==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 04-JAN-12 3VCN . COMPND 2 MOLECULE: MANNONATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAULOBACTER CRESCENTUS; . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL,E.WASHIN . 806 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26987.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 529 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 73 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 7.7 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 37 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 221 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.5 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 4 2 0 2 0 2 6 3 3 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 8 5 2 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 PARALLEL BRIDGES PER LADDER . 8 2 2 0 2 0 0 2 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 6 0 0 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 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 0 162 0, 0.0 2,-0.7 0, 0.0 59,-0.0 0.000 360.0 360.0 360.0 119.7 -26.4 -42.7 11.8 2 2 A L - 0 0 24 24,-0.1 59,-3.0 23,-0.0 2,-0.1 -0.802 360.0-151.5-115.7 89.5 -24.6 -44.5 8.9 3 3 A K B -A 60 0A 63 -2,-0.7 23,-2.4 57,-0.2 2,-0.6 -0.360 10.2-132.5 -68.3 128.7 -21.8 -46.5 10.4 4 4 A I E +B 25 0B 0 55,-2.5 54,-3.3 52,-0.3 21,-0.3 -0.714 29.8 171.4 -78.1 124.0 -18.8 -47.1 8.1 5 5 A I E + 0 0 81 19,-2.4 2,-0.3 -2,-0.6 20,-0.2 0.612 61.3 15.0-108.5 -15.7 -17.8 -50.8 8.2 6 6 A D E -B 24 0B 71 18,-1.7 18,-3.1 50,-0.1 2,-0.3 -0.990 48.6-176.3-158.0 149.9 -15.2 -51.0 5.5 7 7 A A E -B 23 0B 10 -2,-0.3 2,-0.4 16,-0.2 16,-0.2 -0.928 15.8-176.7-150.5 120.9 -12.9 -48.8 3.4 8 8 A K E -B 22 0B 81 14,-2.5 14,-2.5 -2,-0.3 2,-0.6 -0.944 19.9-142.5-124.8 142.6 -10.7 -50.2 0.7 9 9 A V E -B 21 0B 19 -2,-0.4 2,-0.4 12,-0.2 12,-0.2 -0.921 19.8-166.5-104.5 124.4 -8.2 -48.7 -1.7 10 10 A I E -B 20 0B 21 10,-3.0 10,-2.4 -2,-0.6 2,-0.5 -0.925 4.3-163.9-113.2 131.7 -8.1 -50.2 -5.2 11 11 A V E +B 19 0B 43 -2,-0.4 2,-0.3 8,-0.2 374,-0.3 -0.969 19.0 161.3-117.0 130.2 -5.3 -49.6 -7.7 12 12 A T E -B 18 0B 0 6,-2.3 6,-2.7 -2,-0.5 374,-0.1 -0.959 30.3-152.8-146.9 156.8 -5.9 -50.4 -11.4 13 13 A C + 0 0 21 370,-2.2 2,-2.1 367,-0.4 4,-0.2 -0.499 21.7 164.5-134.1 69.4 -4.3 -49.5 -14.7 14 14 A P S S- 0 0 0 0, 0.0 334,-0.4 0, 0.0 331,-0.2 -0.398 95.5 -33.5 -85.2 64.0 -6.9 -49.7 -17.5 15 15 A G S S+ 0 0 56 -2,-2.1 2,-0.3 332,-0.1 -2,-0.1 0.025 143.8 14.8 106.8 -23.2 -4.7 -47.7 -19.9 16 16 A R S S- 0 0 15 329,-0.0 2,-0.1 300,-0.0 -4,-0.1 -0.920 97.7 -77.2-168.2 161.4 -3.2 -45.6 -17.1 17 17 A N + 0 0 4 -2,-0.3 2,-0.3 -4,-0.2 -4,-0.2 -0.438 44.2 174.2 -71.7 139.9 -3.0 -45.8 -13.3 18 18 A F E -B 12 0B 0 -6,-2.7 -6,-2.3 -2,-0.1 2,-0.4 -0.990 16.2-155.6-139.8 142.5 -6.0 -44.8 -11.1 19 19 A V E -B 11 0B 0 -2,-0.3 16,-2.7 -8,-0.2 17,-0.5 -0.954 16.0-174.4-115.9 137.8 -6.4 -45.2 -7.3 20 20 A T E -BC 10 34B 0 -10,-2.4 -10,-3.0 -2,-0.4 2,-0.4 -0.991 17.2-148.8-137.2 136.3 -9.9 -45.4 -5.9 21 21 A L E -BC 9 33B 0 12,-2.7 12,-2.0 -2,-0.4 2,-0.5 -0.905 13.8-166.0 -98.2 132.7 -11.3 -45.4 -2.3 22 22 A K E -BC 8 32B 36 -14,-2.5 -14,-2.5 -2,-0.4 2,-0.5 -0.986 2.5-164.3-122.6 121.2 -14.5 -47.4 -1.7 23 23 A I E -BC 7 31B 0 8,-2.7 8,-2.1 -2,-0.5 2,-0.4 -0.883 2.1-162.3-105.7 131.3 -16.4 -46.9 1.5 24 24 A T E -BC 6 30B 31 -18,-3.1 -19,-2.4 -2,-0.5 -18,-1.7 -0.952 5.9-152.3-115.9 136.7 -19.0 -49.3 2.7 25 25 A T E > -B 4 0B 0 4,-2.5 3,-2.3 -2,-0.4 -21,-0.2 -0.517 33.8 -93.6-103.6 169.7 -21.7 -48.6 5.3 26 26 A E T 3 S+ 0 0 110 -23,-2.4 -22,-0.1 1,-0.3 -24,-0.1 0.824 122.1 40.3 -49.9 -43.8 -23.5 -50.8 7.7 27 27 A D T 3 S- 0 0 148 -24,-0.1 -1,-0.3 2,-0.1 -25,-0.0 0.146 125.2 -92.4-102.8 21.0 -26.6 -51.4 5.5 28 28 A G S < S+ 0 0 48 -3,-2.3 2,-0.3 1,-0.3 -2,-0.1 0.327 75.5 140.8 98.1 -8.6 -24.7 -51.8 2.3 29 29 A I - 0 0 52 -5,-0.1 -4,-2.5 1,-0.0 2,-0.3 -0.546 32.5-167.2 -68.6 130.9 -24.6 -48.3 0.8 30 30 A T E -C 24 0B 21 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.861 12.7-165.9-117.0 158.4 -21.2 -47.6 -0.8 31 31 A G E -C 23 0B 0 -8,-2.1 -8,-2.7 -2,-0.3 2,-0.3 -0.979 7.2-151.7-137.5 151.7 -19.4 -44.6 -2.1 32 32 A V E -C 22 0B 0 -2,-0.3 2,-0.3 60,-0.2 -10,-0.2 -0.908 10.2-176.3-119.6 152.7 -16.3 -44.1 -4.3 33 33 A G E -C 21 0B 0 -12,-2.0 -12,-2.7 -2,-0.3 2,-0.3 -0.994 26.9-117.7-145.0 146.3 -13.7 -41.4 -4.5 34 34 A D E +C 20 0B 0 -2,-0.3 -14,-0.2 -14,-0.2 58,-0.2 -0.644 28.9 170.6 -80.0 139.9 -10.8 -40.8 -6.8 35 35 A A + 0 0 0 -16,-2.7 2,-0.2 -2,-0.3 -15,-0.2 0.076 25.8 144.6-132.5 18.5 -7.3 -40.6 -5.1 36 36 A T - 0 0 0 -17,-0.5 2,-0.5 49,-0.1 -18,-0.1 -0.432 23.9-179.0 -72.2 126.6 -5.1 -40.7 -8.2 37 37 A L > - 0 0 2 -2,-0.2 3,-2.7 281,-0.0 6,-0.2 -0.886 34.2-123.8-124.9 95.4 -1.9 -38.6 -8.0 38 38 A N T 3 S+ 0 0 3 -2,-0.5 443,-0.2 1,-0.3 352,-0.1 -0.111 88.3 0.7 -48.2 123.6 -0.2 -39.0 -11.4 39 39 A G T 3 S+ 0 0 2 349,-0.3 -1,-0.3 350,-0.1 441,-0.0 0.384 132.9 56.6 79.3 -4.9 3.4 -40.3 -11.1 40 40 A R X> + 0 0 13 -3,-2.7 3,-1.4 349,-0.1 4,-0.8 -0.051 66.3 136.3-137.8 31.4 3.3 -40.5 -7.3 41 41 A E H 3> + 0 0 0 1,-0.3 4,-1.5 2,-0.2 3,-0.5 0.791 63.8 55.5 -58.1 -39.2 0.2 -42.8 -7.0 42 42 A L H 3> S+ 0 0 33 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.723 96.4 65.0 -75.1 -17.3 1.5 -45.3 -4.4 43 43 A S H <> S+ 0 0 0 -3,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.893 105.5 44.6 -68.9 -39.2 2.2 -42.5 -1.8 44 44 A V H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.5 5,-0.2 0.858 107.7 59.2 -70.9 -36.5 -1.5 -41.7 -1.6 45 45 A V H X S+ 0 0 13 -4,-1.5 4,-2.7 1,-0.2 5,-0.4 0.953 112.1 40.6 -54.8 -46.2 -2.4 -45.4 -1.4 46 46 A S H X>S+ 0 0 7 -4,-2.1 4,-2.0 2,-0.2 5,-0.7 0.921 110.0 56.4 -71.3 -41.7 -0.2 -45.6 1.7 47 47 A F H X>S+ 0 0 10 -4,-2.3 5,-2.2 3,-0.2 4,-0.5 0.926 118.0 37.3 -57.7 -41.2 -1.4 -42.3 3.2 48 48 A L H <>S+ 0 0 0 -4,-2.6 5,-3.1 3,-0.2 3,-0.3 0.991 125.0 32.7 -69.6 -67.2 -5.0 -43.7 2.9 49 49 A Q H <5S+ 0 0 92 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.846 125.8 39.3 -74.2 -29.4 -4.7 -47.4 3.8 50 50 A D H <5S+ 0 0 42 -4,-2.0 -1,-0.2 -5,-0.4 -3,-0.2 0.681 135.2 9.8 -87.6 -19.0 -1.8 -47.2 6.3 51 51 A H T <>> -A 3 0A 31 -57,-0.2 3,-1.9 1,-0.1 -57,-0.2 -0.730 24.2-151.4 -80.7 113.1 -20.9 -41.9 10.9 61 61 A A T 3 S+ 0 0 2 -59,-3.0 -1,-0.1 -2,-0.7 37,-0.1 0.683 89.0 72.8 -62.0 -19.0 -20.6 -41.3 7.2 62 62 A H T 3 S+ 0 0 63 1,-0.2 2,-2.1 -60,-0.1 -1,-0.3 0.735 75.9 84.3 -64.9 -21.6 -23.1 -38.4 7.4 63 63 A Q <> + 0 0 92 -3,-1.9 4,-2.3 1,-0.2 5,-0.3 -0.398 51.7 154.1 -85.9 67.8 -20.5 -36.3 9.1 64 64 A I H > S+ 0 0 11 -2,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.950 71.0 41.0 -61.9 -52.4 -18.8 -35.0 5.9 65 65 A E H > S+ 0 0 77 -3,-0.3 4,-2.8 1,-0.2 5,-0.2 0.892 115.1 50.9 -67.3 -40.3 -17.4 -31.7 7.3 66 66 A D H > S+ 0 0 30 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.922 111.5 47.4 -66.1 -40.3 -16.3 -33.2 10.6 67 67 A I H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 5,-0.3 0.911 111.5 53.1 -65.2 -39.4 -14.5 -36.0 8.9 68 68 A W H X S+ 0 0 6 -4,-2.4 4,-2.8 -5,-0.3 -2,-0.2 0.952 113.1 42.0 -57.5 -52.0 -12.9 -33.5 6.5 69 69 A Q H X>S+ 0 0 29 -4,-2.8 4,-2.7 2,-0.2 5,-0.7 0.883 109.4 59.5 -62.9 -39.7 -11.7 -31.4 9.4 70 70 A F H X5S+ 0 0 4 -4,-2.7 4,-1.6 -5,-0.2 -1,-0.2 0.922 114.5 35.4 -56.4 -46.7 -10.6 -34.5 11.3 71 71 A F H X5S+ 0 0 7 -4,-2.3 4,-1.4 3,-0.2 -2,-0.2 0.904 118.3 49.9 -74.6 -40.5 -8.2 -35.5 8.5 72 72 A Y H <5S+ 0 0 15 -4,-2.8 7,-0.4 -5,-0.3 -2,-0.2 0.960 126.3 25.9 -64.9 -49.4 -7.1 -32.1 7.5 73 73 A R H ><5S+ 0 0 63 -4,-2.7 3,-1.7 -5,-0.2 734,-0.3 0.861 116.9 62.0 -77.1 -38.9 -6.2 -30.9 11.0 74 74 A G H 3< - 0 0 14 404,-0.2 4,-2.8 3,-0.1 5,-0.3 -0.026 65.7 -78.8 101.3 157.9 0.1 -30.8 0.5 81 81 A P H > S+ 0 0 10 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.865 126.8 49.2 -63.3 -39.8 -0.8 -32.8 -2.7 82 82 A V H > S+ 0 0 6 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.985 116.9 39.8 -62.0 -55.0 -0.5 -36.2 -1.1 83 83 A A H > S+ 0 0 12 -4,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.883 117.8 48.0 -61.1 -42.8 -2.6 -35.5 2.0 84 84 A M H X S+ 0 0 1 -4,-2.8 4,-2.1 2,-0.2 207,-0.5 0.821 110.9 50.2 -74.9 -27.2 -5.2 -33.4 0.1 85 85 A T H X S+ 0 0 0 -4,-1.8 4,-1.7 -5,-0.3 -1,-0.2 0.899 111.5 49.0 -73.4 -38.6 -5.7 -35.9 -2.7 86 86 A A H X S+ 0 0 0 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.929 112.6 48.7 -62.3 -43.6 -6.2 -38.7 -0.1 87 87 A L H X S+ 0 0 4 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.896 105.4 57.7 -64.6 -39.4 -8.7 -36.4 1.6 88 88 A A H X S+ 0 0 0 -4,-2.1 4,-3.1 200,-0.3 205,-0.3 0.884 103.6 54.0 -54.4 -43.6 -10.5 -35.7 -1.7 89 89 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.935 110.6 45.2 -58.4 -48.2 -11.1 -39.5 -2.1 90 90 A V H X S+ 0 0 1 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.959 114.3 49.3 -58.8 -50.6 -12.7 -39.7 1.3 91 91 A D H X S+ 0 0 2 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.907 110.5 49.3 -57.7 -47.1 -14.8 -36.5 0.6 92 92 A M H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -60,-0.2 0.912 111.8 49.1 -58.4 -47.1 -16.0 -37.7 -2.8 93 93 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.890 110.1 51.1 -61.2 -40.2 -17.0 -41.1 -1.4 94 94 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.890 110.7 48.0 -65.5 -42.0 -18.9 -39.4 1.5 95 95 A W H X S+ 0 0 45 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.893 109.0 54.7 -64.2 -38.8 -20.9 -37.2 -0.9 96 96 A D H X S+ 0 0 0 -4,-2.2 4,-2.3 -64,-0.2 -2,-0.2 0.965 110.7 45.4 -55.0 -54.4 -21.7 -40.2 -3.0 97 97 A I H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.904 110.3 55.0 -54.7 -43.2 -23.1 -41.9 0.0 98 98 A K H X S+ 0 0 52 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.919 108.3 47.5 -60.2 -46.0 -25.0 -38.8 1.0 99 99 A G H X>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.2 4,-1.1 0.929 111.6 51.3 -61.3 -42.7 -26.7 -38.6 -2.4 100 100 A K H ><5S+ 0 0 64 -4,-2.3 3,-0.5 269,-0.2 -2,-0.2 0.925 111.4 46.2 -63.0 -44.0 -27.6 -42.2 -2.2 101 101 A V H 3<5S+ 0 0 63 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.899 116.2 46.1 -61.3 -40.6 -29.2 -41.8 1.3 102 102 A A H 3<5S- 0 0 51 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.602 107.6-128.1 -78.3 -10.6 -31.0 -38.7 0.1 103 103 A G T <<5S+ 0 0 45 -4,-1.1 -3,-0.2 -3,-0.5 -4,-0.1 0.798 72.9 109.3 63.0 33.1 -32.1 -40.5 -3.1 104 104 A L S -d 370 0C 6 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.436 44.7-110.5 -62.9 148.1 -27.8 -36.8 -7.4 106 106 A V G >> S+ 0 0 0 264,-2.3 3,-2.4 1,-0.3 4,-0.8 0.860 114.1 63.6 -54.7 -39.7 -25.1 -34.9 -5.6 107 107 A Y G >4>S+ 0 0 14 1,-0.3 5,-2.4 263,-0.2 3,-0.5 0.801 94.8 62.8 -57.5 -27.9 -25.7 -31.6 -7.5 108 108 A Q G <45S+ 0 0 89 -3,-1.6 -1,-0.3 1,-0.2 3,-0.2 0.693 103.3 48.8 -67.5 -20.9 -29.2 -31.5 -6.0 109 109 A L G <45S+ 0 0 56 -3,-2.4 -1,-0.2 -4,-0.4 -2,-0.2 0.634 108.0 54.8 -86.8 -18.5 -27.6 -31.3 -2.5 110 110 A L T <<5S- 0 0 14 -4,-0.8 -2,-0.2 -3,-0.5 -1,-0.2 0.272 137.6 -58.8-101.2 5.5 -25.1 -28.5 -3.4 111 111 A G T 5S- 0 0 65 -3,-0.2 -3,-0.2 -4,-0.2 -4,-0.1 0.239 77.4-105.7 135.8 -17.9 -27.6 -25.9 -4.8 112 112 A G < - 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