==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 23-APR-07 2PMQ . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: ROSEOVARIUS SP.; . AUTHOR J.B.BONANNO,M.RUTTER,K.T.BAIN,C.LAU,V.SRIDHAR,D.SMITH,S.WASS . 741 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27321.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 506 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 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 . 3 0.4 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 . 42 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 222 30.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.6 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 4 0 0 2 0 2 2 4 0 2 4 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 6 0 4 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 . 3 2 3 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 1 1 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 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 2 A K 0 0 137 0, 0.0 38,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 148.2 19.2 12.1 23.1 2 3 A I E +A 38 0A 1 75,-2.5 74,-2.8 72,-0.3 36,-0.2 -0.627 360.0 174.3 -72.6 124.8 18.7 8.8 21.2 3 4 A A E + 0 0 35 34,-2.9 2,-0.3 -2,-0.4 35,-0.2 0.804 63.3 4.8 -97.7 -42.7 15.1 7.4 21.7 4 5 A E E -A 37 0A 51 33,-2.0 33,-3.1 363,-0.3 2,-0.4 -0.989 53.8-157.4-146.9 149.3 15.1 4.4 19.4 5 6 A I E -AB 36 366A 0 361,-2.0 361,-2.4 -2,-0.3 2,-0.4 -0.998 12.2-169.8-129.2 128.7 17.4 2.4 17.1 6 7 A Q E -AB 35 365A 24 29,-2.6 29,-2.4 -2,-0.4 2,-0.4 -0.938 5.5-156.1-118.5 140.5 16.1 0.3 14.3 7 8 A L E +AB 34 364A 0 357,-2.7 356,-2.8 -2,-0.4 357,-1.1 -0.919 15.9 168.7-117.7 144.7 18.2 -2.2 12.2 8 9 A F E -A 33 0A 2 25,-2.3 25,-2.8 -2,-0.4 2,-0.3 -0.948 20.0-146.4-143.0 158.7 17.6 -3.5 8.7 9 10 A Q E -A 32 0A 58 -2,-0.3 2,-0.3 350,-0.3 23,-0.2 -0.951 15.1-174.3-127.5 158.6 19.3 -5.4 6.0 10 11 A H E -A 31 0A 38 21,-1.9 21,-2.6 -2,-0.3 2,-0.4 -0.995 23.8-118.5-153.1 137.0 19.0 -5.0 2.3 11 12 A D E -A 30 0A 104 -2,-0.3 19,-0.2 19,-0.2 -2,-0.0 -0.670 19.7-169.7 -85.1 135.9 20.4 -6.9 -0.8 12 13 A L E -A 29 0A 7 17,-2.9 17,-2.0 -2,-0.4 283,-0.1 -0.803 11.2-156.1-123.1 86.7 22.7 -5.1 -3.2 13 14 A P E -A 28 0A 79 0, 0.0 2,-0.8 0, 0.0 313,-0.5 -0.370 27.6-111.3 -59.3 139.8 23.2 -7.3 -6.4 14 15 A V > - 0 0 14 13,-2.1 3,-2.2 311,-0.1 2,-0.2 -0.699 29.6-127.4 -81.0 110.3 26.5 -6.4 -8.2 15 16 A V T 3 S- 0 0 54 309,-2.3 -1,-0.1 -2,-0.8 310,-0.0 -0.412 93.2 -3.2 -60.1 122.2 25.6 -4.7 -11.5 16 17 A N T 3 S- 0 0 160 -2,-0.2 -1,-0.3 1,-0.1 308,-0.0 0.783 119.7-164.3 57.5 35.1 27.4 -6.7 -14.2 17 18 A G < + 0 0 34 -3,-2.2 2,-0.2 10,-0.2 10,-0.1 -0.037 63.5 91.6 -75.9-179.4 29.1 -8.8 -11.5 18 19 A P - 0 0 19 0, 0.0 2,-0.5 0, 0.0 9,-0.2 0.501 53.7-152.2 -72.9 164.0 30.9 -10.6 -10.1 19 20 A Y B -D 26 0B 16 7,-2.9 7,-2.6 -2,-0.2 2,-0.4 -0.939 20.3-142.4-106.7 121.7 33.3 -8.1 -8.9 20 21 A R + 0 0 111 -2,-0.5 118,-2.3 5,-0.2 2,-0.3 -0.768 25.9 169.9-114.1 127.8 36.6 -10.0 -8.6 21 22 A I > - 0 0 5 -2,-0.4 3,-2.2 116,-0.2 143,-0.1 -0.992 41.7-121.0-136.1 144.4 39.2 -9.5 -5.8 22 23 A A T 3 S+ 0 0 22 141,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.857 115.8 47.5 -48.6 -41.7 42.4 -11.5 -4.8 23 24 A S T 3 S- 0 0 25 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.450 135.5 -35.5 -85.3 0.3 41.0 -12.1 -1.3 24 25 A G < - 0 0 22 -3,-2.2 -1,-0.3 31,-0.1 2,-0.1 -0.286 57.7-116.0 144.8 129.0 37.5 -13.2 -2.6 25 26 A D - 0 0 79 -5,-0.2 2,-0.4 -3,-0.1 -5,-0.2 -0.462 27.0-144.2 -79.3 153.8 35.1 -12.3 -5.4 26 27 A V B +D 19 0B 9 -7,-2.6 -7,-2.9 -2,-0.1 3,-0.1 -0.986 25.8 169.7-125.5 135.3 31.6 -10.8 -4.8 27 28 A W S S+ 0 0 183 1,-0.5 -13,-2.1 -2,-0.4 2,-0.3 0.709 77.5 1.0-106.4 -34.6 28.3 -11.4 -6.6 28 29 A S E -A 13 0A 61 -15,-0.2 -1,-0.5 2,-0.0 2,-0.3 -0.971 68.0-145.3-154.0 147.2 25.8 -9.7 -4.2 29 30 A L E -A 12 0A 3 -17,-2.0 -17,-2.9 -2,-0.3 2,-0.6 -0.896 6.3-142.7-118.7 147.9 26.2 -7.8 -1.0 30 31 A T E -A 11 0A 46 -2,-0.3 2,-0.2 20,-0.3 -19,-0.2 -0.940 21.9-161.0-110.4 110.4 24.1 -7.6 2.1 31 32 A T E -A 10 0A 0 -21,-2.6 -21,-1.9 -2,-0.6 2,-0.5 -0.615 9.0-141.8 -87.8 153.1 24.1 -4.1 3.6 32 33 A T E -AC 9 48A 0 16,-2.3 16,-2.1 -2,-0.2 2,-0.4 -0.978 18.4-162.6-118.8 121.1 23.1 -3.4 7.2 33 34 A I E -AC 8 47A 0 -25,-2.8 -25,-2.3 -2,-0.5 2,-0.4 -0.872 3.0-160.6-110.9 138.5 21.2 -0.1 7.7 34 35 A V E -AC 7 46A 0 12,-2.5 12,-2.7 -2,-0.4 2,-0.4 -0.955 3.9-167.9-117.5 139.8 20.7 1.7 11.0 35 36 A K E -AC 6 45A 12 -29,-2.4 -29,-2.6 -2,-0.4 2,-0.4 -0.996 6.4-163.7-122.2 122.1 18.1 4.3 11.8 36 37 A I E -AC 5 44A 0 8,-2.8 8,-2.2 -2,-0.4 2,-0.5 -0.898 4.5-159.1-101.8 137.4 18.4 6.3 14.9 37 38 A I E -AC 4 43A 28 -33,-3.1 -34,-2.9 -2,-0.4 -33,-2.0 -0.973 9.2-144.9-117.7 124.3 15.4 8.2 16.2 38 39 A A E > -A 2 0A 11 4,-2.8 3,-2.3 -2,-0.5 -36,-0.2 -0.399 32.6-101.0 -80.2 164.3 15.8 11.2 18.5 39 40 A E T 3 S+ 0 0 127 -38,-1.8 -37,-0.1 1,-0.3 -1,-0.1 0.768 125.0 56.7 -54.6 -29.8 13.4 12.0 21.4 40 41 A D T 3 S- 0 0 108 -39,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.344 120.4-109.0 -84.8 4.9 12.0 14.8 19.0 41 42 A G S < S+ 0 0 49 -3,-2.3 -2,-0.1 1,-0.3 2,-0.1 0.344 74.5 134.7 87.2 -6.5 11.2 12.2 16.3 42 43 A T - 0 0 52 -5,-0.1 -4,-2.8 1,-0.0 2,-0.3 -0.408 42.2-145.9 -73.3 155.6 13.9 13.3 13.9 43 44 A I E -C 37 0A 32 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.876 15.7-162.9-127.8 154.0 15.9 10.5 12.3 44 45 A G E -C 36 0A 0 -8,-2.2 -8,-2.8 -2,-0.3 2,-0.4 -0.995 15.4-141.5-134.0 145.7 19.4 9.8 11.1 45 46 A W E +C 35 0A 2 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.856 18.5 175.7-110.7 142.6 20.6 7.0 8.8 46 47 A G E -C 34 0A 0 -12,-2.7 -12,-2.5 -2,-0.4 2,-0.3 -0.872 5.6-170.0-136.8 167.2 23.8 4.9 8.9 47 48 A E E -C 33 0A 0 -2,-0.3 2,-0.3 -14,-0.3 -14,-0.2 -0.989 12.1-176.5-160.5 143.0 25.1 1.9 6.9 48 49 A T E +C 32 0A 0 -16,-2.1 -16,-2.3 -2,-0.3 247,-0.1 -0.953 7.1 174.7-146.1 134.7 27.8 -0.7 6.8 49 50 A C - 0 0 0 245,-0.5 245,-0.1 -2,-0.3 -18,-0.1 -0.801 17.7-150.5-145.0 92.0 28.4 -3.3 4.1 50 51 A P - 0 0 9 0, 0.0 2,-2.0 0, 0.0 -20,-0.3 -0.299 30.0-114.4 -59.3 149.2 31.4 -5.6 4.1 51 52 A V S S- 0 0 10 1,-0.2 4,-0.4 -22,-0.1 3,-0.3 -0.552 78.0 -60.4 -85.1 70.9 32.6 -6.7 0.7 52 53 A G S S- 0 0 18 -2,-2.0 4,-0.4 1,-0.2 3,-0.3 -0.067 75.1 -68.6 68.6-179.4 31.6 -10.3 1.4 53 54 A P S S+ 0 0 47 0, 0.0 408,-2.7 0, 0.0 5,-0.3 0.447 122.6 49.8 -89.4 -2.5 33.0 -12.3 4.3 54 55 A T S S+ 0 0 23 -3,-0.3 -2,-0.1 406,-0.3 406,-0.1 0.431 86.6 78.8-116.7 -0.3 36.7 -12.9 3.3 55 56 A Y S S- 0 0 16 -4,-0.4 2,-0.3 -3,-0.3 -3,-0.1 0.945 112.3 -14.0 -68.0 -46.8 37.9 -9.4 2.3 56 57 A A S S- 0 0 35 2,-0.4 2,-2.2 -4,-0.4 405,-0.5 -0.819 90.8 -71.4-144.6-178.9 38.4 -8.3 5.9 57 58 A E S S+ 0 0 94 -2,-0.3 2,-0.3 403,-0.1 38,-0.1 -0.500 102.2 86.5 -83.9 76.8 37.5 -9.4 9.5 58 59 A A + 0 0 9 -2,-2.2 -2,-0.4 -5,-0.3 2,-0.3 -0.945 48.3 177.3-173.2 140.7 33.9 -8.5 9.0 59 60 A H > - 0 0 5 -2,-0.3 4,-2.4 1,-0.1 3,-0.4 -0.984 42.3-105.9-154.6 160.0 30.7 -9.9 7.6 60 61 A A H > S+ 0 0 25 -2,-0.3 4,-2.1 1,-0.3 5,-0.2 0.892 120.5 48.1 -56.2 -44.2 27.0 -9.0 7.2 61 62 A G H > S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.839 110.7 52.7 -66.2 -30.8 25.9 -11.3 10.0 62 63 A G H > S+ 0 0 5 -3,-0.4 4,-2.6 2,-0.2 5,-0.2 0.888 106.2 53.0 -68.3 -41.2 28.6 -9.9 12.2 63 64 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.950 112.0 45.6 -56.3 -51.8 27.5 -6.3 11.5 64 65 A L H X S+ 0 0 27 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.932 113.8 48.0 -62.4 -44.8 23.9 -7.2 12.5 65 66 A A H X S+ 0 0 13 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.901 114.5 45.5 -62.9 -44.5 25.0 -9.1 15.7 66 67 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.896 111.4 52.7 -63.4 -43.0 27.3 -6.4 16.8 67 68 A L H X S+ 0 0 0 -4,-2.7 4,-3.3 -5,-0.2 5,-0.2 0.837 103.8 57.4 -66.0 -32.5 24.7 -3.7 16.1 68 69 A E H X S+ 0 0 69 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.937 109.5 44.9 -60.2 -45.7 22.2 -5.6 18.2 69 70 A V H X S+ 0 0 45 -4,-1.4 4,-0.6 2,-0.2 -2,-0.2 0.924 117.4 44.6 -63.3 -46.5 24.5 -5.4 21.2 70 71 A L H >< S+ 0 0 0 -4,-2.5 3,-1.3 1,-0.2 4,-0.3 0.944 113.4 49.2 -64.1 -48.1 25.3 -1.7 20.6 71 72 A A H >X S+ 0 0 1 -4,-3.3 3,-1.1 1,-0.3 4,-0.6 0.839 103.3 62.8 -61.7 -35.5 21.7 -0.7 19.9 72 73 A S H 3< S+ 0 0 80 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.655 112.4 34.5 -66.1 -20.4 20.6 -2.5 23.1 73 74 A G T << S+ 0 0 23 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.261 100.4 79.8-114.9 11.3 22.7 -0.2 25.3 74 75 A L T X4 + 0 0 0 -3,-1.1 3,-2.3 -4,-0.3 -72,-0.3 0.652 53.2 115.7-100.9 -17.2 22.4 3.1 23.4 75 76 A A T 3< S+ 0 0 25 -4,-0.6 -72,-0.2 1,-0.3 3,-0.1 -0.290 84.8 21.6 -50.0 134.6 19.0 4.5 24.4 76 77 A G T 3 S+ 0 0 41 -74,-2.8 -1,-0.3 1,-0.3 2,-0.1 0.204 90.3 130.4 89.4 -15.6 19.5 7.8 26.3 77 78 A A < - 0 0 4 -3,-2.3 -75,-2.5 -75,-0.1 -1,-0.3 -0.423 67.4-104.5 -67.5 145.3 23.0 8.4 24.9 78 79 A E - 0 0 109 -77,-0.2 2,-2.0 1,-0.1 -1,-0.1 -0.553 26.5-123.5 -68.0 136.6 23.6 11.9 23.6 79 80 A A S S+ 0 0 16 -2,-0.2 -1,-0.1 4,-0.1 3,-0.1 -0.433 75.9 108.8 -82.1 61.5 23.7 12.0 19.8 80 81 A L S > S- 0 0 42 -2,-2.0 4,-2.3 1,-0.1 5,-0.2 -0.956 77.5-113.2-130.9 153.8 27.1 13.6 19.6 81 82 A P H > S+ 0 0 8 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.900 109.2 43.0 -60.0 -48.7 30.3 11.7 18.4 82 83 A L H > S+ 0 0 112 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.958 116.9 46.2 -68.0 -46.7 32.4 11.6 21.5 83 84 A P H > S+ 0 0 46 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.905 113.9 51.3 -57.0 -38.1 29.5 10.6 23.9 84 85 A L H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.2 0.949 111.7 44.3 -62.0 -52.6 28.4 8.0 21.3 85 86 A H H X S+ 0 0 8 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.871 110.9 56.0 -65.0 -34.2 31.8 6.4 21.0 86 87 A T H X S+ 0 0 100 -4,-2.5 4,-1.2 -5,-0.3 -1,-0.2 0.947 112.5 41.3 -59.6 -48.0 32.2 6.5 24.7 87 88 A R H X S+ 0 0 82 -4,-2.3 4,-0.8 2,-0.2 3,-0.4 0.933 115.0 51.1 -66.6 -44.8 28.9 4.5 25.2 88 89 A X H >X S+ 0 0 0 -4,-3.1 4,-1.8 1,-0.2 3,-1.1 0.917 108.4 50.9 -61.9 -41.6 29.7 2.1 22.3 89 90 A D H 3< S+ 0 0 83 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.800 106.2 56.1 -69.2 -25.7 33.1 1.3 23.6 90 91 A S H 3< S+ 0 0 74 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.661 113.4 42.1 -73.3 -18.7 31.6 0.5 27.0 91 92 A L H << S+ 0 0 39 -3,-1.1 2,-0.3 -4,-0.8 -2,-0.2 0.719 124.6 14.4 -99.7 -29.0 29.3 -2.0 25.4 92 93 A L < - 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0 0 2 -6,-0.8 -20,-0.2 -22,-0.1 3,-0.1 -0.876 59.7-147.7-131.0 158.7 54.0 3.9 3.8 259 260 A D S S- 0 0 51 -22,-3.1 2,-0.3 -2,-0.3 -21,-0.2 0.339 83.3 -20.2-101.1 -0.3 53.6 6.8 1.5 260 261 A G E -l 238 0E 0 -23,-0.6 -21,-1.9 26,-0.2 2,-0.4 -0.971 64.8-111.2 171.9 179.7 49.8 6.8 1.7 261 262 A F E -lm 239 288E 0 26,-1.7 28,-2.0 -2,-0.3 2,-0.6 -0.991 9.0-146.1-139.7 141.2 46.7 4.9 2.5 262 263 A G - 0 0 1 -23,-2.9 2,-0.4 -2,-0.4 -19,-0.2 -0.944 41.9-169.4 -90.0 123.3 43.6 3.4 1.1 263 264 A X - 0 0 0 -2,-0.6 28,-2.4 29,-0.0 2,-0.4 -0.987 16.7-159.4-127.7 133.5 41.3 4.1 4.0 264 265 A K B > -o 291 0F 17 -2,-0.4 4,-1.8 -21,-0.2 28,-0.3 -0.930 17.0-141.0-109.6 132.4 37.8 2.8 4.7 265 266 A V H >>S+ 0 0 0 26,-2.6 5,-2.2 -2,-0.4 4,-1.0 0.892 102.7 49.2 -58.5 -42.7 35.4 4.6 7.0 266 267 A S H 45S+ 0 0 8 1,-0.2 3,-0.4 2,-0.2 -166,-0.3 0.890 107.1 55.0 -68.1 -34.8 34.0 1.3 8.4 267 268 A R H 45S+ 0 0 28 1,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.894 111.1 44.3 -64.8 -40.9 37.4 -0.1 9.1 268 269 A I H <5S- 0 0 2 -4,-1.8 -22,-0.3 -172,-0.1 -1,-0.2 0.596 121.8-105.0 -83.6 -12.7 38.5 2.8 11.1 269 270 A G T <5 - 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