==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 16-OCT-07 2RK5 . COMPND 2 MOLECULE: PUTATIVE HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS UA159; . AUTHOR R.ZHANG,H.LI,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR . 86 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5383.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 53 61.6 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 . 32 37.2 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 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 4.7 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 . 3 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.2 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 1 1 0 0 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 . 1 0 0 1 1 1 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 3 A Q 0 0 118 0, 0.0 12,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -23.7 9.4 26.9 14.7 2 4 A S E -A 12 0A 23 10,-0.2 2,-0.4 8,-0.0 10,-0.2 -0.988 360.0-173.6-127.4 140.7 7.5 29.5 12.6 3 5 A R E -A 11 0A 139 8,-2.2 8,-2.4 -2,-0.4 2,-0.4 -0.998 23.2-131.5-135.6 128.1 3.8 29.6 11.8 4 6 A E E +A 10 0A 107 -2,-0.4 6,-0.3 6,-0.2 3,-0.1 -0.673 28.1 171.4 -76.5 129.9 2.0 32.0 9.4 5 7 A I E - 0 0 83 4,-2.7 2,-0.3 1,-0.4 5,-0.2 0.604 67.0 -7.2-115.2 -18.0 -1.0 33.5 11.2 6 8 A A E > S-A 9 0A 52 3,-1.5 3,-2.1 0, 0.0 -1,-0.4 -0.912 105.0 -50.5-163.1 174.0 -2.1 36.2 8.6 7 9 A D T 3 S- 0 0 134 1,-0.3 3,-0.1 -2,-0.3 78,-0.1 -0.380 126.9 -8.7 -60.6 129.0 -0.6 37.5 5.4 8 10 A N T 3 S+ 0 0 93 1,-0.1 77,-2.7 76,-0.1 2,-0.4 0.686 114.1 113.0 55.8 24.3 3.0 38.5 6.0 9 11 A T E < +AB 6 84A 27 -3,-2.1 -4,-2.7 75,-0.2 -3,-1.5 -0.995 41.6 173.7-131.0 129.0 2.4 37.9 9.8 10 12 A Y E -AB 4 83A 30 73,-2.7 73,-2.8 -2,-0.4 2,-0.5 -0.923 28.5-142.4-135.7 150.9 4.1 35.1 11.7 11 13 A I E -AB 3 82A 10 -8,-2.4 -8,-2.2 -2,-0.3 2,-0.4 -0.984 27.6-174.4-109.2 127.7 4.5 33.7 15.2 12 14 A V E -AB 2 81A 1 69,-2.8 69,-2.7 -2,-0.5 2,-0.2 -0.962 28.2-113.9-119.7 145.5 8.0 32.3 16.0 13 15 A L E > - B 0 80A 59 -12,-2.3 3,-1.9 -2,-0.4 67,-0.3 -0.532 23.7-131.3 -69.1 135.7 9.3 30.4 19.0 14 16 A G T 3 S+ 0 0 1 65,-2.7 24,-2.2 1,-0.3 25,-0.4 0.766 106.9 61.7 -59.0 -28.6 12.0 32.5 20.7 15 17 A T T 3 S+ 0 0 102 64,-0.4 -1,-0.3 22,-0.2 2,-0.1 0.524 73.2 121.5 -78.4 -7.1 14.2 29.4 20.8 16 18 A M S < S- 0 0 9 -3,-1.9 21,-2.7 -15,-0.2 22,-0.3 -0.373 70.4-118.2 -56.0 128.3 14.3 29.3 16.9 17 19 A T B > -E 36 0B 55 19,-0.2 4,-2.7 1,-0.1 19,-0.3 -0.348 12.9-120.8 -68.3 155.7 17.9 29.6 16.0 18 20 A L H > S+ 0 0 10 17,-2.6 4,-2.9 1,-0.2 5,-0.2 0.877 115.2 55.5 -63.8 -34.5 19.0 32.6 13.9 19 21 A N H > S+ 0 0 130 16,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.924 110.9 43.0 -63.8 -43.5 20.2 30.2 11.2 20 22 A D H > S+ 0 0 75 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.919 114.8 51.1 -67.1 -41.9 16.8 28.6 11.0 21 23 A F H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.945 110.6 48.6 -57.0 -49.5 15.0 32.0 11.2 22 24 A N H X>S+ 0 0 22 -4,-2.9 5,-1.5 1,-0.2 4,-1.2 0.852 110.9 50.4 -62.9 -37.2 17.2 33.3 8.4 23 25 A E H <5S+ 0 0 160 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.928 114.5 44.3 -65.5 -43.6 16.6 30.2 6.2 24 26 A Y H <5S+ 0 0 103 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.906 123.8 33.3 -67.1 -45.4 12.8 30.6 6.7 25 27 A F H <5S- 0 0 16 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.484 103.7-121.9 -95.6 -2.1 12.6 34.3 6.2 26 28 A E T <5 + 0 0 133 -4,-1.2 2,-0.2 -5,-0.2 -3,-0.2 0.901 69.5 128.6 61.2 43.8 15.4 34.6 3.6 27 29 A T < - 0 0 11 -5,-1.5 -1,-0.2 -6,-0.2 35,-0.1 -0.582 59.8-139.0-121.0-179.1 17.3 37.1 5.8 28 30 A D + 0 0 84 -2,-0.2 34,-0.1 -3,-0.1 -9,-0.1 -0.241 35.2 164.6-139.0 45.4 20.8 37.5 7.2 29 31 A L + 0 0 13 -11,-0.2 2,-0.3 32,-0.1 -7,-0.1 -0.384 8.9 162.3 -67.6 140.3 20.3 38.6 10.8 30 32 A E + 0 0 160 -2,-0.1 2,-0.3 10,-0.1 5,-0.1 -0.979 14.7 173.8-155.9 151.6 23.3 38.3 13.1 31 33 A S > - 0 0 48 3,-0.3 3,-1.3 -2,-0.3 2,-0.1 -0.969 40.4 -94.8-155.7 147.0 24.5 39.7 16.3 32 34 A D T 3 S+ 0 0 157 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.364 107.7 8.2 -60.5 136.6 27.5 39.0 18.6 33 35 A N T 3 S+ 0 0 165 1,-0.2 2,-0.4 -2,-0.1 -1,-0.3 0.772 103.9 119.9 63.2 28.0 26.9 36.5 21.3 34 36 A V < + 0 0 17 -3,-1.3 -3,-0.3 1,-0.1 -1,-0.2 -0.993 29.0 163.3-126.6 136.4 23.5 35.6 20.0 35 37 A D + 0 0 133 -2,-0.4 -17,-2.6 -3,-0.1 -16,-0.4 0.606 63.2 46.2-116.2 -25.6 22.2 32.2 18.8 36 38 A T B > S-E 17 0B 27 -19,-0.3 4,-2.3 -18,-0.1 -19,-0.2 -0.775 81.0-110.8-124.7 164.8 18.4 32.6 18.7 37 39 A I H > S+ 0 0 0 -21,-2.7 4,-2.7 -2,-0.3 5,-0.2 0.885 119.3 53.3 -62.0 -37.7 15.8 35.0 17.5 38 40 A A H > S+ 0 0 0 -24,-2.2 4,-3.1 -22,-0.3 5,-0.3 0.909 109.1 49.7 -61.4 -42.2 14.8 35.8 21.1 39 41 A G H > S+ 0 0 10 -25,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.909 111.8 48.1 -61.3 -44.2 18.5 36.6 21.8 40 42 A F H X S+ 0 0 18 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.929 114.9 45.5 -61.0 -46.6 18.6 38.8 18.7 41 43 A Y H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.947 114.3 47.3 -63.8 -47.4 15.4 40.6 19.7 42 44 A L H X S+ 0 0 23 -4,-3.1 4,-2.4 1,-0.2 5,-0.4 0.898 112.6 48.2 -66.3 -39.7 16.4 41.1 23.4 43 45 A T H < S+ 0 0 80 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.855 113.4 51.1 -67.7 -32.0 19.9 42.4 22.6 44 46 A G H < S+ 0 0 32 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.878 118.3 33.7 -70.9 -44.1 18.3 44.8 20.0 45 47 A V H < S- 0 0 28 -4,-2.6 -2,-0.2 -5,-0.1 -3,-0.2 0.739 90.7-148.3 -82.0 -31.5 15.6 46.3 22.4 46 48 A G < + 0 0 62 -4,-2.4 2,-0.3 -5,-0.3 -3,-0.1 0.706 63.7 84.8 74.2 25.7 17.8 46.1 25.5 47 49 A T S S- 0 0 57 -5,-0.4 -1,-0.1 8,-0.0 -2,-0.1 -0.994 82.0-115.5-156.3 137.5 14.8 45.6 27.9 48 50 A I - 0 0 106 -2,-0.3 29,-0.1 -3,-0.1 2,-0.1 -0.766 44.6-158.2 -75.1 108.8 12.7 42.8 29.2 49 51 A P - 0 0 5 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.329 5.9-156.9 -71.3 175.5 9.3 43.7 27.6 50 52 A S - 0 0 33 3,-1.6 20,-0.1 20,-0.1 5,-0.1 -0.860 35.9 -99.7-136.9 174.6 5.9 42.6 28.9 51 53 A Q S S+ 0 0 143 -2,-0.3 3,-0.5 1,-0.2 -1,-0.0 0.893 126.8 47.5 -61.3 -36.2 2.5 42.2 27.4 52 54 A E S S+ 0 0 162 1,-0.3 2,-0.4 -3,-0.0 -1,-0.2 0.846 123.5 32.8 -71.2 -32.9 1.6 45.5 29.1 53 55 A E S S- 0 0 137 2,-0.0 -3,-1.6 0, 0.0 -1,-0.3 -0.745 85.9-171.9-129.5 72.4 4.7 47.2 27.8 54 56 A K - 0 0 106 -3,-0.5 2,-0.4 -2,-0.4 -3,-0.1 -0.340 11.6-144.0 -68.6 154.0 5.5 45.6 24.5 55 57 A E - 0 0 72 -2,-0.1 15,-1.0 -8,-0.1 2,-0.4 -0.976 8.4-157.0-124.0 133.2 8.8 46.3 22.7 56 58 A H E -C 69 0A 96 -2,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.891 6.4-171.4-109.3 136.2 9.1 46.6 18.9 57 59 A F E -C 68 0A 51 11,-2.4 11,-2.9 -2,-0.4 2,-0.5 -0.993 5.4-163.7-130.9 125.3 12.3 46.1 17.0 58 60 A E E +C 67 0A 113 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.909 14.0 166.8-113.9 131.9 12.6 46.9 13.3 59 61 A V E -C 66 0A 28 7,-2.4 7,-3.1 -2,-0.5 2,-0.4 -0.959 26.0-138.9-137.8 157.6 15.3 45.7 11.1 60 62 A E E +C 65 0A 153 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.973 27.8 164.5-116.4 133.4 16.0 45.5 7.4 61 63 A S E > -C 64 0A 5 3,-3.0 3,-2.6 -2,-0.4 -32,-0.1 -0.955 64.9 -11.5-151.9 126.6 17.6 42.4 5.8 62 64 A N T 3 S- 0 0 89 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.865 128.2 -53.8 54.3 39.1 17.9 41.2 2.2 63 65 A G T 3 S+ 0 0 62 1,-0.3 2,-0.4 23,-0.0 -1,-0.3 0.433 115.3 116.1 75.9 1.2 15.4 43.8 1.2 64 66 A K E < -C 61 0A 48 -3,-2.6 -3,-3.0 -38,-0.1 2,-0.5 -0.835 56.5-146.2 -97.5 136.8 12.8 42.6 3.7 65 67 A H E -C 60 0A 66 -2,-0.4 21,-3.2 -5,-0.2 2,-0.4 -0.918 20.6-166.4 -96.3 128.9 11.7 44.9 6.5 66 68 A L E -CD 59 85A 1 -7,-3.1 -7,-2.4 -2,-0.5 2,-0.5 -0.964 13.1-162.4-117.3 137.1 10.9 42.9 9.7 67 69 A E E -CD 58 84A 48 17,-2.3 17,-2.3 -2,-0.4 2,-0.5 -0.985 12.1-162.7-115.5 122.4 9.1 44.2 12.7 68 70 A L E +CD 57 83A 0 -11,-2.9 -11,-2.4 -2,-0.5 2,-0.4 -0.924 12.4 174.3-109.2 130.1 9.6 41.9 15.8 69 71 A I E -CD 56 82A 19 13,-2.2 13,-2.9 -2,-0.5 -13,-0.2 -0.997 36.0-106.3-136.1 137.5 7.2 42.2 18.8 70 72 A N E + D 0 81A 4 -15,-1.0 11,-0.2 -2,-0.4 3,-0.1 -0.406 34.3 172.8 -62.8 135.2 7.0 40.2 22.0 71 73 A D E S+ 0 0 74 9,-2.8 2,-0.3 1,-0.4 10,-0.2 0.629 70.1 11.8-110.1 -30.0 4.1 37.8 22.0 72 74 A K E - D 0 80A 108 8,-1.9 7,-1.8 2,-0.0 8,-1.6 -0.968 61.6-170.6-150.4 136.7 4.8 35.8 25.2 73 75 A V E + D 0 78A 39 -2,-0.3 2,-0.4 5,-0.3 5,-0.2 -0.989 4.5 179.5-128.6 138.3 7.3 36.4 28.0 74 76 A K E > S- D 0 77A 123 3,-2.8 3,-2.9 -2,-0.4 -2,-0.0 -0.988 71.1 -20.3-139.8 121.1 8.2 34.0 30.8 75 77 A D T 3 S- 0 0 175 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.862 128.7 -47.9 51.0 40.7 10.7 34.7 33.6 76 78 A G T 3 S+ 0 0 33 1,-0.2 2,-0.5 -27,-0.1 -1,-0.3 0.489 116.1 117.6 78.3 -0.5 12.4 37.4 31.6 77 79 A R E < - D 0 74A 116 -3,-2.9 -3,-2.8 -29,-0.1 2,-0.9 -0.883 63.8-138.6-100.2 129.2 12.6 35.2 28.5 78 80 A V E + D 0 73A 1 -2,-0.5 -5,-0.3 -5,-0.2 3,-0.1 -0.785 28.8 174.6 -77.1 113.9 10.8 36.2 25.3 79 81 A T E + 0 0 31 -7,-1.8 -65,-2.7 -2,-0.9 -64,-0.4 0.672 61.6 29.0 -98.9 -20.8 9.4 32.8 24.4 80 82 A K E -BD 13 72A 81 -8,-1.6 -9,-2.8 -67,-0.3 -8,-1.9 -0.994 65.8-167.3-141.1 139.2 7.2 33.8 21.4 81 83 A L E -BD 12 70A 0 -69,-2.7 -69,-2.8 -2,-0.3 2,-0.4 -0.964 17.6-137.2-123.3 144.7 7.6 36.6 18.9 82 84 A K E -BD 11 69A 78 -13,-2.9 -13,-2.2 -2,-0.4 2,-0.5 -0.862 22.9-163.1 -92.4 131.9 5.3 38.1 16.3 83 85 A I E -BD 10 68A 0 -73,-2.8 -73,-2.7 -2,-0.4 2,-0.5 -0.984 6.2-168.4-120.5 123.4 7.1 38.9 13.0 84 86 A L E -BD 9 67A 32 -17,-2.3 -17,-2.3 -2,-0.5 2,-0.4 -0.966 13.5-147.6-111.8 126.7 5.6 41.2 10.5 85 87 A V E D 0 66A 22 -77,-2.7 -19,-0.2 -2,-0.5 -2,-0.0 -0.847 360.0 360.0-105.4 133.1 7.3 41.2 7.1 86 88 A S 0 0 106 -21,-3.2 -22,-0.1 -2,-0.4 -19,-0.0 -0.051 360.0 360.0 28.9 360.0 7.4 44.3 4.9