==== 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 1T5D . COMPND 2 MOLECULE: 4-CHLOROBENZOYL COA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES SP. AL3007; . AUTHOR A.M.GULICK,X.LU,D.DUNAWAY-MARIANO . 502 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22133.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 67.5 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 14.3 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 . 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 . 33 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 23.3 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 1 2 2 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 M 0 0 111 0, 0.0 2,-0.4 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 168.5 -32.1 106.8 7.9 2 2 X Q - 0 0 32 172,-0.1 176,-0.4 173,-0.1 2,-0.0 -0.976 360.0-156.0-125.1 113.4 -29.9 104.7 5.7 3 3 X T > - 0 0 11 -2,-0.4 4,-2.2 174,-0.1 5,-0.2 -0.241 36.6 -97.4 -74.2 172.3 -30.7 101.0 5.7 4 4 X V H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.965 127.9 50.2 -50.5 -53.1 -28.2 98.4 4.8 5 5 X N H > S+ 0 0 3 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.934 110.2 48.5 -54.0 -50.3 -29.6 98.4 1.2 6 6 X E H > S+ 0 0 36 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.869 109.8 52.4 -58.8 -38.7 -29.4 102.2 0.9 7 7 X M H X S+ 0 0 9 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.911 114.6 42.1 -66.3 -41.2 -25.8 102.2 2.1 8 8 X L H X S+ 0 0 6 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.855 112.7 53.4 -71.2 -39.6 -24.8 99.6 -0.5 9 9 X R H X S+ 0 0 107 -4,-2.9 4,-1.3 -5,-0.2 -2,-0.2 0.935 111.7 45.4 -61.4 -47.8 -26.8 101.2 -3.2 10 10 X R H X S+ 0 0 92 -4,-2.6 4,-1.2 1,-0.2 3,-0.4 0.901 109.9 54.4 -62.4 -45.1 -25.1 104.6 -2.6 11 11 X A H >X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 3,-0.6 0.909 105.9 54.0 -50.8 -46.2 -21.7 103.0 -2.5 12 12 X A H 3< S+ 0 0 15 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.799 106.3 50.7 -66.0 -29.9 -22.4 101.4 -5.9 13 13 X T H 3< S+ 0 0 93 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.773 115.6 44.5 -72.8 -24.1 -23.2 104.8 -7.4 14 14 X R H << S+ 0 0 100 -4,-1.2 -2,-0.2 -3,-0.6 -3,-0.1 0.863 132.1 15.1 -90.8 -39.3 -20.0 106.2 -6.1 15 15 X A S >< S+ 0 0 0 -4,-2.7 3,-1.5 -5,-0.1 17,-0.6 -0.427 70.3 153.7-134.5 58.5 -17.6 103.4 -6.9 16 16 X P T 3 S+ 0 0 46 0, 0.0 17,-2.4 0, 0.0 18,-0.5 0.852 79.5 41.5 -60.7 -35.4 -19.3 101.2 -9.5 17 17 X D T 3 S+ 0 0 137 14,-0.2 2,-0.3 15,-0.2 -5,-0.0 0.274 92.6 104.0 -99.0 11.6 -16.1 99.9 -11.0 18 18 X H S < S- 0 0 44 -3,-1.5 14,-2.0 -6,-0.1 15,-0.2 -0.713 85.1 -94.2 -93.1 144.5 -14.2 99.4 -7.7 19 19 X C E +A 31 0A 32 -2,-0.3 12,-0.3 12,-0.3 3,-0.1 -0.354 46.5 168.6 -60.5 123.6 -13.7 95.9 -6.3 20 20 X A E + 0 0 0 10,-3.2 204,-3.2 1,-0.3 2,-0.4 0.789 64.6 25.6 -99.8 -44.5 -16.4 95.1 -3.8 21 21 X L E -Ab 30 224A 2 9,-2.0 9,-2.5 202,-0.2 2,-0.4 -0.991 63.7-177.6-133.9 122.5 -16.0 91.3 -3.1 22 22 X A E +Ab 29 225A 0 202,-2.3 204,-2.9 -2,-0.4 7,-0.2 -0.980 16.6 178.3-123.8 132.6 -12.8 89.3 -3.5 23 23 X V E >>> -A 28 0A 5 5,-3.3 5,-1.8 -2,-0.4 3,-0.9 -0.747 13.9-178.1-123.7 83.5 -12.3 85.5 -3.0 24 24 X P G >45S+ 0 0 30 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.868 78.1 56.0 -53.9 -46.1 -8.6 85.3 -4.0 25 25 X A G 345S+ 0 0 103 1,-0.3 202,-0.0 2,-0.1 -2,-0.0 0.865 114.3 41.3 -52.6 -40.2 -8.4 81.5 -3.5 26 26 X R G <45S- 0 0 128 -3,-0.9 -1,-0.3 2,-0.1 3,-0.1 0.435 108.0-123.1 -87.5 -3.3 -11.2 81.2 -6.0 27 27 X G T <<5 + 0 0 64 -3,-1.6 2,-0.6 -4,-0.6 -2,-0.1 0.796 64.2 145.0 62.2 28.3 -10.0 83.8 -8.5 28 28 X L E < +A 23 0A 25 -5,-1.8 -5,-3.3 2,-0.0 2,-0.4 -0.891 19.2 165.6-107.3 122.1 -13.4 85.5 -8.0 29 29 X R E -A 22 0A 117 -2,-0.6 2,-0.4 -7,-0.2 -7,-0.2 -0.986 9.3-175.6-138.1 125.7 -13.6 89.4 -8.0 30 30 X L E -A 21 0A 7 -9,-2.5 -10,-3.2 -2,-0.4 -9,-2.0 -0.977 18.1-136.5-124.1 131.9 -16.7 91.5 -8.3 31 31 X T E > -A 19 0A 26 -2,-0.4 4,-2.6 -12,-0.3 -12,-0.3 -0.232 37.8 -99.3 -68.6 170.6 -17.0 95.3 -8.5 32 32 X H H > S+ 0 0 6 -14,-2.0 4,-2.3 -17,-0.6 -15,-0.2 0.912 126.5 46.2 -58.0 -42.7 -19.6 97.2 -6.6 33 33 X A H > S+ 0 0 38 -17,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.876 111.5 49.9 -68.5 -42.2 -21.8 97.3 -9.7 34 34 X E H > S+ 0 0 77 -18,-0.5 4,-2.0 2,-0.2 -2,-0.2 0.907 112.5 48.6 -62.0 -43.1 -21.3 93.7 -10.6 35 35 X L H X S+ 0 0 6 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.929 110.9 50.4 -61.4 -47.8 -22.2 92.7 -7.0 36 36 X R H X S+ 0 0 24 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.886 108.7 51.5 -59.0 -41.8 -25.3 94.9 -7.2 37 37 X A H X S+ 0 0 59 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.913 111.4 47.8 -64.3 -39.7 -26.5 93.4 -10.5 38 38 X R H X S+ 0 0 49 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.872 111.4 50.3 -67.1 -37.7 -26.1 89.9 -9.0 39 39 X V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.931 111.9 48.2 -62.4 -47.1 -28.0 90.9 -5.8 40 40 X E H X S+ 0 0 77 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.875 111.4 50.4 -60.6 -40.5 -30.8 92.4 -8.0 41 41 X A H X S+ 0 0 23 -4,-2.1 4,-1.7 2,-0.2 100,-0.4 0.911 112.5 45.1 -67.5 -43.8 -30.9 89.2 -10.1 42 42 X V H X S+ 0 0 2 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.914 112.2 53.0 -66.2 -41.8 -31.2 86.9 -7.0 43 43 X A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.939 109.5 48.3 -56.0 -47.8 -33.8 89.1 -5.4 44 44 X A H X S+ 0 0 10 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.855 111.6 49.5 -64.1 -37.8 -36.0 89.0 -8.6 45 45 X R H X S+ 0 0 27 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.892 111.3 49.1 -66.7 -41.5 -35.7 85.2 -8.8 46 46 X L H <>S+ 0 0 2 -4,-2.3 5,-1.8 1,-0.2 -2,-0.2 0.877 111.4 49.9 -67.1 -37.2 -36.7 84.8 -5.1 47 47 X H H ><5S+ 0 0 28 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.918 107.2 53.5 -65.1 -45.3 -39.7 87.2 -5.6 48 48 X A H 3<5S+ 0 0 47 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.765 102.8 59.2 -62.4 -28.4 -40.9 85.2 -8.7 49 49 X D T 3<5S- 0 0 59 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.506 130.3 -94.7 -77.6 -7.7 -40.8 82.1 -6.6 50 50 X G T < 5S+ 0 0 39 -3,-1.9 -3,-0.2 1,-0.3 2,-0.2 0.289 75.8 142.5 116.4 -8.0 -43.3 83.7 -4.2 51 51 X L < - 0 0 0 -5,-1.8 -1,-0.3 1,-0.0 -2,-0.1 -0.434 29.9-167.7 -69.0 135.9 -41.2 85.3 -1.5 52 52 X R > - 0 0 103 -2,-0.2 3,-1.5 1,-0.1 26,-0.1 -0.826 28.0 -74.6-129.3 159.6 -42.5 88.6 -0.2 53 53 X P T 3 S+ 0 0 51 0, 0.0 26,-0.3 0, 0.0 25,-0.1 -0.163 112.1 17.6 -50.8 144.3 -41.4 91.6 1.9 54 54 X Q T 3 S+ 0 0 66 24,-2.9 2,-0.3 1,-0.2 25,-0.2 0.374 89.0 129.3 69.6 1.2 -41.3 91.2 5.7 55 55 X Q < - 0 0 66 -3,-1.5 25,-2.6 47,-0.0 2,-0.4 -0.664 62.0-119.4 -79.0 138.4 -41.3 87.3 5.5 56 56 X R E -i 80 0B 67 45,-0.4 47,-2.7 -2,-0.3 48,-1.1 -0.674 29.7-172.7 -85.5 134.3 -38.6 85.7 7.6 57 57 X V E -ij 81 104B 0 23,-2.4 25,-3.1 -2,-0.4 48,-0.2 -0.991 16.6-137.1-128.7 121.9 -36.0 83.6 5.8 58 58 X A E -ij 82 105B 0 46,-2.5 48,-3.4 -2,-0.4 2,-0.5 -0.502 10.7-156.4 -75.1 146.3 -33.4 81.5 7.6 59 59 X V E +ij 83 106B 4 23,-2.5 25,-3.0 46,-0.2 2,-0.5 -0.983 13.3 177.4-124.0 116.8 -29.8 81.5 6.3 60 60 X V E +ij 84 107B 6 46,-3.0 48,-2.4 -2,-0.5 25,-0.1 -0.846 35.8 107.5-120.8 91.6 -27.8 78.4 7.3 61 61 X A - 0 0 7 23,-0.7 144,-0.1 -2,-0.5 2,-0.1 -0.992 61.7-111.6-160.8 152.5 -24.3 78.7 5.7 62 62 X P - 0 0 70 0, 0.0 5,-0.2 0, 0.0 166,-0.1 -0.462 62.5 -66.5 -79.4 162.3 -20.6 79.3 6.3 63 63 X N S S+ 0 0 17 164,-0.2 2,-0.3 165,-0.1 3,-0.1 -0.217 74.4 135.3 -53.7 134.9 -18.9 82.5 4.9 64 64 X S > - 0 0 18 -3,-0.1 4,-1.6 1,-0.1 3,-0.2 -0.923 66.2-106.1-171.8 157.6 -18.7 82.6 1.1 65 65 X A H > S+ 0 0 4 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.831 118.3 58.1 -59.3 -33.3 -19.3 85.1 -1.6 66 66 X D H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.855 104.6 47.8 -69.3 -39.0 -22.5 83.3 -2.5 67 67 X V H > S+ 0 0 4 -3,-0.2 4,-2.9 2,-0.2 5,-0.2 0.841 108.5 56.0 -70.2 -35.6 -24.1 83.7 1.0 68 68 X V H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.939 110.5 45.4 -56.8 -49.8 -23.2 87.4 0.9 69 69 X I H X S+ 0 0 0 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.909 113.9 49.0 -62.6 -41.9 -25.1 87.6 -2.4 70 70 X A H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.918 111.4 48.2 -63.8 -43.3 -28.1 85.6 -1.0 71 71 X I H X S+ 0 0 2 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.939 114.3 45.0 -64.5 -48.5 -28.3 87.7 2.3 72 72 X L H X S+ 0 0 1 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.772 111.6 54.3 -66.9 -29.3 -28.3 91.0 0.5 73 73 X A H X S+ 0 0 0 -4,-1.6 4,-2.9 2,-0.2 5,-0.2 0.904 107.3 49.3 -69.5 -45.8 -30.7 89.8 -2.1 74 74 X L H X>S+ 0 0 0 -4,-2.3 5,-2.0 2,-0.2 4,-1.9 0.941 115.0 45.7 -55.7 -49.2 -33.2 88.7 0.6 75 75 X H H <5S+ 0 0 2 -4,-2.3 -2,-0.2 3,-0.2 -1,-0.2 0.907 110.7 53.0 -62.1 -42.2 -32.8 92.2 2.1 76 76 X R H <5S+ 0 0 12 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.915 110.0 47.1 -59.6 -45.0 -33.1 93.9 -1.3 77 77 X L H <5S- 0 0 1 -4,-2.9 -1,-0.2 70,-0.1 -2,-0.2 0.847 122.1-112.8 -62.2 -34.6 -36.4 92.0 -1.9 78 78 X G T <5S+ 0 0 7 -4,-1.9 -24,-2.9 1,-0.4 -3,-0.2 0.411 70.4 136.7 111.1 2.7 -37.4 93.1 1.6 79 79 X A < - 0 0 1 -5,-2.0 -1,-0.4 -26,-0.3 -23,-0.2 -0.374 58.7-113.6 -69.4 161.0 -37.5 89.7 3.3 80 80 X V E -i 56 0B 1 -25,-2.6 -23,-2.4 -2,-0.1 77,-0.2 -0.871 25.6-143.9-102.7 102.5 -36.0 89.5 6.8 81 81 X P E -i 57 0B 0 0, 0.0 77,-2.3 0, 0.0 2,-0.6 -0.479 6.5-159.5 -66.6 130.6 -32.8 87.2 6.9 82 82 X A E -ik 58 158B 0 -25,-3.1 -23,-2.5 75,-0.2 2,-0.4 -0.914 17.3-150.5-110.5 98.6 -32.5 85.2 10.1 83 83 X L E -ik 59 159B 4 75,-2.0 77,-0.6 -2,-0.6 2,-0.4 -0.576 15.3-169.3 -84.3 125.1 -28.8 84.3 10.1 84 84 X L E -i 60 0B 1 -25,-3.0 -23,-0.7 -2,-0.4 121,-0.1 -0.915 28.1-115.2-120.5 139.3 -27.9 81.0 11.8 85 85 X N > - 0 0 27 -2,-0.4 3,-1.4 120,-0.2 -25,-0.1 -0.603 21.9-154.4 -65.5 114.1 -24.6 79.4 12.8 86 86 X P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 0.540 87.6 72.4 -73.3 -6.7 -24.3 76.3 10.7 87 87 X R T 3 S+ 0 0 147 -26,-0.1 3,-0.1 2,-0.1 -2,-0.0 0.625 77.5 100.7 -82.9 -14.1 -22.1 74.6 13.3 88 88 X L S < S- 0 0 26 -3,-1.4 5,-0.0 1,-0.1 -4,-0.0 -0.314 91.9 -82.8 -63.3 153.7 -25.2 74.1 15.6 89 89 X K > - 0 0 142 1,-0.1 4,-2.5 4,-0.0 3,-0.3 -0.286 36.7-122.2 -59.7 142.0 -26.8 70.7 15.7 90 90 X S H > S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.876 111.8 50.7 -54.5 -44.6 -29.2 70.1 12.8 91 91 X A H > S+ 0 0 72 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.834 110.6 49.8 -65.2 -35.1 -32.2 69.4 15.2 92 92 X E H > S+ 0 0 59 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.891 109.7 51.1 -69.3 -40.0 -31.5 72.6 17.0 93 93 X L H X S+ 0 0 2 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.902 111.6 48.0 -59.5 -43.6 -31.3 74.6 13.7 94 94 X A H X S+ 0 0 3 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.842 109.2 53.0 -67.2 -38.4 -34.7 73.1 12.7 95 95 X E H X S+ 0 0 71 -4,-1.8 4,-3.1 2,-0.2 -1,-0.2 0.856 109.6 48.8 -64.6 -36.3 -36.3 73.9 16.1 96 96 X L H X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.889 111.5 48.9 -72.5 -38.1 -35.2 77.6 15.8 97 97 X I H <>S+ 0 0 0 -4,-1.7 5,-1.4 2,-0.2 4,-0.3 0.920 115.3 44.8 -65.5 -45.5 -36.6 77.8 12.3 98 98 X K H ><5S+ 0 0 96 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.970 113.3 50.2 -59.3 -57.0 -39.9 76.3 13.5 99 99 X R H 3<5S+ 0 0 120 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.844 110.8 51.2 -47.2 -42.1 -39.9 78.5 16.6 100 100 X G T 3<5S- 0 0 4 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.438 103.3-130.1 -82.5 -1.9 -39.3 81.6 14.4 101 101 X E T < 5 - 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