==== 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 21-APR-08 3CW8 . COMPND 2 MOLECULE: 4-CHLOROBENZOYL COA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES SP.; . AUTHOR A.S.REGER,J.CAO,R.WU,D.DUNAWAY-MARIANO,A.M.GULICK . 501 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21315.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 14.8 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 . 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 . 35 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 123 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.6 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 1 1 3 3 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 0 6 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 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 98 0, 0.0 2,-0.4 0, 0.0 175,-0.1 0.000 360.0 360.0 360.0 164.0 15.9 31.1 3.6 2 2 X Q - 0 0 36 173,-0.1 177,-0.4 174,-0.1 2,-0.1 -0.987 360.0-152.1-119.7 121.9 15.2 34.0 6.0 3 3 X T > - 0 0 10 -2,-0.4 4,-2.3 175,-0.1 5,-0.2 -0.316 35.9 -97.0 -77.8 169.7 11.6 35.0 5.9 4 4 X V H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.963 128.2 51.5 -47.8 -50.2 10.6 38.6 6.6 5 5 X N H > S+ 0 0 14 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.886 110.1 46.8 -57.9 -44.7 9.9 37.5 10.2 6 6 X E H > S+ 0 0 36 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.845 109.6 53.5 -71.1 -34.4 13.2 35.8 10.6 7 7 X M H X S+ 0 0 7 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.918 114.9 41.3 -63.3 -42.7 15.2 38.7 9.2 8 8 X L H X S+ 0 0 26 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.851 113.3 53.8 -75.4 -35.6 13.5 41.1 11.7 9 9 X R H X S+ 0 0 85 -4,-2.5 4,-1.7 -5,-0.3 -2,-0.2 0.938 110.6 45.8 -62.5 -49.1 13.8 38.6 14.5 10 10 X R H X S+ 0 0 93 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.917 110.6 54.1 -61.5 -40.6 17.5 38.2 14.0 11 11 X A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.909 106.3 52.8 -58.5 -45.7 17.9 41.9 13.8 12 12 X A H < S+ 0 0 9 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.828 107.1 50.6 -60.0 -36.3 16.1 42.3 17.2 13 13 X T H < S+ 0 0 93 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.846 117.0 42.9 -69.0 -31.3 18.5 39.8 18.9 14 14 X R H < S+ 0 0 100 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.877 132.0 17.7 -82.0 -38.2 21.4 41.9 17.4 15 15 X A S >< S+ 0 0 0 -4,-2.9 3,-1.6 -5,-0.1 17,-0.6 -0.361 71.2 154.8-131.2 53.3 20.2 45.5 18.1 16 16 X P T 3 S+ 0 0 46 0, 0.0 17,-3.2 0, 0.0 18,-0.5 0.832 78.3 37.1 -56.0 -37.8 17.4 45.2 20.8 17 17 X D T 3 S+ 0 0 139 14,-0.2 2,-0.3 15,-0.2 -5,-0.0 0.257 92.6 103.9-103.8 9.3 17.7 48.7 22.2 18 18 X H S < S- 0 0 44 -3,-1.6 14,-2.1 -6,-0.1 2,-0.3 -0.661 86.6 -91.4 -85.8 150.2 18.5 50.6 18.9 19 19 X C E +A 31 0A 24 12,-0.3 12,-0.3 -2,-0.3 3,-0.1 -0.481 45.8 170.0 -65.6 122.2 15.6 52.6 17.3 20 20 X A E + 0 0 0 10,-3.2 205,-3.1 1,-0.3 2,-0.4 0.794 69.3 28.9 -96.4 -47.0 13.6 50.6 14.8 21 21 X L E -Ab 30 225A 1 9,-2.1 9,-2.7 203,-0.2 2,-0.4 -0.987 63.6-175.5-123.2 125.5 10.6 53.0 14.2 22 22 X A E +Ab 29 226A 0 203,-2.3 205,-2.1 -2,-0.4 7,-0.2 -0.976 9.0 178.7-119.3 128.6 10.8 56.8 14.4 23 23 X V E >>> -A 28 0A 5 5,-3.1 5,-2.1 -2,-0.4 3,-0.6 -0.751 8.9-179.9-126.6 84.9 7.7 58.9 14.0 24 24 X P G >45S+ 0 0 31 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.890 76.3 54.0 -57.1 -56.0 9.1 62.5 14.5 25 25 X A G 345S+ 0 0 103 1,-0.3 203,-0.0 2,-0.1 -2,-0.0 0.850 118.6 37.7 -42.8 -43.2 5.9 64.5 14.1 26 26 X R G <45S- 0 0 141 -3,-0.6 -1,-0.3 2,-0.1 3,-0.1 0.436 106.8-124.7 -96.4 -0.3 4.2 62.3 16.8 27 27 X G T <<5 + 0 0 66 -3,-1.6 2,-0.5 -4,-0.6 -2,-0.1 0.895 61.1 145.2 57.0 40.1 7.2 62.0 19.0 28 28 X L E < +A 23 0A 33 -5,-2.1 -5,-3.1 2,-0.0 2,-0.4 -0.944 20.6 170.5-111.4 130.8 7.0 58.2 18.9 29 29 X R E -A 22 0A 120 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.997 8.3-172.5-136.8 131.4 10.1 56.0 18.9 30 30 X L E -A 21 0A 6 -9,-2.7 -10,-3.2 -2,-0.4 -9,-2.1 -0.991 16.6-137.3-126.8 137.4 10.3 52.2 19.3 31 31 X T E > -A 19 0A 28 -2,-0.4 4,-2.6 -12,-0.3 -12,-0.3 -0.270 35.2-102.5 -75.6 168.1 13.4 50.1 19.7 32 32 X H H > S+ 0 0 9 -14,-2.1 4,-2.0 -17,-0.6 -15,-0.2 0.917 126.3 47.9 -57.3 -45.0 13.8 46.8 17.8 33 33 X A H > S+ 0 0 38 -17,-3.2 4,-2.2 -18,-0.2 -1,-0.2 0.878 112.0 48.6 -60.6 -44.8 12.9 45.0 21.0 34 34 X E H > S+ 0 0 76 -18,-0.5 4,-1.7 2,-0.2 -2,-0.2 0.883 110.9 50.0 -65.5 -39.5 9.9 47.2 21.7 35 35 X L H X S+ 0 0 9 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.908 110.2 51.4 -64.9 -44.3 8.6 46.8 18.1 36 36 X R H X S+ 0 0 104 -4,-2.0 4,-2.8 -5,-0.2 5,-0.2 0.917 106.3 54.1 -55.8 -46.1 9.0 43.0 18.5 37 37 X A H X S+ 0 0 53 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.903 112.5 43.7 -56.9 -41.5 7.0 43.1 21.8 38 38 X R H X S+ 0 0 43 -4,-1.7 4,-2.8 2,-0.2 5,-0.3 0.873 110.2 54.2 -76.5 -39.3 4.1 44.8 20.0 39 39 X V H X S+ 0 0 13 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.941 112.9 45.3 -53.4 -50.1 4.3 42.6 16.9 40 40 X E H X S+ 0 0 34 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.877 113.9 48.7 -61.4 -42.3 4.0 39.6 19.3 41 41 X A H X S+ 0 0 15 -4,-2.1 4,-2.1 -5,-0.2 100,-0.4 0.886 113.3 45.2 -70.6 -38.9 1.2 41.2 21.3 42 42 X V H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.918 112.5 53.4 -71.4 -40.0 -0.9 42.2 18.2 43 43 X A H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.947 109.8 46.7 -53.0 -53.5 -0.2 38.7 16.8 44 44 X A H X S+ 0 0 2 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.929 110.6 53.3 -56.8 -48.5 -1.6 36.9 20.0 45 45 X R H X S+ 0 0 40 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.904 111.1 45.7 -51.6 -49.0 -4.6 39.2 20.0 46 46 X L H <>S+ 0 0 3 -4,-2.3 5,-2.1 1,-0.2 -1,-0.2 0.842 112.5 51.4 -63.7 -35.7 -5.5 38.3 16.4 47 47 X H H ><5S+ 0 0 57 -4,-2.1 3,-1.3 3,-0.2 -2,-0.2 0.853 105.9 54.7 -71.0 -35.3 -4.9 34.6 17.2 48 48 X A H 3<5S+ 0 0 58 -4,-2.6 -1,-0.2 93,-0.3 -2,-0.2 0.796 104.6 54.6 -66.7 -29.9 -7.2 34.8 20.2 49 49 X D T 3<5S- 0 0 62 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.334 131.3 -94.7 -87.0 6.1 -9.9 36.2 17.9 50 50 X G T < 5S+ 0 0 38 -3,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.637 71.4 148.7 96.7 17.7 -9.5 33.1 15.6 51 51 X L < - 0 0 13 -5,-2.1 -1,-0.3 -8,-0.1 28,-0.0 -0.682 24.4-173.1 -82.5 137.5 -7.0 34.2 12.9 52 52 X R > - 0 0 106 -2,-0.3 3,-1.3 1,-0.1 26,-0.1 -0.882 29.3 -73.4-132.6 156.2 -4.8 31.3 11.6 53 53 X P T 3 S+ 0 0 56 0, 0.0 26,-0.3 0, 0.0 25,-0.1 -0.040 110.4 18.4 -44.7 149.3 -1.8 30.8 9.2 54 54 X Q T 3 S+ 0 0 59 24,-2.5 2,-0.2 1,-0.2 25,-0.2 0.324 90.2 127.0 65.9 -4.8 -2.2 31.0 5.4 55 55 X Q < - 0 0 60 -3,-1.3 25,-3.0 47,-0.1 2,-0.4 -0.573 62.4-119.6 -75.5 144.5 -5.5 32.9 5.8 56 56 X R E -i 80 0B 59 45,-0.4 47,-1.6 -2,-0.2 48,-1.2 -0.764 26.2-170.3 -96.3 132.7 -5.5 36.1 3.8 57 57 X V E -ij 81 104B 4 23,-2.2 25,-2.9 -2,-0.4 48,-0.2 -0.966 15.9-140.7-123.9 115.4 -6.0 39.5 5.4 58 58 X A E -ij 82 105B 0 46,-2.0 48,-3.4 -2,-0.5 2,-0.5 -0.480 14.5-159.2 -64.9 136.8 -6.5 42.6 3.4 59 59 X V E +ij 83 106B 5 23,-2.7 25,-2.7 46,-0.2 2,-0.4 -0.990 13.7 175.3-124.0 122.4 -4.7 45.7 4.7 60 60 X V E + j 0 107B 0 46,-3.1 48,-2.6 -2,-0.5 25,-0.1 -0.843 30.1 110.1-130.7 95.7 -5.9 49.1 3.6 61 61 X A - 0 0 13 23,-0.5 144,-0.2 -2,-0.4 48,-0.1 -0.991 62.1-102.7-161.0 150.0 -4.2 52.1 5.2 62 62 X P - 0 0 54 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.241 65.4 -72.4 -62.3 163.3 -1.8 55.1 4.7 63 63 X N S S+ 0 0 15 166,-0.3 2,-0.3 165,-0.2 3,-0.1 -0.422 74.5 139.2 -61.2 135.3 1.8 54.7 6.0 64 64 X S > - 0 0 18 -3,-0.1 4,-1.4 -2,-0.1 5,-0.1 -0.927 64.4-107.1-166.1 162.2 1.9 54.8 9.8 65 65 X A H > S+ 0 0 3 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.826 117.7 59.6 -64.5 -32.4 3.8 53.0 12.6 66 66 X D H > S+ 0 0 23 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.868 104.1 47.4 -67.3 -38.7 0.5 51.3 13.5 67 67 X V H > S+ 0 0 4 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.872 109.5 53.9 -72.9 -36.7 0.1 49.7 10.1 68 68 X V H X S+ 0 0 0 -4,-1.4 4,-2.6 2,-0.2 5,-0.3 0.962 111.0 46.9 -57.2 -52.0 3.8 48.5 10.1 69 69 X I H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.924 114.8 46.9 -54.4 -45.6 3.0 46.8 13.5 70 70 X A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.886 112.8 47.0 -65.7 -45.4 -0.2 45.3 12.1 71 71 X I H X S+ 0 0 3 -4,-3.1 4,-2.1 1,-0.2 5,-0.2 0.942 114.7 46.9 -63.7 -47.2 1.3 44.0 8.9 72 72 X L H X S+ 0 0 6 -4,-2.6 4,-2.6 -5,-0.3 -1,-0.2 0.847 110.8 53.4 -65.3 -30.7 4.3 42.5 10.7 73 73 X A H X S+ 0 0 0 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.871 106.7 51.1 -70.8 -41.0 1.9 41.0 13.3 74 74 X L H X>S+ 0 0 3 -4,-2.2 5,-1.5 2,-0.2 4,-1.4 0.921 114.4 44.3 -58.0 -48.7 -0.2 39.2 10.6 75 75 X H H <5S+ 0 0 2 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.906 110.7 53.7 -61.5 -47.2 3.1 37.8 9.1 76 76 X R H <5S+ 0 0 12 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.875 109.7 49.3 -55.5 -37.9 4.4 36.8 12.5 77 77 X L H <5S- 0 0 3 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.820 120.1-111.9 -70.1 -32.2 1.1 34.9 13.1 78 78 X G T <5S+ 0 0 6 -4,-1.4 -24,-2.5 1,-0.4 -3,-0.2 0.243 72.8 132.8 115.1 -12.6 1.4 33.2 9.7 79 79 X A < - 0 0 2 -5,-1.5 -1,-0.4 -26,-0.3 -23,-0.2 -0.333 60.5-115.3 -68.8 156.4 -1.5 34.9 8.0 80 80 X V E -i 56 0B 2 -25,-3.0 -23,-2.2 -3,-0.1 2,-0.3 -0.845 25.9-142.3-100.3 105.3 -0.9 36.2 4.4 81 81 X P E -i 57 0B 0 0, 0.0 77,-2.6 0, 0.0 2,-0.7 -0.533 7.6-159.1 -72.8 131.8 -1.2 40.1 4.2 82 82 X A E -ik 58 158B 0 -25,-2.9 -23,-2.7 -2,-0.3 2,-0.4 -0.887 15.0-152.5-111.0 99.3 -2.8 41.5 1.1 83 83 X L E -ik 59 159B 4 75,-2.2 77,-0.6 -2,-0.7 2,-0.4 -0.573 13.6-170.0 -87.6 127.5 -1.7 45.1 0.8 84 84 X L - 0 0 2 -25,-2.7 -23,-0.5 -2,-0.4 123,-0.1 -0.932 28.5-112.9-125.6 132.0 -4.0 47.5 -1.0 85 85 X N > - 0 0 24 -2,-0.4 3,-1.4 121,-0.2 -25,-0.0 -0.440 22.5-147.7 -54.0 120.2 -3.6 51.1 -2.2 86 86 X P T 3 S+ 0 0 11 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 0.643 93.1 70.2 -69.2 -13.9 -6.1 53.2 -0.1 87 87 X R T 3 S+ 0 0 153 2,-0.1 3,-0.1 403,-0.0 -2,-0.1 0.595 75.2 109.6 -78.3 -11.2 -6.6 55.6 -3.0 88 88 X L S < S- 0 0 14 -3,-1.4 2,-0.0 1,-0.1 -4,-0.0 -0.371 84.5 -97.4 -60.6 143.1 -8.6 52.8 -4.8 89 89 X K > - 0 0 111 1,-0.1 4,-2.3 4,-0.0 3,-0.4 -0.354 32.7-115.5 -58.8 143.1 -12.3 53.4 -5.0 90 90 X S H > S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.860 115.0 53.7 -47.3 -46.4 -14.3 51.6 -2.3 91 91 X A H > S+ 0 0 74 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.883 108.2 47.8 -62.4 -44.1 -16.1 49.4 -4.8 92 92 X E H > S+ 0 0 50 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.910 113.3 49.3 -65.4 -36.6 -12.8 48.2 -6.4 93 93 X L H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.894 110.5 50.3 -65.5 -41.6 -11.4 47.5 -2.9 94 94 X A H X S+ 0 0 5 -4,-2.6 4,-1.3 -5,-0.2 -1,-0.2 0.851 112.6 47.3 -65.0 -37.3 -14.6 45.6 -1.9 95 95 X E H X S+ 0 0 80 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.831 111.0 49.6 -75.0 -35.9 -14.4 43.5 -5.1 96 96 X L H X S+ 0 0 9 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.953 110.6 49.6 -69.4 -46.5 -10.6 42.6 -4.7 97 97 X I H <>S+ 0 0 4 -4,-2.2 5,-1.1 1,-0.2 4,-0.2 0.879 114.6 48.2 -53.2 -39.9 -11.1 41.5 -1.1 98 98 X K H ><5S+ 0 0 40 -4,-1.3 3,-1.7 1,-0.2 -2,-0.2 0.943 110.3 47.5 -66.9 -54.0 -14.0 39.4 -2.4 99 99 X R H 3<5S+ 0 0 126 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.823 109.3 57.5 -57.2 -32.5 -12.2 37.8 -5.3 100 100 X G T 3<5S- 0 0 3 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.514 102.7-132.0 -77.4 -7.3 -9.3 37.0 -2.9 101 101 X E T < 5 - 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