==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-AUG-13 4MF7 . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE ENZYME WITH THIOREDOXIN . SOURCE 2 ORGANISM_SCIENTIFIC: BRADYRHIZOBIUM SP.; . AUTHOR Y.PATSKOVSKY,M.W.VETTING,R.TORO,R.BHOSLE,N.AL OBAIDI,L.L.MOR . 205 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10272.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 6.3 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 . 2 1.0 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 . 8 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 36.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.0 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 2 0 2 0 1 0 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 2 0 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 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 4 A L > 0 0 40 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.000 360.0 360.0 360.0 -12.1 -25.4 -32.4 22.2 2 5 A S T 3 + 0 0 115 1,-0.3 6,-0.1 4,-0.1 5,-0.0 0.752 360.0 67.2 -61.8 -26.1 -28.2 -30.8 24.3 3 6 A S T 3 S+ 0 0 103 1,-0.1 -1,-0.3 4,-0.0 3,-0.1 0.492 85.7 82.6 -72.6 -4.4 -25.7 -30.8 27.2 4 7 A F S X S- 0 0 41 -3,-1.8 3,-1.9 1,-0.1 4,-0.2 -0.907 70.8-157.5-100.2 107.4 -23.8 -28.1 25.2 5 8 A P T >> S+ 0 0 55 0, 0.0 3,-1.8 0, 0.0 4,-0.6 0.709 85.2 73.7 -61.6 -21.4 -25.4 -24.8 25.9 6 9 A I H >> S+ 0 0 0 1,-0.3 4,-2.4 52,-0.2 3,-0.9 0.843 86.0 66.9 -57.0 -32.2 -24.0 -23.3 22.7 7 10 A T H <4 S+ 0 0 21 -3,-1.9 -1,-0.3 -6,-0.3 5,-0.2 0.611 87.4 67.1 -67.4 -12.2 -26.6 -25.4 20.8 8 11 A K H <4 S+ 0 0 158 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.866 113.2 30.8 -71.1 -37.5 -29.4 -23.3 22.3 9 12 A R H << S+ 0 0 101 -3,-0.9 -2,-0.2 -4,-0.6 -1,-0.1 0.786 134.9 29.3 -88.7 -34.7 -28.2 -20.3 20.3 10 13 A W S < S- 0 0 28 -4,-2.4 -1,-0.2 35,-0.0 -2,-0.1 -0.762 89.2-153.8-124.8 83.2 -26.8 -22.2 17.2 11 14 A P - 0 0 69 0, 0.0 2,-0.7 0, 0.0 -3,-0.1 -0.202 15.7-118.5 -63.6 148.2 -28.9 -25.4 17.0 12 15 A A - 0 0 30 -5,-0.2 3,-0.3 1,-0.2 7,-0.0 -0.796 26.1-178.6 -86.5 111.8 -27.6 -28.5 15.5 13 16 A Q S S+ 0 0 145 -2,-0.7 2,-0.4 1,-0.3 -1,-0.2 0.736 88.6 35.1 -73.5 -26.7 -29.7 -29.5 12.4 14 17 A H S > S+ 0 0 75 3,-0.1 3,-2.1 -3,-0.1 -1,-0.3 -0.805 70.4 179.8-132.0 86.2 -27.4 -32.6 12.0 15 18 A S T 3 S+ 0 0 76 -2,-0.4 4,-0.1 -3,-0.3 -1,-0.1 0.563 79.2 62.8 -75.7 -6.6 -26.4 -33.8 15.5 16 19 A D T 3 S+ 0 0 110 2,-0.1 2,-0.3 58,-0.0 -1,-0.3 0.374 94.8 81.2 -90.8 2.4 -24.3 -36.6 14.0 17 20 A R S < S- 0 0 92 -3,-2.1 25,-0.2 57,-0.1 -3,-0.1 -0.822 93.8 -95.8-107.5 150.4 -22.0 -34.1 12.3 18 21 A I E -a 42 0A 4 23,-1.5 25,-3.2 -2,-0.3 2,-0.5 -0.397 40.4-136.8 -54.0 127.8 -19.1 -32.0 13.7 19 22 A Q E -aB 43 72A 0 53,-2.8 53,-1.9 23,-0.2 2,-0.5 -0.864 17.1-160.7 -93.6 128.0 -20.5 -28.6 14.7 20 23 A L E -aB 44 71A 0 23,-2.5 25,-2.1 -2,-0.5 2,-0.6 -0.953 8.0-170.0-112.3 123.6 -18.2 -25.7 13.6 21 24 A Y E +aB 45 70A 0 49,-3.0 49,-1.9 -2,-0.5 2,-0.2 -0.948 43.4 104.0-114.1 109.0 -18.6 -22.3 15.3 22 25 A S E -a 46 0A 0 23,-2.4 25,-1.9 -2,-0.6 -2,-0.0 -0.840 57.9-121.2-163.3-176.6 -16.5 -19.9 13.3 23 26 A L - 0 0 30 -2,-0.2 2,-2.2 23,-0.2 5,-0.1 -0.940 44.0-100.8-147.1 152.5 -16.0 -17.1 10.8 24 27 A P S S+ 0 0 46 0, 0.0 182,-0.1 0, 0.0 22,-0.0 -0.241 75.5 132.1 -77.4 55.5 -13.9 -17.1 7.6 25 28 A T S > S- 0 0 49 -2,-2.2 4,-3.2 1,-0.1 5,-0.3 -0.395 78.2 -93.4 -92.7 170.9 -10.9 -15.3 9.2 26 29 A P T 4 S+ 0 0 37 0, 0.0 4,-0.5 0, 0.0 136,-0.3 0.877 130.7 41.9 -56.0 -35.3 -7.3 -16.5 8.9 27 30 A N T > S+ 0 0 53 2,-0.1 4,-0.6 1,-0.1 3,-0.4 0.888 116.2 48.3 -77.4 -38.7 -7.7 -18.4 12.2 28 31 A G H >> S+ 0 0 0 1,-0.2 4,-1.6 2,-0.2 3,-0.9 0.893 103.7 58.9 -68.1 -41.0 -11.2 -19.7 11.3 29 32 A V H 3X S+ 0 0 5 -4,-3.2 4,-2.5 1,-0.3 5,-0.3 0.732 90.5 72.7 -68.8 -17.8 -10.4 -21.0 7.8 30 33 A K H 3> S+ 0 0 14 -4,-0.5 4,-2.0 -3,-0.4 -1,-0.3 0.946 105.6 37.4 -53.0 -47.0 -7.7 -23.3 9.2 31 34 A V H S+ 0 0 0 -4,-2.7 4,-1.1 2,-0.2 5,-0.7 0.930 114.8 45.4 -61.0 -41.4 -12.8 -30.2 7.6 36 39 A E H <5S+ 0 0 34 -4,-2.6 3,-0.4 1,-0.2 -2,-0.2 0.926 113.0 51.1 -66.8 -42.6 -13.1 -29.9 3.8 37 40 A E H <5S+ 0 0 26 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.891 112.8 43.9 -61.7 -43.4 -9.7 -31.6 3.2 38 41 A T H <5S- 0 0 13 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.650 103.4-130.3 -75.0 -20.1 -10.5 -34.6 5.4 39 42 A G T <5 + 0 0 59 -4,-1.1 -3,-0.2 -3,-0.4 -4,-0.1 0.523 50.4 158.0 77.5 9.7 -14.0 -35.0 3.9 40 43 A L < - 0 0 33 -5,-0.7 -1,-0.2 -6,-0.3 2,-0.1 -0.401 48.4-109.9 -63.8 136.4 -15.5 -35.2 7.4 41 44 A P + 0 0 84 0, 0.0 -23,-1.5 0, 0.0 2,-0.3 -0.447 51.1 166.2 -63.0 136.5 -19.2 -34.3 7.6 42 45 A Y E -a 18 0A 28 -25,-0.2 -23,-0.2 -2,-0.1 31,-0.0 -0.989 35.3-139.8-153.8 158.1 -19.7 -31.0 9.4 43 46 A E E -a 19 0A 15 -25,-3.2 -23,-2.5 -2,-0.3 2,-0.2 -0.941 24.0-150.3-123.2 105.2 -22.2 -28.3 10.2 44 47 A P E -a 20 0A 56 0, 0.0 2,-0.4 0, 0.0 -23,-0.2 -0.480 11.0-171.6 -82.8 146.9 -20.9 -24.7 10.1 45 48 A H E -a 21 0A 23 -25,-2.1 -23,-2.4 -2,-0.2 2,-0.3 -0.975 19.7-135.7-135.7 118.7 -22.4 -21.8 12.1 46 49 A A E -a 22 0A 34 -2,-0.4 2,-0.7 -25,-0.2 -23,-0.2 -0.580 14.6-146.0 -73.4 132.0 -21.3 -18.2 11.6 47 50 A I - 0 0 0 -25,-1.9 2,-1.1 -2,-0.3 3,-0.1 -0.907 13.7-138.4-103.8 112.2 -20.6 -16.4 14.9 48 51 A D > > + 0 0 67 -2,-0.7 5,-2.6 1,-0.2 3,-0.8 -0.619 25.9 175.7 -81.5 98.7 -21.7 -12.8 14.5 49 52 A F G > 5S+ 0 0 71 -2,-1.1 3,-1.6 1,-0.2 -1,-0.2 0.772 78.2 69.4 -70.2 -26.9 -19.0 -10.6 16.2 50 53 A G G 3 5S+ 0 0 72 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.741 107.0 38.1 -60.2 -25.8 -20.9 -7.5 14.9 51 54 A K G < 5S- 0 0 145 -3,-0.8 -1,-0.3 0, 0.0 -2,-0.2 0.170 117.1-113.8-107.5 14.4 -23.7 -8.4 17.4 52 55 A D T X 5 + 0 0 82 -3,-1.6 3,-1.8 1,-0.1 -3,-0.2 0.784 64.2 151.1 57.1 32.2 -21.2 -9.6 20.1 53 56 A H G > < + 0 0 41 -5,-2.6 3,-1.3 1,-0.3 6,-0.4 0.806 65.3 64.4 -66.8 -25.5 -22.5 -13.2 19.8 54 57 A Q G 3 S+ 0 0 21 1,-0.2 -1,-0.3 -6,-0.2 9,-0.1 0.634 100.4 53.6 -65.8 -16.9 -19.0 -14.5 20.9 55 58 A K G < S+ 0 0 125 -3,-1.8 -1,-0.2 4,-0.1 -2,-0.2 0.346 84.4 112.4 -96.9 3.1 -19.7 -12.8 24.3 56 59 A T S <> S- 0 0 15 -3,-1.3 4,-2.4 -4,-0.2 5,-0.2 -0.398 80.0-118.1 -73.3 153.9 -23.1 -14.6 24.8 57 60 A P H > S+ 0 0 95 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.831 114.3 58.2 -61.3 -26.1 -23.3 -17.1 27.6 58 61 A E H > S+ 0 0 37 2,-0.2 4,-0.5 1,-0.2 -52,-0.2 0.946 110.0 40.1 -69.9 -45.9 -24.0 -19.8 25.0 59 62 A F H >> S+ 0 0 0 -6,-0.4 4,-2.1 1,-0.2 3,-1.9 0.954 114.2 53.2 -66.4 -46.9 -20.8 -19.2 23.0 60 63 A L H 3< S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.760 94.7 70.7 -62.4 -22.8 -18.7 -18.8 26.2 61 64 A S H 3< S+ 0 0 57 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.798 110.5 32.7 -64.2 -25.7 -20.0 -22.1 27.4 62 65 A L H << S+ 0 0 14 -3,-1.9 -2,-0.2 -4,-0.5 -1,-0.2 0.861 138.2 17.9 -93.0 -49.5 -17.9 -23.8 24.7 63 66 A N >< - 0 0 5 -4,-2.1 3,-2.7 1,-0.1 -1,-0.2 -0.837 61.2-171.9-124.5 94.5 -15.0 -21.3 24.6 64 67 A P T 3 S+ 0 0 94 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.727 86.0 68.9 -56.7 -21.2 -14.7 -19.1 27.7 65 68 A N T 3 S- 0 0 107 2,-0.1 3,-0.1 -3,-0.1 -5,-0.1 0.609 103.0-132.3 -66.9 -19.0 -12.0 -17.3 25.8 66 69 A G < + 0 0 12 -3,-2.7 2,-0.3 1,-0.2 -12,-0.1 0.723 60.8 127.0 72.0 24.5 -14.6 -15.9 23.3 67 70 A K - 0 0 134 -4,-0.1 -1,-0.2 2,-0.1 19,-0.1 -0.837 50.2 -98.0-114.9 153.2 -12.6 -16.8 20.2 68 71 A I S S+ 0 0 15 -2,-0.3 19,-0.2 -3,-0.1 -46,-0.2 -0.706 80.2 55.1-103.0 160.3 -13.3 -18.7 17.0 69 72 A P + 0 0 1 0, 0.0 17,-0.8 0, 0.0 2,-0.3 0.629 61.2 154.9 -82.7 158.9 -13.0 -21.3 15.7 70 73 A A E -BC 21 85A 0 -49,-1.9 -49,-3.0 15,-0.2 2,-0.3 -0.968 17.6-166.0-136.7 151.2 -14.5 -23.9 18.1 71 74 A I E -BC 20 84A 0 13,-2.7 13,-2.7 -2,-0.3 2,-0.4 -0.922 17.6-153.9-128.5 159.0 -16.0 -27.4 17.3 72 75 A I E -BC 19 83A 0 -53,-1.9 -53,-2.8 -2,-0.3 11,-0.2 -0.966 13.0-161.6-124.7 118.3 -18.1 -30.0 19.0 73 76 A D E > - C 0 82A 1 9,-2.7 9,-2.2 -2,-0.4 3,-0.7 -0.891 2.8-164.6 -93.3 108.7 -17.4 -33.5 17.5 74 77 A P T 3 S+ 0 0 16 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.753 89.4 55.1 -64.0 -22.7 -20.4 -35.6 18.6 75 78 A N T 3 S+ 0 0 83 7,-0.1 4,-0.1 -59,-0.1 3,-0.1 -0.462 84.5 148.6-104.8 54.5 -18.3 -38.7 17.7 76 79 A G X - 0 0 5 4,-1.1 3,-1.6 -3,-0.7 4,-0.3 -0.032 57.5 -45.2 -81.8-175.2 -15.4 -37.9 20.0 77 80 A P G > S+ 0 0 90 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 -0.245 133.0 15.3 -54.3 138.6 -13.0 -40.2 21.8 78 81 A G G 3 S- 0 0 66 1,-0.2 -2,-0.1 -3,-0.1 -3,-0.0 0.721 128.6 -79.0 66.2 23.6 -14.9 -43.1 23.5 79 82 A D G < S+ 0 0 141 -3,-1.6 -1,-0.2 1,-0.2 -4,-0.0 0.843 101.6 121.6 46.1 43.4 -17.9 -42.2 21.4 80 83 A K S < S- 0 0 150 -3,-0.9 -4,-1.1 -4,-0.3 -1,-0.2 -0.901 73.1 -94.2-118.7 153.8 -18.9 -39.2 23.6 81 84 A P - 0 0 54 0, 0.0 2,-0.4 0, 0.0 -6,-0.1 -0.407 38.3-157.2 -66.4 147.8 -19.1 -35.6 22.2 82 85 A L E -C 73 0A 54 -9,-2.2 -9,-2.7 -2,-0.1 2,-0.4 -0.993 4.8-155.5-130.2 121.9 -16.0 -33.5 22.6 83 86 A G E +C 72 0A 27 -2,-0.4 2,-0.4 -11,-0.2 -11,-0.2 -0.823 23.3 174.8 -94.7 135.3 -16.0 -29.7 22.6 84 87 A L E +C 71 0A 41 -13,-2.7 -13,-2.7 -2,-0.4 2,-0.2 -0.997 13.7 179.4-147.1 134.3 -12.7 -28.2 21.6 85 88 A F E +C 70 0A 71 -2,-0.4 -15,-0.2 -15,-0.2 4,-0.1 -0.731 44.4 78.3-122.9 178.3 -11.3 -24.8 20.9 86 89 A E S > S- 0 0 80 -17,-0.8 4,-2.4 -2,-0.2 5,-0.2 0.725 70.1-125.3 83.7 108.2 -7.9 -23.4 19.9 87 90 A S H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.833 107.6 51.9 -55.9 -37.0 -7.2 -23.9 16.1 88 91 A G H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.935 110.8 47.2 -63.8 -46.6 -3.9 -25.8 16.6 89 92 A A H > S+ 0 0 34 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.905 113.4 50.4 -58.1 -41.9 -5.4 -28.3 19.0 90 93 A I H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.904 108.9 49.9 -67.3 -45.6 -8.3 -28.7 16.6 91 94 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.921 113.8 46.0 -59.9 -44.4 -6.1 -29.3 13.6 92 95 A Q H X S+ 0 0 75 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.924 112.0 51.1 -63.2 -45.6 -4.1 -31.9 15.5 93 96 A Y H X S+ 0 0 34 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.921 112.9 45.3 -55.0 -49.9 -7.3 -33.5 16.8 94 97 A L H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 6,-0.3 0.855 110.0 54.6 -66.3 -34.8 -8.7 -33.8 13.3 95 98 A A H X>S+ 0 0 2 -4,-2.2 4,-1.5 -5,-0.2 5,-0.8 0.913 113.7 42.3 -62.4 -43.1 -5.4 -35.1 11.9 96 99 A E H <5S+ 0 0 128 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.893 111.2 54.7 -71.6 -41.6 -5.4 -37.9 14.4 97 100 A K H <5S+ 0 0 79 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.885 123.0 28.2 -57.2 -38.8 -9.1 -38.6 14.0 98 101 A T H <5S- 0 0 33 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.584 95.4-130.4-100.3 -14.9 -8.7 -39.1 10.3 99 102 A G T <5S+ 0 0 72 -4,-1.5 2,-0.3 1,-0.2 -3,-0.2 0.727 70.2 121.4 62.0 23.0 -5.1 -40.3 10.0 100 103 A Q < + 0 0 75 -5,-0.8 -1,-0.2 -6,-0.3 -2,-0.2 -0.847 50.9 24.1-117.6 150.4 -4.6 -37.6 7.3 101 104 A F S S+ 0 0 31 -2,-0.3 53,-2.5 1,-0.2 54,-0.3 0.661 89.7 100.1 75.6 25.3 -2.4 -34.5 6.8 102 105 A L S S- 0 0 32 51,-0.2 -1,-0.2 -3,-0.2 7,-0.1 -0.983 77.2-106.5-126.2 147.3 0.6 -35.4 9.0 103 106 A P - 0 0 1 0, 0.0 6,-0.0 0, 0.0 9,-0.0 -0.203 22.2-128.3 -62.4 163.2 3.9 -36.9 7.7 104 107 A A S S+ 0 0 91 4,-0.0 5,-0.0 5,-0.0 3,-0.0 0.863 85.9 86.7 -78.5 -38.3 4.5 -40.6 8.4 105 108 A D S > S- 0 0 73 1,-0.1 4,-2.1 4,-0.0 5,-0.1 -0.447 75.7-139.4 -71.2 125.9 8.0 -40.0 9.9 106 109 A P H > S+ 0 0 86 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.889 101.3 50.3 -52.4 -47.0 7.9 -39.3 13.7 107 110 A A H > S+ 0 0 61 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.941 113.0 46.6 -59.4 -45.9 10.6 -36.5 13.6 108 111 A R H > S+ 0 0 55 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.828 106.1 59.6 -68.5 -29.6 8.8 -34.7 10.7 109 112 A R H X S+ 0 0 86 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.940 107.4 46.1 -60.1 -46.5 5.5 -35.1 12.6 110 113 A W H X S+ 0 0 179 -4,-2.0 4,-0.6 1,-0.2 3,-0.5 0.924 111.2 52.1 -62.4 -41.8 6.9 -33.1 15.5 111 114 A Q H >< S+ 0 0 79 -4,-2.1 3,-1.1 1,-0.2 4,-0.4 0.862 101.5 61.8 -63.2 -35.9 8.4 -30.5 13.1 112 115 A T H >< S+ 0 0 0 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.886 96.2 60.2 -53.6 -42.1 4.9 -30.1 11.5 113 116 A L H >< S+ 0 0 39 -4,-1.2 3,-1.5 -3,-0.5 4,-0.3 0.740 88.2 72.7 -61.6 -25.3 3.5 -28.9 14.8 114 117 A Q G X< S+ 0 0 126 -3,-1.1 3,-0.8 -4,-0.6 -1,-0.3 0.813 94.0 55.7 -56.9 -32.7 6.0 -25.9 14.8 115 118 A W G X S+ 0 0 23 -3,-1.6 3,-0.7 -4,-0.4 4,-0.3 0.452 82.9 81.9 -86.6 -1.1 3.9 -24.3 12.0 116 119 A L G < S+ 0 0 1 -3,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.635 104.2 32.5 -78.2 -12.6 0.5 -24.3 13.8 117 120 A H G < S+ 0 0 117 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.1 -0.511 85.0 117.0-141.1 60.3 1.5 -21.1 15.6 118 121 A F < 0 0 40 -3,-0.7 -2,-0.1 40,-0.1 -3,-0.1 0.906 360.0 360.0 -95.2 -66.9 3.6 -19.4 13.1 119 122 A Q 0 0 72 -4,-0.3 -2,-0.1 14,-0.0 -3,-0.1 0.894 360.0 360.0 -78.2 360.0 1.7 -16.3 12.3 120 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 121 148 A R > 0 0 102 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -34.1 3.0 3.5 12.6 122 149 A P H > + 0 0 116 0, 0.0 4,-2.3 0, 0.0 3,-0.4 0.970 360.0 37.8 -52.7 -57.6 0.3 0.9 12.9 123 150 A L H > S+ 0 0 90 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.849 114.0 57.2 -65.4 -34.3 0.4 -0.1 9.2 124 151 A Q H > S+ 0 0 159 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.855 109.5 45.3 -63.0 -37.9 4.2 0.2 9.2 125 152 A R H X S+ 0 0 61 -4,-2.5 4,-2.5 -3,-0.4 -2,-0.2 0.889 113.0 49.7 -70.6 -43.5 4.4 -2.3 12.0 126 153 A Y H X S+ 0 0 90 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.891 113.1 47.4 -63.3 -39.8 2.0 -4.7 10.4 127 154 A V H X S+ 0 0 22 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.920 111.6 49.6 -68.3 -45.4 3.9 -4.5 7.1 128 155 A A H X S+ 0 0 62 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.922 114.7 44.6 -60.3 -42.2 7.3 -5.0 8.8 129 156 A E H X S+ 0 0 87 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.925 112.2 51.6 -70.1 -42.2 6.0 -8.1 10.7 130 157 A S H X S+ 0 0 5 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.893 111.2 48.8 -58.0 -42.6 4.2 -9.5 7.6 131 158 A K H X S+ 0 0 105 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.886 110.0 51.0 -64.9 -41.3 7.5 -9.1 5.7 132 159 A R H X S+ 0 0 137 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.937 113.5 44.9 -64.0 -45.8 9.5 -10.8 8.4 133 160 A L H X S+ 0 0 11 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.908 111.2 51.9 -63.4 -46.3 7.1 -13.8 8.5 134 161 A L H X S+ 0 0 2 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.859 106.7 56.3 -57.5 -35.8 6.9 -14.1 4.7 135 162 A G H X S+ 0 0 36 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.898 106.9 48.2 -64.7 -40.8 10.8 -14.2 4.7 136 163 A V H X S+ 0 0 57 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.944 114.2 45.8 -61.0 -48.7 10.7 -17.2 7.1 137 164 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.894 110.6 53.9 -62.8 -40.6 8.2 -19.0 4.9 138 165 A E H X S+ 0 0 29 -4,-2.6 4,-0.8 -5,-0.2 -1,-0.2 0.937 109.2 48.5 -58.9 -45.9 10.2 -18.1 1.8 139 166 A A H < S+ 0 0 74 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.893 113.5 47.4 -62.4 -42.1 13.3 -19.6 3.3 140 167 A R H < S+ 0 0 45 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.877 111.5 49.5 -65.1 -39.9 11.4 -22.8 4.3 141 168 A L H >< S+ 0 0 2 -4,-2.5 3,-2.1 -5,-0.2 2,-0.6 0.489 76.5 116.4 -87.8 -3.2 9.8 -23.2 0.9 142 169 A D T 3< S+ 0 0 100 -4,-0.8 3,-0.1 -3,-0.5 -4,-0.0 -0.568 97.5 0.7 -65.7 110.7 12.9 -22.8 -1.2 143 170 A G T 3 S+ 0 0 70 -2,-0.6 2,-0.4 1,-0.2 -1,-0.3 0.655 114.9 105.7 81.5 18.0 13.2 -26.3 -2.8 144 171 A R < - 0 0 69 -3,-2.1 -1,-0.2 1,-0.1 6,-0.1 -0.995 57.8-155.5-129.1 138.8 10.0 -27.6 -1.2 145 172 A Q S S+ 0 0 99 -2,-0.4 2,-0.2 -3,-0.1 5,-0.2 0.944 89.1 9.1 -68.2 -51.5 6.6 -28.3 -2.6 146 173 A W B > S-D 149 0B 14 3,-2.3 3,-1.6 44,-0.0 5,-0.1 -0.695 93.6 -91.8-120.3 174.5 4.9 -27.9 0.8 147 174 A I T 3 S+ 0 0 0 1,-0.3 2,-0.1 -2,-0.2 5,-0.1 0.885 131.5 42.8 -56.3 -37.6 6.2 -26.7 4.2 148 175 A M B > S-E 151 0C 0 3,-0.7 3,-1.8 1,-0.2 -1,-0.3 -0.349 117.7-114.6-105.3 47.8 7.0 -30.4 4.9 149 176 A D B < S+D 146 0B 61 -3,-1.6 -3,-2.3 1,-0.3 -1,-0.2 -0.381 89.8 1.7 65.3-121.1 8.4 -31.2 1.5 150 177 A A T 3 S+ 0 0 73 -2,-0.2 2,-0.6 -5,-0.2 -1,-0.3 0.662 116.4 87.7 -75.0 -16.8 6.4 -33.6 -0.6 151 178 A D B < -E 148 0C 64 -3,-1.8 -3,-0.7 -5,-0.1 2,-0.5 -0.760 68.2-146.7 -92.3 121.1 3.7 -34.0 2.1 152 179 A Y + 0 0 23 -2,-0.6 2,-0.2 -6,-0.1 -51,-0.2 -0.729 39.4 165.1 -79.5 126.2 0.8 -31.6 2.3 153 180 A T >> - 0 0 0 -2,-0.5 4,-1.9 -53,-0.0 3,-0.9 -0.747 57.0 -81.4-136.3 176.3 0.0 -31.2 5.9 154 181 A I H 3> S+ 0 0 0 -53,-2.5 4,-2.1 -2,-0.2 5,-0.1 0.719 120.1 69.7 -53.0 -22.7 -1.8 -29.3 8.7 155 182 A A H 3> S+ 0 0 0 -54,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.925 104.3 38.7 -61.1 -47.5 1.2 -26.9 8.4 156 183 A D H X> S+ 0 0 0 -3,-0.9 4,-3.0 2,-0.2 3,-0.8 0.914 115.0 54.1 -66.6 -42.3 0.0 -25.7 5.0 157 184 A I H 3< S+ 0 0 1 -4,-1.9 4,-0.4 1,-0.3 -2,-0.2 0.847 109.0 49.8 -61.6 -34.5 -3.6 -25.8 6.1 158 185 A A H 3< S+ 0 0 1 -4,-2.1 -1,-0.3 -5,-0.2 4,-0.2 0.724 121.6 31.2 -75.1 -22.5 -2.7 -23.6 9.1 159 186 A T H S+ 0 0 4 -4,-0.4 4,-2.4 -5,-0.2 -1,-0.2 0.886 108.7 53.1 -63.8 -39.5 -5.4 -18.6 4.6 162 189 A W H > S+ 0 0 27 -136,-0.3 4,-2.1 -4,-0.2 -1,-0.2 0.939 112.1 43.6 -61.0 -50.3 -3.2 -16.2 6.5 163 190 A V H X S+ 0 0 0 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.936 112.1 54.3 -61.0 -47.1 -1.0 -15.5 3.5 164 191 A R H < S+ 0 0 95 -4,-2.6 3,-0.3 -5,-0.2 -2,-0.2 0.908 113.7 42.3 -50.2 -44.0 -4.1 -15.3 1.2 165 192 A N H >< S+ 0 0 83 -4,-2.4 3,-1.9 1,-0.2 4,-0.5 0.827 103.4 66.0 -74.8 -33.3 -5.6 -12.6 3.5 166 193 A L H 3< S+ 0 0 2 -4,-2.1 3,-0.2 1,-0.3 -1,-0.2 0.834 113.1 33.5 -57.7 -34.8 -2.3 -10.7 4.0 167 194 A I T 3< S+ 0 0 21 -4,-1.3 6,-0.3 -3,-0.3 -1,-0.3 -0.020 93.0 104.9-110.0 23.3 -2.4 -9.8 0.3 168 195 A G < + 0 0 58 -3,-1.9 -2,-0.2 4,-0.1 -1,-0.1 0.900 65.9 66.3 -75.5 -42.9 -6.2 -9.6 0.1 169 196 A F S >> S- 0 0 99 -4,-0.5 3,-2.0 -3,-0.2 4,-0.5 -0.312 98.1 -78.3 -90.2 164.4 -6.6 -5.8 0.1 170 197 A Y T 34 S+ 0 0 234 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 -0.364 116.8 7.5 -62.8 124.1 -5.7 -3.1 -2.5 171 198 A G T 3> S+ 0 0 22 -2,-0.2 4,-2.6 -4,-0.1 -1,-0.3 0.252 96.0 113.0 91.8 -12.5 -2.0 -2.3 -2.3 172 199 A A H <> S+ 0 0 2 -3,-2.0 4,-2.0 1,-0.2 6,-0.2 0.921 74.6 49.9 -64.5 -47.1 -1.2 -5.1 0.2 173 200 A R H <>S+ 0 0 92 -4,-0.5 5,-2.6 -6,-0.3 4,-0.4 0.920 114.1 46.6 -53.4 -47.4 0.9 -7.2 -2.2 174 201 A E H >45S+ 0 0 129 1,-0.2 3,-1.0 3,-0.2 -2,-0.2 0.912 108.8 55.1 -64.3 -43.0 2.9 -4.1 -3.1 175 202 A L H 3<5S+ 0 0 78 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.872 115.9 36.6 -58.3 -41.2 3.3 -3.0 0.5 176 203 A V T 3<5S- 0 0 5 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.375 108.7-122.1 -93.7 5.0 4.8 -6.4 1.6 177 204 A A T X 5 + 0 0 30 -3,-1.0 3,-1.5 -4,-0.4 4,-0.5 0.860 51.1 163.7 55.8 42.0 6.8 -6.8 -1.7 178 205 A F G > < + 0 0 2 -5,-2.6 3,-1.4 1,-0.3 -4,-0.1 0.840 66.7 56.4 -57.7 -40.0 5.0 -10.0 -2.3 179 206 A D G 3 S+ 0 0 87 -6,-0.3 -1,-0.3 1,-0.3 -5,-0.1 0.556 96.2 65.6 -78.7 -4.8 5.9 -10.2 -6.0 180 207 A E G < S+ 0 0 163 -3,-1.5 -1,-0.3 -4,-0.0 -2,-0.2 0.562 90.2 84.6 -85.7 -13.1 9.6 -10.0 -5.2 181 208 A L < - 0 0 39 -3,-1.4 -46,-0.0 -4,-0.5 -4,-0.0 -0.370 56.9-172.5 -75.9 167.1 9.3 -13.3 -3.5 182 209 A T S > S+ 0 0 94 -2,-0.1 4,-1.3 3,-0.1 -1,-0.1 0.653 75.2 39.8-122.8 -50.7 9.5 -16.6 -5.4 183 210 A H H > S+ 0 0 50 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.875 111.4 52.7 -81.4 -40.7 8.7 -19.6 -3.3 184 211 A V H > S+ 0 0 0 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.951 109.2 50.3 -60.9 -48.3 5.7 -18.2 -1.2 185 212 A P H > S+ 0 0 28 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.908 113.0 46.4 -56.9 -41.9 3.8 -17.1 -4.4 186 213 A A H X S+ 0 0 37 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.924 114.1 46.9 -67.3 -44.6 4.2 -20.5 -6.0 187 214 A W H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.916 110.6 52.8 -62.6 -42.4 3.2 -22.4 -2.9 188 215 A L H X S+ 0 0 10 -4,-3.1 4,-3.0 1,-0.2 -2,-0.2 0.925 109.6 50.2 -59.8 -43.7 0.2 -20.1 -2.4 189 216 A E H X S+ 0 0 152 -4,-2.2 4,-1.1 -5,-0.2 -1,-0.2 0.910 110.2 49.4 -58.7 -44.9 -0.8 -20.9 -6.0 190 217 A R H < S+ 0 0 79 -4,-2.3 3,-0.3 1,-0.2 4,-0.2 0.920 114.3 45.8 -60.7 -42.9 -0.5 -24.7 -5.4 191 218 A G H >< S+ 0 0 0 -4,-2.6 3,-1.7 1,-0.2 6,-0.3 0.926 110.5 50.9 -69.1 -45.9 -2.6 -24.4 -2.2 192 219 A L H 3< S+ 0 0 54 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.653 99.6 66.9 -69.4 -14.9 -5.3 -22.3 -3.7 193 220 A A T 3< S+ 0 0 65 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.529 79.5 98.2 -75.8 -12.6 -5.7 -24.7 -6.6 194 221 A R S X> S- 0 0 71 -3,-1.7 4,-2.4 -4,-0.2 3,-0.6 -0.702 72.1-144.3 -79.8 126.1 -7.0 -27.3 -4.1 195 222 A P H 3> S+ 0 0 77 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.864 99.3 55.7 -61.5 -34.4 -10.8 -27.5 -4.2 196 223 A A H 3> S+ 0 0 7 2,-0.2 4,-2.6 1,-0.2 -160,-0.2 0.858 109.0 48.5 -61.2 -37.7 -11.0 -28.1 -0.4 197 224 A V H <> S+ 0 0 0 -3,-0.6 4,-2.1 -6,-0.3 -1,-0.2 0.925 109.4 52.1 -66.4 -47.0 -9.0 -25.0 0.2 198 225 A Q H < S+ 0 0 98 -4,-2.4 4,-0.3 1,-0.2 -2,-0.2 0.917 115.0 42.5 -55.4 -44.4 -11.2 -23.0 -2.2 199 226 A R H >< S+ 0 0 119 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.936 112.2 52.1 -67.0 -50.4 -14.3 -24.2 -0.3 200 227 A G H >< S+ 0 0 0 -4,-2.6 3,-1.7 1,-0.3 -167,-0.2 0.815 97.7 66.6 -58.7 -33.6 -12.9 -23.8 3.2 201 228 A L T 3< S+ 0 0 8 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.677 104.5 44.4 -62.8 -18.6 -11.9 -20.2 2.6 202 229 A E T < S+ 0 0 103 -3,-1.6 -1,-0.3 -4,-0.3 4,-0.2 0.289 90.7 139.7-107.9 9.6 -15.5 -19.2 2.3 203 230 A I < + 0 0 23 -3,-1.7 -171,-0.2 -4,-0.1 -180,-0.2 -0.885 57.7 26.0-120.5 134.4 -16.9 -21.1 5.3 204 231 A P S S- 0 0 4 0, 0.0 2,-0.4 0, 0.0 -157,-0.1 0.662 96.8-114.9 -72.7 159.3 -18.9 -20.2 7.3 205 232 A K 0 0 158 1,-0.1 -159,-0.2 -2,-0.1 -2,-0.1 -0.492 360.0 360.0 -62.3 114.5 -20.8 -17.7 5.2 206 233 A R 0 0 118 -2,-0.4 -1,-0.1 -4,-0.2 -3,-0.0 0.896 360.0 360.0 -48.7 360.0 -20.1 -14.3 6.9