==== 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 06-JUL-05 2A7X . 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) . 13329.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 69.0 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 . 25 9.0 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 . 20 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 29.2 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 3 1 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 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 . 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 0 156 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 128.7 -13.2 19.8 46.7 2 4 A P - 0 0 35 0, 0.0 2,-0.0 0, 0.0 10,-0.0 -0.156 360.0 -86.0 -54.9 156.6 -9.6 18.6 46.3 3 5 A A - 0 0 66 2,-0.0 2,-0.4 1,-0.0 18,-0.1 -0.420 43.4-167.7 -69.2 143.4 -7.1 21.1 45.0 4 6 A F - 0 0 39 -3,-0.1 86,-0.1 17,-0.0 5,-0.1 -0.988 6.1-160.4-128.8 126.2 -6.8 21.4 41.2 5 7 A H > - 0 0 112 -2,-0.4 3,-1.5 84,-0.2 -2,-0.0 -0.910 20.9-134.3-107.3 106.5 -4.0 23.3 39.6 6 8 A P T 3 S+ 0 0 92 0, 0.0 3,-0.1 0, 0.0 53,-0.0 -0.264 86.5 18.2 -59.5 144.0 -4.8 24.2 36.0 7 9 A G T 3 S+ 0 0 59 1,-0.2 2,-0.3 80,-0.1 81,-0.1 0.581 112.3 89.1 70.7 10.6 -2.1 23.6 33.4 8 10 A E S < S- 0 0 99 -3,-1.5 2,-0.3 81,-0.1 -1,-0.2 -0.900 88.8 -92.6-126.9 163.1 -0.2 21.2 35.7 9 11 A L - 0 0 40 -2,-0.3 2,-0.4 -3,-0.1 81,-0.2 -0.627 39.3-170.2 -73.7 133.4 -0.5 17.5 36.3 10 12 A N E -a 90 0A 11 79,-1.4 81,-2.7 -2,-0.3 2,-0.5 -0.998 5.8-157.5-125.0 125.6 -2.9 16.7 39.2 11 13 A V E +a 91 0A 66 -2,-0.4 2,-0.4 79,-0.2 81,-0.2 -0.891 14.6 173.7-111.1 131.6 -2.9 13.0 40.4 12 14 A Y E +a 92 0A 15 79,-2.5 81,-2.7 -2,-0.5 -2,-0.0 -0.985 18.0 179.1-132.3 146.3 -5.9 11.5 42.2 13 15 A S + 0 0 55 -2,-0.4 82,-0.3 79,-0.2 -1,-0.1 0.568 62.4 84.8-117.5 -19.8 -6.5 8.0 43.3 14 16 A A S >> S- 0 0 41 1,-0.1 4,-1.8 80,-0.1 3,-1.0 -0.731 71.8-141.0 -86.4 129.3 -9.9 8.3 45.0 15 17 A P H 3> S+ 0 0 34 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.887 102.1 55.7 -51.8 -43.0 -12.9 8.1 42.6 16 18 A G H 3> S+ 0 0 40 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.813 103.9 53.2 -61.2 -31.7 -14.7 10.8 44.6 17 19 A D H <> S+ 0 0 63 -3,-1.0 4,-2.2 2,-0.2 5,-0.2 0.948 112.5 42.7 -72.4 -48.4 -11.9 13.3 44.2 18 20 A V H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.909 113.2 54.0 -63.8 -38.0 -11.8 12.9 40.4 19 21 A A H X S+ 0 0 20 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.928 110.9 45.2 -61.1 -43.0 -15.6 13.0 40.2 20 22 A D H X S+ 0 0 53 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.902 115.8 45.4 -69.6 -38.9 -15.7 16.3 42.1 21 23 A V H X S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.930 114.0 49.3 -72.8 -40.1 -12.9 18.0 40.2 22 24 A S H X S+ 0 0 3 -4,-2.8 4,-2.8 -5,-0.2 5,-0.2 0.939 111.3 49.0 -62.6 -46.4 -14.3 16.8 36.8 23 25 A R H X S+ 0 0 149 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.930 112.5 48.3 -59.3 -44.8 -17.8 18.1 37.7 24 26 A A H X S+ 0 0 36 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.900 113.4 47.0 -64.4 -39.9 -16.4 21.5 38.8 25 27 A L H ><>S+ 0 0 20 -4,-2.6 5,-1.4 1,-0.2 3,-1.3 0.912 108.2 54.4 -69.3 -42.7 -14.3 21.8 35.6 26 28 A R H ><5S+ 0 0 94 -4,-2.8 3,-1.6 1,-0.3 -1,-0.2 0.866 100.4 61.6 -61.3 -32.9 -17.1 20.8 33.3 27 29 A L H 3<5S+ 0 0 150 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.762 98.3 57.4 -64.1 -24.1 -19.3 23.6 34.8 28 30 A T T <<5S- 0 0 102 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.529 124.8-102.6 -83.3 -3.2 -16.8 26.2 33.6 29 31 A G T < 5S+ 0 0 48 -3,-1.6 2,-0.6 -4,-0.4 -3,-0.2 0.411 78.0 137.5 94.5 -0.5 -17.2 25.0 30.0 30 32 A R < - 0 0 59 -5,-1.4 -1,-0.3 28,-0.1 2,-0.2 -0.712 53.0-132.6 -79.1 121.6 -14.0 23.0 29.8 31 33 A R - 0 0 78 -2,-0.6 28,-2.6 25,-0.4 2,-0.5 -0.497 16.3-133.6 -75.6 143.3 -14.8 19.8 28.1 32 34 A V E -b 59 0A 0 26,-0.2 111,-2.5 109,-0.2 112,-1.1 -0.855 18.1-166.1-104.1 134.3 -13.5 16.6 29.8 33 35 A M E -bc 60 144A 0 26,-2.9 28,-3.1 -2,-0.5 2,-0.5 -0.920 6.2-153.1-117.3 138.7 -11.7 13.9 27.7 34 36 A L E -bc 61 145A 0 110,-2.4 112,-2.3 -2,-0.4 28,-0.2 -0.962 12.6-177.8-117.1 131.1 -11.0 10.5 29.1 35 37 A V E -b 62 0A 0 26,-2.6 28,-1.6 -2,-0.5 2,-0.3 -0.901 17.0-155.2-124.1 96.5 -8.2 8.2 27.9 36 38 A P E +b 63 0A 22 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.574 24.5 160.3 -73.9 131.8 -8.3 4.8 29.8 37 39 A T E -b 64 0A 13 26,-1.5 28,-2.0 -2,-0.3 3,-0.1 -0.940 48.9-134.1-142.5 169.0 -5.0 2.9 30.0 38 40 A M - 0 0 129 1,-0.4 26,-0.1 -2,-0.3 28,-0.1 0.053 57.5-119.9-105.9 23.2 -3.2 0.2 31.9 39 41 A G S S+ 0 0 5 24,-0.4 -1,-0.4 1,-0.1 3,-0.1 -0.266 80.6 111.3 67.4-160.1 -0.1 2.4 32.3 40 42 A A S S- 0 0 59 1,-0.1 -1,-0.1 -3,-0.1 -2,-0.1 0.969 70.0-153.0 52.9 55.4 3.4 1.4 30.9 41 43 A L + 0 0 7 3,-0.1 2,-0.2 4,-0.1 -1,-0.1 -0.256 27.7 163.8 -71.7 144.9 2.8 4.2 28.5 42 44 A H >> - 0 0 37 -3,-0.1 4,-2.1 143,-0.1 3,-0.6 -0.795 56.6 -73.3-142.1-173.4 4.3 4.5 25.0 43 45 A E H 3> S+ 0 0 85 1,-0.3 4,-1.7 -2,-0.2 5,-0.1 0.757 125.6 62.0 -60.9 -25.1 3.7 6.4 21.7 44 46 A G H 3> S+ 0 0 13 1,-0.2 4,-1.0 2,-0.2 3,-0.3 0.962 108.7 41.8 -65.3 -45.6 0.5 4.5 21.0 45 47 A H H <> S+ 0 0 34 -3,-0.6 4,-2.1 1,-0.2 3,-0.5 0.891 109.4 59.0 -63.9 -38.4 -1.0 5.8 24.2 46 48 A L H X S+ 0 0 4 -4,-2.1 4,-3.0 1,-0.3 -1,-0.2 0.815 97.7 60.1 -65.6 -28.5 0.4 9.3 23.5 47 49 A A H X S+ 0 0 19 -4,-1.7 4,-2.2 -3,-0.3 -1,-0.3 0.899 105.4 48.5 -62.3 -41.1 -1.6 9.4 20.2 48 50 A L H X S+ 0 0 16 -4,-1.0 4,-2.1 -3,-0.5 -2,-0.2 0.933 112.4 48.6 -62.5 -45.2 -4.8 9.0 22.3 49 51 A V H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.928 111.6 48.7 -60.9 -44.3 -3.7 11.7 24.6 50 52 A R H X S+ 0 0 92 -4,-3.0 4,-1.1 1,-0.2 -1,-0.2 0.877 109.3 52.8 -65.0 -34.9 -2.8 14.1 21.7 51 53 A A H < S+ 0 0 9 -4,-2.2 3,-0.3 1,-0.2 4,-0.3 0.905 111.3 47.1 -65.2 -40.2 -6.2 13.4 20.0 52 54 A A H >< S+ 0 0 0 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.899 109.4 54.7 -65.4 -40.3 -7.9 14.3 23.3 53 55 A K H 3< S+ 0 0 81 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.726 91.2 73.0 -69.1 -21.1 -5.7 17.5 23.6 54 56 A R T 3< S+ 0 0 184 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.681 75.2 94.1 -65.7 -18.3 -6.8 18.6 20.1 55 57 A V S X S- 0 0 9 -3,-1.5 3,-2.2 -4,-0.3 -22,-0.1 -0.673 92.4-112.1 -82.2 116.1 -10.2 19.5 21.6 56 58 A P T 3 S- 0 0 97 0, 0.0 -25,-0.4 0, 0.0 -2,-0.1 -0.218 92.5 -0.5 -57.2 133.7 -9.8 23.2 22.5 57 59 A G T 3 S+ 0 0 48 1,-0.2 -3,-0.1 -4,-0.2 -4,-0.1 0.441 94.0 156.7 74.3 0.5 -9.9 23.9 26.3 58 60 A S < - 0 0 5 -3,-2.2 2,-0.6 -5,-0.2 -26,-0.2 -0.195 41.8-139.1 -62.9 146.3 -10.2 20.2 27.1 59 61 A V E -b 32 0A 0 -28,-2.6 -26,-2.9 29,-0.1 2,-0.6 -0.961 22.5-146.8 -97.9 118.4 -9.2 18.8 30.4 60 62 A V E -b 33 0A 0 -2,-0.6 30,-1.8 27,-0.3 29,-0.7 -0.821 13.1-168.4 -93.0 124.7 -7.5 15.5 29.6 61 63 A V E -bd 34 90A 0 -28,-3.1 -26,-2.6 -2,-0.6 2,-0.5 -0.940 2.0-170.6-109.8 118.5 -8.0 12.8 32.2 62 64 A V E -bd 35 91A 0 28,-2.5 30,-2.5 -2,-0.5 2,-0.3 -0.968 8.3-156.2-110.0 124.2 -5.8 9.7 31.7 63 65 A S E -bd 36 92A 1 -28,-1.6 -26,-1.5 -2,-0.5 2,-0.5 -0.748 5.6-163.9 -98.6 145.9 -6.7 6.8 34.0 64 66 A I E +b 37 0A 30 28,-2.6 2,-0.3 -2,-0.3 -26,-0.2 -0.967 29.6 140.8-126.8 114.0 -4.1 4.1 34.8 65 67 A F - 0 0 13 -28,-2.0 2,-0.7 -2,-0.5 30,-0.1 -0.961 40.1-150.2-156.6 131.6 -5.6 0.9 36.3 66 68 A V - 0 0 93 -2,-0.3 -28,-0.1 -28,-0.1 30,-0.0 -0.926 26.7-140.0-102.9 109.7 -4.9 -2.8 35.9 67 69 A N - 0 0 41 -2,-0.7 62,-0.1 1,-0.1 61,-0.1 -0.504 24.8-111.0 -72.6 133.0 -8.2 -4.6 36.4 68 70 A P - 0 0 59 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.298 31.7-107.6 -61.1 152.0 -7.8 -7.8 38.4 69 71 A M - 0 0 94 4,-0.1 3,-0.1 1,-0.1 2,-0.1 -0.560 32.2-126.4 -76.2 143.6 -8.3 -11.2 36.6 70 72 A Q > - 0 0 102 -2,-0.2 3,-1.9 1,-0.2 -1,-0.1 -0.342 48.5 -58.7 -83.7 172.0 -11.4 -13.1 37.5 71 73 A F T 3 S+ 0 0 185 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 -0.188 123.8 15.0 -49.9 137.1 -11.4 -16.7 38.6 72 74 A G T 3 S+ 0 0 78 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.368 98.7 113.3 81.1 -2.1 -9.8 -19.2 36.2 73 75 A A < - 0 0 30 -3,-1.9 -1,-0.2 49,-0.1 -4,-0.1 -0.913 45.5-166.6-106.4 124.0 -8.1 -16.5 34.1 74 76 A G 0 0 59 -2,-0.5 -4,-0.1 -3,-0.1 -1,-0.0 -0.068 360.0 360.0 -90.3-165.7 -4.2 -16.2 34.0 75 77 A G 0 0 121 -6,-0.1 -6,-0.0 -2,-0.0 -2,-0.0 -0.349 360.0 360.0-178.2 360.0 -2.0 -13.4 32.7 76 ! 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 77 87 A D 0 0 175 0, 0.0 3,-0.4 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 149.5 8.2 4.0 36.1 78 88 A D > + 0 0 98 1,-0.2 4,-2.4 2,-0.1 5,-0.2 0.154 360.0 117.3-105.0 25.0 7.9 7.3 34.1 79 89 A D H > S+ 0 0 11 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.931 81.0 44.8 -53.7 -50.2 4.1 7.1 33.2 80 90 A L H > S+ 0 0 66 -3,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.902 111.2 53.1 -65.5 -39.8 3.3 10.3 35.1 81 91 A A H > S+ 0 0 64 -4,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.914 109.0 50.4 -58.8 -40.3 6.3 12.1 33.8 82 92 A Q H X S+ 0 0 45 -4,-2.4 4,-1.2 2,-0.2 -2,-0.2 0.919 111.2 48.4 -63.7 -43.0 5.2 11.3 30.3 83 93 A L H <>S+ 0 0 0 -4,-2.3 5,-2.1 1,-0.2 3,-0.4 0.916 109.5 52.4 -64.6 -42.8 1.6 12.5 31.0 84 94 A R H ><5S+ 0 0 157 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.930 106.9 52.5 -58.1 -41.0 3.0 15.7 32.5 85 95 A A H 3<5S+ 0 0 88 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.773 106.2 55.4 -71.0 -22.5 5.1 16.4 29.4 86 96 A E T 3<5S- 0 0 41 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.448 119.0-109.9 -83.1 -2.5 1.9 15.9 27.2 87 97 A G T < 5 + 0 0 31 -3,-1.8 2,-0.4 -4,-0.3 -27,-0.3 0.795 59.5 162.4 77.4 25.1 0.0 18.6 29.1 88 98 A V < - 0 0 2 -5,-2.1 -1,-0.3 1,-0.1 3,-0.1 -0.679 22.2-167.2 -78.1 130.6 -2.3 16.1 30.8 89 99 A E + 0 0 9 -29,-0.7 -79,-1.4 -2,-0.4 2,-0.4 0.673 67.4 42.3 -93.9 -22.2 -4.0 17.9 33.8 90 100 A I E -ad 10 61A 0 -30,-1.8 -28,-2.5 -81,-0.2 2,-0.5 -0.967 53.7-177.9-134.6 125.0 -5.5 14.8 35.5 91 101 A A E -ad 11 62A 0 -81,-2.7 -79,-2.5 -2,-0.4 2,-0.6 -0.972 14.0-159.2-112.0 128.7 -4.1 11.4 36.1 92 102 A F E +ad 12 63A 0 -30,-2.5 -28,-2.6 -2,-0.5 -79,-0.2 -0.936 16.7 170.5-112.2 115.7 -6.5 9.0 37.8 93 103 A T + 0 0 34 -81,-2.7 -28,-0.1 -2,-0.6 -30,-0.1 -0.577 10.4 177.7-129.1 66.7 -4.7 6.1 39.5 94 104 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -80,-0.1 -0.319 25.2-124.6 -73.5 152.1 -7.1 4.1 41.7 95 105 A T > - 0 0 83 -82,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.512 28.9-108.4 -80.3 163.9 -6.3 1.0 43.7 96 106 A T H > S+ 0 0 67 1,-0.2 4,-2.6 2,-0.2 -1,-0.1 0.908 121.3 55.0 -55.8 -41.3 -8.3 -2.2 43.2 97 107 A A H 4 S+ 0 0 71 1,-0.2 -1,-0.2 2,-0.2 6,-0.2 0.851 107.1 49.2 -65.8 -34.5 -9.8 -1.7 46.6 98 108 A A H 4 S+ 0 0 34 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.837 115.1 44.4 -71.3 -34.9 -11.0 1.9 45.7 99 109 A M H < S+ 0 0 1 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.835 127.9 29.0 -75.0 -35.4 -12.6 0.6 42.4 100 110 A Y >< + 0 0 32 -4,-2.6 3,-1.8 -5,-0.2 -1,-0.2 -0.505 66.7 153.2-125.6 62.6 -14.1 -2.5 44.1 101 111 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.725 86.1 37.5 -66.0 -20.5 -14.8 -1.5 47.7 102 112 A D T 3 S- 0 0 103 1,-0.5 -5,-0.1 -3,-0.1 -2,-0.0 0.037 118.5-115.7-116.7 22.0 -17.6 -4.1 47.9 103 113 A G < - 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