==== 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 LYASE 20-OCT-09 3KBR . COMPND 2 MOLECULE: CYCLOHEXADIENYL DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR K.TAN,N.MARSHALL,K.BUCK,A.JOACHIMIAK,MIDWEST CENTER FOR STRU . 231 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11848.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 11.7 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 13 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 2 0 2 0 1 2 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 1 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 0 PARALLEL BRIDGES PER LADDER . 2 3 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 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 27 A E 0 0 199 0, 0.0 2,-0.2 0, 0.0 205,-0.0 0.000 360.0 360.0 360.0 -52.6 4.8 -7.3 5.9 2 28 A S >> - 0 0 2 1,-0.1 4,-1.4 202,-0.1 3,-0.6 -0.697 360.0-119.2-117.6 156.3 7.0 -6.7 9.0 3 29 A R H 3> S+ 0 0 24 -2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.771 112.3 70.3 -60.0 -26.8 10.6 -6.8 10.0 4 30 A L H 3> S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.936 100.4 44.2 -54.7 -47.5 9.4 -9.5 12.5 5 31 A D H <> S+ 0 0 72 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.877 112.1 52.8 -65.0 -39.9 8.9 -11.9 9.5 6 32 A R H X S+ 0 0 133 -4,-1.4 4,-2.7 2,-0.2 5,-0.2 0.924 110.7 46.4 -64.1 -45.7 12.2 -10.9 7.9 7 33 A I H X>S+ 0 0 4 -4,-2.9 4,-2.2 1,-0.2 5,-0.6 0.909 111.5 52.0 -62.1 -43.4 14.2 -11.6 11.2 8 34 A L H <5S+ 0 0 93 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.869 114.6 43.4 -62.3 -35.3 12.3 -14.9 11.6 9 35 A E H <5S+ 0 0 178 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.894 118.2 41.9 -76.3 -41.7 13.3 -15.9 8.0 10 36 A S H <5S- 0 0 77 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.748 94.1-139.2 -79.2 -23.8 16.9 -14.7 8.1 11 37 A G T <5 + 0 0 21 -4,-2.2 40,-3.0 -5,-0.2 2,-0.4 0.785 66.2 111.4 66.2 28.3 17.6 -16.0 11.6 12 38 A V E < -a 51 0A 43 -5,-0.6 2,-0.5 38,-0.3 -1,-0.2 -0.999 48.9-165.8-133.3 131.8 19.6 -12.9 12.4 13 39 A L E -a 52 0A 0 38,-3.0 40,-2.7 -2,-0.4 2,-0.7 -0.970 14.1-151.6-114.4 116.0 18.8 -10.1 14.8 14 40 A R E -a 53 0A 67 -2,-0.5 58,-2.5 38,-0.2 59,-1.4 -0.791 16.2-174.1 -89.4 115.6 20.9 -7.0 14.3 15 41 A V E -ab 54 73A 3 38,-2.8 40,-3.1 -2,-0.7 2,-0.3 -0.948 13.1-147.0-115.8 121.8 21.3 -5.1 17.6 16 42 A A E +ab 55 74A 0 57,-2.6 59,-2.6 -2,-0.5 2,-0.3 -0.645 26.0 165.1 -85.3 142.2 23.1 -1.7 17.7 17 43 A T E -a 56 0A 3 38,-1.8 40,-1.6 -2,-0.3 59,-0.1 -0.988 35.4-142.9-156.4 150.7 25.0 -0.8 20.8 18 44 A T - 0 0 18 -2,-0.3 -1,-0.1 38,-0.2 58,-0.1 0.786 19.6-150.5 -90.2 -30.1 27.6 1.8 21.8 19 45 A G S S+ 0 0 13 7,-0.1 8,-0.6 2,-0.1 3,-0.1 0.683 74.6 95.3 67.7 17.2 29.9 -0.2 24.1 20 46 A D E +E 26 0B 84 6,-0.2 6,-0.2 1,-0.1 2,-0.1 0.119 66.0 72.4-123.5 22.2 30.7 3.0 26.0 21 47 A Y E >> S-E 25 0B 14 4,-3.0 4,-2.0 2,-0.0 3,-1.7 -0.530 73.9-142.7-145.1 68.4 28.2 2.8 28.8 22 48 A K T 34 S+ 0 0 125 1,-0.3 153,-0.1 2,-0.2 13,-0.1 -0.489 83.6 31.2 -59.5 139.1 28.8 0.3 31.6 23 49 A P T 34 S+ 0 0 12 0, 0.0 13,-3.2 0, 0.0 -1,-0.3 -0.978 129.9 38.2 -92.2 2.3 26.6 -1.4 33.0 24 50 A F T <4 S- 0 0 0 -3,-1.7 13,-1.7 1,-0.3 14,-0.9 0.898 130.6 -2.3 -79.0 -43.7 24.4 -1.4 29.9 25 51 A S E < S+E 21 0B 0 -4,-2.0 -4,-3.0 51,-0.2 2,-0.3 -0.884 74.5 143.5-158.8 112.7 26.9 -1.8 27.1 26 52 A Y E -EF 20 34B 58 8,-2.9 8,-2.6 -2,-0.3 2,-0.4 -0.920 43.9 -94.0-149.7 173.2 30.7 -2.0 27.3 27 53 A R E - F 0 33B 134 -8,-0.6 6,-0.3 -2,-0.3 2,-0.1 -0.748 29.1-136.5 -98.3 137.4 33.7 -3.7 25.7 28 54 A T > - 0 0 50 4,-1.7 3,-1.9 -2,-0.4 6,-0.0 -0.396 34.0-103.1 -79.3 165.4 35.4 -6.8 27.0 29 55 A E T 3 S+ 0 0 183 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.843 124.5 55.7 -56.7 -33.4 39.2 -7.1 27.2 30 56 A E T 3 S- 0 0 173 1,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.493 125.7-101.2 -80.0 -5.7 39.0 -9.3 24.0 31 57 A G S < S+ 0 0 33 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.516 83.7 123.3 97.3 6.3 37.1 -6.6 22.1 32 58 A G - 0 0 30 1,-0.1 -4,-1.7 -5,-0.0 2,-0.4 -0.076 62.0-102.1 -82.7-170.8 33.7 -8.2 22.5 33 59 A Y E +F 27 0B 45 -6,-0.3 2,-0.3 -3,-0.1 -6,-0.2 -0.915 39.3 166.6-119.7 147.1 30.6 -6.6 24.0 34 60 A A E +F 26 0B 16 -8,-2.6 -8,-2.9 -2,-0.4 2,-0.2 -0.937 18.1 92.8-148.2 167.6 29.1 -7.1 27.5 35 61 A G S > S- 0 0 1 -2,-0.3 4,-2.5 -10,-0.2 -11,-0.3 -0.606 79.2 -60.8 131.4 172.1 26.5 -5.6 29.8 36 62 A F H > S+ 0 0 0 -13,-3.2 4,-2.4 1,-0.2 -12,-0.2 0.892 130.7 45.0 -55.2 -44.8 22.9 -5.6 30.9 37 63 A D H > S+ 0 0 1 -13,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.773 110.4 53.3 -78.1 -24.5 21.5 -4.7 27.5 38 64 A V H > S+ 0 0 12 -14,-0.9 4,-2.1 -3,-0.2 -1,-0.2 0.885 110.0 50.0 -69.4 -41.2 23.8 -7.2 25.7 39 65 A D H X S+ 0 0 13 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.948 112.9 45.4 -57.5 -52.0 22.5 -9.9 28.0 40 66 A X H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.898 109.6 56.4 -60.7 -41.0 18.9 -8.8 27.2 41 67 A A H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.888 104.0 52.8 -57.5 -43.8 19.8 -8.7 23.5 42 68 A Q H X S+ 0 0 108 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.897 110.2 48.9 -58.3 -39.8 20.9 -12.4 23.7 43 69 A R H X S+ 0 0 83 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.907 111.2 47.9 -69.9 -40.7 17.6 -13.3 25.2 44 70 A L H X S+ 0 0 0 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.944 112.8 48.9 -64.7 -45.3 15.5 -11.5 22.6 45 71 A A H ><>S+ 0 0 2 -4,-2.7 5,-2.6 1,-0.2 3,-1.0 0.941 110.7 50.9 -58.5 -47.3 17.5 -13.0 19.8 46 72 A E H ><5S+ 0 0 160 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.868 104.1 57.0 -58.8 -39.0 17.1 -16.5 21.3 47 73 A S H 3<5S+ 0 0 51 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.780 109.7 47.2 -63.4 -25.4 13.4 -16.0 21.6 48 74 A L T <<5S- 0 0 10 -4,-1.1 -1,-0.3 -3,-1.0 -2,-0.2 0.284 113.5-117.6 -96.3 7.9 13.3 -15.4 17.8 49 75 A G T < 5S+ 0 0 69 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.771 74.0 135.3 58.7 27.3 15.5 -18.4 17.0 50 76 A A < - 0 0 12 -5,-2.6 -38,-0.3 -6,-0.2 2,-0.3 -0.742 61.9-113.7-113.1 149.6 18.0 -15.8 15.7 51 77 A K E -a 12 0A 140 -40,-3.0 -38,-3.0 -2,-0.3 2,-0.6 -0.606 34.6-121.8 -69.4 139.5 21.7 -15.2 15.9 52 78 A L E -a 13 0A 45 -2,-0.3 2,-0.6 -40,-0.2 -38,-0.2 -0.763 30.4-174.4 -82.3 119.3 22.6 -12.0 17.8 53 79 A V E -a 14 0A 50 -40,-2.7 -38,-2.8 -2,-0.6 2,-0.4 -0.965 14.5-146.5-115.4 114.6 24.7 -9.8 15.6 54 80 A V E -a 15 0A 44 -2,-0.6 -38,-0.2 -40,-0.2 -40,-0.1 -0.694 9.8-162.0 -84.8 129.3 26.0 -6.7 17.4 55 81 A V E -a 16 0A 26 -40,-3.1 -38,-1.8 -2,-0.4 2,-0.1 -0.943 18.6-128.8-111.4 117.4 26.2 -3.6 15.2 56 82 A P E +a 17 0A 79 0, 0.0 2,-0.3 0, 0.0 -38,-0.2 -0.400 38.6 157.1 -66.4 140.9 28.5 -0.8 16.6 57 83 A T - 0 0 18 -40,-1.6 2,-0.3 -2,-0.1 5,-0.1 -0.866 25.4-139.2-144.6-178.3 27.0 2.7 16.8 58 84 A S > - 0 0 38 -2,-0.3 4,-1.3 1,-0.1 3,-0.2 -0.946 29.3-104.9-142.7 165.4 27.7 5.9 18.7 59 85 A W T >4 S+ 0 0 57 -2,-0.3 3,-0.6 1,-0.2 4,-0.4 0.924 120.2 45.6 -61.7 -45.2 25.7 8.5 20.5 60 86 A P T 34 S+ 0 0 88 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.808 122.1 39.0 -63.7 -28.5 26.3 11.2 17.8 61 87 A N T 3> S+ 0 0 53 -3,-0.2 4,-3.1 1,-0.1 5,-0.3 0.445 85.9 101.3-100.8 -3.5 25.6 8.6 15.0 62 88 A L H S+ 0 0 56 -4,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.815 115.7 53.3 -77.5 -29.8 19.8 8.4 14.7 64 90 A R H > S+ 0 0 124 -4,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.918 110.7 47.9 -64.9 -44.4 21.7 8.6 11.4 65 91 A D H <>S+ 0 0 9 -4,-3.1 5,-2.2 2,-0.2 6,-0.3 0.884 110.7 52.9 -64.2 -37.4 22.4 4.9 11.7 66 92 A F H ><5S+ 0 0 31 -4,-2.0 3,-1.8 -5,-0.3 -2,-0.2 0.950 108.8 47.8 -58.6 -50.9 18.7 4.4 12.5 67 93 A A H 3<5S+ 0 0 77 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.849 109.3 54.6 -61.1 -34.9 17.7 6.3 9.4 68 94 A D T 3<5S- 0 0 85 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.381 111.0-123.8 -79.1 1.1 20.2 4.2 7.3 69 95 A D T < 5 + 0 0 77 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.860 58.6 150.4 57.9 42.6 18.6 1.0 8.6 70 96 A R < + 0 0 123 -5,-2.2 2,-0.3 2,-0.0 -4,-0.1 0.595 64.1 21.5 -78.7 -13.0 21.9 -0.3 10.0 71 97 A F - 0 0 7 -6,-0.3 -56,-0.2 -5,-0.2 3,-0.1 -0.959 60.7-135.2-151.1 165.5 20.1 -2.3 12.7 72 98 A D S S- 0 0 10 -58,-2.5 2,-0.3 1,-0.4 -57,-0.2 0.750 92.6 -1.5 -91.9 -31.9 16.8 -3.9 13.8 73 99 A I E -b 15 0A 0 -59,-1.4 -57,-2.6 128,-0.1 2,-0.5 -0.978 64.0-136.8-157.7 145.9 16.9 -2.6 17.4 74 100 A A E +bC 16 200A 1 126,-1.9 126,-1.8 -2,-0.3 2,-0.4 -0.971 20.5 176.8-115.8 132.6 19.2 -0.5 19.5 75 101 A X + 0 0 0 -59,-2.6 124,-0.1 -2,-0.5 -57,-0.1 -0.932 33.0 115.5-138.1 103.5 19.9 -1.7 23.0 76 102 A S S S- 0 0 1 -2,-0.4 -51,-0.2 122,-0.3 -56,-0.1 0.047 95.0 -67.7-170.4 38.4 22.4 0.5 24.9 77 103 A G S S+ 0 0 1 1,-0.2 2,-0.4 -53,-0.2 122,-0.1 0.893 77.1 174.0 66.4 39.1 21.1 2.4 27.9 78 104 A I - 0 0 1 120,-0.4 120,-2.3 -4,-0.1 2,-0.3 -0.675 23.8-140.0 -87.9 126.7 19.1 4.6 25.6 79 105 A S B -G 197 0C 11 -2,-0.4 2,-0.4 118,-0.2 118,-0.3 -0.621 18.0-119.6 -82.2 141.4 16.6 7.1 27.1 80 106 A I + 0 0 42 116,-2.8 116,-0.4 -2,-0.3 2,-0.3 -0.636 44.8 163.0 -68.1 130.2 13.2 7.7 25.5 81 107 A N > - 0 0 41 -2,-0.4 4,-1.9 114,-0.1 114,-0.0 -0.973 47.7-117.8-145.3 164.5 12.9 11.3 24.4 82 108 A L H > S+ 0 0 142 -2,-0.3 4,-0.7 2,-0.2 -1,-0.1 0.788 109.7 62.0 -75.8 -25.2 10.5 13.1 22.1 83 109 A E H >4 S+ 0 0 108 1,-0.2 3,-0.9 2,-0.2 4,-0.4 0.959 110.6 40.3 -61.0 -47.5 13.2 14.1 19.7 84 110 A R H >> S+ 0 0 21 1,-0.2 4,-2.8 2,-0.2 3,-1.5 0.867 107.3 63.3 -67.2 -37.5 14.0 10.5 18.9 85 111 A Q H 3< S+ 0 0 77 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.663 87.6 74.3 -62.7 -15.7 10.3 9.6 19.0 86 112 A R T << S+ 0 0 187 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.874 117.7 12.5 -62.0 -36.0 9.9 11.9 15.9 87 113 A Q T <4 S+ 0 0 117 -3,-1.5 116,-0.2 -4,-0.4 -2,-0.2 0.692 127.0 42.5-112.1 -31.6 11.6 9.3 13.7 88 114 A A < - 0 0 0 -4,-2.8 2,-0.3 114,-0.1 112,-0.0 -0.532 67.4-123.1-115.2 175.4 11.7 6.1 15.7 89 115 A Y E -D 201 0A 52 112,-3.2 112,-2.8 -2,-0.2 2,-0.4 -0.766 20.9-146.1-105.2 163.2 9.6 3.9 18.0 90 116 A F E -D 200 0A 8 -2,-0.3 110,-0.2 110,-0.2 -10,-0.0 -0.978 14.0-124.5-122.7 149.0 10.6 2.8 21.6 91 117 A S - 0 0 4 108,-2.3 3,-0.1 -2,-0.4 118,-0.1 -0.217 53.7 -71.7 -66.8 171.9 9.8 -0.4 23.3 92 118 A I S S- 0 0 48 116,-0.2 107,-0.4 1,-0.1 -1,-0.2 -0.311 70.2 -91.4 -56.9 155.3 8.0 -0.3 26.6 93 119 A P - 0 0 42 0, 0.0 105,-0.2 0, 0.0 -1,-0.1 -0.423 34.1-172.7 -79.9 154.4 10.5 1.0 29.2 94 120 A Y S S+ 0 0 8 103,-2.4 2,-0.3 1,-0.3 104,-0.2 0.472 70.0 28.7-117.2 -6.6 12.7 -1.1 31.4 95 121 A L E -H 197 0C 27 102,-1.0 102,-2.6 2,-0.0 2,-0.5 -0.981 64.3-136.1-155.6 138.2 14.2 1.4 33.8 96 122 A R E +H 196 0C 180 -2,-0.3 100,-0.2 100,-0.2 2,-0.2 -0.853 46.1 137.1 -94.5 131.1 13.3 4.7 35.4 97 123 A D E +H 195 0C 18 98,-3.7 98,-1.6 -2,-0.5 2,-0.2 -0.435 21.9 177.3-144.7-142.9 16.2 7.2 35.3 98 124 A G - 0 0 4 96,-0.3 72,-2.1 -2,-0.2 73,-0.1 -0.595 43.5 -69.3 137.8 155.0 16.7 10.9 34.5 99 125 A K E +I 169 0D 16 70,-0.2 70,-0.2 -2,-0.2 94,-0.2 -0.427 52.9 170.1 -73.9 150.2 19.5 13.4 34.5 100 126 A T E -I 168 0D 12 68,-2.4 68,-2.2 92,-0.1 2,-0.1 -0.976 35.5 -96.8-158.0 148.8 21.0 14.5 37.9 101 127 A P E -I 167 0D 0 0, 0.0 85,-2.8 0, 0.0 2,-0.4 -0.409 25.3-161.9 -65.5 140.6 24.0 16.4 39.1 102 128 A I E +IJ 166 185D 0 64,-2.7 64,-1.8 83,-0.2 2,-0.3 -0.993 31.0 147.5-115.8 133.3 27.1 14.6 40.2 103 129 A T E -IJ 165 184D 0 81,-2.3 81,-3.2 -2,-0.4 62,-0.2 -0.873 53.8 -56.4-151.1 176.0 29.3 16.9 42.3 104 130 A L E > - 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