==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-FEB-13 4JBB . COMPND 2 MOLECULE: PUTATIVE GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIA . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL,E.WASHIN . 208 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10614.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 67.3 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 . 10 4.8 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 . 0 0.0 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 . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 40.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.4 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 2 0 0 1 0 2 1 0 1 0 1 1 0 0 0 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 . 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 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 3 A Q 0 0 139 0, 0.0 2,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 108.2 46.2 -5.8 21.8 2 4 A P - 0 0 29 0, 0.0 2,-0.7 0, 0.0 60,-0.0 -0.367 360.0-116.2 -63.3 147.6 46.3 -2.3 23.5 3 5 A V - 0 0 93 28,-0.0 60,-2.9 -2,-0.0 2,-0.5 -0.804 36.6-164.5 -86.9 116.1 43.1 -0.4 23.9 4 6 A I E -A 62 0A 6 -2,-0.7 28,-2.8 26,-0.3 2,-0.4 -0.898 10.5-176.8-111.2 131.1 43.4 2.7 21.8 5 7 A T E -Ab 61 32A 12 56,-2.4 56,-3.0 -2,-0.5 2,-0.5 -0.996 8.4-160.9-127.6 127.6 41.1 5.8 22.1 6 8 A L E -Ab 60 33A 0 26,-2.8 28,-2.9 -2,-0.4 2,-0.5 -0.946 9.4-149.7-107.5 124.4 41.2 8.9 19.9 7 9 A W E +Ab 59 34A 30 52,-2.8 52,-0.8 -2,-0.5 2,-0.3 -0.856 21.6 178.0 -95.5 124.7 39.6 12.1 21.2 8 10 A S E - b 0 35A 0 26,-2.7 28,-2.2 -2,-0.5 2,-0.1 -0.740 36.5 -95.3-114.7 160.5 38.3 14.4 18.5 9 11 A D E > - b 0 36A 12 -2,-0.3 3,-1.4 26,-0.2 28,-0.2 -0.468 47.0-108.3 -65.1 155.5 36.4 17.7 18.4 10 12 A A T 3 S+ 0 0 36 26,-1.3 27,-0.1 1,-0.3 -1,-0.1 0.708 117.6 49.9 -66.0 -22.4 32.7 17.1 18.1 11 13 A D T 3 S- 0 0 97 196,-0.0 -1,-0.3 0, 0.0 26,-0.1 0.558 101.4-129.0 -88.0 -12.7 32.5 18.3 14.5 12 14 A F S < S+ 0 0 38 -3,-1.4 195,-0.2 1,-0.1 -2,-0.1 0.877 74.1 123.9 58.2 38.6 35.4 16.1 13.3 13 15 A F + 0 0 47 112,-0.0 111,-0.1 194,-0.0 110,-0.1 0.554 29.1 116.0 -99.2 -14.2 36.8 19.3 11.8 14 16 A S > - 0 0 13 1,-0.2 4,-1.9 -5,-0.1 5,-0.1 -0.369 51.8-157.5 -64.8 130.4 40.3 19.3 13.5 15 17 A P H > S+ 0 0 18 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.780 96.7 53.3 -73.3 -22.7 43.2 18.9 11.0 16 18 A Y H > S+ 0 0 62 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.886 107.6 48.4 -80.8 -41.0 45.3 17.6 13.9 17 19 A V H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.926 109.5 55.4 -60.1 -43.2 42.7 14.9 14.9 18 20 A M H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 5,-0.2 0.920 103.1 55.0 -56.1 -42.5 42.7 14.1 11.2 19 21 A S H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.921 112.7 41.6 -59.4 -45.9 46.5 13.5 11.2 20 22 A V H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.924 112.9 53.1 -67.4 -45.9 46.2 11.0 14.0 21 23 A Y H X S+ 0 0 4 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.916 110.4 48.5 -52.8 -49.6 43.1 9.3 12.6 22 24 A V H X S+ 0 0 0 -4,-2.9 4,-2.9 -5,-0.2 5,-0.2 0.921 109.1 52.6 -58.4 -46.9 45.0 8.8 9.3 23 25 A A H X S+ 0 0 0 -4,-2.1 4,-1.4 -5,-0.2 -2,-0.2 0.925 110.8 47.7 -56.6 -46.0 48.1 7.4 11.1 24 26 A L H <>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 4,-0.4 0.924 113.9 47.0 -61.4 -46.5 45.9 4.9 12.9 25 27 A Q H ><5S+ 0 0 48 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.907 108.3 54.3 -63.4 -43.2 44.1 3.9 9.7 26 28 A E H 3<5S+ 0 0 37 -4,-2.9 61,-0.2 1,-0.3 -1,-0.2 0.801 113.2 43.4 -64.0 -29.4 47.3 3.5 7.7 27 29 A K T 3<5S- 0 0 5 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.429 109.1-126.2 -91.5 -1.4 48.7 1.1 10.3 28 30 A S T < 5 + 0 0 104 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.850 50.7 164.6 57.5 36.1 45.3 -0.7 10.5 29 31 A L < - 0 0 11 -5,-2.5 2,-0.2 -6,-0.2 -1,-0.2 -0.709 36.8-126.1 -83.3 130.3 45.3 -0.2 14.3 30 32 A P + 0 0 97 0, 0.0 -26,-0.3 0, 0.0 2,-0.3 -0.552 42.5 158.0 -75.9 141.6 41.9 -0.7 15.9 31 33 A F - 0 0 45 -2,-0.2 2,-0.4 -28,-0.1 -26,-0.2 -0.990 39.5-118.5-159.2 160.1 40.6 2.2 18.1 32 34 A T E -b 5 0A 74 -28,-2.8 -26,-2.8 -2,-0.3 2,-0.5 -0.896 25.6-142.0-103.6 137.7 37.6 3.9 19.6 33 35 A L E +b 6 0A 54 -2,-0.4 2,-0.3 -28,-0.2 -26,-0.2 -0.873 23.8 175.0-102.8 123.4 36.7 7.4 18.6 34 36 A K E -b 7 0A 92 -28,-2.9 -26,-2.7 -2,-0.5 2,-0.3 -0.852 13.8-143.3-122.2 162.6 35.4 9.8 21.3 35 37 A T E -b 8 0A 60 -2,-0.3 2,-0.4 -28,-0.2 -26,-0.2 -0.947 13.0-164.4-131.2 150.7 34.5 13.5 21.2 36 38 A V E -b 9 0A 0 -28,-2.2 -26,-1.3 -2,-0.3 2,-1.1 -0.986 28.5-126.7-124.0 140.6 34.7 16.7 23.3 37 39 A D > > - 0 0 46 -2,-0.4 5,-2.3 -28,-0.2 3,-0.7 -0.738 24.6-177.7 -89.0 99.9 32.6 19.7 22.3 38 40 A L G > 5S+ 0 0 67 -2,-1.1 3,-1.0 1,-0.2 -1,-0.2 0.825 79.3 62.5 -66.8 -31.9 35.1 22.6 22.1 39 41 A N G 3 5S+ 0 0 147 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.789 109.1 41.7 -63.9 -29.1 32.4 25.1 21.3 40 42 A R G < 5S- 0 0 206 -3,-0.7 -1,-0.3 0, 0.0 -2,-0.2 0.344 118.1-111.6-100.7 6.2 30.8 24.4 24.7 41 43 A G T X 5 + 0 0 24 -3,-1.0 3,-1.9 -4,-0.3 -3,-0.2 0.711 66.1 147.6 75.7 22.2 34.1 24.3 26.5 42 44 A E G > S+ 0 0 68 -2,-0.4 3,-1.1 1,-0.3 6,-0.1 0.765 105.9 66.4 -53.3 -29.9 41.2 13.1 30.4 50 52 A G G > >S+ 0 0 0 1,-0.3 5,-2.4 2,-0.2 3,-1.0 0.599 78.9 76.8 -76.9 -10.8 42.6 15.8 28.2 51 53 A Y G < 5S+ 0 0 70 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.833 98.9 48.0 -64.2 -29.7 42.2 18.6 30.7 52 54 A A G < 5S+ 0 0 93 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.362 112.8 50.1 -92.3 0.7 45.3 17.2 32.4 53 55 A A T < 5S- 0 0 45 -3,-1.0 -2,-0.1 -4,-0.1 -3,-0.1 0.613 135.0 -50.7 -99.0 -99.4 47.3 16.9 29.2 54 56 A T T 5 - 0 0 65 2,-0.3 -3,-0.2 -4,-0.3 3,-0.1 0.205 69.0-115.0-122.5 11.4 47.3 20.2 27.2 55 57 A R S -AC 4 65A 8 3,-2.9 3,-2.2 -2,-0.4 -58,-0.2 -0.924 68.6 -60.1-127.2 104.0 46.9 3.7 24.6 63 65 A D T 3 S- 0 0 86 -60,-2.9 -58,-0.1 -2,-0.4 -1,-0.1 -0.414 123.3 -12.3 47.9-120.9 45.9 1.7 27.7 64 66 A D T 3 S+ 0 0 164 -2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.368 118.6 95.1 -90.2 6.6 47.0 3.8 30.7 65 67 A F E < -C 62 0A 84 -3,-2.2 -3,-2.9 2,-0.0 2,-0.4 -0.866 53.2-171.0-102.2 128.1 49.1 6.2 28.6 66 68 A A E +C 61 0A 42 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.971 8.1 177.0-123.3 129.6 47.6 9.5 27.4 67 69 A L E -C 60 0A 37 -7,-2.6 -7,-3.0 -2,-0.4 2,-0.2 -0.995 9.9-165.3-139.9 132.9 49.3 11.8 24.9 68 70 A S E +C 59 0A 14 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.560 49.9 72.3-108.1 178.7 48.5 15.0 23.2 69 71 A E S > S- 0 0 73 -11,-0.8 4,-2.5 -2,-0.2 3,-0.4 0.841 70.3-125.3 77.3 107.1 50.0 16.9 20.2 70 72 A S H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.846 108.5 46.0 -48.5 -44.6 49.2 15.2 16.8 71 73 A S H > S+ 0 0 35 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.884 111.8 51.1 -73.2 -34.1 52.8 15.0 15.7 72 74 A A H > S+ 0 0 41 -3,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.914 113.1 48.8 -62.5 -41.3 54.0 13.7 19.1 73 75 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.922 111.9 45.3 -64.2 -50.7 51.2 11.1 18.8 74 76 A T H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.875 112.9 51.2 -66.7 -35.1 52.1 10.0 15.2 75 77 A E H X S+ 0 0 40 -4,-2.2 4,-1.2 -5,-0.2 -1,-0.2 0.928 111.2 49.0 -64.0 -43.5 55.8 9.8 16.1 76 78 A Y H X S+ 0 0 55 -4,-2.2 4,-3.1 -5,-0.2 3,-0.4 0.916 109.1 52.4 -59.5 -46.4 54.9 7.6 19.1 77 79 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.892 107.6 51.4 -57.9 -41.0 52.7 5.4 16.9 78 80 A D H < S+ 0 0 16 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.760 117.1 40.4 -70.7 -25.7 55.5 4.9 14.4 79 81 A E H < S+ 0 0 158 -4,-1.2 3,-0.4 -3,-0.4 -2,-0.2 0.846 119.9 42.0 -84.7 -43.7 57.9 3.9 17.3 80 82 A R H < S+ 0 0 107 -4,-3.1 2,-0.6 1,-0.3 -3,-0.2 0.878 125.7 34.5 -72.2 -42.3 55.4 1.8 19.3 81 83 A F S < S- 0 0 3 -4,-2.4 -1,-0.3 -5,-0.3 -52,-0.0 -0.765 96.6-179.2-113.8 77.7 53.9 0.0 16.3 82 84 A A > - 0 0 38 -2,-0.6 4,-1.7 -3,-0.4 3,-0.4 -0.443 19.1 -68.9 -92.1 153.5 57.0 -0.2 14.2 83 85 A P T 4 S+ 0 0 39 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.407 104.5 34.8 -62.3 152.0 57.8 -1.5 10.7 84 86 A P T 4 S+ 0 0 134 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.982 125.2 43.9 -82.0 -17.0 58.0 -4.1 9.4 85 87 A E T 4 S+ 0 0 149 -3,-0.4 2,-0.3 2,-0.1 -3,-0.1 0.876 126.3 29.1 -56.8 -43.7 55.1 -5.5 11.4 86 88 A W S < S- 0 0 63 -4,-1.7 -59,-0.1 -8,-0.1 2,-0.1 -0.876 102.2 -93.1-113.0 153.3 53.1 -2.3 11.0 87 89 A E - 0 0 132 -2,-0.3 2,-0.2 -61,-0.2 -6,-0.1 -0.372 41.4-121.4 -61.4 135.9 53.2 0.1 8.0 88 90 A R - 0 0 88 1,-0.1 -1,-0.1 -6,-0.1 4,-0.1 -0.593 23.3-173.5 -79.3 142.6 55.7 3.0 8.5 89 91 A I + 0 0 1 -2,-0.2 75,-2.8 -15,-0.1 76,-0.4 0.443 68.4 60.9-116.2 -5.2 54.3 6.5 8.3 90 92 A Y S S- 0 0 2 73,-0.2 7,-0.1 74,-0.1 6,-0.0 -0.938 98.1 -93.2-114.6 148.2 57.6 8.5 8.4 91 93 A P - 0 0 15 0, 0.0 -2,-0.1 0, 0.0 69,-0.1 -0.203 22.4-140.3 -56.1 145.8 60.4 8.1 5.8 92 94 A H S S+ 0 0 140 -4,-0.1 2,-0.2 4,-0.1 -3,-0.0 0.806 79.2 91.6 -75.2 -33.0 63.1 5.5 6.6 93 95 A D S > S- 0 0 81 1,-0.1 4,-2.7 2,-0.0 5,-0.2 -0.463 79.4-133.5 -69.3 133.3 65.8 7.8 5.2 94 96 A L H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.887 103.0 41.4 -52.5 -50.5 67.3 10.1 7.9 95 97 A Q H > S+ 0 0 153 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.887 114.6 49.7 -71.2 -41.8 67.2 13.3 5.8 96 98 A K H > S+ 0 0 94 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.892 111.2 51.2 -63.7 -38.5 63.7 12.7 4.3 97 99 A R H X S+ 0 0 55 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.918 108.9 50.7 -63.7 -43.3 62.4 11.9 7.9 98 100 A A H X S+ 0 0 53 -4,-1.9 4,-2.4 -5,-0.2 -2,-0.2 0.923 110.7 49.5 -59.7 -41.7 63.9 15.2 9.1 99 101 A R H X S+ 0 0 117 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.898 108.1 53.5 -64.2 -40.3 62.2 17.0 6.1 100 102 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.927 110.4 47.2 -58.3 -45.5 58.9 15.3 7.1 101 103 A R H X S+ 0 0 108 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.896 109.6 54.0 -63.1 -39.9 59.3 16.6 10.6 102 104 A Q H X S+ 0 0 95 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.948 109.7 47.3 -56.9 -51.3 60.1 20.1 9.3 103 105 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.942 113.2 47.9 -58.4 -50.6 56.9 20.1 7.2 104 106 A Q H X S+ 0 0 3 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.931 115.6 43.5 -57.6 -45.6 54.8 19.0 10.2 105 107 A A H X S+ 0 0 54 -4,-2.6 4,-0.6 2,-0.2 -1,-0.2 0.887 113.5 51.9 -70.2 -37.6 56.3 21.5 12.6 106 108 A W H >X S+ 0 0 39 -4,-2.7 3,-1.4 -5,-0.3 4,-0.6 0.951 108.7 49.4 -61.9 -51.0 56.1 24.3 10.0 107 109 A L H 3< S+ 0 0 6 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.817 111.4 51.2 -60.7 -33.2 52.4 23.8 9.2 108 110 A R H 3< S+ 0 0 38 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.576 120.2 32.7 -77.6 -13.8 51.6 23.7 12.9 109 111 A S H << S+ 0 0 91 -3,-1.4 2,-0.3 -4,-0.6 -2,-0.2 0.138 115.5 44.5-134.1 16.2 53.4 27.0 13.7 110 112 A D S < S+ 0 0 50 -4,-0.6 5,-0.1 -3,-0.3 29,-0.0 -0.875 81.7 53.7-147.0 177.1 53.1 29.2 10.6 111 113 A L >> + 0 0 0 -2,-0.3 4,-2.2 1,-0.1 3,-1.0 0.771 54.6 159.1 63.9 30.5 50.5 30.3 8.1 112 114 A M H 3> + 0 0 83 1,-0.3 4,-2.4 2,-0.2 5,-0.3 0.882 68.2 59.6 -54.4 -38.9 48.1 31.5 10.7 113 115 A P H 3> S+ 0 0 31 0, 0.0 4,-2.7 0, 0.0 -1,-0.3 0.872 108.2 45.3 -58.9 -36.6 46.2 33.8 8.3 114 116 A I H <> S+ 0 0 0 -3,-1.0 4,-2.0 2,-0.2 -2,-0.2 0.911 111.9 51.6 -69.7 -43.3 45.4 30.7 6.1 115 117 A R H < S+ 0 0 46 -4,-2.2 5,-0.2 1,-0.2 -1,-0.2 0.860 119.2 37.0 -61.9 -32.3 44.3 28.7 9.1 116 118 A E H >< S+ 0 0 145 -4,-2.4 3,-0.6 -5,-0.2 -2,-0.2 0.877 123.1 38.9 -85.5 -44.4 42.0 31.5 10.3 117 119 A E H 3< S+ 0 0 51 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.617 127.9 35.1 -85.1 -13.4 40.7 32.8 6.9 118 120 A R T 3< S+ 0 0 4 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.1 -0.535 86.3 176.4-135.9 61.8 40.4 29.2 5.5 119 121 A S X> - 0 0 38 -3,-0.6 3,-2.3 1,-0.1 4,-0.7 -0.118 49.4 -95.7 -63.7 169.1 39.4 27.2 8.5 120 122 A T H 3>>S+ 0 0 17 1,-0.3 4,-3.2 2,-0.2 5,-0.6 0.580 115.7 82.3 -70.4 -4.4 38.6 23.5 8.2 121 123 A A H 3>5S+ 0 0 24 1,-0.2 6,-2.5 2,-0.2 4,-0.8 0.822 94.4 49.5 -58.8 -31.4 34.9 24.4 8.0 122 124 A V H <>5S+ 0 0 4 -3,-2.3 4,-0.5 4,-0.2 -2,-0.2 0.907 115.5 42.2 -67.9 -44.7 35.9 24.9 4.3 123 125 A V H <5S+ 0 0 14 -4,-0.7 -2,-0.2 1,-0.1 -3,-0.1 0.937 135.5 11.6 -71.5 -47.5 37.6 21.6 4.2 124 126 A F H <5S+ 0 0 18 -4,-3.2 -3,-0.2 -111,-0.1 -1,-0.1 0.553 128.4 49.8-109.2 -15.9 35.2 19.3 6.0 125 127 A G H < - 0 0 46 -20,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.230 36.1 -97.8 -64.1 169.5 43.2 39.5 3.2 134 136 A E H > S+ 0 0 95 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.930 130.8 53.1 -59.5 -40.7 46.7 40.7 2.1 135 137 A A H > S+ 0 0 46 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.919 109.1 49.7 -58.5 -42.7 48.1 38.8 5.2 136 138 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.911 108.9 51.5 -61.5 -43.1 46.2 35.8 3.8 137 139 A R H X S+ 0 0 136 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.882 107.7 53.1 -60.4 -40.6 47.7 36.3 0.4 138 140 A Q H X S+ 0 0 119 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.924 111.2 45.6 -61.4 -45.0 51.2 36.5 1.9 139 141 A S H X S+ 0 0 15 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.912 112.1 51.9 -65.6 -42.2 50.7 33.2 3.7 140 142 A A H X S+ 0 0 5 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.922 108.6 50.7 -58.3 -43.9 49.3 31.6 0.5 141 143 A E H X S+ 0 0 121 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.913 111.0 48.2 -63.5 -41.3 52.3 32.7 -1.5 142 144 A K H X S+ 0 0 98 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.927 112.0 49.9 -64.1 -44.2 54.7 31.2 1.0 143 145 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.939 112.7 47.0 -56.3 -50.7 52.7 28.0 1.1 144 146 A F H X S+ 0 0 24 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.923 113.7 46.3 -57.5 -49.6 52.7 27.8 -2.7 145 147 A A H X S+ 0 0 40 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.906 115.1 47.0 -64.0 -40.5 56.4 28.5 -3.0 146 148 A T H X S+ 0 0 36 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.941 113.3 46.9 -68.5 -47.8 57.4 26.1 -0.3 147 149 A A H X S+ 0 0 0 -4,-2.8 4,-1.8 -5,-0.2 -2,-0.2 0.899 109.8 55.1 -62.0 -39.6 55.2 23.2 -1.6 148 150 A T H < S+ 0 0 71 -4,-2.4 4,-0.4 -5,-0.3 -1,-0.2 0.936 108.8 47.3 -60.4 -44.3 56.5 23.8 -5.1 149 151 A M H >< S+ 0 0 159 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.919 112.3 50.3 -61.9 -43.1 60.1 23.4 -3.9 150 152 A L H 3< S+ 0 0 27 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.814 116.6 40.9 -65.6 -30.8 59.2 20.3 -1.9 151 153 A L T >< S+ 0 0 23 -4,-1.8 3,-2.3 -5,-0.2 -1,-0.2 0.286 78.6 110.5-103.3 10.3 57.5 18.7 -4.9 152 154 A A T < + 0 0 83 -3,-1.0 -1,-0.2 -4,-0.4 -2,-0.1 0.704 63.1 75.5 -62.7 -21.6 60.0 19.8 -7.6 153 155 A H T 3 S- 0 0 109 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.650 104.2-126.5 -63.8 -16.7 61.1 16.1 -8.0 154 156 A G < + 0 0 70 -3,-2.3 -2,-0.1 1,-0.3 -1,-0.1 0.452 61.6 137.0 87.4 2.2 57.8 15.6 -9.9 155 157 A G - 0 0 37 2,-0.2 -1,-0.3 3,-0.1 -2,-0.0 -0.313 64.0-119.2 -79.5 163.8 56.7 12.6 -7.8 156 158 A Q S S+ 0 0 129 4,-0.1 2,-0.3 -2,-0.1 38,-0.1 0.796 96.3 40.0 -71.0 -32.8 53.2 12.0 -6.5 157 159 A N S > S- 0 0 19 3,-0.3 3,-0.8 1,-0.1 -2,-0.2 -0.811 87.1-113.2-118.6 158.2 54.2 12.0 -2.8 158 160 A L T 3 S+ 0 0 4 -2,-0.3 -5,-0.1 1,-0.2 -3,-0.1 0.889 111.6 20.2 -54.1 -45.8 56.7 14.2 -0.9 159 161 A F T 3 S- 0 0 27 2,-0.5 2,-1.1 1,-0.1 -1,-0.2 -0.028 114.1 -93.7-124.6 30.4 59.2 11.5 -0.1 160 162 A G S < S+ 0 0 47 -3,-0.8 -3,-0.3 -69,-0.1 2,-0.1 -0.783 110.1 48.2 94.8 -92.1 58.6 8.7 -2.6 161 163 A E S S- 0 0 165 -2,-1.1 -2,-0.5 1,-0.1 -3,-0.0 -0.481 108.3 -84.9 -74.5 151.6 56.3 6.5 -0.6 162 164 A W - 0 0 22 -2,-0.1 2,-0.3 -4,-0.1 -1,-0.1 -0.196 52.0-178.4 -51.9 140.0 53.3 8.2 1.1 163 165 A S >> - 0 0 2 -3,-0.1 3,-1.8 -72,-0.0 4,-0.8 -0.938 44.0-101.1-136.6 167.1 54.1 9.6 4.5 164 166 A I H 3> S+ 0 0 0 -75,-2.8 4,-1.8 -2,-0.3 3,-0.4 0.810 117.7 67.9 -59.5 -28.7 52.0 11.4 7.2 165 167 A A H 3> S+ 0 0 0 -76,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.819 92.1 60.5 -60.0 -31.1 53.4 14.7 5.9 166 168 A D H <> S+ 0 0 0 -3,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.894 104.2 48.8 -62.1 -42.9 51.5 14.3 2.7 167 169 A A H X S+ 0 0 0 -4,-0.8 4,-2.1 -3,-0.4 -2,-0.2 0.931 113.9 45.9 -62.8 -45.2 48.2 14.2 4.6 168 170 A D H X S+ 0 0 12 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.923 115.6 44.9 -67.8 -43.0 49.1 17.4 6.5 169 171 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.915 112.3 52.5 -67.2 -43.0 50.4 19.3 3.5 170 172 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.2 0.897 108.1 51.3 -58.7 -42.9 47.4 18.2 1.4 171 173 A L H X S+ 0 0 5 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.952 109.6 49.9 -59.3 -48.9 45.0 19.5 4.0 172 174 A M H < S+ 0 0 7 -4,-2.0 4,-0.5 1,-0.2 3,-0.5 0.926 113.5 45.2 -58.3 -46.4 46.7 22.8 4.2 173 175 A L H >X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 3,-1.3 0.869 107.8 58.9 -61.6 -40.8 46.6 23.2 0.4 174 176 A N H 3X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.3 5,-0.3 0.740 87.7 73.3 -66.7 -19.1 42.9 22.1 0.3 175 177 A R H 3< S+ 0 0 11 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.853 113.1 29.1 -55.3 -36.3 41.9 25.0 2.6 176 178 A L H X4>S+ 0 0 1 -3,-1.3 5,-2.1 -4,-0.5 3,-0.7 0.859 120.3 51.8 -89.3 -50.7 42.5 27.0 -0.5 177 179 A V H ><5S+ 0 0 37 -4,-2.5 3,-1.6 1,-0.2 -3,-0.2 0.937 111.4 47.6 -54.8 -48.4 41.6 24.5 -3.3 178 180 A L T 3<5S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.3 -3,-0.1 0.643 105.9 59.0 -75.5 -11.9 38.3 23.5 -1.7 179 181 A N T < 5S- 0 0 18 -3,-0.7 -1,-0.3 -5,-0.3 -2,-0.2 0.541 118.1-110.6 -85.0 -7.8 37.3 27.2 -1.3 180 182 A G T < 5 + 0 0 68 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.583 65.6 153.4 85.2 14.8 37.7 27.8 -5.0 181 183 A D < - 0 0 38 -5,-2.1 2,-0.4 1,-0.1 -1,-0.2 -0.337 55.7 -93.9 -73.5 158.2 40.8 29.9 -4.6 182 184 A K + 0 0 202 -2,-0.1 -1,-0.1 0, 0.0 -5,-0.0 -0.573 53.8 171.2 -72.3 122.7 43.4 30.2 -7.4 183 185 A V - 0 0 21 -2,-0.4 5,-0.1 -6,-0.1 -10,-0.0 -0.994 43.9 -91.7-135.1 137.6 46.1 27.7 -6.7 184 186 A P >> - 0 0 54 0, 0.0 4,-2.3 0, 0.0 3,-1.0 -0.272 40.4-123.0 -51.6 134.9 49.0 26.6 -8.9 185 187 A E H 3> S+ 0 0 154 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.844 108.6 52.7 -53.6 -43.4 47.8 23.7 -11.1 186 188 A A H 3> S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.847 111.9 47.0 -64.7 -33.1 50.6 21.3 -10.0 187 189 A L H <> S+ 0 0 3 -3,-1.0 4,-2.8 2,-0.2 -1,-0.2 0.861 110.7 50.7 -76.5 -38.2 49.7 22.0 -6.3 188 190 A A H X S+ 0 0 25 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.898 110.4 51.6 -63.6 -37.2 46.0 21.6 -6.9 189 191 A D H X S+ 0 0 90 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.936 112.2 45.8 -63.1 -46.4 46.8 18.2 -8.6 190 192 A Y H X S+ 0 0 13 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.944 113.7 48.5 -60.5 -49.8 48.9 17.1 -5.6 191 193 A A H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.911 114.3 45.0 -61.3 -44.9 46.2 18.2 -3.1 192 194 A S H X S+ 0 0 56 -4,-2.6 4,-0.8 2,-0.2 -1,-0.2 0.876 113.4 50.7 -69.1 -36.6 43.4 16.5 -4.9 193 195 A F H >< S+ 0 0 83 -4,-2.2 3,-0.9 -5,-0.3 4,-0.2 0.951 113.3 44.9 -63.0 -49.1 45.4 13.3 -5.5 194 196 A Q H >< S+ 0 0 2 -4,-2.8 3,-1.7 1,-0.2 -2,-0.2 0.838 103.9 63.6 -65.3 -32.3 46.4 13.1 -1.8 195 197 A W H 3< S+ 0 0 25 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.729 91.0 67.1 -68.4 -18.8 42.8 13.9 -0.6 196 198 A Q T << S+ 0 0 139 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.599 70.5 130.7 -73.1 -11.8 41.7 10.6 -2.3 197 199 A R <> - 0 0 83 -3,-1.7 4,-2.8 -4,-0.2 3,-0.3 -0.147 64.8-131.0 -47.3 131.3 43.7 8.7 0.3 198 200 A A H > S+ 0 0 82 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.888 106.5 52.2 -57.8 -41.0 41.4 6.0 1.7 199 201 A S H > S+ 0 0 6 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.884 111.9 46.1 -62.4 -42.0 42.3 7.0 5.3 200 202 A I H > S+ 0 0 0 -3,-0.3 4,-2.7 -6,-0.2 -2,-0.2 0.928 110.2 53.2 -64.4 -46.0 41.5 10.6 4.7 201 203 A Q H X S+ 0 0 88 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.847 105.1 55.1 -63.2 -32.1 38.2 9.8 2.9 202 204 A R H X S+ 0 0 136 -4,-2.0 4,-0.8 -5,-0.2 -1,-0.2 0.915 109.8 46.5 -64.5 -40.7 37.2 7.7 5.9 203 205 A Y H >X S+ 0 0 0 -4,-1.4 3,-1.0 1,-0.2 4,-0.6 0.915 108.0 56.4 -67.7 -41.1 37.7 10.8 8.2 204 206 A V H >< S+ 0 0 40 -4,-2.7 3,-0.9 1,-0.2 4,-0.4 0.899 101.4 58.7 -54.5 -39.7 35.8 13.0 5.7 205 207 A A H >< S+ 0 0 62 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.790 91.1 71.2 -65.0 -26.2 32.9 10.7 6.0 206 208 A L H << S+ 0 0 56 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.842 103.5 38.8 -60.5 -37.3 32.7 11.3 9.8 207 209 A S T << 0 0 34 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.361 360.0 360.0 -97.2 4.6 31.4 14.9 9.5 208 210 A A < 0 0 122 -3,-1.0 -83,-0.0 -4,-0.4 -3,-0.0 -0.291 360.0 360.0 -63.0 360.0 29.1 14.1 6.5