==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-APR-09 2KHE . COMPND 2 MOLECULE: TOXIN-LIKE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR S.SUZUKI,M.KAWAZOE,T.KAMINISHI,C.TAKEMOTO,Y.MUTO,M.SHIROUZU, . 89 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6742.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 22.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.1 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 . 1 1.1 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 . 11 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 21.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 3.4 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 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 0 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 M 0 0 214 0, 0.0 2,-0.3 0, 0.0 38,-0.0 0.000 360.0 360.0 360.0 140.3 -18.2 2.3 4.8 2 2 A G - 0 0 53 72,-0.0 33,-0.1 36,-0.0 34,-0.1 -0.873 360.0-122.6-163.7 126.7 -14.8 1.0 3.5 3 3 A Y - 0 0 51 34,-0.4 72,-0.2 31,-0.3 2,-0.2 -0.130 40.7 -96.0 -63.1 163.6 -12.6 1.7 0.6 4 4 A R E -a 75 0A 138 70,-2.0 72,-2.7 69,-0.3 2,-0.6 -0.520 27.2-138.2 -83.3 150.9 -11.6 -1.0 -1.9 5 5 A I E +a 76 0A 32 -2,-0.2 2,-0.3 70,-0.2 72,-0.2 -0.894 32.2 164.0-114.8 103.6 -8.3 -2.9 -1.6 6 6 A E E -a 77 0A 75 70,-2.8 72,-2.5 -2,-0.6 2,-0.4 -0.807 21.7-153.7-117.0 158.6 -6.5 -3.5 -4.9 7 7 A F E -a 78 0A 24 -2,-0.3 72,-0.1 70,-0.3 70,-0.1 -0.983 19.0-124.4-137.0 124.4 -3.0 -4.6 -5.7 8 8 A D > - 0 0 37 70,-2.3 4,-2.1 -2,-0.4 5,-0.2 -0.095 29.6-109.5 -59.6 161.8 -1.1 -3.8 -8.9 9 9 A P T 4 S+ 0 0 104 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.600 119.2 47.6 -69.7 -11.0 0.4 -6.7 -11.0 10 10 A R T > S+ 0 0 200 68,-0.2 4,-2.0 69,-0.1 3,-0.4 0.845 111.3 45.4 -96.0 -45.8 3.9 -5.5 -9.9 11 11 A A H > S+ 0 0 0 67,-0.3 4,-2.9 68,-0.3 5,-0.4 0.926 100.0 69.0 -64.4 -46.4 3.3 -5.1 -6.1 12 12 A E H X S+ 0 0 81 -4,-2.1 4,-2.2 1,-0.3 -1,-0.2 0.849 110.3 36.1 -39.4 -44.1 1.5 -8.4 -5.8 13 13 A K H > S+ 0 0 162 -3,-0.4 4,-2.3 -4,-0.3 -1,-0.3 0.909 112.7 56.5 -78.0 -45.3 4.9 -10.0 -6.5 14 14 A E H < S+ 0 0 96 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.769 117.0 39.1 -57.7 -25.4 7.0 -7.5 -4.6 15 15 A L H >< S+ 0 0 0 -4,-2.9 3,-2.0 2,-0.2 -2,-0.2 0.896 110.8 53.9 -90.0 -50.3 4.9 -8.3 -1.6 16 16 A E H 3< S+ 0 0 110 -4,-2.2 -2,-0.2 -5,-0.4 -3,-0.2 0.816 101.4 63.7 -54.4 -31.4 4.5 -12.0 -2.0 17 17 A K T 3< S+ 0 0 147 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.779 91.0 85.9 -64.4 -26.6 8.3 -12.2 -2.2 18 18 A L S < S- 0 0 31 -3,-2.0 -3,-0.1 -5,-0.2 5,-0.1 -0.122 99.4 -66.3 -69.0 171.0 8.4 -10.9 1.4 19 19 A D > - 0 0 82 1,-0.1 4,-1.8 4,-0.1 -1,-0.1 0.000 44.5-117.2 -52.9 164.3 8.2 -13.1 4.5 20 20 A R H > S+ 0 0 202 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.955 114.1 42.2 -71.3 -52.4 4.9 -15.0 5.1 21 21 A E H > S+ 0 0 155 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.877 115.3 52.0 -62.3 -38.7 4.1 -13.3 8.5 22 22 A V H > S+ 0 0 21 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.907 109.7 48.6 -64.7 -43.1 5.1 -9.9 7.0 23 23 A A H X S+ 0 0 9 -4,-1.8 4,-2.4 1,-0.2 5,-0.3 0.943 112.2 47.2 -62.5 -49.9 2.9 -10.3 4.0 24 24 A R H X S+ 0 0 157 -4,-2.4 4,-2.3 1,-0.2 5,-0.3 0.853 109.4 56.1 -60.7 -35.4 -0.1 -11.3 6.1 25 25 A R H X S+ 0 0 165 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.905 110.5 43.8 -63.9 -42.9 0.5 -8.4 8.4 26 26 A I H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 5,-0.3 0.981 114.3 46.7 -66.4 -59.0 0.4 -5.9 5.5 27 27 A L H X S+ 0 0 53 -4,-2.4 4,-2.0 1,-0.2 3,-0.2 0.905 118.6 43.5 -49.7 -47.0 -2.6 -7.3 3.8 28 28 A R H X S+ 0 0 128 -4,-2.3 4,-2.4 -5,-0.3 5,-0.4 0.932 106.5 59.7 -65.8 -47.2 -4.5 -7.5 7.1 29 29 A F H X>S+ 0 0 34 -4,-2.6 5,-1.5 -5,-0.3 4,-1.0 0.814 113.8 39.6 -51.0 -32.0 -3.3 -4.1 8.3 30 30 A L H <>S+ 0 0 2 -4,-1.8 5,-1.3 -3,-0.2 -1,-0.3 0.802 119.1 44.7 -87.5 -33.4 -5.0 -2.7 5.2 31 31 A R H <5S+ 0 0 172 -4,-2.0 -2,-0.2 -5,-0.3 -3,-0.2 0.528 127.6 31.3 -86.9 -7.4 -8.1 -5.0 5.4 32 32 A E H X5S+ 0 0 89 -4,-2.4 4,-1.3 -5,-0.2 -3,-0.2 0.765 130.8 24.2-111.4 -63.4 -8.3 -4.3 9.2 33 33 A R H >X5S+ 0 0 136 -4,-1.0 4,-3.0 -5,-0.4 3,-0.6 0.998 133.1 33.1 -68.8 -72.3 -7.0 -0.8 10.0 34 34 A V H 34 - C 0 63A 6 3,-2.1 3,-1.5 -2,-0.5 2,-1.4 -0.734 57.9 -85.0-129.2 83.7 3.9 -0.8 8.6 61 61 A G T 3 S- 0 0 65 -2,-0.4 -1,-0.0 1,-0.3 3,-0.0 -0.343 115.4 -7.6 58.0 -89.6 6.4 -1.2 11.4 62 62 A D T 3 S+ 0 0 105 -2,-1.4 22,-1.1 -3,-0.1 2,-0.4 -0.050 121.3 87.2-126.9 30.0 9.5 -1.5 9.2 63 63 A Y E < -CD 60 83A 52 -3,-1.5 -3,-2.1 20,-0.3 2,-0.5 -0.996 61.5-146.8-135.6 132.2 7.9 -1.7 5.8 64 64 A R E -CD 59 82A 62 18,-1.9 18,-2.2 -2,-0.4 2,-0.6 -0.857 11.8-164.8-101.3 125.0 6.8 1.1 3.4 65 65 A L E -CD 58 81A 1 -7,-2.1 -7,-3.0 -2,-0.5 2,-0.9 -0.934 5.2-157.8-113.3 117.1 3.8 0.6 1.2 66 66 A I E +CD 57 80A 13 14,-2.8 13,-2.9 -2,-0.6 14,-2.0 -0.803 26.5 162.8 -96.4 102.5 3.2 2.9 -1.7 67 67 A C E -CD 56 78A 0 -11,-2.4 -11,-2.1 -2,-0.9 2,-0.5 -0.699 33.1-127.0-114.8 167.9 -0.5 2.9 -2.6 68 68 A H E - D 0 77A 49 9,-2.6 9,-2.0 -2,-0.2 2,-0.4 -0.968 15.6-146.3-121.4 122.6 -2.8 5.2 -4.7 69 69 A I E - D 0 76A 19 -2,-0.5 2,-0.6 7,-0.2 7,-0.2 -0.731 8.4-163.9 -89.3 129.6 -6.0 6.6 -3.3 70 70 A Q E > > - D 0 75A 80 5,-1.8 5,-1.6 -2,-0.4 3,-0.7 -0.852 10.5-178.1-116.8 95.6 -8.9 7.1 -5.8 71 71 A D G > 5S+ 0 0 99 -2,-0.6 3,-0.9 1,-0.2 -1,-0.2 0.867 79.2 71.8 -57.4 -38.0 -11.6 9.3 -4.4 72 72 A R G 3 5S+ 0 0 229 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.900 126.0 4.8 -43.8 -51.5 -13.6 8.8 -7.6 73 73 A E G < 5S- 0 0 131 -3,-0.7 -69,-0.3 2,-0.1 -1,-0.3 -0.012 99.8-118.5-125.3 27.1 -14.3 5.2 -6.6 74 74 A A T < 5 + 0 0 29 -3,-0.9 -70,-2.0 -4,-0.4 2,-0.4 0.853 63.0 152.9 34.2 53.6 -12.8 5.3 -3.1 75 75 A T E < -aD 4 70A 9 -5,-1.6 -5,-1.8 -72,-0.2 2,-0.7 -0.941 37.8-153.6-116.6 133.0 -10.4 2.5 -4.2 76 76 A V E -aD 5 69A 1 -72,-2.7 -70,-2.8 -2,-0.4 2,-0.6 -0.876 15.2-177.0-108.3 104.2 -6.9 2.0 -2.8 77 77 A L E -aD 6 68A 41 -9,-2.0 -9,-2.6 -2,-0.7 2,-0.3 -0.887 23.2-131.1-104.7 122.4 -4.6 0.3 -5.3 78 78 A V E +aD 7 67A 1 -72,-2.5 -70,-2.3 -2,-0.6 -67,-0.3 -0.517 24.2 179.2 -72.3 131.3 -1.1 -0.6 -4.1 79 79 A L E + 0 0 66 -13,-2.9 2,-0.3 1,-0.4 -68,-0.3 0.881 65.2 1.9 -96.1 -55.9 1.7 0.5 -6.5 80 80 A R E - D 0 66A 50 -14,-2.0 -14,-2.8 -70,-0.1 2,-0.4 -0.979 56.3-165.7-137.3 149.1 4.9 -0.6 -4.8 81 81 A V E + D 0 65A 4 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.941 28.1 132.1-139.7 115.3 5.7 -2.5 -1.6 82 82 A G E - D 0 64A 5 -18,-2.2 -18,-1.9 -2,-0.4 5,-0.2 -0.994 55.2 -82.0-159.2 156.1 9.2 -2.7 -0.0 83 83 A H E >> - D 0 63A 57 -2,-0.3 4,-2.2 -20,-0.2 3,-0.6 -0.132 53.8 -98.2 -56.5 154.9 11.1 -2.3 3.3 84 84 A A T 34 S+ 0 0 32 -22,-1.1 5,-0.2 1,-0.3 -1,-0.1 0.852 128.5 51.8 -41.8 -42.8 12.0 1.2 4.4 85 85 A R T 34 S+ 0 0 212 -23,-0.3 -1,-0.3 1,-0.2 -22,-0.1 0.921 107.6 51.4 -62.9 -45.5 15.4 0.6 2.9 86 86 A D T <4 S+ 0 0 91 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.956 102.3 69.1 -56.5 -54.8 14.0 -0.5 -0.4 87 87 A V S < S- 0 0 8 -4,-2.2 -22,-0.0 -5,-0.2 -4,-0.0 -0.208 89.7-122.1 -64.2 157.3 11.8 2.6 -0.8 88 88 A Y 0 0 182 1,-0.0 -1,-0.1 0, 0.0 -3,-0.1 0.323 360.0 360.0 -83.0 8.6 13.4 6.0 -1.4 89 89 A R 0 0 106 -5,-0.2 -2,-0.2 -25,-0.0 -25,-0.1 -0.998 360.0 360.0-136.0 360.0 11.7 7.2 1.7