==== 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 14-AUG-09 3IOC . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.CIULLI,D.E.SCOTT,C.ABELL . 547 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 386 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 9.0 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 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 3 0.5 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 . 40 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 30.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 3 0 1 0 0 1 0 3 1 6 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 0 2 0 2 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 1 0 0 0 1 1 1 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 . 1 2 0 0 2 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 4 A P 0 0 117 0, 0.0 2,-0.4 0, 0.0 10,-0.0 0.000 360.0 360.0 360.0 103.5 -3.0 24.1 18.8 2 5 A A - 0 0 62 2,-0.0 2,-0.5 18,-0.0 18,-0.1 -0.684 360.0-170.6 -98.2 132.2 -4.2 25.8 15.5 3 6 A F - 0 0 41 -2,-0.4 83,-0.1 6,-0.0 5,-0.0 -0.944 5.2-165.1-117.7 108.3 -4.6 24.4 12.0 4 7 A H > - 0 0 113 -2,-0.5 3,-1.4 81,-0.2 -2,-0.0 -0.807 24.4-136.4 -94.2 103.9 -5.2 26.9 9.1 5 8 A P T 3 S+ 0 0 92 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.145 83.1 25.1 -68.8 155.7 -6.4 24.8 6.1 6 9 A G T 3 S+ 0 0 71 1,-0.3 2,-0.2 77,-0.1 77,-0.0 0.276 114.4 88.9 76.6 -9.8 -5.2 25.4 2.6 7 10 A E S < S- 0 0 125 -3,-1.4 2,-0.7 78,-0.1 -1,-0.3 -0.688 89.1 -98.2-112.8 168.2 -2.1 26.9 4.2 8 11 A L - 0 0 29 -2,-0.2 2,-0.5 -3,-0.1 78,-0.2 -0.806 37.5-168.5 -88.3 115.3 1.2 25.6 5.5 9 12 A N E -a 86 0A 11 76,-3.7 78,-2.7 -2,-0.7 2,-0.6 -0.926 5.5-155.8-107.2 124.1 1.0 25.0 9.3 10 13 A V E -a 87 0A 71 -2,-0.5 2,-0.4 76,-0.2 78,-0.2 -0.879 11.9-177.0-109.8 117.8 4.4 24.4 11.1 11 14 A Y E +a 88 0A 14 76,-3.0 78,-3.0 -2,-0.6 -2,-0.0 -0.924 16.9 174.5-117.0 142.0 4.5 22.5 14.4 12 15 A S + 0 0 56 -2,-0.4 79,-0.4 76,-0.2 -1,-0.1 0.681 61.2 79.9-107.6 -33.5 7.5 21.8 16.6 13 16 A A S > S- 0 0 41 1,-0.2 4,-1.7 77,-0.1 3,-0.3 -0.677 72.8-140.1 -84.4 127.7 6.0 20.2 19.6 14 17 A P H > S+ 0 0 26 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.943 103.5 58.1 -46.8 -48.4 5.2 16.5 19.2 15 18 A G H > S+ 0 0 39 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.845 105.1 48.9 -51.1 -45.1 1.9 17.1 21.2 16 19 A D H > S+ 0 0 57 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.979 113.0 44.6 -64.1 -59.8 0.7 19.8 18.7 17 20 A V H X S+ 0 0 1 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.866 115.3 50.8 -50.0 -36.9 1.2 17.8 15.6 18 21 A A H X S+ 0 0 29 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.938 109.9 47.8 -68.9 -47.4 -0.3 14.8 17.3 19 22 A D H X S+ 0 0 84 -4,-2.5 4,-3.1 -5,-0.2 -2,-0.2 0.940 116.4 43.9 -58.4 -51.0 -3.4 16.6 18.5 20 23 A V H X S+ 0 0 8 -4,-2.7 4,-3.1 2,-0.2 5,-0.4 0.978 110.9 52.9 -59.1 -59.0 -4.0 18.1 15.0 21 24 A S H X S+ 0 0 2 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.872 114.3 45.2 -40.3 -46.2 -3.3 14.8 13.1 22 25 A R H X S+ 0 0 129 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.925 111.7 50.2 -67.7 -50.8 -5.9 13.3 15.4 23 26 A A H >X S+ 0 0 44 -4,-3.1 4,-1.5 1,-0.2 3,-1.0 0.980 113.5 47.8 -50.4 -61.3 -8.4 16.2 15.0 24 27 A L H 3<>S+ 0 0 9 -4,-3.1 5,-1.5 1,-0.3 4,-0.4 0.834 105.4 55.5 -48.5 -44.7 -8.0 15.9 11.2 25 28 A R H ><5S+ 0 0 86 -4,-2.0 3,-0.9 -5,-0.4 -1,-0.3 0.854 104.9 55.2 -68.2 -29.6 -8.4 12.2 11.0 26 29 A L H <<5S+ 0 0 107 -4,-1.8 -1,-0.2 -3,-1.0 -2,-0.2 0.961 99.4 61.9 -59.0 -48.3 -11.7 12.6 12.8 27 30 A T T 3<5S- 0 0 99 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.489 124.9 -99.9 -61.5 -0.6 -12.9 15.1 10.1 28 31 A G T < 5S+ 0 0 62 -3,-0.9 2,-0.3 1,-0.4 -3,-0.2 0.645 81.1 135.5 93.9 14.3 -12.6 12.3 7.4 29 32 A R < - 0 0 57 -5,-1.5 2,-0.8 28,-0.0 -1,-0.4 -0.737 52.8-131.0 -99.0 142.8 -9.2 13.5 6.1 30 33 A R E -b 57 0A 80 26,-1.2 28,-2.6 -2,-0.3 2,-0.4 -0.844 16.3-138.8-105.0 112.8 -6.6 11.0 5.5 31 34 A V E -b 58 0A 0 -2,-0.8 108,-3.5 26,-0.2 109,-1.1 -0.501 17.5-171.2 -67.7 125.2 -3.1 11.7 7.0 32 35 A M E -bc 59 140A 0 26,-2.6 28,-3.1 -2,-0.4 2,-0.5 -0.969 9.5-151.5-120.8 121.8 -0.1 11.0 4.8 33 36 A L E -bc 60 141A 0 107,-2.5 109,-2.5 -2,-0.5 28,-0.2 -0.821 13.4-175.9 -97.7 130.1 3.4 11.2 6.4 34 37 A V E -b 61 0A 0 26,-3.1 28,-2.0 -2,-0.5 2,-0.4 -0.889 17.0-156.0-119.7 98.3 6.5 12.1 4.4 35 38 A P E +b 62 0A 20 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.623 23.1 169.3 -79.3 126.7 9.5 11.8 6.8 36 39 A T E -b 63 0A 13 26,-2.3 28,-2.0 -2,-0.4 3,-0.1 -0.861 43.1-142.8-131.1 173.7 12.4 13.9 5.6 37 40 A M - 0 0 107 1,-0.6 26,-0.2 -2,-0.3 28,-0.1 -0.070 59.8-104.7-117.7 25.6 15.8 15.1 6.8 38 41 A G S S+ 0 0 9 24,-0.4 -1,-0.6 1,-0.1 26,-0.1 -0.242 89.3 96.1 74.8-174.5 15.5 18.6 5.1 39 42 A A - 0 0 47 1,-0.2 2,-0.2 -3,-0.1 5,-0.1 0.949 64.7-159.5 56.7 55.1 17.3 19.6 1.9 40 43 A L + 0 0 10 31,-0.2 2,-0.3 3,-0.1 -1,-0.2 -0.436 15.2 178.1 -73.1 129.7 14.4 18.8 -0.3 41 44 A H >> - 0 0 46 -2,-0.2 3,-2.1 140,-0.1 4,-1.6 -0.782 54.0 -80.1-126.3 172.7 15.0 18.2 -3.9 42 45 A E H 3> S+ 0 0 81 -2,-0.3 4,-1.6 1,-0.3 -2,-0.1 0.815 128.5 64.0 -41.4 -32.0 12.8 17.3 -6.8 43 46 A G H 3> S+ 0 0 16 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.829 101.7 45.2 -67.9 -35.6 13.2 13.7 -5.4 44 47 A H H <> S+ 0 0 41 -3,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.850 106.0 63.4 -68.0 -30.7 11.5 14.5 -2.1 45 48 A L H X S+ 0 0 4 -4,-1.6 4,-3.2 1,-0.3 5,-0.2 0.866 95.2 58.0 -71.0 -34.0 8.7 16.3 -4.1 46 49 A A H X S+ 0 0 19 -4,-1.6 4,-2.7 2,-0.2 -1,-0.3 0.952 104.9 52.3 -47.5 -52.1 7.8 13.1 -5.9 47 50 A L H X S+ 0 0 15 -4,-0.9 4,-1.7 1,-0.2 -2,-0.2 0.906 110.6 48.4 -54.7 -43.0 7.2 11.7 -2.4 48 51 A V H X S+ 0 0 1 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.887 112.5 45.5 -64.8 -51.4 4.9 14.7 -1.6 49 52 A R H X S+ 0 0 97 -4,-3.2 4,-2.8 2,-0.2 -2,-0.2 0.908 108.7 55.8 -58.7 -47.1 2.8 14.5 -4.8 50 53 A A H < S+ 0 0 25 -4,-2.7 4,-0.3 -5,-0.2 -2,-0.2 0.951 114.2 41.8 -46.5 -48.8 2.3 10.8 -4.5 51 54 A A H >< S+ 0 0 0 -4,-1.7 3,-1.3 1,-0.3 -2,-0.2 0.883 112.6 55.5 -68.2 -39.5 0.9 11.5 -1.0 52 55 A K H 3< S+ 0 0 95 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.845 95.9 62.7 -65.1 -34.3 -1.0 14.4 -2.3 53 56 A R T 3< S+ 0 0 170 -4,-2.8 -1,-0.3 -3,-0.2 -2,-0.2 0.602 76.7 108.4 -77.1 2.8 -2.8 12.5 -5.0 54 57 A V S X S- 0 0 3 -3,-1.3 3,-2.8 -4,-0.3 -24,-0.2 -0.681 82.5-114.7 -78.8 108.4 -4.5 10.4 -2.2 55 58 A P T 3 S+ 0 0 88 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.141 100.8 12.7 -38.9 112.5 -8.2 11.6 -2.1 56 59 A G T 3 S+ 0 0 38 1,-0.2 -26,-1.2 -4,-0.1 -3,-0.1 0.205 95.3 159.9 99.8 -13.9 -8.9 13.3 1.2 57 60 A S E < -b 30 0A 18 -3,-2.8 2,-0.5 -28,-0.2 -1,-0.2 0.000 30.7-167.6 -51.6 133.0 -5.1 13.5 2.0 58 61 A V E -b 31 0A 0 -28,-2.6 -26,-2.6 26,-0.0 2,-0.5 -1.000 25.2-140.0-109.6 127.9 -3.7 15.9 4.5 59 62 A V E -b 32 0A 4 -2,-0.5 27,-1.7 24,-0.2 2,-0.5 -0.795 18.3-172.0 -94.1 124.4 0.1 15.8 4.0 60 63 A V E -bd 33 86A 0 -28,-3.1 -26,-3.1 -2,-0.5 2,-0.5 -0.962 5.0-171.9-104.8 126.7 2.5 15.9 7.0 61 64 A V E -bd 34 87A 0 25,-2.5 27,-2.1 -2,-0.5 2,-0.4 -0.987 9.5-153.1-116.4 128.8 6.1 16.4 6.0 62 65 A S E -bd 35 88A 0 -28,-2.0 -26,-2.3 -2,-0.5 2,-0.6 -0.827 8.3-166.6-105.8 142.5 8.6 16.0 8.8 63 66 A I E +b 36 0A 23 25,-2.2 2,-0.4 -2,-0.4 -26,-0.2 -0.919 29.7 142.0-125.5 98.6 12.0 17.7 8.7 64 67 A F - 0 0 13 -28,-2.0 2,-0.6 -2,-0.6 27,-0.1 -0.955 37.3-154.6-146.9 126.9 14.3 16.3 11.4 65 68 A V - 0 0 100 -2,-0.4 -28,-0.1 -28,-0.1 -2,-0.0 -0.915 23.8-146.6-101.9 117.8 18.0 15.6 11.3 66 69 A N - 0 0 12 -2,-0.6 2,-0.6 1,-0.1 3,-0.4 -0.718 6.1-151.4 -92.2 126.2 18.6 12.9 13.8 67 70 A P S S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.017 78.9 67.8 -90.2 40.0 21.9 13.1 15.6 68 71 A M 0 0 48 -2,-0.6 56,-0.1 53,-0.1 57,-0.1 0.716 360.0 360.0-127.5 -40.1 22.3 9.2 16.2 69 72 A Q 0 0 60 -3,-0.4 51,-0.2 52,-0.1 52,-0.1 0.483 360.0 360.0 -92.9 360.0 22.8 6.9 13.1 70 ! 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 71 85 A T > 0 0 99 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 50.9 17.9 24.8 4.9 72 86 A P H > + 0 0 85 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.884 360.0 46.2 -47.2 -56.8 14.6 25.0 7.1 73 87 A D H > S+ 0 0 121 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.942 112.9 46.8 -47.3 -66.9 13.2 28.1 5.3 74 88 A D H > S+ 0 0 103 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.926 111.9 51.2 -44.8 -53.0 13.8 26.9 1.7 75 89 A D H X S+ 0 0 3 -4,-2.6 4,-1.6 1,-0.3 -1,-0.2 0.922 111.3 49.5 -54.9 -43.5 12.3 23.5 2.5 76 90 A L H X S+ 0 0 26 -4,-2.4 4,-2.8 -5,-0.3 -1,-0.3 0.915 107.7 52.9 -62.4 -47.1 9.3 25.3 3.9 77 91 A A H X S+ 0 0 41 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.965 108.7 49.7 -50.9 -58.4 9.0 27.5 0.8 78 92 A Q H X S+ 0 0 63 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.833 113.8 48.3 -44.1 -38.7 9.0 24.5 -1.5 79 93 A L H X>S+ 0 0 0 -4,-1.6 5,-2.5 -5,-0.3 4,-0.6 0.937 106.7 51.2 -73.8 -50.3 6.3 23.0 0.7 80 94 A R H ><5S+ 0 0 140 -4,-2.8 3,-0.5 1,-0.2 -2,-0.2 0.885 115.9 48.7 -52.6 -39.6 4.0 26.0 0.9 81 95 A A H 3<5S+ 0 0 85 -4,-2.5 -2,-0.3 -5,-0.2 -1,-0.2 0.765 104.9 53.3 -71.5 -38.1 4.4 25.8 -2.9 82 96 A E H 3<5S- 0 0 41 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.446 120.1-108.0 -76.7 2.0 3.6 22.1 -3.3 83 97 A G T <<5 + 0 0 36 -4,-0.6 2,-0.4 -3,-0.5 -24,-0.2 0.712 60.1 164.5 82.3 23.0 0.4 22.7 -1.3 84 98 A V < - 0 0 1 -5,-2.5 -1,-0.2 1,-0.1 3,-0.1 -0.614 23.5-166.0 -82.4 128.7 1.5 21.0 1.9 85 99 A E + 0 0 27 -2,-0.4 -76,-3.7 -26,-0.3 2,-0.5 0.784 67.0 41.3 -81.8 -30.6 -0.6 21.8 4.9 86 100 A I E -ad 9 60A 0 -27,-1.7 -25,-2.5 -78,-0.2 2,-0.5 -0.944 51.1-177.6-133.2 125.7 1.6 20.5 7.8 87 101 A A E -ad 10 61A 0 -78,-2.7 -76,-3.0 -2,-0.5 2,-0.7 -0.963 12.5-158.7-117.4 120.5 5.3 20.6 8.6 88 102 A F E +ad 11 62A 0 -27,-2.1 -25,-2.2 -2,-0.5 -76,-0.2 -0.875 16.3 171.8 -95.9 110.0 6.5 18.8 11.7 89 103 A T - 0 0 39 -78,-3.0 -25,-0.1 -2,-0.7 -27,-0.1 -0.653 12.4-175.9-118.9 74.3 9.9 20.3 12.8 90 104 A P - 0 0 11 0, 0.0 -77,-0.1 0, 0.0 2,-0.1 -0.291 22.1-121.6 -70.6 156.3 10.8 18.8 16.3 91 105 A T > - 0 0 83 -79,-0.4 4,-1.7 1,-0.1 5,-0.1 -0.411 24.6-114.0 -81.9 166.7 13.9 19.7 18.3 92 106 A T H > S+ 0 0 67 1,-0.2 4,-2.7 2,-0.2 -1,-0.1 0.882 117.6 54.2 -67.4 -36.4 16.4 17.1 19.4 93 107 A A H 4 S+ 0 0 71 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.850 107.7 49.7 -65.7 -37.1 15.4 17.6 23.0 94 108 A A H 4 S+ 0 0 34 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.879 115.7 41.8 -78.4 -28.7 11.8 17.0 22.2 95 109 A M H < S+ 0 0 2 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.804 128.1 29.3 -82.5 -29.3 12.6 13.8 20.3 96 110 A Y >< + 0 0 33 -4,-2.7 3,-1.5 -5,-0.1 -1,-0.2 -0.419 63.8 151.5-123.2 57.5 15.3 12.5 22.8 97 111 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.836 88.9 30.8 -55.5 -24.6 14.3 13.8 26.2 98 112 A D T 3 S- 0 0 82 1,-0.4 2,-0.1 -3,-0.1 -5,-0.1 0.148 107.8-127.6-120.0 11.6 16.0 10.7 27.7 99 113 A G < - 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