==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 28-JUN-08 3DLP . COMPND 2 MOLECULE: 4-CHLOROBENZOATE COA LIGASE/SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES SP.; . AUTHOR R.WU,J.CAO,A.S.REGER,X.LU,A.M.GULICK,D.DUNAWAY-MARIANO . 504 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 341 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 39 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 119 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 2 0 1 2 2 0 5 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 1 5 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 . 4 3 1 2 2 2 0 0 1 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 . 2 1 0 0 0 2 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 X M 0 0 110 0, 0.0 2,-0.4 0, 0.0 175,-0.1 0.000 360.0 360.0 360.0 173.5 -16.0 -30.5 3.2 2 2 X Q - 0 0 33 173,-0.1 177,-0.3 174,-0.1 5,-0.0 -0.934 360.0-152.2-133.0 106.9 -15.5 -33.5 5.5 3 3 X T > - 0 0 11 -2,-0.4 4,-2.8 175,-0.1 5,-0.2 -0.192 29.3-104.3 -74.7 168.9 -11.9 -34.7 5.7 4 4 X V H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 3,-0.4 0.983 124.4 45.1 -55.2 -58.9 -10.7 -38.2 6.5 5 5 X N H > S+ 0 0 3 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.879 113.6 49.7 -50.2 -46.6 -9.8 -37.3 10.0 6 6 X E H > S+ 0 0 34 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.843 109.7 51.5 -66.1 -35.1 -13.1 -35.4 10.5 7 7 X M H X S+ 0 0 7 -4,-2.8 4,-2.1 -3,-0.4 -2,-0.2 0.933 115.5 41.8 -63.1 -45.8 -15.0 -38.4 9.1 8 8 X L H X S+ 0 0 3 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.821 112.6 53.3 -72.8 -34.7 -13.3 -40.8 11.6 9 9 X R H X S+ 0 0 108 -4,-2.7 4,-1.2 -5,-0.3 -1,-0.2 0.908 110.7 47.2 -65.8 -43.0 -13.5 -38.3 14.5 10 10 X R H >X S+ 0 0 90 -4,-1.9 4,-1.6 2,-0.2 3,-0.6 0.927 110.8 51.5 -65.5 -46.2 -17.3 -37.9 14.0 11 11 X A H 3X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 3,-0.5 0.930 105.3 57.5 -51.3 -51.0 -17.7 -41.7 13.7 12 12 X A H 3< S+ 0 0 14 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.796 106.5 48.3 -51.6 -36.2 -15.8 -42.0 17.0 13 13 X T H << S+ 0 0 92 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.829 114.6 45.9 -76.3 -32.2 -18.3 -39.8 18.8 14 14 X R H < S+ 0 0 99 -4,-1.6 -2,-0.2 -3,-0.5 -1,-0.2 0.828 130.9 17.7 -77.8 -34.5 -21.3 -41.7 17.4 15 15 X A >< + 0 0 0 -4,-2.6 3,-1.4 -5,-0.2 17,-0.6 -0.377 69.5 153.2-139.1 60.6 -19.9 -45.2 18.1 16 16 X P T 3 S+ 0 0 46 0, 0.0 17,-2.5 0, 0.0 18,-0.5 0.811 79.0 40.7 -65.0 -33.9 -17.1 -45.0 20.7 17 17 X D T 3 S+ 0 0 141 15,-0.2 2,-0.3 14,-0.1 -5,-0.0 0.193 93.0 105.3-103.0 14.7 -17.5 -48.5 22.2 18 18 X H S < S- 0 0 41 -3,-1.4 14,-1.8 -6,-0.1 2,-0.2 -0.719 85.0 -91.7 -95.4 148.0 -18.2 -50.3 18.9 19 19 X C E +A 31 0A 32 -2,-0.3 12,-0.3 12,-0.2 3,-0.1 -0.387 48.7 167.6 -61.6 119.5 -15.5 -52.6 17.2 20 20 X A E + 0 0 0 10,-2.9 205,-2.8 1,-0.3 2,-0.4 0.820 63.1 16.8-100.1 -45.0 -13.5 -50.4 14.7 21 21 X L E -Ab 30 225A 0 9,-2.5 9,-2.7 203,-0.2 2,-0.4 -0.997 65.3-175.1-143.1 130.6 -10.5 -52.6 13.8 22 22 X A E -Ab 29 226A 0 203,-2.2 205,-2.5 -2,-0.4 7,-0.2 -0.985 22.7-175.3-135.5 131.3 -9.9 -56.3 14.2 23 23 X V E >>> +A 28 0A 5 5,-3.1 5,-2.0 -2,-0.4 4,-0.7 -0.806 17.5 179.5-116.6 84.9 -7.1 -58.7 13.6 24 24 X P T 345S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 204,-0.1 0.720 79.3 51.1 -63.9 -26.4 -8.9 -62.0 14.4 25 25 X A T 345S+ 0 0 94 1,-0.2 203,-0.0 -3,-0.1 -2,-0.0 0.820 117.4 39.8 -75.8 -33.4 -5.9 -64.2 13.7 26 26 X R T <45S- 0 0 139 -3,-0.6 -1,-0.2 2,-0.1 -3,-0.0 0.386 110.6-122.4 -95.6 -0.2 -3.8 -62.1 16.0 27 27 X G T <5 + 0 0 62 -4,-0.7 2,-0.5 1,-0.2 -2,-0.1 0.599 59.9 149.8 70.2 14.3 -6.6 -61.7 18.6 28 28 X L E < +A 23 0A 32 -5,-2.0 -5,-3.1 2,-0.0 2,-0.4 -0.694 19.9 176.7 -90.5 125.5 -6.4 -57.9 18.3 29 29 X R E +A 22 0A 116 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.990 2.6 179.3-129.2 124.3 -9.6 -55.8 18.8 30 30 X L E -A 21 0A 4 -9,-2.7 -10,-2.9 -2,-0.4 -9,-2.5 -0.990 14.3-148.9-128.0 129.8 -9.9 -52.0 18.8 31 31 X T E > -A 19 0A 25 -2,-0.4 4,-3.4 -12,-0.3 5,-0.2 -0.377 35.0-101.8 -83.7 170.2 -13.0 -49.9 19.3 32 32 X H H > S+ 0 0 3 -14,-1.8 4,-2.2 -17,-0.6 -15,-0.2 0.917 124.8 44.6 -59.2 -46.5 -13.6 -46.5 17.7 33 33 X A H > S+ 0 0 42 -17,-2.5 4,-1.7 -18,-0.2 -1,-0.2 0.870 116.3 48.2 -64.5 -37.7 -12.7 -44.6 20.9 34 34 X E H > S+ 0 0 81 -18,-0.5 4,-1.7 2,-0.2 -2,-0.2 0.921 111.3 48.4 -68.7 -47.0 -9.7 -46.9 21.4 35 35 X L H X S+ 0 0 2 -4,-3.4 4,-2.6 1,-0.2 -2,-0.2 0.926 110.9 52.1 -58.6 -46.4 -8.4 -46.6 17.8 36 36 X R H X S+ 0 0 19 -4,-2.2 4,-2.9 -5,-0.2 -1,-0.2 0.886 106.8 52.3 -57.9 -42.9 -8.7 -42.8 18.1 37 37 X A H X S+ 0 0 53 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.857 111.7 46.5 -62.9 -37.6 -6.7 -42.6 21.3 38 38 X R H X S+ 0 0 70 -4,-1.7 4,-2.5 2,-0.2 5,-0.3 0.879 111.9 50.7 -70.8 -39.6 -3.9 -44.6 19.6 39 39 X V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.925 112.1 48.5 -59.9 -44.9 -4.1 -42.4 16.6 40 40 X E H X S+ 0 0 67 -4,-2.9 4,-2.2 2,-0.2 105,-0.3 0.856 113.1 47.5 -62.0 -39.5 -3.9 -39.4 18.9 41 41 X A H X S+ 0 0 21 -4,-1.9 4,-1.5 2,-0.2 100,-0.3 0.907 112.7 45.4 -73.4 -45.4 -0.9 -40.8 20.8 42 42 X V H X S+ 0 0 3 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.869 113.7 52.9 -65.5 -37.1 1.2 -41.8 17.8 43 43 X A H X S+ 0 0 4 -4,-2.0 4,-2.4 -5,-0.3 -2,-0.2 0.976 110.5 44.9 -57.3 -57.1 0.4 -38.4 16.3 44 44 X A H X S+ 0 0 6 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.736 113.6 52.0 -63.2 -25.6 1.6 -36.5 19.4 45 45 X R H X S+ 0 0 26 -4,-1.5 4,-0.7 2,-0.2 -1,-0.2 0.887 109.7 47.4 -75.7 -43.5 4.7 -38.7 19.5 46 46 X L H <>S+ 0 0 12 -4,-2.4 5,-1.6 1,-0.2 3,-0.3 0.844 114.4 48.7 -64.0 -34.4 5.5 -38.0 15.8 47 47 X H H ><5S+ 0 0 68 -4,-2.4 3,-2.5 1,-0.2 -2,-0.2 0.864 103.3 59.5 -71.6 -39.8 5.0 -34.3 16.6 48 48 X A H 3<5S+ 0 0 51 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.688 100.5 57.9 -61.9 -19.1 7.2 -34.5 19.7 49 49 X D T 3<5S- 0 0 62 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.261 130.2 -97.0 -96.2 12.8 10.0 -35.6 17.2 50 50 X G T < 5S+ 0 0 40 -3,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.544 70.7 152.1 89.8 10.1 9.5 -32.3 15.3 51 51 X L < - 0 0 6 -5,-1.6 -1,-0.3 4,-0.0 -2,-0.1 -0.610 24.2-167.4 -77.1 133.8 7.2 -33.5 12.5 52 52 X R > - 0 0 109 -2,-0.3 3,-1.1 1,-0.1 26,-0.1 -0.686 27.0 -78.4-118.9 167.0 5.0 -30.6 11.2 53 53 X P T 3 S+ 0 0 55 0, 0.0 26,-0.3 0, 0.0 -1,-0.1 -0.248 110.8 24.5 -63.2 155.9 1.9 -30.2 9.0 54 54 X Q T 3 S+ 0 0 78 24,-2.2 2,-0.3 1,-0.2 25,-0.2 0.339 88.9 131.0 69.0 -4.8 2.2 -30.4 5.2 55 55 X Q < - 0 0 55 -3,-1.1 25,-2.8 1,-0.1 2,-0.5 -0.623 59.3-123.5 -78.2 136.9 5.4 -32.4 5.5 56 56 X R E -i 80 0B 66 45,-0.4 47,-2.5 -2,-0.3 48,-0.9 -0.704 26.8-173.4 -90.2 124.2 5.5 -35.5 3.3 57 57 X V E -ij 81 104B 0 23,-2.3 25,-3.0 -2,-0.5 48,-0.2 -0.971 17.1-139.2-119.6 119.3 6.0 -38.9 5.0 58 58 X A E -ij 82 105B 0 46,-1.9 48,-3.4 -2,-0.5 2,-0.5 -0.473 13.0-158.1 -69.5 142.0 6.5 -42.1 3.0 59 59 X V E +ij 83 106B 5 23,-3.2 25,-2.7 46,-0.2 2,-0.6 -0.954 14.8 173.7-127.0 113.3 4.7 -45.2 4.3 60 60 X V E +ij 84 107B 0 46,-3.0 48,-2.2 -2,-0.5 49,-0.1 -0.914 31.1 113.1-122.0 100.1 6.1 -48.5 3.1 61 61 X A - 0 0 10 -2,-0.6 144,-0.1 23,-0.5 145,-0.1 -0.964 61.3-108.1-163.8 145.8 4.4 -51.5 4.8 62 62 X P - 0 0 67 0, 0.0 5,-0.2 0, 0.0 167,-0.1 -0.355 65.1 -66.9 -67.6 161.7 2.2 -54.5 4.2 63 63 X N S S+ 0 0 16 166,-0.2 2,-0.3 165,-0.2 3,-0.1 -0.225 74.6 138.1 -54.9 133.7 -1.4 -54.3 5.6 64 64 X S > - 0 0 17 1,-0.1 4,-1.9 -3,-0.1 3,-0.3 -0.959 64.8-106.5-169.8 159.1 -1.7 -54.3 9.4 65 65 X A H > S+ 0 0 5 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.916 119.8 53.9 -53.4 -44.7 -3.5 -52.7 12.4 66 66 X D H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.795 105.9 49.5 -66.1 -33.3 -0.3 -50.8 13.1 67 67 X V H > S+ 0 0 3 -3,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.851 110.8 50.7 -77.4 -32.8 0.1 -49.3 9.6 68 68 X V H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.956 112.3 47.3 -62.1 -51.8 -3.6 -48.1 9.7 69 69 X I H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.929 115.1 47.0 -52.5 -48.0 -2.8 -46.6 13.1 70 70 X A H X S+ 0 0 1 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.924 112.3 47.0 -64.4 -49.0 0.3 -45.0 11.7 71 71 X I H X S+ 0 0 2 -4,-3.0 4,-1.9 2,-0.2 -1,-0.2 0.912 116.9 44.0 -60.0 -45.4 -1.2 -43.6 8.5 72 72 X L H X S+ 0 0 1 -4,-2.5 4,-2.9 -5,-0.2 -1,-0.2 0.870 112.5 53.1 -69.9 -36.4 -4.2 -42.1 10.4 73 73 X A H X S+ 0 0 2 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.939 109.1 49.0 -59.6 -49.7 -1.9 -40.8 13.1 74 74 X L H X>S+ 0 0 10 -4,-2.9 4,-1.5 1,-0.2 5,-1.3 0.875 114.0 46.9 -56.7 -40.7 0.3 -39.1 10.4 75 75 X H H <5S+ 0 0 2 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.899 108.9 52.8 -69.7 -42.7 -2.9 -37.6 8.9 76 76 X R H <5S+ 0 0 13 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.858 107.8 54.0 -60.1 -36.4 -4.3 -36.5 12.3 77 77 X L H <5S- 0 0 7 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.910 120.9-108.3 -61.7 -44.9 -1.0 -34.7 12.9 78 78 X G T <5S+ 0 0 11 -4,-1.5 -24,-2.2 1,-0.3 -3,-0.2 0.169 75.6 130.3 128.8 -13.0 -1.3 -32.8 9.6 79 79 X A < - 0 0 1 -5,-1.3 -1,-0.3 -26,-0.3 -23,-0.2 -0.144 59.7-118.4 -64.6 163.5 1.5 -34.6 7.7 80 80 X V E -i 56 0B 3 -25,-2.8 -23,-2.3 77,-0.1 77,-0.2 -0.907 23.4-144.2-112.2 103.6 0.9 -36.0 4.2 81 81 X P E -i 57 0B 0 0, 0.0 77,-2.9 0, 0.0 2,-0.7 -0.456 5.3-157.5 -64.6 132.4 1.3 -39.8 4.0 82 82 X A E -ik 58 158B 0 -25,-3.0 -23,-3.2 75,-0.2 2,-0.5 -0.925 15.1-152.0-111.8 101.9 2.9 -41.1 0.8 83 83 X L E -ik 59 159B 3 75,-2.2 77,-0.7 -2,-0.7 2,-0.4 -0.643 16.2-174.3 -86.5 121.5 1.7 -44.7 0.5 84 84 X L E -i 60 0B 1 -25,-2.7 -23,-0.5 -2,-0.5 123,-0.1 -0.943 30.8-109.2-123.9 134.7 4.1 -46.9 -1.4 85 85 X N > - 0 0 20 -2,-0.4 3,-1.5 1,-0.2 -25,-0.1 -0.424 21.4-149.0 -58.8 120.0 3.8 -50.6 -2.5 86 86 X P T 3 S+ 0 0 26 0, 0.0 -1,-0.2 0, 0.0 7,-0.1 0.680 93.1 69.3 -67.0 -17.5 6.3 -52.7 -0.3 87 87 X R T 3 S+ 0 0 103 403,-0.1 3,-0.1 2,-0.1 -2,-0.1 0.525 77.1 107.9 -79.2 -6.4 6.8 -55.1 -3.3 88 88 X L S < S- 0 0 13 -3,-1.5 2,-0.1 1,-0.1 -4,-0.0 -0.326 85.2 -89.6 -64.1 153.3 8.6 -52.3 -5.2 89 89 X K >> - 0 0 131 1,-0.1 4,-2.4 4,-0.0 3,-0.6 -0.390 33.0-117.2 -67.0 142.3 12.4 -52.8 -5.6 90 90 X S H 3> S+ 0 0 37 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.883 115.8 48.8 -42.8 -52.4 14.6 -51.2 -2.9 91 91 X A H 3> S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.840 110.6 51.3 -60.8 -36.6 16.3 -48.8 -5.3 92 92 X E H <> S+ 0 0 59 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.908 109.9 48.5 -68.4 -43.5 12.9 -47.7 -6.7 93 93 X L H X S+ 0 0 2 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.877 112.6 49.4 -63.0 -39.9 11.5 -47.0 -3.3 94 94 X A H X S+ 0 0 5 -4,-2.1 4,-1.8 -5,-0.3 -2,-0.2 0.904 109.9 50.3 -67.1 -42.2 14.6 -45.0 -2.4 95 95 X E H X S+ 0 0 65 -4,-2.1 4,-3.4 1,-0.2 -2,-0.2 0.883 109.3 50.8 -65.2 -40.0 14.4 -42.9 -5.6 96 96 X L H X S+ 0 0 8 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.789 109.1 50.9 -69.5 -30.2 10.8 -42.0 -5.1 97 97 X I H <>S+ 0 0 2 -4,-1.4 5,-1.8 2,-0.2 -1,-0.2 0.829 115.6 42.9 -74.3 -34.1 11.4 -40.8 -1.5 98 98 X K H ><5S+ 0 0 51 -4,-1.8 3,-1.8 3,-0.2 -2,-0.2 0.937 112.3 53.9 -69.5 -50.0 14.3 -38.7 -2.8 99 99 X R H 3<5S+ 0 0 142 -4,-3.4 -2,-0.2 1,-0.3 -3,-0.2 0.817 112.4 44.6 -50.4 -38.3 12.2 -37.6 -5.8 100 100 X G T 3<5S- 0 0 2 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.276 103.2-127.1 -97.8 9.4 9.4 -36.4 -3.4 101 101 X E T < 5 - 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