==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 05-DEC-11 3UY4 . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI SUBSP. JEJUNI; . AUTHOR Y.KIM,M.ZHOU,K KWON,W.F.ANDERSON,A.JOACHIMIAK,CENTER FOR STR . 283 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14145.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 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 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 1 0 0 0 0 2 0 1 2 0 0 1 0 0 0 0 0 1 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 . 3 0 0 0 0 0 0 1 1 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 . 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 0 A A 0 0 144 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 138.8 -5.7 67.2 5.8 2 1 A X - 0 0 26 87,-0.0 2,-0.5 2,-0.0 87,-0.2 -0.893 360.0-138.3-112.1 136.5 -3.0 69.9 6.0 3 2 A Q E -a 89 0A 88 85,-2.3 87,-2.8 -2,-0.4 2,-0.7 -0.803 5.7-158.5 -95.5 126.5 -2.7 72.9 3.7 4 3 A V E -a 90 0A 66 -2,-0.5 2,-0.4 85,-0.2 87,-0.2 -0.933 23.3-173.1-100.4 114.2 0.8 73.9 2.5 5 4 A I E +a 91 0A 4 85,-3.0 87,-3.2 -2,-0.7 -2,-0.0 -0.925 29.4 167.7-121.0 131.0 0.4 77.5 1.4 6 5 A T + 0 0 84 -2,-0.4 88,-0.5 85,-0.2 2,-0.4 0.495 59.4 87.1-113.8 -10.2 2.9 79.8 -0.3 7 6 A S > - 0 0 27 1,-0.1 4,-2.2 86,-0.1 5,-0.2 -0.801 61.4-152.9 -99.8 130.5 0.5 82.6 -1.3 8 7 A V H > S+ 0 0 28 -2,-0.4 4,-2.4 2,-0.2 5,-0.2 0.928 101.6 51.8 -58.3 -47.8 -0.4 85.5 1.0 9 8 A K H > S+ 0 0 140 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.896 111.3 47.2 -56.4 -43.2 -3.7 85.9 -0.7 10 9 A E H > S+ 0 0 102 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.881 110.0 51.6 -70.2 -38.6 -4.5 82.2 -0.2 11 10 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.916 108.5 52.6 -63.1 -43.4 -3.4 82.3 3.5 12 11 A K H X S+ 0 0 103 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.887 108.2 50.2 -59.0 -42.2 -5.7 85.2 4.1 13 12 A Q H X S+ 0 0 94 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.901 110.3 49.4 -65.3 -40.8 -8.7 83.5 2.6 14 13 A I H X S+ 0 0 16 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.935 113.8 45.7 -63.6 -46.5 -8.2 80.4 4.7 15 14 A V H X S+ 0 0 5 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.915 111.1 53.3 -62.3 -44.3 -7.9 82.4 7.9 16 15 A K H X S+ 0 0 145 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.899 109.0 49.4 -58.0 -42.2 -10.9 84.5 6.9 17 16 A D H X S+ 0 0 73 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.901 109.6 51.0 -64.6 -42.3 -13.0 81.3 6.4 18 17 A W H ><>S+ 0 0 18 -4,-2.1 5,-2.0 1,-0.2 3,-1.2 0.917 108.7 52.1 -60.0 -44.5 -11.9 79.9 9.8 19 18 A K H ><5S+ 0 0 56 -4,-2.4 3,-2.1 1,-0.3 -1,-0.2 0.845 100.3 62.1 -60.0 -35.8 -12.9 83.2 11.5 20 19 A S H 3<5S+ 0 0 69 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.683 105.5 47.2 -67.6 -17.6 -16.4 83.0 9.9 21 20 A H T <<5S- 0 0 108 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.146 119.0-114.9-104.5 16.2 -16.9 79.7 11.8 22 21 A Q T < 5 + 0 0 157 -3,-2.1 2,-0.4 1,-0.2 -3,-0.2 0.828 58.3 162.8 54.7 38.8 -15.6 81.4 15.0 23 22 A L < - 0 0 48 -5,-2.0 -1,-0.2 26,-0.0 2,-0.1 -0.728 36.2-126.8 -90.3 135.6 -12.5 79.2 15.2 24 23 A S - 0 0 27 -2,-0.4 26,-1.9 23,-0.1 2,-0.5 -0.478 22.1-142.9 -76.4 152.5 -9.6 80.2 17.4 25 24 A I E -b 50 0A 0 24,-0.2 117,-2.7 -2,-0.1 118,-1.8 -0.969 11.1-164.7-126.9 122.1 -6.1 80.3 15.8 26 25 A G E -bc 51 143A 0 24,-3.4 26,-2.9 -2,-0.5 2,-0.4 -0.896 15.2-160.8-103.1 134.7 -2.8 79.3 17.3 27 26 A Y E -bc 52 144A 0 116,-2.5 118,-2.9 -2,-0.4 26,-0.2 -0.960 15.7-174.1-126.1 130.9 0.3 80.5 15.5 28 27 A V E -b 53 0A 1 24,-2.8 26,-1.7 -2,-0.4 2,-0.3 -0.902 13.4-159.1-122.0 97.8 4.0 79.3 15.6 29 28 A P E +b 54 0A 26 0, 0.0 2,-0.3 0, 0.0 26,-0.1 -0.643 24.9 159.6 -77.1 133.8 6.4 81.5 13.6 30 29 A T E -b 55 0A 13 24,-1.5 26,-1.7 -2,-0.3 3,-0.1 -0.922 49.3-129.9-143.4 169.0 9.7 79.7 12.7 31 30 A X - 0 0 35 1,-0.4 24,-0.1 -2,-0.3 26,-0.1 0.124 60.5-118.8-107.7 18.8 12.6 79.7 10.3 32 31 A G S S+ 0 0 2 22,-0.3 -1,-0.4 24,-0.1 154,-0.1 -0.216 81.5 106.3 84.3-168.5 12.2 76.1 9.4 33 32 A F S S- 0 0 36 41,-0.2 42,-0.1 1,-0.1 -1,-0.1 0.979 74.3-143.1 48.6 64.4 14.4 73.0 9.7 34 33 A L + 0 0 4 40,-0.2 2,-0.2 1,-0.1 -1,-0.1 -0.130 30.0 172.4 -72.9 149.9 12.1 72.0 12.6 35 34 A H >> - 0 0 32 -3,-0.1 4,-1.9 149,-0.1 3,-0.6 -0.785 52.8 -76.5-139.4-177.1 13.1 70.2 15.8 36 35 A D H 3> S+ 0 0 88 1,-0.3 4,-1.8 -2,-0.2 5,-0.1 0.726 123.8 63.7 -60.7 -24.1 11.4 69.2 19.1 37 36 A G H 3> S+ 0 0 12 2,-0.2 4,-1.1 1,-0.2 -1,-0.3 0.958 106.5 42.5 -61.9 -50.3 11.6 72.8 20.3 38 37 A H H <> S+ 0 0 28 -3,-0.6 4,-1.9 1,-0.2 3,-0.5 0.887 111.4 56.7 -62.0 -39.7 9.3 73.9 17.6 39 38 A L H X S+ 0 0 28 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.831 100.1 57.4 -64.6 -32.4 7.1 70.9 18.2 40 39 A S H X S+ 0 0 26 -4,-1.8 4,-1.5 -3,-0.2 -1,-0.2 0.842 107.0 49.9 -66.6 -30.8 6.6 71.8 21.8 41 40 A L H X S+ 0 0 15 -4,-1.1 4,-2.3 -3,-0.5 -2,-0.2 0.900 108.8 51.3 -70.9 -43.3 5.2 75.1 20.6 42 41 A V H X S+ 0 0 7 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.916 106.1 55.7 -57.4 -45.0 2.8 73.3 18.2 43 42 A K H < S+ 0 0 154 -4,-2.4 3,-0.4 1,-0.2 -1,-0.2 0.903 110.1 44.9 -57.1 -43.0 1.6 71.2 21.1 44 43 A H H >< S+ 0 0 73 -4,-1.5 3,-1.6 1,-0.2 -1,-0.2 0.891 108.7 57.5 -65.8 -39.5 0.7 74.3 23.1 45 44 A A H >< S+ 0 0 0 -4,-2.3 3,-2.4 1,-0.3 -1,-0.2 0.743 87.1 78.5 -63.7 -23.4 -0.9 75.8 20.0 46 45 A K T 3< S+ 0 0 91 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.529 72.4 79.4 -67.4 -5.2 -3.2 72.8 19.8 47 46 A T T < S+ 0 0 100 -3,-1.6 -1,-0.3 -4,-0.1 2,-0.2 0.713 87.8 73.8 -68.2 -20.4 -5.3 74.3 22.6 48 47 A Q S < S- 0 0 32 -3,-2.4 -23,-0.1 -4,-0.1 3,-0.1 -0.502 95.4-115.9 -90.0 163.0 -6.7 76.4 19.7 49 48 A D S S+ 0 0 89 1,-0.2 2,-0.4 -2,-0.2 -24,-0.2 0.869 100.1 25.8 -66.8 -37.6 -9.1 75.2 17.1 50 49 A K E S-b 25 0A 55 -26,-1.9 -24,-3.4 -5,-0.1 2,-0.4 -0.984 70.3-153.3-131.4 140.9 -6.6 75.7 14.2 51 50 A V E -b 26 0A 0 -2,-0.4 37,-1.8 35,-0.2 38,-1.7 -0.949 8.3-169.4-118.3 130.6 -2.8 75.8 14.2 52 51 A I E -bd 27 89A 0 -26,-2.9 -24,-2.8 -2,-0.4 2,-0.5 -0.963 3.0-168.4-116.6 132.4 -0.6 77.6 11.8 53 52 A V E -bd 28 90A 2 36,-2.4 38,-2.8 -2,-0.4 2,-0.4 -0.985 8.3-158.3-114.1 128.4 3.2 77.2 11.4 54 53 A S E -bd 29 91A 0 -26,-1.7 -24,-1.5 -2,-0.5 2,-0.5 -0.850 3.5-165.8-100.7 143.9 5.1 79.7 9.3 55 54 A I E +b 30 0A 10 36,-2.5 2,-0.3 -2,-0.4 -24,-0.2 -0.968 27.6 141.8-128.4 112.5 8.4 78.9 7.8 56 55 A F - 0 0 16 -26,-1.7 2,-1.4 -2,-0.5 -24,-0.1 -0.857 44.6-145.9-157.0 112.0 10.4 81.8 6.5 57 56 A V - 0 0 19 -2,-0.3 -26,-0.1 -26,-0.1 38,-0.1 -0.709 34.4-144.8 -78.1 96.3 14.1 82.5 6.7 58 57 A N > - 0 0 2 -2,-1.4 3,-1.5 1,-0.2 4,-0.2 -0.529 14.4-161.8 -75.9 108.9 13.6 86.3 7.0 59 58 A P G > S+ 0 0 48 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.800 84.2 69.3 -62.4 -27.3 16.4 88.1 5.2 60 59 A X G 3 S+ 0 0 60 1,-0.3 67,-0.3 67,-0.2 68,-0.2 0.739 97.4 51.3 -61.0 -26.7 15.7 91.3 7.1 61 60 A Q G < S+ 0 0 19 -3,-1.5 2,-0.4 66,-0.2 -1,-0.3 0.310 96.9 79.7-100.4 11.1 16.9 89.9 10.3 62 61 A F < - 0 0 24 -3,-1.6 59,-0.0 -4,-0.2 0, 0.0 -0.948 64.2-151.4-112.8 137.4 20.3 88.6 9.1 63 62 A G > - 0 0 20 -2,-0.4 3,-2.1 1,-0.1 5,-0.4 -0.648 34.1-105.0 -95.6 164.8 23.4 90.8 8.5 64 63 A P T 3 S+ 0 0 143 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.688 120.5 59.2 -62.7 -20.2 26.0 90.0 5.9 65 64 A N T 3 S+ 0 0 134 2,-0.0 2,-0.1 3,-0.0 -3,-0.0 0.380 101.1 72.3 -86.5 2.0 28.4 88.8 8.6 66 65 A E S < S- 0 0 51 -3,-2.1 3,-0.2 0, 0.0 -4,-0.1 -0.067 96.6 -87.3-107.4-154.6 25.8 86.2 9.7 67 66 A D > + 0 0 27 1,-0.2 4,-1.2 2,-0.1 3,-0.2 -0.087 68.8 126.6-120.1 36.6 24.5 82.9 8.3 68 67 A F T 4 S+ 0 0 74 -5,-0.4 3,-0.4 1,-0.2 -1,-0.2 0.918 80.9 47.7 -55.7 -44.9 21.6 83.6 6.0 69 68 A S T 4 S+ 0 0 118 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.810 118.0 39.1 -70.6 -30.8 23.2 81.6 3.1 70 69 A S T 4 S+ 0 0 66 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.497 79.9 132.2 -99.0 -5.2 24.1 78.6 5.2 71 70 A Y S < S- 0 0 15 -4,-1.2 -38,-0.1 -3,-0.4 116,-0.1 -0.231 70.0-102.0 -53.1 127.7 20.9 78.5 7.3 72 71 A P - 0 0 14 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.277 45.2-176.4 -60.0 135.3 19.7 74.9 7.2 73 72 A R + 0 0 121 -3,-0.1 2,-0.1 -41,-0.1 -41,-0.1 -0.993 20.9 147.6-138.2 127.6 16.7 74.4 4.9 74 73 A D > + 0 0 70 -2,-0.4 4,-2.0 1,-0.1 -40,-0.2 -0.589 11.7 177.2-160.8 87.7 14.7 71.2 4.3 75 74 A L H > S+ 0 0 84 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.835 82.4 58.0 -67.3 -36.0 11.0 71.7 3.4 76 75 A E H > S+ 0 0 165 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.938 109.1 46.1 -58.7 -47.6 10.3 68.1 3.0 77 76 A R H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.929 115.5 46.6 -57.3 -48.8 11.5 67.4 6.5 78 77 A D H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.912 110.8 50.3 -64.7 -46.0 9.4 70.3 7.9 79 78 A I H X S+ 0 0 49 -4,-3.2 4,-2.8 1,-0.2 -1,-0.2 0.916 111.0 50.1 -59.7 -43.5 6.2 69.5 6.0 80 79 A K H X S+ 0 0 132 -4,-2.0 4,-2.7 -5,-0.3 -1,-0.2 0.924 110.6 49.2 -61.6 -45.6 6.4 65.9 7.3 81 80 A X H X S+ 0 0 34 -4,-2.1 4,-0.7 2,-0.2 -1,-0.2 0.894 113.1 46.5 -62.9 -40.3 6.9 67.0 10.9 82 81 A C H ><>S+ 0 0 1 -4,-2.4 5,-2.2 2,-0.2 3,-0.8 0.933 112.9 50.5 -64.9 -45.7 4.0 69.5 10.7 83 82 A Q H ><5S+ 0 0 104 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.917 111.4 47.9 -55.9 -46.1 1.8 66.8 9.0 84 83 A D H 3<5S+ 0 0 100 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.619 111.7 51.5 -74.4 -12.5 2.6 64.3 11.7 85 84 A N T <<5S- 0 0 67 -3,-0.8 -1,-0.2 -4,-0.7 -2,-0.2 0.129 117.1 -99.6-117.7 21.3 2.0 66.8 14.5 86 85 A G T < 5 + 0 0 30 -3,-1.1 2,-0.2 1,-0.2 -35,-0.2 0.706 59.6 162.9 77.1 23.2 -1.5 68.0 13.7 87 86 A V < - 0 0 6 -5,-2.2 -1,-0.2 1,-0.1 3,-0.1 -0.559 25.5-159.3 -72.7 136.8 -0.6 71.4 12.0 88 87 A D S S+ 0 0 29 -37,-1.8 -85,-2.3 1,-0.3 2,-0.4 0.831 73.3 14.5 -88.6 -36.9 -3.6 72.7 10.0 89 88 A X E -ad 3 52A 0 -38,-1.7 -36,-2.4 -87,-0.2 2,-0.6 -0.985 56.5-159.4-140.5 131.4 -1.6 75.1 7.7 90 89 A V E -ad 4 53A 0 -87,-2.8 -85,-3.0 -2,-0.4 2,-0.7 -0.955 16.8-158.2-104.1 116.3 2.0 75.5 6.9 91 90 A F E +ad 5 54A 0 -38,-2.8 -36,-2.5 -2,-0.6 -85,-0.2 -0.856 18.5 169.9 -97.9 111.4 2.6 78.9 5.5 92 91 A I + 0 0 21 -87,-3.2 2,-0.1 -2,-0.7 -36,-0.1 -0.674 8.9 177.9-123.5 74.4 5.8 79.0 3.4 93 92 A P - 0 0 4 0, 0.0 2,-0.2 0, 0.0 -86,-0.1 -0.475 23.9-131.8 -75.5 149.7 5.9 82.4 1.6 94 93 A D >> - 0 0 79 -88,-0.5 3,-1.7 -2,-0.1 4,-1.3 -0.616 31.7-101.8 -91.6 164.9 8.9 83.2 -0.5 95 94 A A H 3> S+ 0 0 41 1,-0.3 4,-3.3 -2,-0.2 -1,-0.1 0.746 119.6 61.5 -61.1 -24.8 10.6 86.6 -0.1 96 95 A T H 34 S+ 0 0 94 1,-0.2 -1,-0.3 2,-0.2 5,-0.1 0.681 104.7 48.7 -76.8 -18.2 8.9 88.0 -3.2 97 96 A Q H <4 S+ 0 0 78 -3,-1.7 3,-0.2 -91,-0.1 -1,-0.2 0.803 119.8 38.0 -81.0 -35.3 5.5 87.4 -1.7 98 97 A X H < S+ 0 0 4 -4,-1.3 2,-0.6 1,-0.3 -2,-0.2 0.906 123.8 34.5 -85.0 -45.3 6.5 89.1 1.5 99 98 A Y S < S- 0 0 35 -4,-3.3 -1,-0.3 -5,-0.2 -2,-0.0 -0.857 76.6-162.3-119.8 96.1 8.7 92.0 0.3 100 99 A L > - 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