==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-JAN-10 3L9S . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR B.HERAS,R.JARROTT,S.R.SHOULDICE,G.GUNCAR . 185 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9927.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 6.5 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 41.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.8 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 3 0 1 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 I 0 0 69 0, 0.0 2,-0.4 0, 0.0 162,-0.0 0.000 360.0 360.0 360.0 116.7 10.7 -21.2 12.6 2 4 A S >>> - 0 0 67 1,-0.0 3,-2.1 5,-0.0 5,-0.9 -0.890 360.0-111.7-123.3 137.7 10.9 -18.2 14.8 3 5 A D B 345S+a 7 0A 98 -2,-0.4 5,-0.2 1,-0.3 -1,-0.0 -0.416 108.6 18.9 -60.7 123.8 8.4 -15.5 16.0 4 6 A G T 345S+ 0 0 51 3,-2.8 -1,-0.3 -2,-0.2 4,-0.2 0.246 122.7 65.4 95.8 -11.9 9.4 -12.2 14.4 5 7 A K T <45S+ 0 0 112 -3,-2.1 157,-0.3 2,-0.3 -2,-0.2 0.755 116.4 7.5-102.7 -86.0 11.5 -13.9 11.7 6 8 A Q T <5S+ 0 0 19 -4,-0.8 153,-2.9 156,-0.2 2,-0.3 0.630 138.3 17.2 -76.6 -14.1 9.4 -16.1 9.3 7 9 A Y E < -aB 3 158A 10 -5,-0.9 -3,-2.8 151,-0.3 2,-0.4 -0.977 68.3-135.1-151.1 163.8 6.2 -14.8 10.8 8 10 A I E - B 0 157A 68 149,-2.5 149,-2.5 -2,-0.3 2,-0.7 -0.943 16.8-133.6-120.3 141.0 4.8 -12.0 12.9 9 11 A T E - B 0 156A 56 -2,-0.4 147,-0.2 147,-0.2 146,-0.0 -0.875 35.7-120.8 -93.8 115.8 2.3 -12.3 15.7 10 12 A L - 0 0 30 145,-2.2 -1,-0.0 -2,-0.7 132,-0.0 -0.275 7.3-145.9 -61.1 137.6 -0.3 -9.6 15.2 11 13 A D S S+ 0 0 170 1,-0.3 -1,-0.1 2,-0.0 144,-0.0 0.815 101.0 32.0 -68.2 -31.8 -0.9 -7.0 17.9 12 14 A K S S- 0 0 148 130,-0.1 -1,-0.3 143,-0.0 -2,-0.1 -0.749 84.9-169.7-129.0 83.1 -4.6 -7.0 17.0 13 15 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 142,-0.2 -0.142 18.9-120.8 -66.0 168.4 -5.6 -10.5 15.7 14 16 A V - 0 0 39 140,-2.4 2,-0.1 139,-0.1 -4,-0.0 -0.902 19.6-119.9-116.6 143.9 -9.0 -11.0 14.1 15 17 A A + 0 0 109 -2,-0.4 2,-0.2 140,-0.0 139,-0.1 -0.426 57.3 94.6 -80.1 155.5 -11.8 -13.4 15.2 16 18 A G S S- 0 0 66 -2,-0.1 3,-0.1 137,-0.1 -2,-0.0 -0.734 73.1 -50.4 144.4 166.9 -13.1 -16.2 13.1 17 19 A E S S- 0 0 120 -2,-0.2 136,-0.1 1,-0.1 2,-0.0 -0.242 72.2 -81.5 -65.7 155.3 -12.7 -20.0 12.5 18 20 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 35,-0.2 -0.325 70.3 134.5 -58.2 135.4 -9.3 -21.4 11.8 19 21 A Q - 0 0 37 -3,-0.1 134,-2.8 33,-0.1 2,-0.5 -0.953 56.7-111.8-171.5 158.5 -8.0 -21.0 8.3 20 22 A V E -cD 54 152A 0 33,-2.8 35,-3.0 -2,-0.3 2,-0.5 -0.920 38.8-164.1 -96.1 125.7 -5.1 -20.0 6.1 21 23 A L E -cD 55 151A 13 130,-2.6 130,-2.7 -2,-0.5 2,-0.4 -0.960 7.1-172.2-122.8 122.9 -6.0 -16.8 4.4 22 24 A E E -cD 56 150A 22 33,-2.9 35,-3.1 -2,-0.5 2,-0.4 -0.875 5.5-162.2-114.5 140.8 -4.2 -15.4 1.4 23 25 A F E +cD 57 149A 0 126,-2.8 126,-1.8 -2,-0.4 2,-0.3 -0.961 20.2 156.0-119.9 143.6 -4.5 -12.0 -0.4 24 26 A F E -c 58 0A 4 33,-1.9 35,-1.6 -2,-0.4 2,-0.3 -0.926 28.6-139.4-150.9 172.0 -3.3 -11.2 -3.9 25 27 A S > - 0 0 0 -2,-0.3 3,-1.4 33,-0.2 6,-0.2 -0.995 18.8-136.7-137.1 141.2 -3.8 -8.9 -6.9 26 28 A F T 3 S+ 0 0 0 -2,-0.3 68,-0.1 1,-0.2 67,-0.1 0.660 109.9 56.8 -66.7 -12.9 -3.8 -9.7 -10.6 27 29 A Y T 3 S+ 0 0 47 35,-0.1 -1,-0.2 66,-0.1 36,-0.1 0.566 84.8 100.6 -87.8 -9.8 -1.7 -6.5 -11.0 28 30 A a <> - 0 0 6 -3,-1.4 4,-2.0 1,-0.2 3,-0.2 -0.673 56.2-162.5 -89.7 110.4 1.0 -7.7 -8.5 29 31 A P H > S+ 0 0 79 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.871 93.3 51.1 -60.7 -37.6 4.1 -9.1 -10.2 30 32 A H H > S+ 0 0 118 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.861 108.7 52.5 -68.1 -32.9 5.3 -10.9 -7.1 31 33 A a H > S+ 0 0 6 2,-0.2 4,-1.7 -3,-0.2 -1,-0.2 0.882 109.0 49.8 -65.7 -39.5 1.8 -12.5 -6.8 32 34 A Y H X S+ 0 0 28 -4,-2.0 4,-3.0 2,-0.2 5,-0.4 0.925 113.8 45.4 -65.8 -44.7 2.1 -13.7 -10.4 33 35 A Q H X>S+ 0 0 98 -4,-2.4 5,-2.6 1,-0.2 4,-2.4 0.912 108.4 55.9 -65.6 -41.8 5.5 -15.2 -9.7 34 36 A F H <5S+ 0 0 29 -4,-2.8 6,-2.7 3,-0.2 5,-0.4 0.885 117.1 38.1 -56.0 -38.7 4.4 -16.7 -6.4 35 37 A E H <5S+ 0 0 33 -4,-1.7 -2,-0.2 4,-0.2 -1,-0.2 0.948 130.3 22.7 -76.4 -51.2 1.7 -18.5 -8.4 36 38 A E H <5S+ 0 0 75 -4,-3.0 -3,-0.2 -5,-0.1 -2,-0.2 0.614 130.7 31.4-104.5 -15.5 3.4 -19.4 -11.7 37 39 A V T <5S+ 0 0 84 -4,-2.4 -3,-0.2 -5,-0.4 -4,-0.1 0.795 133.5 21.9-103.8 -48.8 7.1 -19.5 -11.0 38 40 A L S + 0 0 76 -6,-0.6 4,-2.0 -5,-0.4 -4,-0.2 0.919 33.1 168.0 54.1 47.9 4.0 -22.3 -6.9 40 42 A V H > + 0 0 2 -6,-2.7 4,-2.5 1,-0.2 5,-0.1 0.929 68.2 46.9 -58.1 -51.3 4.0 -21.1 -3.3 41 43 A S H > S+ 0 0 14 -7,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.863 110.8 52.4 -65.3 -36.2 0.3 -21.9 -2.5 42 44 A D H > S+ 0 0 102 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.899 111.6 47.2 -62.1 -41.5 0.6 -25.4 -4.0 43 45 A N H X S+ 0 0 24 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.890 111.7 51.0 -69.6 -37.1 3.6 -26.1 -1.8 44 46 A V H >X S+ 0 0 0 -4,-2.5 3,-1.1 -5,-0.2 4,-0.5 0.961 110.3 48.6 -59.9 -51.9 1.8 -24.7 1.2 45 47 A K H >< S+ 0 0 145 -4,-2.8 3,-1.2 1,-0.3 -2,-0.2 0.865 104.8 59.3 -58.1 -39.8 -1.2 -26.9 0.7 46 48 A K H 3< S+ 0 0 147 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.788 108.4 45.9 -60.5 -27.8 0.9 -30.0 0.3 47 49 A K H << S+ 0 0 51 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.449 94.3 95.4 -98.8 -0.9 2.3 -29.5 3.8 48 50 A L S << S- 0 0 19 -3,-1.2 3,-0.1 -4,-0.5 132,-0.1 -0.612 86.3 -95.6 -88.8 150.0 -1.0 -28.8 5.5 49 51 A P > - 0 0 75 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.332 54.9 -89.2 -56.7 142.9 -3.0 -31.4 7.4 50 52 A E T 3 S+ 0 0 191 1,-0.3 3,-0.1 -4,-0.1 -4,-0.0 -0.314 116.0 27.1 -52.8 131.9 -5.7 -32.9 5.2 51 53 A G T 3 S+ 0 0 67 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.388 80.0 147.1 94.6 -4.0 -8.9 -30.8 5.6 52 54 A T < - 0 0 41 -3,-2.0 2,-0.4 -7,-0.1 -1,-0.3 -0.474 51.4-119.6 -65.5 132.7 -7.2 -27.5 6.5 53 55 A K - 0 0 78 -35,-0.2 -33,-2.8 -2,-0.2 2,-0.4 -0.621 31.6-174.5 -79.1 126.6 -9.2 -24.6 5.2 54 56 A M E -c 20 0A 60 -2,-0.4 2,-0.4 -35,-0.2 -33,-0.2 -0.990 1.7-175.6-122.0 129.1 -7.4 -22.4 2.7 55 57 A T E -c 21 0A 27 -35,-3.0 -33,-2.9 -2,-0.4 2,-0.4 -0.954 8.7-161.8-126.2 141.0 -9.0 -19.2 1.4 56 58 A K E -c 22 0A 37 -2,-0.4 2,-0.3 -35,-0.2 -33,-0.2 -0.984 10.6-176.8-127.2 122.7 -7.7 -16.8 -1.3 57 59 A Y E -c 23 0A 30 -35,-3.1 -33,-1.9 -2,-0.4 2,-0.2 -0.878 18.7-133.7-117.1 150.7 -9.1 -13.2 -1.7 58 60 A H E -c 24 0A 2 -2,-0.3 2,-0.3 -35,-0.2 -33,-0.2 -0.642 18.4-141.2 -96.0 154.6 -8.3 -10.4 -4.2 59 61 A V - 0 0 5 -35,-1.6 3,-0.3 -2,-0.2 -33,-0.2 -0.917 10.1-148.4-117.6 147.7 -7.6 -6.8 -3.2 60 62 A E S S+ 0 0 67 -2,-0.3 7,-0.3 1,-0.2 6,-0.2 0.529 74.9 99.2 -86.6 -4.3 -8.7 -3.7 -4.9 61 63 A F S S+ 0 0 95 5,-0.2 2,-0.3 6,-0.1 -1,-0.2 0.845 73.5 57.4 -54.0 -47.8 -5.7 -1.7 -3.8 62 64 A L S S+ 0 0 72 -3,-0.3 -35,-0.1 4,-0.1 -36,-0.1 -0.624 91.2 10.7 -93.3 145.9 -3.6 -2.0 -7.0 63 65 A G S > S- 0 0 40 -2,-0.3 3,-1.5 1,-0.1 4,-0.2 0.335 82.6 -81.0 84.9 155.8 -4.3 -1.0 -10.6 64 66 A P T 3 S+ 0 0 113 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.799 130.9 39.0 -66.3 -26.9 -6.9 1.0 -12.4 65 67 A L T 3> S+ 0 0 17 1,-0.2 4,-2.8 34,-0.1 5,-0.3 -0.050 74.8 125.1-111.2 30.6 -9.4 -1.9 -12.4 66 68 A G H <> S+ 0 0 1 -3,-1.5 4,-1.5 -6,-0.2 -5,-0.2 0.896 78.2 47.4 -52.5 -42.6 -8.6 -3.2 -8.9 67 69 A K H > S+ 0 0 100 -7,-0.3 4,-2.0 -4,-0.2 -1,-0.2 0.951 112.6 47.4 -65.7 -48.9 -12.3 -2.9 -8.0 68 70 A E H > S+ 0 0 64 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.871 112.3 49.8 -61.3 -38.2 -13.5 -4.7 -11.1 69 71 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.801 107.2 54.7 -73.0 -27.8 -11.0 -7.5 -10.7 70 72 A T H X S+ 0 0 2 -4,-1.5 4,-1.7 -5,-0.3 -2,-0.2 0.884 110.8 46.0 -69.5 -38.7 -12.0 -8.0 -7.1 71 73 A Q H X S+ 0 0 56 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.888 111.6 51.7 -68.2 -38.7 -15.6 -8.4 -8.3 72 74 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.892 107.4 52.4 -64.4 -38.7 -14.4 -10.8 -11.0 73 75 A W H X S+ 0 0 4 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.895 106.7 53.4 -64.1 -37.7 -12.5 -12.8 -8.4 74 76 A A H X S+ 0 0 0 -4,-1.7 4,-3.1 2,-0.2 -1,-0.2 0.908 107.8 50.9 -59.2 -42.0 -15.7 -13.0 -6.5 75 77 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.927 108.6 51.9 -60.3 -44.1 -17.4 -14.3 -9.7 76 78 A A H X>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.2 4,-1.0 0.921 113.8 42.9 -58.4 -46.0 -14.6 -16.9 -10.0 77 79 A M H <5S+ 0 0 34 -4,-2.6 3,-0.4 3,-0.2 -2,-0.2 0.930 112.2 53.9 -65.3 -45.7 -15.2 -18.0 -6.4 78 80 A A H <5S+ 0 0 41 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.883 118.4 34.6 -54.7 -42.5 -19.0 -18.0 -6.8 79 81 A L H <5S- 0 0 69 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.530 107.0-123.4 -93.3 -8.7 -18.9 -20.2 -9.8 80 82 A G T <5S+ 0 0 52 -4,-1.0 -3,-0.2 -3,-0.4 3,-0.2 0.884 72.7 126.2 66.6 41.4 -15.9 -22.3 -8.7 81 83 A V >>< + 0 0 18 -5,-2.2 4,-1.5 -6,-0.2 3,-0.9 0.053 20.9 122.3-117.3 24.6 -13.8 -21.6 -11.7 82 84 A E H 3> S+ 0 0 60 -6,-0.5 4,-1.9 1,-0.3 3,-0.3 0.893 74.9 52.5 -53.2 -43.9 -10.7 -20.3 -10.0 83 85 A D H 34 S+ 0 0 166 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.772 109.1 51.1 -68.6 -24.3 -8.5 -22.9 -11.7 84 86 A K H <4 S+ 0 0 114 -3,-0.9 -1,-0.2 1,-0.1 -2,-0.2 0.827 120.9 27.9 -77.9 -33.4 -9.8 -22.0 -15.1 85 87 A V H X S+ 0 0 0 -4,-1.5 4,-2.4 -3,-0.3 5,-0.2 0.579 93.4 86.4-112.9 -11.4 -9.2 -18.2 -14.9 86 88 A T H X S+ 0 0 8 -4,-1.9 4,-2.2 -5,-0.2 5,-0.2 0.959 98.7 35.8 -62.8 -54.4 -6.3 -17.5 -12.6 87 89 A V H > S+ 0 0 38 -4,-0.3 4,-2.7 1,-0.2 5,-0.2 0.946 116.6 53.8 -66.2 -45.7 -3.4 -17.8 -15.0 88 90 A P H > S+ 0 0 47 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.881 110.2 49.0 -54.4 -36.9 -5.4 -16.3 -18.0 89 91 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.913 110.0 49.2 -70.7 -42.5 -6.1 -13.3 -15.8 90 92 A F H X>S+ 0 0 2 -4,-2.2 4,-2.7 -5,-0.2 5,-0.5 0.937 114.8 46.9 -57.8 -44.9 -2.5 -12.8 -14.7 91 93 A E H X>S+ 0 0 94 -4,-2.7 5,-2.3 1,-0.2 4,-1.9 0.911 113.1 47.3 -65.1 -42.7 -1.5 -13.0 -18.3 92 94 A A H <5S+ 0 0 5 -4,-2.4 6,-1.7 -5,-0.2 7,-0.9 0.881 118.1 41.3 -68.4 -37.6 -4.1 -10.7 -19.6 93 95 A V H <5S+ 0 0 14 -4,-2.5 -2,-0.2 4,-0.2 -1,-0.2 0.933 131.6 19.3 -75.4 -45.4 -3.4 -8.1 -16.9 94 96 A Q H <5S+ 0 0 48 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.713 130.6 30.8-103.6 -24.9 0.4 -8.2 -16.9 95 97 A K T < S- 0 0 45 -3,-0.2 4,-1.2 1,-0.1 3,-0.4 -0.951 83.5-100.9-150.6 168.0 -12.2 -2.4 -19.1 102 104 A A H > S+ 0 0 43 -2,-0.3 4,-1.9 1,-0.2 3,-0.3 0.871 121.6 60.0 -59.6 -36.5 -14.7 -4.6 -17.3 103 105 A A H > S+ 0 0 69 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.864 100.3 55.2 -60.1 -35.6 -15.7 -5.9 -20.7 104 106 A D H > S+ 0 0 51 -3,-0.4 4,-1.4 2,-0.2 -1,-0.2 0.851 104.1 53.8 -66.8 -34.8 -12.1 -7.1 -21.2 105 107 A I H X S+ 0 0 0 -4,-1.2 4,-1.8 -3,-0.3 3,-0.4 0.934 105.7 53.2 -64.7 -45.0 -12.3 -9.1 -18.0 106 108 A R H X S+ 0 0 84 -4,-1.9 4,-2.8 1,-0.2 5,-0.2 0.905 104.1 56.9 -54.8 -44.0 -15.4 -10.9 -19.2 107 109 A K H X S+ 0 0 123 -4,-1.7 4,-2.7 1,-0.2 -1,-0.2 0.868 103.4 53.3 -59.2 -37.1 -13.6 -11.9 -22.4 108 110 A V H X S+ 0 0 16 -4,-1.4 4,-1.4 -3,-0.4 -1,-0.2 0.940 110.8 46.5 -63.2 -45.3 -10.9 -13.6 -20.4 109 111 A F H <>S+ 0 0 0 -4,-1.8 5,-2.4 1,-0.2 -2,-0.2 0.926 113.9 48.2 -61.0 -45.7 -13.5 -15.7 -18.5 110 112 A V H ><5S+ 0 0 53 -4,-2.8 3,-1.6 1,-0.2 -2,-0.2 0.911 110.0 50.5 -63.5 -42.7 -15.3 -16.5 -21.7 111 113 A D H 3<5S+ 0 0 110 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.781 106.2 58.1 -66.6 -25.1 -12.1 -17.6 -23.6 112 114 A A T 3<5S- 0 0 30 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.413 129.0 -95.5 -84.3 0.9 -11.3 -19.8 -20.6 113 115 A G T < 5S+ 0 0 46 -3,-1.6 2,-0.5 1,-0.3 -3,-0.2 0.491 79.7 136.3 100.5 3.7 -14.6 -21.7 -21.0 114 116 A V < - 0 0 8 -5,-2.4 -1,-0.3 -6,-0.2 2,-0.2 -0.729 62.0-112.4 -81.6 128.1 -16.9 -19.9 -18.6 115 117 A K >> - 0 0 143 -2,-0.5 4,-2.6 1,-0.1 3,-0.6 -0.423 16.2-133.7 -64.8 130.9 -20.2 -19.3 -20.2 116 118 A G H 3> S+ 0 0 16 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.868 106.1 51.3 -50.6 -42.9 -20.9 -15.6 -20.9 117 119 A E H 3> S+ 0 0 167 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.850 109.6 49.2 -68.2 -32.8 -24.4 -15.8 -19.5 118 120 A D H <> S+ 0 0 88 -3,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.896 111.2 50.7 -71.1 -39.9 -23.2 -17.5 -16.3 119 121 A Y H X S+ 0 0 7 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.937 112.0 46.7 -58.8 -49.2 -20.6 -14.8 -15.9 120 122 A D H X S+ 0 0 61 -4,-2.6 4,-1.5 2,-0.2 -2,-0.2 0.908 112.8 48.3 -63.1 -45.5 -23.2 -12.0 -16.4 121 123 A A H < S+ 0 0 65 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.913 115.3 45.9 -60.4 -43.0 -25.6 -13.6 -13.9 122 124 A A H >< S+ 0 0 7 -4,-2.3 3,-2.1 1,-0.2 6,-0.4 0.904 105.9 58.9 -66.9 -41.7 -22.9 -14.0 -11.4 123 125 A W H 3< S+ 0 0 49 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.884 114.0 38.6 -54.7 -39.9 -21.5 -10.5 -11.8 124 126 A N T 3< S+ 0 0 128 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.121 96.8 118.7 -98.2 17.7 -24.8 -9.1 -10.8 125 127 A S S <> S- 0 0 34 -3,-2.1 4,-2.1 1,-0.1 5,-0.1 -0.470 70.5-126.8 -91.7 157.6 -25.6 -11.6 -8.1 126 128 A F H > S+ 0 0 163 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.901 111.6 57.4 -61.2 -42.6 -26.2 -11.3 -4.4 127 129 A V H > S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.920 108.6 45.1 -55.5 -45.8 -23.5 -13.9 -3.7 128 130 A V H > S+ 0 0 0 -6,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.907 111.2 52.2 -68.0 -41.4 -20.9 -11.8 -5.6 129 131 A K H X S+ 0 0 155 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.921 112.7 46.7 -58.5 -44.6 -21.9 -8.6 -3.9 130 132 A S H X S+ 0 0 37 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.900 110.5 52.0 -63.3 -42.6 -21.6 -10.3 -0.6 131 133 A L H X S+ 0 0 26 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.858 107.3 52.4 -65.9 -35.6 -18.2 -11.8 -1.5 132 134 A V H X S+ 0 0 25 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.957 111.2 47.2 -62.2 -48.5 -16.9 -8.4 -2.5 133 135 A A H X S+ 0 0 51 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.899 112.9 49.7 -57.7 -41.4 -17.9 -7.0 0.8 134 136 A Q H X S+ 0 0 85 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.878 109.5 50.1 -67.6 -39.2 -16.3 -10.0 2.6 135 137 A Q H X S+ 0 0 2 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.923 114.2 45.9 -63.3 -42.5 -13.0 -9.6 0.7 136 138 A E H X S+ 0 0 78 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.916 112.7 49.3 -67.0 -42.9 -13.0 -5.9 1.6 137 139 A K H X S+ 0 0 128 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.896 108.1 53.5 -64.7 -41.5 -13.8 -6.5 5.3 138 140 A A H X S+ 0 0 19 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.918 111.4 45.8 -62.4 -42.8 -11.2 -9.2 5.7 139 141 A A H <>S+ 0 0 6 -4,-1.7 5,-2.5 2,-0.2 4,-0.2 0.916 114.5 48.2 -64.7 -43.4 -8.5 -6.9 4.4 140 142 A A H ><5S+ 0 0 66 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.928 108.8 52.2 -64.1 -46.0 -9.7 -4.0 6.5 141 143 A D H 3<5S+ 0 0 72 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.843 112.8 45.7 -60.5 -33.4 -9.9 -6.0 9.7 142 144 A L T 3<5S- 0 0 13 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.384 108.8-125.8 -90.9 3.0 -6.3 -7.2 9.2 143 145 A Q T < 5 - 0 0 120 -3,-1.5 -3,-0.2 -4,-0.2 2,-0.1 0.887 37.4-162.7 54.9 43.2 -5.1 -3.7 8.4 144 146 A L < + 0 0 10 -5,-2.5 -1,-0.2 1,-0.1 3,-0.1 -0.339 22.8 176.4 -65.3 129.7 -3.7 -5.1 5.2 145 147 A Q - 0 0 174 1,-0.3 2,-0.3 -3,-0.2 -1,-0.1 0.410 59.0 -12.2-115.0 -0.2 -1.1 -2.8 3.5 146 148 A G S S- 0 0 35 -84,-0.0 -1,-0.3 -122,-0.0 -123,-0.1 -0.975 70.8 -69.3 176.7 169.4 0.1 -4.8 0.5 147 149 A V S S+ 0 0 29 -2,-0.3 2,-0.1 -3,-0.1 -117,-0.1 -0.892 86.1 49.9-132.3 160.1 0.2 -8.1 -1.3 148 150 A P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 -124,-0.2 0.581 78.8 157.5 -65.2 149.8 1.2 -10.9 -1.6 149 151 A A E -D 23 0A 5 -126,-1.8 -126,-2.8 -2,-0.1 2,-0.3 -0.996 22.6-172.7-144.6 146.5 0.1 -11.6 2.0 150 152 A M E -D 22 0A 2 8,-0.3 8,-2.8 -2,-0.3 2,-0.3 -0.998 3.6-170.8-140.8 142.5 -0.8 -14.7 4.0 151 153 A F E -DE 21 157A 1 -130,-2.7 -130,-2.6 -2,-0.3 2,-0.5 -0.937 12.9-145.3-129.5 148.0 -2.3 -15.1 7.5 152 154 A V E >> S-DE 20 156A 0 4,-2.2 3,-2.3 -2,-0.3 4,-1.7 -0.978 78.0 -23.7-117.6 125.4 -2.9 -18.1 9.7 153 155 A N T 34 S- 0 0 43 -134,-2.8 -133,-0.1 -2,-0.5 -1,-0.1 0.698 107.5 -76.8 52.3 27.1 -5.9 -18.3 12.0 154 156 A G T 34 S+ 0 0 13 -135,-0.4 -140,-2.4 2,-0.2 -1,-0.3 0.580 127.4 81.0 66.3 10.5 -6.3 -14.5 12.0 155 157 A K T <4 S+ 0 0 97 -3,-2.3 -145,-2.2 -142,-0.2 2,-0.4 0.635 82.9 47.7-120.1 -26.7 -3.3 -14.3 14.5 156 158 A Y E < -BE 9 152A 22 -4,-1.7 -4,-2.2 -147,-0.2 2,-0.5 -0.963 58.4-154.2-127.5 138.9 -0.1 -14.6 12.5 157 159 A Q E -BE 8 151A 55 -149,-2.5 -149,-2.5 -2,-0.4 -6,-0.2 -0.964 27.1-121.1-111.3 127.9 1.1 -12.9 9.3 158 160 A I E -B 7 0A 6 -8,-2.8 -8,-0.3 -2,-0.5 -151,-0.3 -0.417 23.0-157.9 -65.1 140.1 3.7 -14.7 7.2 159 161 A N > + 0 0 34 -153,-2.9 3,-2.2 1,-0.1 4,-0.2 -0.753 17.1 175.8-125.4 80.9 6.9 -12.6 6.9 160 162 A P G > S+ 0 0 41 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.766 76.4 70.5 -63.2 -22.6 8.8 -13.7 3.8 161 163 A Q G 3 S+ 0 0 183 1,-0.3 -155,-0.1 -155,-0.0 4,-0.1 0.671 99.6 50.5 -63.3 -17.0 11.4 -10.9 4.4 162 164 A G G < S+ 0 0 6 -3,-2.2 -1,-0.3 -157,-0.3 2,-0.2 0.349 93.1 102.3-102.1 4.7 12.5 -13.0 7.3 163 165 A M S < S- 0 0 11 -3,-1.7 2,-0.3 -4,-0.2 8,-0.1 -0.562 83.4 -97.4 -91.7 152.1 12.9 -16.3 5.5 164 166 A D + 0 0 83 -2,-0.2 10,-0.2 6,-0.2 3,-0.1 -0.520 40.4 175.9 -59.5 121.3 16.0 -18.0 4.2 165 167 A T + 0 0 94 -2,-0.3 -1,-0.1 1,-0.1 6,-0.1 -0.080 30.6 133.0-120.5 32.7 16.2 -17.1 0.5 166 168 A S S S- 0 0 90 1,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.809 85.7 -4.5 -57.3 -30.1 19.5 -18.8 -0.3 167 169 A S S > S- 0 0 52 -3,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.953 78.6-102.5-149.7 168.8 17.8 -20.2 -3.4 168 170 A M H > S+ 0 0 127 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.919 122.3 50.6 -59.6 -41.8 14.3 -20.2 -4.9 169 171 A D H > S+ 0 0 123 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.917 108.9 50.3 -60.9 -47.0 13.8 -23.7 -3.6 170 172 A V H > S+ 0 0 48 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 110.4 50.8 -61.5 -40.7 14.9 -22.9 -0.1 171 173 A F H X S+ 0 0 21 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.935 109.5 48.9 -62.4 -49.4 12.6 -19.9 0.0 172 174 A V H X S+ 0 0 7 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.917 112.0 49.0 -60.0 -42.4 9.5 -21.9 -1.1 173 175 A Q H X S+ 0 0 65 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.875 110.5 51.4 -67.0 -36.6 10.2 -24.6 1.4 174 176 A Q H X S+ 0 0 35 -4,-2.0 4,-2.2 -10,-0.2 -1,-0.2 0.897 109.4 50.6 -60.1 -43.2 10.6 -22.0 4.2 175 177 A Y H X S+ 0 0 5 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.960 114.6 42.5 -64.0 -49.0 7.3 -20.5 3.3 176 178 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 5,-0.2 0.883 113.3 52.2 -64.2 -40.7 5.5 -23.8 3.4 177 179 A D H X S+ 0 0 47 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.848 108.3 52.8 -65.1 -33.7 7.2 -24.9 6.6 178 180 A T H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.935 108.2 49.0 -67.4 -47.3 6.3 -21.7 8.3 179 181 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.941 112.5 46.3 -60.6 -47.6 2.6 -22.0 7.5 180 182 A K H X S+ 0 0 89 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.855 108.5 57.4 -66.5 -31.8 2.3 -25.6 8.7 181 183 A Y H X S+ 0 0 80 -4,-1.6 4,-1.3 -5,-0.2 -1,-0.2 0.929 110.8 43.3 -59.8 -44.2 4.2 -24.8 11.8 182 184 A L H < S+ 0 0 0 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.861 112.0 51.8 -72.4 -37.8 1.6 -22.1 12.7 183 185 A V H < S+ 0 0 32 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.880 111.0 49.2 -63.8 -37.4 -1.4 -24.3 11.7 184 186 A D H < 0 0 142 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.804 360.0 360.0 -69.2 -31.0 -0.0 -27.0 14.0 185 187 A K < 0 0 112 -4,-1.3 -2,-0.2 -5,-0.2 -3,-0.2 0.977 360.0 360.0 -78.6 360.0 0.4 -24.4 16.8