==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 09-AUG-07 2QVZ . COMPND 2 MOLECULE: 4-CHLOROBENZOATE COA LIGASE/SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES SP.; . AUTHOR R.WU,A.S.REGER,J.CAO,A.M.GULICK,D.DUNAWAY-MARIANO . 498 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21443.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 14.7 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 . 3 0.6 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 . 2 0.4 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 . 34 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 23.5 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 1 0 2 1 2 1 3 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 1 6 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 1 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 1 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 0 103 0, 0.0 2,-0.4 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0 165.1 -15.8 30.3 -15.2 2 2 X Q - 0 0 35 170,-0.1 174,-0.2 171,-0.1 3,-0.0 -0.932 360.0-154.5-132.5 106.5 -15.5 33.4 -17.4 3 3 X T > - 0 0 9 -2,-0.4 4,-3.2 172,-0.1 5,-0.2 -0.166 30.7-102.5 -79.8 171.3 -11.9 34.7 -17.7 4 4 X V H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.989 125.1 48.5 -56.5 -57.3 -10.6 38.2 -18.4 5 5 X N H > S+ 0 0 2 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.893 113.6 46.1 -48.0 -49.4 -9.8 37.1 -22.0 6 6 X E H > S+ 0 0 38 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.913 110.3 53.0 -62.5 -42.8 -13.3 35.5 -22.4 7 7 X M H X S+ 0 0 7 -4,-3.2 4,-1.7 1,-0.2 -1,-0.2 0.931 116.3 40.2 -56.0 -41.7 -15.1 38.5 -20.9 8 8 X L H X S+ 0 0 6 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.853 114.7 51.4 -80.1 -34.4 -13.2 40.7 -23.4 9 9 X R H X S+ 0 0 99 -4,-2.9 4,-1.3 -5,-0.3 -2,-0.2 0.942 111.0 47.6 -64.9 -47.7 -13.5 38.3 -26.4 10 10 X R H >X S+ 0 0 91 -4,-3.0 4,-1.6 1,-0.2 3,-0.6 0.918 110.4 53.2 -62.6 -40.2 -17.3 38.0 -25.9 11 11 X A H 3X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.3 3,-0.3 0.917 103.9 56.3 -57.7 -48.9 -17.7 41.7 -25.6 12 12 X A H 3< S+ 0 0 12 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.784 107.2 49.2 -53.9 -32.8 -15.8 42.1 -28.9 13 13 X T H << S+ 0 0 96 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.814 114.4 45.1 -79.4 -29.5 -18.4 39.9 -30.7 14 14 X R H < S+ 0 0 98 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.837 132.6 16.3 -80.0 -30.3 -21.3 41.8 -29.2 15 15 X A >< + 0 0 0 -4,-2.5 3,-2.0 -5,-0.2 17,-0.6 -0.230 69.4 154.9-141.4 52.5 -19.9 45.3 -29.9 16 16 X P T 3 S+ 0 0 46 0, 0.0 17,-3.1 0, 0.0 18,-0.5 0.776 80.4 37.5 -58.1 -33.9 -17.1 45.0 -32.5 17 17 X D T 3 S+ 0 0 135 15,-0.2 2,-0.3 14,-0.2 -5,-0.0 0.282 91.0 105.7-105.6 6.3 -17.4 48.6 -33.8 18 18 X H S < S- 0 0 43 -3,-2.0 14,-2.0 -6,-0.1 2,-0.3 -0.645 86.1 -93.0 -82.6 146.9 -18.2 50.4 -30.5 19 19 X C E +A 31 0A 22 12,-0.3 12,-0.3 -2,-0.3 3,-0.1 -0.472 46.8 170.4 -62.7 120.0 -15.4 52.5 -29.0 20 20 X A E + 0 0 0 10,-2.8 202,-3.4 -2,-0.3 2,-0.5 0.853 66.5 30.7 -92.7 -53.3 -13.3 50.4 -26.5 21 21 X L E -Ab 30 222A 1 9,-2.4 9,-2.3 200,-0.2 2,-0.5 -0.955 63.4-176.5-117.8 124.9 -10.4 52.7 -25.8 22 22 X A E +Ab 29 223A 0 200,-2.8 202,-3.1 -2,-0.5 7,-0.2 -0.980 11.7 176.0-119.6 126.0 -10.4 56.5 -25.9 23 23 X V E >> -A 28 0A 4 5,-3.3 5,-2.1 -2,-0.5 4,-0.6 -0.783 9.6-175.8-121.8 83.6 -7.4 58.7 -25.4 24 24 X P T 45S+ 0 0 35 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.770 80.3 53.1 -55.6 -34.0 -8.9 62.2 -26.0 25 25 X A T 45S+ 0 0 99 199,-0.3 200,-0.0 1,-0.2 -2,-0.0 0.959 112.6 41.6 -63.2 -52.0 -5.5 63.9 -25.6 26 26 X R T 45S- 0 0 124 -3,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.396 109.2-119.0 -82.8 4.4 -3.7 61.7 -28.2 27 27 X G T <5 + 0 0 67 -4,-0.6 2,-0.7 -3,-0.4 -2,-0.1 0.757 66.0 150.2 62.5 27.1 -6.7 61.8 -30.6 28 28 X L E < +A 23 0A 34 -5,-2.1 -5,-3.3 2,-0.0 2,-0.4 -0.821 19.5 164.7-104.3 112.0 -6.7 58.0 -30.2 29 29 X R E -A 22 0A 119 -2,-0.7 2,-0.4 -7,-0.2 -7,-0.2 -0.972 8.8-176.4-117.8 142.0 -9.9 55.9 -30.4 30 30 X L E -A 21 0A 7 -9,-2.3 -10,-2.8 -2,-0.4 -9,-2.4 -0.998 17.4-138.4-135.0 128.2 -10.0 52.2 -30.8 31 31 X T E > -A 19 0A 26 -2,-0.4 4,-2.2 -12,-0.3 -12,-0.3 -0.240 33.5-101.2 -71.5 172.9 -13.1 50.0 -31.3 32 32 X H H > S+ 0 0 7 -14,-2.0 4,-2.5 -17,-0.6 -15,-0.2 0.941 124.6 46.4 -57.5 -53.4 -13.6 46.7 -29.5 33 33 X A H > S+ 0 0 39 -17,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.850 113.4 49.6 -58.1 -37.7 -12.7 44.7 -32.7 34 34 X E H > S+ 0 0 84 -18,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.870 109.5 51.1 -72.9 -35.1 -9.7 47.0 -33.3 35 35 X L H X S+ 0 0 5 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.929 109.6 51.1 -66.5 -44.2 -8.5 46.5 -29.7 36 36 X R H X S+ 0 0 23 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.926 106.1 54.6 -52.6 -49.9 -8.8 42.7 -30.1 37 37 X A H X S+ 0 0 55 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.885 111.2 44.7 -57.6 -41.6 -6.7 42.8 -33.3 38 38 X R H X S+ 0 0 49 -4,-1.7 4,-2.7 2,-0.2 5,-0.4 0.902 111.7 52.2 -67.7 -41.1 -3.9 44.6 -31.5 39 39 X V H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.933 111.8 48.0 -59.9 -43.1 -4.1 42.2 -28.5 40 40 X E H X S+ 0 0 71 -4,-3.1 4,-2.4 2,-0.2 -2,-0.2 0.893 113.8 46.7 -60.4 -42.4 -3.9 39.3 -31.0 41 41 X A H X S+ 0 0 21 -4,-2.0 4,-2.2 2,-0.2 99,-0.4 0.881 113.3 44.9 -74.6 -42.5 -0.9 40.8 -32.8 42 42 X V H X S+ 0 0 1 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.896 114.0 53.7 -66.1 -38.9 1.2 41.7 -29.8 43 43 X A H X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.4 -2,-0.2 0.960 111.2 44.0 -54.2 -56.0 0.3 38.3 -28.3 44 44 X A H X S+ 0 0 9 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.888 114.8 49.0 -58.2 -42.8 1.6 36.5 -31.5 45 45 X R H < S+ 0 0 36 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.837 110.5 50.3 -70.1 -35.9 4.7 38.6 -31.6 46 46 X L H <>S+ 0 0 5 -4,-2.4 5,-0.9 2,-0.2 3,-0.3 0.829 113.4 47.8 -66.7 -34.7 5.5 38.0 -28.0 47 47 X H H ><5S+ 0 0 38 -4,-1.9 3,-2.6 1,-0.2 4,-0.2 0.892 101.7 61.3 -71.3 -44.4 5.0 34.3 -28.7 48 48 X A T 3<5S+ 0 0 46 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.639 102.7 55.8 -59.3 -14.1 7.2 34.4 -31.7 49 49 X D T 3 5S- 0 0 64 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.2 0.186 128.4 -91.2-104.3 13.5 10.0 35.5 -29.3 50 50 X G T < 5S+ 0 0 35 -3,-2.6 2,-0.6 1,-0.2 -3,-0.2 0.779 72.0 146.0 87.5 29.7 9.7 32.5 -26.9 51 51 X L < - 0 0 1 -5,-0.9 -1,-0.2 -4,-0.2 28,-0.1 -0.896 28.4-165.9 -98.4 124.1 7.2 33.5 -24.2 52 52 X R > - 0 0 111 -2,-0.6 3,-1.3 1,-0.1 26,-0.1 -0.682 29.3 -83.1-107.3 158.6 5.1 30.6 -23.0 53 53 X P T 3 S+ 0 0 52 0, 0.0 26,-0.3 0, 0.0 -1,-0.1 -0.200 112.6 24.4 -51.4 151.7 1.8 30.3 -20.9 54 54 X Q T 3 S+ 0 0 69 24,-2.0 2,-0.4 1,-0.2 25,-0.1 0.300 87.8 128.2 68.2 -3.8 2.3 30.5 -17.1 55 55 X Q < - 0 0 56 -3,-1.3 25,-1.9 47,-0.1 2,-0.4 -0.678 62.7-122.0 -80.7 131.7 5.6 32.4 -17.4 56 56 X R E -i 80 0B 65 -2,-0.4 47,-2.7 45,-0.3 48,-1.0 -0.630 28.1-171.4 -82.9 125.6 5.5 35.5 -15.3 57 57 X V E -ij 81 104B 0 23,-2.0 25,-2.9 -2,-0.4 48,-0.2 -0.977 16.5-136.1-118.6 124.8 6.1 38.8 -17.1 58 58 X A E -ij 82 105B 0 46,-2.8 48,-3.1 -2,-0.5 2,-0.4 -0.488 13.7-159.5 -74.6 144.9 6.5 42.0 -15.1 59 59 X V E +ij 83 106B 5 23,-2.8 25,-3.0 46,-0.2 2,-0.4 -0.976 15.1 170.8-131.2 121.4 4.8 45.2 -16.2 60 60 X V E + j 0 107B 3 46,-2.7 48,-2.1 -2,-0.4 25,-0.1 -0.875 30.2 111.2-135.4 96.8 6.0 48.6 -15.1 61 61 X A - 0 0 13 23,-0.5 141,-0.1 -2,-0.4 3,-0.1 -0.971 61.5-104.9-163.9 147.8 4.4 51.6 -16.8 62 62 X P - 0 0 61 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.218 64.9 -66.5 -66.5 168.2 2.1 54.6 -16.2 63 63 X N S S+ 0 0 15 163,-0.2 2,-0.3 162,-0.2 3,-0.1 -0.355 75.7 133.3 -62.6 133.7 -1.5 54.4 -17.5 64 64 X S > - 0 0 19 1,-0.1 4,-1.6 -3,-0.1 5,-0.1 -0.967 66.5-104.3-170.1 165.6 -1.8 54.4 -21.3 65 65 X A H > S+ 0 0 5 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.886 118.8 55.2 -61.2 -38.3 -3.5 52.7 -24.3 66 66 X D H > S+ 0 0 17 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.891 106.4 47.7 -66.2 -41.5 -0.2 50.9 -25.1 67 67 X V H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.803 109.4 54.9 -70.4 -30.6 0.1 49.3 -21.7 68 68 X V H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 5,-0.3 0.948 110.0 46.4 -63.8 -49.7 -3.5 48.2 -21.8 69 69 X I H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.957 114.4 47.8 -55.8 -51.8 -2.8 46.4 -25.1 70 70 X A H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.881 112.6 47.4 -59.5 -44.0 0.4 44.9 -23.8 71 71 X I H X S+ 0 0 2 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.942 115.8 44.0 -62.5 -49.4 -1.2 43.6 -20.5 72 72 X L H X S+ 0 0 2 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.873 112.0 56.0 -63.6 -34.2 -4.2 42.1 -22.3 73 73 X A H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.944 106.4 48.0 -60.1 -53.2 -1.8 40.7 -24.9 74 74 X L H X>S+ 0 0 1 -4,-2.4 4,-1.8 2,-0.2 5,-1.4 0.847 113.8 47.7 -54.8 -40.7 0.3 38.8 -22.3 75 75 X H H <5S+ 0 0 2 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.909 109.9 52.2 -70.8 -42.1 -2.9 37.4 -20.8 76 76 X R H <5S+ 0 0 12 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.858 109.6 49.9 -58.8 -39.2 -4.3 36.4 -24.2 77 77 X L H <5S- 0 0 3 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.909 122.2-111.0 -64.0 -42.1 -1.0 34.5 -24.8 78 78 X G T <5S+ 0 0 8 -4,-1.8 -24,-2.0 1,-0.4 -3,-0.2 0.180 72.8 135.0 126.0 -12.2 -1.3 32.9 -21.5 79 79 X A < - 0 0 1 -5,-1.4 -1,-0.4 -26,-0.3 -23,-0.2 -0.241 58.9-117.2 -63.9 156.8 1.5 34.6 -19.7 80 80 X V E -i 56 0B 3 -25,-1.9 -23,-2.0 -3,-0.1 76,-0.2 -0.868 24.8-142.4-105.8 103.8 0.9 35.9 -16.1 81 81 X P E -i 57 0B 0 0, 0.0 76,-2.8 0, 0.0 2,-0.7 -0.451 8.4-160.6 -65.2 129.5 1.2 39.7 -15.9 82 82 X A E -ik 58 157B 0 -25,-2.9 -23,-2.8 -2,-0.2 2,-0.4 -0.933 14.7-153.0-112.0 105.4 2.8 40.9 -12.7 83 83 X L E -ik 59 158B 3 74,-2.1 76,-0.6 -2,-0.7 2,-0.4 -0.645 14.3-171.6 -89.4 126.4 1.7 44.6 -12.5 84 84 X L - 0 0 2 -25,-3.0 -23,-0.5 -2,-0.4 120,-0.1 -0.924 29.7-106.8-126.0 138.8 4.1 46.9 -10.6 85 85 X N > - 0 0 26 -2,-0.4 3,-1.6 1,-0.1 -25,-0.0 -0.458 20.9-149.2 -60.0 121.3 3.9 50.5 -9.4 86 86 X P T 3 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 0.673 93.8 70.7 -67.6 -15.9 6.2 52.7 -11.6 87 87 X R T 3 S+ 0 0 162 2,-0.0 3,-0.1 3,-0.0 -2,-0.1 0.620 77.8 109.2 -70.6 -15.0 6.7 55.0 -8.5 88 88 X L S < S- 0 0 28 -3,-1.6 2,-0.1 1,-0.1 -4,-0.0 -0.171 83.0 -92.0 -62.5 156.7 8.8 52.2 -6.9 89 89 X K > - 0 0 106 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.445 30.1-122.1 -65.4 139.9 12.6 52.5 -6.4 90 90 X S H > S+ 0 0 52 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.932 117.1 52.3 -41.5 -53.1 14.6 51.1 -9.2 91 91 X A H > S+ 0 0 76 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.911 109.3 48.7 -52.0 -48.2 16.2 48.9 -6.6 92 92 X E H > S+ 0 0 56 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.893 111.8 48.6 -60.1 -43.4 12.8 47.7 -5.3 93 93 X L H X S+ 0 0 7 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.863 112.4 48.1 -67.8 -38.6 11.5 46.9 -8.8 94 94 X A H X S+ 0 0 4 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.917 113.9 47.5 -68.5 -42.4 14.6 44.9 -9.7 95 95 X E H X S+ 0 0 76 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.918 111.8 49.1 -65.8 -44.0 14.4 43.0 -6.4 96 96 X L H X S+ 0 0 7 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.934 111.2 49.2 -62.3 -45.1 10.7 42.2 -6.8 97 97 X I H <>S+ 0 0 0 -4,-2.3 5,-1.4 2,-0.2 -1,-0.2 0.838 111.0 53.3 -59.5 -34.9 11.3 41.0 -10.4 98 98 X K H ><5S+ 0 0 41 -4,-1.9 3,-1.8 1,-0.2 -2,-0.2 0.972 109.9 44.1 -63.9 -57.1 14.2 38.9 -9.0 99 99 X R H 3<5S+ 0 0 128 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.849 109.8 59.1 -53.2 -38.4 12.1 37.1 -6.2 100 100 X G T 3<5S- 0 0 3 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.416 99.0-136.0 -75.2 2.4 9.3 36.6 -8.7 101 101 X E T < 5 - 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