==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 30-MAR-09 3GUZ . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.S.CHAKRABARTI,K.G.THAKUR,B.GOPAL,S.P.SARMA . 332 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15881.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 231 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 22 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 121 36.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 2 0 2 0 0 1 2 0 0 3 2 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 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 PARALLEL BRIDGES PER LADDER . 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 1 A M 0 0 85 0, 0.0 2,-0.4 0, 0.0 88,-0.2 0.000 360.0 360.0 360.0 143.8 11.2 -33.6 3.3 2 2 A L E -a 89 0A 74 86,-2.3 88,-2.6 85,-0.0 2,-0.5 -0.872 360.0-157.1-107.1 133.8 13.9 -33.3 0.6 3 3 A I E -a 90 0A 84 -2,-0.4 2,-0.4 86,-0.2 88,-0.2 -0.968 13.1-172.3-112.0 123.4 16.4 -30.4 0.7 4 4 A I E +a 91 0A 7 86,-3.4 88,-2.6 -2,-0.5 -2,-0.0 -0.944 17.3 170.4-118.6 126.7 17.9 -29.6 -2.7 5 5 A E + 0 0 119 -2,-0.4 89,-0.6 86,-0.2 2,-0.3 0.539 58.5 65.3-112.0 -12.3 20.7 -27.2 -3.2 6 6 A T S > S- 0 0 43 87,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.833 73.2-128.3-115.3 157.7 21.7 -27.7 -6.9 7 7 A L H > S+ 0 0 45 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.920 107.5 52.2 -68.2 -44.7 20.0 -27.0 -10.3 8 8 A P H > S+ 0 0 99 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.912 112.4 45.1 -61.1 -40.7 20.6 -30.5 -11.7 9 9 A L H > S+ 0 0 88 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.894 113.6 50.0 -68.9 -35.9 19.2 -32.2 -8.6 10 10 A L H X S+ 0 0 1 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.955 110.2 51.1 -63.6 -49.5 16.2 -29.8 -8.6 11 11 A R H X S+ 0 0 106 -4,-3.1 4,-2.8 1,-0.2 -2,-0.2 0.923 107.9 53.3 -53.0 -46.8 15.6 -30.5 -12.3 12 12 A Q H X S+ 0 0 94 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.894 112.3 43.6 -53.0 -44.7 15.6 -34.3 -11.6 13 13 A Q H X S+ 0 0 29 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.893 110.7 54.1 -74.5 -39.4 13.0 -33.9 -8.9 14 14 A I H X S+ 0 0 14 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.953 110.8 47.7 -57.5 -46.7 10.8 -31.6 -11.0 15 15 A R H X S+ 0 0 116 -4,-2.8 4,-2.7 -5,-0.3 -1,-0.2 0.904 110.7 51.0 -56.9 -41.6 10.9 -34.1 -13.7 16 16 A R H X S+ 0 0 106 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.918 110.6 48.5 -62.0 -46.3 10.0 -36.9 -11.3 17 17 A L H <>S+ 0 0 16 -4,-2.8 5,-2.5 2,-0.2 -1,-0.2 0.892 111.0 51.6 -62.2 -41.4 7.0 -35.0 -9.9 18 18 A R H ><5S+ 0 0 88 -4,-2.3 3,-1.9 -5,-0.2 -2,-0.2 0.938 109.3 49.2 -59.2 -48.2 5.8 -34.3 -13.5 19 19 A M H 3<5S+ 0 0 165 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.843 108.9 54.3 -65.0 -27.6 6.0 -37.9 -14.4 20 20 A E T 3<5S- 0 0 106 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.462 113.9-118.3 -81.6 -1.9 4.0 -38.8 -11.2 21 21 A G T < 5 + 0 0 61 -3,-1.9 2,-0.2 1,-0.2 -3,-0.2 0.731 53.7 167.6 77.0 17.0 1.3 -36.4 -12.2 22 22 A K < - 0 0 82 -5,-2.5 2,-0.5 -6,-0.1 -1,-0.2 -0.529 35.6-137.1 -73.6 131.7 1.8 -34.1 -9.1 23 23 A R - 0 0 101 -2,-0.2 27,-2.2 110,-0.1 26,-1.7 -0.832 31.9-155.1 -79.0 127.3 0.2 -30.7 -8.9 24 24 A V E -b 50 0A 9 -2,-0.5 110,-2.4 25,-0.2 111,-1.7 -0.902 16.9-165.4-118.8 128.9 2.9 -28.5 -7.4 25 25 A A E -bc 51 135A 0 25,-2.9 27,-2.8 -2,-0.4 2,-0.4 -0.926 10.0-154.8-108.7 141.5 2.8 -25.3 -5.5 26 26 A L E -bc 52 136A 0 109,-2.1 111,-2.1 -2,-0.4 27,-0.2 -0.948 6.6-167.2-114.5 135.4 5.8 -23.0 -5.0 27 27 A V E -b 53 0A 0 25,-2.3 27,-1.9 -2,-0.4 2,-0.4 -0.930 15.5-151.9-116.8 103.8 6.3 -20.6 -2.1 28 28 A P E +b 54 0A 22 0, 0.0 2,-0.3 0, 0.0 27,-0.1 -0.602 26.8 160.2 -73.6 134.5 9.2 -18.3 -2.8 29 29 A T E -b 55 0A 15 25,-1.2 27,-2.1 -2,-0.4 3,-0.1 -0.954 46.8-137.3-143.4 164.6 11.0 -17.0 0.3 30 30 A M - 0 0 37 1,-0.4 25,-0.1 -2,-0.3 27,-0.1 0.023 57.8-116.9-107.3 30.0 14.3 -15.4 1.4 31 31 A G S S+ 0 0 2 23,-0.4 -1,-0.4 1,-0.1 3,-0.1 -0.253 82.1 110.4 68.1-159.2 14.4 -17.6 4.5 32 32 A N - 0 0 36 1,-0.2 2,-0.1 -3,-0.1 -1,-0.1 0.948 65.2-161.4 47.9 54.5 14.4 -16.3 8.1 33 33 A L - 0 0 3 41,-0.2 2,-0.2 3,-0.1 -1,-0.2 -0.400 17.9-177.4 -78.0 139.7 10.9 -17.9 8.3 34 34 A H >> - 0 0 95 -2,-0.1 3,-1.5 -3,-0.1 4,-0.8 -0.728 48.4 -88.2-123.2 173.2 8.4 -17.0 10.9 35 35 A D G >4 S+ 0 0 120 1,-0.3 3,-1.1 -2,-0.2 4,-0.5 0.839 123.8 65.1 -51.2 -33.5 4.9 -18.2 11.7 36 36 A G G >4 S+ 0 0 41 1,-0.3 3,-1.8 2,-0.2 4,-0.5 0.894 93.9 58.3 -60.0 -36.8 3.6 -15.6 9.2 37 37 A H G X> S+ 0 0 52 -3,-1.5 4,-1.5 1,-0.3 3,-1.0 0.767 92.3 71.4 -67.3 -21.1 5.3 -17.4 6.3 38 38 A M H S+ 0 0 95 -3,-1.8 4,-1.6 -4,-0.5 -1,-0.3 0.893 102.4 46.2 -59.7 -38.7 0.2 -18.8 5.9 40 40 A L H <> S+ 0 0 14 -3,-1.0 4,-2.2 -4,-0.5 -2,-0.2 0.900 113.7 47.5 -67.3 -46.6 1.8 -19.2 2.5 41 41 A V H X S+ 0 0 1 -4,-1.5 4,-2.8 2,-0.2 -2,-0.2 0.930 111.9 49.7 -60.1 -41.9 2.7 -22.9 3.1 42 42 A D H X S+ 0 0 56 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.894 111.8 48.2 -68.4 -34.4 -0.7 -23.8 4.5 43 43 A E H X S+ 0 0 64 -4,-1.6 4,-1.5 -5,-0.3 -1,-0.2 0.941 111.8 50.5 -70.7 -42.7 -2.4 -22.2 1.5 44 44 A A H < S+ 0 0 0 -4,-2.2 4,-0.4 1,-0.2 -2,-0.2 0.901 107.7 52.8 -62.0 -42.8 -0.1 -24.0 -0.9 45 45 A K H >< S+ 0 0 72 -4,-2.8 3,-0.8 1,-0.2 -1,-0.2 0.893 109.6 48.6 -62.4 -37.4 -0.8 -27.4 0.8 46 46 A A H 3< S+ 0 0 87 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.836 115.1 46.7 -68.1 -30.6 -4.5 -27.0 0.4 47 47 A R T 3< S+ 0 0 94 -4,-1.5 2,-0.3 -5,-0.1 -1,-0.2 0.288 116.2 27.8-100.5 8.9 -4.0 -26.1 -3.2 48 48 A A < - 0 0 16 -3,-0.8 -24,-0.2 -4,-0.4 3,-0.1 -0.989 66.4-121.2-159.0 168.4 -1.6 -28.7 -4.4 49 49 A D S S+ 0 0 99 -26,-1.7 2,-0.4 -2,-0.3 -25,-0.2 0.859 101.2 29.1 -76.3 -38.4 -0.3 -32.2 -4.0 50 50 A V E -b 24 0A 10 -27,-2.2 -25,-2.9 -3,-0.1 2,-0.5 -0.974 67.7-152.6-131.6 137.8 3.3 -31.1 -3.4 51 51 A V E -b 25 0A 1 -2,-0.4 38,-1.8 35,-0.2 37,-1.5 -0.964 9.4-172.9-114.4 124.4 4.7 -28.0 -1.8 52 52 A A E -bd 26 89A 2 -27,-2.8 -25,-2.3 -2,-0.5 2,-0.5 -0.936 6.0-163.9-110.3 133.7 8.2 -26.7 -2.8 53 53 A V E -bd 27 90A 0 36,-2.5 38,-2.6 -2,-0.4 2,-0.3 -0.982 6.7-151.1-117.7 128.0 9.5 -23.8 -0.8 54 54 A S E -bd 28 91A 0 -27,-1.9 -25,-1.2 -2,-0.5 2,-0.5 -0.738 7.0-166.9 -93.6 145.6 12.5 -21.8 -2.2 55 55 A I E +b 29 0A 16 36,-3.0 2,-0.3 -2,-0.3 -25,-0.3 -0.947 28.7 140.4-126.5 111.0 14.9 -20.1 0.2 56 56 A F - 0 0 13 -27,-2.1 2,-0.9 -2,-0.5 -25,-0.1 -0.871 45.2-143.6-156.1 117.2 17.2 -17.7 -1.5 57 57 A V - 0 0 11 -2,-0.3 -27,-0.1 -27,-0.1 -2,-0.0 -0.768 31.9-143.6 -83.4 109.8 18.4 -14.3 -0.3 58 58 A N > - 0 0 1 -2,-0.9 3,-1.7 1,-0.2 4,-0.2 -0.660 16.5-164.4 -89.4 106.9 18.4 -12.6 -3.7 59 59 A P G > S+ 0 0 26 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.788 83.4 67.8 -58.5 -33.6 21.2 -10.1 -4.1 60 60 A M G 3 S+ 0 0 29 1,-0.2 59,-0.4 59,-0.2 60,-0.2 0.714 98.7 51.4 -61.7 -17.8 19.6 -8.4 -7.2 61 61 A Q G < S+ 0 0 21 -3,-1.7 2,-0.5 58,-0.3 -1,-0.2 0.401 88.7 91.2-104.5 9.4 16.8 -7.0 -5.1 62 62 A F < - 0 0 43 -3,-1.6 6,-0.0 -4,-0.2 4,-0.0 -0.891 56.6-160.7-102.1 131.0 18.8 -5.3 -2.3 63 63 A D S S+ 0 0 150 -2,-0.5 -1,-0.1 1,-0.2 3,-0.1 0.884 79.5 43.6 -74.0 -35.8 19.8 -1.7 -2.9 64 64 A R >> - 0 0 109 1,-0.1 4,-1.8 0, 0.0 3,-1.0 -0.921 69.0-144.5-116.2 129.7 22.6 -1.8 -0.3 65 65 A P H 3> S+ 0 0 93 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.836 102.5 63.5 -54.7 -30.6 25.2 -4.5 0.1 66 66 A E H 3> S+ 0 0 85 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.885 104.0 46.7 -59.7 -41.0 25.0 -3.9 3.9 67 67 A D H <> S+ 0 0 70 -3,-1.0 4,-0.7 2,-0.2 -1,-0.2 0.890 110.9 50.1 -70.5 -40.4 21.5 -4.9 3.9 68 68 A L H >< S+ 0 0 36 -4,-1.8 3,-0.9 1,-0.2 -2,-0.2 0.925 111.5 50.4 -59.8 -44.5 22.1 -8.0 1.9 69 69 A A H 3< S+ 0 0 67 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.840 113.4 45.1 -64.5 -29.3 24.9 -9.0 4.3 70 70 A R H 3< S+ 0 0 179 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.457 78.4 118.8 -97.3 0.9 22.8 -8.5 7.3 71 71 A Y S << S- 0 0 68 -3,-0.9 -39,-0.1 -4,-0.7 -14,-0.1 -0.466 78.5-102.2 -69.1 129.9 19.7 -10.3 6.1 72 72 A P - 0 0 58 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.295 33.1-159.8 -62.0 135.2 19.2 -13.2 8.6 73 73 A R + 0 0 134 -42,-0.1 -42,-0.1 -41,-0.1 -43,-0.0 -0.959 26.8 151.8-115.7 114.9 20.3 -16.5 7.5 74 74 A T > + 0 0 31 -2,-0.5 4,-2.9 1,-0.1 -41,-0.2 -0.452 5.8 156.0-137.9 64.7 18.8 -19.4 9.4 75 75 A L H > S+ 0 0 70 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.922 73.2 50.5 -62.7 -46.2 18.6 -22.4 7.1 76 76 A Q H > S+ 0 0 141 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.946 116.1 44.3 -60.2 -48.0 18.6 -25.2 9.6 77 77 A E H > S+ 0 0 82 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.905 111.3 51.9 -64.5 -42.6 15.8 -23.4 11.5 78 78 A D H X S+ 0 0 2 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.940 111.6 48.0 -55.9 -45.6 13.8 -22.6 8.4 79 79 A C H X S+ 0 0 12 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.890 108.3 54.3 -67.5 -40.1 14.0 -26.2 7.3 80 80 A E H X S+ 0 0 93 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.931 110.9 46.1 -51.3 -48.6 12.9 -27.4 10.7 81 81 A K H X S+ 0 0 85 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.907 114.3 47.7 -65.4 -40.5 9.8 -25.2 10.6 82 82 A L H <>S+ 0 0 0 -4,-2.4 5,-2.6 2,-0.2 -1,-0.2 0.896 109.5 52.3 -67.3 -40.4 9.0 -26.3 7.0 83 83 A N H ><5S+ 0 0 73 -4,-2.9 3,-1.5 1,-0.2 -1,-0.2 0.918 108.6 50.7 -64.2 -38.6 9.4 -30.0 7.8 84 84 A K H 3<5S+ 0 0 158 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.815 106.7 55.4 -66.0 -28.3 7.0 -29.6 10.8 85 85 A R T 3<5S- 0 0 85 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.266 120.5-111.1 -87.3 9.4 4.5 -27.9 8.4 86 86 A K T < 5 + 0 0 128 -3,-1.5 -35,-0.2 1,-0.2 -3,-0.2 0.745 54.4 170.6 69.4 28.8 4.7 -31.0 6.1 87 87 A V < - 0 0 3 -5,-2.6 -1,-0.2 1,-0.1 -35,-0.1 -0.369 25.1-151.5 -69.4 145.8 6.5 -29.3 3.2 88 88 A D + 0 0 71 -37,-1.5 -86,-2.3 1,-0.3 2,-0.4 0.854 69.2 13.4 -86.9 -41.3 7.7 -31.7 0.5 89 89 A L E -ad 2 52A 5 -38,-1.8 -36,-2.5 -88,-0.2 2,-0.4 -0.999 53.8-160.1-148.0 135.7 10.8 -30.0 -0.9 90 90 A V E -ad 3 53A 0 -88,-2.6 -86,-3.4 -2,-0.4 2,-0.6 -0.984 9.0-158.4-115.2 130.8 13.0 -27.1 -0.1 91 91 A F E +ad 4 54A 1 -38,-2.6 -36,-3.0 -2,-0.4 -86,-0.2 -0.956 18.0 168.8-111.7 117.2 15.1 -25.5 -2.8 92 92 A A + 0 0 9 -88,-2.6 -36,-0.1 -2,-0.6 -38,-0.1 -0.736 12.5 179.9-133.2 78.7 18.1 -23.6 -1.3 93 93 A P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 -87,-0.1 -0.314 26.8-112.8 -84.4 162.3 20.6 -22.6 -4.0 94 94 A S > - 0 0 58 -89,-0.6 4,-1.6 1,-0.1 5,-0.2 -0.448 30.4-110.3 -82.1 162.4 23.8 -20.7 -3.8 95 95 A V H > S+ 0 0 73 1,-0.2 4,-3.0 2,-0.2 3,-0.3 0.920 118.6 49.6 -59.1 -46.6 24.3 -17.2 -5.2 96 96 A K H 4 S+ 0 0 142 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.850 104.6 58.5 -69.1 -26.4 26.6 -18.5 -8.0 97 97 A E H 4 S+ 0 0 54 1,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.885 116.0 35.6 -69.3 -32.2 24.2 -21.2 -8.9 98 98 A I H < S+ 0 0 0 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.854 133.5 25.8 -83.4 -40.0 21.5 -18.6 -9.6 99 99 A Y >< + 0 0 4 -4,-3.0 3,-2.0 -5,-0.2 -1,-0.2 -0.721 69.3 178.3-128.2 79.2 23.8 -15.9 -11.0 100 100 A P T 3 S+ 0 0 46 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.765 85.3 29.7 -58.3 -31.8 26.8 -17.6 -12.5 101 101 A N T 3 S- 0 0 116 1,-0.5 4,-0.2 -5,-0.0 3,-0.1 0.118 124.7 -92.7-114.0 16.6 28.5 -14.5 -13.7 102 102 A G < - 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