==== 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 STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-OCT-06 2INW . COMPND 2 MOLECULE: PUTATIVE STRUCTURAL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR A.P.KUZIN,M.SU,S.JAYARAMAN,S.M.VOROBIEV,D.WANG,M.JIANG,K.CUN . 233 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13122.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 60.9 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 . 58 24.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 18.9 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 2 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 T 0 0 161 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.5 4.0 -34.7 -6.5 2 5 A L > - 0 0 128 1,-0.1 4,-3.0 5,-0.0 3,-0.2 -0.925 360.0-138.3-112.0 129.5 0.6 -36.3 -6.8 3 6 A P T 4 S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.542 97.9 61.2 -62.1 -12.8 -2.5 -34.5 -5.3 4 7 A G T 4 S+ 0 0 53 2,-0.1 0, 0.0 3,-0.1 0, 0.0 0.950 118.4 26.0 -78.5 -53.0 -4.1 -37.7 -4.0 5 8 A T T 4 S+ 0 0 120 1,-0.3 163,-0.2 -3,-0.2 -1,-0.1 0.904 134.9 36.2 -73.9 -44.4 -1.2 -38.5 -1.6 6 9 A T S < S- 0 0 69 -4,-3.0 -1,-0.3 161,-0.1 3,-0.1 -0.839 84.1-148.8-116.7 92.6 -0.0 -34.9 -1.3 7 10 A P - 0 0 40 0, 0.0 160,-0.1 0, 0.0 -3,-0.1 -0.166 36.5 -86.3 -56.5 150.4 -2.9 -32.4 -1.2 8 11 A P + 0 0 113 0, 0.0 2,-0.3 0, 0.0 159,-0.1 -0.257 64.4 151.5 -57.4 146.3 -2.2 -28.9 -2.6 9 12 A D - 0 0 96 -3,-0.1 157,-0.0 157,-0.1 122,-0.0 -0.970 48.4 -66.4-165.1 172.0 -0.7 -26.5 -0.1 10 13 A D - 0 0 53 -2,-0.3 2,-0.9 1,-0.1 121,-0.0 -0.288 59.7 -99.0 -64.8 154.0 1.6 -23.5 0.3 11 14 A N > - 0 0 96 3,-0.2 3,-1.9 1,-0.2 -1,-0.1 -0.680 30.1-158.8 -79.2 109.4 5.2 -24.0 -0.6 12 15 A H T 3 S+ 0 0 113 -2,-0.9 -1,-0.2 1,-0.3 -2,-0.1 0.598 86.9 69.8 -65.7 -10.2 6.9 -24.5 2.8 13 16 A D T 3 S+ 0 0 142 1,-0.3 -1,-0.3 2,-0.0 -2,-0.1 0.608 105.6 40.3 -81.8 -11.7 10.3 -23.6 1.2 14 17 A R S < S+ 0 0 193 -3,-1.9 -1,-0.3 2,-0.0 -3,-0.2 -0.564 86.3 165.9-133.4 68.3 9.0 -20.0 0.9 15 18 A P - 0 0 41 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.265 47.5-101.5 -82.8 169.6 7.1 -19.3 4.1 16 19 A W - 0 0 35 1,-0.2 13,-0.1 2,-0.1 30,-0.1 -0.844 36.4-165.6 -87.5 115.8 5.8 -16.1 5.7 17 20 A W + 0 0 59 -2,-0.7 12,-0.2 11,-0.2 -1,-0.2 0.810 58.2 66.5 -76.8 -31.0 8.5 -15.5 8.3 18 21 A G S S- 0 0 6 1,-0.2 92,-0.2 90,-0.1 12,-0.1 0.059 100.3 -61.2 -82.8-168.7 6.7 -12.9 10.4 19 22 A L - 0 0 10 90,-1.8 -1,-0.2 10,-0.3 90,-0.1 -0.476 69.0 -91.8 -70.4 140.3 3.6 -12.7 12.5 20 23 A P - 0 0 47 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.288 54.5-179.0 -54.2 141.7 0.4 -13.5 10.6 21 24 A C - 0 0 17 -3,-0.1 5,-0.1 1,-0.1 90,-0.0 -0.992 30.4-168.0-149.2 136.7 -1.1 -10.3 9.2 22 25 A T + 0 0 145 -2,-0.3 2,-0.3 2,-0.0 -1,-0.1 0.444 63.0 97.7-103.6 -1.8 -4.2 -9.5 7.2 23 26 A V S S- 0 0 42 2,-0.0 25,-0.1 25,-0.0 -2,-0.0 -0.637 70.7-117.9 -90.6 145.4 -3.3 -5.9 6.3 24 27 A T S S+ 0 0 95 -2,-0.3 2,-0.1 1,-0.1 25,-0.1 -0.999 91.7 31.1-130.9 131.3 -1.7 -4.9 3.0 25 28 A P S S+ 0 0 25 0, 0.0 2,-0.3 0, 0.0 24,-0.2 0.601 87.1 154.2 -78.5 163.7 0.9 -3.6 2.6 26 29 A C E -A 48 0A 0 22,-1.7 22,-2.4 86,-0.1 2,-0.5 -0.991 36.6-141.1-156.2 151.7 2.8 -5.2 5.6 27 30 A F E -AB 47 111A 11 84,-2.7 84,-2.8 -2,-0.3 2,-0.4 -0.962 22.5-174.0-114.3 128.9 6.3 -6.1 6.7 28 31 A G E +AB 46 110A 0 18,-3.0 18,-2.5 -2,-0.5 2,-0.3 -0.940 6.0 171.2-125.0 148.0 6.8 -9.3 8.5 29 32 A A E -AB 45 109A 1 80,-1.4 80,-2.8 -2,-0.4 2,-0.7 -0.995 31.2-141.3-154.3 149.8 10.0 -10.6 10.2 30 33 A R E - B 0 108A 45 14,-2.6 11,-0.3 -2,-0.3 2,-0.3 -0.948 30.9-157.1-111.6 105.3 11.2 -13.4 12.4 31 34 A L E - B 0 107A 0 76,-3.2 76,-1.9 -2,-0.7 2,-0.6 -0.617 15.9-122.4 -84.0 144.1 13.8 -11.8 14.7 32 35 A V E -CB 39 106A 34 7,-2.3 7,-1.9 -2,-0.3 2,-0.6 -0.778 27.4-157.8 -88.4 125.4 16.4 -13.9 16.3 33 36 A Q E +C 38 0A 23 72,-3.4 2,-0.5 -2,-0.6 5,-0.2 -0.921 21.0 166.7-113.0 115.7 16.2 -13.5 20.1 34 37 A E E > S-C 37 0A 100 3,-2.2 3,-1.5 -2,-0.6 2,-0.2 -0.934 70.1 -48.3-127.0 103.2 19.2 -14.3 22.2 35 38 A G T 3 S- 0 0 42 -2,-0.5 70,-0.0 1,-0.2 40,-0.0 -0.507 120.0 -24.4 69.6-136.0 18.8 -13.0 25.8 36 39 A N T 3 S+ 0 0 76 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.178 119.1 97.3 -95.4 18.6 17.7 -9.4 25.6 37 40 A R E < -C 34 0A 133 -3,-1.5 -3,-2.2 37,-0.1 2,-0.4 -0.891 55.7-160.4-111.7 137.9 19.2 -8.8 22.2 38 41 A L E -C 33 0A 8 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.915 1.6-159.9-117.2 144.7 17.2 -9.0 18.9 39 42 A H E -C 32 0A 82 -7,-1.9 -7,-2.3 -2,-0.4 2,-0.5 -0.984 9.4-144.7-128.8 129.3 18.6 -9.5 15.4 40 43 A Y - 0 0 100 -2,-0.4 2,-0.6 -9,-0.2 -9,-0.1 -0.787 12.4-166.8 -92.2 126.6 16.9 -8.7 12.1 41 44 A L > - 0 0 56 -2,-0.5 3,-2.2 -11,-0.3 -11,-0.3 -0.965 11.9-154.1-115.1 113.3 17.7 -11.1 9.3 42 45 A A G > S+ 0 0 72 -2,-0.6 3,-0.5 1,-0.3 -1,-0.1 0.754 96.0 53.8 -58.4 -27.4 16.6 -9.8 5.9 43 46 A D G 3 S+ 0 0 105 1,-0.2 -1,-0.3 -3,-0.1 -14,-0.0 0.307 103.0 58.6 -92.4 12.2 16.2 -13.3 4.5 44 47 A R G < S+ 0 0 84 -3,-2.2 -14,-2.6 -14,-0.0 2,-0.3 -0.374 104.1 61.3-129.4 46.5 13.9 -14.2 7.4 45 48 A A E < -A 29 0A 20 -3,-0.5 2,-0.3 -16,-0.2 -16,-0.3 -0.946 58.7-173.3-159.0 173.2 11.4 -11.4 6.5 46 49 A G E -A 28 0A 25 -18,-2.5 -18,-3.0 -2,-0.3 2,-0.4 -0.988 16.8-133.0-169.9 164.7 9.1 -10.3 3.8 47 50 A I E -A 27 0A 75 -2,-0.3 2,-0.5 -20,-0.2 82,-0.3 -0.990 9.6-152.9-131.0 138.1 6.8 -7.6 2.5 48 51 A R E S-A 26 0A 18 -22,-2.4 -22,-1.7 -2,-0.4 2,-0.1 -0.943 70.4 -12.6-107.7 130.8 3.3 -8.0 1.0 49 52 A G S S- 0 0 16 -2,-0.5 2,-0.4 -24,-0.2 75,-0.1 -0.407 97.7 -64.7 79.7-155.9 2.4 -5.3 -1.4 50 53 A R - 0 0 145 73,-0.2 2,-0.2 -2,-0.1 -1,-0.1 -0.988 39.2-132.6-138.3 123.6 4.4 -2.0 -1.7 51 54 A F - 0 0 16 -2,-0.4 -2,-0.0 1,-0.1 -25,-0.0 -0.529 32.2-113.5 -73.3 143.3 4.7 0.6 1.0 52 55 A S > - 0 0 42 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.213 31.9-100.5 -68.8 167.6 4.1 4.1 -0.3 53 56 A D H > S+ 0 0 136 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.911 125.4 47.1 -56.5 -42.8 7.0 6.6 -0.3 54 57 A V H > S+ 0 0 87 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.927 115.0 43.8 -65.6 -47.0 5.8 8.1 2.9 55 58 A D H > S+ 0 0 37 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.828 112.3 53.1 -70.3 -30.5 5.2 4.8 4.7 56 59 A A H X S+ 0 0 35 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.914 109.5 49.0 -68.6 -42.3 8.5 3.4 3.5 57 60 A Y H X S+ 0 0 134 -4,-2.0 4,-1.7 -5,-0.3 -2,-0.2 0.921 113.0 47.8 -60.5 -45.3 10.3 6.4 4.9 58 61 A H H X S+ 0 0 49 -4,-2.1 4,-3.1 1,-0.2 -1,-0.2 0.842 107.9 54.5 -66.3 -35.6 8.5 6.0 8.2 59 62 A L H X S+ 0 0 20 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.904 106.9 52.3 -65.8 -38.6 9.3 2.3 8.3 60 63 A D H < S+ 0 0 116 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.902 115.4 40.8 -62.1 -40.4 13.0 3.2 7.9 61 64 A Q H X S+ 0 0 65 -4,-1.7 4,-0.7 1,-0.2 -2,-0.2 0.888 118.7 45.2 -75.0 -40.2 12.7 5.6 10.8 62 65 A A H X S+ 0 0 0 -4,-3.1 4,-3.0 1,-0.2 5,-0.3 0.814 94.9 74.8 -75.6 -33.1 10.5 3.4 13.0 63 66 A F H X S+ 0 0 34 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.904 98.3 44.0 -49.9 -52.7 12.3 0.1 12.6 64 67 A P H > S+ 0 0 67 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.887 115.4 50.4 -61.4 -36.5 15.3 0.9 14.9 65 68 A L H X S+ 0 0 78 -4,-0.7 4,-2.3 2,-0.2 -2,-0.2 0.925 111.1 47.8 -65.8 -45.0 12.9 2.4 17.5 66 69 A L H X S+ 0 0 4 -4,-3.0 4,-2.6 2,-0.2 5,-0.2 0.911 110.9 51.8 -62.4 -43.0 10.7 -0.6 17.4 67 70 A X H X S+ 0 0 24 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 0.924 110.4 47.6 -60.0 -46.5 13.7 -3.0 17.8 68 71 A K H X S+ 0 0 136 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.890 112.2 50.4 -63.1 -39.2 15.0 -1.1 20.8 69 72 A Q H X S+ 0 0 71 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.915 109.2 50.3 -66.0 -41.5 11.5 -1.1 22.4 70 73 A L H X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.863 108.7 52.7 -65.5 -34.0 11.1 -4.8 21.9 71 74 A E H X S+ 0 0 57 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.908 108.9 49.3 -67.8 -39.7 14.5 -5.4 23.5 72 75 A L H X S+ 0 0 122 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.859 108.8 53.7 -65.8 -33.7 13.5 -3.4 26.5 73 76 A X H X>S+ 0 0 31 -4,-1.9 6,-2.1 2,-0.2 4,-1.2 0.787 107.4 50.4 -71.5 -27.2 10.3 -5.4 26.7 74 77 A L H <5S+ 0 0 14 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.905 111.9 48.5 -72.5 -43.0 12.3 -8.6 26.7 75 78 A T H <5S+ 0 0 82 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.874 117.7 40.4 -63.6 -40.0 14.5 -7.2 29.5 76 79 A G H <5S- 0 0 70 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.652 112.9-114.8 -85.4 -18.2 11.4 -6.1 31.5 77 80 A G T <5S+ 0 0 40 -4,-1.2 -3,-0.2 2,-0.3 -4,-0.1 0.396 83.4 116.2 103.1 -5.7 9.3 -9.2 30.9 78 81 A E S - 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