==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 08-OCT-01 1K4J . COMPND 2 MOLECULE: ACYL-HOMOSERINELACTONE SYNTHASE ESAI; . SOURCE 2 ORGANISM_SCIENTIFIC: PANTOEA STEWARTII SUBSP. STEWARTII; . AUTHOR W.T.WATSON,T.D.MINOGUE,D.L.VAL,S.BECK VON BODMAN, . 193 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9754.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 23.8 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 . 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 . 14 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 1 0 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 1 0 2 3 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 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 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 1 399 A H 0 0 68 0, 0.0 193,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 131.7 30.8 -16.4 -1.3 2 1 A M E -A 193 0A 84 191,-0.2 2,-0.5 192,-0.2 42,-0.5 -0.984 360.0-143.9-155.8 141.5 28.5 -16.8 1.7 3 2 A L E -AB 192 43A 0 189,-3.4 189,-3.0 -2,-0.3 2,-0.5 -0.917 14.1-167.2-114.4 117.7 27.3 -14.9 4.7 4 3 A E E -AB 191 42A 45 38,-2.7 38,-3.3 -2,-0.5 2,-0.5 -0.892 6.5-179.7-106.9 127.4 26.6 -16.5 8.1 5 4 A L E +AB 190 41A 0 185,-1.8 185,-2.7 -2,-0.5 2,-0.3 -0.991 24.4 134.5-124.3 122.2 24.7 -14.8 10.9 6 5 A F E - B 0 40A 48 34,-1.5 34,-2.8 -2,-0.5 2,-0.3 -0.951 44.6-106.1-157.8 169.8 24.2 -16.7 14.1 7 6 A D E - B 0 39A 28 -2,-0.3 2,-0.3 32,-0.2 32,-0.2 -0.785 22.1-175.6-113.3 155.9 24.5 -16.2 17.9 8 7 A V E - B 0 38A 10 30,-2.2 30,-2.5 -2,-0.3 2,-0.2 -0.990 23.0-127.4-142.1 142.9 27.0 -17.3 20.6 9 8 A S E >> - B 0 37A 8 -2,-0.3 4,-1.3 28,-0.2 3,-1.0 -0.484 27.1-113.6 -86.6 162.5 26.9 -16.7 24.3 10 9 A Y G >4 S+ 0 0 93 26,-2.2 3,-0.7 23,-0.3 -1,-0.1 0.914 119.4 63.1 -58.9 -41.7 29.7 -15.2 26.2 11 10 A E G 34 S+ 0 0 110 1,-0.3 -1,-0.3 25,-0.3 26,-0.1 0.749 104.5 45.8 -55.0 -28.1 30.0 -18.6 27.8 12 11 A E G <4 0 0 120 -3,-1.0 -1,-0.3 0, 0.0 -2,-0.2 0.723 360.0 360.0 -87.0 -24.4 30.8 -20.0 24.4 13 12 A L << 0 0 93 -4,-1.3 -3,-0.1 -3,-0.7 -2,-0.1 0.575 360.0 360.0 -90.2 360.0 33.3 -17.2 23.8 14 ! 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 15 31 A R > 0 0 128 0, 0.0 4,-0.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -53.8 40.7 -22.4 14.9 16 32 A L H >> + 0 0 144 2,-0.2 4,-1.1 1,-0.2 3,-0.6 0.909 360.0 48.9 -73.2 -45.9 42.8 -19.8 13.1 17 33 A G H 3> S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.792 102.5 63.8 -65.8 -27.8 39.8 -18.1 11.6 18 34 A W H 3> S+ 0 0 115 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.827 105.6 43.1 -67.7 -32.4 38.1 -18.0 15.0 19 35 A E H < S+ 0 0 10 -4,-1.9 3,-2.4 1,-0.2 -2,-0.2 0.978 113.3 45.4 -60.4 -57.3 37.1 -13.0 14.2 22 38 A C H >< S+ 0 0 59 -4,-1.9 3,-2.1 1,-0.3 -2,-0.2 0.880 106.7 59.6 -54.2 -40.8 37.9 -12.2 17.8 23 39 A S T 3< S+ 0 0 85 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.499 108.8 47.2 -67.5 -1.6 40.9 -10.0 16.7 24 40 A Q T < S+ 0 0 35 -3,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.289 95.9 104.1-120.1 5.7 38.2 -8.0 14.8 25 41 A G S < S- 0 0 35 -3,-2.1 2,-0.3 -4,-0.2 -3,-0.0 -0.445 82.1 -87.6 -92.2 164.0 35.7 -7.7 17.6 26 42 A M - 0 0 72 -2,-0.1 2,-0.2 58,-0.1 -1,-0.1 -0.488 48.7-113.3 -66.1 123.1 34.7 -4.9 20.0 27 43 A E - 0 0 146 -2,-0.3 -1,-0.1 1,-0.1 0, 0.0 -0.450 47.9 -98.5 -63.5 127.3 37.1 -4.9 23.0 28 44 A S - 0 0 92 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.351 39.4-171.8 -38.8 167.9 34.9 -5.8 26.0 29 45 A D > - 0 0 46 -3,-0.1 3,-2.2 4,-0.0 -1,-0.1 -0.849 51.0 -64.5-150.5-176.7 33.3 -3.6 28.7 30 46 A E T 3 S+ 0 0 166 1,-0.3 -2,-0.1 -2,-0.3 0, 0.0 0.737 127.8 56.0 -48.9 -29.9 31.4 -4.0 31.9 31 47 A F T 3 S+ 0 0 18 1,-0.1 2,-1.0 27,-0.0 -1,-0.3 0.277 77.4 99.8 -94.3 12.9 28.5 -5.8 30.2 32 48 A D < + 0 0 20 -3,-2.2 -1,-0.1 3,-0.0 3,-0.1 -0.814 59.8 93.2-100.0 94.6 30.5 -8.6 28.5 33 49 A G S > S- 0 0 18 -2,-1.0 3,-2.1 1,-0.1 -23,-0.3 -0.928 81.8 -30.5-163.1-179.1 30.0 -11.6 30.8 34 50 A P T 3 S+ 0 0 97 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.052 124.3 32.1 -44.6 143.7 27.7 -14.7 31.3 35 51 A G T 3 S+ 0 0 33 1,-0.3 2,-0.2 19,-0.1 -3,-0.0 -0.160 91.9 113.9 98.4 -39.6 24.2 -14.1 30.0 36 52 A T < - 0 0 7 -3,-2.1 -26,-2.2 18,-0.1 -1,-0.3 -0.468 49.0-166.7 -68.1 130.3 25.4 -11.7 27.3 37 53 A R E -BC 9 53A 59 16,-2.4 16,-3.1 -28,-0.2 2,-0.3 -0.797 3.5-157.1-116.9 160.9 24.8 -13.1 23.8 38 54 A Y E -BC 8 52A 30 -30,-2.5 -30,-2.2 -2,-0.3 2,-0.5 -0.986 12.5-144.9-138.1 148.1 26.2 -11.9 20.5 39 55 A I E -BC 7 51A 0 12,-2.4 12,-1.5 -2,-0.3 2,-0.4 -0.957 23.8-163.8-108.8 128.6 25.1 -12.2 16.8 40 56 A L E -BC 6 50A 14 -34,-2.8 -34,-1.5 -2,-0.5 2,-0.7 -0.956 11.7-152.8-118.4 135.2 28.2 -12.6 14.5 41 57 A G E -BC 5 49A 0 8,-2.7 7,-3.3 -2,-0.4 8,-1.2 -0.930 22.7-175.5-107.0 112.7 28.1 -12.1 10.8 42 58 A I E +BC 4 47A 17 -38,-3.3 -38,-2.7 -2,-0.7 2,-0.4 -0.935 14.9 177.4-120.0 130.4 30.9 -14.1 9.1 43 59 A C E > S-BC 3 46A 0 3,-2.2 3,-0.9 -2,-0.4 -40,-0.1 -0.972 75.9 -17.4-131.4 116.7 32.0 -14.3 5.5 44 60 A E T 3 S- 0 0 122 -42,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.936 131.1 -46.1 55.0 51.5 35.0 -16.5 4.4 45 61 A G T 3 S+ 0 0 36 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.557 116.6 110.9 72.4 9.2 36.3 -16.8 7.9 46 62 A Q E < -C 43 0A 64 -3,-0.9 -3,-2.2 -26,-0.1 2,-0.7 -0.920 69.6-118.3-125.1 149.6 35.9 -13.1 8.8 47 63 A L E +C 42 0A 4 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.653 35.5 163.7 -78.6 112.3 33.8 -10.9 11.1 48 64 A V E - 0 0 0 -7,-3.3 40,-2.9 -2,-0.7 2,-0.3 0.688 64.9 -8.1-102.4 -21.9 31.9 -8.4 8.9 49 65 A C E +CD 41 87A 0 -8,-1.2 -8,-2.7 38,-0.3 -1,-0.3 -0.986 60.4 169.0-165.1 165.2 29.3 -7.3 11.5 50 66 A S E -CD 40 86A 10 36,-3.4 36,-3.8 -2,-0.3 2,-0.3 -0.983 12.2-160.8-174.1 167.8 27.9 -8.0 14.9 51 67 A V E -C 39 0A 2 -12,-1.5 -12,-2.4 -2,-0.3 2,-0.4 -0.983 18.7-128.3-159.2 151.1 25.7 -6.9 17.8 52 68 A R E -CD 38 83A 2 31,-3.0 31,-2.0 -2,-0.3 2,-0.4 -0.868 12.2-157.2-112.3 140.8 25.4 -7.6 21.4 53 69 A F E +CD 37 82A 2 -16,-3.1 -16,-2.4 -2,-0.4 2,-0.4 -0.948 11.5 178.7-117.6 133.3 22.4 -8.6 23.5 54 70 A T E - D 0 81A 5 27,-2.4 27,-3.1 -2,-0.4 -18,-0.1 -0.985 33.5-108.6-130.6 140.8 22.0 -8.2 27.2 55 71 A S E > - D 0 80A 29 -2,-0.4 3,-0.9 25,-0.2 25,-0.3 -0.417 24.0-128.3 -67.3 142.7 19.0 -9.0 29.4 56 72 A L T 3 S+ 0 0 10 23,-2.4 -1,-0.1 1,-0.2 4,-0.1 0.782 107.9 52.0 -63.4 -28.0 17.0 -6.0 30.7 57 73 A D T 3 S+ 0 0 111 22,-0.3 -1,-0.2 20,-0.2 3,-0.1 0.643 98.5 75.3 -84.8 -13.9 17.2 -7.3 34.3 58 74 A R S < S- 0 0 155 -3,-0.9 5,-0.2 1,-0.1 -4,-0.0 -0.573 108.3 -76.9 -89.3 160.3 21.0 -7.7 34.2 59 75 A P + 0 0 72 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.315 69.1 159.2 -57.5 137.7 23.2 -4.6 34.4 60 76 A N >> - 0 0 0 -4,-0.1 4,-2.4 -3,-0.1 5,-0.7 -0.894 54.8 -86.3-151.0-179.9 23.2 -2.8 31.0 61 77 A M I 4>S+ 0 0 39 -2,-0.3 5,-2.9 3,-0.2 63,-0.0 0.770 122.9 48.1 -65.9 -26.4 23.8 0.5 29.2 62 78 A I I 45S+ 0 0 4 3,-0.2 8,-0.3 1,-0.1 -1,-0.2 0.901 118.4 38.8 -79.7 -43.7 20.2 1.7 29.8 63 79 A T I 45S+ 0 0 45 -5,-0.2 -2,-0.2 -7,-0.1 -1,-0.1 0.738 137.2 9.9 -79.2 -24.4 20.2 0.9 33.5 64 80 A H I ><5S+ 0 0 99 -4,-2.4 3,-2.1 3,-0.1 4,-0.3 0.702 124.2 44.9-118.6 -73.0 23.8 1.9 34.3 65 81 A T I 3 S+ 0 0 122 -3,-2.1 4,-1.2 1,-0.2 3,-0.2 0.941 73.1 52.3 -55.9 -54.2 21.0 5.9 34.0 68 84 A H H 4 S+ 0 0 137 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.787 110.3 51.7 -56.9 -28.3 20.7 9.7 34.4 69 85 A C H 4 S+ 0 0 11 -3,-0.4 -1,-0.2 1,-0.1 -2,-0.2 0.885 123.4 18.7 -78.5 -42.1 19.3 9.9 30.9 70 86 A F H >< S+ 0 0 6 -4,-1.8 3,-1.9 -8,-0.3 -2,-0.2 0.142 78.4 117.5-121.3 22.4 16.5 7.4 30.9 71 87 A S T 3< S+ 0 0 96 -4,-1.2 -1,-0.1 1,-0.3 -3,-0.1 0.507 75.0 64.3 -67.5 -1.2 15.6 6.8 34.6 72 88 A D T 3 S+ 0 0 106 -3,-0.2 2,-0.5 2,-0.1 -1,-0.3 0.281 84.0 93.6-103.6 9.0 12.2 8.2 33.8 73 89 A V S < S- 0 0 28 -3,-1.9 2,-0.4 72,-0.0 -3,-0.1 -0.890 76.9-126.0-107.2 128.7 11.3 5.4 31.4 74 90 A T - 0 0 132 -2,-0.5 -2,-0.1 1,-0.0 -3,-0.0 -0.576 26.9-159.2 -73.7 123.3 9.4 2.3 32.6 75 91 A L - 0 0 49 -2,-0.4 4,-0.1 1,-0.0 -1,-0.0 -0.892 16.5-118.9-109.8 133.7 11.2 -0.9 31.6 76 92 A P - 0 0 52 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.128 19.5-125.1 -57.7 162.9 9.6 -4.3 31.4 77 93 A A S S+ 0 0 88 1,-0.1 2,-0.5 -20,-0.0 -20,-0.2 0.789 98.4 50.6 -80.6 -30.6 10.9 -7.0 33.7 78 94 A Y S S+ 0 0 137 -22,-0.1 2,-0.3 -23,-0.1 -1,-0.1 -0.924 82.3 87.6-112.8 130.3 11.6 -9.3 30.7 79 95 A G - 0 0 6 -2,-0.5 -23,-2.4 -4,-0.1 2,-0.4 -0.965 55.5-104.0 165.9 176.0 13.5 -8.1 27.7 80 96 A T E -D 55 0A 2 41,-0.4 43,-2.4 -2,-0.3 2,-0.5 -0.950 13.7-153.5-131.4 148.4 16.7 -7.6 25.8 81 97 A E E -De 54 123A 2 -27,-3.1 -27,-2.4 -2,-0.4 2,-0.3 -0.989 13.0-153.0-119.7 127.1 18.9 -4.6 25.0 82 98 A S E +De 53 124A 5 41,-2.1 43,-0.5 -2,-0.5 2,-0.3 -0.680 25.9 157.9 -93.2 154.1 21.0 -4.7 21.9 83 99 A S E +D 52 0A 9 -31,-2.0 -31,-3.0 -2,-0.3 3,-0.2 -0.964 42.6 50.5-162.4 174.3 24.2 -2.6 21.8 84 100 A R E - 0 0 57 -2,-0.3 2,-0.5 1,-0.2 -58,-0.1 0.895 67.1-163.7 52.1 45.4 27.6 -2.3 20.2 85 101 A F E - 0 0 54 -34,-0.2 2,-0.5 -3,-0.1 -34,-0.2 -0.456 13.8-169.6 -60.9 113.6 26.0 -2.5 16.8 86 102 A F E +D 50 0A 44 -36,-3.8 -36,-3.4 -2,-0.5 2,-0.4 -0.937 22.9 162.0-121.3 132.7 29.0 -3.2 14.7 87 103 A V E -D 49 0A 21 -2,-0.5 2,-1.1 -38,-0.3 -38,-0.3 -0.968 25.9-150.2-144.0 122.9 29.4 -3.3 10.9 88 104 A D > - 0 0 36 -40,-2.9 4,-2.6 -2,-0.4 5,-0.2 -0.783 15.3-176.3 -94.0 96.3 32.7 -3.1 9.1 89 105 A K H > S+ 0 0 151 -2,-1.1 4,-2.3 1,-0.2 5,-0.2 0.898 80.3 53.3 -59.9 -40.7 31.8 -1.4 5.9 90 106 A A H > S+ 0 0 49 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.926 114.0 41.0 -62.2 -45.4 35.3 -1.7 4.4 91 107 A R H > S+ 0 0 49 2,-0.2 4,-1.6 1,-0.2 5,-0.3 0.879 112.3 54.7 -71.3 -37.4 35.4 -5.5 5.0 92 108 A A H >X S+ 0 0 5 -4,-2.6 4,-4.4 -44,-0.2 3,-0.5 0.955 108.2 50.1 -59.5 -49.1 31.8 -6.1 3.9 93 109 A R H 3X S+ 0 0 131 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.936 110.6 49.3 -52.9 -51.0 32.5 -4.4 0.6 94 110 A A H 3< S+ 0 0 86 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.748 126.0 26.5 -63.6 -26.1 35.6 -6.5 -0.0 95 111 A L H << S+ 0 0 48 -4,-1.6 -2,-0.2 -3,-0.5 -3,-0.2 0.793 131.1 33.6-106.2 -38.6 33.8 -9.8 0.7 96 112 A L H < S- 0 0 13 -4,-4.4 -3,-0.2 -5,-0.3 -2,-0.2 0.251 110.5-115.8-102.9 10.8 30.1 -9.2 -0.1 97 113 A G >< - 0 0 36 -4,-1.1 3,-1.0 -5,-0.4 -1,-0.2 0.185 45.9 -54.8 71.8 160.9 30.8 -6.8 -2.9 98 114 A E T 3 S+ 0 0 126 1,-0.2 -5,-0.0 -4,-0.1 -4,-0.0 -0.373 120.0 26.7 -73.6 151.2 29.8 -3.2 -3.0 99 115 A H T 3 S+ 0 0 159 1,-0.3 -1,-0.2 -2,-0.1 -2,-0.1 0.350 79.2 144.6 79.9 -3.6 26.2 -2.1 -2.3 100 116 A Y < - 0 0 39 -3,-1.0 2,-1.5 1,-0.1 3,-0.3 -0.478 53.2-132.1 -65.3 131.6 25.4 -5.2 -0.3 101 117 A P > + 0 0 15 0, 0.0 4,-2.1 0, 0.0 3,-0.4 -0.359 44.8 156.2 -86.5 60.0 23.0 -4.2 2.5 102 118 A I H > S+ 0 0 11 -2,-1.5 4,-2.3 1,-0.2 5,-0.2 0.842 73.3 59.0 -51.1 -33.1 24.9 -5.8 5.4 103 119 A S H > S+ 0 0 33 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.939 105.4 44.5 -64.0 -49.0 23.1 -3.3 7.6 104 120 A Q H > S+ 0 0 10 -3,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.841 112.3 56.2 -66.1 -30.6 19.6 -4.4 6.7 105 121 A V H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.934 104.5 48.9 -66.5 -48.6 20.7 -8.0 7.1 106 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.860 109.8 53.9 -60.8 -34.5 22.0 -7.6 10.7 107 123 A F H X S+ 0 0 2 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.909 110.7 46.3 -64.0 -40.7 18.6 -6.0 11.4 108 124 A L H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.871 110.6 52.1 -67.5 -40.0 16.9 -9.0 10.0 109 125 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.880 108.3 53.4 -63.0 -37.7 19.2 -11.3 11.9 110 126 A M H X S+ 0 0 3 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.895 110.3 44.5 -64.3 -43.3 18.2 -9.3 15.0 111 127 A V H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.952 115.7 48.1 -66.6 -48.1 14.5 -9.8 14.5 112 128 A N H X S+ 0 0 3 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.852 113.1 46.8 -61.6 -36.9 15.0 -13.5 13.7 113 129 A W H X S+ 0 0 5 -4,-2.4 4,-0.7 -5,-0.2 -1,-0.2 0.870 110.5 54.7 -72.0 -36.3 17.2 -14.1 16.7 114 130 A A H ><>S+ 0 0 0 -4,-1.9 5,-1.8 -5,-0.2 3,-0.9 0.932 108.3 47.0 -63.6 -44.1 14.7 -12.2 18.8 115 131 A Q H ><5S+ 0 0 66 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.900 109.6 54.7 -64.1 -38.8 11.8 -14.5 17.7 116 132 A N H 3<5S+ 0 0 108 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.624 114.7 41.1 -69.4 -13.0 13.9 -17.5 18.3 117 133 A N T <<5S- 0 0 47 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.277 118.9-101.6-120.7 10.8 14.6 -16.3 21.9 118 134 A A T < 5S+ 0 0 64 -3,-1.1 2,-0.4 -4,-0.3 -3,-0.2 0.931 71.9 135.2 71.7 51.5 11.1 -15.0 22.9 119 135 A Y < - 0 0 33 -5,-1.8 -1,-0.2 -8,-0.2 -2,-0.1 -0.978 37.2-165.8-130.9 118.0 11.4 -11.2 22.5 120 136 A G S S+ 0 0 57 -2,-0.4 42,-2.4 1,-0.1 2,-0.3 0.860 78.6 0.0 -69.0 -35.4 8.6 -9.4 20.8 121 137 A N E S- F 0 161A 50 40,-0.2 -41,-0.4 41,-0.1 2,-0.4 -0.904 70.6-121.3-145.5 175.2 10.8 -6.3 20.5 122 138 A I E - F 0 160A 0 38,-2.3 38,-2.6 -2,-0.3 2,-0.3 -0.980 13.1-144.8-128.8 131.7 14.2 -5.0 21.3 123 139 A Y E +eF 81 159A 32 -43,-2.4 -41,-2.1 -2,-0.4 2,-0.3 -0.711 30.9 160.2 -91.7 143.2 15.3 -2.1 23.5 124 140 A T E -eF 82 158A 8 34,-2.0 34,-3.2 -2,-0.3 2,-0.5 -0.992 37.7-133.0-159.4 158.6 18.4 -0.1 22.4 125 141 A I E + F 0 157A 28 -43,-0.5 2,-0.3 -2,-0.3 32,-0.2 -0.978 36.2 175.9-115.1 118.3 20.3 3.2 22.8 126 142 A V E - F 0 156A 14 30,-2.2 30,-2.4 -2,-0.5 2,-0.2 -0.788 27.7-113.4-123.4 168.6 21.5 4.7 19.5 127 143 A S E > - F 0 155A 56 -2,-0.3 4,-3.2 28,-0.2 5,-0.2 -0.525 41.5 -98.1 -91.5 165.0 23.2 7.8 18.2 128 144 A R H > S+ 0 0 89 26,-1.2 4,-2.3 1,-0.2 5,-0.1 0.923 125.7 47.5 -45.0 -55.2 21.5 10.4 16.0 129 145 A A H > S+ 0 0 58 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.915 110.3 49.7 -55.6 -51.0 23.2 8.7 12.9 130 146 A M H > S+ 0 0 44 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.919 110.3 52.8 -58.2 -40.2 22.2 5.2 13.8 131 147 A L H X S+ 0 0 18 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.920 106.2 53.3 -59.8 -41.9 18.7 6.6 14.3 132 148 A K H X S+ 0 0 101 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.932 112.6 44.3 -58.6 -44.1 18.8 8.1 10.8 133 149 A I H X S+ 0 0 74 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.945 111.4 50.9 -65.5 -50.3 19.8 4.6 9.4 134 150 A L H < S+ 0 0 6 -4,-2.9 5,-0.4 1,-0.2 4,-0.3 0.882 112.5 49.5 -54.7 -39.4 17.2 2.7 11.4 135 151 A T H >< S+ 0 0 89 -4,-2.3 3,-1.5 -5,-0.3 -1,-0.2 0.953 111.0 47.5 -65.3 -50.2 14.6 5.1 10.2 136 152 A R H 3< S+ 0 0 207 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.747 98.9 70.8 -63.0 -25.5 15.7 4.8 6.6 137 153 A S T 3< S- 0 0 11 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.639 104.6-124.9 -68.3 -14.5 15.7 1.0 6.8 138 154 A G < + 0 0 28 -3,-1.5 -1,-0.1 -4,-0.3 -3,-0.1 0.172 63.3 142.4 90.1 -19.6 11.9 1.0 7.0 139 155 A W - 0 0 4 -5,-0.4 2,-2.0 1,-0.1 -1,-0.3 -0.361 59.6-123.5 -55.1 130.5 12.0 -1.0 10.3 140 156 A Q + 0 0 131 -3,-0.1 -1,-0.1 21,-0.1 -5,-0.1 -0.325 45.7 172.1 -81.2 59.7 9.1 0.5 12.4 141 157 A I - 0 0 29 -2,-2.0 2,-0.5 -7,-0.2 19,-0.2 -0.099 24.5-137.0 -63.4 162.9 11.3 1.4 15.4 142 158 A K E -G 159 0A 131 17,-2.7 17,-1.7 3,-0.0 2,-0.5 -0.948 3.1-143.3-132.0 114.8 9.9 3.4 18.3 143 159 A V E +G 158 0A 69 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.639 18.2 179.4 -74.7 120.5 11.7 6.3 19.9 144 160 A I E - 0 0 55 13,-3.7 2,-0.3 -2,-0.5 -1,-0.2 0.771 69.9 -6.6 -90.0 -33.0 10.8 6.1 23.6 145 161 A K E -G 157 0A 61 12,-1.3 12,-2.3 -3,-0.1 2,-0.4 -0.871 54.2-144.8-169.0 131.5 13.0 9.1 24.5 146 162 A E E -G 156 0A 86 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.798 32.1-179.3 -92.7 135.2 15.4 11.5 22.9 147 163 A A E -G 155 0A 8 8,-3.1 8,-2.3 -2,-0.4 2,-0.7 -0.910 28.9-118.8-133.7 163.6 18.1 12.5 25.4 148 164 A F E +G 154 0A 116 -2,-0.3 6,-0.2 6,-0.2 3,-0.0 -0.906 21.7 178.9-108.6 111.5 21.1 14.8 25.3 149 165 A L S S- 0 0 79 4,-3.0 -1,-0.2 -2,-0.7 5,-0.2 0.981 79.5 -7.9 -67.0 -59.2 24.4 13.1 25.9 150 166 A T S S- 0 0 72 3,-0.8 0, 0.0 -3,-0.2 0, 0.0 -0.156 99.2 -70.3-115.0-151.9 26.2 16.4 25.5 151 167 A E S S+ 0 0 183 1,-0.1 -2,-0.0 -2,-0.1 0, 0.0 0.904 134.6 10.0 -73.0 -43.1 25.3 19.9 24.4 152 168 A K S S+ 0 0 70 -4,-0.0 2,-0.9 2,-0.0 -1,-0.1 0.414 104.1 105.4-116.0 -4.9 24.8 18.7 20.8 153 169 A E - 0 0 102 -26,-0.0 -4,-3.0 -25,-0.0 -3,-0.8 -0.709 49.4-172.0 -85.2 108.0 25.0 14.9 21.2 154 170 A R E + G 0 148A 80 -2,-0.9 -26,-1.2 -6,-0.2 2,-0.3 -0.843 6.1 176.8-102.2 134.9 21.6 13.4 20.9 155 171 A I E -FG 127 147A 12 -8,-2.3 -8,-3.1 -2,-0.4 2,-0.4 -0.916 13.6-145.3-130.7 158.5 21.0 9.8 21.7 156 172 A Y E -FG 126 146A 6 -30,-2.4 -30,-2.2 -2,-0.3 2,-0.6 -0.956 13.1-138.8-134.2 148.9 17.8 7.8 21.7 157 173 A L E -FG 125 145A 0 -12,-2.3 -13,-3.7 -2,-0.4 -12,-1.3 -0.913 38.4-178.7-100.2 122.2 16.1 5.0 23.6 158 174 A L E -FG 124 143A 0 -34,-3.2 -34,-2.0 -2,-0.6 2,-0.4 -0.873 30.2-146.8-125.2 157.3 14.3 2.8 21.0 159 175 A T E -FG 123 142A 16 -17,-1.7 -17,-2.7 -2,-0.3 -36,-0.2 -0.967 20.1-152.1-116.8 133.7 12.2 -0.3 20.9 160 176 A L E -F 122 0A 3 -38,-2.6 -38,-2.3 -2,-0.4 2,-0.1 -0.961 18.7-125.8-110.0 117.9 12.8 -2.3 17.7 161 177 A P E +F 121 0A 23 0, 0.0 -40,-0.2 0, 0.0 -21,-0.1 -0.410 27.6 179.3 -66.5 132.0 9.7 -4.3 16.7 162 178 A A + 0 0 3 -42,-2.4 -41,-0.1 -2,-0.1 -43,-0.1 -0.090 35.1 124.8-125.1 34.3 10.3 -8.0 16.2 163 179 A G S > S- 0 0 29 1,-0.1 4,-2.3 4,-0.0 3,-0.3 -0.271 79.7 -90.8 -84.1 178.2 6.9 -9.3 15.2 164 180 A Q H > S+ 0 0 98 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.842 126.8 55.0 -58.9 -35.6 6.1 -11.3 12.1 165 181 A D H > S+ 0 0 126 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.896 108.7 47.4 -66.1 -39.3 5.4 -8.1 10.1 166 182 A D H > S+ 0 0 21 -3,-0.3 4,-2.5 2,-0.2 5,-0.3 0.903 112.3 50.3 -67.6 -41.7 8.8 -6.7 11.0 167 183 A K H X S+ 0 0 31 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.961 114.5 42.6 -61.4 -52.3 10.5 -9.9 10.0 168 184 A Q H X S+ 0 0 116 -4,-2.8 4,-3.6 1,-0.2 5,-0.3 0.895 112.9 55.3 -61.4 -39.1 8.7 -10.1 6.7 169 185 A Q H X S+ 0 0 76 -4,-2.4 4,-1.1 -5,-0.2 -1,-0.2 0.917 115.2 35.9 -61.8 -45.8 9.3 -6.4 6.1 170 186 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.849 118.4 54.8 -76.0 -32.8 13.1 -6.6 6.6 171 187 A G H X S+ 0 0 2 -4,-2.8 4,-2.0 -5,-0.3 -2,-0.2 0.947 108.6 44.6 -64.1 -49.8 13.1 -10.0 4.9 172 188 A G H X S+ 0 0 39 -4,-3.6 4,-1.9 1,-0.2 5,-0.3 0.827 112.1 56.2 -63.9 -29.9 11.3 -8.8 1.7 173 189 A D H X S+ 0 0 43 -4,-1.1 4,-0.9 -5,-0.3 -2,-0.2 0.964 108.5 44.2 -64.3 -54.4 13.6 -5.8 1.8 174 190 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 3,-0.2 6,-0.4 0.804 113.8 55.3 -60.2 -32.5 16.8 -7.9 1.8 175 191 A V H X S+ 0 0 30 -4,-2.0 4,-5.1 2,-0.2 3,-0.4 0.999 109.7 38.1 -67.7 -69.9 15.2 -10.1 -0.9 176 192 A S H < S+ 0 0 108 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.680 122.3 52.4 -56.4 -13.1 14.3 -7.7 -3.7 177 193 A R H < S+ 0 0 147 -4,-0.9 -1,-0.2 -5,-0.3 -2,-0.2 0.844 126.4 17.7 -89.3 -42.1 17.6 -6.0 -2.7 178 194 A T H < S- 0 0 43 -4,-2.5 -2,-0.2 -3,-0.4 -3,-0.2 0.600 91.5-135.9-104.8 -18.4 19.9 -9.0 -2.8 179 195 A G < + 0 0 64 -4,-5.1 -4,-0.2 -5,-0.4 -3,-0.2 0.714 50.4 154.9 68.3 20.2 17.7 -11.2 -4.9 180 196 A C - 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