==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 09-APR-11 3RGT . COMPND 2 MOLECULE: D-MANNONATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHROMOHALOBACTER SALEXIGENS; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,D.WICHELECKI,J.A.GERLT,S.C.ALMO . 1546 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1057 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 149 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 7.9 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 . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.3 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 . 72 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 148 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 459 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 40 2.6 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 11 5 8 0 0 0 3 9 0 9 3 0 0 0 0 4 0 2 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 16 11 4 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 . 9 8 4 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 ANTIPARALLEL BRIDGES PER LADDER . 1 12 0 0 0 0 1 3 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 3 A L 0 0 89 0, 0.0 59,-2.2 0, 0.0 60,-0.1 0.000 360.0 360.0 360.0 51.1 50.6 -1.5 -33.9 2 4 A K B -A 59 0A 110 57,-0.2 23,-2.3 58,-0.1 2,-0.4 -0.232 360.0-114.4 -58.4 138.2 50.3 -5.0 -35.4 3 5 A I E +B 24 0B 2 55,-2.9 54,-2.7 52,-0.3 21,-0.3 -0.624 32.1 179.9 -73.3 122.5 49.7 -7.9 -33.1 4 6 A R E + 0 0 117 19,-2.9 2,-0.3 -2,-0.4 20,-0.2 0.856 65.6 3.0 -88.2 -46.3 52.7 -10.3 -33.1 5 7 A D E -B 23 0B 74 18,-2.1 18,-3.1 51,-0.1 -1,-0.3 -0.966 55.6-178.6-142.4 154.8 51.5 -12.9 -30.6 6 8 A A E +B 22 0B 3 -2,-0.3 2,-0.3 16,-0.2 16,-0.2 -0.955 17.1 150.7-152.9 137.3 48.4 -13.7 -28.6 7 9 A Y E -B 21 0B 62 14,-2.2 14,-3.2 -2,-0.3 2,-0.3 -0.984 35.2-113.0-161.6 165.8 47.8 -16.6 -26.1 8 10 A T E -B 20 0B 22 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.775 16.2-153.8-107.5 152.6 45.9 -17.6 -23.0 9 11 A I E -B 19 0B 21 10,-2.3 10,-2.3 -2,-0.3 2,-0.4 -0.997 6.9-163.1-125.8 126.4 47.2 -18.4 -19.6 10 12 A V E +B 18 0B 43 -2,-0.4 2,-0.3 8,-0.2 8,-0.2 -0.933 21.3 158.2-110.3 132.6 45.3 -20.8 -17.3 11 13 A T E -B 17 0B 0 6,-2.0 6,-2.2 -2,-0.4 351,-0.1 -0.997 33.4-151.9-155.9 151.7 46.2 -20.8 -13.6 12 14 A C + 0 0 16 352,-2.7 2,-2.2 349,-0.4 4,-0.2 -0.454 22.5 163.2-130.2 63.8 44.6 -21.7 -10.3 13 15 A P S S- 0 0 0 0, 0.0 316,-0.5 0, 0.0 313,-0.2 -0.373 96.4 -32.4 -76.9 62.7 46.1 -19.6 -7.4 14 16 A G S S+ 0 0 60 -2,-2.2 2,-0.3 314,-0.1 -2,-0.1 -0.003 143.6 13.0 106.2 -27.3 43.3 -20.5 -5.0 15 17 A R S S- 0 0 43 282,-0.0 2,-0.2 -4,-0.0 -4,-0.0 -0.952 96.2 -73.7-167.7 168.2 40.8 -20.7 -7.9 16 18 A N + 0 0 3 -2,-0.3 2,-0.3 -4,-0.2 -4,-0.2 -0.498 43.9 172.9 -76.9 136.7 40.7 -20.9 -11.7 17 19 A F E -B 11 0B 0 -6,-2.2 -6,-2.0 -2,-0.2 2,-0.4 -0.995 17.0-158.1-136.3 140.6 41.4 -17.9 -13.9 18 20 A V E -B 10 0B 0 -2,-0.3 16,-3.0 -8,-0.2 2,-0.4 -0.987 16.8-174.2-115.6 131.7 41.8 -17.7 -17.7 19 21 A T E -BC 9 33B 0 -10,-2.3 -10,-2.3 -2,-0.4 2,-0.5 -0.946 15.8-145.6-125.5 140.4 43.8 -14.6 -19.0 20 22 A L E -BC 8 32B 0 12,-2.8 12,-2.0 -2,-0.4 2,-0.4 -0.921 13.8-165.5-105.4 131.3 44.4 -13.4 -22.6 21 23 A K E -BC 7 31B 23 -14,-3.2 -14,-2.2 -2,-0.5 2,-0.4 -0.968 2.4-169.5-114.3 134.7 47.7 -11.8 -23.4 22 24 A I E -BC 6 30B 0 8,-2.9 8,-2.5 -2,-0.4 2,-0.4 -0.981 2.9-167.7-121.1 135.2 48.2 -9.8 -26.6 23 25 A V E -BC 5 29B 18 -18,-3.1 -19,-2.9 -2,-0.4 -18,-2.1 -0.984 7.6-149.9-128.8 125.3 51.7 -8.6 -27.7 24 26 A T E > -B 3 0B 0 4,-2.9 3,-2.0 -2,-0.4 -21,-0.2 -0.385 33.0-100.6 -89.2 169.5 52.4 -6.1 -30.5 25 27 A E T 3 S+ 0 0 100 -23,-2.3 -22,-0.1 1,-0.3 -1,-0.1 0.858 121.9 56.2 -55.1 -39.7 55.4 -5.9 -32.8 26 28 A S T 3 S- 0 0 83 -24,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.280 120.8-107.9 -80.5 10.9 56.9 -3.1 -30.8 27 29 A G S < S+ 0 0 37 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.251 74.0 137.6 84.6 -14.5 56.8 -5.3 -27.7 28 30 A T - 0 0 49 -5,-0.1 -4,-2.9 1,-0.0 2,-0.3 -0.391 35.2-165.0 -63.2 142.8 53.9 -3.5 -25.9 29 31 A H E -C 23 0B 43 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.927 16.4-168.0-134.7 158.4 51.5 -5.9 -24.4 30 32 A G E -C 22 0B 0 -8,-2.5 -8,-2.9 -2,-0.3 2,-0.3 -0.988 6.3-155.4-142.2 151.1 47.9 -6.1 -22.9 31 33 A I E -C 21 0B 0 -2,-0.3 2,-0.3 323,-0.2 -10,-0.2 -0.956 5.5-171.2-128.3 149.1 45.9 -8.6 -20.9 32 34 A G E -C 20 0B 0 -12,-2.0 -12,-2.8 -2,-0.3 2,-0.3 -0.971 29.3-110.8-133.6 151.1 42.2 -9.2 -20.5 33 35 A D E +C 19 0B 0 -2,-0.3 -14,-0.2 -14,-0.2 58,-0.2 -0.622 31.4 171.9 -81.2 138.2 40.2 -11.4 -18.1 34 36 A A + 0 0 0 -16,-3.0 2,-0.5 -2,-0.3 -15,-0.2 -0.027 26.7 141.7-132.3 25.5 38.5 -14.4 -19.8 35 37 A T + 0 0 0 -17,-0.3 2,-0.5 49,-0.1 -18,-0.1 -0.633 23.2 177.6 -81.5 124.3 37.4 -16.3 -16.6 36 38 A L > - 0 0 1 -2,-0.5 3,-2.5 263,-0.0 6,-0.2 -0.882 35.1-122.7-125.0 96.0 33.9 -17.9 -16.8 37 39 A N T 3 S+ 0 0 16 -2,-0.5 822,-0.2 1,-0.3 334,-0.2 -0.042 88.7 0.9 -47.9 123.1 33.4 -19.7 -13.4 38 40 A G T 3 S+ 0 0 1 331,-0.2 -1,-0.3 332,-0.1 3,-0.0 0.390 132.1 59.1 81.5 -6.1 32.7 -23.5 -13.8 39 41 A R X> + 0 0 18 -3,-2.5 3,-1.6 331,-0.0 4,-1.0 0.019 63.6 135.5-135.6 28.1 33.0 -23.3 -17.6 40 42 A E H 3> + 0 0 0 1,-0.3 4,-2.0 2,-0.2 3,-0.4 0.806 65.9 53.5 -54.6 -42.0 36.6 -22.0 -17.8 41 43 A M H 3> S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.666 98.3 64.2 -74.7 -17.2 37.9 -24.4 -20.6 42 44 A A H <> S+ 0 0 0 -3,-1.6 4,-2.0 786,-0.2 -1,-0.2 0.899 108.5 41.7 -68.1 -42.3 35.1 -23.6 -23.0 43 45 A V H X S+ 0 0 0 -4,-1.0 4,-3.0 -3,-0.4 5,-0.3 0.918 111.5 55.7 -68.0 -45.1 36.3 -20.0 -23.1 44 46 A A H X S+ 0 0 1 -4,-2.0 4,-3.4 1,-0.2 5,-0.2 0.931 113.2 41.7 -52.2 -46.2 40.0 -21.1 -23.2 45 47 A A H X>S+ 0 0 18 -4,-2.1 4,-2.5 2,-0.2 5,-0.5 0.870 110.5 55.9 -71.8 -39.0 39.2 -23.2 -26.3 46 48 A Y H X>S+ 0 0 2 -4,-2.0 4,-1.6 778,-0.2 5,-1.2 0.970 118.1 36.2 -53.2 -51.4 37.0 -20.6 -27.9 47 49 A L H X>S+ 0 0 0 -4,-3.0 5,-2.8 3,-0.2 4,-1.0 0.979 120.5 44.8 -66.6 -57.5 40.0 -18.2 -27.6 48 50 A D H <5S+ 0 0 73 -4,-3.4 -3,-0.2 -5,-0.3 -2,-0.2 0.886 124.4 31.0 -55.3 -46.2 42.9 -20.6 -28.3 49 51 A E H <5S+ 0 0 44 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.730 134.1 16.3 -94.4 -21.4 41.3 -22.4 -31.3 50 52 A H H <X> -A 2 0A 57 -57,-0.2 3,-1.7 1,-0.2 -57,-0.2 -0.654 27.6-153.8 -72.3 111.0 46.2 -3.7 -36.0 60 62 A A T 3 S+ 0 0 0 -59,-2.2 37,-0.2 -2,-0.7 -1,-0.2 0.719 89.8 66.2 -62.8 -20.3 45.9 -3.7 -32.2 61 63 A G T 3 S+ 0 0 7 1,-0.2 2,-2.0 -60,-0.1 3,-0.3 0.709 78.5 84.9 -71.8 -20.7 44.7 -0.0 -32.4 62 64 A R <> + 0 0 29 -3,-1.7 4,-2.0 1,-0.2 434,-0.2 -0.470 49.9 153.8 -85.1 69.0 41.5 -1.0 -34.1 63 65 A I H > S+ 0 0 0 -2,-2.0 4,-2.3 432,-0.3 -1,-0.2 0.924 71.1 45.7 -63.9 -48.5 39.5 -1.8 -31.0 64 66 A E H > S+ 0 0 4 431,-2.5 4,-2.4 -3,-0.3 5,-0.3 0.913 113.5 48.4 -63.3 -45.6 36.1 -1.2 -32.4 65 67 A D H > S+ 0 0 2 430,-0.4 4,-2.4 432,-0.4 -1,-0.2 0.882 111.9 51.1 -66.0 -33.2 36.7 -3.1 -35.6 66 68 A T H X S+ 0 0 2 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.921 109.5 49.5 -68.8 -41.8 38.1 -6.0 -33.6 67 69 A W H X S+ 0 0 26 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.945 116.1 41.8 -60.5 -51.1 35.0 -6.1 -31.3 68 70 A Q H X>S+ 0 0 17 -4,-2.4 4,-2.5 2,-0.2 5,-1.0 0.888 111.9 55.9 -63.6 -40.4 32.6 -6.0 -34.3 69 71 A Y H X5S+ 0 0 17 -4,-2.4 4,-0.8 -5,-0.3 -2,-0.2 0.909 115.9 37.1 -59.7 -43.5 34.7 -8.5 -36.2 70 72 A L H X5S+ 0 0 5 -4,-2.4 4,-1.1 3,-0.2 -2,-0.2 0.874 120.8 46.6 -75.8 -37.2 34.5 -11.0 -33.3 71 73 A Y H <5S+ 0 0 12 -4,-2.9 4,-0.2 -5,-0.2 -3,-0.2 0.978 127.0 24.2 -72.0 -58.3 30.9 -10.2 -32.4 72 74 A R H ><5S+ 0 0 44 -4,-2.5 3,-1.8 1,-0.2 1096,-0.2 0.880 119.9 60.6 -70.5 -41.9 29.3 -10.2 -35.9 73 75 A G H 3< - 0 0 4 783,-0.2 4,-3.0 3,-0.1 5,-0.3 -0.097 69.3 -86.7 106.4 154.2 26.2 -16.0 -25.0 80 82 A P H > S+ 0 0 6 0, 0.0 4,-1.1 0, 0.0 5,-0.1 0.870 124.7 41.2 -71.3 -35.9 28.5 -16.4 -22.0 81 83 A V H > S+ 0 0 1 2,-0.2 4,-1.9 3,-0.1 5,-0.2 0.944 119.1 46.3 -72.2 -47.9 31.3 -18.3 -23.7 82 84 A T H > S+ 0 0 1 -4,-0.3 4,-1.9 1,-0.2 -3,-0.1 0.941 115.5 43.3 -56.5 -53.0 31.2 -16.0 -26.8 83 85 A M H X S+ 0 0 3 -4,-3.0 4,-2.1 1,-0.2 189,-0.5 0.727 110.2 56.0 -75.5 -22.6 31.0 -12.7 -24.9 84 86 A T H X S+ 0 0 0 -4,-1.1 4,-1.9 -5,-0.3 -1,-0.2 0.895 108.4 48.0 -71.3 -41.7 33.7 -13.6 -22.4 85 87 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.918 113.6 48.3 -59.0 -43.6 36.2 -14.4 -25.2 86 88 A I H X S+ 0 0 1 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.921 109.1 52.9 -68.3 -40.1 35.2 -11.1 -26.8 87 89 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 182,-0.3 5,-0.3 0.847 106.0 53.9 -60.8 -37.9 35.6 -9.2 -23.5 88 90 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 181,-0.2 -1,-0.2 0.934 110.8 44.6 -65.8 -46.5 39.2 -10.6 -23.0 89 91 A V H X S+ 0 0 2 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.933 116.0 49.1 -57.6 -45.4 40.4 -9.4 -26.4 90 92 A D H X S+ 0 0 4 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.880 111.3 46.3 -67.3 -43.9 38.7 -6.0 -25.8 91 93 A M H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -60,-0.2 0.910 112.5 52.0 -64.4 -43.0 40.1 -5.4 -22.3 92 94 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.878 110.4 48.6 -61.2 -35.7 43.6 -6.4 -23.6 93 95 A L H X S+ 0 0 1 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.869 110.1 49.6 -76.4 -35.0 43.3 -4.0 -26.5 94 96 A W H X S+ 0 0 5 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.851 108.5 55.6 -67.4 -33.4 42.2 -1.1 -24.2 95 97 A D H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.961 111.4 43.3 -58.8 -51.4 45.1 -2.1 -22.0 96 98 A I H X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.915 113.1 51.1 -61.2 -45.3 47.4 -1.6 -25.0 97 99 A K H X S+ 0 0 7 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.911 110.7 48.5 -63.3 -42.8 45.7 1.6 -26.2 98 100 A A H X>S+ 0 0 0 -4,-2.5 5,-2.4 2,-0.2 4,-0.5 0.923 111.6 49.6 -62.3 -45.4 46.0 3.2 -22.7 99 101 A K H ><5S+ 0 0 60 -4,-2.3 3,-1.2 251,-0.2 -2,-0.2 0.930 110.4 50.7 -56.6 -46.3 49.7 2.2 -22.5 100 102 A A H 3<5S+ 0 0 52 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.792 110.4 49.6 -63.0 -30.4 50.3 3.7 -26.0 101 103 A A H 3<5S- 0 0 7 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.526 109.7-127.8 -81.6 -7.7 48.6 6.9 -24.8 102 104 A G T <<5S+ 0 0 51 -3,-1.2 -3,-0.2 -4,-0.5 -2,-0.1 0.837 71.1 117.5 60.0 35.1 50.8 6.9 -21.7 103 105 A M S > -d 351 0C 12 0, 0.0 3,-1.7 0, 0.0 4,-1.0 -0.516 47.2-104.0 -69.9 152.9 45.9 5.2 -17.0 105 107 A L H >> S+ 0 0 0 246,-2.6 4,-1.4 244,-0.3 3,-0.8 0.848 116.9 59.6 -50.2 -45.0 42.7 3.7 -18.5 106 108 A Y H 34>S+ 0 0 6 1,-0.3 5,-2.1 241,-0.2 4,-0.5 0.812 101.8 55.3 -57.8 -28.3 40.2 6.1 -16.7 107 109 A Q H X45S+ 0 0 34 -3,-1.7 3,-0.8 1,-0.2 -1,-0.3 0.868 105.4 52.8 -71.7 -34.1 41.9 9.1 -18.4 108 110 A L H <<5S+ 0 0 2 -4,-1.0 -1,-0.2 -3,-0.8 -2,-0.2 0.819 104.7 56.3 -69.2 -30.9 41.3 7.5 -21.8 109 111 A L T 3<5S- 0 0 0 -4,-1.4 -1,-0.2 200,-0.1 -2,-0.2 0.576 138.7 -69.4 -80.7 -11.7 37.6 7.0 -21.1 110 112 A G T < 5S- 0 0 0 -3,-0.8 339,-2.5 -4,-0.5 338,-0.5 0.358 80.0 -93.7 132.3 3.4 36.9 10.7 -20.4 111 113 A G < - 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