==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 01-SEP-11 3TNL . COMPND 2 MOLECULE: SHIKIMATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LISTERIA MONOCYTOGENES; . AUTHOR G.MINASOV,S.H.LIGHT,A.HALAVATY,L.SHUVALOVA,L.PAPAZISI,W.F.AN . 1154 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49681.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 806 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 172 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 3.5 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 71 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 100 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 354 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 2.3 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 0 0 4 1 7 3 3 4 8 2 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 4 12 4 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 8 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 K 0 0 141 0, 0.0 2,-0.3 0, 0.0 576,-0.1 0.000 360.0 360.0 360.0 0.6 37.2 11.9 92.8 2 5 A I + 0 0 78 574,-0.2 315,-0.0 1,-0.1 575,-0.0 -0.569 360.0 170.2 -73.6 132.2 36.8 15.4 91.3 3 6 A T + 0 0 112 -2,-0.3 2,-0.5 3,-0.1 -1,-0.1 0.475 47.5 96.3-118.7 -13.3 35.5 15.2 87.7 4 7 A E - 0 0 28 1,-0.1 317,-0.1 313,-0.1 316,-0.1 -0.727 58.7-157.6 -80.9 124.0 34.7 18.8 86.9 5 8 A R + 0 0 74 -2,-0.5 2,-0.7 315,-0.1 -1,-0.1 0.644 66.6 96.1 -75.7 -14.1 37.6 20.4 85.1 6 9 A I + 0 0 5 310,-0.1 314,-0.2 311,-0.1 2,-0.2 -0.712 49.1 151.8 -86.0 114.2 36.5 23.9 86.2 7 10 A T > - 0 0 34 -2,-0.7 3,-0.9 309,-0.1 327,-0.4 -0.429 64.7 -76.5-122.8-170.5 38.3 25.2 89.3 8 11 A G T 3 S+ 0 0 0 305,-0.7 305,-0.1 1,-0.2 304,-0.1 0.570 128.3 60.3 -68.3 -10.4 39.4 28.5 90.8 9 12 A H T 3 S+ 0 0 84 304,-0.1 -1,-0.2 303,-0.1 2,-0.1 0.683 79.7 111.2 -87.2 -18.0 42.2 28.6 88.2 10 13 A T < - 0 0 1 -3,-0.9 324,-0.3 301,-0.1 2,-0.2 -0.324 56.6-148.9 -66.5 130.7 39.8 28.5 85.2 11 14 A E E -a 40 0A 69 28,-2.4 30,-2.1 -2,-0.1 2,-0.4 -0.656 10.1-122.9-100.9 158.9 39.6 31.6 83.1 12 15 A L E -a 41 0A 2 -2,-0.2 53,-0.7 28,-0.2 54,-0.6 -0.846 17.3-172.8-108.8 135.8 36.7 32.9 81.1 13 16 A I E -ab 42 66A 0 28,-2.4 30,-2.0 -2,-0.4 54,-0.2 -0.973 27.7-153.4-116.5 126.9 36.2 33.8 77.4 14 17 A G E -ab 43 67A 0 52,-1.6 54,-2.7 -2,-0.4 2,-0.3 -0.484 20.1-154.5-100.7 172.3 32.8 35.5 76.8 15 18 A L E -ab 44 68A 5 28,-0.9 30,-2.8 52,-0.2 2,-0.5 -0.923 15.8-167.0-144.7 119.5 30.3 36.0 74.1 16 19 A I E +ab 45 69A 0 52,-2.0 54,-2.2 -2,-0.3 2,-0.3 -0.952 35.3 102.0-122.6 117.4 28.1 39.1 74.3 17 20 A A E -a 46 0A 0 28,-1.7 30,-1.6 -2,-0.5 3,-0.2 -0.953 58.6 -95.3-175.3 167.7 25.0 39.4 72.1 18 21 A T S S+ 0 0 54 53,-2.4 2,-0.1 1,-0.4 28,-0.1 -0.901 102.4 20.9-158.1 129.7 21.2 39.1 72.2 19 22 A P S S+ 0 0 118 0, 0.0 -1,-0.4 0, 0.0 52,-0.1 0.704 88.5 128.5 -70.9 159.7 19.5 36.8 71.5 20 23 A I > + 0 0 21 -3,-0.2 3,-2.4 -2,-0.1 -2,-0.1 0.480 27.5 101.8-154.7 -12.7 22.4 34.3 71.9 21 24 A R T 3 S+ 0 0 36 1,-0.3 277,-0.2 278,-0.1 279,-0.1 0.678 83.1 57.2 -66.3 -15.4 21.7 31.4 74.1 22 25 A H T 3 S+ 0 0 142 276,-0.1 -1,-0.3 275,-0.1 277,-0.1 0.424 81.6 129.8 -88.5 2.6 21.1 28.9 71.3 23 26 A S < - 0 0 25 -3,-2.4 275,-0.7 1,-0.1 4,-0.3 -0.207 54.6-149.7 -58.9 145.5 24.6 29.7 69.9 24 27 A L S > S+ 0 0 58 1,-0.2 4,-2.2 2,-0.1 5,-0.2 0.438 78.3 93.8 -88.3 -6.8 26.9 26.8 69.0 25 28 A S H > S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.910 80.2 52.7 -56.9 -45.8 30.0 29.0 69.8 26 29 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.923 110.2 48.1 -58.8 -39.6 30.3 27.8 73.4 27 30 A T H > S+ 0 0 9 -4,-0.3 4,-2.5 1,-0.2 5,-0.3 0.943 111.8 50.7 -62.8 -47.4 30.3 24.2 72.4 28 31 A M H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.944 117.6 37.1 -53.4 -55.1 32.9 24.9 69.7 29 32 A H H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.896 115.6 51.5 -71.1 -41.4 35.3 26.7 72.0 30 33 A N H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.3 5,-0.2 0.905 111.1 49.2 -61.5 -40.4 34.8 24.6 75.1 31 34 A E H X S+ 0 0 2 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.893 112.8 48.5 -64.3 -37.4 35.4 21.4 73.1 32 35 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 -5,-0.3 -2,-0.2 0.919 111.5 48.6 -68.7 -44.5 38.6 23.0 71.7 33 36 A F H X>S+ 0 0 0 -4,-3.0 5,-2.4 1,-0.2 4,-0.7 0.941 113.3 47.6 -57.5 -47.5 39.8 24.1 75.1 34 37 A A H ><5S+ 0 0 39 -4,-2.6 3,-0.7 1,-0.2 -2,-0.2 0.904 110.5 52.1 -62.3 -41.5 39.2 20.6 76.5 35 38 A K H 3<5S+ 0 0 115 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.892 115.3 40.2 -62.5 -40.6 41.0 19.0 73.6 36 39 A L H 3<5S- 0 0 64 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.432 112.0-116.7 -90.0 -0.3 44.1 21.1 73.9 37 40 A G T <<5 + 0 0 68 -4,-0.7 2,-0.4 -3,-0.7 -3,-0.2 0.762 58.8 156.6 72.0 30.8 44.1 21.0 77.8 38 41 A L < - 0 0 29 -5,-2.4 2,-2.0 -6,-0.2 -1,-0.2 -0.730 46.5-129.5 -95.1 136.3 43.6 24.7 78.2 39 42 A D + 0 0 65 -2,-0.4 -28,-2.4 -30,-0.1 2,-0.3 -0.400 67.9 108.6 -88.3 66.2 42.1 26.0 81.4 40 43 A Y E -a 11 0A 36 -2,-2.0 2,-0.3 -30,-0.2 -28,-0.2 -0.944 47.6-159.0-134.3 155.6 39.4 28.2 79.9 41 44 A V E -a 12 0A 0 -30,-2.1 -28,-2.4 -2,-0.3 2,-0.5 -0.994 12.8-142.7-133.6 144.6 35.6 28.1 79.7 42 45 A Y E +a 13 0A 0 -2,-0.3 2,-0.3 -16,-0.2 -28,-0.2 -0.904 23.1 176.3-112.8 126.7 33.5 30.0 77.1 43 46 A L E -a 14 0A 0 -30,-2.0 -28,-0.9 -2,-0.5 2,-0.3 -0.974 21.7-134.9-132.8 149.0 30.1 31.4 78.2 44 47 A A E -a 15 0A 0 253,-0.4 2,-0.4 -2,-0.3 -28,-0.2 -0.747 15.7-166.5-100.2 147.1 27.4 33.5 76.5 45 48 A F E -a 16 0A 3 -30,-2.8 -28,-1.7 -2,-0.3 2,-1.2 -0.995 28.2-118.4-132.5 137.5 25.7 36.6 78.1 46 49 A E E +a 17 0A 89 -2,-0.4 2,-0.5 306,-0.3 -28,-0.2 -0.645 50.5 162.7 -79.9 97.4 22.6 38.3 76.8 47 50 A V + 0 0 0 -30,-1.6 26,-0.2 -2,-1.2 2,-0.2 -0.970 8.6 161.7-128.0 124.4 23.9 41.8 76.1 48 51 A G >> - 0 0 5 -2,-0.5 4,-1.9 -31,-0.1 3,-0.9 -0.441 59.4 -61.2-120.0-162.3 22.4 44.5 74.0 49 52 A D H 3> S+ 0 0 112 1,-0.3 4,-0.5 2,-0.2 3,-0.1 0.867 129.9 52.0 -54.3 -45.4 22.7 48.2 73.6 50 53 A K H 34 S+ 0 0 165 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.769 119.0 35.4 -64.0 -30.6 21.7 49.0 77.1 51 54 A E H <> S+ 0 0 36 -3,-0.9 4,-2.3 2,-0.1 -1,-0.2 0.656 91.5 89.4 -98.5 -20.3 24.2 46.6 78.7 52 55 A L H X S+ 0 0 2 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.847 86.5 47.9 -53.3 -50.3 27.2 46.8 76.4 53 56 A K H X S+ 0 0 106 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.937 115.0 45.0 -58.0 -49.0 29.2 49.6 78.0 54 57 A D H > S+ 0 0 44 -4,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.860 111.9 53.8 -65.2 -34.7 28.9 48.2 81.5 55 58 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.924 109.1 47.6 -66.9 -45.5 29.7 44.7 80.4 56 59 A V H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.932 112.9 47.9 -62.3 -44.2 32.9 45.8 78.7 57 60 A Q H X S+ 0 0 73 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.915 112.4 50.6 -62.8 -36.3 34.0 47.8 81.7 58 61 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.934 108.2 52.0 -64.8 -42.2 33.2 44.8 83.9 59 62 A F H <>S+ 0 0 0 -4,-2.8 5,-2.1 1,-0.2 4,-0.3 0.843 107.8 52.5 -64.0 -36.5 35.3 42.5 81.6 60 63 A R H ><5S+ 0 0 63 -4,-2.1 3,-1.1 3,-0.2 -1,-0.2 0.946 112.1 45.4 -60.3 -47.0 38.2 44.9 81.9 61 64 A A H 3<5S+ 0 0 13 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.786 111.7 51.3 -69.7 -30.4 37.9 44.8 85.7 62 65 A M T 3<5S- 0 0 4 -4,-2.2 274,-0.3 -5,-0.1 -1,-0.3 0.473 107.8-130.5 -79.6 -7.0 37.5 41.0 85.6 63 66 A N T < 5 - 0 0 92 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.845 35.4-174.9 58.5 38.7 40.7 40.8 83.4 64 67 A L < - 0 0 4 -5,-2.1 -1,-0.2 1,-0.1 -51,-0.1 -0.406 27.4-138.1 -64.1 139.5 39.1 38.6 80.8 65 68 A R - 0 0 41 -53,-0.7 34,-2.7 1,-0.2 2,-0.3 0.813 69.7 -52.0 -66.5 -34.3 41.5 37.4 78.1 66 69 A G E -bC 13 98A 0 -54,-0.6 -52,-1.6 32,-0.2 2,-0.3 -0.989 48.6-151.6 175.3 179.3 38.9 38.0 75.4 67 70 A W E -bC 14 97A 0 30,-1.6 30,-3.0 -2,-0.3 2,-0.3 -0.974 22.0-111.6-165.2 160.5 35.4 37.5 74.1 68 71 A N E -bC 15 96A 5 -54,-2.7 -52,-2.0 -2,-0.3 2,-0.4 -0.679 26.5-151.8 -95.6 161.5 33.3 37.3 70.9 69 72 A V E +b 16 0A 2 26,-1.9 2,-0.2 -2,-0.3 -52,-0.2 -0.995 18.9 167.4-134.4 132.6 30.7 39.9 70.0 70 73 A S > - 0 0 39 -54,-2.2 3,-2.5 -2,-0.4 4,-0.1 -0.746 37.4 -1.3-134.3-171.7 27.5 39.4 68.0 71 74 A M T 3 S+ 0 0 129 1,-0.3 -53,-2.4 -2,-0.2 -1,-0.1 -0.203 120.0 16.9 -52.5 138.2 24.3 41.2 67.1 72 75 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.865 126.1 52.1 -97.9 29.9 23.4 43.9 68.1 73 76 A N S X> S+ 0 0 0 -3,-2.5 4,-2.0 -57,-0.2 3,-0.7 0.524 72.8 93.8-107.6 -2.8 26.9 45.0 69.3 74 77 A K T 34 S+ 0 0 40 1,-0.3 20,-1.9 2,-0.2 4,-0.3 0.803 94.0 39.1 -66.2 -33.2 29.4 44.5 66.5 75 78 A T T 34 S+ 0 0 81 18,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.597 119.4 46.2 -93.8 -9.6 29.3 48.0 65.1 76 79 A N T X4 S+ 0 0 61 -3,-0.7 3,-1.4 -4,-0.1 4,-0.2 0.709 90.2 78.2 -99.5 -26.1 29.0 49.8 68.5 77 80 A I G >< S+ 0 0 0 -4,-2.0 3,-2.2 1,-0.3 4,-0.3 0.743 71.1 80.8 -66.5 -23.9 31.7 48.1 70.6 78 81 A H G > S+ 0 0 86 1,-0.3 3,-1.7 -4,-0.3 -1,-0.3 0.824 83.2 67.0 -49.3 -33.0 34.7 49.9 69.1 79 82 A K G < S+ 0 0 151 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.775 102.5 45.8 -54.7 -34.4 33.9 52.9 71.4 80 83 A Y G < S+ 0 0 74 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.312 102.4 80.7 -95.2 0.6 34.7 50.8 74.4 81 84 A L < - 0 0 19 -3,-1.7 24,-0.1 -4,-0.3 3,-0.1 -0.517 68.4-139.7-105.5 173.1 38.0 49.3 73.1 82 85 A D S S+ 0 0 75 22,-2.0 2,-0.3 1,-0.3 23,-0.2 0.768 79.4 11.5-100.6 -37.8 41.5 50.7 72.9 83 86 A K E -d 105 0A 132 21,-2.2 23,-2.7 0, 0.0 2,-0.4 -0.947 59.6-148.0-142.5 159.3 42.7 49.6 69.4 84 87 A L E -d 106 0A 57 -2,-0.3 23,-0.2 21,-0.2 21,-0.0 -0.988 23.0-119.3-130.5 138.2 41.3 48.0 66.2 85 88 A S > - 0 0 14 21,-2.8 4,-2.3 -2,-0.4 5,-0.3 -0.234 39.4-101.5 -62.6 164.0 43.0 45.7 63.8 86 89 A P H > S+ 0 0 113 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.933 124.1 46.6 -58.4 -39.5 43.3 47.0 60.3 87 90 A A H > S+ 0 0 17 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.897 110.0 52.3 -69.9 -40.4 40.3 44.9 59.1 88 91 A A H >>S+ 0 0 0 18,-0.3 4,-2.1 1,-0.2 5,-0.7 0.886 111.9 46.8 -64.3 -36.4 38.1 45.9 62.1 89 92 A E H <5S+ 0 0 143 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.891 115.7 45.0 -70.8 -39.7 38.8 49.6 61.4 90 93 A L H <5S+ 0 0 32 -4,-2.1 -2,-0.2 -5,-0.3 -3,-0.2 0.913 119.7 41.0 -68.7 -44.0 38.1 49.1 57.6 91 94 A V H <5S- 0 0 6 -4,-3.1 -2,-0.2 2,-0.2 -3,-0.2 0.861 96.5-138.6 -72.0 -37.3 35.0 47.0 58.2 92 95 A G T <5S+ 0 0 37 -4,-2.1 2,-0.3 -5,-0.3 -3,-0.2 0.755 70.5 94.3 80.0 22.5 33.6 49.1 61.1 93 96 A A < - 0 0 2 -5,-0.7 2,-0.4 -6,-0.2 -1,-0.3 -0.993 54.8-159.5-144.6 149.4 32.6 46.0 63.0 94 97 A V + 0 0 2 -20,-1.9 14,-0.2 -2,-0.3 -17,-0.2 -0.997 18.6 166.0-130.3 129.8 34.2 43.8 65.6 95 98 A N S S+ 0 0 3 12,-1.9 -26,-1.9 -2,-0.4 2,-0.3 0.414 72.0 45.1-116.6 -3.8 33.4 40.2 66.5 96 99 A T E -CE 68 107A 0 11,-1.8 11,-3.1 -28,-0.3 2,-0.4 -0.994 60.3-169.6-145.0 129.9 36.4 39.3 68.6 97 100 A V E -CE 67 106A 0 -30,-3.0 -30,-1.6 -2,-0.3 2,-0.4 -0.963 3.7-167.1-120.7 140.4 38.2 41.2 71.4 98 101 A V E -CE 66 105A 3 7,-2.1 7,-2.5 -2,-0.4 2,-0.6 -0.984 12.1-145.6-125.1 139.1 41.6 40.4 73.0 99 102 A N E - E 0 104A 9 -34,-2.7 2,-0.6 -2,-0.4 5,-0.2 -0.940 16.4-179.3-108.5 109.7 43.0 41.9 76.2 100 103 A D E > S- E 0 103A 72 3,-2.4 3,-2.3 -2,-0.6 -2,-0.0 -0.955 76.9 -33.4-109.6 102.8 46.8 42.3 76.1 101 104 A D T 3 S- 0 0 167 -2,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.849 125.6 -45.2 53.9 40.4 48.0 43.8 79.5 102 105 A G T 3 S+ 0 0 38 1,-0.2 2,-0.6 -39,-0.0 -1,-0.3 0.365 113.6 118.1 89.0 -7.4 44.8 45.8 79.8 103 106 A V E < - 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