==== 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 07-JUL-05 2A84 . COMPND 2 MOLECULE: PANTOATE--BETA-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 277 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13228.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0.4 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 . 16 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 28.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 0 0 0 1 0 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 2 0 1 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 PARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 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 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 3 A I 0 0 147 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 142.0 -13.2 20.0 46.5 2 4 A P - 0 0 28 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.311 360.0 -89.4 -60.6 153.6 -9.7 18.6 46.2 3 5 A A - 0 0 66 2,-0.0 2,-0.4 1,-0.0 18,-0.1 -0.431 44.5-171.3 -66.4 141.1 -7.2 21.1 44.9 4 6 A F - 0 0 35 -3,-0.1 85,-0.1 -2,-0.1 5,-0.1 -0.982 8.8-159.2-132.8 128.7 -6.8 21.3 41.2 5 7 A H > - 0 0 101 -2,-0.4 3,-1.3 83,-0.2 -2,-0.0 -0.927 21.9-133.0-109.9 108.4 -4.1 23.4 39.6 6 8 A P T 3 S+ 0 0 91 0, 0.0 3,-0.1 0, 0.0 53,-0.0 -0.275 85.5 19.2 -65.3 145.9 -4.9 24.3 36.0 7 9 A G T 3 S+ 0 0 66 1,-0.3 2,-0.3 79,-0.1 80,-0.1 0.647 111.9 85.3 71.1 15.5 -2.4 23.8 33.4 8 10 A E S < S- 0 0 109 -3,-1.3 2,-0.4 80,-0.1 -1,-0.3 -0.915 89.3 -89.0-133.0 164.6 -0.4 21.3 35.5 9 11 A L - 0 0 37 -2,-0.3 2,-0.4 -3,-0.1 80,-0.2 -0.630 39.8-171.0 -74.0 129.9 -0.5 17.6 36.2 10 12 A N E -a 89 0A 10 78,-1.5 80,-2.4 -2,-0.4 2,-0.5 -0.997 7.3-154.8-122.0 128.6 -2.8 16.7 39.1 11 13 A V E +a 90 0A 66 -2,-0.4 2,-0.3 78,-0.2 80,-0.2 -0.877 15.3 174.9-111.1 129.7 -2.8 13.1 40.3 12 14 A Y E +a 91 0A 15 78,-2.7 80,-2.6 -2,-0.5 -2,-0.0 -0.987 19.3 178.7-131.1 147.6 -5.8 11.5 42.1 13 15 A S + 0 0 54 -2,-0.3 81,-0.4 78,-0.2 -1,-0.1 0.592 63.6 81.5-118.4 -19.5 -6.4 8.0 43.3 14 16 A A S >> S- 0 0 41 1,-0.1 4,-1.5 79,-0.1 3,-0.9 -0.760 72.3-140.1 -90.6 126.4 -9.8 8.2 44.9 15 17 A P H 3> S+ 0 0 33 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.881 101.3 57.1 -49.2 -41.9 -12.8 8.1 42.5 16 18 A G H 3> S+ 0 0 39 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.832 102.4 54.3 -61.9 -33.7 -14.6 10.8 44.5 17 19 A D H <> S+ 0 0 64 -3,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.934 112.2 42.6 -67.2 -47.2 -11.8 13.2 44.1 18 20 A V H X S+ 0 0 0 -4,-1.5 4,-2.8 2,-0.2 5,-0.3 0.891 113.3 52.9 -65.1 -37.9 -11.7 12.9 40.3 19 21 A A H X S+ 0 0 9 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.929 111.7 46.0 -64.0 -42.2 -15.5 13.0 40.1 20 22 A D H X S+ 0 0 63 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.915 116.0 44.5 -66.5 -43.9 -15.6 16.2 42.2 21 23 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.922 113.2 49.9 -69.0 -45.4 -12.9 17.9 40.2 22 24 A S H X S+ 0 0 2 -4,-2.8 4,-2.7 -5,-0.2 5,-0.2 0.934 110.2 51.3 -58.3 -46.1 -14.3 16.8 36.8 23 25 A R H X S+ 0 0 126 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.2 0.945 111.1 47.4 -56.9 -50.5 -17.8 18.1 37.7 24 26 A A H X S+ 0 0 41 -4,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.899 113.1 48.6 -58.8 -43.1 -16.4 21.5 38.7 25 27 A L H ><>S+ 0 0 18 -4,-2.3 5,-1.3 1,-0.2 3,-1.3 0.913 108.0 53.9 -66.1 -41.9 -14.3 21.8 35.6 26 28 A R H ><5S+ 0 0 96 -4,-2.7 3,-1.7 1,-0.3 -1,-0.2 0.869 100.0 61.6 -63.1 -34.4 -17.2 20.9 33.3 27 29 A L H 3<5S+ 0 0 149 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.732 98.9 57.6 -64.0 -20.9 -19.4 23.6 34.8 28 30 A T T <<5S- 0 0 101 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.527 124.1-102.5 -85.6 -3.1 -16.8 26.2 33.5 29 31 A G T < 5S+ 0 0 49 -3,-1.7 2,-0.5 1,-0.3 -3,-0.2 0.369 77.9 136.2 94.0 3.5 -17.2 25.0 30.0 30 32 A R < - 0 0 57 -5,-1.3 -1,-0.3 28,-0.1 2,-0.2 -0.700 52.5-132.9 -81.9 125.6 -14.1 23.0 29.7 31 33 A R - 0 0 78 -2,-0.5 28,-2.7 25,-0.4 2,-0.5 -0.525 15.8-134.2 -78.8 146.9 -14.8 19.7 28.0 32 34 A V E -b 59 0A 0 108,-0.2 110,-2.8 26,-0.2 111,-1.1 -0.867 17.9-166.6-109.6 130.1 -13.5 16.6 29.7 33 35 A M E -bc 60 143A 0 26,-2.9 28,-2.8 -2,-0.5 2,-0.5 -0.912 6.4-152.3-115.7 141.5 -11.7 13.9 27.7 34 36 A L E -bc 61 144A 0 109,-2.2 111,-2.3 -2,-0.4 28,-0.2 -0.967 13.1-178.2-120.6 130.1 -10.9 10.5 29.0 35 37 A V E -b 62 0A 0 26,-2.6 28,-1.6 -2,-0.5 2,-0.3 -0.912 17.3-154.8-123.2 98.5 -8.0 8.2 27.8 36 38 A P E +b 63 0A 24 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.588 25.2 159.6 -75.2 134.9 -8.1 4.8 29.7 37 39 A T E -b 64 0A 14 26,-1.5 28,-1.9 -2,-0.3 3,-0.1 -0.943 48.6-134.3-143.7 168.5 -4.8 3.0 29.9 38 40 A M - 0 0 128 1,-0.4 26,-0.2 -2,-0.3 28,-0.1 0.034 57.2-119.9-105.1 21.8 -2.9 0.4 31.9 39 41 A G S S+ 0 0 2 24,-0.4 -1,-0.4 1,-0.1 3,-0.1 -0.343 79.9 112.7 72.4-159.5 0.2 2.6 32.2 40 42 A A S S- 0 0 45 1,-0.2 -1,-0.1 -3,-0.1 -2,-0.1 0.950 70.4-148.7 55.0 51.5 3.6 1.6 30.8 41 43 A L + 0 0 5 4,-0.1 2,-0.2 3,-0.1 -1,-0.2 -0.155 29.9 163.4 -69.5 144.5 3.1 4.4 28.4 42 44 A H >> - 0 0 25 -3,-0.1 4,-2.1 142,-0.1 3,-0.6 -0.812 55.3 -76.7-143.7 180.0 4.4 4.6 24.9 43 45 A E H 3> S+ 0 0 88 1,-0.3 4,-1.6 -2,-0.2 5,-0.1 0.750 123.9 61.3 -59.9 -23.8 3.8 6.6 21.7 44 46 A G H 3> S+ 0 0 11 2,-0.2 4,-1.0 1,-0.2 -1,-0.3 0.951 107.6 43.7 -64.7 -47.0 0.6 4.7 20.9 45 47 A H H X> S+ 0 0 30 -3,-0.6 4,-2.0 1,-0.2 3,-0.7 0.902 109.3 58.6 -61.1 -41.3 -0.9 5.9 24.1 46 48 A L H 3X S+ 0 0 5 -4,-2.1 4,-2.9 1,-0.3 -1,-0.2 0.829 97.5 60.8 -63.4 -28.2 0.4 9.4 23.4 47 49 A A H 3X S+ 0 0 19 -4,-1.6 4,-2.1 -3,-0.2 -1,-0.3 0.884 104.9 47.9 -60.5 -40.3 -1.5 9.4 20.2 48 50 A L H < S+ 0 0 0 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.896 108.9 55.0 -62.6 -43.0 -7.9 14.4 23.2 53 55 A K H 3< S+ 0 0 79 -4,-2.5 -1,-0.2 1,-0.3 5,-0.2 0.729 92.7 71.7 -67.7 -21.8 -5.7 17.5 23.5 54 56 A R T 3< S+ 0 0 180 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.671 75.8 91.7 -63.5 -19.2 -6.8 18.7 20.0 55 57 A V S X S- 0 0 9 -3,-1.5 3,-2.1 -4,-0.3 -22,-0.1 -0.709 94.6-111.3 -80.5 112.8 -10.2 19.5 21.4 56 58 A P T 3 S+ 0 0 96 0, 0.0 -25,-0.4 0, 0.0 -2,-0.1 -0.239 92.6 2.8 -55.1 131.9 -9.9 23.1 22.4 57 59 A G T 3 S+ 0 0 48 1,-0.2 -3,-0.1 -4,-0.2 -4,-0.1 0.397 92.7 159.9 81.3 -0.5 -9.9 23.8 26.1 58 60 A S < - 0 0 4 -3,-2.1 2,-0.7 -5,-0.2 -1,-0.2 -0.162 40.1-142.2 -61.9 144.3 -10.1 20.2 27.0 59 61 A V E -b 32 0A 0 -28,-2.7 -26,-2.9 28,-0.1 2,-0.6 -0.951 23.8-149.2 -96.5 115.2 -9.2 18.7 30.4 60 62 A V E -b 33 0A 0 -2,-0.7 29,-1.9 26,-0.3 28,-0.8 -0.816 12.1-167.8 -92.5 125.4 -7.5 15.5 29.5 61 63 A V E -bd 34 89A 0 -28,-2.8 -26,-2.6 -2,-0.6 2,-0.5 -0.953 1.4-170.0-110.8 121.7 -7.9 12.8 32.1 62 64 A V E -bd 35 90A 0 27,-2.5 29,-2.5 -2,-0.5 2,-0.3 -0.971 8.0-156.1-112.3 124.8 -5.7 9.7 31.7 63 65 A S E -bd 36 91A 1 -28,-1.6 -26,-1.5 -2,-0.5 2,-0.4 -0.780 4.9-162.5 -98.8 146.1 -6.5 6.8 33.9 64 66 A I E +b 37 0A 30 27,-2.7 2,-0.3 -2,-0.3 -26,-0.2 -0.978 30.9 140.1-124.5 113.4 -3.9 4.2 34.8 65 67 A F - 0 0 16 -28,-1.9 2,-0.6 -2,-0.4 -26,-0.1 -0.940 39.3-153.0-156.4 132.7 -5.4 0.9 36.1 66 68 A V - 0 0 95 -2,-0.3 -28,-0.1 -28,-0.1 -2,-0.0 -0.933 27.2-139.1-103.2 113.9 -4.7 -2.8 35.8 67 69 A N - 0 0 40 -2,-0.6 61,-0.1 1,-0.1 2,-0.0 -0.490 23.2-110.2 -72.4 138.2 -8.0 -4.7 36.4 68 70 A P - 0 0 56 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.403 35.8-109.8 -61.1 146.3 -7.7 -7.9 38.4 69 71 A M - 0 0 139 1,-0.1 3,-0.1 4,-0.1 55,-0.0 -0.617 33.6-121.3 -77.9 139.6 -8.2 -11.1 36.4 70 72 A Q > - 0 0 50 -2,-0.3 3,-1.6 1,-0.2 -1,-0.1 -0.195 49.4 -56.9 -75.5 171.4 -11.4 -12.9 37.2 71 73 A F T 3 S+ 0 0 208 1,-0.2 -1,-0.2 52,-0.0 52,-0.1 -0.084 121.3 10.7 -53.6 144.4 -11.5 -16.6 38.5 72 74 A G T 3 0 0 75 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.541 360.0 360.0 67.4 9.6 -9.9 -19.3 36.4 73 75 A A < 0 0 63 -3,-1.6 -1,-0.2 48,-0.1 -4,-0.1 -0.781 360.0 360.0 -99.9 360.0 -8.3 -16.7 34.1 74 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 75 86 A P 0 0 187 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.9 9.2 3.2 39.5 76 87 A D - 0 0 115 -36,-0.0 3,-0.3 0, 0.0 4,-0.2 -0.875 360.0-119.4-141.3 172.7 8.3 4.3 36.0 77 88 A D S > S+ 0 0 96 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.095 71.9 117.1-107.7 24.8 8.0 7.6 34.0 78 89 A D H > S+ 0 0 9 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.930 80.1 43.8 -55.7 -51.1 4.3 7.3 33.2 79 90 A L H > S+ 0 0 63 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.908 112.1 53.6 -66.4 -38.3 3.3 10.4 35.1 80 91 A A H > S+ 0 0 61 2,-0.2 4,-2.1 -4,-0.2 -1,-0.2 0.911 108.4 50.8 -58.3 -41.4 6.4 12.4 33.8 81 92 A Q H X S+ 0 0 44 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.946 111.2 47.6 -63.5 -44.9 5.3 11.5 30.2 82 93 A L H <>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 3,-0.5 0.905 109.0 54.0 -62.8 -42.2 1.7 12.7 30.9 83 94 A R H ><5S+ 0 0 169 -4,-2.6 3,-1.6 1,-0.2 -1,-0.2 0.936 107.1 51.4 -56.2 -43.6 3.0 15.9 32.5 84 95 A A H 3<5S+ 0 0 87 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.747 106.2 55.9 -69.9 -22.2 5.1 16.7 29.3 85 96 A E T 3<5S- 0 0 41 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.380 118.6-108.6 -87.0 0.4 2.0 16.1 27.1 86 97 A G T < 5 + 0 0 30 -3,-1.6 2,-0.4 -4,-0.3 -26,-0.3 0.760 60.5 161.1 77.3 23.5 -0.1 18.7 29.0 87 98 A V < - 0 0 1 -5,-2.2 -1,-0.2 1,-0.1 -26,-0.1 -0.642 22.5-167.7 -77.3 129.6 -2.4 16.2 30.7 88 99 A E + 0 0 8 -28,-0.8 -78,-1.5 -2,-0.4 2,-0.4 0.682 67.8 42.0 -94.9 -19.8 -4.0 17.9 33.7 89 100 A I E -ad 10 61A 0 -29,-1.9 -27,-2.5 -80,-0.2 2,-0.5 -0.984 54.3-177.4-133.4 123.9 -5.5 14.8 35.5 90 101 A A E -ad 11 62A 0 -80,-2.4 -78,-2.7 -2,-0.4 2,-0.6 -0.988 13.5-159.0-109.6 127.6 -4.0 11.4 36.0 91 102 A F E +ad 12 63A 0 -29,-2.5 -27,-2.7 -2,-0.5 -78,-0.2 -0.941 17.2 169.9-111.6 114.0 -6.3 9.0 37.8 92 103 A T + 0 0 34 -80,-2.6 -27,-0.1 -2,-0.6 2,-0.1 -0.638 11.7 178.4-126.6 65.7 -4.4 6.1 39.4 93 104 A P - 0 0 10 0, 0.0 2,-0.2 0, 0.0 -79,-0.1 -0.382 25.1-124.9 -71.7 151.9 -6.8 4.1 41.6 94 105 A T > - 0 0 84 -81,-0.4 4,-1.9 1,-0.1 5,-0.2 -0.470 29.6-108.6 -79.0 163.4 -6.0 1.0 43.6 95 106 A T H > S+ 0 0 67 1,-0.2 4,-2.4 2,-0.2 -1,-0.1 0.914 122.5 54.3 -56.6 -43.5 -7.9 -2.2 43.1 96 107 A A H 4 S+ 0 0 70 1,-0.2 -1,-0.2 2,-0.2 6,-0.2 0.851 106.5 51.1 -60.3 -36.4 -9.5 -1.6 46.5 97 108 A A H 4 S+ 0 0 31 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.847 115.8 41.7 -69.8 -37.2 -10.6 1.9 45.5 98 109 A M H < S+ 0 0 1 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.803 128.8 29.3 -76.7 -32.1 -12.3 0.6 42.3 99 110 A Y >< + 0 0 30 -4,-2.4 3,-2.0 -5,-0.2 -1,-0.2 -0.441 66.4 153.0-128.8 60.3 -13.7 -2.5 44.0 100 111 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.731 85.4 37.6 -64.5 -23.6 -14.4 -1.5 47.6 101 112 A D T 3 S- 0 0 104 1,-0.5 -5,-0.1 -3,-0.1 -2,-0.0 0.050 118.1-114.2-112.3 23.9 -17.2 -4.1 47.9 102 113 A G < - 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