==== 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 2A88 . COMPND 2 MOLECULE: PANTOATE--BETA-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 276 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13268.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 69.2 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 . 20 7.2 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 . 81 29.3 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 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 0 158 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 137.8 -13.4 19.8 46.7 2 4 A P - 0 0 31 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.239 360.0 -86.2 -65.2 159.4 -9.8 18.6 46.2 3 5 A A - 0 0 66 2,-0.0 2,-0.4 1,-0.0 18,-0.1 -0.422 43.1-171.3 -67.8 140.4 -7.1 21.0 45.0 4 6 A F - 0 0 40 -3,-0.1 84,-0.1 -2,-0.1 5,-0.1 -0.987 8.6-160.1-132.5 126.6 -6.8 21.3 41.2 5 7 A H > - 0 0 111 -2,-0.4 3,-1.5 82,-0.2 -2,-0.0 -0.921 22.7-132.3-107.8 106.9 -3.9 23.3 39.7 6 8 A P T 3 S+ 0 0 94 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.261 86.7 16.9 -61.1 139.6 -4.8 24.3 36.1 7 9 A G T 3 S+ 0 0 59 1,-0.3 2,-0.3 78,-0.1 79,-0.1 0.599 111.3 89.3 74.4 11.9 -2.1 23.6 33.5 8 10 A E S < S- 0 0 101 -3,-1.5 2,-0.4 79,-0.1 -1,-0.3 -0.889 89.1 -91.4-128.0 164.2 -0.2 21.2 35.7 9 11 A L - 0 0 40 -2,-0.3 2,-0.5 -3,-0.1 79,-0.2 -0.640 40.2-169.8 -74.4 129.7 -0.5 17.4 36.3 10 12 A N E -a 88 0A 11 77,-1.4 79,-2.6 -2,-0.4 2,-0.5 -0.992 6.4-156.3-121.8 123.1 -2.9 16.6 39.2 11 13 A V E +a 89 0A 66 -2,-0.5 2,-0.4 77,-0.2 79,-0.2 -0.863 15.2 174.2-107.9 131.4 -2.9 13.0 40.4 12 14 A Y E +a 90 0A 17 77,-2.7 79,-2.6 -2,-0.5 -2,-0.0 -0.988 19.2 178.1-131.2 146.8 -5.9 11.5 42.2 13 15 A S + 0 0 61 -2,-0.4 80,-0.3 77,-0.2 -1,-0.1 0.594 61.8 85.7-118.7 -21.8 -6.6 8.0 43.3 14 16 A A S >> S- 0 0 36 1,-0.2 4,-1.8 78,-0.1 3,-1.0 -0.736 70.6-142.4 -81.3 127.9 -10.0 8.3 45.0 15 17 A P H 3> S+ 0 0 33 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.886 102.3 55.9 -52.5 -43.1 -12.9 8.0 42.6 16 18 A G H 3> S+ 0 0 40 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.824 103.9 53.6 -60.9 -31.9 -14.8 10.8 44.6 17 19 A D H <> S+ 0 0 63 -3,-1.0 4,-2.3 2,-0.2 5,-0.2 0.948 112.5 42.5 -71.1 -49.8 -11.9 13.2 44.2 18 20 A V H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.3 0.899 113.2 53.3 -58.7 -43.0 -11.8 12.9 40.4 19 21 A A H X S+ 0 0 23 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.937 111.9 45.5 -58.5 -45.5 -15.6 13.0 40.2 20 22 A D H X S+ 0 0 50 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.899 116.0 44.2 -66.9 -43.6 -15.7 16.2 42.1 21 23 A V H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.922 113.8 50.8 -69.6 -43.9 -12.9 17.9 40.2 22 24 A S H X S+ 0 0 4 -4,-2.9 4,-2.7 -5,-0.2 5,-0.2 0.940 110.6 48.6 -59.1 -47.6 -14.3 16.8 36.8 23 25 A R H X S+ 0 0 133 -4,-2.4 4,-1.8 -5,-0.3 -1,-0.2 0.929 111.9 49.5 -58.5 -44.7 -17.8 18.1 37.7 24 26 A A H X S+ 0 0 36 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.899 112.7 47.3 -61.9 -42.6 -16.3 21.5 38.8 25 27 A L H ><>S+ 0 0 19 -4,-2.5 5,-1.5 1,-0.2 3,-1.4 0.932 108.9 53.5 -67.4 -43.2 -14.2 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 0.863 101.1 60.9 -60.9 -35.5 -17.2 20.9 33.3 27 29 A L H 3<5S+ 0 0 145 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.759 99.1 56.7 -64.2 -23.8 -19.3 23.6 34.9 28 30 A T T <<5S- 0 0 104 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.538 125.3-101.7 -82.6 -4.8 -16.8 26.2 33.7 29 31 A G T < 5S+ 0 0 49 -3,-1.7 2,-0.6 -4,-0.4 -3,-0.2 0.407 78.0 137.5 97.3 0.8 -17.2 25.0 30.1 30 32 A R < - 0 0 59 -5,-1.5 -1,-0.3 28,-0.1 2,-0.2 -0.706 52.1-132.9 -80.9 122.7 -14.0 22.9 29.9 31 33 A R - 0 0 78 -2,-0.6 28,-2.6 25,-0.4 2,-0.5 -0.541 15.8-133.8 -77.9 141.7 -14.8 19.7 28.1 32 34 A V E -b 59 0A 0 107,-0.2 109,-2.7 26,-0.2 110,-1.1 -0.830 18.8-167.8-103.0 129.8 -13.5 16.6 29.8 33 35 A M E -bc 60 142A 0 26,-2.8 28,-3.3 -2,-0.5 2,-0.5 -0.937 7.3-152.8-115.4 139.1 -11.7 13.9 27.7 34 36 A L E -bc 61 143A 0 108,-2.4 110,-2.5 -2,-0.4 28,-0.2 -0.948 13.2-176.5-119.0 129.7 -10.9 10.5 29.1 35 37 A V E -b 62 0A 0 26,-2.7 28,-1.7 -2,-0.5 2,-0.4 -0.922 17.9-155.7-119.9 98.4 -8.1 8.2 27.9 36 38 A P E +b 63 0A 20 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.610 23.8 163.1 -77.8 131.3 -8.3 4.9 29.8 37 39 A T E -b 64 0A 12 26,-1.6 28,-2.0 -2,-0.4 3,-0.1 -0.929 47.3-137.1-139.2 169.2 -5.0 3.0 30.1 38 40 A M - 0 0 118 1,-0.5 26,-0.1 -2,-0.3 28,-0.1 0.093 58.4-115.1-108.2 23.4 -3.3 0.2 32.0 39 41 A G S S+ 0 0 7 24,-0.3 -1,-0.5 1,-0.1 3,-0.1 -0.297 83.5 106.8 75.0-166.4 -0.0 2.2 32.3 40 42 A A - 0 0 55 1,-0.2 -1,-0.1 -3,-0.1 2,-0.1 0.969 69.2-155.2 54.8 54.6 3.3 1.2 30.7 41 43 A L + 0 0 11 3,-0.1 2,-0.2 4,-0.1 -1,-0.2 -0.338 24.6 168.9 -73.6 144.0 2.7 4.1 28.4 42 44 A H >> - 0 0 44 -3,-0.1 4,-1.8 -2,-0.1 3,-0.9 -0.730 54.8 -74.6-136.3-173.1 4.2 4.3 24.9 43 45 A E H 3> S+ 0 0 85 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.760 125.2 63.9 -61.2 -28.3 3.6 6.5 21.8 44 46 A G H 3> S+ 0 0 13 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.935 107.2 43.2 -59.4 -44.4 0.4 4.7 20.9 45 47 A H H <> S+ 0 0 31 -3,-0.9 4,-2.3 1,-0.2 3,-0.3 0.888 109.0 56.8 -67.2 -40.9 -1.0 6.1 24.2 46 48 A L H X S+ 0 0 5 -4,-1.8 4,-3.0 1,-0.2 -1,-0.2 0.849 102.8 57.5 -61.0 -31.7 0.5 9.5 23.6 47 49 A A H X S+ 0 0 17 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.891 105.2 49.3 -64.0 -38.3 -1.4 9.6 20.3 48 50 A L H X S+ 0 0 13 -4,-1.2 4,-2.0 -3,-0.3 -2,-0.2 0.930 112.2 48.8 -64.3 -45.7 -4.7 9.1 22.3 49 51 A V H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.927 111.1 49.4 -60.3 -46.1 -3.7 11.9 24.6 50 52 A R H X S+ 0 0 89 -4,-3.0 4,-1.1 1,-0.2 -1,-0.2 0.870 108.9 52.8 -62.4 -36.1 -2.8 14.2 21.6 51 53 A A H < S+ 0 0 12 -4,-2.3 3,-0.3 1,-0.2 4,-0.3 0.894 111.1 47.2 -64.1 -38.9 -6.1 13.4 20.0 52 54 A A H >< S+ 0 0 0 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.894 108.7 55.2 -66.5 -38.9 -7.9 14.4 23.2 53 55 A K H 3< S+ 0 0 81 -4,-2.4 5,-0.2 1,-0.3 -1,-0.2 0.737 91.8 72.0 -70.4 -21.2 -5.8 17.6 23.5 54 56 A R T 3< S+ 0 0 176 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.649 75.5 91.7 -68.0 -16.9 -6.9 18.8 20.0 55 57 A V S X S- 0 0 9 -3,-1.4 3,-2.1 -4,-0.3 -22,-0.1 -0.735 95.5-109.9 -79.1 111.7 -10.3 19.5 21.5 56 58 A P T 3 S+ 0 0 98 0, 0.0 -25,-0.4 0, 0.0 -2,-0.1 -0.190 92.5 0.3 -55.0 129.5 -10.0 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 0.454 92.8 158.6 81.5 1.3 -9.9 23.9 26.3 58 60 A S < - 0 0 3 -3,-2.1 2,-0.6 -5,-0.2 -1,-0.2 -0.193 40.1-141.0 -64.7 144.9 -10.2 20.2 27.1 59 61 A V E -b 32 0A 0 -28,-2.6 -26,-2.8 27,-0.1 2,-0.6 -0.962 22.7-146.7 -97.2 121.0 -9.2 18.8 30.4 60 62 A V E -b 33 0A 0 -2,-0.6 28,-1.7 25,-0.3 27,-0.7 -0.820 13.1-167.7 -94.6 126.4 -7.5 15.5 29.6 61 63 A V E -bd 34 88A 0 -28,-3.3 -26,-2.7 -2,-0.6 2,-0.5 -0.942 1.4-169.2-111.0 122.7 -8.0 12.8 32.2 62 64 A V E -bd 35 89A 0 26,-2.7 28,-2.6 -2,-0.5 2,-0.3 -0.964 7.2-156.7-110.6 123.4 -5.8 9.7 31.8 63 65 A S E -bd 36 90A 1 -28,-1.7 -26,-1.6 -2,-0.5 2,-0.4 -0.765 6.2-166.1 -97.9 145.7 -6.6 6.7 34.0 64 66 A I E +b 37 0A 29 26,-2.6 2,-0.3 -2,-0.3 -26,-0.2 -0.965 28.1 141.9-125.8 114.9 -4.1 4.0 34.8 65 67 A F - 0 0 10 -28,-2.0 2,-0.6 -2,-0.4 28,-0.1 -0.939 39.2-147.1-156.0 127.6 -5.6 0.9 36.3 66 68 A V - 0 0 96 -2,-0.3 -28,-0.1 -28,-0.1 -2,-0.0 -0.880 27.4-131.3 -95.5 117.4 -4.7 -2.7 35.9 67 69 A N - 0 0 39 -2,-0.6 3,-0.1 1,-0.1 60,-0.1 -0.516 27.4-111.8 -71.9 131.2 -7.9 -4.8 36.1 68 70 A P - 0 0 66 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.242 35.3 -97.6 -59.7 151.3 -7.5 -7.8 38.5 69 71 A M - 0 0 140 1,-0.0 2,-0.2 57,-0.0 3,-0.1 -0.571 36.3-134.7 -69.2 127.7 -7.5 -11.3 37.1 70 72 A Q > - 0 0 84 -2,-0.3 3,-1.8 1,-0.2 52,-0.1 -0.515 42.6 -71.3 -79.0 153.1 -10.9 -13.0 37.4 71 73 A F T 3 S+ 0 0 182 1,-0.2 -1,-0.2 -2,-0.2 51,-0.1 -0.026 117.0 11.5 -46.6 143.8 -11.0 -16.7 38.6 72 74 A G T 3 0 0 78 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.429 360.0 360.0 66.2 1.3 -9.7 -19.5 36.3 73 75 A A < 0 0 60 -3,-1.8 -1,-0.2 47,-0.1 47,-0.1 -0.769 360.0 360.0 -94.8 360.0 -8.2 -16.8 34.0 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 87 A D 0 0 169 0, 0.0 3,-0.2 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 124.1 8.1 3.8 36.1 76 88 A D > + 0 0 95 1,-0.2 4,-2.2 2,-0.1 5,-0.2 0.114 360.0 117.0-110.5 22.8 7.8 7.1 34.2 77 89 A D H > S+ 0 0 8 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.940 80.0 45.3 -55.8 -50.0 4.1 7.0 33.2 78 90 A L H > S+ 0 0 63 -3,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.895 110.4 53.5 -66.8 -38.3 3.2 10.2 35.1 79 91 A A H > S+ 0 0 62 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.903 108.7 50.6 -57.8 -41.2 6.2 12.1 33.8 80 92 A Q H X S+ 0 0 41 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.944 112.0 47.6 -63.3 -44.9 5.2 11.2 30.2 81 93 A L H <>S+ 0 0 0 -4,-2.4 5,-2.1 1,-0.2 3,-0.3 0.919 109.6 51.8 -63.4 -43.9 1.7 12.5 30.9 82 94 A R H ><5S+ 0 0 163 -4,-2.9 3,-1.8 1,-0.2 -1,-0.2 0.938 107.4 53.6 -58.1 -41.9 3.0 15.7 32.5 83 95 A A H 3<5S+ 0 0 89 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.784 105.7 54.9 -64.1 -28.1 5.2 16.3 29.4 84 96 A E T 3<5S- 0 0 43 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.417 119.8-109.0 -82.1 0.4 2.0 16.0 27.2 85 97 A G T < 5 + 0 0 33 -3,-1.8 2,-0.3 -4,-0.3 -25,-0.3 0.736 59.4 163.4 75.9 21.6 0.1 18.6 29.2 86 98 A V < - 0 0 2 -5,-2.1 -1,-0.2 -6,-0.2 -25,-0.1 -0.619 20.9-167.9 -69.8 130.0 -2.3 16.1 30.8 87 99 A E + 0 0 9 -27,-0.7 -77,-1.4 -2,-0.3 2,-0.4 0.639 67.5 43.0 -95.7 -20.5 -3.9 17.9 33.8 88 100 A I E -ad 10 61A 0 -28,-1.7 -26,-2.7 -79,-0.2 2,-0.5 -0.961 54.2-179.2-134.0 123.0 -5.5 14.8 35.5 89 101 A A E -ad 11 62A 0 -79,-2.6 -77,-2.7 -2,-0.4 2,-0.6 -0.976 13.9-159.2-112.0 129.0 -4.1 11.3 36.1 90 102 A F E +ad 12 63A 0 -28,-2.6 -26,-2.6 -2,-0.5 -77,-0.2 -0.937 17.5 169.1-112.0 115.4 -6.5 9.0 37.8 91 103 A T + 0 0 42 -79,-2.6 -26,-0.1 -2,-0.6 -28,-0.1 -0.608 11.6 178.4-128.1 66.4 -4.7 6.0 39.5 92 104 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -78,-0.1 -0.341 25.9-121.5 -73.7 155.8 -7.1 4.2 41.8 93 105 A T > - 0 0 79 -80,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.465 27.8-109.0 -81.3 163.4 -6.3 1.1 43.8 94 106 A T H > S+ 0 0 71 1,-0.2 4,-2.8 2,-0.2 -1,-0.1 0.922 121.3 55.5 -56.5 -42.0 -8.2 -2.2 43.3 95 107 A A H 4 S+ 0 0 72 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.831 106.9 48.9 -63.0 -36.7 -9.8 -1.7 46.7 96 108 A A H 4 S+ 0 0 34 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.842 117.1 42.0 -70.9 -35.2 -11.1 1.8 45.6 97 109 A M H < S+ 0 0 1 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.819 128.6 29.2 -77.6 -32.2 -12.5 0.4 42.4 98 110 A Y >< + 0 0 38 -4,-2.8 3,-1.9 -5,-0.2 -1,-0.2 -0.452 66.8 150.3-126.6 58.1 -13.9 -2.9 44.0 99 111 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.691 86.1 36.7 -68.0 -16.7 -14.8 -1.9 47.6 100 112 A D T 3 S- 0 0 99 1,-0.5 -5,-0.1 -3,-0.1 -2,-0.0 0.015 113.1-124.3-118.1 22.6 -17.5 -4.5 47.5 101 113 A G < - 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