==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 22-MAR-11 3R6O . COMPND 2 MOLECULE: 2-HYDROXYHEPTA-2,4-DIENE-1, 7-DIOATEISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM ABSCESSUS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 265 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11994.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 25.3 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 17 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 1 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 PARALLEL BRIDGES PER LADDER . 4 3 2 1 2 2 1 0 0 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 . 3 0 1 0 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 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 69 0, 0.0 2,-1.4 0, 0.0 176,-0.2 0.000 360.0 360.0 360.0 -32.4 71.0 -10.2 -15.7 2 2 A N - 0 0 56 174,-0.1 2,-0.1 175,-0.1 174,-0.1 -0.661 360.0-165.3 -76.4 95.2 70.1 -7.9 -12.7 3 3 A L - 0 0 19 -2,-1.4 172,-3.1 171,-0.0 2,-0.6 -0.453 17.3-139.4 -79.0 154.8 68.8 -4.9 -14.6 4 4 A R E -A 174 0A 65 12,-0.3 12,-2.0 170,-0.2 2,-0.5 -0.932 23.3-167.1-116.6 105.4 68.2 -1.5 -13.1 5 5 A I E -AB 173 15A 10 168,-2.4 168,-2.8 -2,-0.6 10,-0.2 -0.816 7.4-179.5-103.8 126.4 65.0 -0.1 -14.5 6 6 A V E - B 0 14A 2 8,-2.1 8,-2.0 -2,-0.5 2,-0.4 -0.590 23.0-130.9-112.6 173.7 64.0 3.6 -14.0 7 7 A S E - B 0 13A 9 52,-0.4 52,-3.8 164,-0.3 2,-0.7 -0.993 20.9-130.9-128.0 124.4 61.1 5.9 -14.9 8 8 A F B K 58 0B 57 4,-2.8 4,-0.3 -2,-0.4 50,-0.3 -0.637 360.0 360.0 -77.6 110.6 61.7 9.3 -16.6 9 9 A A 0 0 89 48,-1.9 48,-0.3 -2,-0.7 -1,-0.0 -0.452 360.0 360.0 -77.2 360.0 59.7 11.8 -14.6 10 ! 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 11 14 A W 0 0 139 0, 0.0 -2,-0.1 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 135.8 55.4 7.1 -18.9 12 15 A Q - 0 0 42 -4,-0.3 -4,-2.8 13,-0.0 2,-0.1 -0.892 360.0-150.3-141.4 114.7 58.8 6.2 -20.1 13 16 A P E -B 7 0A 10 0, 0.0 12,-1.5 0, 0.0 13,-0.5 -0.367 15.8-175.4 -74.1 151.5 61.0 3.3 -18.9 14 17 A G E -BC 6 24A 0 -8,-2.0 -8,-2.1 10,-0.2 2,-0.3 -0.947 14.6-146.1-138.5 163.6 64.8 3.3 -18.9 15 18 A V E -BC 5 23A 30 8,-2.2 8,-2.7 -2,-0.3 2,-0.6 -0.955 29.9-107.8-122.3 150.0 67.6 0.9 -18.0 16 19 A L E - C 0 22A 14 -12,-2.0 6,-0.3 -2,-0.3 -12,-0.3 -0.685 23.5-169.9 -76.0 118.6 71.0 1.8 -16.5 17 20 A I E S- 0 0 79 4,-1.6 2,-0.2 -2,-0.6 5,-0.2 0.930 77.6 -19.2 -69.9 -50.8 73.7 1.5 -19.1 18 21 A D E > S- C 0 21A 50 3,-1.9 3,-0.7 -3,-0.1 -1,-0.2 -0.781 87.2 -80.3-139.4-173.2 76.3 1.9 -16.3 19 22 A D T 3 S+ 0 0 61 -2,-0.2 3,-0.1 1,-0.2 -3,-0.0 0.532 131.7 35.7 -71.1 -4.4 76.2 3.3 -12.7 20 23 A D T 3 S+ 0 0 133 1,-0.1 33,-2.1 33,-0.1 34,-0.4 0.400 116.0 53.7-122.1 -5.5 76.5 6.8 -14.2 21 24 A T E < -CD 18 52A 29 -3,-0.7 -3,-1.9 31,-0.3 -4,-1.6 -0.989 55.3-172.0-143.6 143.8 74.4 6.6 -17.4 22 25 A V E -C 16 0A 14 29,-2.9 -6,-0.2 -2,-0.3 -3,-0.0 -0.883 5.9-156.7-132.5 161.2 71.0 5.4 -18.5 23 26 A A E -C 15 0A 45 -8,-2.7 -8,-2.2 -2,-0.3 -2,-0.0 -0.995 28.5-100.7-139.7 148.2 69.1 4.9 -21.8 24 27 A P E -C 14 0A 88 0, 0.0 -10,-0.2 0, 0.0 4,-0.2 -0.310 28.8-165.8 -64.7 154.5 65.5 4.8 -22.9 25 28 A L + 0 0 34 -12,-1.5 -11,-0.1 3,-0.1 3,-0.1 0.725 67.3 76.9-119.4 -37.3 64.0 1.3 -23.3 26 29 A A S S+ 0 0 80 -13,-0.5 -12,-0.1 1,-0.2 -14,-0.0 0.881 97.2 50.7 -45.3 -51.0 60.7 1.5 -25.3 27 30 A P 0 0 113 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.935 360.0 360.0 -58.5 -44.2 62.5 1.9 -28.6 28 31 A M 0 0 113 -4,-0.2 -2,-0.2 -3,-0.1 -3,-0.1 0.939 360.0 360.0 -78.2 360.0 64.7 -1.1 -27.9 29 ! 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 30 41 A S > 0 0 83 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 140.7 52.8 0.4 -18.4 31 42 A A H >> + 0 0 8 2,-0.2 4,-2.8 1,-0.2 3,-0.5 0.968 360.0 47.0 -68.4 -55.9 55.2 -0.3 -15.5 32 43 A R H 3> S+ 0 0 104 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.815 113.8 50.9 -49.0 -36.8 53.0 -3.0 -14.1 33 44 A E H 34 S+ 0 0 60 2,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.754 110.6 46.3 -79.7 -29.4 52.7 -4.4 -17.7 34 45 A L H XX S+ 0 0 41 -4,-1.4 4,-0.7 -3,-0.5 3,-0.6 0.770 108.2 58.6 -76.4 -33.7 56.5 -4.3 -18.3 35 46 A I H >< S+ 0 0 6 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.943 103.8 51.4 -55.2 -47.1 56.9 -6.0 -14.8 36 47 A A T 3< S+ 0 0 52 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.597 114.9 42.5 -70.4 -14.2 54.8 -8.9 -16.0 37 48 A L T X> S+ 0 0 55 -3,-0.6 4,-1.4 -4,-0.2 3,-0.7 0.372 85.2 100.2-111.3 0.8 56.9 -9.4 -19.2 38 49 A L H S+ 0 0 80 0, 0.0 4,-2.9 0, 0.0 5,-0.4 0.841 116.4 54.2 -66.2 -34.3 67.9 -11.7 -21.7 44 55 A L H > S+ 0 0 57 -4,-0.5 4,-2.8 2,-0.2 -2,-0.2 0.991 115.6 37.5 -58.9 -59.9 66.6 -9.8 -24.8 45 56 A I H < S+ 0 0 35 -4,-3.9 -3,-0.2 1,-0.2 -1,-0.2 0.866 120.2 48.3 -57.9 -41.3 67.3 -6.5 -23.1 46 57 A S H >< S+ 0 0 45 -4,-2.8 3,-0.9 -5,-0.3 -1,-0.2 0.901 116.5 39.5 -73.3 -45.2 70.4 -7.7 -21.4 47 58 A D H 3< S+ 0 0 92 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.907 114.6 56.1 -66.6 -41.8 72.1 -9.3 -24.4 48 59 A E T 3< 0 0 79 -4,-2.8 -1,-0.2 -5,-0.4 -2,-0.2 0.062 360.0 360.0 -78.8 26.5 70.8 -6.3 -26.5 49 60 A L < 0 0 118 -3,-0.9 -1,-0.1 -5,-0.0 -3,-0.1 -0.574 360.0 360.0 -78.3 360.0 72.6 -4.0 -24.1 50 ! 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 51 68 A V 0 0 101 0, 0.0 -29,-2.9 0, 0.0 -34,-0.2 0.000 360.0 360.0 360.0 -36.9 72.6 9.8 -21.4 52 69 A P B > -D 21 0A 62 0, 0.0 3,-0.8 0, 0.0 4,-0.4 -0.494 360.0-140.6 -74.2 146.2 73.8 10.8 -17.8 53 70 A L G > S+ 0 0 26 -33,-2.1 3,-0.5 1,-0.2 -32,-0.1 0.761 101.7 58.2 -74.3 -32.7 71.9 9.9 -14.7 54 71 A D G 3 S+ 0 0 143 -34,-0.4 -1,-0.2 1,-0.2 -33,-0.1 0.611 104.9 54.3 -69.6 -14.2 72.5 13.3 -13.0 55 72 A S G < S+ 0 0 84 -3,-0.8 2,-0.4 2,-0.1 -1,-0.2 0.502 96.7 67.9-104.3 -9.2 70.9 15.1 -16.0 56 73 A V S < S- 0 0 32 -3,-0.5 2,-0.4 -4,-0.4 -48,-0.0 -0.901 81.6-115.6-114.4 147.5 67.4 13.4 -16.3 57 74 A A - 0 0 56 -2,-0.4 -48,-1.9 -48,-0.3 2,-0.4 -0.616 31.8-152.9 -76.9 127.4 64.5 13.6 -13.9 58 75 A L B -K 8 0B 7 -2,-0.4 37,-0.4 -50,-0.3 -50,-0.2 -0.898 10.2-164.8-111.6 132.2 63.7 10.1 -12.3 59 76 A G - 0 0 8 -52,-3.8 -52,-0.4 -2,-0.4 33,-0.1 -0.353 43.5 -60.7 -97.8-177.6 60.3 9.1 -11.0 60 77 A A - 0 0 10 1,-0.1 -1,-0.2 33,-0.1 33,-0.1 -0.500 49.4-136.8 -57.1 123.7 58.9 6.4 -8.9 61 78 A P S S+ 0 0 6 0, 0.0 -1,-0.1 0, 0.0 112,-0.1 0.871 100.9 35.0 -61.7 -35.8 59.9 3.2 -10.8 62 79 A I S S+ 0 0 2 1,-0.1 -55,-0.0 -31,-0.1 -2,-0.0 -0.908 77.3 177.9-111.3 95.8 56.4 1.7 -10.2 63 80 A P S S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 28,-0.1 0.783 72.3 28.5 -78.5 -20.3 54.2 4.8 -10.4 64 81 A E S S+ 0 0 144 -4,-0.1 -32,-0.1 3,-0.0 2,-0.1 -0.527 73.1 178.0-140.6 62.6 50.8 3.1 -9.9 65 82 A P - 0 0 5 0, 0.0 160,-0.2 0, 0.0 3,-0.1 -0.406 35.7-126.1 -64.4 147.7 51.1 -0.1 -7.9 66 83 A G S S- 0 0 48 1,-0.2 2,-0.3 157,-0.2 159,-0.1 0.842 88.8 -4.8 -64.6 -36.4 47.8 -1.8 -7.2 67 84 A Q - 0 0 39 155,-0.1 159,-2.0 157,-0.1 2,-0.5 -0.975 61.7-141.5-154.7 153.5 48.4 -1.8 -3.5 68 85 A V E -Ef 86 226A 0 18,-0.7 18,-2.6 -2,-0.3 2,-0.4 -0.967 18.3-169.8-123.6 110.2 51.2 -0.8 -1.2 69 86 A I E -Ef 85 227A 0 157,-2.7 159,-3.0 -2,-0.5 2,-0.4 -0.808 2.5-169.5 -97.3 137.3 51.8 -3.0 1.8 70 87 A A E -Ef 84 228A 0 14,-2.6 14,-3.5 -2,-0.4 2,-0.5 -0.998 12.6-140.0-129.0 137.7 54.2 -1.9 4.6 71 88 A L E -E 83 0A 6 157,-2.1 3,-0.3 -2,-0.4 2,-0.3 -0.814 11.1-159.3 -99.0 128.1 55.5 -4.0 7.5 72 89 A G E S+E 82 0A 10 10,-2.7 10,-1.7 -2,-0.5 -2,-0.0 -0.762 72.8 15.1 -92.8 150.9 55.9 -2.7 11.0 73 90 A F S S+ 0 0 110 -2,-0.3 -1,-0.2 8,-0.2 157,-0.1 0.834 75.6 133.3 58.5 42.8 58.2 -4.3 13.6 74 91 A N + 0 0 0 -3,-0.3 131,-2.2 157,-0.2 132,-0.4 0.259 63.7 56.3-105.1 10.5 60.2 -6.5 11.2 75 92 A Y S > S- 0 0 5 156,-0.3 3,-0.5 129,-0.2 129,-0.1 -0.971 80.7-131.4-130.3 149.2 63.5 -5.5 12.7 76 93 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 128,-0.1 0.814 106.9 54.4 -66.8 -33.4 64.5 -5.9 16.4 77 94 A T T 3 0 0 90 156,-0.1 157,-0.3 -3,-0.0 -3,-0.0 0.525 360.0 360.0 -83.8 -8.3 65.8 -2.3 16.8 78 95 A H < 0 0 40 -3,-0.5 155,-0.1 155,-0.2 -6,-0.1 0.092 360.0 360.0-121.3 360.0 62.5 -1.1 15.6 79 ! 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 80 107 A D 0 0 126 0, 0.0 -6,-0.0 0, 0.0 -8,-0.0 0.000 360.0 360.0 360.0 -97.3 54.6 -10.5 15.2 81 108 A P - 0 0 28 0, 0.0 2,-0.4 0, 0.0 -8,-0.2 -0.431 360.0-130.0 -60.3 149.5 55.3 -8.0 12.4 82 109 A V E -E 72 0A 56 -10,-1.7 -10,-2.7 -2,-0.0 2,-0.7 -0.838 9.8-132.1-106.1 132.9 52.2 -5.9 11.7 83 110 A V E +E 71 0A 64 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.775 30.3 176.8 -89.9 120.1 50.8 -5.4 8.2 84 111 A F E -E 70 0A 38 -14,-3.5 -14,-2.6 -2,-0.7 2,-0.4 -0.739 18.7-140.4-110.5 164.0 50.0 -1.8 7.3 85 112 A M E -E 69 0A 89 -2,-0.3 2,-0.4 -16,-0.2 -16,-0.2 -0.997 6.7-156.5-128.6 131.3 48.8 -0.4 4.0 86 113 A K E -E 68 0A 3 -18,-2.6 -18,-0.7 -2,-0.4 76,-0.1 -0.887 32.5-106.1 -96.3 137.4 49.9 2.9 2.4 87 114 A S > - 0 0 40 -2,-0.4 3,-2.2 71,-0.3 4,-0.3 -0.335 25.5-129.5 -56.5 133.1 47.6 4.7 -0.1 88 115 A P G > S+ 0 0 57 0, 0.0 3,-1.4 0, 0.0 -1,-0.2 0.780 107.5 65.9 -57.7 -22.3 48.9 4.2 -3.6 89 116 A T G 3 S+ 0 0 107 1,-0.3 76,-0.3 73,-0.1 -2,-0.1 0.406 85.1 71.7 -83.0 2.7 48.7 7.9 -4.1 90 117 A S G < S+ 0 0 0 -3,-2.2 77,-2.4 74,-0.2 75,-0.4 0.606 72.9 119.0 -76.9 -19.3 51.4 8.4 -1.4 91 118 A I E < +l 167 0C 25 -3,-1.4 74,-0.3 -4,-0.3 2,-0.3 -0.203 40.1 167.4 -58.6 141.3 53.9 7.0 -4.0 92 119 A S E -l 168 0C 13 75,-1.8 77,-1.8 73,-0.1 -2,-0.1 -0.929 30.0 -94.0-154.0 166.8 56.7 9.4 -4.9 93 120 A G > - 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