==== 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 STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-DEC-07 3BJS . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: POLAROMONAS SP.; . AUTHOR Y.PATSKOVSKY,J.B.BONANNO,S.OZYURT,M.DICKEY,J.M.SAUDER,C.REYE . 746 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26378.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 523 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 7.8 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 0.3 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 . 54 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 30.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 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 2 0 0 2 1 0 2 3 0 6 2 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 4 2 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 . 3 4 0 0 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 . 2 3 0 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 37 A M 0 0 46 0, 0.0 73,-2.4 0, 0.0 74,-0.4 0.000 360.0 360.0 360.0 103.5 62.4 -361.9 -150.7 2 38 A K B -A 73 0A 117 71,-0.3 37,-1.9 72,-0.1 2,-0.5 -0.598 360.0 -99.9-103.6 164.5 61.3 -364.2 -153.5 3 39 A I E +B 38 0B 4 69,-2.4 68,-1.8 66,-0.3 35,-0.2 -0.748 40.3 168.5 -84.9 127.4 63.3 -366.1 -156.2 4 40 A T E + 0 0 58 33,-2.3 2,-0.4 -2,-0.5 34,-0.2 0.826 60.5 13.7-104.5 -50.2 63.3 -364.3 -159.6 5 41 A K E -B 37 0B 119 32,-0.9 32,-2.8 2,-0.0 2,-0.5 -0.997 49.7-171.7-138.3 134.4 65.9 -366.0 -161.8 6 42 A I E +B 36 0B 7 -2,-0.4 2,-0.4 30,-0.2 30,-0.2 -0.979 17.8 176.3-123.1 116.8 67.9 -369.2 -161.7 7 43 A N E -B 35 0B 47 28,-2.3 28,-2.5 -2,-0.5 2,-0.5 -0.965 21.7-147.8-125.1 138.4 70.7 -369.7 -164.3 8 44 A A E -B 34 0B 6 -2,-0.4 26,-0.2 26,-0.2 54,-0.0 -0.917 13.1-163.9-104.8 124.0 73.3 -372.4 -164.8 9 45 A I E -B 33 0B 31 24,-3.1 24,-2.8 -2,-0.5 2,-0.3 -0.901 8.6-149.4-114.5 103.5 76.6 -371.3 -166.2 10 46 A P E -B 32 0B 42 0, 0.0 2,-0.4 0, 0.0 22,-0.2 -0.538 17.2-177.3 -74.7 133.8 78.8 -374.0 -167.7 11 47 A L E +B 31 0B 2 20,-3.5 20,-3.2 -2,-0.3 2,-0.3 -0.982 3.2 174.7-130.8 142.0 82.6 -373.5 -167.5 12 48 A S E -B 30 0B 4 357,-0.5 2,-0.3 -2,-0.4 18,-0.2 -0.980 13.8-161.2-146.9 159.5 85.5 -375.7 -168.8 13 49 A Y E -B 29 0B 59 16,-2.1 16,-2.3 -2,-0.3 2,-0.4 -0.983 12.8-142.9-145.7 128.8 89.3 -375.7 -169.2 14 50 A R E -B 28 0B 208 -2,-0.3 14,-0.2 14,-0.2 -2,-0.0 -0.746 13.8-153.0 -92.0 133.8 91.6 -377.8 -171.4 15 51 A L 0 0 24 12,-1.9 314,-0.0 -2,-0.4 -2,-0.0 -0.919 360.0 360.0-108.5 133.3 94.9 -379.0 -170.0 16 52 A P 0 0 160 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.711 360.0 360.0 -76.1 360.0 97.9 -379.6 -172.4 17 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 18 56 A T 0 0 104 0, 0.0 2,-0.5 0, 0.0 9,-0.1 0.000 360.0 360.0 360.0 142.6 97.6 -385.3 -167.4 19 57 A V - 0 0 24 7,-0.3 7,-1.3 123,-0.0 2,-0.5 -0.969 360.0-147.9-115.3 119.1 97.0 -387.1 -164.0 20 58 A T B +D 25 0C 51 -2,-0.5 123,-1.7 123,-0.3 5,-0.2 -0.746 23.3 168.2 -91.6 127.1 95.7 -390.7 -164.3 21 59 A M - 0 0 22 3,-2.6 3,-0.1 -2,-0.5 148,-0.1 -0.504 53.4 -80.0-118.6-168.6 93.4 -392.0 -161.6 22 60 A G S S+ 0 0 22 146,-0.2 3,-0.1 1,-0.2 175,-0.1 0.680 127.1 50.8 -71.1 -19.7 91.2 -395.1 -161.2 23 61 A V S S- 0 0 24 1,-0.3 2,-0.3 437,-0.0 -1,-0.2 0.771 122.1 -87.3 -87.8 -30.9 88.4 -393.6 -163.3 24 62 A G - 0 0 33 -3,-0.1 -3,-2.6 -5,-0.1 2,-0.4 -0.988 59.0 -38.6 160.4-149.6 90.7 -392.7 -166.3 25 63 A S B -D 20 0C 74 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.957 50.2-129.0-117.1 131.0 92.9 -389.9 -167.5 26 64 A T + 0 0 26 -7,-1.3 -7,-0.3 -2,-0.4 3,-0.1 -0.623 39.8 152.0 -83.0 129.0 92.0 -386.2 -167.1 27 65 A I S S+ 0 0 130 -2,-0.4 -12,-1.9 1,-0.4 2,-0.3 0.511 70.4 21.8-124.5 -20.4 92.1 -384.0 -170.3 28 66 A K E -B 14 0B 65 -14,-0.2 2,-0.4 2,-0.0 -1,-0.4 -0.959 64.5-145.9-156.5 128.7 89.5 -381.3 -169.5 29 67 A R E -B 13 0B 41 -16,-2.3 -16,-2.1 -2,-0.3 2,-0.3 -0.848 18.7-164.6 -99.3 134.7 88.0 -380.0 -166.2 30 68 A D E +B 12 0B 29 -2,-0.4 2,-0.3 -18,-0.2 -18,-0.2 -0.899 9.6 176.8-119.6 149.4 84.3 -378.9 -166.2 31 69 A A E -B 11 0B 1 -20,-3.2 -20,-3.5 -2,-0.3 2,-0.5 -0.994 17.7-148.7-148.1 146.9 82.3 -376.9 -163.7 32 70 A I E -BC 10 48B 0 16,-1.0 16,-2.6 -2,-0.3 2,-0.5 -0.972 13.0-161.2-121.9 119.9 78.7 -375.5 -163.5 33 71 A I E -BC 9 47B 0 -24,-2.8 -24,-3.1 -2,-0.5 2,-0.5 -0.860 7.1-150.1-105.9 128.1 78.1 -372.2 -161.6 34 72 A I E -BC 8 46B 0 12,-2.6 12,-1.8 -2,-0.5 2,-0.6 -0.867 5.8-163.2-106.9 123.0 74.6 -371.4 -160.5 35 73 A R E -BC 7 45B 47 -28,-2.5 -28,-2.3 -2,-0.5 2,-0.6 -0.906 4.6-170.5-103.4 119.3 73.3 -367.8 -160.1 36 74 A V E -BC 6 44B 0 8,-2.7 8,-2.8 -2,-0.6 2,-0.3 -0.942 6.6-163.3-113.6 113.6 70.2 -367.2 -158.1 37 75 A E E -BC 5 43B 54 -32,-2.8 -33,-2.3 -2,-0.6 -32,-0.9 -0.669 5.5-153.9 -92.0 146.6 68.7 -363.7 -158.3 38 76 A T E > -B 3 0B 10 4,-0.7 3,-1.2 -2,-0.3 -35,-0.2 -0.748 28.6-113.9-116.8 167.7 66.2 -362.4 -155.7 39 77 A S T 3 S+ 0 0 69 -37,-1.9 -36,-0.1 1,-0.2 -1,-0.0 0.542 115.9 54.2 -75.4 -8.1 63.4 -359.7 -155.8 40 78 A E T 3 S- 0 0 141 -38,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.116 120.2-103.4-113.2 19.1 65.4 -357.6 -153.3 41 79 A G S < S+ 0 0 62 -3,-1.2 2,-0.4 1,-0.2 -2,-0.1 0.292 77.4 132.5 85.7 -9.3 68.6 -357.5 -155.3 42 80 A I - 0 0 47 -5,-0.1 -4,-0.7 1,-0.0 2,-0.5 -0.629 40.4-157.9 -80.9 129.4 70.7 -360.0 -153.4 43 81 A T E -C 37 0B 40 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.936 3.5-158.4-119.2 126.3 72.4 -362.6 -155.6 44 82 A G E -C 36 0B 0 -8,-2.8 -8,-2.7 -2,-0.5 2,-0.4 -0.705 2.8-155.4-102.5 152.2 73.5 -366.1 -154.6 45 83 A Y E +C 35 0B 24 -2,-0.3 2,-0.3 62,-0.2 -10,-0.2 -0.975 16.7 164.4-130.0 140.7 76.2 -368.3 -156.1 46 84 A G E -C 34 0B 0 -12,-1.8 -12,-2.6 -2,-0.4 2,-0.4 -0.904 29.9-122.5-142.9 169.9 76.6 -372.1 -156.1 47 85 A E E -C 33 0B 0 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.988 18.6-168.6-120.7 126.2 78.4 -375.0 -157.8 48 86 A A E -C 32 0B 0 -16,-2.6 -16,-1.0 -2,-0.4 226,-0.1 -0.923 30.2-114.6-106.5 137.2 76.6 -378.0 -159.3 49 87 A H - 0 0 30 224,-1.9 -18,-0.1 -2,-0.4 55,-0.1 -0.520 16.9-139.3 -71.2 133.9 78.7 -381.0 -160.3 50 88 A P > - 0 0 8 0, 0.0 3,-1.5 0, 0.0 7,-0.4 0.693 20.1-143.8 -70.2 -21.5 78.6 -381.6 -164.2 51 89 A G T 3 - 0 0 0 1,-0.3 416,-0.3 415,-0.1 417,-0.1 0.823 62.5 -65.5 62.5 35.5 78.3 -385.4 -163.9 52 90 A R T 3 S+ 0 0 86 414,-0.2 -1,-0.3 -22,-0.1 414,-0.1 0.467 138.7 66.4 62.6 5.6 80.5 -386.0 -166.9 53 91 A S X> + 0 0 1 -3,-1.5 4,-1.1 1,-0.1 3,-1.0 -0.564 57.6 173.7-151.1 79.6 77.8 -384.3 -169.0 54 92 A P H 3> S+ 0 0 23 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.740 77.8 61.7 -64.6 -26.2 77.5 -380.6 -168.1 55 93 A G H 3> S+ 0 0 33 1,-0.2 4,-1.9 2,-0.2 377,-0.1 0.805 101.8 53.1 -68.1 -31.4 75.0 -379.9 -170.9 56 94 A A H <> S+ 0 0 0 -3,-1.0 4,-2.1 -6,-0.2 -1,-0.2 0.889 109.7 44.7 -71.6 -43.7 72.5 -382.3 -169.4 57 95 A I H X S+ 0 0 0 -4,-1.1 4,-2.4 -7,-0.4 -2,-0.2 0.904 113.6 51.6 -69.0 -41.3 72.5 -380.8 -165.9 58 96 A T H X S+ 0 0 20 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.925 111.8 47.2 -55.5 -49.2 72.3 -377.2 -167.4 59 97 A S H X S+ 0 0 20 -4,-1.9 4,-2.3 1,-0.2 5,-0.3 0.875 111.1 51.9 -60.1 -41.5 69.3 -378.4 -169.5 60 98 A L H X>S+ 0 0 0 -4,-2.1 5,-2.3 2,-0.2 4,-1.4 0.871 112.3 45.7 -64.8 -40.8 67.7 -380.0 -166.4 61 99 A I H <>S+ 0 0 0 -4,-2.4 5,-3.1 3,-0.2 -2,-0.2 0.966 117.2 42.1 -65.8 -53.8 68.0 -376.8 -164.4 62 100 A H H <5S+ 0 0 71 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.860 123.6 34.2 -66.9 -39.8 66.7 -374.4 -167.1 63 101 A N H <5S+ 0 0 64 -4,-2.3 -1,-0.2 -5,-0.2 -3,-0.2 0.794 136.3 5.4 -86.7 -29.9 63.8 -376.5 -168.4 64 102 A T T X5S+ 0 0 26 -4,-1.4 4,-0.9 -5,-0.3 -3,-0.2 0.782 122.9 45.2-124.3 -54.0 62.6 -378.3 -165.2 65 103 A I T 4> -A 2 0A 130 -71,-0.2 3,-1.6 1,-0.1 -71,-0.3 -0.604 34.2-133.5 -69.3 127.9 60.6 -367.4 -150.8 74 112 A A T 3 S+ 0 0 0 -73,-2.4 39,-0.2 -2,-0.3 -72,-0.1 0.523 101.0 56.6 -71.7 -8.9 64.4 -367.5 -151.1 75 113 A T T 3 S+ 0 0 54 -74,-0.4 2,-1.8 1,-0.1 3,-0.3 0.622 84.1 89.5 -91.3 -17.3 65.1 -368.4 -147.5 76 114 A D <> + 0 0 69 -3,-1.6 4,-1.2 1,-0.2 -1,-0.1 -0.545 41.8 147.0 -81.6 75.4 62.9 -371.5 -147.7 77 115 A C H > + 0 0 3 -2,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.757 69.7 58.0 -82.3 -26.1 65.6 -374.0 -148.9 78 116 A V H > S+ 0 0 76 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.915 111.3 42.4 -65.5 -45.1 64.0 -376.9 -147.0 79 117 A G H > S+ 0 0 15 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.808 112.7 53.9 -69.7 -33.2 60.8 -376.3 -149.0 80 118 A A H X S+ 0 0 0 -4,-1.2 4,-1.3 2,-0.2 -2,-0.2 0.876 109.5 47.6 -67.1 -39.6 62.9 -375.8 -152.2 81 119 A W H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.857 108.7 56.8 -67.8 -36.7 64.6 -379.2 -151.6 82 120 A Q H X S+ 0 0 65 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.845 103.0 51.6 -63.6 -40.2 61.2 -380.8 -151.0 83 121 A R H X S+ 0 0 106 -4,-1.6 4,-2.0 2,-0.2 5,-0.2 0.899 113.5 45.2 -64.1 -41.2 59.7 -379.7 -154.3 84 122 A V H X>S+ 0 0 0 -4,-1.3 4,-2.1 2,-0.2 5,-1.8 0.848 111.3 55.3 -69.1 -35.0 62.8 -381.2 -156.1 85 123 A H H <>S+ 0 0 27 -4,-2.1 5,-2.3 3,-0.2 6,-0.2 0.928 115.4 35.8 -62.7 -46.6 62.4 -384.3 -153.8 86 124 A R H <5S+ 0 0 114 -4,-2.5 -2,-0.2 3,-0.2 5,-0.2 0.781 124.8 40.6 -81.8 -26.6 58.8 -385.0 -154.8 87 125 A M H <5S+ 0 0 39 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.746 135.6 6.3 -90.4 -26.8 59.1 -383.9 -158.5 88 126 A Q T <>S+ 0 0 1 -4,-2.1 7,-0.9 -5,-0.2 5,-0.5 0.718 126.1 44.5-125.3 -42.5 62.5 -385.4 -159.3 89 127 A L T - 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