==== 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 07-MAY-10 3MXT . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI SUBSP. JEJUNI; . AUTHOR Y.KIM,M.ZHOU,L.PAPAZISI,W.F.ANDERSON,A.JOACHIMIAK . 283 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14091.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 69.6 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 . 20 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 31.1 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 0 3 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 0 139 0, 0.0 87,-0.0 0, 0.0 82,-0.0 0.000 360.0 360.0 360.0 139.3 27.4 38.5 94.8 2 1 A X - 0 0 26 1,-0.1 2,-0.5 85,-0.1 87,-0.2 -0.223 360.0-128.7 -53.2 135.5 24.0 37.4 93.5 3 2 A Q E -a 89 0A 77 85,-2.4 87,-2.9 2,-0.0 2,-0.6 -0.776 14.3-160.2 -93.2 130.5 21.2 38.6 95.7 4 3 A V E -a 90 0A 63 -2,-0.5 2,-0.5 85,-0.2 87,-0.2 -0.953 22.2-173.6-105.9 111.6 18.6 36.2 97.0 5 4 A I E +a 91 0A 12 85,-2.9 87,-3.0 -2,-0.6 -2,-0.0 -0.912 27.9 169.4-121.0 125.9 15.8 38.3 98.0 6 5 A T + 0 0 88 -2,-0.5 88,-0.4 85,-0.2 2,-0.4 0.485 60.7 82.5-107.5 -8.6 12.6 37.3 99.8 7 6 A S > - 0 0 19 1,-0.1 4,-2.2 86,-0.1 5,-0.2 -0.839 63.9-149.1-105.6 133.8 11.2 40.7 100.6 8 7 A V H > S+ 0 0 28 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.932 102.0 55.4 -56.9 -45.8 9.2 43.0 98.3 9 8 A K H > S+ 0 0 150 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.909 110.1 44.6 -57.4 -43.5 10.7 46.0 100.0 10 9 A E H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.868 110.5 53.2 -74.0 -34.4 14.3 44.9 99.4 11 10 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.916 109.1 51.2 -60.9 -44.4 13.6 43.9 95.8 12 11 A K H X S+ 0 0 121 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.888 109.1 50.9 -58.0 -45.8 12.2 47.4 95.2 13 12 A Q H X S+ 0 0 109 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.909 110.0 48.5 -59.5 -44.4 15.3 49.0 96.7 14 13 A I H X S+ 0 0 19 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.913 113.8 45.6 -65.9 -44.0 17.7 47.0 94.6 15 14 A V H X S+ 0 0 5 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.883 110.9 53.6 -65.5 -40.1 15.8 47.8 91.4 16 15 A K H X S+ 0 0 156 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.920 109.8 48.5 -62.7 -41.5 15.5 51.5 92.3 17 16 A D H X S+ 0 0 89 -4,-2.4 4,-0.6 2,-0.2 -2,-0.2 0.928 110.1 50.6 -64.6 -45.2 19.3 51.6 92.9 18 17 A W H ><>S+ 0 0 16 -4,-2.3 5,-1.8 1,-0.2 3,-1.3 0.909 110.0 51.1 -57.1 -43.1 20.0 50.0 89.5 19 18 A K H ><5S+ 0 0 59 -4,-2.4 3,-2.2 1,-0.3 -1,-0.2 0.823 98.4 65.7 -64.1 -31.9 17.7 52.5 87.8 20 19 A S H 3<5S+ 0 0 68 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.742 104.7 46.8 -60.0 -20.9 19.6 55.3 89.5 21 20 A H T <<5S- 0 0 115 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.130 117.4-115.0-109.0 19.3 22.5 54.2 87.3 22 21 A Q T < 5 + 0 0 158 -3,-2.2 2,-0.3 1,-0.2 -3,-0.2 0.811 59.8 159.5 50.1 37.9 20.4 54.0 84.2 23 22 A L < - 0 0 45 -5,-1.8 -1,-0.2 26,-0.0 2,-0.2 -0.709 38.6-124.9 -89.7 139.4 20.8 50.2 83.9 24 23 A S - 0 0 29 -2,-0.3 26,-2.4 23,-0.1 2,-0.5 -0.518 22.2-141.1 -80.1 152.6 18.4 48.1 81.9 25 24 A I E -b 50 0A 0 24,-0.2 117,-2.9 -2,-0.2 118,-1.8 -0.958 10.9-164.1-122.7 125.2 16.6 45.2 83.5 26 25 A G E -bc 51 143A 0 24,-3.2 26,-3.0 -2,-0.5 2,-0.4 -0.917 14.8-161.6-105.2 136.9 15.8 41.9 82.0 27 26 A Y E -bc 52 144A 0 116,-2.5 118,-2.8 -2,-0.4 26,-0.2 -0.968 15.7-173.6-129.6 130.9 13.2 39.8 83.9 28 27 A V E -b 53 0A 1 24,-2.7 26,-1.6 -2,-0.4 2,-0.3 -0.902 14.3-157.8-123.2 97.2 12.4 36.0 83.7 29 28 A P E +b 54 0A 29 0, 0.0 2,-0.3 0, 0.0 26,-0.1 -0.634 26.1 160.0 -75.8 133.8 9.3 35.1 85.7 30 29 A T E -b 55 0A 11 24,-1.4 26,-1.7 -2,-0.3 3,-0.1 -0.923 49.6-132.8-144.4 167.8 9.3 31.4 86.7 31 30 A X - 0 0 34 1,-0.4 24,-0.2 -2,-0.3 26,-0.1 0.023 59.5-119.4-112.6 27.1 7.8 28.9 89.1 32 31 A G S S+ 0 0 1 22,-0.4 -1,-0.4 24,-0.1 154,-0.1 -0.089 81.9 107.6 74.1-166.1 11.1 27.3 89.9 33 32 A F S S- 0 0 33 41,-0.2 -1,-0.1 1,-0.1 42,-0.1 0.982 74.1-148.1 46.9 62.3 12.5 23.8 89.5 34 33 A L + 0 0 4 40,-0.2 2,-0.2 1,-0.1 -1,-0.1 -0.176 27.5 173.8 -73.4 152.1 14.5 25.4 86.7 35 34 A H >> - 0 0 28 -3,-0.1 4,-2.0 149,-0.1 3,-0.7 -0.750 52.4 -73.2-142.8-175.2 15.6 23.7 83.5 36 35 A D H 3> S+ 0 0 85 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.742 124.9 62.8 -62.8 -23.3 17.3 24.5 80.2 37 36 A G H 3> S+ 0 0 13 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.933 107.8 43.0 -62.1 -45.9 14.2 26.3 78.9 38 37 A H H <> S+ 0 0 26 -3,-0.7 4,-2.2 1,-0.2 3,-0.3 0.912 109.9 55.6 -66.2 -41.7 14.6 28.8 81.8 39 38 A L H X S+ 0 0 24 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.848 104.0 56.2 -61.5 -33.5 18.3 29.1 81.2 40 39 A S H X S+ 0 0 16 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.876 106.1 49.3 -64.0 -39.9 17.6 30.0 77.6 41 40 A L H X S+ 0 0 14 -4,-1.4 4,-2.1 -3,-0.3 -2,-0.2 0.900 110.4 51.7 -63.9 -42.4 15.4 32.9 78.8 42 41 A V H X S+ 0 0 7 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.930 105.8 54.1 -61.1 -45.4 18.2 34.0 81.1 43 42 A K H < S+ 0 0 147 -4,-2.5 -1,-0.2 1,-0.2 3,-0.2 0.891 111.0 46.4 -55.1 -40.2 20.6 34.0 78.2 44 43 A H H >< S+ 0 0 61 -4,-1.6 3,-1.5 1,-0.2 -1,-0.2 0.884 108.5 55.7 -68.6 -37.3 18.3 36.3 76.2 45 44 A A H >< S+ 0 0 0 -4,-2.1 3,-2.8 1,-0.3 -1,-0.2 0.758 87.4 78.4 -69.2 -23.4 17.9 38.5 79.2 46 45 A K T 3< S+ 0 0 101 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.521 73.1 79.6 -66.2 -3.6 21.7 39.0 79.5 47 46 A T T < S+ 0 0 101 -3,-1.5 -1,-0.3 -4,-0.1 2,-0.2 0.693 88.7 73.7 -67.8 -19.2 21.3 41.5 76.6 48 47 A Q S < S- 0 0 30 -3,-2.8 -23,-0.1 -4,-0.1 3,-0.1 -0.538 95.1-116.5 -92.3 162.1 20.2 43.7 79.5 49 48 A D S S+ 0 0 87 -2,-0.2 2,-0.4 1,-0.2 -24,-0.2 0.904 99.6 24.0 -65.3 -42.6 22.4 45.3 82.1 50 49 A K E S-b 25 0A 60 -26,-2.4 -24,-3.2 -5,-0.1 2,-0.5 -0.985 71.5-150.6-129.4 140.0 20.9 43.4 85.0 51 50 A V E -b 26 0A 1 -2,-0.4 37,-1.8 35,-0.3 38,-1.6 -0.936 9.4-169.9-113.5 126.5 18.9 40.1 85.1 52 51 A I E -bd 27 89A 0 -26,-3.0 -24,-2.7 -2,-0.5 2,-0.5 -0.944 3.2-168.9-112.9 131.9 16.2 39.1 87.6 53 52 A V E -bd 28 90A 2 36,-2.4 38,-2.5 -2,-0.4 2,-0.4 -0.985 8.6-158.5-113.3 124.8 14.6 35.7 88.0 54 53 A S E -bd 29 91A 0 -26,-1.6 -24,-1.4 -2,-0.5 2,-0.5 -0.835 3.1-165.2 -96.6 145.3 11.5 35.4 90.1 55 54 A I E +b 30 0A 12 36,-2.4 2,-0.3 -2,-0.4 -24,-0.2 -0.979 28.3 140.0-127.5 114.5 10.6 32.0 91.6 56 55 A F - 0 0 16 -26,-1.7 2,-1.6 -2,-0.5 -24,-0.1 -0.819 45.5-145.8-159.9 114.0 7.0 31.8 92.9 57 56 A V - 0 0 19 -2,-0.3 -26,-0.1 -26,-0.1 38,-0.1 -0.707 35.3-145.9 -80.3 93.8 4.6 28.9 92.6 58 57 A N > - 0 0 2 -2,-1.6 3,-1.5 1,-0.2 4,-0.2 -0.525 13.0-158.8 -75.1 109.6 1.7 31.3 92.3 59 58 A P G > S+ 0 0 44 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.821 85.3 68.3 -61.2 -28.9 -1.3 29.7 94.0 60 59 A X G 3 S+ 0 0 58 1,-0.3 67,-0.4 67,-0.2 68,-0.2 0.735 96.2 53.5 -59.9 -26.1 -3.7 32.0 92.1 61 60 A Q G < S+ 0 0 16 -3,-1.5 2,-0.4 66,-0.3 -1,-0.3 0.371 96.9 77.9 -97.5 10.7 -3.0 30.3 88.8 62 61 A F < - 0 0 25 -3,-1.7 59,-0.0 -4,-0.2 -5,-0.0 -0.923 68.1-144.9-111.0 143.2 -3.7 26.8 90.0 63 62 A G > - 0 0 16 -2,-0.4 3,-2.0 1,-0.1 5,-0.4 -0.619 32.1-100.9 -97.5 169.5 -7.2 25.3 90.4 64 63 A P T 3 S+ 0 0 145 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.763 121.7 50.8 -55.8 -32.9 -8.3 22.8 93.1 65 64 A N T 3 S+ 0 0 135 2,-0.0 2,-0.0 3,-0.0 -3,-0.0 0.420 101.5 81.1 -88.2 -1.4 -8.1 19.9 90.6 66 65 A E S < S- 0 0 47 -3,-2.0 3,-0.3 1,-0.0 -4,-0.1 -0.070 92.5 -87.3-101.0-160.5 -4.6 20.7 89.5 67 66 A D > + 0 0 26 1,-0.2 4,-1.3 2,-0.1 3,-0.2 -0.055 69.6 125.8-110.7 31.6 -1.1 20.1 90.8 68 67 A F T 4 S+ 0 0 81 -5,-0.4 3,-0.3 1,-0.2 -1,-0.2 0.903 79.5 47.4 -55.0 -46.1 -0.2 23.0 93.2 69 68 A S T 4 S+ 0 0 113 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.862 118.7 39.1 -68.8 -33.7 0.7 20.7 96.1 70 69 A S T 4 S+ 0 0 67 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.538 80.3 133.4 -91.5 -8.4 3.0 18.3 94.0 71 70 A Y S < S- 0 0 16 -4,-1.3 -38,-0.1 -3,-0.3 -14,-0.1 -0.174 71.0 -99.9 -48.9 130.8 4.6 21.0 91.9 72 71 A P - 0 0 12 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.302 47.6-177.4 -58.5 134.6 8.3 20.3 91.9 73 72 A R + 0 0 122 -3,-0.1 2,-0.1 -41,-0.1 -41,-0.1 -0.985 22.8 145.7-140.3 127.8 10.2 22.5 94.3 74 73 A D > + 0 0 70 -2,-0.4 4,-2.1 1,-0.1 -40,-0.2 -0.580 13.4 178.2-160.3 83.2 14.0 22.6 95.0 75 74 A L H > S+ 0 0 76 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.819 81.4 56.4 -68.9 -29.4 15.1 26.1 95.8 76 75 A E H > S+ 0 0 163 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.925 107.4 49.2 -65.9 -44.5 18.7 25.0 96.3 77 76 A R H > S+ 0 0 93 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.930 113.8 47.4 -53.9 -47.5 18.9 23.6 92.8 78 77 A D H X S+ 0 0 3 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.916 109.4 51.2 -65.8 -44.0 17.4 26.8 91.4 79 78 A I H X S+ 0 0 46 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.929 110.4 50.4 -61.6 -42.3 19.7 29.1 93.3 80 79 A K H X S+ 0 0 133 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.903 110.8 48.0 -60.8 -45.4 22.7 27.2 92.0 81 80 A X H X S+ 0 0 32 -4,-2.0 4,-0.8 2,-0.2 -1,-0.2 0.884 113.9 46.7 -66.1 -37.7 21.6 27.4 88.4 82 81 A C H ><>S+ 0 0 2 -4,-2.6 5,-2.4 2,-0.2 3,-0.6 0.932 113.5 49.8 -66.9 -43.1 20.8 31.1 88.7 83 82 A Q H ><5S+ 0 0 102 -4,-2.9 3,-1.2 1,-0.2 -2,-0.2 0.937 111.8 47.3 -56.8 -49.8 24.2 31.6 90.3 84 83 A D H 3<5S+ 0 0 100 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.639 111.8 51.8 -71.6 -13.8 26.1 29.6 87.7 85 84 A N T <<5S- 0 0 51 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.201 117.5-101.2-115.6 14.1 24.3 31.4 84.8 86 85 A G T < 5 + 0 0 29 -3,-1.2 2,-0.3 1,-0.2 -35,-0.3 0.733 58.3 164.0 79.7 25.7 24.9 35.0 85.8 87 86 A V < - 0 0 6 -5,-2.4 -1,-0.2 -6,-0.2 3,-0.1 -0.583 25.4-157.4 -71.8 137.0 21.6 36.0 87.3 88 87 A D S S+ 0 0 35 -37,-1.8 -85,-2.4 1,-0.3 2,-0.4 0.832 73.5 15.9 -84.3 -38.7 21.9 39.2 89.4 89 88 A X E -ad 3 52A 0 -38,-1.6 -36,-2.4 -87,-0.2 2,-0.6 -0.972 55.4-160.6-142.5 128.4 18.9 38.7 91.7 90 89 A V E -ad 4 53A 0 -87,-2.9 -85,-2.9 -2,-0.4 2,-0.7 -0.939 17.2-160.4-102.3 115.4 16.7 35.8 92.5 91 90 A F E +ad 5 54A 0 -38,-2.5 -36,-2.4 -2,-0.6 -85,-0.2 -0.876 16.5 171.2-100.1 111.5 13.5 37.1 93.9 92 91 A I + 0 0 24 -87,-3.0 -36,-0.1 -2,-0.7 2,-0.1 -0.711 7.3 173.6-123.3 77.3 11.7 34.4 95.9 93 92 A P - 0 0 5 0, 0.0 2,-0.2 0, 0.0 -86,-0.1 -0.442 24.2-132.9 -75.3 159.1 8.7 36.0 97.7 94 93 A D >> - 0 0 81 -88,-0.4 4,-1.9 -2,-0.1 3,-1.4 -0.624 30.0 -99.2-105.0 174.1 6.2 33.8 99.6 95 94 A A H 3> S+ 0 0 40 1,-0.3 4,-3.1 -2,-0.2 -1,-0.1 0.832 121.7 60.0 -66.6 -27.0 2.5 34.0 99.3 96 95 A T H 34 S+ 0 0 99 1,-0.2 -1,-0.3 2,-0.2 5,-0.1 0.707 107.7 44.9 -69.9 -22.7 2.3 36.0 102.6 97 96 A Q H <4 S+ 0 0 81 -3,-1.4 3,-0.2 3,-0.1 -2,-0.2 0.824 121.7 37.8 -81.6 -39.4 4.5 38.8 101.1 98 97 A X H < S+ 0 0 3 -4,-1.9 2,-0.7 1,-0.3 -2,-0.2 0.901 123.5 37.8 -81.2 -44.3 2.6 38.9 97.8 99 98 A Y S < S- 0 0 33 -4,-3.1 -1,-0.3 -5,-0.3 -2,-0.0 -0.834 77.6-164.1-118.4 94.2 -0.9 38.4 99.0 100 99 A L > - 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