==== 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 1AFI . 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) . 4136.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 48 66.7 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 . 4 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.8 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 1 1 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 67 0, 0.0 49,-0.7 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0-168.0 16.7 3.4 -0.2 2 2 A T + 0 0 99 46,-0.3 2,-0.3 47,-0.1 46,-0.3 -0.680 360.0 145.5-152.6 88.8 13.8 4.6 2.0 3 3 A Q E -A 47 0A 127 44,-1.0 44,-1.6 -2,-0.2 2,-0.4 -0.842 34.0-141.2-126.9 165.9 10.9 6.2 0.1 4 4 A T E -A 46 0A 64 -2,-0.3 42,-0.3 42,-0.3 2,-0.3 -0.986 17.6-179.1-130.4 134.3 7.1 6.3 0.5 5 5 A V E -A 45 0A 8 40,-1.7 40,-2.5 -2,-0.4 2,-0.3 -0.772 25.1-118.8-122.6 171.4 4.5 6.2 -2.3 6 6 A T E -A 44 0A 33 -2,-0.3 65,-2.2 38,-0.2 66,-0.4 -0.740 27.0-151.4-107.0 158.6 0.7 6.4 -2.3 7 7 A L E -AB 43 70A 0 36,-1.2 36,-1.0 -2,-0.3 2,-0.8 -0.934 12.7-131.4-132.1 156.3 -1.5 3.6 -3.6 8 8 A A E +AB 42 69A 32 61,-1.4 61,-0.7 -2,-0.3 34,-0.3 -0.843 28.6 168.6-109.2 101.7 -4.9 3.3 -5.2 9 9 A V > + 0 0 2 32,-1.7 2,-1.1 -2,-0.8 3,-0.8 -0.777 7.4 179.4-113.9 87.8 -7.0 0.6 -3.5 10 10 A P T 3 + 0 0 71 0, 0.0 -1,-0.1 0, 0.0 32,-0.1 -0.105 48.3 113.2 -78.1 39.9 -10.6 1.0 -4.8 11 11 A G T 3 - 0 0 20 -2,-1.1 6,-0.0 30,-0.1 30,-0.0 0.827 48.0-175.2 -81.4 -28.6 -11.9 -2.0 -2.7 12 12 A M < + 0 0 123 -3,-0.8 54,-0.0 1,-0.2 26,-0.0 0.882 12.5 167.2 33.1 62.1 -14.0 0.3 -0.6 13 13 A T - 0 0 64 1,-0.0 -1,-0.2 0, 0.0 -2,-0.0 0.324 58.7 -99.6 -85.3 11.6 -15.0 -2.6 1.7 14 14 A C S S- 0 0 112 1,-0.1 -1,-0.0 2,-0.0 -2,-0.0 0.938 95.8 -12.5 70.3 90.1 -16.4 -0.0 4.2 15 15 A A S S+ 0 0 80 1,-0.1 -1,-0.1 4,-0.0 -3,-0.0 0.817 131.1 78.5 59.4 27.0 -13.8 0.5 6.9 16 16 A A S >> S+ 0 0 30 3,-0.1 4,-2.5 2,-0.0 3,-1.1 0.589 73.6 63.8-131.4 -40.7 -12.0 -2.6 5.6 17 17 A C H 3> S+ 0 0 1 1,-0.3 4,-2.0 2,-0.2 5,-0.3 0.934 107.5 46.0 -53.6 -48.9 -10.1 -1.6 2.4 18 18 A P H 34 S+ 0 0 15 0, 0.0 4,-0.5 0, 0.0 -1,-0.3 0.588 114.1 50.4 -72.4 -10.4 -7.8 0.8 4.5 19 19 A I H <> S+ 0 0 111 -3,-1.1 4,-1.6 3,-0.1 -2,-0.2 0.876 114.8 38.2 -93.1 -45.8 -7.3 -1.9 7.2 20 20 A T H X S+ 0 0 39 -4,-2.5 4,-1.2 2,-0.2 -3,-0.2 0.871 119.6 48.2 -73.4 -36.8 -6.3 -4.9 5.0 21 21 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.4 3,-0.4 0.964 107.4 55.2 -70.3 -47.8 -4.2 -2.7 2.7 22 22 A K H > S+ 0 0 80 -4,-0.5 4,-1.7 -5,-0.3 -2,-0.2 0.942 113.2 41.3 -49.9 -51.6 -2.4 -0.9 5.5 23 23 A K H X S+ 0 0 99 -4,-1.6 4,-0.9 1,-0.2 -1,-0.3 0.777 109.1 63.4 -70.5 -21.9 -1.2 -4.2 6.9 24 24 A A H < S+ 0 0 0 -4,-1.2 3,-0.5 -3,-0.4 4,-0.5 0.978 110.6 33.9 -66.9 -54.4 -0.5 -5.6 3.4 25 25 A L H X S+ 0 0 0 -4,-2.1 4,-0.5 1,-0.2 3,-0.4 0.853 114.6 59.7 -70.7 -31.1 2.2 -3.0 2.6 26 26 A S H < S+ 0 0 50 -4,-1.7 -1,-0.2 -5,-0.4 -2,-0.2 0.769 118.8 30.9 -68.8 -20.5 3.4 -3.0 6.2 27 27 A K T < S+ 0 0 121 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.336 88.9 106.3-116.3 4.9 4.0 -6.7 5.8 28 28 A V T 4 S- 0 0 20 -4,-0.5 -2,-0.1 -3,-0.4 -3,-0.1 0.938 98.0 -87.5 -51.0 -50.0 4.9 -6.7 2.1 29 29 A E S < S+ 0 0 126 -4,-0.5 23,-0.2 -3,-0.0 -1,-0.1 -0.232 107.3 18.7 175.4 -77.4 8.7 -7.2 2.9 30 30 A G S S+ 0 0 13 21,-0.3 18,-0.8 18,-0.1 22,-0.2 0.417 83.3 139.6 -99.9 2.4 11.0 -4.2 3.5 31 31 A V E -C 47 0A 21 -6,-0.2 16,-0.3 16,-0.2 3,-0.1 -0.074 34.0-169.6 -44.8 144.5 8.2 -1.8 4.3 32 32 A S E - 0 0 65 14,-2.0 2,-0.3 1,-0.4 15,-0.2 0.545 67.8 -9.7-113.3 -16.3 9.0 0.5 7.2 33 33 A K E -C 46 0A 116 13,-1.7 13,-1.4 -8,-0.1 -1,-0.4 -0.985 60.0-165.3-170.2 167.8 5.6 2.0 7.7 34 34 A V E +C 45 0A 3 -2,-0.3 2,-0.3 11,-0.3 11,-0.3 -0.983 7.8 170.3-157.9 167.4 2.1 2.2 6.0 35 35 A D E -C 44 0A 67 9,-1.2 9,-0.6 -2,-0.3 2,-0.3 -0.973 15.2-140.6-167.7 178.5 -1.2 4.1 6.2 36 36 A V E -C 43 0A 54 7,-0.3 2,-0.3 -2,-0.3 7,-0.2 -0.972 3.2-158.8-150.1 165.4 -4.6 4.7 4.4 37 37 A G E > > -C 42 0A 26 5,-2.0 5,-1.7 -2,-0.3 3,-1.5 -0.824 6.9-166.2-151.3 106.9 -7.1 7.4 3.4 38 38 A F T 3 5S+ 0 0 69 -2,-0.3 3,-0.4 1,-0.3 -1,-0.1 0.638 79.6 88.0 -70.0 -8.2 -10.7 6.6 2.6 39 39 A E T 3 5S+ 0 0 159 1,-0.2 -1,-0.3 3,-0.1 -2,-0.0 0.815 117.3 2.9 -60.3 -24.0 -10.9 10.2 1.2 40 40 A K T < 5S- 0 0 132 -3,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.049 103.0-107.0-150.3 30.7 -9.8 8.6 -2.1 41 41 A R T 5S+ 0 0 105 -3,-0.4 -32,-1.7 1,-0.2 2,-0.3 0.922 76.5 134.0 40.6 58.9 -9.5 4.8 -1.4 42 42 A E E < -AC 8 37A 39 -5,-1.7 -5,-2.0 -34,-0.3 2,-0.5 -0.983 47.1-146.4-136.9 149.5 -5.7 5.0 -1.4 43 43 A A E -AC 7 36A 0 -36,-1.0 -36,-1.2 -2,-0.3 2,-0.5 -0.946 9.9-153.8-117.9 132.2 -3.0 3.6 0.9 44 44 A V E +AC 6 35A 44 -9,-0.6 -9,-1.2 -2,-0.5 2,-0.4 -0.872 18.2 179.8-106.8 130.6 0.3 5.4 1.6 45 45 A V E -AC 5 34A 1 -40,-2.5 -40,-1.7 -2,-0.5 2,-0.3 -0.974 19.1-154.3-133.3 147.5 3.4 3.4 2.6 46 46 A T E +AC 4 33A 42 -13,-1.4 -14,-2.0 -2,-0.4 -13,-1.7 -0.791 32.4 142.6-109.7 154.2 7.0 4.1 3.5 47 47 A F E -AC 3 31A 6 -44,-1.6 -44,-1.0 -16,-0.3 2,-0.7 -0.989 52.2 -82.2-172.1-177.2 9.7 1.5 3.0 48 48 A D >> - 0 0 49 -18,-0.8 3,-2.0 -2,-0.3 4,-1.7 -0.902 25.4-153.8-107.2 114.4 13.3 0.6 2.0 49 49 A D T 34 S+ 0 0 88 -2,-0.7 -47,-0.1 1,-0.3 -1,-0.1 0.655 89.8 76.5 -63.0 -9.4 13.7 0.3 -1.8 50 50 A T T 34 S+ 0 0 104 -49,-0.7 -1,-0.3 1,-0.2 3,-0.1 0.770 115.8 14.4 -72.9 -22.5 16.6 -2.1 -1.0 51 51 A K T <4 S+ 0 0 138 -3,-2.0 -21,-0.3 -50,-0.2 2,-0.2 0.444 137.1 8.2-128.1 -7.2 14.1 -4.9 -0.2 52 52 A A < + 0 0 7 -4,-1.7 2,-0.3 -22,-0.2 -1,-0.1 -0.836 56.3 177.7-154.4-167.6 10.8 -3.5 -1.6 53 53 A S >> - 0 0 34 -2,-0.2 4,-2.1 1,-0.1 3,-1.2 -0.949 57.3 -60.5 170.8 171.9 9.2 -0.7 -3.7 54 54 A V H 3> S+ 0 0 30 -2,-0.3 4,-2.4 1,-0.3 5,-0.5 0.895 128.9 60.5 -40.7 -47.5 5.9 0.6 -5.1 55 55 A Q H 3> S+ 0 0 115 1,-0.3 4,-1.3 2,-0.2 -1,-0.3 0.933 109.9 40.7 -49.0 -48.4 5.7 -2.7 -7.1 56 56 A K H <> S+ 0 0 60 -3,-1.2 4,-1.6 2,-0.2 -1,-0.3 0.808 112.5 56.6 -73.7 -26.6 5.6 -4.7 -3.8 57 57 A L H >X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 3,-0.8 0.994 110.7 40.8 -68.4 -58.2 3.3 -2.1 -2.1 58 58 A T H 3X S+ 0 0 25 -4,-2.4 4,-1.6 1,-0.3 10,-0.4 0.844 115.0 55.7 -57.8 -29.2 0.5 -2.3 -4.6 59 59 A K H 3X S+ 0 0 112 -4,-1.3 4,-1.9 -5,-0.5 -1,-0.3 0.836 104.4 53.2 -73.7 -29.4 1.2 -6.1 -4.6 60 60 A A H S+ 0 0 0 -4,-2.1 5,-1.6 1,-0.2 4,-1.3 0.844 114.4 60.3 -69.7 -26.6 -2.7 -4.5 -0.9 62 62 A A H <5S+ 0 0 42 -4,-1.6 -1,-0.2 -5,-0.4 -2,-0.2 0.897 109.3 40.3 -66.7 -36.6 -3.3 -6.4 -4.1 63 63 A D H <5S+ 0 0 133 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.615 105.7 67.9 -86.6 -9.9 -2.9 -9.7 -2.1 64 64 A A H <5S- 0 0 24 -4,-1.0 -2,-0.2 2,-0.2 -1,-0.2 0.831 130.9 -83.8 -76.9 -29.3 -4.9 -8.1 0.7 65 65 A G T <5S+ 0 0 49 -4,-1.3 -3,-0.2 1,-0.2 -2,-0.1 0.540 97.3 97.1 135.0 25.2 -8.0 -8.2 -1.5 66 66 A Y < - 0 0 18 -5,-1.6 2,-1.3 -8,-0.1 -1,-0.2 -0.906 66.6-132.4-146.0 120.9 -7.9 -5.1 -3.7 67 67 A P + 0 0 112 0, 0.0 2,-0.1 0, 0.0 -5,-0.1 -0.484 51.9 166.2 -65.7 95.5 -6.7 -4.6 -7.3 68 68 A S - 0 0 15 -2,-1.3 -59,-0.2 -10,-0.4 2,-0.2 -0.432 24.6-163.6-108.5-173.7 -4.7 -1.4 -6.5 69 69 A S E -B 8 0A 74 -61,-0.7 -61,-1.4 -2,-0.1 2,-0.3 -0.715 20.2-107.2-148.8-162.6 -2.0 0.7 -8.2 70 70 A V E -B 7 0A 48 -63,-0.3 -63,-0.2 -2,-0.2 -15,-0.0 -0.965 5.3-153.8-141.0 158.9 0.5 3.4 -7.2 71 71 A K 0 0 99 -65,-2.2 -64,-0.1 -2,-0.3 -1,-0.1 0.185 360.0 360.0-116.3 17.5 1.1 7.1 -7.6 72 72 A Q 0 0 197 -66,-0.4 -68,-0.1 -67,-0.0 -65,-0.1 0.358 360.0 360.0 55.8 360.0 4.8 7.1 -7.3