==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER MERCURY DETOXIFICATION 07-MAR-97 1AFJ . COMPND 2 MOLECULE: MERP; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR R.A.STEELE,S.J.OPELLA . 72 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3998.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 54 75.0 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 . 18 25.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 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 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 4.2 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 2 0 0 0 0 0 0 0 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 1 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 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 1 A A 0 0 66 0, 0.0 49,-0.8 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 55.6 -16.8 1.4 0.6 2 2 A T + 0 0 102 46,-0.4 2,-0.3 47,-0.2 46,-0.3 -0.665 360.0 161.9-158.9 92.9 -14.3 2.7 -1.8 3 3 A Q E -A 47 0A 95 44,-0.9 44,-1.8 -2,-0.2 2,-0.4 -0.810 22.4-156.3-118.4 161.3 -11.4 4.8 -0.4 4 4 A T E +A 46 0A 74 -2,-0.3 2,-0.3 42,-0.2 42,-0.2 -0.975 21.5 161.5-137.7 122.6 -8.0 5.8 -1.8 5 5 A V E -A 45 0A 5 40,-1.9 40,-2.3 -2,-0.4 2,-0.2 -0.820 33.1-115.4-133.0 174.9 -5.0 6.8 0.4 6 6 A T E -A 44 0A 31 -2,-0.3 65,-2.0 38,-0.2 2,-0.4 -0.685 26.5-144.3-107.3 163.7 -1.2 7.1 0.2 7 7 A L E -AB 43 70A 0 36,-0.6 36,-1.4 -2,-0.2 2,-0.7 -0.984 9.4-154.1-135.4 143.7 1.3 5.0 2.1 8 8 A A E +AB 42 69A 11 61,-1.2 61,-1.0 -2,-0.4 34,-0.2 -0.871 19.8 171.2-114.2 99.3 4.7 5.6 3.7 9 9 A V > + 0 0 0 32,-0.9 3,-1.1 -2,-0.7 59,-0.2 -0.653 9.2 166.0-112.3 80.1 6.8 2.4 3.8 10 10 A P T 3 + 0 0 70 0, 0.0 -1,-0.1 0, 0.0 58,-0.1 0.498 48.9 108.8 -68.5 -1.9 10.3 3.3 4.9 11 11 A G T 3 S- 0 0 44 56,-0.2 2,-0.2 55,-0.1 57,-0.1 0.809 95.2 -5.1 -47.4 -26.5 10.9 -0.4 5.5 12 12 A M < - 0 0 18 -3,-1.1 54,-0.0 54,-0.1 53,-0.0 -0.770 57.7-153.6-149.0-165.2 13.1 -0.3 2.4 13 13 A T + 0 0 87 -2,-0.2 2,-0.3 27,-0.1 26,-0.2 -0.072 54.4 76.4-179.8 67.6 14.2 2.1 -0.4 14 14 A C S >S- 0 0 54 24,-0.0 2,-2.3 0, 0.0 5,-0.5 -0.970 89.9 -68.4-166.2 177.3 15.4 0.6 -3.7 15 15 A A T 5S+ 0 0 72 -2,-0.3 23,-0.0 1,-0.2 0, 0.0 -0.450 121.1 38.2 -78.7 74.7 14.1 -1.0 -6.9 16 16 A A T 5S+ 0 0 51 -2,-2.3 4,-0.3 0, 0.0 -1,-0.2 0.105 112.1 40.8 179.1 -50.1 12.8 -4.2 -5.3 17 17 A C T >5S+ 0 0 34 -3,-0.3 4,-1.0 2,-0.2 -2,-0.1 0.895 113.0 48.2 -89.8 -42.6 11.2 -3.8 -1.9 18 18 A P H >>5S+ 0 0 1 0, 0.0 3,-1.1 0, 0.0 4,-0.9 0.937 111.3 52.5 -65.2 -41.2 9.1 -0.6 -2.3 19 19 A I H 3> S+ 0 0 37 -4,-0.3 4,-1.5 1,-0.3 -1,-0.3 0.847 93.2 62.3 -67.0 -28.0 6.8 -5.1 -3.5 21 21 A V H X S+ 0 0 0 -4,-1.5 4,-0.7 2,-0.2 3,-0.7 0.979 107.9 41.7 -70.9 -56.1 1.0 -5.9 -1.3 25 25 A L H 3X S+ 0 0 0 -4,-2.3 4,-0.5 1,-0.3 3,-0.4 0.862 114.5 54.5 -61.5 -30.7 -1.9 -3.4 -1.8 26 26 A S H 3< S+ 0 0 78 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.804 118.2 34.9 -72.8 -25.4 -2.7 -5.3 -5.0 27 27 A K H << S+ 0 0 100 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.313 91.8 98.0-108.1 7.1 -2.9 -8.5 -2.9 28 28 A V H < S- 0 0 21 -4,-0.7 -2,-0.1 -3,-0.4 -3,-0.1 0.959 96.7-100.6 -61.8 -48.9 -4.3 -6.9 0.2 29 29 A E S < S+ 0 0 114 -4,-0.5 23,-0.2 -3,-0.1 -1,-0.1 -0.431 100.1 24.6 165.5 -84.8 -7.9 -7.9 -0.5 30 30 A G S S+ 0 0 11 21,-0.2 18,-0.8 18,-0.1 22,-0.2 0.404 78.0 147.2 -91.8 4.7 -10.4 -5.4 -2.0 31 31 A V E -C 47 0A 27 -6,-0.3 16,-0.3 16,-0.2 3,-0.1 -0.091 23.3-178.9 -41.0 129.4 -7.7 -3.2 -3.6 32 32 A S E + 0 0 79 14,-1.9 2,-0.3 1,-0.4 15,-0.2 0.583 66.2 5.3-109.4 -16.5 -9.2 -1.9 -6.9 33 33 A K E -C 46 0A 115 13,-1.7 13,-1.7 -8,-0.1 -1,-0.4 -0.991 61.4-166.5-161.9 156.0 -6.1 0.0 -8.0 34 34 A V E +C 45 0A 14 -2,-0.3 11,-0.2 11,-0.2 2,-0.2 -0.998 13.6 164.5-150.6 145.5 -2.5 0.6 -7.0 35 35 A D E +C 44 0A 100 9,-1.6 9,-1.8 -2,-0.3 2,-0.1 -0.612 19.1 156.0-162.3 93.0 0.3 3.0 -7.8 36 36 A V E -C 43 0A 30 7,-0.3 2,-0.4 -2,-0.2 7,-0.3 -0.308 37.3-115.8-108.4-164.1 3.4 3.3 -5.6 37 37 A G E > -C 42 0A 12 5,-1.1 5,-1.5 1,-0.2 -16,-0.1 -0.960 17.6-143.1-141.0 118.9 7.0 4.4 -6.0 38 38 A F T > 5S+ 0 0 108 -2,-0.4 3,-1.3 1,-0.2 4,-0.3 0.819 93.3 12.5 -47.5-117.2 10.0 2.0 -5.6 39 39 A E T 3 5S+ 0 0 110 1,-0.3 -1,-0.2 -26,-0.2 -24,-0.1 0.773 122.8 70.0 -35.4 -28.0 13.0 3.7 -4.0 40 40 A K T 3 5S- 0 0 138 2,-0.1 -1,-0.3 1,-0.1 -2,-0.2 0.072 95.5-144.9 -83.2 30.6 10.6 6.5 -3.1 41 41 A R T < 5 + 0 0 93 -3,-1.3 -32,-0.9 -33,-0.1 2,-0.4 0.610 53.4 129.7 6.1 68.3 8.8 4.1 -0.6 42 42 A E E < -AC 8 37A 83 -5,-1.5 -5,-1.1 -4,-0.3 2,-0.6 -0.879 36.4-173.3-145.8 112.7 5.4 5.6 -1.4 43 43 A A E -AC 7 36A 0 -36,-1.4 -36,-0.6 -2,-0.4 2,-0.6 -0.891 2.1-173.0-110.7 120.7 2.3 3.5 -2.2 44 44 A V E +AC 6 35A 54 -9,-1.8 -9,-1.6 -2,-0.6 2,-0.4 -0.910 20.8 169.7-108.5 115.7 -0.9 5.3 -3.3 45 45 A V E -AC 5 34A 0 -40,-2.3 -40,-1.9 -2,-0.6 2,-0.3 -0.948 25.5-153.9-132.0 154.1 -3.8 2.8 -3.6 46 46 A T E +AC 4 33A 38 -13,-1.7 -14,-1.9 -2,-0.4 -13,-1.7 -0.803 28.4 147.3-115.3 158.2 -7.6 2.7 -4.1 47 47 A F E -AC 3 31A 0 -44,-1.8 -44,-0.9 -16,-0.3 2,-0.7 -0.985 50.3 -83.1-171.9-177.7 -9.9 -0.0 -2.9 48 48 A D >> - 0 0 49 -18,-0.8 3,-2.1 -2,-0.3 4,-1.7 -0.896 25.7-153.8-107.3 110.6 -13.3 -1.0 -1.7 49 49 A D T 34 S+ 0 0 71 -2,-0.7 -47,-0.2 1,-0.3 -1,-0.1 0.699 86.7 83.1 -58.2 -13.0 -13.5 -0.5 2.1 50 50 A T T 34 S+ 0 0 102 -49,-0.8 -1,-0.3 1,-0.2 -48,-0.1 0.866 116.3 7.8 -60.4 -32.3 -16.2 -3.3 2.0 51 51 A K T <4 S+ 0 0 130 -3,-2.1 2,-0.2 -50,-0.2 -21,-0.2 0.416 139.3 25.5-127.0 -3.7 -13.4 -5.9 2.0 52 52 A A < - 0 0 1 -4,-1.7 2,-0.3 -23,-0.2 3,-0.1 -0.734 60.0-167.5-142.7-168.0 -10.3 -3.7 2.7 53 53 A S >> - 0 0 25 -2,-0.2 4,-2.1 1,-0.1 3,-0.6 -0.918 47.0 -88.4 179.4 154.8 -9.3 -0.4 4.2 54 54 A V H 3> S+ 0 0 27 1,-0.3 4,-2.0 -2,-0.3 5,-0.3 0.869 129.5 54.6 -43.6 -35.5 -6.5 2.1 4.5 55 55 A Q H 3> S+ 0 0 130 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.955 105.4 50.1 -65.8 -46.4 -5.4 -0.0 7.4 56 56 A K H <> S+ 0 0 88 -3,-0.6 4,-1.5 2,-0.2 -1,-0.2 0.810 107.7 56.8 -63.1 -25.4 -5.4 -3.2 5.3 57 57 A L H >X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 3,-0.6 0.987 110.5 40.0 -69.9 -55.6 -3.3 -1.3 2.7 58 58 A T H 3X S+ 0 0 17 -4,-2.0 4,-1.8 1,-0.3 10,-0.6 0.786 116.2 55.1 -62.9 -22.4 -0.5 -0.4 5.2 59 59 A K H 3X S+ 0 0 131 -4,-1.8 4,-1.2 -5,-0.3 -1,-0.3 0.801 101.5 56.8 -81.4 -27.2 -1.0 -3.9 6.5 60 60 A A H S+ 0 0 0 -4,-1.8 5,-2.2 2,-0.2 4,-1.2 0.914 115.1 55.8 -75.3 -38.0 3.0 -3.9 2.7 62 62 A A H <5S+ 0 0 41 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.823 109.7 48.8 -61.5 -24.3 3.6 -4.4 6.4 63 63 A D H <5S+ 0 0 103 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.759 102.4 59.9 -86.2 -23.8 2.9 -8.0 5.6 64 64 A A H <5S- 0 0 28 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.721 132.4 -90.9 -74.9 -16.9 5.2 -8.0 2.6 65 65 A G T <5S+ 0 0 46 -4,-1.2 -3,-0.2 -5,-0.1 -2,-0.1 0.646 99.1 107.6 114.1 27.6 8.0 -7.1 5.1 66 66 A Y < - 0 0 41 -5,-2.2 2,-0.7 -8,-0.1 -3,-0.2 -0.659 58.7-150.0-138.0 82.6 7.8 -3.3 5.0 67 67 A P + 0 0 96 0, 0.0 -56,-0.2 0, 0.0 2,-0.1 -0.289 38.7 160.1 -52.9 97.2 6.3 -1.8 8.1 68 68 A S - 0 0 21 -2,-0.7 -59,-0.3 -10,-0.6 2,-0.2 -0.265 28.2-139.7-108.5-161.7 4.8 1.3 6.5 69 69 A S E -B 8 0A 70 -61,-1.0 -61,-1.2 -2,-0.1 2,-0.3 -0.774 14.9-115.0-146.3-170.3 2.1 3.8 7.4 70 70 A V E +B 7 0A 45 -63,-0.3 -63,-0.2 -2,-0.2 -15,-0.0 -0.976 23.5 171.3-139.0 153.3 -0.8 5.7 5.8 71 71 A K 0 0 107 -65,-2.0 -64,-0.1 -2,-0.3 -1,-0.0 -0.251 360.0 360.0-157.9 61.7 -1.6 9.4 5.0 72 72 A Q 0 0 185 -66,-0.2 -67,-0.2 -67,-0.1 -2,-0.0 0.029 360.0 360.0 -39.0 360.0 -4.7 9.8 2.7