==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-APR-13 4K28 . COMPND 2 MOLECULE: SHIKIMATE DEHYDROGENASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR C.GARCIA,J.PEEK,P.PETIT,D.CHRISTENDAT . 532 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 369 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 3.4 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 . 2 0.4 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 . 34 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 3 2 0 0 2 2 4 2 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 4 4 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 PARALLEL BRIDGES PER LADDER . 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 3 A R > 0 0 203 0, 0.0 3,-2.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -32.6 -1.8 -14.4 -43.5 2 4 A G T 3 + 0 0 89 1,-0.3 0, 0.0 3,-0.0 0, 0.0 0.735 360.0 40.5 -51.1 -23.9 -1.5 -11.5 -45.8 3 5 A S T 3 S+ 0 0 91 2,-0.1 -1,-0.3 31,-0.0 30,-0.1 0.408 83.7 126.5-108.8 -0.3 -5.3 -11.2 -45.8 4 6 A T < - 0 0 7 -3,-2.4 2,-0.3 30,-0.1 30,-0.2 -0.327 54.9-137.3 -56.4 133.4 -5.9 -11.8 -42.1 5 7 A E E -a 34 0A 75 28,-2.3 30,-1.3 54,-0.0 2,-0.3 -0.726 26.7-138.7 -94.8 155.9 -8.0 -9.1 -40.6 6 8 A L E -ab 35 59A 19 52,-2.7 54,-3.5 -2,-0.3 55,-0.7 -0.802 29.2-178.6-124.9 148.6 -6.9 -7.8 -37.2 7 9 A V E -ab 36 61A 2 28,-2.4 30,-1.8 -2,-0.3 2,-0.3 -0.892 22.6-166.9-125.3 167.9 -7.8 -6.7 -33.8 8 10 A A E -ab 37 62A 0 53,-1.5 55,-2.9 -2,-0.3 2,-0.4 -0.898 18.9-137.5-142.3 168.7 -5.3 -5.5 -31.2 9 11 A I E -ab 38 63A 5 28,-1.7 30,-2.6 -2,-0.3 2,-0.4 -0.998 23.0-161.5-132.4 132.8 -5.0 -4.7 -27.5 10 12 A V E +ab 39 64A 0 53,-2.4 55,-2.4 -2,-0.4 2,-0.3 -0.910 32.6 100.3-120.5 144.3 -3.0 -1.7 -26.5 11 13 A G E -a 40 0A 0 28,-1.7 30,-1.9 -2,-0.4 3,-0.2 -0.952 60.6 -73.8 172.2-171.4 -1.4 -0.8 -23.1 12 14 A S S S+ 0 0 40 54,-2.2 2,-0.2 1,-0.5 28,-0.1 -0.804 110.5 19.1-165.5 122.2 1.9 -0.8 -21.3 13 15 A P S S+ 0 0 77 0, 0.0 -1,-0.5 0, 0.0 28,-0.1 0.685 75.9 168.3 -74.6 176.6 3.2 -3.1 -20.3 14 16 A I > + 0 0 14 -3,-0.2 3,-1.6 -2,-0.2 -2,-0.1 0.479 48.6 94.3-128.7 -10.6 1.4 -5.7 -22.4 15 17 A A T 3 S+ 0 0 97 1,-0.3 25,-0.0 23,-0.0 -1,-0.0 0.776 86.1 54.8 -62.1 -24.0 3.3 -9.0 -22.0 16 18 A Q T 3 S+ 0 0 92 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.611 81.1 116.5 -84.9 -14.2 1.0 -10.1 -19.2 17 19 A V < - 0 0 18 -3,-1.6 4,-0.2 1,-0.1 -3,-0.1 -0.180 44.7-167.0 -62.4 150.4 -2.2 -9.7 -21.2 18 20 A K > + 0 0 125 2,-0.1 4,-2.3 1,-0.1 5,-0.2 0.497 65.7 91.2-116.7 -10.9 -4.3 -12.8 -21.9 19 21 A S H > S+ 0 0 19 1,-0.2 4,-3.7 2,-0.2 5,-0.3 0.897 83.3 57.2 -53.1 -44.8 -6.8 -11.5 -24.5 20 22 A P H > S+ 0 0 10 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.953 110.8 39.4 -58.4 -54.4 -4.6 -12.5 -27.4 21 23 A Q H > S+ 0 0 87 -4,-0.2 4,-3.2 1,-0.2 5,-0.3 0.934 118.5 51.3 -60.4 -41.6 -4.3 -16.2 -26.6 22 24 A N H X S+ 0 0 60 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.948 116.3 38.1 -61.1 -49.3 -8.0 -16.2 -25.6 23 25 A F H X S+ 0 0 4 -4,-3.7 4,-2.9 2,-0.2 -1,-0.2 0.871 119.2 48.2 -67.0 -40.4 -9.2 -14.5 -28.8 24 26 A N H X S+ 0 0 53 -4,-3.1 4,-3.1 -5,-0.3 5,-0.2 0.929 108.3 53.7 -68.4 -46.4 -6.7 -16.4 -31.0 25 27 A T H X S+ 0 0 71 -4,-3.2 4,-2.1 -5,-0.3 -2,-0.2 0.921 114.4 43.3 -48.4 -48.1 -7.7 -19.7 -29.4 26 28 A W H X S+ 0 0 73 -4,-1.8 4,-1.6 -5,-0.3 -2,-0.2 0.933 111.4 53.7 -66.6 -44.3 -11.3 -18.9 -30.2 27 29 A F H <>S+ 0 0 4 -4,-2.9 5,-2.8 1,-0.2 -2,-0.2 0.893 111.5 46.4 -56.2 -41.7 -10.3 -17.7 -33.7 28 30 A N H ><5S+ 0 0 116 -4,-3.1 3,-1.7 3,-0.2 -1,-0.2 0.933 107.5 55.4 -67.2 -45.9 -8.6 -20.9 -34.4 29 31 A H H 3<5S+ 0 0 137 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.767 116.0 37.8 -63.6 -27.0 -11.4 -23.2 -33.1 30 32 A N T 3<5S- 0 0 66 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.134 111.4-116.5-110.2 21.0 -13.9 -21.6 -35.4 31 33 A N T < 5 + 0 0 154 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.864 51.8 168.8 51.6 48.3 -11.6 -21.2 -38.4 32 34 A C < - 0 0 42 -5,-2.8 2,-1.5 -6,-0.1 -1,-0.2 -0.731 41.5-135.9 -92.6 137.7 -11.7 -17.4 -38.5 33 35 A N S S+ 0 0 89 -2,-0.4 -28,-2.3 -30,-0.1 2,-0.3 -0.370 75.7 103.4 -83.3 56.8 -9.3 -15.4 -40.8 34 36 A L E -a 5 0A 33 -2,-1.5 2,-0.3 -30,-0.2 -28,-0.2 -0.902 47.6-174.1-135.8 157.8 -8.7 -13.1 -37.8 35 37 A A E -a 6 0A 11 -30,-1.3 -28,-2.4 -2,-0.3 2,-0.4 -0.980 18.2-139.8-153.9 147.0 -6.1 -12.5 -35.2 36 38 A M E -a 7 0A 5 -2,-0.3 -28,-0.3 -16,-0.3 -12,-0.1 -0.921 23.3-168.4-104.3 134.9 -5.5 -10.4 -32.1 37 39 A L E -a 8 0A 49 -30,-1.8 -28,-1.7 -2,-0.4 2,-0.3 -0.935 18.7-120.6-122.8 148.3 -2.1 -8.9 -31.6 38 40 A P E -a 9 0A 72 0, 0.0 2,-0.5 0, 0.0 -28,-0.2 -0.694 20.5-166.4 -86.9 136.8 -0.5 -7.2 -28.6 39 41 A I E -a 10 0A 31 -30,-2.6 -28,-1.7 -2,-0.3 2,-1.1 -0.936 8.2-165.9-128.1 107.1 0.7 -3.6 -28.7 40 42 A D E -a 11 0A 84 -2,-0.5 2,-0.5 -30,-0.2 -28,-0.2 -0.796 24.7-169.1 -89.4 98.9 2.9 -2.3 -25.9 41 43 A L - 0 0 27 -30,-1.9 2,-0.1 -2,-1.1 5,-0.1 -0.803 20.7-128.5-101.7 125.9 2.7 1.4 -26.7 42 44 A H > - 0 0 115 -2,-0.5 3,-2.1 1,-0.1 4,-0.1 -0.454 26.0-121.8 -64.4 140.2 4.8 4.0 -25.1 43 45 A E G > S+ 0 0 122 1,-0.3 3,-1.7 2,-0.2 4,-0.2 0.784 107.1 68.2 -59.3 -30.0 2.7 6.9 -23.7 44 46 A A G 3 S+ 0 0 73 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.754 97.9 54.4 -61.1 -20.5 4.4 9.5 -25.9 45 47 A A G <> S+ 0 0 32 -3,-2.1 4,-2.6 1,-0.2 -1,-0.3 0.275 71.5 111.0-101.8 14.1 2.9 7.9 -28.9 46 48 A L H <> S+ 0 0 11 -3,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.896 80.3 44.4 -54.3 -51.1 -0.8 8.0 -27.9 47 49 A D H > S+ 0 0 96 -3,-0.3 4,-1.9 -4,-0.2 -1,-0.2 0.875 114.3 49.8 -62.8 -41.2 -2.0 10.6 -30.4 48 50 A S H > S+ 0 0 80 -4,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.912 110.3 52.5 -62.3 -40.6 -0.0 9.0 -33.2 49 51 A F H X S+ 0 0 13 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.927 106.0 50.9 -64.9 -46.2 -1.6 5.7 -32.3 50 52 A A H X S+ 0 0 3 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.928 114.5 45.7 -56.2 -43.7 -5.2 7.0 -32.4 51 53 A D H X S+ 0 0 53 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.860 108.5 54.6 -70.2 -36.1 -4.5 8.4 -35.8 52 54 A T H X S+ 0 0 82 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.917 105.4 55.8 -59.9 -39.8 -2.8 5.2 -37.0 53 55 A L H >< S+ 0 0 2 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.873 104.4 52.0 -60.8 -40.5 -5.9 3.3 -36.0 54 56 A R H 3< S+ 0 0 32 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.891 115.9 41.2 -62.4 -38.0 -8.1 5.6 -38.2 55 57 A G H 3< S+ 0 0 55 -4,-1.6 2,-1.3 1,-0.1 -1,-0.2 0.424 87.8 103.7 -90.6 0.9 -5.8 4.8 -41.1 56 58 A W X< - 0 0 54 -3,-0.7 3,-1.3 -4,-0.6 -1,-0.1 -0.673 50.4-177.6 -89.6 94.4 -5.4 1.1 -40.3 57 59 A Q T 3 S+ 0 0 161 -2,-1.3 -1,-0.2 1,-0.3 41,-0.1 0.725 73.4 46.0 -74.7 -27.2 -7.7 -0.3 -42.9 58 60 A N T 3 S+ 0 0 65 -53,-0.1 -52,-2.7 -54,-0.0 2,-0.4 0.215 91.5 101.3 -98.7 15.8 -7.6 -4.1 -42.1 59 61 A L E < -b 6 0A 1 -3,-1.3 -52,-0.2 -54,-0.2 3,-0.1 -0.849 48.0-173.2-100.7 136.4 -8.1 -3.5 -38.4 60 62 A R E - 0 0 61 -54,-3.5 34,-2.7 -2,-0.4 2,-0.3 0.785 60.6 -34.5 -95.2 -35.6 -11.5 -4.1 -36.9 61 63 A G E -bC 7 93A 0 -55,-0.7 -53,-1.5 32,-0.3 2,-0.3 -0.987 47.0-127.1-177.0 176.9 -11.0 -2.9 -33.3 62 64 A C E -bC 8 92A 0 30,-2.7 30,-1.6 -2,-0.3 -53,-0.2 -0.947 13.9-139.0-153.4 120.6 -8.7 -2.5 -30.3 63 65 A V E -bC 9 91A 7 -55,-2.9 -53,-2.4 -2,-0.3 2,-0.5 -0.504 22.6-145.0 -74.4 148.2 -9.1 -3.5 -26.7 64 66 A V E +b 10 0A 1 26,-2.0 2,-0.2 -55,-0.2 -53,-0.2 -0.977 25.5 163.1-121.8 123.7 -7.7 -0.9 -24.2 65 67 A T > + 0 0 34 -55,-2.4 3,-2.0 -2,-0.5 24,-0.0 -0.697 39.8 4.5-126.7-176.9 -6.1 -1.8 -20.9 66 68 A V T 3 S+ 0 0 81 1,-0.3 -54,-2.2 -2,-0.2 -1,-0.2 -0.094 119.4 2.7 -52.8 140.2 -3.8 0.1 -18.4 67 69 A P T 3 S+ 0 0 83 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 -0.711 120.8 61.0-111.8 46.3 -3.0 2.8 -18.5 68 70 A Y <> + 0 0 10 -3,-2.0 4,-2.7 -58,-0.2 5,-0.3 0.300 64.9 103.8-115.4 9.5 -4.9 4.2 -21.5 69 71 A K H > S+ 0 0 38 2,-0.2 20,-1.9 1,-0.2 4,-0.9 0.913 95.7 30.3 -60.9 -44.5 -8.5 3.6 -20.7 70 72 A Q H > S+ 0 0 132 18,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.925 118.3 55.8 -76.8 -49.2 -9.1 7.3 -19.9 71 73 A A H 4 S+ 0 0 25 -4,-0.3 -2,-0.2 1,-0.2 3,-0.1 0.882 112.6 41.6 -52.5 -43.0 -6.6 8.7 -22.3 72 74 A L H >X S+ 0 0 1 -4,-2.7 3,-1.4 1,-0.2 4,-1.0 0.790 103.6 66.1 -79.9 -25.1 -8.1 6.9 -25.3 73 75 A A H 3< S+ 0 0 4 -4,-0.9 3,-0.4 -5,-0.3 -1,-0.2 0.887 104.9 48.1 -54.9 -37.1 -11.7 7.7 -24.2 74 76 A N T 3< S+ 0 0 125 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.482 111.6 49.8 -82.1 -5.1 -10.7 11.3 -24.9 75 77 A R T <4 S+ 0 0 76 -3,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.451 88.8 92.8-117.2 -4.3 -9.2 10.5 -28.3 76 78 A V S < S- 0 0 20 -4,-1.0 25,-0.2 -3,-0.4 3,-0.1 -0.364 75.5-123.4 -86.6 172.6 -11.9 8.5 -30.0 77 79 A D S S+ 0 0 53 23,-1.9 2,-0.3 1,-0.2 24,-0.2 0.795 87.8 17.5 -86.6 -31.3 -14.6 9.9 -32.2 78 80 A G E -d 101 0A 16 22,-1.9 24,-2.9 25,-0.0 2,-0.4 -0.993 61.7-153.7-145.8 150.4 -17.6 8.6 -30.3 79 81 A L E -d 102 0A 69 -2,-0.3 24,-0.2 22,-0.2 10,-0.0 -0.967 19.9-124.2-126.1 139.0 -18.5 7.2 -26.9 80 82 A S > - 0 0 30 22,-1.9 4,-3.0 -2,-0.4 5,-0.2 -0.264 41.4-100.5 -63.4 165.3 -21.3 4.9 -25.7 81 83 A E H > S+ 0 0 125 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.920 123.6 43.0 -59.0 -47.5 -23.5 6.3 -23.0 82 84 A R H > S+ 0 0 67 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.943 112.9 51.7 -67.1 -44.8 -21.7 4.4 -20.2 83 85 A A H >>S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.9 0.958 110.5 49.7 -54.9 -50.3 -18.3 5.1 -21.6 84 86 A A H <5S+ 0 0 60 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.911 113.6 46.0 -53.7 -44.3 -19.2 8.8 -21.7 85 87 A A H <5S+ 0 0 41 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.858 117.9 42.5 -68.3 -33.6 -20.4 8.7 -18.1 86 88 A L H <5S- 0 0 29 -4,-2.7 -2,-0.2 2,-0.2 -1,-0.2 0.712 97.7-135.8 -85.4 -21.4 -17.4 6.8 -16.9 87 89 A G T <5S+ 0 0 28 -4,-2.3 2,-0.3 -5,-0.3 -14,-0.2 0.720 73.4 83.8 67.2 22.8 -14.8 8.8 -18.8 88 90 A S < - 0 0 6 -5,-0.9 2,-0.3 -6,-0.2 -18,-0.2 -0.998 54.7-162.0-154.1 154.9 -13.1 5.6 -19.9 89 91 A I - 0 0 0 -20,-1.9 15,-0.3 -2,-0.3 -16,-0.2 -0.918 14.4-173.0-129.6 154.7 -13.1 2.8 -22.5 90 92 A N S S+ 0 0 6 13,-2.3 -26,-2.0 -2,-0.3 2,-0.3 0.197 77.4 45.8-126.8 12.6 -11.6 -0.7 -22.7 91 93 A V E -CE 63 103A 0 12,-1.4 12,-2.1 -28,-0.3 2,-0.4 -0.984 57.7-167.8-154.5 144.9 -12.7 -1.3 -26.3 92 94 A I E -CE 62 102A 2 -30,-1.6 -30,-2.7 -2,-0.3 2,-0.5 -0.999 7.2-157.8-131.2 130.3 -12.6 0.5 -29.6 93 95 A R E -CE 61 101A 65 8,-2.9 8,-2.7 -2,-0.4 2,-0.7 -0.936 13.3-145.0-102.8 131.9 -14.3 -0.4 -32.8 94 96 A R E - 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