==== 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 2P8B . 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 . 369 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14562.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 71.3 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 10.6 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 . 25 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 30.9 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 3 1 0 1 0 2 2 2 0 2 0 1 0 0 1 0 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 44 0, 0.0 2,-0.4 0, 0.0 79,-0.1 0.000 360.0 360.0 360.0 144.0 -28.3 43.1 -57.0 2 2 A K - 0 0 120 76,-0.1 37,-2.5 77,-0.1 2,-0.5 -0.998 360.0-120.0-140.0 140.8 -24.9 44.7 -57.5 3 3 A I E +A 38 0A 2 74,-2.1 73,-2.6 71,-0.4 35,-0.3 -0.653 31.0 175.6 -76.7 123.9 -22.0 45.6 -55.3 4 4 A T E - 0 0 58 33,-2.2 2,-0.3 -2,-0.5 34,-0.2 0.723 59.9 -2.3-102.5 -27.6 -21.4 49.4 -55.6 5 5 A A E -A 37 0A 0 32,-1.3 32,-3.2 364,-0.2 2,-0.4 -0.981 50.6-150.0-164.3 151.4 -18.7 50.0 -53.1 6 6 A I E -AB 36 368A 0 362,-2.2 362,-2.3 -2,-0.3 2,-0.4 -0.949 13.1-154.8-131.7 112.8 -16.5 48.4 -50.5 7 7 A H E -AB 35 367A 18 28,-3.1 28,-2.1 -2,-0.4 2,-0.5 -0.696 9.1-158.5 -85.4 134.4 -15.2 50.3 -47.5 8 8 A L E -AB 34 366A 0 358,-3.2 358,-1.9 -2,-0.4 2,-0.5 -0.965 8.0-173.1-117.7 124.4 -12.0 49.0 -45.9 9 9 A Y E -AB 33 365A 7 24,-2.5 24,-2.9 -2,-0.5 2,-0.9 -0.961 14.1-155.6-121.2 119.8 -11.1 49.8 -42.3 10 10 A A E +AB 32 364A 0 354,-3.1 353,-3.7 -2,-0.5 354,-1.1 -0.814 34.1 166.5 -92.9 105.3 -7.8 48.9 -40.7 11 11 A I E -AB 31 362A 0 20,-2.7 20,-2.5 -2,-0.9 2,-0.4 -0.646 33.4-139.4-116.5 172.5 -8.6 48.8 -37.0 12 12 A R E -A 30 0A 87 349,-1.2 -2,-0.0 18,-0.3 20,-0.0 -0.968 14.2-147.3-135.3 117.3 -7.0 47.6 -33.8 13 13 A L E -A 29 0A 0 16,-2.6 16,-3.1 -2,-0.4 2,-0.3 -0.744 21.6-128.1 -87.4 123.6 -9.1 45.9 -31.2 14 14 A P E -A 28 0A 31 0, 0.0 314,-2.0 0, 0.0 315,-0.7 -0.518 17.6-145.0 -74.9 133.2 -7.9 46.5 -27.6 15 15 A L E -D 327 0B 19 12,-0.8 312,-0.2 -2,-0.3 311,-0.0 -0.802 12.1-142.0-100.0 139.0 -7.3 43.6 -25.3 16 16 A R E S+ 0 0 136 310,-2.3 -1,-0.1 -2,-0.4 311,-0.1 0.926 94.0 6.3 -60.8 -43.6 -8.0 43.7 -21.6 17 17 A N E S- 0 0 116 309,-0.4 -1,-0.2 -3,-0.1 9,-0.1 -0.968 97.0 -88.9-137.6 150.6 -4.9 41.5 -21.1 18 18 A P E - 0 0 75 0, 0.0 2,-0.7 0, 0.0 9,-0.2 -0.356 38.5-130.5 -62.1 139.6 -2.2 40.4 -23.6 19 19 A F E -A 26 0A 23 7,-2.3 7,-2.8 9,-0.1 2,-0.5 -0.842 29.0-167.5 -93.5 117.6 -3.1 37.1 -25.3 20 20 A V E +A 25 0A 41 -2,-0.7 119,-2.4 5,-0.2 2,-0.2 -0.923 15.3 157.7-116.4 124.5 -0.1 34.8 -25.0 21 21 A I E > -A 24 0A 9 3,-2.9 3,-1.0 -2,-0.5 144,-0.1 -0.753 56.0 -81.9-130.7 179.2 0.4 31.5 -26.8 22 22 A S T 3 S+ 0 0 31 142,-0.5 171,-0.1 1,-0.2 143,-0.1 0.846 124.6 36.6 -51.2 -43.6 3.3 29.3 -27.9 23 23 A Y T 3 S- 0 0 52 1,-0.2 2,-0.3 170,-0.0 -1,-0.2 0.455 125.2 -16.4 -95.6 0.6 4.3 31.3 -31.0 24 24 A G E < -A 21 0A 21 -3,-1.0 -3,-2.9 2,-0.0 2,-0.4 -0.974 51.7-113.7 174.7 169.9 3.6 34.8 -29.9 25 25 A S E -A 20 0A 78 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.981 23.8-155.6-125.6 135.2 2.1 37.4 -27.6 26 26 A Y E -A 19 0A 39 -7,-2.8 -7,-2.3 -2,-0.4 3,-0.1 -0.956 15.5-176.2-117.6 122.9 -0.6 39.9 -28.6 27 27 A S E S- 0 0 92 -2,-0.5 -12,-0.8 -9,-0.2 2,-0.3 0.728 81.4 -12.2 -83.6 -25.8 -1.1 43.2 -26.9 28 28 A D E S-A 14 0A 31 -14,-0.2 -1,-0.2 -9,-0.1 -9,-0.1 -0.914 76.1-103.1-158.9 177.7 -4.1 43.9 -29.1 29 29 A M E -A 13 0A 10 -16,-3.1 -16,-2.6 -2,-0.3 2,-0.1 -0.855 22.9-151.6-124.0 101.7 -5.7 42.5 -32.2 30 30 A P E +A 12 0A 25 0, 0.0 2,-0.3 0, 0.0 -18,-0.3 -0.453 26.4 175.9 -66.0 135.6 -5.3 44.2 -35.6 31 31 A S E -A 11 0A 0 -20,-2.5 -20,-2.7 18,-0.1 2,-0.5 -0.967 29.3-134.6-142.6 155.1 -8.3 43.6 -37.8 32 32 A I E -AC 10 48A 0 16,-2.1 16,-2.7 -2,-0.3 2,-0.4 -0.962 22.2-156.7-114.0 123.2 -9.6 44.6 -41.3 33 33 A I E -AC 9 47A 0 -24,-2.9 -24,-2.5 -2,-0.5 2,-0.5 -0.818 0.9-155.5-102.8 138.9 -13.3 45.5 -41.5 34 34 A V E -AC 8 46A 0 12,-2.8 12,-2.6 -2,-0.4 2,-0.6 -0.944 8.0-171.7-114.8 130.0 -15.3 45.4 -44.7 35 35 A K E -AC 7 45A 22 -28,-2.1 -28,-3.1 -2,-0.5 2,-0.5 -0.949 14.6-162.8-121.0 105.3 -18.4 47.5 -45.3 36 36 A M E -AC 6 44A 0 8,-3.4 8,-2.2 -2,-0.6 2,-0.3 -0.802 2.7-163.6 -95.5 124.3 -20.1 46.3 -48.5 37 37 A E E -AC 5 43A 49 -32,-3.2 -33,-2.2 -2,-0.5 -32,-1.3 -0.806 4.2-160.2-107.0 148.8 -22.6 48.6 -50.2 38 38 A T E > -A 3 0A 8 4,-0.5 3,-2.2 -2,-0.3 -35,-0.2 -0.861 34.7-111.0-126.7 161.5 -25.1 47.5 -52.9 39 39 A D T 3 S+ 0 0 90 -37,-2.5 -36,-0.1 -2,-0.3 -1,-0.0 0.615 119.3 57.5 -63.1 -11.9 -27.2 49.2 -55.5 40 40 A E T 3 S- 0 0 82 -38,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.403 116.2-112.8 -99.6 0.1 -30.2 48.3 -53.4 41 41 A G S < S+ 0 0 56 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.383 71.9 137.2 85.8 -6.3 -29.0 50.1 -50.3 42 42 A I - 0 0 41 -5,-0.0 -4,-0.5 1,-0.0 2,-0.3 -0.632 39.6-155.9 -77.3 127.5 -28.4 46.8 -48.3 43 43 A I E -C 37 0A 44 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.794 8.4-166.0-106.5 148.3 -25.1 47.0 -46.4 44 44 A G E -C 36 0A 0 -8,-2.2 -8,-3.4 -2,-0.3 2,-0.4 -0.983 8.1-146.8-134.1 145.0 -23.0 44.1 -45.3 45 45 A Y E +C 35 0A 25 -2,-0.4 2,-0.3 60,-0.2 -10,-0.2 -0.920 18.6 173.9-114.2 138.9 -20.1 43.9 -42.8 46 46 A G E -C 34 0A 0 -12,-2.6 -12,-2.8 -2,-0.4 2,-0.3 -0.848 11.5-154.2-133.0 169.0 -17.2 41.5 -43.0 47 47 A E E -C 33 0A 0 54,-0.3 2,-0.5 -2,-0.3 -14,-0.2 -0.994 9.4-165.2-152.0 142.3 -14.0 41.0 -41.1 48 48 A G E -C 32 0A 1 -16,-2.7 -16,-2.1 -2,-0.3 2,-0.8 -0.943 5.2-177.2-130.5 108.4 -10.5 39.7 -41.6 49 49 A V - 0 0 0 -2,-0.5 2,-0.3 -18,-0.2 -18,-0.1 -0.889 20.1-155.6-105.8 100.7 -8.3 39.0 -38.6 50 50 A A - 0 0 11 -2,-0.8 2,-0.6 -20,-0.2 9,-0.2 -0.567 12.3-162.5 -82.1 138.1 -5.0 37.9 -40.0 51 51 A D >>> - 0 0 13 -2,-0.3 3,-2.2 218,-0.1 4,-1.9 -0.927 6.2-159.2-120.0 102.1 -2.6 35.7 -38.0 52 52 A D H 3>5S+ 0 0 93 -2,-0.6 4,-0.8 1,-0.3 -1,-0.1 0.788 89.8 56.1 -46.7 -37.4 0.8 35.9 -39.7 53 53 A H H 345S+ 0 0 105 1,-0.1 -1,-0.3 2,-0.1 5,-0.1 0.573 114.0 36.7 -77.6 -11.1 1.9 32.6 -38.1 54 54 A V H <45S+ 0 0 15 -3,-2.2 -2,-0.2 3,-0.2 -1,-0.1 0.809 132.6 10.7-109.8 -45.0 -0.9 30.6 -39.5 55 55 A T H <5S- 0 0 30 -4,-1.9 41,-0.2 2,-0.2 -3,-0.2 0.376 93.1-113.3-120.3 2.5 -1.8 31.7 -43.0 56 56 A G S < - 0 0 23 -2,-0.4 4,-2.5 -7,-0.1 5,-0.2 -0.770 35.2-101.9-123.0 170.6 -0.8 40.2 -42.0 59 59 A W H > S+ 0 0 25 -2,-0.3 4,-1.7 1,-0.2 -1,-0.1 0.962 122.7 36.1 -53.9 -57.8 -2.9 43.2 -41.0 60 60 A E H > S+ 0 0 96 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.908 115.6 53.8 -66.5 -42.3 -1.4 45.4 -43.6 61 61 A S H > S+ 0 0 46 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.884 109.7 49.3 -61.3 -37.0 -1.0 42.8 -46.3 62 62 A T H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.899 107.2 54.3 -69.0 -40.5 -4.7 41.9 -46.0 63 63 A F H X S+ 0 0 2 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.952 114.9 40.6 -57.3 -49.5 -5.8 45.5 -46.3 64 64 A H H X>S+ 0 0 83 -4,-2.2 4,-2.8 2,-0.2 5,-0.7 0.827 109.7 56.9 -71.1 -34.0 -3.9 45.9 -49.5 65 65 A T H X>S+ 0 0 23 -4,-2.2 5,-2.6 -5,-0.2 4,-1.5 0.930 113.2 43.3 -62.6 -41.6 -4.8 42.5 -51.0 66 66 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 3,-0.2 -2,-0.2 0.952 117.8 44.5 -66.9 -49.2 -8.5 43.6 -50.5 67 67 A K H <5S+ 0 0 58 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.923 127.8 22.8 -62.6 -50.3 -8.0 47.1 -51.9 68 68 A H H <5S+ 0 0 112 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.775 134.5 23.1 -92.1 -29.5 -5.8 46.4 -54.9 69 69 A T T X>4 S+ 0 0 61 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.925 106.6 43.6 -48.1 -51.1 -11.8 45.8 -57.8 73 73 A A H 3< S+ 0 0 45 -4,-0.5 -2,-0.2 -3,-0.3 -3,-0.1 0.725 108.1 61.7 -67.2 -22.5 -13.2 42.8 -59.6 74 74 A L H X< S+ 0 0 2 -3,-0.9 3,-2.5 -4,-0.8 -71,-0.4 0.747 75.1 105.8 -77.0 -25.8 -16.0 42.4 -57.1 75 75 A I T << S+ 0 0 42 -4,-1.4 -71,-0.2 -3,-0.8 3,-0.1 -0.364 89.1 19.3 -57.7 126.2 -17.6 45.8 -58.0 76 76 A G T 3 S+ 0 0 30 -73,-2.6 -1,-0.3 1,-0.4 2,-0.1 0.216 99.3 121.0 97.3 -15.5 -20.7 45.1 -60.0 77 77 A Q < - 0 0 62 -3,-2.5 -74,-2.1 -75,-0.1 -1,-0.4 -0.430 68.7-110.3 -81.7 157.6 -21.0 41.5 -58.9 78 78 A N > - 0 0 31 -76,-0.2 3,-1.4 1,-0.1 7,-0.2 -0.791 14.8-153.1 -91.7 118.4 -24.0 40.1 -57.0 79 79 A P T 3 S+ 0 0 0 0, 0.0 32,-0.1 0, 0.0 -1,-0.1 0.716 91.8 68.8 -60.5 -21.3 -23.3 39.2 -53.4 80 80 A M T 3 S+ 0 0 50 1,-0.2 2,-1.6 -79,-0.1 3,-0.2 0.779 83.6 72.3 -70.1 -28.8 -26.0 36.6 -53.5 81 81 A N <> + 0 0 94 -3,-1.4 4,-2.5 1,-0.2 -1,-0.2 -0.583 58.9 163.6 -90.4 77.1 -24.0 34.4 -55.9 82 82 A I H > S+ 0 0 16 -2,-1.6 4,-2.4 2,-0.2 5,-0.2 0.842 70.8 54.7 -64.5 -38.4 -21.5 33.2 -53.3 83 83 A E H > S+ 0 0 104 -3,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.944 113.2 44.9 -60.9 -45.0 -20.2 30.2 -55.4 84 84 A K H > S+ 0 0 109 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.915 110.4 53.2 -64.3 -45.4 -19.4 32.6 -58.2 85 85 A I H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.904 111.3 46.7 -57.3 -43.8 -17.9 35.3 -55.9 86 86 A H H X S+ 0 0 11 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.860 109.8 52.8 -68.4 -34.6 -15.5 32.6 -54.5 87 87 A D H X S+ 0 0 72 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.906 110.5 48.7 -67.2 -39.5 -14.6 31.4 -58.0 88 88 A M H X S+ 0 0 33 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.931 113.4 45.8 -65.5 -45.2 -13.7 34.9 -59.1 89 89 A M H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.915 114.1 48.9 -64.9 -41.3 -11.6 35.5 -56.0 90 90 A D H < S+ 0 0 81 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.865 110.1 50.7 -66.4 -36.8 -9.9 32.1 -56.4 91 91 A N H < S+ 0 0 125 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.773 112.7 48.8 -70.1 -26.5 -9.2 32.8 -60.1 92 92 A T H < S+ 0 0 69 -4,-1.4 2,-0.3 1,-0.3 -2,-0.2 0.881 128.2 0.5 -79.6 -43.1 -7.7 36.1 -59.1 93 93 A I < - 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