==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 03-MAY-10 3MUE . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR Y.KIM,M.MAKOWSKA-GRZYSKA,N.MALTSEVA,K.KWON,W.F.ANDERSON,A.JO . 1137 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55942.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 799 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 0 0.0 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 . 75 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 126 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 361 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 1.7 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 4 1 4 0 0 1 3 1 0 13 4 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 8 0 4 4 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 0 2 0 0 0 0 4 0 4 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 4 0 0 4 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 0 A A 0 0 129 0, 0.0 83,-0.0 0, 0.0 88,-0.0 0.000 360.0 360.0 360.0 102.8 0.3 -0.3 4.3 2 1 A M - 0 0 31 82,-0.1 2,-0.5 1,-0.1 88,-0.2 -0.116 360.0-138.7 -46.4 139.1 3.2 -1.5 6.4 3 2 A L E -a 90 0A 67 86,-2.3 88,-2.9 85,-0.1 2,-0.6 -0.919 8.8-155.7-107.5 128.8 3.1 -5.2 7.4 4 3 A I E +a 91 0A 84 -2,-0.5 2,-0.4 86,-0.2 88,-0.2 -0.923 16.7 178.6-109.2 114.3 4.2 -6.3 10.9 5 4 A I E +a 92 0A 2 86,-2.8 88,-2.8 -2,-0.6 3,-0.0 -0.897 17.1 176.3-115.9 141.5 5.4 -9.9 11.2 6 5 A E + 0 0 122 -2,-0.4 89,-0.5 86,-0.2 2,-0.4 0.433 57.7 69.3-124.6 -2.1 6.6 -11.8 14.3 7 6 A T S > S- 0 0 50 87,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.915 71.5-128.9-125.7 151.6 7.2 -15.4 13.3 8 7 A L H > S+ 0 0 21 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.901 104.8 51.3 -61.2 -44.8 9.8 -17.1 11.1 9 8 A P H > S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.920 110.0 48.0 -64.1 -43.3 7.3 -19.0 8.9 10 9 A L H > S+ 0 0 71 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.968 114.6 46.5 -58.4 -52.6 5.1 -16.1 8.0 11 10 A L H X S+ 0 0 1 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.911 108.8 53.6 -57.4 -45.2 8.0 -14.0 7.1 12 11 A R H X S+ 0 0 59 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.923 104.1 57.8 -59.7 -41.6 9.7 -16.7 5.0 13 12 A Q H X S+ 0 0 120 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.944 109.7 43.6 -51.4 -54.1 6.4 -17.0 3.1 14 13 A H H X S+ 0 0 24 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.872 109.8 56.3 -55.0 -42.0 6.7 -13.3 2.1 15 14 A I H X S+ 0 0 15 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.926 108.2 49.3 -60.6 -40.9 10.4 -13.7 1.4 16 15 A R H X S+ 0 0 128 -4,-2.9 4,-2.0 2,-0.2 3,-0.3 0.940 111.9 47.4 -60.4 -48.9 9.5 -16.4 -1.1 17 16 A R H X S+ 0 0 76 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.871 106.8 56.7 -60.7 -42.4 6.8 -14.3 -2.8 18 17 A L H <>S+ 0 0 5 -4,-2.7 5,-2.3 2,-0.2 4,-0.4 0.860 106.8 50.7 -60.6 -36.1 9.1 -11.3 -3.0 19 18 A R H ><5S+ 0 0 85 -4,-1.5 3,-2.3 -3,-0.3 -2,-0.2 0.980 110.0 48.3 -62.4 -56.3 11.6 -13.5 -5.0 20 19 A Q H 3<5S+ 0 0 109 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.832 109.6 54.2 -56.2 -31.3 8.9 -14.7 -7.4 21 20 A E T 3<5S- 0 0 51 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.590 110.9-127.0 -81.7 -8.4 7.8 -11.1 -7.8 22 21 A G T < 5 + 0 0 6 -3,-2.3 732,-0.7 -4,-0.4 733,-0.6 0.801 51.2 158.1 75.7 28.4 11.3 -10.2 -8.7 23 22 A K < - 0 0 73 -5,-2.3 2,-0.4 731,-0.1 -1,-0.2 -0.733 41.3-128.5 -97.1 136.9 11.7 -7.4 -6.2 24 23 A R - 0 0 91 -2,-0.4 26,-2.3 120,-0.1 27,-1.8 -0.641 32.7-148.5 -83.9 127.5 15.1 -6.2 -4.9 25 24 A V E -b 51 0A 10 -2,-0.4 120,-2.2 24,-0.2 121,-2.1 -0.841 16.3-164.0-115.7 135.6 15.2 -6.1 -1.1 26 25 A A E -bc 52 146A 0 25,-2.8 27,-2.9 -2,-0.4 2,-0.5 -0.936 7.3-158.8-115.2 134.6 16.8 -4.1 1.6 27 26 A L E -bc 53 147A 0 119,-2.8 121,-1.9 -2,-0.5 27,-0.2 -0.924 6.6-170.4-109.7 127.9 17.2 -5.0 5.3 28 27 A V E -b 54 0A 1 25,-2.3 27,-1.7 -2,-0.5 2,-0.3 -0.927 17.8-154.1-111.0 103.1 17.8 -2.5 8.1 29 28 A P E +b 55 0A 24 0, 0.0 2,-0.3 0, 0.0 27,-0.1 -0.622 26.1 155.9 -79.5 131.1 18.6 -4.5 11.3 30 29 A T E -b 56 0A 17 25,-1.3 27,-2.1 -2,-0.3 3,-0.1 -0.939 49.5-130.7-146.8 171.6 17.8 -2.8 14.6 31 30 A M - 0 0 40 1,-0.4 25,-0.2 -2,-0.3 27,-0.1 0.002 57.6-116.5-114.9 28.8 17.1 -3.2 18.3 32 31 A G S S+ 0 0 5 23,-0.4 -1,-0.4 1,-0.1 3,-0.1 -0.058 83.6 102.0 75.6-173.7 14.0 -0.9 18.4 33 32 A N - 0 0 65 1,-0.1 2,-0.1 -3,-0.1 -1,-0.1 0.975 69.9-164.8 56.1 57.0 13.6 2.3 20.4 34 33 A L + 0 0 7 41,-0.2 2,-0.2 3,-0.1 -1,-0.1 -0.344 21.2 166.6 -84.7 154.3 14.2 4.0 17.1 35 34 A H >> - 0 0 99 -2,-0.1 4,-1.6 -3,-0.1 3,-1.1 -0.828 56.2 -55.7-149.2-174.5 15.1 7.6 16.3 36 35 A D H 3> S+ 0 0 111 1,-0.3 4,-1.6 -2,-0.2 5,-0.2 0.746 125.1 61.4 -38.5 -41.9 16.4 10.0 13.6 37 36 A G H >> S+ 0 0 26 1,-0.2 4,-1.6 2,-0.2 3,-0.6 0.965 107.3 43.3 -52.2 -54.7 19.5 7.9 13.1 38 37 A H H <> S+ 0 0 38 -3,-1.1 4,-2.4 1,-0.3 -2,-0.2 0.891 106.8 60.6 -61.5 -42.9 17.5 4.8 12.1 39 38 A M H 3X S+ 0 0 7 -4,-1.6 4,-2.2 1,-0.2 -1,-0.3 0.851 103.1 52.4 -52.8 -35.2 15.2 6.9 9.9 40 39 A K H X S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 4,-0.8 0.923 110.1 52.0 -69.3 -44.6 17.5 1.6 2.0 46 45 A K H >< S+ 0 0 80 -4,-2.7 3,-0.6 1,-0.3 -2,-0.2 0.890 106.3 56.4 -58.5 -36.8 14.4 2.9 0.3 47 46 A A H 3< S+ 0 0 82 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.667 114.6 37.1 -66.5 -18.3 16.6 4.7 -2.2 48 47 A R H << S+ 0 0 104 -3,-1.3 2,-0.3 -4,-0.5 -1,-0.2 0.290 115.5 39.1-121.5 2.7 18.4 1.5 -3.2 49 48 A A << - 0 0 17 -4,-0.8 -24,-0.2 -3,-0.6 3,-0.1 -0.934 69.5-123.4-144.9 172.1 15.8 -1.3 -3.3 50 49 A D S S+ 0 0 91 -26,-2.3 2,-0.4 -2,-0.3 -25,-0.2 0.804 98.6 30.0 -83.1 -30.3 12.2 -1.9 -4.2 51 50 A V E -b 25 0A 9 -27,-1.8 -25,-2.8 -6,-0.1 2,-0.5 -0.970 68.1-153.4-136.9 140.2 11.2 -3.1 -0.8 52 51 A V E -b 26 0A 2 -2,-0.4 38,-1.9 -27,-0.2 37,-1.0 -0.976 6.9-171.0-120.6 128.6 12.5 -2.3 2.7 53 52 A I E -bd 27 90A 0 -27,-2.9 -25,-2.3 -2,-0.5 2,-0.5 -0.961 5.2-165.4-115.7 123.4 12.3 -4.6 5.7 54 53 A V E -bd 28 91A 1 36,-3.5 38,-3.1 -2,-0.5 2,-0.4 -0.933 5.9-154.9-110.0 129.8 13.1 -3.3 9.1 55 54 A S E -bd 29 92A 2 -27,-1.7 -25,-1.3 -2,-0.5 2,-0.5 -0.845 5.5-165.8-102.3 142.9 13.8 -5.7 12.0 56 55 A I E +b 30 0A 16 36,-2.8 2,-0.3 -2,-0.4 -25,-0.3 -0.975 26.4 148.0-125.7 110.0 13.3 -4.8 15.6 57 56 A F - 0 0 13 -27,-2.1 2,-1.0 -2,-0.5 38,-0.1 -0.853 42.1-146.3-150.3 113.7 14.9 -7.3 18.0 58 57 A V - 0 0 17 -2,-0.3 -27,-0.1 1,-0.1 -2,-0.0 -0.671 32.5-147.7 -76.6 107.6 16.4 -6.8 21.4 59 58 A N > - 0 0 1 -2,-1.0 3,-2.1 1,-0.2 4,-0.4 -0.643 17.0-166.1 -95.7 99.7 19.0 -9.5 21.0 60 59 A P G > S+ 0 0 21 0, 0.0 3,-2.2 0, 0.0 -1,-0.2 0.845 84.0 66.4 -46.9 -41.3 19.9 -11.2 24.4 61 60 A M G 3 S+ 0 0 28 1,-0.3 69,-0.4 69,-0.1 70,-0.2 0.782 100.2 47.8 -55.3 -33.2 23.0 -12.8 22.9 62 61 A Q G < S+ 0 0 18 -3,-2.1 2,-0.9 68,-0.3 -1,-0.3 0.453 86.3 106.2 -91.2 2.1 24.8 -9.5 22.3 63 62 A F < - 0 0 37 -3,-2.2 6,-0.1 -4,-0.4 -1,-0.0 -0.771 54.7-161.9 -90.8 104.7 24.1 -8.3 25.9 64 63 A D S S+ 0 0 47 -2,-0.9 -1,-0.1 1,-0.1 63,-0.0 0.738 74.8 28.2 -41.0 -45.6 27.2 -8.4 28.0 65 64 A R S > S- 0 0 140 1,-0.1 4,-1.2 59,-0.0 -1,-0.1 -0.991 75.7-127.3-134.5 140.0 25.5 -8.2 31.4 66 65 A P H > S+ 0 0 101 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.676 104.3 58.3 -60.1 -24.3 22.0 -9.4 32.4 67 66 A D H > S+ 0 0 81 2,-0.2 4,-1.8 1,-0.2 3,-0.3 0.982 100.0 54.2 -71.1 -58.8 21.0 -6.0 33.9 68 67 A D H 4 S+ 0 0 62 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.857 107.1 55.6 -37.4 -46.6 21.5 -4.0 30.8 69 68 A L H >< S+ 0 0 42 -4,-1.2 3,-2.0 1,-0.2 -1,-0.2 0.956 105.2 48.5 -55.2 -57.1 19.2 -6.4 29.0 70 69 A V H 3< S+ 0 0 115 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.853 114.3 48.0 -52.2 -37.8 16.2 -6.0 31.5 71 70 A R T 3< S+ 0 0 180 -4,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.159 78.5 122.0 -99.7 15.4 16.5 -2.2 31.2 72 71 A Y S < S- 0 0 74 -3,-2.0 2,-0.1 -5,-0.2 -39,-0.1 -0.678 72.2-106.2 -77.5 131.3 16.7 -1.9 27.5 73 72 A P - 0 0 56 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.318 31.1-163.2 -62.4 128.4 13.9 0.3 26.2 74 73 A R + 0 0 139 -2,-0.1 -42,-0.1 -42,-0.1 -43,-0.0 -0.966 23.3 154.5-111.6 129.6 11.0 -1.4 24.5 75 74 A T > + 0 0 29 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.239 2.3 158.5-150.5 48.3 8.8 0.9 22.4 76 75 A L H > S+ 0 0 85 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.870 72.9 53.2 -49.2 -46.9 7.2 -1.2 19.7 77 76 A Q H > S+ 0 0 134 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.947 113.0 40.5 -61.4 -49.8 4.2 1.1 19.1 78 77 A E H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.826 112.3 57.4 -69.1 -28.7 6.2 4.3 18.5 79 78 A D H X S+ 0 0 3 -4,-2.3 4,-2.4 2,-0.2 3,-0.4 0.983 109.5 44.6 -62.5 -51.7 8.8 2.4 16.5 80 79 A C H X S+ 0 0 14 -4,-2.8 4,-3.2 1,-0.3 5,-0.3 0.860 108.3 58.7 -60.6 -36.8 6.1 1.3 14.2 81 80 A E H X S+ 0 0 88 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.3 0.920 109.6 43.8 -54.8 -43.9 4.6 4.8 14.1 82 81 A K H X S+ 0 0 84 -4,-2.0 4,-1.8 -3,-0.4 -2,-0.2 0.911 116.3 45.9 -74.0 -39.3 7.9 6.2 12.8 83 82 A L H <>S+ 0 0 0 -4,-2.4 5,-1.8 2,-0.2 -2,-0.2 0.887 111.2 52.1 -71.8 -40.0 8.5 3.4 10.3 84 83 A N H ><5S+ 0 0 72 -4,-3.2 3,-1.7 -5,-0.2 -1,-0.2 0.936 108.3 51.4 -61.7 -41.0 4.9 3.6 9.0 85 84 A K H 3<5S+ 0 0 157 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.899 106.9 55.1 -58.9 -40.7 5.3 7.3 8.5 86 85 A R T 3<5S- 0 0 94 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.291 117.8-113.6 -77.3 9.9 8.5 6.6 6.5 87 86 A K T < 5 + 0 0 120 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.918 49.6 177.0 61.4 45.7 6.6 4.2 4.2 88 87 A V < - 0 0 4 -5,-1.8 -1,-0.2 1,-0.1 3,-0.1 -0.623 22.6-152.2 -82.1 142.4 8.4 1.0 5.3 89 88 A D S S+ 0 0 58 -37,-1.0 -86,-2.3 -2,-0.3 2,-0.4 0.938 72.0 18.3 -80.9 -48.8 7.1 -2.2 3.7 90 89 A Y E -ad 3 53A 22 -38,-1.9 -36,-3.5 -88,-0.2 2,-0.5 -0.991 53.8-166.1-132.5 130.4 7.9 -4.9 6.3 91 90 A V E -ad 4 54A 0 -88,-2.9 -86,-2.8 -2,-0.4 2,-0.6 -0.970 10.0-161.5-108.8 125.2 8.6 -4.8 10.1 92 91 A F E +ad 5 55A 1 -38,-3.1 -36,-2.8 -2,-0.5 -86,-0.2 -0.931 21.2 161.6-109.1 114.8 10.0 -8.0 11.5 93 92 A A + 0 0 18 -88,-2.8 -36,-0.1 -2,-0.6 2,-0.1 -0.643 11.5 174.5-138.6 74.6 9.6 -8.0 15.3 94 93 A P - 0 0 13 0, 0.0 2,-0.2 0, 0.0 -87,-0.1 -0.367 30.2-111.9 -82.9 159.5 9.9 -11.5 16.8 95 94 A A >> - 0 0 33 -89,-0.5 3,-2.2 -2,-0.1 4,-1.7 -0.559 31.3-109.0 -80.0 156.4 9.9 -12.5 20.4 96 95 A V H 3> S+ 0 0 57 1,-0.3 4,-3.6 2,-0.2 7,-0.1 0.844 119.1 56.2 -50.9 -38.4 13.0 -14.0 22.1 97 96 A E H 34 S+ 0 0 137 1,-0.2 -1,-0.3 2,-0.2 0, 0.0 0.492 104.3 53.6 -82.9 -1.2 11.3 -17.4 22.2 98 97 A E H <4 S+ 0 0 53 -3,-2.2 -1,-0.2 2,-0.1 -2,-0.2 0.801 118.5 33.7 -90.9 -43.7 10.8 -17.4 18.4 99 98 A I H < S+ 0 0 5 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.903 136.4 25.1 -78.0 -43.5 14.4 -16.6 17.7 100 99 A Y >< + 0 0 7 -4,-3.6 3,-2.0 -5,-0.2 -1,-0.2 -0.564 68.4 170.3-122.0 71.4 15.9 -18.6 20.6 101 100 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.772 84.4 32.4 -51.5 -32.8 13.2 -21.3 21.5 102 101 A H T 3 S- 0 0 169 1,-0.4 4,-0.4 -3,-0.1 3,-0.3 -0.161 115.9-104.6-121.8 40.1 15.6 -23.0 23.8 103 102 A G < - 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