,-1.7 3,-1.8 -2,-0.3 69,-0.3 -0.403 54.3 -68.1 -83.8 166.6 -16.5 1.4 -9.6 55 55 A A T 3 S+ 0 0 37 1,-0.2 69,-0.2 69,-0.1 -1,-0.2 -0.303 121.4 20.0 -56.8 133.8 -18.5 -1.9 -10.0 56 56 A G T 3 S+ 0 0 8 67,-2.8 110,-2.2 1,-0.3 2,-0.4 0.358 84.4 139.0 88.9 -7.4 -18.0 -3.6 -13.3 57 57 A V B < -o 166 0C 0 -3,-1.8 66,-2.8 108,-0.2 2,-0.5 -0.591 35.7-161.7 -68.0 128.0 -14.8 -1.8 -14.2 58 58 A L E -P 122 0D 0 108,-2.1 2,-0.5 -2,-0.4 110,-0.4 -0.968 5.8-170.0-114.7 120.2 -12.3 -4.1 -15.9 59 59 A R E -P 121 0D 16 62,-2.4 62,-2.4 -2,-0.5 2,-0.2 -0.949 37.9 -45.8-107.5 121.6 -8.6 -3.1 -16.0 60 60 A G E - 0 0 0 -2,-0.5 88,-0.5 60,-0.2 60,-0.2 -0.852 13.2-132.0 141.2-176.0 -6.4 -5.2 -18.2 61 61 A L E + 0 0 0 58,-0.4 85,-2.1 86,-0.3 2,-0.4 0.468 63.1 166.4 -88.1 131.0 -4.9 -7.4 -19.6 62 62 A H E +PQ 119 145D 42 57,-3.1 57,-1.9 83,-0.2 2,-0.3 -0.846 10.3 160.3-118.3 142.7 -1.6 -5.7 -19.0 63 63 A F E - Q 0 144D 2 81,-2.0 81,-2.8 -2,-0.4 2,-0.4 -0.953 28.0-132.0-147.5 170.0 2.1 -6.7 -19.2 64 64 A A E - 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0 0 3 0, 0.0 -97,-2.3 0, 0.0 2,-0.3 -0.382 24.0-117.3 -76.8 164.1 6.0 39.2 24.6 785 188 D R B > -z 687 0P 165 -99,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.779 14.2-126.7 -99.8 145.9 4.5 42.8 24.8 786 189 D W H > S+ 0 0 57 -99,-3.1 4,-2.4 -2,-0.3 5,-0.2 0.912 112.8 47.0 -54.8 -46.6 5.8 45.4 27.3 787 190 D E H > S+ 0 0 160 -100,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.901 112.3 50.9 -61.9 -44.2 2.3 46.0 28.7 788 191 D Q H > S+ 0 0 79 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.927 111.9 46.6 -57.1 -50.0 1.7 42.2 29.0 789 192 D T H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.906 111.3 49.6 -66.0 -46.1 5.0 41.6 30.8 790 193 D Q H X S+ 0 0 94 -4,-2.4 4,-3.0 -5,-0.2 -1,-0.2 0.926 113.1 48.2 -57.7 -47.4 4.6 44.5 33.3 791 194 D R H X S+ 0 0 188 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.927 110.5 51.2 -58.5 -47.4 1.0 43.3 34.1 792 195 D F H < S+ 0 0 68 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.922 116.5 39.5 -58.6 -47.2 2.2 39.7 34.6 793 196 D I H < S+ 0 0 47 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.895 113.1 55.8 -70.5 -40.4 4.9 40.7 37.0 794 197 D G H < 0 0 69 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.901 360.0 360.0 -55.9 -44.8 2.8 43.3 38.7 795 198 D E < 0 0 201 -4,-2.7 -3,-0.0 -5,-0.2 0, 0.0 -0.165 360.0 360.0 -58.9 360.0 0.2 40.6 39.4