==== 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 2QVX . 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 . 500 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21457.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 351 70.2 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 . 72 14.4 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 . 42 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 119 23.8 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 1 2 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 . 4 4 0 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 . 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 0 108 0, 0.0 2,-0.4 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 173.3 -15.9 30.2 -15.1 2 2 X Q - 0 0 34 173,-0.1 176,-0.3 172,-0.1 2,-0.0 -0.908 360.0-157.4-126.6 107.4 -15.6 33.3 -17.3 3 3 X T > - 0 0 12 -2,-0.4 4,-3.0 174,-0.1 5,-0.2 -0.249 30.5-103.8 -79.7 170.9 -11.9 34.5 -17.6 4 4 X V H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.956 122.5 48.6 -57.5 -50.5 -10.7 38.0 -18.5 5 5 X N H > S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.922 113.1 47.4 -55.7 -42.5 -9.8 37.0 -22.0 6 6 X E H > S+ 0 0 35 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.898 109.9 52.6 -70.9 -37.9 -13.2 35.3 -22.5 7 7 X M H X S+ 0 0 7 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.921 114.4 42.8 -60.5 -41.0 -15.0 38.4 -21.1 8 8 X L H X S+ 0 0 5 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.805 113.2 51.8 -76.8 -31.0 -13.3 40.7 -23.5 9 9 X R H X S+ 0 0 98 -4,-2.2 4,-1.3 -5,-0.3 -1,-0.2 0.852 108.2 50.0 -75.3 -36.5 -13.6 38.4 -26.4 10 10 X R H >X S+ 0 0 91 -4,-2.1 4,-2.3 2,-0.2 3,-0.7 0.966 110.8 51.4 -69.4 -45.3 -17.4 38.0 -26.0 11 11 X A H >X S+ 0 0 0 -4,-1.8 4,-3.0 1,-0.3 3,-0.8 0.969 103.9 56.4 -49.2 -64.6 -17.7 41.7 -25.8 12 12 X A H 3< S+ 0 0 10 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.801 109.1 48.5 -40.9 -34.8 -15.8 42.2 -29.0 13 13 X T H << S+ 0 0 95 -4,-1.3 -1,-0.2 -3,-0.7 -2,-0.2 0.888 114.7 44.0 -78.1 -35.5 -18.4 39.9 -30.7 14 14 X R H << S+ 0 0 102 -4,-2.3 -2,-0.2 -3,-0.8 -3,-0.2 0.924 133.3 18.0 -69.8 -43.6 -21.4 41.8 -29.3 15 15 X A S >< S+ 0 0 0 -4,-3.0 3,-2.8 -5,-0.2 17,-0.7 -0.233 71.5 155.0-124.0 51.1 -20.0 45.2 -30.0 16 16 X P T 3 S+ 0 0 50 0, 0.0 17,-3.1 0, 0.0 18,-0.4 0.787 78.9 37.7 -56.6 -33.9 -17.2 44.9 -32.6 17 17 X D T 3 S+ 0 0 136 15,-0.2 2,-0.3 14,-0.2 -5,-0.0 0.177 92.7 108.4-104.5 17.8 -17.4 48.4 -34.0 18 18 X H S < S- 0 0 43 -3,-2.8 14,-1.9 -6,-0.1 2,-0.3 -0.708 83.2 -92.5 -92.6 148.4 -18.1 50.2 -30.8 19 19 X C E +A 31 0A 25 -2,-0.3 12,-0.3 12,-0.3 3,-0.1 -0.411 46.6 168.9 -61.4 117.0 -15.4 52.5 -29.2 20 20 X A E + 0 0 0 10,-3.3 204,-3.6 -2,-0.3 2,-0.4 0.901 65.1 21.8 -93.2 -55.6 -13.4 50.4 -26.6 21 21 X L E -Ab 30 224A 4 9,-1.6 9,-2.4 202,-0.2 2,-0.4 -0.965 63.5-177.1-117.8 136.6 -10.5 52.7 -25.8 22 22 X A E -Ab 29 225A 0 202,-2.2 204,-2.9 -2,-0.4 7,-0.2 -0.978 16.6-173.6-127.5 143.7 -10.2 56.5 -26.1 23 23 X V E >> -A 28 0A 5 5,-2.4 5,-1.3 -2,-0.4 4,-0.6 -0.795 9.6-171.3-126.0 86.3 -7.3 58.8 -25.5 24 24 X P T >45S+ 0 0 32 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.874 81.9 55.4 -47.0 -46.5 -9.0 62.3 -26.0 25 25 X A T 345S+ 0 0 74 1,-0.2 3,-0.2 2,-0.1 203,-0.1 -0.772 113.3 31.9 -80.0 136.3 -5.6 63.9 -25.7 26 26 X R T 345S- 0 0 166 -2,-0.4 -1,-0.2 1,-0.2 0, 0.0 0.120 112.1-117.1 93.4 -19.6 -3.5 62.1 -28.4 27 27 X G T <<5 + 0 0 65 -3,-0.6 2,-0.4 -4,-0.6 -1,-0.2 0.950 63.2 145.6 50.9 65.7 -6.7 61.8 -30.5 28 28 X L E < +A 23 0A 37 -5,-1.3 -5,-2.4 -3,-0.2 2,-0.4 -0.996 21.0 171.9-136.4 130.4 -6.9 58.0 -30.6 29 29 X R E -A 22 0A 122 -2,-0.4 2,-0.4 -7,-0.2 -7,-0.2 -1.000 7.9-170.1-135.5 133.5 -10.0 55.7 -30.5 30 30 X L E -A 21 0A 7 -9,-2.4 -10,-3.3 -2,-0.4 -9,-1.6 -0.995 16.3-137.7-123.2 133.9 -10.1 52.0 -31.0 31 31 X T E > -A 19 0A 29 -2,-0.4 4,-1.7 -12,-0.3 -12,-0.3 -0.263 34.7-102.8 -69.1 168.7 -13.3 49.9 -31.5 32 32 X H H > S+ 0 0 6 -14,-1.9 4,-1.7 -17,-0.7 -15,-0.2 0.850 123.8 53.2 -59.0 -37.5 -13.6 46.6 -29.7 33 33 X A H > S+ 0 0 35 -17,-3.1 4,-2.2 -18,-0.3 3,-0.3 0.954 108.0 48.5 -64.5 -48.2 -12.8 44.8 -33.0 34 34 X E H > S+ 0 0 76 -18,-0.4 4,-2.1 1,-0.3 -1,-0.2 0.831 108.7 54.9 -65.2 -32.4 -9.6 46.8 -33.5 35 35 X L H X S+ 0 0 5 -4,-1.7 4,-2.5 2,-0.2 -1,-0.3 0.824 104.6 52.7 -72.5 -34.6 -8.5 46.1 -30.0 36 36 X R H X S+ 0 0 29 -4,-1.7 4,-3.4 -3,-0.3 5,-0.2 0.991 109.2 51.3 -53.5 -56.7 -8.9 42.3 -30.5 37 37 X A H X S+ 0 0 55 -4,-2.2 4,-2.1 1,-0.3 -2,-0.2 0.861 113.7 42.7 -56.9 -41.8 -6.7 42.6 -33.6 38 38 X R H X S+ 0 0 42 -4,-2.1 4,-2.1 2,-0.2 -1,-0.3 0.925 115.0 48.9 -70.2 -43.8 -4.0 44.5 -31.8 39 39 X V H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.936 113.1 50.2 -57.3 -43.0 -4.2 42.2 -28.7 40 40 X E H X S+ 0 0 54 -4,-3.4 4,-1.8 1,-0.2 105,-0.2 0.921 110.6 47.9 -60.2 -47.4 -4.0 39.2 -31.1 41 41 X A H X S+ 0 0 24 -4,-2.1 4,-1.2 -5,-0.2 100,-0.3 0.904 113.6 44.6 -70.2 -48.1 -1.0 40.4 -33.0 42 42 X V H >X S+ 0 0 3 -4,-2.1 4,-2.3 2,-0.2 3,-2.1 0.993 109.3 58.6 -51.7 -63.6 1.2 41.4 -30.0 43 43 X A H 3X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.3 -2,-0.2 0.814 112.1 39.9 -35.2 -46.5 0.2 38.1 -28.3 44 44 X A H 3X S+ 0 0 3 -4,-1.8 4,-2.1 2,-0.2 -1,-0.3 0.714 111.7 57.3 -80.6 -21.5 1.6 36.1 -31.2 45 45 X R H <>S+ 0 0 3 -4,-2.3 5,-1.1 1,-0.2 3,-0.9 0.867 114.0 55.1 -59.2 -41.4 5.7 37.8 -28.0 47 47 X H H ><5S+ 0 0 50 -4,-1.6 3,-1.7 -5,-0.5 -2,-0.2 0.903 102.9 54.6 -59.5 -42.6 4.9 34.1 -28.7 48 48 X A H 3<5S+ 0 0 53 -4,-2.1 -1,-0.2 93,-0.3 -2,-0.2 0.637 102.8 59.7 -68.3 -13.6 7.2 34.1 -31.7 49 49 X D T <<5S- 0 0 59 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.279 128.0 -89.4 -97.2 5.7 10.0 35.4 -29.4 50 50 X G T < 5S+ 0 0 36 -3,-1.7 -3,-0.2 1,-0.3 2,-0.1 -0.049 79.7 136.7 116.9 -32.4 9.9 32.4 -27.0 51 51 X L < - 0 0 3 -5,-1.1 -1,-0.3 1,-0.0 -2,-0.1 -0.309 29.4-177.9 -56.1 119.9 7.3 33.4 -24.4 52 52 X R > - 0 0 103 1,-0.2 3,-0.9 -2,-0.1 26,-0.1 -0.592 34.2 -67.6-113.3 174.5 4.9 30.5 -23.5 53 53 X P T 3 S+ 0 0 56 0, 0.0 26,-0.3 0, 0.0 -1,-0.2 -0.123 110.4 23.3 -65.0 160.2 1.9 30.2 -21.1 54 54 X Q T 3 S+ 0 0 68 24,-2.3 2,-0.5 1,-0.2 25,-0.2 0.370 86.6 128.3 67.6 -0.7 2.1 30.4 -17.3 55 55 X Q < - 0 0 54 -3,-0.9 25,-1.7 47,-0.0 2,-0.2 -0.760 61.5-121.1 -87.9 128.4 5.4 32.3 -17.4 56 56 X R E -i 80 0B 64 -2,-0.5 47,-2.5 45,-0.4 48,-1.0 -0.482 28.9-171.6 -77.7 134.0 5.4 35.5 -15.3 57 57 X V E -ij 81 104B 0 23,-2.2 25,-3.4 -2,-0.2 48,-0.2 -0.990 17.4-130.1-132.4 128.4 6.1 38.8 -17.0 58 58 X A E -ij 82 105B 0 46,-3.1 48,-4.2 -2,-0.4 2,-0.4 -0.420 15.0-165.6 -75.2 144.9 6.6 42.2 -15.4 59 59 X V E +ij 83 106B 6 23,-2.5 25,-2.4 46,-0.2 2,-0.6 -0.901 11.5 171.7-133.4 111.1 4.8 45.3 -16.4 60 60 X V E +ij 84 107B 0 46,-2.6 48,-2.2 -2,-0.4 49,-0.5 -0.930 31.9 118.2-117.5 101.8 6.2 48.6 -15.2 61 61 X A - 0 0 10 -2,-0.6 143,-0.2 23,-0.6 3,-0.1 -0.932 60.6-111.2-165.8 143.8 4.4 51.5 -16.9 62 62 X P - 0 0 67 0, 0.0 5,-0.2 0, 0.0 166,-0.1 -0.352 64.7 -71.7 -68.0 156.9 2.1 54.5 -16.3 63 63 X N S S+ 0 0 12 164,-0.2 2,-0.3 165,-0.2 3,-0.1 -0.211 74.2 138.1 -50.7 132.3 -1.5 54.2 -17.7 64 64 X S > - 0 0 14 1,-0.1 4,-1.6 -3,-0.1 3,-0.5 -0.972 65.0-103.3-168.3 163.8 -1.7 54.3 -21.5 65 65 X A H > S+ 0 0 6 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.928 118.5 56.8 -59.5 -39.5 -3.4 52.7 -24.5 66 66 X D H > S+ 0 0 23 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.775 105.1 48.6 -67.9 -28.3 -0.2 50.7 -25.2 67 67 X V H > S+ 0 0 3 -3,-0.5 4,-2.9 2,-0.2 5,-0.3 0.835 108.3 54.3 -81.8 -32.1 0.0 49.1 -21.8 68 68 X V H X S+ 0 0 1 -4,-1.6 4,-2.2 1,-0.2 5,-0.3 0.956 111.3 47.0 -60.3 -46.3 -3.6 48.1 -21.9 69 69 X I H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.899 114.5 46.8 -60.6 -39.3 -2.8 46.4 -25.2 70 70 X A H X S+ 0 0 1 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.915 111.3 48.8 -75.9 -43.7 0.3 44.8 -23.8 71 71 X I H X S+ 0 0 2 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.931 115.9 44.1 -60.9 -45.6 -1.2 43.5 -20.6 72 72 X L H X S+ 0 0 2 -4,-2.2 4,-2.2 -5,-0.3 -1,-0.2 0.845 109.8 55.8 -70.2 -30.8 -4.1 42.0 -22.5 73 73 X A H X S+ 0 0 0 -4,-1.8 4,-1.8 -5,-0.3 -1,-0.2 0.897 108.4 49.0 -69.0 -35.5 -1.9 40.6 -25.2 74 74 X L H X>S+ 0 0 1 -4,-2.1 4,-1.7 2,-0.2 5,-1.5 0.855 111.4 48.1 -67.2 -40.0 0.1 38.8 -22.5 75 75 X H H <5S+ 0 0 3 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.888 111.4 51.9 -67.1 -35.5 -3.1 37.4 -20.9 76 76 X R H <5S+ 0 0 11 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.827 108.1 49.6 -72.2 -35.6 -4.2 36.3 -24.3 77 77 X L H <5S- 0 0 5 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.883 122.5-109.5 -64.8 -38.6 -0.9 34.5 -25.0 78 78 X G T <5S+ 0 0 10 -4,-1.7 -24,-2.3 1,-0.3 -3,-0.2 0.232 72.1 137.6 122.3 -8.3 -1.4 32.8 -21.6 79 79 X A < - 0 0 1 -5,-1.5 -1,-0.3 -26,-0.3 -23,-0.2 -0.211 57.3-118.5 -65.5 160.0 1.5 34.6 -19.7 80 80 X V E -i 56 0B 3 -25,-1.7 -23,-2.2 77,-0.1 2,-0.2 -0.880 27.1-144.7-108.1 102.0 0.9 35.8 -16.2 81 81 X P E -i 57 0B 0 0, 0.0 77,-2.9 0, 0.0 2,-0.7 -0.484 5.9-156.8 -71.0 129.9 1.3 39.6 -16.1 82 82 X A E -ik 58 158B 0 -25,-3.4 -23,-2.5 -2,-0.2 2,-0.4 -0.881 13.1-154.3-109.0 102.2 2.9 41.0 -12.9 83 83 X L E -ik 59 159B 4 75,-2.2 77,-0.5 -2,-0.7 2,-0.4 -0.632 14.3-173.5 -90.5 128.4 1.8 44.6 -12.6 84 84 X L E -i 60 0B 1 -25,-2.4 -23,-0.6 -2,-0.4 122,-0.1 -0.939 31.7-106.1-130.4 134.5 4.1 46.9 -10.7 85 85 X N > - 0 0 22 -2,-0.4 3,-1.9 120,-0.2 -25,-0.1 -0.449 25.1-146.3 -60.9 118.4 3.8 50.5 -9.6 86 86 X P T 3 S+ 0 0 36 0, 0.0 -1,-0.2 0, 0.0 -26,-0.1 0.609 93.0 68.2 -64.3 -11.3 6.2 52.6 -11.8 87 87 X R T 3 S+ 0 0 151 2,-0.1 3,-0.1 22,-0.0 -2,-0.1 0.529 75.2 112.0 -89.2 -3.6 6.9 54.9 -8.9 88 88 X L S < S- 0 0 15 -3,-1.9 2,-0.2 1,-0.1 -4,-0.0 -0.184 82.1 -90.1 -58.5 156.9 8.9 52.2 -7.0 89 89 X K >> - 0 0 113 1,-0.1 4,-2.0 4,-0.0 3,-0.6 -0.522 31.7-118.9 -72.4 138.7 12.6 52.6 -6.6 90 90 X S H 3> S+ 0 0 40 1,-0.2 4,-2.1 2,-0.2 3,-0.4 0.914 117.0 51.9 -33.2 -62.0 14.7 51.1 -9.4 91 91 X A H 3> S+ 0 0 76 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.867 108.8 51.0 -44.7 -45.3 16.4 48.8 -6.8 92 92 X E H <> S+ 0 0 51 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.862 108.2 50.3 -67.4 -39.2 13.0 47.7 -5.5 93 93 X L H X S+ 0 0 6 -4,-2.0 4,-1.4 -3,-0.4 -1,-0.2 0.906 110.8 49.5 -68.2 -41.7 11.6 46.7 -8.9 94 94 X A H >X S+ 0 0 8 -4,-2.1 4,-2.8 -5,-0.3 3,-0.7 0.954 109.2 52.0 -62.3 -46.9 14.6 44.7 -9.7 95 95 X E H 3X S+ 0 0 104 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.868 109.8 49.8 -57.2 -37.2 14.4 42.9 -6.3 96 96 X L H 3< S+ 0 0 10 -4,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.714 111.0 48.9 -76.5 -23.2 10.7 42.0 -7.0 97 97 X I H <<>S+ 0 0 2 -4,-1.4 5,-1.1 -3,-0.7 4,-0.4 0.865 113.8 45.8 -81.6 -41.7 11.5 40.6 -10.5 98 98 X K H ><5S+ 0 0 28 -4,-2.8 3,-2.5 1,-0.2 -2,-0.2 0.997 116.5 43.9 -60.1 -62.3 14.4 38.5 -9.2 99 99 X R T 3<5S+ 0 0 54 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.842 111.5 61.2 -44.1 -35.0 12.3 37.2 -6.2 100 100 X G T 3 5S- 0 0 3 -4,-0.5 -1,-0.3 -5,-0.2 -2,-0.2 0.548 95.2-140.7 -73.1 -8.8 9.6 36.8 -8.9 101 101 X E T < 5 + 0 0 135 -3,-2.5 -45,-0.4 -4,-0.4 2,-0.3 0.943 40.0 179.3 35.3 62.9 11.5 34.3 -11.1 102 102 X M < - 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