==== 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 2QW0 . COMPND 2 MOLECULE: 4-CHLOROBENZOATE COA LIGASE; . 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) . 21665.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 15.1 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 . 4 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 . 1 0.2 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 . 38 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 23.7 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 2 1 2 1 3 2 1 1 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 . 5 4 0 2 2 2 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 . 2 0 1 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 0 107 0, 0.0 2,-0.5 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0 164.8 -15.9 -30.4 3.3 2 2 X Q - 0 0 35 171,-0.1 174,-0.2 170,-0.1 2,-0.0 -0.912 360.0-156.2-122.2 103.4 -15.6 -33.5 5.5 3 3 X T > - 0 0 8 -2,-0.5 4,-3.2 172,-0.1 5,-0.2 -0.226 30.7-104.0 -71.3 166.6 -12.0 -34.7 5.8 4 4 X V H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.971 123.9 49.6 -53.2 -55.4 -10.8 -38.2 6.5 5 5 X N H > S+ 0 0 4 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.901 112.2 47.1 -53.3 -45.5 -9.9 -37.2 10.1 6 6 X E H > S+ 0 0 38 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.924 109.5 53.3 -61.6 -43.1 -13.3 -35.5 10.5 7 7 X M H X S+ 0 0 6 -4,-3.2 4,-1.8 1,-0.2 -2,-0.2 0.911 115.9 40.5 -59.6 -39.2 -15.2 -38.6 9.1 8 8 X L H X S+ 0 0 5 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.860 113.8 53.0 -79.9 -34.4 -13.3 -40.8 11.6 9 9 X R H X S+ 0 0 101 -4,-2.9 4,-1.4 -5,-0.3 -2,-0.2 0.939 110.9 46.9 -62.0 -45.4 -13.6 -38.3 14.4 10 10 X R H X S+ 0 0 90 -4,-3.2 4,-1.8 1,-0.2 3,-0.5 0.930 109.9 53.0 -68.3 -40.1 -17.4 -38.1 14.0 11 11 X A H >X S+ 0 0 0 -4,-1.8 4,-2.6 -5,-0.3 3,-0.6 0.947 104.6 56.3 -57.1 -52.3 -17.8 -41.8 13.8 12 12 X A H 3< S+ 0 0 11 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.811 106.9 49.8 -50.2 -36.0 -15.9 -42.2 17.1 13 13 X T H 3< S+ 0 0 93 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.871 114.9 43.8 -73.4 -32.4 -18.4 -39.9 18.8 14 14 X R H << S+ 0 0 101 -4,-1.8 -2,-0.2 -3,-0.6 -1,-0.2 0.807 132.8 17.4 -82.0 -26.9 -21.4 -41.9 17.4 15 15 X A >< + 0 0 0 -4,-2.6 3,-2.3 -5,-0.2 17,-0.6 -0.190 69.7 154.8-140.3 51.8 -20.0 -45.4 18.1 16 16 X P T 3 S+ 0 0 48 0, 0.0 17,-3.4 0, 0.0 18,-0.5 0.793 80.6 37.1 -59.6 -33.9 -17.2 -45.1 20.6 17 17 X D T 3 S+ 0 0 136 15,-0.2 2,-0.2 14,-0.2 -5,-0.0 0.283 91.6 105.6-103.0 9.6 -17.5 -48.6 22.0 18 18 X H S < S- 0 0 42 -3,-2.3 14,-2.1 -6,-0.1 2,-0.4 -0.636 86.2 -92.9 -84.7 150.8 -18.3 -50.4 18.7 19 19 X C E +A 31 0A 24 12,-0.3 12,-0.3 -2,-0.2 3,-0.1 -0.503 45.7 172.1 -68.9 119.4 -15.4 -52.5 17.2 20 20 X A E + 0 0 0 10,-2.8 202,-3.4 -2,-0.4 2,-0.5 0.902 67.4 25.8 -87.6 -51.4 -13.4 -50.4 14.7 21 21 X L E -Ab 30 222A 1 9,-2.2 9,-2.8 200,-0.2 2,-0.5 -0.966 63.4-173.5-124.9 121.4 -10.5 -52.8 13.9 22 22 X A E -Ab 29 223A 0 200,-2.5 202,-2.9 -2,-0.5 7,-0.2 -0.972 8.5-178.9-117.6 126.5 -10.5 -56.6 14.2 23 23 X V E > +A 28 0A 2 5,-4.2 5,-2.7 -2,-0.5 4,-0.3 -0.802 3.5 178.4-117.2 86.7 -7.4 -58.7 13.7 24 24 X P T > 5S+ 0 0 30 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.832 78.9 62.1 -62.7 -30.1 -8.8 -62.2 14.1 25 25 X A T 3 5S+ 0 0 83 199,-0.3 -2,-0.0 1,-0.2 200,-0.0 0.976 113.4 31.5 -51.6 -59.1 -5.2 -63.5 13.4 26 26 X R T 3 5S- 0 0 118 -3,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.253 111.2-116.2 -88.2 12.5 -3.6 -61.8 16.4 27 27 X G T < 5 + 0 0 68 -3,-0.8 2,-0.4 -4,-0.3 -2,-0.1 0.925 69.1 148.6 48.5 48.4 -6.8 -62.1 18.5 28 28 X L E < +A 23 0A 34 -5,-2.7 -5,-4.2 2,-0.0 2,-0.4 -0.948 24.8 171.1-120.3 129.3 -6.9 -58.3 18.5 29 29 X R E -A 22 0A 122 -2,-0.4 2,-0.4 -7,-0.2 -7,-0.2 -1.000 8.2-170.7-134.4 139.8 -9.9 -55.9 18.5 30 30 X L E -A 21 0A 8 -9,-2.8 -10,-2.8 -2,-0.4 -9,-2.2 -0.994 15.9-139.1-127.6 130.7 -10.1 -52.2 19.0 31 31 X T E > -A 19 0A 28 -2,-0.4 4,-2.5 -12,-0.3 -12,-0.3 -0.273 35.1-102.6 -71.4 169.5 -13.2 -50.1 19.4 32 32 X H H > S+ 0 0 7 -14,-2.1 4,-2.3 -17,-0.6 -15,-0.2 0.890 124.8 49.5 -59.1 -44.3 -13.6 -46.7 17.7 33 33 X A H > S+ 0 0 38 -17,-3.4 4,-2.3 -18,-0.2 -1,-0.2 0.901 112.4 47.6 -60.6 -43.0 -12.8 -44.9 21.0 34 34 X E H > S+ 0 0 82 -18,-0.5 4,-1.6 2,-0.2 -2,-0.2 0.892 109.8 52.8 -69.8 -37.2 -9.7 -47.1 21.5 35 35 X L H X S+ 0 0 5 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.903 108.5 50.5 -65.9 -40.9 -8.7 -46.5 17.9 36 36 X R H X S+ 0 0 25 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.965 106.0 56.4 -53.2 -53.9 -8.9 -42.7 18.3 37 37 X A H X S+ 0 0 54 -4,-2.3 4,-2.0 1,-0.3 -2,-0.2 0.838 110.8 42.9 -53.8 -40.3 -6.8 -42.9 21.5 38 38 X R H X S+ 0 0 42 -4,-1.6 4,-2.7 2,-0.2 5,-0.4 0.891 111.7 54.0 -72.5 -40.4 -3.9 -44.6 19.7 39 39 X V H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.919 112.0 46.9 -57.2 -41.6 -4.2 -42.3 16.7 40 40 X E H X S+ 0 0 64 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.922 114.1 46.0 -65.1 -45.0 -3.9 -39.3 19.2 41 41 X A H X S+ 0 0 20 -4,-2.0 4,-1.6 -5,-0.2 99,-0.4 0.900 114.0 45.6 -71.0 -43.5 -0.9 -40.8 21.0 42 42 X V H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.889 113.9 54.0 -64.1 -36.9 1.1 -41.8 18.0 43 43 X A H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.4 3,-0.4 0.980 109.0 45.2 -56.3 -59.6 0.2 -38.3 16.6 44 44 X A H X S+ 0 0 7 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.812 112.2 54.5 -54.1 -33.8 1.5 -36.4 19.6 45 45 X R H X S+ 0 0 28 -4,-1.6 4,-0.6 2,-0.2 -1,-0.2 0.865 108.4 45.3 -74.2 -41.1 4.6 -38.6 19.6 46 46 X L H <>S+ 0 0 0 -4,-1.9 5,-1.6 -3,-0.4 3,-0.4 0.861 114.9 50.3 -65.3 -38.7 5.6 -37.9 16.0 47 47 X H H ><5S+ 0 0 45 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.879 105.4 55.5 -69.4 -40.2 4.9 -34.2 16.7 48 48 X A H 3<5S+ 0 0 52 -4,-2.6 -1,-0.2 92,-0.3 -2,-0.2 0.690 104.2 57.1 -62.2 -19.0 7.1 -34.4 19.8 49 49 X D T 3<5S- 0 0 61 -4,-0.6 -1,-0.2 -3,-0.4 -2,-0.2 0.398 129.5 -90.7 -93.2 1.1 9.8 -35.6 17.4 50 50 X G T < 5S+ 0 0 31 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.115 77.7 141.1 115.5 -20.6 9.7 -32.6 15.1 51 51 X L < - 0 0 2 -5,-1.6 -1,-0.3 1,-0.0 -2,-0.1 -0.324 28.7-174.9 -58.1 131.4 7.2 -33.7 12.5 52 52 X R > - 0 0 105 1,-0.1 3,-1.3 26,-0.1 26,-0.1 -0.812 32.1 -72.2-127.1 163.3 4.9 -30.8 11.4 53 53 X P T 3 S+ 0 0 54 0, 0.0 26,-0.3 0, 0.0 -1,-0.1 -0.198 112.5 21.5 -54.7 150.4 1.8 -30.3 9.2 54 54 X Q T 3 S+ 0 0 71 24,-2.1 2,-0.3 1,-0.3 25,-0.1 0.235 87.9 129.2 72.1 -7.3 2.2 -30.5 5.3 55 55 X Q < - 0 0 58 -3,-1.3 25,-2.6 1,-0.1 2,-0.4 -0.601 61.8-119.9 -75.8 135.5 5.5 -32.5 5.6 56 56 X R E -i 80 0B 64 45,-0.3 47,-2.1 -2,-0.3 48,-1.1 -0.635 28.3-170.7 -85.6 127.4 5.5 -35.6 3.5 57 57 X V E -ij 81 104B 1 23,-2.2 25,-2.8 -2,-0.4 48,-0.2 -0.980 15.5-138.0-121.9 123.1 6.0 -39.0 5.2 58 58 X A E -ij 82 105B 0 46,-2.6 48,-3.3 -2,-0.5 2,-0.4 -0.482 13.5-161.5 -73.7 143.4 6.5 -42.2 3.3 59 59 X V E +ij 83 106B 5 23,-2.7 25,-2.8 46,-0.2 2,-0.5 -0.973 14.0 171.5-131.7 118.7 4.7 -45.3 4.4 60 60 X V E +ij 84 107B 6 46,-2.7 48,-1.8 -2,-0.4 25,-0.1 -0.906 29.7 116.5-129.6 98.0 6.0 -48.7 3.3 61 61 X A - 0 0 12 23,-0.5 141,-0.2 -2,-0.5 142,-0.1 -0.972 60.7-109.2-159.8 148.2 4.3 -51.6 5.0 62 62 X P - 0 0 64 0, 0.0 5,-0.2 0, 0.0 164,-0.1 -0.336 65.7 -69.3 -66.2 160.3 2.1 -54.7 4.3 63 63 X N S S+ 0 0 15 163,-0.2 2,-0.3 162,-0.2 3,-0.1 -0.238 74.6 137.7 -55.5 141.0 -1.5 -54.4 5.7 64 64 X S > - 0 0 16 1,-0.1 4,-1.7 -3,-0.1 5,-0.2 -0.943 66.0-105.0-176.9 158.8 -1.9 -54.4 9.5 65 65 X A H > S+ 0 0 4 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.907 119.6 56.5 -59.3 -36.2 -3.6 -52.9 12.5 66 66 X D H > S+ 0 0 19 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.870 105.0 46.8 -69.3 -39.7 -0.3 -51.1 13.2 67 67 X V H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.816 108.6 56.7 -71.6 -30.8 0.0 -49.4 9.8 68 68 X V H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 5,-0.3 0.938 109.8 46.6 -62.9 -43.1 -3.6 -48.2 9.9 69 69 X I H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.960 112.8 48.3 -64.2 -49.4 -2.8 -46.5 13.2 70 70 X A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.904 112.3 48.8 -57.5 -44.1 0.4 -45.0 11.9 71 71 X I H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.934 115.1 42.3 -66.2 -47.6 -1.3 -43.7 8.7 72 72 X L H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.830 112.5 56.7 -66.5 -31.4 -4.3 -42.1 10.5 73 73 X A H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.3 -2,-0.2 0.950 108.4 46.1 -61.0 -51.0 -1.8 -40.8 13.1 74 74 X L H X>S+ 0 0 1 -4,-2.7 4,-2.2 2,-0.2 5,-1.2 0.914 114.9 47.2 -56.2 -47.1 0.1 -39.0 10.4 75 75 X H H <5S+ 0 0 2 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.923 111.9 50.2 -63.8 -43.8 -3.1 -37.6 8.9 76 76 X R H <5S+ 0 0 13 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.874 109.3 51.6 -60.6 -41.8 -4.4 -36.5 12.3 77 77 X L H <5S- 0 0 2 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.939 120.8-109.8 -59.0 -46.7 -1.0 -34.8 13.1 78 78 X G T <5S+ 0 0 8 -4,-2.2 -24,-2.1 1,-0.4 -3,-0.2 0.148 74.4 131.3 130.9 -14.1 -1.3 -32.9 9.7 79 79 X A < - 0 0 1 -5,-1.2 -1,-0.4 -26,-0.3 -23,-0.2 -0.201 60.2-115.8 -66.5 163.2 1.6 -34.7 7.9 80 80 X V E -i 56 0B 2 -25,-2.6 -23,-2.2 76,-0.1 2,-0.2 -0.890 24.5-141.8-110.9 104.4 0.9 -36.0 4.3 81 81 X P E -i 57 0B 0 0, 0.0 76,-3.3 0, 0.0 2,-0.6 -0.447 9.8-163.6 -69.9 131.2 1.1 -39.8 4.0 82 82 X A E -ik 58 157B 0 -25,-2.8 -23,-2.7 74,-0.2 2,-0.5 -0.941 15.0-153.5-115.2 104.2 2.7 -41.1 0.8 83 83 X L E -ik 59 158B 4 74,-2.2 76,-0.7 -2,-0.6 2,-0.4 -0.683 13.2-170.7 -93.3 124.0 1.7 -44.8 0.6 84 84 X L E -i 60 0B 2 -25,-2.8 -23,-0.5 -2,-0.5 120,-0.1 -0.895 30.8-107.3-122.4 135.5 4.1 -47.1 -1.3 85 85 X N > - 0 0 20 -2,-0.4 3,-1.6 1,-0.2 8,-0.0 -0.419 23.2-147.3 -55.8 119.7 3.8 -50.7 -2.4 86 86 X P T 3 S+ 0 0 29 0, 0.0 -1,-0.2 0, 0.0 7,-0.1 0.661 93.7 71.9 -68.6 -10.3 6.1 -52.7 -0.2 87 87 X R T 3 S+ 0 0 171 2,-0.0 400,-0.1 400,-0.0 -2,-0.1 0.555 75.6 105.8 -79.5 -11.0 6.7 -55.0 -3.2 88 88 X L S < S- 0 0 18 -3,-1.6 2,-0.1 1,-0.1 398,-0.1 -0.202 82.6 -92.4 -61.0 159.8 8.8 -52.3 -5.0 89 89 X K > - 0 0 98 1,-0.1 4,-2.5 4,-0.0 5,-0.3 -0.434 28.1-117.5 -73.0 149.6 12.6 -52.6 -5.2 90 90 X S H > S+ 0 0 52 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.945 118.8 51.4 -46.0 -54.0 14.8 -51.1 -2.5 91 91 X A H > S+ 0 0 75 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.898 110.4 48.6 -48.6 -47.4 16.3 -48.9 -5.3 92 92 X E H > S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.886 113.4 44.9 -68.4 -42.7 12.8 -47.8 -6.5 93 93 X L H X S+ 0 0 6 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.888 112.4 51.8 -67.1 -42.3 11.5 -46.8 -3.1 94 94 X A H X S+ 0 0 4 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.918 111.8 48.0 -62.6 -40.1 14.7 -45.0 -2.1 95 95 X E H X S+ 0 0 66 -4,-2.2 4,-3.1 -5,-0.3 -2,-0.2 0.890 111.4 49.2 -68.5 -39.7 14.4 -43.1 -5.3 96 96 X L H X S+ 0 0 9 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.901 112.3 47.2 -68.5 -40.8 10.7 -42.2 -4.8 97 97 X I H <>S+ 0 0 1 -4,-2.6 5,-1.5 2,-0.2 -2,-0.2 0.889 113.8 49.8 -64.9 -40.2 11.3 -41.0 -1.3 98 98 X K H ><5S+ 0 0 58 -4,-2.3 3,-1.6 -5,-0.2 -2,-0.2 0.979 114.9 42.3 -59.2 -57.9 14.4 -39.0 -2.6 99 99 X R H 3<5S+ 0 0 138 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.826 107.1 63.7 -56.2 -35.3 12.3 -37.4 -5.4 100 100 X G T 3<5S- 0 0 3 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.388 98.6-135.0 -73.8 5.8 9.4 -36.9 -3.1 101 101 X E T < 5 - 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