==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 25-APR-13 4KEM . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: AZOSPIRILLUM SP. B510; . AUTHOR M.W.VETTING,D.WICHELECKI,L.L.MORISCO,S.R.WASSERMAN,S.SOJITRA . 780 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26416.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 525 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 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 . 40 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 30.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.1 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 0 0 4 0 4 2 4 4 0 2 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 6 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 0 PARALLEL BRIDGES PER LADDER . 8 2 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 6 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 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 45 0, 0.0 2,-0.3 0, 0.0 84,-0.1 0.000 360.0 360.0 360.0 160.8 -5.4 40.6 34.6 2 2 A R - 0 0 108 82,-0.1 35,-1.4 76,-0.0 2,-0.6 -0.983 360.0 -79.1-170.4 168.2 -5.1 36.8 34.5 3 3 A I E -A 36 0A 11 -2,-0.3 33,-0.3 33,-0.2 3,-0.1 -0.802 38.2-172.4 -78.4 118.8 -5.8 33.5 32.9 4 4 A V E - 0 0 52 31,-2.9 2,-0.3 -2,-0.6 32,-0.2 0.842 63.3 -16.4 -84.6 -40.0 -9.4 32.7 34.0 5 5 A E E -A 35 0A 72 30,-1.5 30,-2.6 2,-0.0 2,-0.4 -0.985 51.1-141.6-159.5 159.3 -9.5 29.2 32.6 6 6 A I E -A 34 0A 15 -2,-0.3 2,-0.3 28,-0.2 28,-0.2 -0.993 23.4-168.4-127.4 123.8 -7.8 26.8 30.2 7 7 A R E -A 33 0A 73 26,-2.5 26,-2.0 -2,-0.4 2,-0.3 -0.808 3.9-172.1-111.5 150.0 -9.9 24.5 28.1 8 8 A E E +A 32 0A 32 -2,-0.3 2,-0.3 24,-0.2 24,-0.2 -0.991 7.0 170.7-138.3 150.7 -9.0 21.5 26.0 9 9 A Q E -A 31 0A 83 22,-2.0 22,-2.5 -2,-0.3 2,-0.4 -0.976 30.0-116.8-149.8 158.0 -10.7 19.2 23.6 10 10 A T E -A 30 0A 50 -2,-0.3 2,-0.3 20,-0.2 20,-0.2 -0.860 25.2-163.9 -99.6 134.4 -9.7 16.5 21.1 11 11 A A E -A 29 0A 7 18,-3.1 18,-2.2 -2,-0.4 2,-0.4 -0.884 16.4-126.8-111.3 146.0 -10.3 16.8 17.4 12 12 A G E +A 28 0A 51 -2,-0.3 16,-0.3 16,-0.2 15,-0.1 -0.764 28.2 168.8 -91.0 135.4 -10.2 14.1 14.8 13 13 A I + 0 0 12 14,-2.6 2,-0.3 -2,-0.4 14,-0.2 -0.390 31.8 157.9-131.0 51.9 -8.0 14.4 11.7 14 14 A K + 0 0 113 12,-0.1 2,-0.3 11,-0.1 11,-0.3 -0.566 1.5 134.8 -86.1 137.8 -8.5 10.8 10.6 15 15 A S - 0 0 44 9,-1.5 9,-0.4 -2,-0.3 12,-0.2 -0.956 59.9-105.0-167.1 170.6 -8.1 9.4 7.1 16 16 A D S S+ 0 0 87 -2,-0.3 9,-0.1 8,-0.1 -2,-0.0 0.256 71.7 127.6 -90.4 13.0 -6.5 6.4 5.3 17 17 A I - 0 0 20 140,-0.1 7,-2.3 7,-0.1 2,-0.3 -0.365 41.4-167.0 -60.1 152.6 -3.6 8.4 4.0 18 18 A A B -CD 23 156B 24 138,-2.3 138,-2.6 5,-0.2 5,-0.2 -0.993 20.0-164.7-146.2 146.3 -0.3 6.7 4.8 19 19 A N - 0 0 10 3,-2.7 166,-0.1 -2,-0.3 194,-0.1 -0.489 54.0 -79.3-111.5-170.6 3.4 7.3 4.8 20 20 A A S S+ 0 0 16 164,-0.5 194,-0.1 192,-0.3 3,-0.1 0.705 127.4 33.2 -65.4 -21.0 6.2 4.7 5.1 21 21 A F S S+ 0 0 53 1,-0.3 468,-0.4 468,-0.0 2,-0.3 0.830 123.2 2.9-104.3 -42.2 5.8 4.4 8.8 22 22 A I - 0 0 6 467,-0.1 -3,-2.7 466,-0.1 2,-0.3 -0.906 54.9-129.0-139.5 164.2 2.1 4.9 9.8 23 23 A D B -C 18 0B 51 -2,-0.3 3,-0.3 -5,-0.2 -5,-0.2 -0.777 23.0-131.0-109.6 166.2 -1.4 5.4 8.4 24 24 A F > + 0 0 0 -7,-2.3 3,-1.7 -9,-0.4 -9,-1.5 0.115 65.7 122.7-105.7 21.8 -3.6 8.2 9.7 25 25 A S T 3 S+ 0 0 31 1,-0.3 -1,-0.2 -11,-0.3 -11,-0.1 0.647 87.6 27.3 -64.6 -18.7 -6.8 6.2 10.3 26 26 A Q T 3 S+ 0 0 105 -3,-0.3 -1,-0.3 -11,-0.1 -12,-0.1 0.174 87.3 145.3-123.4 20.4 -6.9 7.2 14.0 27 27 A M < + 0 0 0 -3,-1.7 -14,-2.6 -12,-0.2 2,-0.2 -0.334 17.7 165.3 -69.9 137.0 -5.1 10.5 14.0 28 28 A T E -A 12 0A 26 -16,-0.3 28,-0.5 -15,-0.1 2,-0.3 -0.798 17.3-157.2-134.0 171.3 -6.2 13.1 16.4 29 29 A C E -A 11 0A 0 -18,-2.2 -18,-3.1 -2,-0.2 2,-0.3 -0.983 19.6-115.2-149.3 158.4 -5.0 16.4 17.8 30 30 A S E -A 10 0A 0 -2,-0.3 21,-1.4 26,-0.3 2,-0.4 -0.688 20.5-162.2 -87.9 145.9 -5.5 18.6 20.9 31 31 A V E -AB 9 50A 0 -22,-2.5 -22,-2.0 -2,-0.3 2,-0.4 -0.968 10.9-168.6-122.8 143.5 -7.1 22.1 20.8 32 32 A V E -AB 8 49A 0 17,-2.4 17,-1.9 -2,-0.4 2,-0.4 -0.986 13.3-160.8-134.4 141.0 -6.7 24.5 23.7 33 33 A A E -AB 7 48A 0 -26,-2.0 -26,-2.5 -2,-0.4 2,-0.8 -0.997 5.0-160.7-118.6 126.7 -8.2 27.8 24.7 34 34 A V E -AB 6 47A 0 13,-3.1 13,-2.5 -2,-0.4 2,-0.6 -0.913 18.3-157.4-103.0 103.7 -6.4 30.1 27.2 35 35 A V E -AB 5 46A 14 -30,-2.6 -31,-2.9 -2,-0.8 -30,-1.5 -0.750 13.4-176.9 -89.9 120.4 -9.3 32.4 28.4 36 36 A T E -A 3 0A 3 9,-2.2 -33,-0.2 -2,-0.6 -30,-0.0 -0.536 34.8-125.3-105.7 175.5 -8.1 35.7 29.9 37 37 A D E S+ 0 0 79 -35,-1.4 2,-0.3 -2,-0.2 -34,-0.1 0.148 72.6 116.2-105.6 18.6 -10.0 38.6 31.5 38 38 A V E - 0 0 16 7,-0.3 7,-2.5 -36,-0.2 2,-0.5 -0.679 58.0-141.0 -86.7 138.3 -8.5 41.1 29.1 39 39 A V E + B 0 44A 90 -2,-0.3 2,-0.4 5,-0.2 -2,-0.1 -0.887 24.5 169.8-104.1 126.0 -10.9 43.0 26.7 40 40 A R E > S- B 0 43A 106 3,-2.4 3,-1.3 -2,-0.5 85,-0.0 -0.989 73.1 -9.5-133.5 125.5 -9.8 43.7 23.2 41 41 A D T 3 S- 0 0 160 -2,-0.4 -1,-0.1 1,-0.2 -2,-0.0 0.867 130.2 -52.9 55.5 39.9 -12.3 45.0 20.6 42 42 A G T 3 S+ 0 0 70 1,-0.2 -1,-0.2 0, 0.0 -3,-0.1 0.459 120.8 78.7 84.2 2.1 -15.3 44.4 22.9 43 43 A K E < S-B 40 0A 154 -3,-1.3 -3,-2.4 -5,-0.0 -1,-0.2 -0.933 86.5 -83.0-138.4 161.9 -14.6 40.7 23.7 44 44 A P E -B 39 0A 81 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.355 44.2-117.6 -59.3 139.9 -12.4 38.6 26.0 45 45 A V E - 0 0 7 -7,-2.5 -9,-2.2 -2,-0.0 2,-0.5 -0.732 38.2-179.1 -77.3 121.2 -9.0 37.8 24.7 46 46 A I E -B 35 0A 27 -2,-0.6 2,-0.3 -11,-0.2 -11,-0.2 -0.991 16.1-147.3-124.0 123.4 -8.7 34.1 24.2 47 47 A G E -B 34 0A 0 -13,-2.5 -13,-3.1 -2,-0.5 2,-0.3 -0.714 15.8-155.6 -86.7 144.1 -5.5 32.4 23.0 48 48 A Y E +B 33 0A 7 -2,-0.3 2,-0.3 68,-0.2 72,-0.2 -0.871 14.8 172.3-122.5 149.6 -5.8 29.3 20.9 49 49 A G E +B 32 0A 0 -17,-1.9 -17,-2.4 -2,-0.3 2,-0.3 -0.990 7.4 177.4-150.0 153.3 -3.5 26.4 20.2 50 50 A F E -B 31 0A 6 -2,-0.3 2,-0.3 -19,-0.2 -19,-0.2 -0.971 27.6-118.1-148.1 157.9 -3.4 23.0 18.5 51 51 A N - 0 0 1 -21,-1.4 243,-0.1 -2,-0.3 5,-0.1 -0.746 34.2-102.7-100.0 151.7 -0.8 20.4 17.9 52 52 A S > - 0 0 2 -2,-0.3 3,-0.8 1,-0.1 4,-0.2 -0.115 44.8 -84.6 -65.0 161.2 0.5 19.2 14.5 53 53 A N T 3 S+ 0 0 8 269,-0.3 -1,-0.1 296,-0.2 -24,-0.1 -0.201 99.8 42.7 -58.7 149.2 -0.4 16.0 12.8 54 54 A G T 3 S+ 0 0 0 -26,-0.2 437,-0.5 -30,-0.1 -1,-0.2 -0.005 97.8 65.7 112.1 -26.3 1.3 12.7 13.5 55 55 A R S < S- 0 0 3 -3,-0.8 -2,-0.1 1,-0.1 -26,-0.1 0.513 93.2-130.9-105.9 -4.4 1.7 12.5 17.3 56 56 A Y - 0 0 5 -28,-0.5 -26,-0.3 -4,-0.2 -27,-0.2 0.070 38.3 -52.1 73.5 170.3 -2.0 12.3 18.3 57 57 A A - 0 0 1 -28,-0.3 3,-0.1 -46,-0.1 53,-0.1 -0.283 36.1-152.5 -72.0 161.0 -3.8 14.4 20.9 58 58 A A > + 0 0 3 51,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.215 44.2 137.4-130.0 43.3 -2.6 14.8 24.5 59 59 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.877 70.7 53.9 -57.7 -44.2 -5.8 15.5 26.3 60 60 A G H > S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.934 111.6 44.7 -56.7 -51.9 -5.0 13.2 29.2 61 61 A L H >>S+ 0 0 14 2,-0.2 4,-2.1 1,-0.2 5,-2.0 0.905 113.3 51.3 -58.2 -46.1 -1.7 14.9 29.9 62 62 A L H <>S+ 0 0 0 -4,-2.4 5,-2.8 1,-0.2 -2,-0.2 0.944 118.2 37.2 -58.0 -48.0 -3.3 18.4 29.5 63 63 A R H <5S+ 0 0 106 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.847 123.3 39.1 -75.2 -36.2 -6.1 17.6 32.0 64 64 A E H <5S+ 0 0 87 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.789 133.1 5.9 -91.5 -30.6 -4.2 15.5 34.5 65 65 A R T X5S+ 0 0 16 -4,-2.1 4,-1.2 -5,-0.3 -3,-0.2 0.748 124.6 38.5-115.4 -57.4 -0.9 17.2 34.8 66 66 A F H > S+ 0 0 60 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.874 105.3 56.2 -60.7 -32.4 -4.0 21.9 36.9 69 69 A R H < S+ 0 0 5 -4,-1.2 4,-0.5 -3,-0.2 3,-0.2 0.928 111.6 40.7 -60.0 -48.5 -0.5 23.2 37.5 70 70 A L H >< S+ 0 0 3 -4,-1.7 3,-1.1 1,-0.2 -1,-0.2 0.903 114.0 52.8 -66.5 -41.1 -1.1 26.5 35.8 71 71 A M H 3< S+ 0 0 72 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.699 106.7 52.7 -75.3 -15.1 -4.5 26.9 37.3 72 72 A S T 3< S+ 0 0 79 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.545 90.2 102.1 -91.9 -7.9 -3.2 26.4 40.8 73 73 A A S < S- 0 0 10 -3,-1.1 5,-0.1 -4,-0.5 -3,-0.0 -0.417 90.1 -95.5 -73.1 148.3 -0.5 29.1 40.4 74 74 A A > - 0 0 64 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.483 37.5-130.5 -56.2 125.5 -0.9 32.5 42.0 75 75 A P G > S+ 0 0 62 0, 0.0 3,-1.7 0, 0.0 4,-0.2 0.865 104.9 56.8 -54.2 -41.2 -2.4 34.5 39.1 76 76 A D G > S+ 0 0 128 1,-0.3 3,-1.2 2,-0.2 7,-0.1 0.745 95.1 68.9 -61.9 -21.9 0.2 37.4 39.5 77 77 A S G < S+ 0 0 50 -3,-1.8 -1,-0.3 1,-0.3 -3,-0.1 0.541 94.8 55.0 -76.7 -5.9 3.0 34.8 39.1 78 78 A L G < S+ 0 0 8 -3,-1.7 9,-2.9 -4,-0.3 -1,-0.3 0.386 90.7 95.0-104.3 0.3 2.1 34.3 35.4 79 79 A L B < S-E 86 0C 13 -3,-1.2 7,-0.3 7,-0.3 2,-0.0 -0.557 73.0-117.9 -94.7 155.3 2.4 38.0 34.4 80 80 A D > - 0 0 28 5,-2.8 3,-1.7 -2,-0.2 5,-0.2 -0.215 46.7 -80.8 -80.3-179.6 5.3 39.8 32.9 81 81 A E T 3 S+ 0 0 189 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.691 127.4 58.0 -55.3 -25.4 7.1 42.7 34.5 82 82 A T T 3 S- 0 0 96 3,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.702 98.1-135.1 -81.9 -20.0 4.5 45.2 33.3 83 83 A G S < S+ 0 0 26 -3,-1.7 -2,-0.1 2,-0.3 3,-0.0 0.448 87.4 84.9 78.0 1.7 1.6 43.4 35.1 84 84 A E S S+ 0 0 127 2,-0.1 2,-0.3 1,-0.0 -3,-0.1 0.149 85.5 42.2-126.5 18.1 -0.5 43.8 31.9 85 85 A N S S- 0 0 9 -5,-0.2 -5,-2.8 -84,-0.1 -2,-0.3 -0.968 84.9 -99.1-151.4 162.6 0.5 40.9 29.8 86 86 A L B -E 79 0C 1 -2,-0.3 -7,-0.3 -7,-0.3 3,-0.1 -0.438 26.6-135.0 -76.2 154.6 1.3 37.2 30.3 87 87 A D > - 0 0 28 -9,-2.9 4,-2.3 1,-0.1 5,-0.2 -0.927 11.2-165.9-112.3 102.4 4.8 35.9 30.6 88 88 A P H > S+ 0 0 3 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.773 88.5 55.7 -58.9 -26.7 5.2 32.8 28.5 89 89 A F H > S+ 0 0 75 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.903 108.7 44.0 -74.7 -43.8 8.5 32.0 30.3 90 90 A R H > S+ 0 0 130 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.886 114.8 51.9 -63.7 -39.1 7.1 32.0 33.8 91 91 A I H X S+ 0 0 3 -4,-2.3 4,-2.6 -13,-0.2 -2,-0.2 0.935 109.1 49.5 -62.7 -42.5 4.2 30.0 32.4 92 92 A W H X S+ 0 0 31 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.934 109.8 51.0 -64.0 -46.5 6.5 27.4 30.9 93 93 A T H < S+ 0 0 86 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.914 111.6 47.7 -58.4 -42.2 8.5 27.1 34.2 94 94 A R H >< S+ 0 0 85 -4,-2.1 3,-1.1 1,-0.2 -1,-0.2 0.925 110.0 52.7 -65.9 -40.4 5.2 26.5 36.1 95 95 A L H 3< S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.862 112.9 44.2 -61.8 -37.0 4.1 23.9 33.5 96 96 A M T >< S+ 0 0 30 -4,-2.1 3,-1.5 -5,-0.2 -1,-0.3 0.362 80.4 126.9 -98.2 8.5 7.3 21.9 33.8 97 97 A T T < S+ 0 0 57 -3,-1.1 3,-0.1 -4,-0.4 316,-0.1 -0.456 79.9 13.5 -67.2 133.5 7.7 22.0 37.6 98 98 A N T 3 S+ 0 0 19 314,-0.4 2,-0.5 1,-0.3 -1,-0.3 0.688 94.1 132.1 68.5 25.3 8.1 18.5 39.0 99 99 A E < - 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