==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 11-JUN-10 3NGK . COMPND 2 MOLECULE: PROPANEDIOL UTILIZATION PROTEIN PDUA; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR C.S.CROWLEY,D.CASCIO,M.R.SAWAYA,T.O.YEATES . 89 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5125.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 69 77.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 29.2 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 . 1 1.1 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 . 6 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 33.7 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+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 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 1 1 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 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 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 E 0 0 133 0, 0.0 46,-0.2 0, 0.0 73,-0.0 0.000 360.0 360.0 360.0 157.1 24.7 19.5 21.3 2 5 A A E -A 46 0A 1 44,-1.8 44,-1.3 74,-0.1 2,-0.4 -0.177 360.0-139.7 -66.0 154.7 24.1 18.3 17.7 3 6 A L E -AB 45 74A 2 71,-2.7 71,-2.9 42,-0.2 2,-0.4 -0.963 14.3-167.3-121.3 130.4 21.3 15.9 16.8 4 7 A G E -AB 44 73A 0 40,-2.4 40,-1.8 -2,-0.4 2,-0.4 -0.949 4.1-174.3-121.6 138.9 21.6 13.0 14.3 5 8 A M E +AB 43 72A 45 67,-2.3 67,-2.0 -2,-0.4 2,-0.4 -0.990 11.6 179.6-138.5 128.3 18.8 11.0 12.8 6 9 A V E -AB 42 71A 0 36,-1.8 36,-2.9 -2,-0.4 2,-0.5 -0.978 14.3-165.1-126.7 118.1 18.7 7.9 10.6 7 10 A E E +AB 41 70A 44 63,-3.2 62,-3.7 -2,-0.4 63,-1.3 -0.897 12.1 173.7-112.0 125.5 15.3 6.6 9.6 8 11 A T E -AB 40 68A 0 32,-2.9 32,-2.9 -2,-0.5 2,-0.8 -0.863 37.3-122.7-127.8 157.9 14.8 3.1 8.1 9 12 A K E S+AB 39 67A 108 58,-2.8 58,-0.8 -2,-0.3 30,-0.2 -0.883 91.5 28.8 -97.6 101.7 12.0 0.8 7.1 10 13 A G S > S- 0 0 31 28,-2.5 4,-1.0 -2,-0.8 30,-0.2 -0.120 79.8-115.0 118.6 140.6 12.8 -2.3 9.2 11 14 A L H > S+ 0 0 81 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.810 109.5 61.5 -76.4 -31.0 14.5 -2.7 12.6 12 15 A T H > S+ 0 0 106 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.930 104.6 46.7 -62.3 -47.5 17.4 -4.7 11.1 13 16 A A H > S+ 0 0 2 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.852 112.3 53.5 -62.1 -34.7 18.6 -1.8 8.9 14 17 A A H X S+ 0 0 1 -4,-1.0 4,-2.9 2,-0.2 -2,-0.2 0.947 105.0 51.2 -65.2 -51.0 18.2 0.5 12.0 15 18 A I H X S+ 0 0 90 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.865 110.5 51.4 -55.4 -37.7 20.4 -1.6 14.2 16 19 A E H X S+ 0 0 64 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.908 109.6 48.8 -65.4 -43.6 23.0 -1.6 11.5 17 20 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.926 111.8 50.5 -60.6 -45.4 22.8 2.2 11.3 18 21 A A H X S+ 0 0 12 -4,-2.9 4,-2.1 2,-0.2 5,-0.3 0.957 112.2 44.7 -57.4 -56.0 23.1 2.5 15.1 19 22 A D H X S+ 0 0 68 -4,-2.5 4,-2.0 1,-0.2 5,-0.2 0.932 114.8 48.5 -55.3 -50.2 26.2 0.3 15.4 20 23 A A H X S+ 0 0 15 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.815 110.0 54.7 -61.9 -31.8 27.9 2.0 12.5 21 24 A M H X S+ 0 0 0 -4,-2.0 4,-1.8 -5,-0.2 6,-0.2 0.970 111.4 39.5 -67.4 -55.7 27.1 5.4 14.0 22 25 A V H < S+ 0 0 54 -4,-2.1 5,-0.2 1,-0.2 -2,-0.2 0.818 117.4 51.0 -66.4 -31.6 28.6 4.9 17.4 23 26 A K H < S+ 0 0 154 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.800 110.4 50.2 -73.4 -29.4 31.6 3.0 16.0 24 27 A S H < S+ 0 0 68 -4,-1.3 2,-0.3 -3,-0.2 -2,-0.2 0.875 121.1 4.2 -81.7 -40.3 32.3 5.7 13.4 25 28 A A S < S- 0 0 21 -4,-1.8 2,-1.8 -5,-0.1 -1,-0.1 -0.857 84.1 -86.5-140.2 175.5 32.4 8.9 15.6 26 29 A N S S+ 0 0 140 -2,-0.3 21,-0.4 -3,-0.1 2,-0.3 -0.438 73.8 132.8 -86.5 64.9 32.1 10.0 19.2 27 30 A V - 0 0 10 -2,-1.8 2,-0.5 -6,-0.2 19,-0.2 -0.870 52.8-127.5-113.2 148.2 28.3 10.2 19.4 28 31 A M E -C 45 0A 102 17,-3.0 17,-2.2 -2,-0.3 2,-0.7 -0.825 23.1-123.0 -97.6 133.1 26.1 8.9 22.2 29 32 A L E -C 44 0A 71 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.631 24.2-176.6 -78.6 112.0 23.2 6.6 21.2 30 33 A V E - 0 0 8 13,-2.5 2,-0.3 -2,-0.7 14,-0.2 0.788 48.1-112.0 -74.8 -29.4 19.9 8.1 22.5 31 34 A G E -C 43 0A 27 12,-1.2 12,-2.9 58,-0.1 2,-0.4 -0.851 34.6 -64.4 128.3-166.3 18.0 5.1 21.2 32 35 A Y E -C 42 0A 112 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.954 31.3-154.1-128.4 147.2 15.4 4.4 18.5 33 36 A E E -C 41 0A 97 8,-2.4 8,-3.1 -2,-0.4 2,-0.5 -0.933 4.3-159.8-118.4 140.2 11.8 5.5 17.9 34 37 A K E -C 40 0A 147 -2,-0.4 6,-0.2 6,-0.2 3,-0.1 -0.981 12.4-179.6-123.5 124.6 9.2 3.7 16.0 35 38 A I - 0 0 118 4,-1.3 5,-0.1 -2,-0.5 -1,-0.1 0.101 53.3-104.7-106.2 19.6 6.1 5.5 14.6 36 39 A G S > S+ 0 0 40 3,-0.5 3,-1.9 1,-0.1 -1,-0.4 -0.165 95.2 87.7 80.7 179.1 4.6 2.4 13.0 37 40 A S T 3 S- 0 0 106 1,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.677 123.4 -70.9 63.3 17.2 4.5 1.5 9.4 38 41 A G T 3 S+ 0 0 41 1,-0.3 -28,-2.5 -29,-0.1 2,-0.5 0.544 95.6 145.2 78.3 7.7 7.8 -0.2 9.9 39 42 A L E < +A 9 0A 37 -3,-1.9 -4,-1.3 -30,-0.2 -3,-0.5 -0.687 23.0 178.8 -85.0 124.4 9.5 3.2 10.3 40 43 A V E -AC 8 34A 9 -32,-2.9 -32,-2.9 -2,-0.5 2,-0.5 -0.989 11.4-160.8-129.8 127.8 12.4 3.3 12.8 41 44 A T E -AC 7 33A 19 -8,-3.1 -8,-2.4 -2,-0.4 2,-0.5 -0.928 6.1-152.9-113.9 121.4 14.5 6.4 13.7 42 45 A V E -AC 6 32A 3 -36,-2.9 -36,-1.8 -2,-0.5 2,-0.4 -0.783 15.8-158.6 -91.9 130.7 17.9 6.1 15.4 43 46 A I E +AC 5 31A 12 -12,-2.9 -13,-2.5 -2,-0.5 -12,-1.2 -0.916 13.7 174.0-118.7 133.7 18.9 9.1 17.4 44 47 A V E -AC 4 29A 0 -40,-1.8 -40,-2.4 -2,-0.4 2,-0.3 -0.959 13.8-152.7-135.3 153.6 22.4 10.2 18.5 45 48 A R E +AC 3 28A 12 -17,-2.2 -17,-3.0 -2,-0.3 2,-0.3 -0.953 38.0 98.1-127.2 147.4 23.9 13.3 20.2 46 49 A G E S-A 2 0A 9 -44,-1.3 -44,-1.8 -2,-0.3 -19,-0.1 -0.971 72.2 -30.9 166.7-171.4 27.4 14.8 20.1 47 50 A D > - 0 0 94 -21,-0.4 4,-2.9 -2,-0.3 3,-0.3 -0.399 62.2-111.7 -69.7 150.7 29.4 17.6 18.5 48 51 A V H > S+ 0 0 78 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.853 117.4 52.2 -53.6 -40.6 28.3 18.6 15.0 49 52 A G H > S+ 0 0 47 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.915 113.4 44.0 -61.7 -44.3 31.5 17.2 13.4 50 53 A A H > S+ 0 0 10 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.939 113.9 49.0 -65.5 -49.8 31.0 13.8 15.1 51 54 A V H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.865 109.4 53.2 -60.6 -38.8 27.2 13.6 14.4 52 55 A K H X S+ 0 0 108 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.923 112.0 43.9 -63.2 -45.9 27.8 14.4 10.7 53 56 A A H X S+ 0 0 47 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.905 114.2 51.2 -65.9 -42.4 30.3 11.7 10.3 54 57 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.932 109.6 48.4 -60.0 -49.1 28.2 9.2 12.2 55 58 A T H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.860 110.7 51.3 -64.2 -37.5 25.1 9.8 10.2 56 59 A D H X S+ 0 0 78 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.939 114.4 43.5 -61.0 -47.8 26.9 9.5 6.9 57 60 A A H X S+ 0 0 27 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.836 113.2 53.7 -67.2 -34.3 28.4 6.1 8.1 58 61 A G H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.949 110.3 43.6 -65.6 -51.4 25.0 5.1 9.5 59 62 A A H X S+ 0 0 4 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.871 113.6 52.6 -63.7 -39.1 23.0 5.6 6.3 60 63 A A H X S+ 0 0 50 -4,-1.9 4,-0.8 -5,-0.2 -1,-0.2 0.957 113.4 42.4 -60.4 -51.6 25.7 4.0 4.2 61 64 A A H X S+ 0 0 15 -4,-2.2 4,-0.7 1,-0.2 3,-0.2 0.830 113.6 54.2 -64.2 -33.1 25.8 0.9 6.4 62 65 A A H >X S+ 0 0 0 -4,-2.2 4,-3.2 1,-0.2 3,-0.9 0.872 98.2 60.0 -73.2 -39.0 22.0 0.8 6.6 63 66 A R H 3< S+ 0 0 158 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.795 102.6 55.7 -59.1 -28.7 21.3 0.9 2.8 64 67 A N H 3< S+ 0 0 145 -4,-0.8 -1,-0.3 -3,-0.2 -2,-0.2 0.792 116.3 35.1 -72.9 -29.1 23.3 -2.4 2.6 65 68 A V H << S- 0 0 68 -3,-0.9 -2,-0.2 -4,-0.7 2,-0.2 0.803 129.9 -39.0 -95.0 -35.4 21.0 -4.1 5.1 66 69 A G S < S- 0 0 34 -4,-3.2 2,-0.6 -53,-0.1 -56,-0.1 -0.665 84.2 -31.4-161.7-145.2 17.7 -2.5 4.3 67 70 A E E -B 9 0A 90 -58,-0.8 -58,-2.8 -2,-0.2 2,-0.5 -0.856 42.1-158.2-107.8 113.1 15.7 0.6 3.3 68 71 A V E +B 8 0A 32 -2,-0.6 -60,-0.3 -60,-0.2 3,-0.1 -0.760 15.0 172.8 -89.5 129.0 16.9 4.0 4.4 69 72 A K E + 0 0 105 -62,-3.7 2,-0.3 -2,-0.5 -61,-0.2 0.870 59.7 8.0-102.1 -51.9 14.1 6.7 4.4 70 73 A A E -B 7 0A 42 -63,-1.3 -63,-3.2 2,-0.0 2,-0.3 -0.978 48.2-176.6-138.5 148.0 15.6 9.8 6.0 71 74 A V E +B 6 0A 53 -2,-0.3 2,-0.3 -65,-0.2 -65,-0.2 -0.952 21.8 156.8-143.3 122.7 18.9 11.2 7.2 72 75 A H E -B 5 0A 109 -67,-2.0 -67,-2.3 -2,-0.3 2,-0.4 -0.985 25.3-153.9-147.8 154.1 19.3 14.5 8.9 73 76 A V E -B 4 0A 30 -2,-0.3 -69,-0.2 -69,-0.2 3,-0.1 -0.998 0.8-167.1-131.9 133.0 21.5 16.5 11.2 74 77 A I E -B 3 0A 51 -71,-2.9 -71,-2.7 -2,-0.4 -2,-0.0 -0.917 7.0-162.6-118.3 103.1 20.6 19.4 13.5 75 78 A P S S+ 0 0 79 0, 0.0 -27,-0.2 0, 0.0 -1,-0.1 0.783 86.2 9.4 -54.9 -33.0 23.8 21.2 14.8 76 79 A R S S- 0 0 220 -74,-0.1 -74,-0.1 -3,-0.1 3,-0.1 -0.587 77.3-156.8-153.3 85.3 21.8 22.9 17.6 77 80 A P - 0 0 11 0, 0.0 5,-0.1 0, 0.0 -3,-0.0 -0.311 34.7 -98.7 -60.1 142.0 18.2 21.8 18.2 78 81 A H >> - 0 0 119 1,-0.1 4,-0.9 3,-0.1 3,-0.7 -0.272 31.8-115.9 -59.2 149.1 16.0 24.4 20.0 79 82 A T H >> S+ 0 0 95 1,-0.3 3,-0.8 2,-0.2 4,-0.8 0.869 115.6 56.6 -58.7 -40.1 15.7 23.7 23.8 80 83 A D H >4 S+ 0 0 106 1,-0.3 3,-0.6 2,-0.2 4,-0.3 0.860 102.2 57.2 -59.1 -34.2 11.9 23.1 23.5 81 84 A V H X4 S+ 0 0 52 -3,-0.7 3,-1.0 1,-0.2 4,-0.4 0.762 93.3 70.2 -69.8 -24.0 12.7 20.4 20.9 82 85 A E H X< S+ 0 0 44 -4,-0.9 3,-1.8 -3,-0.8 -1,-0.2 0.907 90.5 59.1 -56.4 -44.7 14.9 18.7 23.6 83 86 A K T << S+ 0 0 140 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.619 101.8 53.1 -67.3 -14.6 11.9 17.7 25.7 84 87 A I T < S+ 0 0 136 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.454 100.9 75.5 -97.6 -3.7 10.3 15.7 22.8 85 88 A L S < S- 0 0 26 -3,-1.8 2,-0.0 -4,-0.4 0, 0.0 -0.840 84.8-120.6-102.3 145.5 13.6 13.7 22.4 86 89 A P - 0 0 19 0, 0.0 -2,-0.1 0, 0.0 -55,-0.1 -0.313 2.2-142.5 -73.6 165.9 14.6 11.0 24.9 87 90 A K S S- 0 0 161 -4,-0.1 -56,-0.1 -57,-0.1 -4,-0.0 0.497 85.0 -57.4 -98.0 -11.0 17.8 11.1 26.9 88 91 A G 0 0 49 -56,-0.0 -56,-0.1 0, 0.0 -57,-0.0 0.241 360.0 360.0 139.6 11.3 18.1 7.4 26.4 89 92 A I 0 0 172 -58,-0.1 -58,-0.1 0, 0.0 -59,-0.1 0.236 360.0 360.0 -76.6 360.0 14.8 6.6 27.9