==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 07-SEP-08 3EEZ . COMPND 2 MOLECULE: PUTATIVE MANDELATE RACEMASE/MUCONATE LACTONIZING . SOURCE 2 ORGANISM_SCIENTIFIC: SILICIBACTER POMEROYI; . AUTHOR J.B.BONANNO,M.RUTTER,K.T.BAIN,S.HU,S.OZYURT,S.WASSERMAN, . 363 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14449.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 8.3 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 . 1 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 . 26 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.9 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 1 0 0 1 1 2 1 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 3 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 0 0 PARALLEL BRIDGES PER LADDER . 2 1 1 0 1 0 0 0 0 0 1 0 0 0 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 0 1 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 L 0 0 60 0, 0.0 2,-0.3 0, 0.0 76,-0.1 0.000 360.0 360.0 360.0 143.0 -28.8 -42.1 7.7 2 2 A K - 0 0 72 73,-0.2 34,-1.5 74,-0.1 2,-0.4 -0.995 360.0 -99.0-159.2 157.5 -25.1 -43.0 8.0 3 3 A I E +A 35 0A 0 71,-2.3 70,-2.6 -2,-0.3 32,-0.3 -0.678 34.7 173.2 -86.1 132.9 -22.0 -44.2 6.1 4 4 A T E + 0 0 39 30,-4.2 360,-0.5 -2,-0.4 2,-0.3 0.709 59.3 7.3-115.5 -33.0 -21.4 -47.9 6.5 5 5 A R E -A 34 0A 98 29,-1.3 29,-2.3 358,-0.2 2,-0.5 -0.942 49.4-155.6-161.1 130.5 -18.5 -48.8 4.2 6 6 A I E -AB 33 362A 0 356,-2.2 356,-2.9 -2,-0.3 2,-0.4 -0.953 18.1-170.4-105.7 129.9 -15.9 -47.0 2.0 7 7 A T E -AB 32 361A 7 25,-2.0 25,-1.9 -2,-0.5 2,-0.4 -0.983 7.4-151.2-124.7 134.6 -14.6 -49.2 -0.9 8 8 A V E -AB 31 360A 3 352,-2.8 351,-2.3 -2,-0.4 352,-1.1 -0.880 11.3-173.0-117.7 135.7 -11.6 -48.1 -3.0 9 9 A Y E -A 30 0A 12 21,-3.0 21,-1.7 -2,-0.4 2,-0.4 -0.830 10.8-152.3-125.8 160.4 -10.8 -49.0 -6.6 10 10 A Q E +A 29 0A 57 345,-0.7 2,-0.4 347,-0.3 19,-0.2 -0.995 16.8 177.9-137.9 125.0 -7.9 -48.4 -9.0 11 11 A V E -A 28 0A 14 17,-2.6 17,-2.2 -2,-0.4 2,-0.7 -0.991 25.4-141.7-138.5 133.8 -8.2 -48.2 -12.7 12 12 A D E -A 27 0A 82 -2,-0.4 15,-0.2 15,-0.2 -2,-0.0 -0.835 18.6-167.3 -89.1 112.5 -5.8 -47.5 -15.6 13 13 A L E -A 26 0A 0 13,-1.9 13,-2.8 -2,-0.7 2,-0.1 -0.916 13.8-148.4-102.0 106.2 -7.6 -45.4 -18.2 14 14 A P E -A 25 0A 39 0, 0.0 308,-2.8 0, 0.0 309,-0.6 -0.420 15.4-114.8 -72.9 153.3 -5.4 -45.4 -21.3 15 15 A L B -D 321 0B 13 9,-1.9 306,-0.3 306,-0.3 305,-0.1 -0.707 2.9-140.8 -93.1 139.9 -5.3 -42.4 -23.7 16 16 A E S S+ 0 0 115 304,-2.1 305,-0.1 -2,-0.3 -1,-0.1 0.914 103.1 29.2 -59.2 -45.2 -6.6 -42.4 -27.3 17 17 A H S S- 0 0 146 303,-0.5 -1,-0.3 -3,-0.0 303,-0.0 -0.853 83.3-162.1-123.1 95.2 -3.6 -40.2 -28.2 18 18 A P - 0 0 64 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.077 15.5-171.2 -58.2 167.2 -0.5 -40.8 -26.0 19 19 A Y 0 0 74 4,-2.8 4,-0.3 1,-0.1 0, 0.0 -0.828 360.0 360.0-150.4-171.4 2.3 -38.2 -26.0 20 20 A W 0 0 239 -2,-0.2 3,-0.3 2,-0.2 -1,-0.1 0.475 360.0 360.0-125.3 360.0 5.9 -37.2 -24.9 21 ! 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 22 27 A K 0 0 158 0, 0.0 2,-0.4 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 88.1 6.4 -40.5 -21.5 23 28 A F + 0 0 32 -4,-0.3 -4,-2.8 -3,-0.3 3,-0.1 -0.635 360.0 134.7 -88.1 129.6 2.6 -40.0 -20.9 24 29 A E + 0 0 108 -2,-0.4 -9,-1.9 1,-0.3 2,-0.3 0.540 61.2 16.8-149.3 -29.0 0.3 -42.9 -21.8 25 30 A L E -A 14 0A 58 -11,-0.2 2,-0.6 296,-0.0 -1,-0.3 -0.986 63.0-118.0-160.0 148.9 -2.4 -43.6 -19.1 26 31 A L E -A 13 0A 0 -13,-2.8 -13,-1.9 -2,-0.3 2,-0.8 -0.789 18.1-139.7 -95.3 120.9 -4.2 -42.0 -16.1 27 32 A D E -A 12 0A 41 -2,-0.6 2,-0.4 -15,-0.2 -15,-0.2 -0.677 34.7-170.8 -71.5 110.7 -3.9 -43.6 -12.7 28 33 A A E -A 11 0A 0 -17,-2.2 -17,-2.6 -2,-0.8 2,-0.5 -0.877 17.2-155.6-119.4 134.9 -7.5 -43.2 -11.4 29 34 A T E -AC 10 45A 0 16,-2.7 16,-3.0 -2,-0.4 2,-0.4 -0.929 9.6-168.4-113.1 126.0 -9.0 -43.8 -8.0 30 35 A L E -AC 9 44A 0 -21,-1.7 -21,-3.0 -2,-0.5 2,-0.4 -0.909 2.4-162.6-113.7 142.0 -12.7 -44.5 -7.6 31 36 A V E -AC 8 43A 0 12,-3.8 12,-2.8 -2,-0.4 2,-0.4 -0.943 5.4-169.3-124.3 146.6 -14.5 -44.5 -4.3 32 37 A K E -AC 7 42A 27 -25,-1.9 -25,-2.0 -2,-0.4 2,-0.4 -0.959 7.5-164.0-138.2 111.4 -17.9 -46.1 -3.4 33 38 A L E -AC 6 41A 0 8,-2.0 8,-1.8 -2,-0.4 2,-0.3 -0.801 5.7-155.2 -99.9 144.4 -19.6 -45.3 -0.0 34 39 A E E -A 5 0A 39 -29,-2.3 -30,-4.2 -2,-0.4 -29,-1.3 -0.896 3.8-157.4-122.5 148.0 -22.4 -47.3 1.3 35 40 A T E > -A 3 0A 6 -2,-0.3 3,-1.7 -32,-0.3 -32,-0.2 -0.807 31.2-115.3-123.0 158.1 -25.1 -46.3 3.8 36 41 A D T 3 S+ 0 0 90 -34,-1.5 -33,-0.1 1,-0.3 -1,-0.1 0.786 118.3 59.7 -69.1 -25.0 -27.4 -48.3 6.1 37 42 A A T 3 S- 0 0 65 -35,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.557 117.0-118.4 -72.3 -7.9 -30.3 -47.1 4.0 38 43 A G < + 0 0 57 -3,-1.7 2,-0.6 1,-0.3 -2,-0.1 0.752 67.4 143.0 72.4 20.0 -28.6 -48.9 1.1 39 44 A I - 0 0 45 2,-0.0 2,-0.3 72,-0.0 -1,-0.3 -0.881 36.0-158.3 -90.2 117.6 -28.3 -45.6 -0.8 40 45 A T - 0 0 33 -2,-0.6 2,-0.3 -6,-0.1 -6,-0.2 -0.775 12.7-174.0-107.5 142.4 -24.9 -45.8 -2.6 41 46 A G E -C 33 0A 0 -8,-1.8 -8,-2.0 -2,-0.3 2,-0.3 -0.944 9.2-148.1-132.2 154.5 -22.7 -43.0 -4.0 42 47 A W E -C 32 0A 4 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.900 9.7-174.5-120.7 149.5 -19.5 -42.9 -6.1 43 48 A G E -C 31 0A 0 -12,-2.8 -12,-3.8 -2,-0.3 2,-0.3 -0.987 7.4-157.7-138.6 152.6 -16.5 -40.5 -6.2 44 49 A E E -C 30 0A 5 -2,-0.3 2,-0.4 -14,-0.3 -14,-0.2 -0.965 6.0-169.4-129.4 142.9 -13.5 -40.4 -8.6 45 50 A G E +C 29 0A 0 -16,-3.0 -16,-2.7 -2,-0.3 246,-0.1 -0.956 17.3 162.2-131.9 113.8 -10.1 -38.8 -8.1 46 51 A T - 0 0 1 -2,-0.4 -18,-0.1 244,-0.4 216,-0.1 -0.626 19.3-162.6-138.9 82.3 -7.9 -38.6 -11.2 47 52 A P - 0 0 3 0, 0.0 2,-2.0 0, 0.0 -20,-0.2 -0.287 35.9-113.0 -51.4 141.7 -4.9 -36.3 -11.4 48 53 A W S S- 0 0 31 241,-0.2 4,-0.5 242,-0.1 3,-0.3 -0.610 84.0 -48.6 -72.5 76.5 -3.7 -35.7 -14.9 49 54 A G - 0 0 14 -2,-2.0 8,-0.1 1,-0.2 4,-0.1 -0.447 69.9 -85.6 88.4-163.9 -0.5 -37.5 -14.0 50 55 A H S S+ 0 0 143 -2,-0.1 -1,-0.2 6,-0.1 5,-0.1 0.129 117.4 59.4-129.0 18.7 1.7 -36.9 -11.0 51 56 A T S S+ 0 0 91 -3,-0.3 -2,-0.1 3,-0.1 5,-0.1 0.556 89.0 67.1-118.1 -23.9 3.8 -34.1 -12.5 52 57 A Y S S- 0 0 81 -4,-0.5 -3,-0.1 1,-0.2 -2,-0.1 0.833 114.1 -5.3 -76.4 -31.2 1.1 -31.4 -13.3 53 58 A V S S- 0 0 25 2,-0.3 2,-2.6 -4,-0.1 -1,-0.2 -0.965 89.4 -77.0-159.4 154.5 0.1 -30.6 -9.8 54 59 A P S S+ 0 0 120 0, 0.0 2,-0.3 0, 0.0 41,-0.2 -0.431 96.5 92.8 -63.8 78.4 0.7 -31.7 -6.1 55 60 A A + 0 0 7 -2,-2.6 -2,-0.3 -5,-0.1 2,-0.3 -0.905 46.4 175.8-163.6 142.6 -1.6 -34.8 -6.4 56 61 A H >> - 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