==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 22-MAR-07 2P8C . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS ATCC 14579; . AUTHOR A.A.FEDOROV,L.SONG,E.V.FEDOROV,J.A.GERLT,S.C.ALMO . 370 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 10.5 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 24 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 30.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.4 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 1 1 1 2 1 2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 2 1 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 PARALLEL BRIDGES PER LADDER . 2 1 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 1 0 0 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 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 30 0, 0.0 2,-0.3 0, 0.0 79,-0.2 0.000 360.0 360.0 360.0 126.5 -28.7 43.5 -7.9 2 2 A K - 0 0 109 76,-0.2 37,-2.4 77,-0.1 2,-0.4 -0.993 360.0-110.8-138.5 144.1 -25.2 44.7 -8.7 3 3 A I E +A 38 0A 2 74,-2.3 73,-2.2 71,-0.4 35,-0.3 -0.581 34.2 174.8 -72.0 123.6 -22.2 45.7 -6.6 4 4 A T E - 0 0 57 33,-2.3 2,-0.3 -2,-0.4 34,-0.2 0.707 61.1 -4.2-103.6 -27.4 -21.7 49.5 -7.1 5 5 A A E -A 37 0A 0 32,-1.2 32,-3.2 364,-0.2 2,-0.5 -0.969 51.5-148.3-165.9 150.8 -18.8 50.1 -4.7 6 6 A I E -AB 36 368A 0 362,-2.3 362,-2.3 -2,-0.3 2,-0.4 -0.966 13.0-156.1-129.3 115.0 -16.6 48.5 -2.0 7 7 A H E -AB 35 367A 22 28,-3.2 28,-2.6 -2,-0.5 2,-0.5 -0.737 8.9-157.3 -89.0 137.0 -15.2 50.4 0.9 8 8 A L E -AB 34 366A 0 358,-2.9 358,-2.0 -2,-0.4 2,-0.5 -0.965 8.0-171.8-118.4 129.7 -12.1 49.1 2.5 9 9 A Y E -AB 33 365A 5 24,-2.4 24,-2.9 -2,-0.5 2,-0.9 -0.977 13.6-155.5-125.2 121.6 -11.1 49.9 6.1 10 10 A A E +AB 32 364A 0 354,-3.0 353,-3.4 -2,-0.5 354,-1.2 -0.838 35.0 163.8 -95.5 106.0 -7.8 49.0 7.7 11 11 A I E -AB 31 362A 0 20,-2.9 20,-2.7 -2,-0.9 2,-0.4 -0.654 34.8-137.5-118.8 174.6 -8.6 48.9 11.4 12 12 A R E -A 30 0A 88 349,-1.1 -2,-0.0 18,-0.3 20,-0.0 -0.975 12.7-148.5-137.1 119.0 -7.1 47.5 14.7 13 13 A L E -A 29 0A 0 16,-2.7 16,-3.0 -2,-0.4 2,-0.2 -0.792 21.5-133.7 -90.5 114.4 -9.3 45.8 17.3 14 14 A P E -A 28 0A 34 0, 0.0 314,-2.5 0, 0.0 315,-0.7 -0.495 14.3-140.3 -72.7 131.1 -7.9 46.4 20.8 15 15 A L E -D 327 0B 18 12,-1.5 312,-0.2 312,-0.3 311,-0.0 -0.672 8.1-142.2 -90.4 144.1 -7.6 43.4 23.1 16 16 A R E S+ 0 0 138 310,-2.7 -1,-0.1 -2,-0.3 311,-0.1 0.914 91.6 14.5 -68.5 -42.1 -8.4 43.7 26.8 17 17 A N E S- 0 0 112 309,-0.4 -1,-0.2 -3,-0.1 9,-0.0 -0.945 98.1 -88.3-132.1 152.3 -5.5 41.4 27.6 18 18 A P E - 0 0 82 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.326 37.0-138.3 -60.3 138.8 -2.5 40.2 25.6 19 19 A F E -A 26 0A 3 7,-2.8 7,-2.9 9,-0.1 2,-0.5 -0.906 24.1-169.7-101.1 121.6 -3.3 37.1 23.5 20 20 A V E +A 25 0A 42 -2,-0.6 119,-2.3 5,-0.2 2,-0.3 -0.948 13.6 160.1-123.5 119.8 -0.3 34.7 23.7 21 21 A I E > -A 24 0A 5 3,-2.7 3,-1.6 -2,-0.5 144,-0.1 -0.796 54.4 -85.1-127.1 170.8 0.2 31.5 21.6 22 22 A S T 3 S+ 0 0 36 142,-0.5 171,-0.1 1,-0.3 143,-0.1 0.787 123.4 31.1 -44.6 -43.0 3.2 29.4 20.7 23 23 A Y T 3 S+ 0 0 51 1,-0.2 2,-0.3 170,-0.1 -1,-0.3 0.296 125.5 2.9-106.3 11.5 4.3 31.4 17.6 24 24 A G E < -A 21 0A 23 -3,-1.6 -3,-2.7 2,-0.0 2,-0.4 -0.947 52.9-129.1 176.5 161.6 3.3 34.9 18.6 25 25 A S E -A 20 0A 79 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.952 22.3-157.5-125.3 144.2 1.9 37.4 21.1 26 26 A Y E +A 19 0A 37 -7,-2.9 -7,-2.8 -2,-0.4 3,-0.1 -0.984 25.1 174.8-132.2 134.4 -0.9 40.0 20.4 27 27 A S E S- 0 0 93 -2,-0.4 -12,-1.5 1,-0.4 2,-0.3 0.609 85.4 -1.1-101.5 -24.1 -1.8 43.3 22.0 28 28 A D E S-A 14 0A 38 -14,-0.2 -1,-0.4 -9,-0.1 -9,-0.1 -0.946 74.3-115.9-156.2 167.5 -4.5 44.1 19.4 29 29 A M E -A 13 0A 0 -16,-3.0 -16,-2.7 -2,-0.3 2,-0.2 -0.920 20.8-142.3-121.2 109.9 -5.8 42.4 16.2 30 30 A P E +A 12 0A 31 0, 0.0 2,-0.3 0, 0.0 20,-0.3 -0.461 30.4 177.7 -66.0 134.3 -5.3 44.2 12.8 31 31 A S E -A 11 0A 0 -20,-2.7 -20,-2.9 -2,-0.2 2,-0.5 -0.985 28.3-139.5-142.7 151.2 -8.4 43.6 10.7 32 32 A I E -AC 10 48A 0 16,-2.0 16,-2.3 -2,-0.3 2,-0.4 -0.954 20.9-158.0-112.1 122.4 -9.6 44.7 7.2 33 33 A I E -AC 9 47A 0 -24,-2.9 -24,-2.4 -2,-0.5 2,-0.5 -0.822 0.9-154.1-102.9 139.8 -13.3 45.5 7.0 34 34 A V E -AC 8 46A 0 12,-2.7 12,-2.3 -2,-0.4 2,-0.6 -0.945 6.5-168.3-114.3 129.2 -15.3 45.5 3.8 35 35 A K E -AC 7 45A 19 -28,-2.6 -28,-3.2 -2,-0.5 2,-0.5 -0.939 13.5-164.7-116.9 104.5 -18.4 47.6 3.1 36 36 A M E -AC 6 44A 0 8,-3.0 8,-2.4 -2,-0.6 2,-0.3 -0.808 3.0-164.5 -95.3 122.6 -20.1 46.3 -0.0 37 37 A E E -AC 5 43A 46 -32,-3.2 -33,-2.3 -2,-0.5 -32,-1.2 -0.804 2.4-160.5-107.4 149.5 -22.7 48.6 -1.6 38 38 A T E > -A 3 0A 8 4,-0.9 3,-2.1 -2,-0.3 -35,-0.2 -0.865 33.4-112.0-127.2 161.1 -25.3 47.6 -4.2 39 39 A D T 3 S+ 0 0 80 -37,-2.4 -36,-0.1 -2,-0.3 -1,-0.1 0.763 117.9 58.3 -61.1 -24.1 -27.5 49.4 -6.8 40 40 A E T 3 S- 0 0 88 -38,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.393 118.6-110.9 -88.0 4.6 -30.5 48.4 -4.7 41 41 A G S < S+ 0 0 55 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.475 70.7 140.9 82.7 0.5 -29.1 50.2 -1.6 42 42 A I - 0 0 44 -5,-0.0 -4,-0.9 1,-0.0 2,-0.4 -0.612 37.4-153.5 -79.1 136.8 -28.4 47.1 0.3 43 43 A I E -C 37 0A 55 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.2 -0.931 10.1-170.3-116.1 134.6 -25.2 47.2 2.3 44 44 A G E -C 36 0A 0 -8,-2.4 -8,-3.0 -2,-0.4 2,-0.4 -0.941 8.8-148.7-124.5 145.7 -23.1 44.2 3.4 45 45 A Y E +C 35 0A 18 -2,-0.4 2,-0.3 60,-0.2 -10,-0.2 -0.922 16.8 174.3-116.3 139.3 -20.1 43.9 5.7 46 46 A G E -C 34 0A 0 -12,-2.3 -12,-2.7 -2,-0.4 2,-0.3 -0.863 10.8-155.1-133.6 167.4 -17.2 41.5 5.5 47 47 A E E -C 33 0A 0 -2,-0.3 2,-0.4 54,-0.3 -14,-0.2 -0.999 9.8-164.7-150.6 146.3 -14.0 41.1 7.5 48 48 A G E -C 32 0A 1 -16,-2.3 -16,-2.0 -2,-0.3 2,-0.8 -0.928 3.5-176.1-135.0 108.8 -10.5 39.7 7.0 49 49 A V - 0 0 0 -2,-0.4 2,-0.3 -18,-0.2 -18,-0.2 -0.902 22.8-150.8-104.5 105.3 -8.2 39.0 10.0 50 50 A A - 0 0 13 -2,-0.8 2,-0.7 -20,-0.3 9,-0.2 -0.592 14.0-163.3 -83.5 133.4 -4.9 37.9 8.6 51 51 A D >>> - 0 0 0 -2,-0.3 4,-2.1 1,-0.2 3,-1.8 -0.922 5.8-162.2-113.3 101.8 -2.6 35.5 10.4 52 52 A D H 3>5S+ 0 0 90 -2,-0.7 4,-1.3 1,-0.3 -1,-0.2 0.858 88.2 56.9 -48.6 -43.5 0.8 35.8 8.7 53 53 A H H 345S+ 0 0 108 1,-0.2 -1,-0.3 2,-0.1 -3,-0.0 0.644 115.2 35.1 -66.6 -17.9 2.0 32.6 10.2 54 54 A V H <45S+ 0 0 16 -3,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.843 131.3 14.5-106.3 -46.9 -0.9 30.6 8.8 55 55 A T H <5S- 0 0 26 -4,-2.1 41,-0.3 2,-0.2 -3,-0.2 0.430 93.6-112.6-114.8 0.6 -1.9 31.8 5.4 56 56 A G S < - 0 0 25 -2,-0.4 4,-2.5 -7,-0.1 5,-0.2 -0.761 36.4-104.1-121.8 170.2 -0.7 40.3 6.4 59 59 A W H > S+ 0 0 28 -2,-0.3 4,-1.7 1,-0.2 -1,-0.1 0.957 122.7 38.8 -55.6 -54.3 -2.9 43.3 7.4 60 60 A E H > S+ 0 0 99 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.890 115.1 51.4 -67.7 -41.1 -1.3 45.5 4.8 61 61 A S H > S+ 0 0 45 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.875 109.6 51.5 -66.1 -34.2 -1.0 42.9 2.0 62 62 A T H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.915 107.0 52.7 -67.8 -42.3 -4.7 42.0 2.5 63 63 A F H X S+ 0 0 4 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.946 115.9 40.5 -57.1 -49.1 -5.8 45.6 2.1 64 64 A H H X>S+ 0 0 83 -4,-1.9 4,-2.7 2,-0.2 5,-0.7 0.819 110.9 54.9 -72.4 -33.1 -3.9 46.0 -1.1 65 65 A T H X>S+ 0 0 25 -4,-2.3 5,-2.6 -5,-0.2 4,-1.2 0.914 113.8 44.7 -66.1 -39.1 -4.8 42.6 -2.6 66 66 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 3,-0.2 -2,-0.2 0.946 117.7 43.8 -66.8 -48.3 -8.4 43.6 -2.0 67 67 A K H <5S+ 0 0 56 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.926 128.8 21.3 -64.0 -51.2 -8.0 47.1 -3.4 68 68 A H H <5S+ 0 0 116 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.812 133.8 26.7 -91.9 -33.5 -5.9 46.4 -6.5 69 69 A T T <>4 S+ 0 0 60 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.905 103.0 46.6 -50.4 -46.0 -12.0 45.9 -9.2 73 73 A A G 34 S+ 0 0 50 -4,-0.4 -2,-0.2 -3,-0.3 -3,-0.1 0.597 105.3 64.0 -73.3 -9.5 -13.4 42.9 -11.1 74 74 A L G X4 S+ 0 0 2 -3,-1.6 3,-2.3 -4,-0.4 -71,-0.4 0.713 71.3 106.6 -87.2 -22.7 -16.3 42.6 -8.7 75 75 A I T << S+ 0 0 43 -4,-1.0 -71,-0.2 -3,-0.8 3,-0.1 -0.405 88.0 21.9 -60.1 123.9 -18.0 45.9 -9.5 76 76 A G T 3 S+ 0 0 24 -73,-2.2 -1,-0.3 1,-0.4 -72,-0.1 0.107 97.4 118.8 105.3 -21.6 -21.1 45.1 -11.5 77 77 A Q S < S- 0 0 44 -3,-2.3 -74,-2.3 -75,-0.1 -1,-0.4 -0.366 70.7-109.8 -78.1 157.9 -21.4 41.5 -10.3 78 78 A N > - 0 0 44 -76,-0.2 3,-1.8 1,-0.1 7,-0.2 -0.791 18.8-145.7 -89.6 121.0 -24.4 40.1 -8.4 79 79 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.1 0, 0.0 32,-0.1 0.762 96.2 62.9 -56.3 -27.8 -23.4 39.3 -4.8 80 80 A M T 3 S+ 0 0 60 1,-0.2 2,-2.0 -79,-0.2 3,-0.3 0.679 80.5 81.6 -75.0 -17.4 -25.8 36.4 -4.7 81 81 A N <> + 0 0 81 -3,-1.8 4,-2.6 1,-0.2 -1,-0.2 -0.487 57.2 158.2 -86.7 68.6 -23.9 34.5 -7.5 82 82 A I H > + 0 0 15 -2,-2.0 4,-2.5 2,-0.2 5,-0.2 0.843 65.5 53.9 -62.7 -40.8 -21.4 33.3 -4.9 83 83 A E H > S+ 0 0 102 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.947 113.6 45.1 -60.4 -45.8 -20.1 30.2 -6.9 84 84 A K H > S+ 0 0 97 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.931 111.6 51.1 -63.1 -48.3 -19.4 32.6 -9.8 85 85 A I H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.910 111.3 48.3 -57.9 -43.0 -17.7 35.3 -7.6 86 86 A H H X S+ 0 0 17 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.888 110.6 51.1 -66.0 -37.2 -15.5 32.7 -6.0 87 87 A D H X S+ 0 0 90 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.926 110.4 49.5 -65.3 -42.9 -14.5 31.3 -9.4 88 88 A M H X S+ 0 0 43 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.921 112.6 47.0 -61.4 -44.4 -13.7 34.8 -10.6 89 89 A M H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.901 113.1 49.1 -65.5 -39.3 -11.5 35.5 -7.5 90 90 A D H < S+ 0 0 85 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.839 109.9 50.1 -69.8 -33.7 -9.8 32.1 -7.8 91 91 A N H < S+ 0 0 123 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.719 113.5 49.1 -75.0 -19.5 -9.0 32.7 -11.5 92 92 A T H < S+ 0 0 70 -4,-1.1 2,-0.3 1,-0.3 -2,-0.2 0.858 127.5 1.4 -85.5 -41.3 -7.6 36.1 -10.6 93 93 A I < - 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