==== 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 04-MAY-04 1T5H . COMPND 2 MOLECULE: 4-CHLOROBENZOYL COA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES SP. AL3007; . AUTHOR A.M.GULICK,X.LU,D.DUNAWAY-MARIANO . 498 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 329 66.1 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 14.5 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 . 30 6.0 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 . 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 1 1 3 1 3 3 0 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 3 1 2 3 1 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 X 0 0 109 0, 0.0 2,-0.6 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0 148.8 -32.3 106.7 7.7 2 2 X Q - 0 0 35 171,-0.1 174,-0.4 4,-0.0 2,-0.1 -0.947 360.0-157.4-104.4 114.9 -30.2 104.5 5.5 3 3 X T > - 0 0 9 -2,-0.6 4,-2.5 172,-0.1 5,-0.2 -0.314 39.0 -96.5 -69.9 170.3 -31.2 100.8 5.6 4 4 X V H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.944 128.8 50.1 -50.8 -50.7 -28.6 98.2 4.7 5 5 X N H > S+ 0 0 6 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.901 111.3 47.9 -56.1 -45.1 -30.1 98.2 1.2 6 6 X E H > S+ 0 0 42 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.868 109.0 52.8 -68.1 -38.1 -29.9 101.9 0.9 7 7 X X H X S+ 0 0 8 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.914 114.7 42.5 -63.5 -41.6 -26.3 102.1 2.2 8 8 X L H X S+ 0 0 8 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.880 111.9 54.2 -71.3 -40.6 -25.2 99.6 -0.5 9 9 X R H X S+ 0 0 110 -4,-2.7 4,-1.3 -5,-0.2 -2,-0.2 0.930 111.3 45.5 -55.7 -49.1 -27.3 101.2 -3.2 10 10 X R H X S+ 0 0 93 -4,-2.5 4,-1.4 1,-0.2 3,-0.3 0.914 110.1 53.8 -64.1 -45.4 -25.6 104.6 -2.5 11 11 X A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.886 106.2 53.8 -54.2 -42.3 -22.2 103.0 -2.4 12 12 X A H < S+ 0 0 15 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.812 105.5 52.0 -68.0 -31.5 -22.8 101.4 -5.8 13 13 X T H < S+ 0 0 95 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.819 116.1 42.9 -67.4 -30.4 -23.7 104.8 -7.4 14 14 X R H < S+ 0 0 98 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.834 131.5 17.9 -84.1 -37.4 -20.4 106.2 -6.1 15 15 X A >< + 0 0 0 -4,-2.5 3,-1.5 -5,-0.1 17,-0.6 -0.360 69.7 154.6-135.5 55.0 -18.1 103.4 -6.8 16 16 X P T 3 S+ 0 0 48 0, 0.0 17,-2.7 0, 0.0 18,-0.5 0.812 79.1 38.5 -57.0 -37.8 -19.7 101.2 -9.5 17 17 X D T 3 S+ 0 0 135 15,-0.2 2,-0.3 14,-0.2 -5,-0.0 0.287 91.7 105.1-102.4 7.8 -16.5 99.7 -11.0 18 18 X H S < S- 0 0 46 -3,-1.5 14,-2.2 -6,-0.1 15,-0.2 -0.679 84.6 -95.3 -86.2 144.5 -14.5 99.3 -7.7 19 19 X C E +A 31 0A 29 -2,-0.3 12,-0.3 12,-0.3 3,-0.1 -0.371 45.6 169.7 -61.3 129.8 -14.1 95.8 -6.3 20 20 X A E + 0 0 0 10,-3.3 202,-3.1 1,-0.3 2,-0.4 0.753 65.7 30.0-105.9 -44.1 -16.8 95.0 -3.7 21 21 X L E -Ab 30 222A 2 9,-2.2 9,-2.6 200,-0.2 2,-0.4 -0.985 63.7-175.5-129.1 123.9 -16.4 91.2 -3.2 22 22 X A E +Ab 29 223A 0 200,-2.4 202,-2.8 -2,-0.4 7,-0.2 -0.983 13.7 177.1-122.3 126.4 -13.1 89.3 -3.5 23 23 X V E >>> +A 28 0A 5 5,-3.7 5,-2.2 -2,-0.4 4,-0.8 -0.772 12.1 179.2-120.3 84.8 -12.7 85.5 -3.2 24 24 X P T 345S+ 0 0 26 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.792 75.9 53.7 -62.6 -35.6 -9.0 85.1 -3.9 25 25 X A T 345S+ 0 0 110 1,-0.2 200,-0.0 2,-0.1 -2,-0.0 0.849 118.1 38.6 -66.0 -34.2 -8.7 81.3 -3.5 26 26 X R T <45S- 0 0 133 -3,-0.7 -1,-0.2 2,-0.1 3,-0.1 0.471 109.0-125.9 -92.6 -7.1 -11.5 80.9 -6.0 27 27 X G T <5 + 0 0 61 -4,-0.8 2,-0.5 -3,-0.3 -2,-0.1 0.758 59.8 146.9 66.3 26.9 -10.3 83.8 -8.2 28 28 X L E < +A 23 0A 27 -5,-2.2 -5,-3.7 2,-0.0 2,-0.4 -0.840 19.4 170.4-101.8 127.3 -13.7 85.5 -8.0 29 29 X R E -A 22 0A 117 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.997 6.8-176.1-137.3 132.2 -13.9 89.3 -8.0 30 30 X L E -A 21 0A 6 -9,-2.6 -10,-3.3 -2,-0.4 -9,-2.2 -0.993 17.4-136.7-130.5 134.0 -17.1 91.4 -8.3 31 31 X T E > -A 19 0A 25 -2,-0.4 4,-2.6 -12,-0.3 -12,-0.3 -0.280 35.6-100.7 -75.1 171.1 -17.5 95.2 -8.5 32 32 X H H > S+ 0 0 8 -14,-2.2 4,-2.3 -17,-0.6 -15,-0.2 0.919 126.2 46.1 -57.3 -44.2 -20.1 97.2 -6.6 33 33 X A H > S+ 0 0 40 -17,-2.7 4,-2.0 -18,-0.2 -1,-0.2 0.889 111.8 50.7 -66.4 -41.6 -22.2 97.3 -9.8 34 34 X E H > S+ 0 0 78 -18,-0.5 4,-1.9 2,-0.2 -2,-0.2 0.896 110.9 49.2 -63.5 -41.4 -21.8 93.6 -10.5 35 35 X L H X S+ 0 0 6 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.944 109.5 51.6 -63.0 -48.9 -22.8 92.7 -7.0 36 36 X R H X S+ 0 0 28 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.867 108.6 51.7 -56.2 -39.9 -25.9 94.9 -7.2 37 37 X A H X S+ 0 0 59 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.908 112.0 45.7 -65.6 -41.1 -27.0 93.3 -10.5 38 38 X R H X S+ 0 0 49 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.875 112.0 51.4 -70.2 -38.3 -26.6 89.7 -9.0 39 39 X V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.953 111.8 47.6 -58.2 -50.3 -28.5 90.8 -5.8 40 40 X E H X S+ 0 0 71 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.873 111.4 51.6 -58.9 -40.4 -31.3 92.2 -8.0 41 41 X A H X S+ 0 0 23 -4,-2.0 4,-1.8 2,-0.2 99,-0.4 0.922 112.1 43.9 -64.4 -47.3 -31.4 89.0 -10.1 42 42 X V H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.893 112.5 53.6 -66.5 -39.5 -31.7 86.6 -7.1 43 43 X A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.931 108.4 49.4 -59.7 -47.7 -34.3 88.9 -5.4 44 44 X A H X S+ 0 0 12 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.887 111.8 48.7 -59.1 -42.6 -36.5 88.8 -8.6 45 45 X R H X S+ 0 0 29 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.899 110.4 50.9 -65.1 -43.4 -36.2 85.0 -8.8 46 46 X L H <>S+ 0 0 3 -4,-2.5 5,-1.8 2,-0.2 4,-0.3 0.885 111.1 49.0 -60.6 -40.3 -37.1 84.7 -5.1 47 47 X H H ><5S+ 0 0 51 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.912 107.5 53.7 -65.9 -44.5 -40.2 86.9 -5.6 48 48 X A H 3<5S+ 0 0 49 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.844 103.2 58.4 -58.6 -35.1 -41.4 85.0 -8.7 49 49 X D T 3<5S- 0 0 60 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.540 131.3 -91.7 -74.1 -8.9 -41.2 81.8 -6.6 50 50 X G T < 5S+ 0 0 36 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.208 76.5 142.6 123.6 -13.7 -43.7 83.3 -4.1 51 51 X L < - 0 0 0 -5,-1.8 -1,-0.3 1,-0.0 28,-0.1 -0.340 28.6-169.1 -65.3 135.5 -41.6 85.1 -1.5 52 52 X R > - 0 0 108 1,-0.1 3,-1.5 -2,-0.1 26,-0.1 -0.864 29.4 -76.2-129.0 156.8 -43.0 88.4 -0.2 53 53 X P T 3 S+ 0 0 59 0, 0.0 26,-0.3 0, 0.0 25,-0.1 -0.116 111.5 17.4 -52.4 146.8 -41.9 91.3 2.0 54 54 X Q T 3 S+ 0 0 67 24,-3.3 2,-0.3 1,-0.3 25,-0.2 0.428 89.2 129.9 65.9 3.3 -41.7 90.9 5.8 55 55 X Q < - 0 0 61 -3,-1.5 25,-3.0 47,-0.0 2,-0.4 -0.679 61.7-118.8 -77.8 142.3 -41.8 87.1 5.5 56 56 X R E -i 80 0B 64 45,-0.3 47,-2.2 -2,-0.3 48,-1.2 -0.710 30.0-174.2 -90.5 131.3 -39.0 85.4 7.5 57 57 X V E -ij 81 104B 0 23,-2.2 25,-2.6 -2,-0.4 48,-0.2 -0.976 16.4-139.3-129.8 118.4 -36.4 83.3 5.8 58 58 X A E -ij 82 105B 0 46,-2.3 48,-3.3 -2,-0.5 2,-0.4 -0.435 11.0-156.2 -70.4 145.8 -33.8 81.3 7.6 59 59 X V E +ij 83 106B 4 23,-2.6 25,-2.8 46,-0.2 2,-0.5 -0.990 12.5 178.7-126.7 120.2 -30.2 81.2 6.2 60 60 X V E +ij 84 107B 9 46,-2.7 48,-2.4 -2,-0.4 25,-0.1 -0.830 35.2 111.9-123.8 90.1 -28.0 78.2 7.2 61 61 X A - 0 0 7 23,-0.6 142,-0.1 -2,-0.5 3,-0.1 -0.994 60.5-111.9-158.7 147.4 -24.6 78.5 5.5 62 62 X P - 0 0 73 0, 0.0 5,-0.2 0, 0.0 164,-0.1 -0.412 62.5 -67.8 -72.6 160.3 -20.9 79.1 6.1 63 63 X N S S+ 0 0 17 163,-0.2 2,-0.3 162,-0.1 3,-0.1 -0.207 76.0 131.7 -50.9 134.0 -19.2 82.3 4.8 64 64 X S > - 0 0 17 -3,-0.1 4,-1.8 1,-0.1 5,-0.1 -0.934 68.0-102.4-174.6 162.3 -19.1 82.6 1.0 65 65 X A H > S+ 0 0 5 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.856 118.9 57.1 -62.7 -35.0 -19.8 85.0 -1.8 66 66 X D H > S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.902 106.8 46.2 -66.1 -43.2 -23.0 83.1 -2.6 67 67 X V H > S+ 0 0 4 -5,-0.2 4,-2.8 2,-0.2 5,-0.3 0.865 108.8 56.4 -67.0 -35.5 -24.5 83.5 0.9 68 68 X V H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 5,-0.2 0.960 110.9 44.7 -57.8 -47.9 -23.5 87.2 0.8 69 69 X I H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.903 113.1 50.7 -62.7 -43.7 -25.6 87.5 -2.4 70 70 X A H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.931 111.2 47.0 -61.2 -48.4 -28.5 85.5 -1.0 71 71 X I H X S+ 0 0 3 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.936 115.2 45.4 -59.7 -48.2 -28.8 87.5 2.3 72 72 X L H X S+ 0 0 2 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.856 111.9 53.2 -66.8 -34.3 -28.6 90.8 0.4 73 73 X A H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.907 108.1 49.7 -64.9 -43.7 -31.2 89.5 -2.2 74 74 X L H X>S+ 0 0 0 -4,-2.5 5,-2.0 2,-0.2 4,-1.8 0.950 113.6 46.6 -57.7 -48.8 -33.6 88.5 0.6 75 75 X H H <5S+ 0 0 2 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.881 110.0 53.4 -61.1 -41.9 -33.2 92.0 2.1 76 76 X R H <5S+ 0 0 9 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.907 109.3 48.2 -59.3 -44.0 -33.6 93.6 -1.3 77 77 X L H <5S- 0 0 2 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.862 121.2-113.6 -61.7 -36.3 -36.9 91.7 -1.8 78 78 X G T <5S+ 0 0 8 -4,-1.8 -24,-3.3 1,-0.3 -3,-0.2 0.432 70.1 137.3 109.9 4.1 -37.9 92.8 1.7 79 79 X A < - 0 0 1 -5,-2.0 -1,-0.3 -26,-0.3 -23,-0.2 -0.320 58.5-114.7 -69.9 162.8 -37.9 89.4 3.3 80 80 X V E -i 56 0B 1 -25,-3.0 -23,-2.2 76,-0.1 76,-0.2 -0.877 26.7-145.5-107.2 103.8 -36.4 89.1 6.8 81 81 X P E -i 57 0B 0 0, 0.0 76,-2.8 0, 0.0 2,-0.6 -0.463 6.5-159.8 -69.9 134.9 -33.3 86.9 6.8 82 82 X A E -ik 58 157B 0 -25,-2.6 -23,-2.6 74,-0.2 2,-0.4 -0.928 14.6-151.1-115.1 101.7 -32.7 84.9 10.0 83 83 X L E -ik 59 158B 4 74,-2.0 76,-0.6 -2,-0.6 2,-0.4 -0.616 15.0-169.4 -85.6 125.5 -29.0 83.9 10.0 84 84 X L E -i 60 0B 2 -25,-2.8 -23,-0.6 -2,-0.4 120,-0.1 -0.892 29.5-110.5-120.3 142.0 -28.2 80.7 11.8 85 85 X N > - 0 0 40 -2,-0.4 3,-1.5 1,-0.1 -25,-0.1 -0.595 23.4-154.7 -67.2 114.2 -24.9 79.1 12.8 86 86 X P T 3 S+ 0 0 45 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 0.554 87.7 72.6 -71.5 -7.7 -24.5 76.0 10.5 87 87 X R T 3 S+ 0 0 62 2,-0.1 3,-0.1 400,-0.0 2,-0.1 0.556 77.1 101.6 -82.4 -10.3 -22.3 74.3 13.2 88 88 X L S < S- 0 0 28 -3,-1.5 5,-0.0 1,-0.1 -4,-0.0 -0.364 88.4 -88.3 -70.1 154.9 -25.4 73.7 15.3 89 89 X K > - 0 0 149 1,-0.1 4,-2.3 -2,-0.1 3,-0.3 -0.317 35.3-117.5 -65.8 148.2 -27.0 70.2 15.3 90 90 X S H > S+ 0 0 49 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.886 113.0 47.3 -55.5 -48.6 -29.7 69.5 12.6 91 91 X A H > S+ 0 0 76 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.796 111.4 53.3 -66.2 -29.4 -32.6 69.0 15.0 92 92 X E H > S+ 0 0 53 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.905 110.5 46.1 -70.1 -43.1 -31.6 72.1 16.9 93 93 X L H X S+ 0 0 8 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.918 112.0 51.5 -63.5 -44.1 -31.7 74.1 13.7 94 94 X A H X S+ 0 0 4 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.887 108.1 52.3 -60.0 -43.2 -35.0 72.6 12.7 95 95 X E H X S+ 0 0 64 -4,-1.9 4,-3.1 2,-0.2 -1,-0.2 0.901 110.2 47.9 -57.7 -45.1 -36.5 73.5 16.1 96 96 X L H X S+ 0 0 6 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.866 111.3 49.9 -67.2 -39.4 -35.5 77.1 15.7 97 97 X I H <>S+ 0 0 1 -4,-2.2 5,-1.5 2,-0.2 4,-0.4 0.899 113.9 47.0 -64.3 -41.1 -36.9 77.3 12.2 98 98 X K H ><5S+ 0 0 100 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.958 112.5 47.8 -62.8 -53.8 -40.1 75.8 13.5 99 99 X R H 3<5S+ 0 0 132 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.826 109.5 55.4 -54.6 -36.5 -40.3 78.2 16.5 100 100 X G T 3<5S- 0 0 4 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.536 102.4-131.8 -78.0 -8.7 -39.6 81.1 14.3 101 101 X E T < 5 - 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