==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 14-SEP-11 3TTE . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: BRADYRHIZOBIUM SP. ORS 278; . AUTHOR Y.PATSKOVSKY,J.KIM,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL, . 720 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27327.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 521 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 10.0 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 45 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.8 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 0 4 0 0 4 2 2 3 1 4 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 6 4 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 PARALLEL BRIDGES PER LADDER . 6 5 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 0 0 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 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 0 A M 0 0 89 0, 0.0 3,-0.1 0, 0.0 480,-0.1 0.000 360.0 360.0 360.0 -38.5 37.6 38.1 7.4 2 1 A M - 0 0 103 1,-0.2 2,-0.3 0, 0.0 479,-0.0 0.959 360.0 -32.9 -63.1 -50.4 37.4 41.3 9.4 3 2 A T - 0 0 97 3,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.951 65.9 -94.2-166.1 152.6 33.7 41.1 10.2 4 3 A T - 0 0 47 -2,-0.3 76,-0.1 -3,-0.1 482,-0.0 -0.484 48.9-113.4 -71.9 129.2 30.6 39.9 8.7 5 4 A A - 0 0 7 -2,-0.3 74,-2.3 74,-0.2 2,-0.3 -0.087 32.5-145.5 -53.9 164.8 28.8 42.7 6.8 6 5 A A B -A 78 0A 16 72,-0.3 37,-1.6 -3,-0.1 2,-0.2 -0.962 16.7-103.2-137.0 153.2 25.5 43.9 8.2 7 6 A I E +B 42 0B 1 70,-2.4 69,-3.2 67,-0.3 35,-0.3 -0.554 30.6 175.9 -75.6 135.7 22.2 45.2 6.7 8 7 A T E - 0 0 77 33,-3.1 2,-0.3 1,-0.4 34,-0.2 0.527 62.3 -28.5-116.2 -10.2 21.7 48.9 6.9 9 8 A G E -B 41 0B 17 32,-1.2 32,-1.3 65,-0.1 -1,-0.4 -0.924 49.8-130.5 172.4 167.2 18.4 49.3 5.0 10 9 A V E -B 40 0B 18 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.996 17.7-174.8-142.6 136.4 16.2 47.9 2.2 11 10 A T E -B 39 0B 60 28,-2.8 28,-3.0 -2,-0.4 2,-0.3 -0.955 1.6-178.4-129.6 145.5 14.4 49.6 -0.7 12 11 A A E -B 38 0B 5 -2,-0.3 2,-0.3 26,-0.2 26,-0.2 -0.997 1.7-174.7-145.0 143.7 12.0 48.4 -3.3 13 12 A R E -B 37 0B 45 24,-1.5 24,-2.5 -2,-0.3 2,-0.3 -0.970 20.1-125.9-137.4 152.1 10.3 50.0 -6.3 14 13 A A E +BC 36 360B 9 346,-0.6 346,-2.3 -2,-0.3 2,-0.3 -0.702 27.4 173.4 -95.5 144.6 7.7 49.1 -8.9 15 14 A V E -BC 35 359B 0 20,-1.8 20,-2.8 -2,-0.3 2,-0.5 -0.991 24.9-151.2-143.3 148.2 8.2 49.3 -12.7 16 15 A I E -B 34 0B 42 342,-1.6 -2,-0.0 -2,-0.3 20,-0.0 -0.939 30.7-171.4-116.0 105.4 6.1 48.2 -15.6 17 16 A T E -B 33 0B 1 16,-2.1 16,-2.8 -2,-0.5 2,-0.2 -0.633 24.9-111.1 -99.9 154.6 8.6 47.4 -18.5 18 17 A P E -B 32 0B 54 0, 0.0 308,-0.4 0, 0.0 2,-0.3 -0.523 36.8-118.7 -76.8 145.5 8.1 46.6 -22.1 19 18 A M E - 0 0 16 12,-2.1 304,-0.1 -2,-0.2 305,-0.0 -0.679 10.7-128.8 -85.1 146.3 9.0 43.1 -23.1 20 19 A K E S+ 0 0 131 302,-0.6 -1,-0.1 -2,-0.3 303,-0.1 0.944 104.7 15.5 -58.4 -44.2 11.7 42.6 -25.6 21 20 A R E S- 0 0 80 301,-0.3 -1,-0.3 -3,-0.1 301,-0.1 -0.919 84.6-130.3-131.9 115.0 9.1 40.5 -27.4 22 21 A P E - 0 0 75 0, 0.0 2,-0.5 0, 0.0 9,-0.2 -0.302 23.5-147.7 -54.1 132.9 5.4 40.6 -26.7 23 22 A L E -B 30 0B 16 7,-1.5 7,-2.0 118,-0.1 2,-0.5 -0.887 9.8-139.9-108.8 135.4 4.1 37.1 -26.2 24 23 A R E -B 29 0B 88 -2,-0.5 119,-1.9 5,-0.2 5,-0.3 -0.854 16.4-173.1-106.9 125.4 0.6 36.4 -27.2 25 24 A N - 0 0 53 3,-1.9 117,-0.1 -2,-0.5 -1,-0.0 -0.046 51.3 -79.9 -87.1-170.7 -2.0 34.3 -25.4 26 25 A A S S+ 0 0 64 1,-0.1 3,-0.1 -2,-0.1 -2,-0.0 0.937 128.3 36.5 -65.0 -45.8 -5.4 33.3 -26.7 27 26 A F S S- 0 0 111 1,-0.2 2,-0.3 0, 0.0 -1,-0.1 0.961 126.0 -46.4 -70.5 -50.3 -7.0 36.6 -25.9 28 27 A G - 0 0 36 -5,-0.1 -3,-1.9 0, 0.0 -1,-0.2 -0.966 64.4 -63.3-171.5 173.4 -4.2 39.0 -26.6 29 28 A V E -B 24 0B 82 -2,-0.3 2,-0.5 -5,-0.3 -5,-0.2 -0.421 28.4-148.4 -73.4 149.0 -0.6 40.1 -26.2 30 29 A I E +B 23 0B 72 -7,-2.0 -7,-1.5 -2,-0.1 3,-0.1 -0.992 30.3 156.9-115.6 121.5 1.2 40.9 -23.0 31 30 A D E + 0 0 94 -2,-0.5 -12,-2.1 -9,-0.2 2,-0.4 0.389 55.2 74.5-123.6 -6.6 3.8 43.5 -23.7 32 31 A S E -B 18 0B 40 -14,-0.2 -1,-0.1 2,-0.0 -16,-0.0 -0.940 58.3-167.1-113.8 130.6 4.1 44.8 -20.2 33 32 A G E -B 17 0B 0 -16,-2.8 -16,-2.1 -2,-0.4 2,-0.4 -0.955 13.6-145.2-117.8 116.0 5.9 43.0 -17.3 34 33 A P E +B 16 0B 10 0, 0.0 20,-2.4 0, 0.0 21,-0.4 -0.657 28.1 174.1 -81.4 127.4 5.3 44.3 -13.8 35 34 A L E -BD 15 53B 0 -20,-2.8 -20,-1.8 -2,-0.4 2,-0.4 -0.811 28.2-144.2-128.1 166.4 8.4 44.0 -11.6 36 35 A V E -BD 14 52B 0 16,-1.8 16,-2.0 -2,-0.3 2,-0.5 -0.997 18.0-151.1-129.7 131.4 9.6 44.9 -8.1 37 36 A L E -BD 13 51B 0 -24,-2.5 -24,-1.5 -2,-0.4 2,-0.4 -0.908 10.8-156.4-112.1 133.0 13.3 45.8 -7.7 38 37 A I E -BD 12 50B 0 12,-3.5 12,-1.2 -2,-0.5 2,-0.4 -0.909 11.7-175.9-120.4 131.5 15.0 45.2 -4.4 39 38 A D E -BD 11 49B 14 -28,-3.0 -28,-2.8 -2,-0.4 2,-0.5 -0.992 5.4-169.8-124.0 131.2 18.0 46.9 -2.9 40 39 A V E -BD 10 48B 0 8,-1.8 8,-2.3 -2,-0.4 -30,-0.2 -0.888 16.3-152.5-120.6 97.6 19.6 45.8 0.4 41 40 A T E -BD 9 47B 49 -32,-1.3 -33,-3.1 -2,-0.5 -32,-1.2 -0.447 13.9-165.6 -72.0 142.1 22.1 48.3 1.5 42 41 A T E > -B 7 0B 11 4,-1.5 3,-0.5 -35,-0.3 -35,-0.2 -0.650 33.2-109.9-117.7 177.0 24.9 47.0 3.7 43 42 A D T 3 S+ 0 0 84 -37,-1.6 -36,-0.1 -2,-0.2 4,-0.1 0.188 105.8 68.1 -91.1 12.8 27.6 48.6 5.8 44 43 A Q T 3 S- 0 0 85 2,-0.3 -1,-0.2 -38,-0.2 3,-0.1 0.049 117.4 -90.4-125.0 30.9 30.3 47.7 3.5 45 44 A G S < S+ 0 0 80 -3,-0.5 2,-0.4 1,-0.2 -2,-0.1 0.611 93.2 108.9 79.4 10.9 29.8 49.7 0.3 46 45 A V - 0 0 18 -6,-0.0 -4,-1.5 73,-0.0 2,-0.5 -0.975 49.1-162.1-123.8 133.2 27.6 47.1 -1.4 47 46 A T E -D 41 0B 42 -2,-0.4 -6,-0.2 -6,-0.2 2,-0.2 -0.973 22.6-134.6-110.6 121.9 23.9 47.2 -2.1 48 47 A G E -D 40 0B 0 -8,-2.3 -8,-1.8 -2,-0.5 2,-0.3 -0.474 21.9-154.5 -71.7 139.5 22.4 43.7 -2.9 49 48 A H E +D 39 0B 30 62,-0.2 2,-0.3 -10,-0.2 -10,-0.2 -0.886 25.2 144.5-119.6 151.6 20.1 43.5 -5.9 50 49 A S E -D 38 0B 0 -12,-1.2 -12,-3.5 -2,-0.3 2,-0.3 -0.902 23.7-151.1-167.9 153.0 17.2 41.2 -6.9 51 50 A Y E -D 37 0B 9 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.902 3.5-149.9-125.2 163.8 13.9 41.6 -8.7 52 51 A L E -D 36 0B 0 -16,-2.0 -16,-1.8 -2,-0.3 2,-0.5 -0.959 16.1-133.1-124.4 146.0 10.5 39.8 -8.6 53 52 A F E -D 35 0B 23 -2,-0.4 -18,-0.2 -18,-0.2 221,-0.0 -0.889 19.9-165.6 -95.4 135.8 8.1 39.3 -11.4 54 53 A A - 0 0 3 -20,-2.4 2,-3.4 -2,-0.5 5,-0.2 0.283 16.7-142.2-115.3 3.2 4.7 40.2 -10.0 55 54 A Y S S+ 0 0 88 -21,-0.4 2,-0.3 3,-0.1 -1,-0.1 -0.124 79.3 27.7 69.4 -50.8 2.3 38.9 -12.6 56 55 A T S > S- 0 0 68 -2,-3.4 3,-2.4 1,-0.1 4,-0.3 -0.997 75.5-124.2-145.7 145.6 -0.1 41.8 -12.3 57 56 A R G >> S+ 0 0 189 -2,-0.3 3,-2.7 1,-0.3 4,-0.6 0.842 105.5 77.0 -61.0 -29.2 0.2 45.4 -11.3 58 57 A L G 34 S+ 0 0 141 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.776 95.8 49.3 -49.6 -24.4 -2.4 44.8 -8.7 59 58 A A G <> S+ 0 0 6 -3,-2.4 4,-2.1 -5,-0.2 -1,-0.3 0.508 87.3 88.6 -94.4 -6.8 0.4 43.2 -6.7 60 59 A L H <> S+ 0 0 10 -3,-2.7 4,-2.2 -4,-0.3 5,-0.2 0.962 89.6 40.2 -60.4 -56.4 3.0 46.0 -7.1 61 60 A K H X S+ 0 0 131 -4,-0.6 4,-3.1 1,-0.2 5,-0.2 0.937 114.6 51.1 -63.5 -46.5 2.2 48.1 -4.1 62 61 A P H > S+ 0 0 50 0, 0.0 4,-3.2 0, 0.0 -1,-0.2 0.936 111.9 48.5 -56.0 -44.6 1.6 45.3 -1.6 63 62 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.885 111.1 49.2 -65.1 -40.6 4.9 43.7 -2.6 64 63 A V H X S+ 0 0 24 -4,-2.2 4,-2.4 -5,-0.2 5,-0.3 0.972 112.9 48.3 -60.8 -52.2 6.8 47.0 -2.2 65 64 A H H X S+ 0 0 120 -4,-3.1 4,-3.3 1,-0.2 5,-0.3 0.959 114.0 46.7 -46.6 -59.3 5.1 47.5 1.2 66 65 A L H X S+ 0 0 43 -4,-3.2 4,-2.6 1,-0.2 5,-0.3 0.877 112.6 48.2 -58.3 -44.6 6.0 43.9 2.3 67 66 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.914 116.0 44.0 -61.2 -42.6 9.6 44.0 1.2 68 67 A E H X S+ 0 0 56 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.928 114.7 48.5 -72.7 -43.8 10.3 47.4 2.8 69 68 A D H X S+ 0 0 66 -4,-3.3 4,-1.4 -5,-0.3 -2,-0.2 0.938 115.7 43.5 -58.8 -50.2 8.5 46.4 6.1 70 69 A I H < S+ 0 0 3 -4,-2.6 4,-0.3 -5,-0.3 3,-0.2 0.934 113.4 52.6 -62.4 -46.1 10.3 43.1 6.3 71 70 A G H >X S+ 0 0 0 -4,-2.6 3,-2.2 -5,-0.3 4,-0.8 0.914 102.6 59.9 -55.9 -40.7 13.6 44.8 5.4 72 71 A R H >< S+ 0 0 154 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.910 100.0 52.9 -60.1 -42.6 13.2 47.4 8.0 73 72 A E T 3< S+ 0 0 120 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.584 106.6 58.5 -67.8 -3.9 13.1 44.9 10.9 74 73 A L T X4 S+ 0 0 12 -3,-2.2 3,-2.5 -4,-0.3 -67,-0.3 0.631 71.6 118.2-103.2 -17.5 16.4 43.5 9.6 75 74 A A T << S+ 0 0 50 -3,-1.1 -67,-0.2 -4,-0.8 3,-0.1 -0.262 79.5 27.0 -52.6 131.8 18.6 46.6 9.7 76 75 A G T 3 S+ 0 0 65 -69,-3.2 -1,-0.3 1,-0.3 2,-0.2 0.067 94.9 124.2 100.6 -21.8 21.5 45.9 12.1 77 76 A K S < S- 0 0 114 -3,-2.5 -70,-2.4 1,-0.1 -1,-0.3 -0.469 70.1-105.2 -78.7 139.3 21.3 42.2 11.5 78 77 A A B -A 6 0A 50 -72,-0.2 2,-2.1 -2,-0.2 -72,-0.3 -0.351 35.6-110.7 -63.0 140.6 24.4 40.3 10.3 79 78 A L + 0 0 4 -74,-2.3 -74,-0.2 4,-0.1 -1,-0.1 -0.503 66.0 138.9 -79.2 75.8 24.2 39.3 6.6 80 79 A V > - 0 0 11 -2,-2.1 4,-3.0 1,-0.1 5,-0.3 -0.911 37.9-161.9-122.0 100.0 23.8 35.5 7.1 81 80 A P H > S+ 0 0 1 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.832 89.1 51.2 -58.3 -38.4 21.2 34.2 4.6 82 81 A V H > S+ 0 0 29 407,-2.3 4,-1.9 2,-0.2 408,-0.2 0.953 114.9 42.0 -61.0 -50.9 20.6 30.9 6.5 83 82 A D H > S+ 0 0 49 406,-0.5 4,-1.3 1,-0.2 -1,-0.2 0.874 113.9 53.5 -64.1 -37.3 20.0 32.7 9.8 84 83 A L H X S+ 0 0 7 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.843 107.5 50.7 -65.2 -36.6 17.9 35.4 8.1 85 84 A M H X S+ 0 0 21 -4,-1.9 4,-2.6 -5,-0.3 -2,-0.2 0.968 108.3 51.0 -63.4 -52.1 15.6 32.8 6.5 86 85 A K H X S+ 0 0 105 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.796 111.0 51.5 -54.3 -31.0 15.0 31.1 9.7 87 86 A A H X S+ 0 0 47 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.930 109.9 46.0 -75.6 -45.1 14.1 34.5 11.2 88 87 A M H X S+ 0 0 1 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.818 111.1 56.0 -67.1 -28.4 11.7 35.4 8.4 89 88 A D H X S+ 0 0 48 -4,-2.6 4,-0.7 2,-0.2 3,-0.4 0.937 109.0 43.9 -65.5 -50.7 10.2 31.9 8.9 90 89 A A H >< S+ 0 0 78 -4,-1.9 3,-0.7 1,-0.2 4,-0.3 0.885 110.4 59.0 -59.1 -36.3 9.6 32.4 12.6 91 90 A K H 3< S+ 0 0 91 -4,-2.2 4,-0.2 1,-0.2 -1,-0.2 0.810 115.5 30.5 -70.6 -29.3 8.2 35.8 11.9 92 91 A F H 3X S+ 0 0 19 -4,-1.3 4,-3.3 -3,-0.4 -1,-0.2 0.302 81.1 112.0-113.0 11.8 5.4 34.6 9.5 93 92 A R T << S+ 0 0 138 -3,-0.7 -1,-0.1 -4,-0.7 -2,-0.1 0.836 88.2 36.3 -51.0 -37.8 4.6 31.2 10.9 94 93 A L T 4 S+ 0 0 177 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.894 122.5 39.7 -87.9 -44.0 1.1 32.3 12.0 95 94 A L T 4 S- 0 0 131 -4,-0.2 -2,-0.2 1,-0.0 -1,-0.1 0.891 113.9-123.8 -69.8 -38.1 0.1 34.7 9.3 96 95 A G < - 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