==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 22-MAR-13 4JSB . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOBIFIDA FUSCA; . AUTHOR K.MIKOLAJCZAK,P.J.POREBSKI,D.R.COOPER,M.AHMED,M.STEAD,B.HILL . 260 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 194 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.4 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 . 2 0.8 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 . 12 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 36.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 2 0 1 0 0 2 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 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 PARALLEL BRIDGES PER LADDER . 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 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 0 102 0, 0.0 2,-0.5 0, 0.0 50,-0.1 0.000 360.0 360.0 360.0 150.6 57.6 30.5 70.6 2 4 A T + 0 0 105 48,-0.2 2,-0.1 0, 0.0 0, 0.0 -0.521 360.0 40.7 60.5-111.4 59.6 31.5 73.7 3 5 A K S S- 0 0 70 -2,-0.5 3,-0.1 1,-0.1 48,-0.1 -0.347 85.4-115.3 -75.1 139.9 57.2 31.1 76.6 4 6 A A - 0 0 49 47,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.213 43.4 -90.6 -56.8 150.1 54.7 28.3 77.0 5 7 A P - 0 0 9 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.483 49.0-116.1 -60.4 146.5 51.1 29.2 76.9 6 8 A T > - 0 0 64 -2,-0.1 4,-2.8 1,-0.1 5,-0.2 -0.372 19.5-110.4 -82.1 164.7 49.8 29.9 80.4 7 9 A A H > S+ 0 0 82 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.885 122.0 52.0 -60.2 -36.6 47.1 27.8 82.2 8 10 A E H > S+ 0 0 168 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.935 109.9 47.2 -65.3 -43.5 44.7 30.7 81.8 9 11 A E H > S+ 0 0 79 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.910 114.3 48.2 -60.9 -46.0 45.4 31.0 78.0 10 12 A L H ><>S+ 0 0 3 -4,-2.8 5,-2.5 1,-0.2 3,-0.7 0.919 106.9 55.4 -63.6 -41.2 45.0 27.2 77.7 11 13 A A H ><5S+ 0 0 64 -4,-2.5 3,-1.4 1,-0.3 -1,-0.2 0.893 104.6 53.8 -61.7 -36.5 41.7 27.2 79.6 12 14 A A H 3<5S+ 0 0 73 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.791 110.6 47.5 -70.6 -20.0 40.2 29.8 77.3 13 15 A A T <<5S- 0 0 0 -4,-1.0 -1,-0.3 -3,-0.7 25,-0.2 0.272 124.8-101.4 -98.2 5.0 41.1 27.4 74.4 14 16 A G T < 5S+ 0 0 1 -3,-1.4 15,-2.8 1,-0.3 2,-0.3 0.747 82.9 113.1 83.2 28.7 39.7 24.3 76.1 15 17 A L E < -A 28 0A 1 -5,-2.5 2,-0.4 13,-0.2 -1,-0.3 -0.913 44.7-163.9-133.3 151.6 42.9 22.7 77.3 16 18 A T E -A 27 0A 63 11,-1.6 11,-2.6 -2,-0.3 2,-0.4 -0.973 11.3-167.8-127.0 146.1 44.7 21.9 80.5 17 19 A L E +A 26 0A 40 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.995 6.3 178.8-134.8 122.0 48.4 21.0 80.6 18 20 A T E -A 25 0A 78 7,-2.5 7,-3.1 -2,-0.4 2,-0.5 -0.995 9.4-160.6-124.1 138.7 50.2 19.5 83.6 19 21 A I E +A 24 0A 74 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.971 11.6 176.1-118.7 126.4 53.8 18.6 83.8 20 22 A D E > -A 23 0A 135 3,-2.7 3,-1.8 -2,-0.5 2,-0.3 -0.893 63.6 -65.4-127.2 100.8 55.3 16.2 86.3 21 23 A G T 3 S- 0 0 52 -2,-0.4 34,-0.0 1,-0.3 -1,-0.0 -0.409 121.0 -5.3 63.8-115.5 58.9 15.6 85.7 22 24 A E T 3 S+ 0 0 79 -2,-0.3 35,-2.6 34,-0.1 36,-1.6 0.366 121.5 81.2 -93.6 2.7 59.2 13.7 82.4 23 25 A V E < -Ab 20 58A 13 -3,-1.8 -3,-2.7 33,-0.2 2,-0.4 -0.937 55.6-168.1-119.6 123.3 55.5 13.3 81.8 24 26 A A E -Ab 19 59A 0 34,-3.0 36,-2.9 -2,-0.5 2,-0.5 -0.925 5.9-159.5-107.7 136.5 53.1 15.9 80.3 25 27 A R E -Ab 18 60A 86 -7,-3.1 -7,-2.5 -2,-0.4 2,-0.5 -0.974 4.6-170.4-119.7 120.3 49.4 15.5 80.4 26 28 A I E -Ab 17 61A 0 34,-3.0 36,-2.2 -2,-0.5 2,-0.5 -0.933 8.5-169.1-108.9 123.0 47.2 17.4 78.1 27 29 A T E -Ab 16 62A 35 -11,-2.6 -11,-1.6 -2,-0.5 2,-0.6 -0.954 23.6-133.0-117.5 127.6 43.4 17.3 78.7 28 30 A L E -Ab 15 63A 0 34,-2.7 36,-2.5 -2,-0.5 -13,-0.2 -0.739 29.1-168.4 -73.6 125.5 40.7 18.5 76.5 29 31 A S + 0 0 26 -15,-2.8 -14,-0.1 -2,-0.6 -15,-0.1 -0.362 52.3 92.9-125.4 41.8 38.6 20.4 78.9 30 32 A R > > + 0 0 17 34,-0.2 5,-2.7 -16,-0.2 3,-1.2 -0.523 37.5 159.1-127.3 64.9 35.2 21.3 77.5 31 33 A P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.864 70.7 60.4 -63.1 -29.8 33.0 18.4 78.6 32 34 A H G 3 5S+ 0 0 194 1,-0.3 -2,-0.0 2,-0.1 33,-0.0 0.800 111.6 41.7 -69.0 -23.2 29.7 20.3 78.2 33 35 A R G X 5S- 0 0 129 -3,-1.2 3,-1.3 3,-0.1 -1,-0.3 0.173 118.8-112.9-102.8 19.1 30.6 20.7 74.5 34 36 A R T < 5 - 0 0 103 -3,-2.1 36,-2.3 1,-0.2 37,-0.2 0.837 66.7 -69.0 53.5 35.8 31.9 17.1 74.3 35 37 A N T 3 - 0 0 0 -2,-0.2 4,-2.2 -25,-0.2 5,-0.1 -0.845 39.5-104.5-126.8 167.2 38.4 24.8 67.5 39 41 A G H > S+ 0 0 3 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.909 121.2 54.2 -56.9 -42.7 41.1 26.5 65.5 40 42 A R H > S+ 0 0 86 1,-0.2 4,-2.4 42,-0.2 -1,-0.2 0.892 105.9 52.5 -62.6 -37.6 42.3 28.2 68.7 41 43 A X H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.937 110.7 48.0 -64.2 -44.7 42.6 24.8 70.4 42 44 A W H X S+ 0 0 8 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.922 111.5 47.5 -64.4 -41.5 44.7 23.5 67.5 43 45 A T H X S+ 0 0 33 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.880 112.2 51.1 -71.5 -30.5 47.1 26.4 67.4 44 46 A E H X S+ 0 0 1 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.890 106.3 55.0 -69.0 -38.3 47.5 26.2 71.3 45 47 A L H X S+ 0 0 2 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.911 108.1 49.2 -54.7 -43.1 48.3 22.5 70.9 46 48 A A H X S+ 0 0 9 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.900 110.0 51.1 -62.4 -41.4 51.0 23.5 68.5 47 49 A R H X S+ 0 0 65 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.874 107.5 53.0 -65.1 -38.7 52.3 26.1 71.0 48 50 A I H >X S+ 0 0 0 -4,-2.5 4,-0.6 1,-0.2 3,-0.5 0.934 110.4 48.3 -59.9 -51.5 52.4 23.5 73.8 49 51 A G H >< S+ 0 0 0 -4,-2.2 3,-0.6 1,-0.2 -2,-0.2 0.871 110.1 50.1 -57.4 -40.2 54.5 21.3 71.6 50 52 A H H 3< S+ 0 0 132 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.699 119.3 36.9 -73.8 -19.0 57.0 23.9 70.5 51 53 A T H << S+ 0 0 27 -4,-1.2 -1,-0.2 -3,-0.5 -47,-0.2 0.282 78.8 131.8-118.2 9.1 57.6 25.1 74.1 52 54 A L << - 0 0 19 -4,-0.6 -3,-0.0 -3,-0.6 -28,-0.0 -0.363 67.8 -98.5 -61.7 145.1 57.5 21.8 76.2 53 55 A P > - 0 0 65 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.312 28.9-115.2 -60.0 152.1 60.5 21.6 78.5 54 56 A Q T 3 S+ 0 0 128 1,-0.3 -2,-0.1 -3,-0.1 -32,-0.0 0.803 111.1 63.3 -58.0 -34.2 63.4 19.4 77.3 55 57 A A T 3 S+ 0 0 63 2,-0.0 2,-0.4 -34,-0.0 -1,-0.3 0.664 78.6 100.3 -69.7 -19.3 62.9 16.9 80.2 56 58 A V < + 0 0 2 -3,-1.6 -33,-0.2 1,-0.2 -34,-0.1 -0.604 34.4 156.1 -72.7 125.4 59.4 15.9 79.0 57 59 A R + 0 0 33 -35,-2.6 59,-1.9 -2,-0.4 2,-0.4 0.431 58.8 55.1-127.3 -2.6 59.6 12.6 77.0 58 60 A I E -bc 23 116A 1 -36,-1.6 -34,-3.0 57,-0.2 2,-0.4 -1.000 58.9-169.8-133.2 136.3 56.1 11.3 77.4 59 61 A V E -bc 24 117A 0 57,-2.4 59,-2.7 -2,-0.4 2,-0.5 -0.990 3.8-164.7-128.3 121.5 52.9 13.1 76.5 60 62 A V E -bc 25 118A 6 -36,-2.9 -34,-3.0 -2,-0.4 2,-0.5 -0.952 4.3-166.3-109.2 125.9 49.4 11.7 77.5 61 63 A I E +bc 26 119A 0 57,-3.2 59,-2.9 -2,-0.5 2,-0.3 -0.940 22.0 147.7-109.1 122.6 46.3 13.2 75.7 62 64 A T E -bc 27 120A 27 -36,-2.2 -34,-2.7 -2,-0.5 2,-0.3 -0.896 38.4-113.4-143.0 175.0 42.8 12.5 77.1 63 65 A G E -b 28 0A 6 57,-0.5 2,-0.5 -2,-0.3 -34,-0.2 -0.781 24.3-117.1-107.4 149.7 39.4 14.2 77.4 64 66 A E S S+ 0 0 94 -36,-2.5 3,-0.4 -2,-0.3 -34,-0.2 -0.823 84.2 5.3 -79.8 130.2 37.6 15.4 80.5 65 67 A G S S- 0 0 33 -2,-0.5 -2,-0.2 1,-0.2 57,-0.1 -0.293 114.0 -45.3 90.1-167.3 34.3 13.4 80.9 66 68 A P S S+ 0 0 99 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.521 116.4 67.7 -83.0 -3.8 32.9 10.5 79.0 67 69 A T - 0 0 16 -3,-0.4 56,-0.2 56,-0.2 3,-0.2 -0.970 59.3-160.0-120.7 123.0 33.7 11.7 75.4 68 70 A F S S- 0 0 1 54,-1.9 2,-0.2 56,-0.5 57,-0.2 0.987 76.4 -33.5 -63.2 -62.2 37.3 12.1 74.0 69 71 A S B -g 125 0C 0 55,-2.3 57,-2.4 53,-0.2 -34,-0.2 -0.810 35.1-151.8-165.2 131.1 36.1 14.5 71.3 70 72 A S - 0 0 32 -36,-2.3 2,-0.2 1,-0.3 -34,-0.2 0.450 57.7-121.4 -75.1 0.9 33.1 15.1 69.1 71 73 A G + 0 0 2 -36,-0.4 -34,-3.0 -37,-0.2 -1,-0.3 -0.555 67.2 12.0 94.3-155.6 35.4 16.6 66.5 72 74 A I B S-f 37 0B 38 -36,-0.2 2,-0.3 -2,-0.2 -34,-0.2 -0.240 77.5-112.7 -66.4 135.2 35.2 20.1 65.1 73 75 A D > - 0 0 20 -36,-3.0 3,-2.5 1,-0.2 4,-0.3 -0.493 24.3-132.7 -61.2 123.1 32.9 22.6 66.7 74 76 A L G > S+ 0 0 119 1,-0.3 3,-1.9 -2,-0.3 -1,-0.2 0.785 101.7 72.7 -57.5 -21.6 30.1 23.3 64.1 75 77 A D G > S+ 0 0 93 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.707 79.6 74.8 -63.7 -17.6 30.6 27.0 64.7 76 78 A X G < S+ 0 0 7 -3,-2.5 13,-0.8 1,-0.3 -1,-0.3 0.758 92.1 54.6 -68.8 -22.2 33.8 26.7 62.8 77 79 A F G < S+ 0 0 87 -3,-1.9 -1,-0.3 -4,-0.3 2,-0.2 0.242 95.4 89.9 -91.9 14.1 31.7 26.5 59.7 78 80 A Q S < S- 0 0 115 -3,-1.9 12,-0.4 1,-0.0 11,-0.2 -0.661 87.3-108.5-103.3 167.1 29.8 29.8 60.5 79 81 A A S S+ 0 0 77 -2,-0.2 8,-0.3 10,-0.1 11,-0.1 0.807 87.2 64.4 -64.3 -39.1 30.9 33.3 59.4 80 82 A G S S- 0 0 48 1,-0.2 7,-1.6 6,-0.1 2,-0.4 0.584 92.1 -62.5 -74.3-145.7 32.1 34.9 62.6 81 83 A K E -J 86 0D 73 5,-0.2 2,-0.4 9,-0.0 -1,-0.2 -0.839 36.6-159.1-105.3 142.7 35.0 34.4 65.2 82 84 A V E > S-J 85 0D 16 3,-2.8 3,-2.2 -2,-0.4 -42,-0.2 -0.998 81.1 -11.0-121.2 129.3 35.4 31.2 67.2 83 85 A D T 3 S- 0 0 54 -2,-0.4 -1,-0.1 1,-0.3 -45,-0.0 0.770 131.6 -56.8 52.5 27.3 37.5 31.4 70.4 84 86 A G T 3 S+ 0 0 70 1,-0.2 -1,-0.3 -44,-0.0 -3,-0.0 0.330 119.1 97.7 90.9 -6.0 38.5 34.9 69.2 85 87 A E E < S-J 82 0D 37 -3,-2.2 -3,-2.8 1,-0.0 -1,-0.2 -0.884 78.5-100.6-115.3 145.9 40.0 33.8 65.8 86 88 A P E -J 81 0D 80 0, 0.0 -5,-0.2 0, 0.0 -6,-0.1 -0.339 36.9-118.7 -65.2 143.6 38.3 34.0 62.3 87 89 A T >> - 0 0 0 -7,-1.6 4,-1.2 -8,-0.3 3,-0.7 -0.408 19.5-115.0 -75.3 150.2 36.8 30.8 60.8 88 90 A P T 34 S+ 0 0 30 0, 0.0 -11,-0.1 0, 0.0 -1,-0.1 0.894 117.2 64.2 -41.0 -49.0 37.9 29.2 57.5 89 91 A F T 34 S+ 0 0 60 -13,-0.8 -10,-0.1 -11,-0.2 -12,-0.1 0.870 96.2 58.4 -51.7 -38.2 34.4 30.0 56.2 90 92 A T T <4 0 0 84 -3,-0.7 -1,-0.2 -12,-0.4 -11,-0.1 0.980 360.0 360.0 -50.6 -57.0 35.3 33.7 56.6 91 93 A L < 0 0 90 -4,-1.2 -1,-0.0 -3,-0.1 0, 0.0 -0.349 360.0 360.0 -69.1 360.0 38.3 33.2 54.2 92 ! 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 93 101 A T > 0 0 156 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -4.8 43.3 30.9 49.1 94 102 A A H > + 0 0 75 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.884 360.0 52.3 -67.8 -35.4 47.0 31.2 50.1 95 103 A A H > S+ 0 0 64 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.866 109.1 47.8 -66.7 -38.0 45.8 32.6 53.4 96 104 A L H > S+ 0 0 46 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.915 108.8 55.5 -68.4 -42.7 43.5 29.7 54.0 97 105 A D H X S+ 0 0 109 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.927 108.6 48.1 -51.1 -45.2 46.3 27.3 53.1 98 106 A Q H X S+ 0 0 78 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.875 110.7 50.8 -69.1 -34.9 48.5 29.0 55.8 99 107 A V H X S+ 0 0 37 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.932 111.2 47.0 -69.6 -49.4 45.7 28.8 58.4 100 108 A I H X S+ 0 0 44 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.910 109.9 53.7 -56.0 -41.6 45.2 25.1 57.8 101 109 A A H X S+ 0 0 35 -4,-2.2 4,-1.4 -5,-0.3 -2,-0.2 0.921 106.5 54.1 -61.6 -37.3 48.9 24.5 57.9 102 110 A S H < S+ 0 0 46 -4,-2.2 4,-0.5 1,-0.2 -1,-0.2 0.878 108.4 48.7 -63.6 -36.9 48.9 26.2 61.4 103 111 A Y H >< S+ 0 0 17 -4,-1.9 3,-1.6 1,-0.2 4,-0.3 0.914 105.5 56.9 -66.8 -43.7 46.2 23.9 62.6 104 112 A Q H >X S+ 0 0 58 -4,-2.5 4,-2.2 1,-0.3 3,-2.1 0.840 94.1 68.8 -56.2 -31.2 48.1 20.8 61.3 105 113 A E H 3X S+ 0 0 81 -4,-1.4 4,-0.9 1,-0.3 -1,-0.3 0.772 87.5 66.7 -64.5 -22.5 51.1 21.9 63.4 106 114 A G H <4 S+ 0 0 0 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.677 113.6 29.8 -64.5 -19.6 49.0 21.0 66.5 107 115 A F H X4 S+ 0 0 0 -3,-2.1 3,-1.2 -4,-0.3 -2,-0.2 0.693 107.0 69.6-108.2 -34.1 49.1 17.3 65.4 108 116 A L H >< S+ 0 0 74 -4,-2.2 3,-1.8 1,-0.3 -3,-0.1 0.834 90.5 61.5 -61.2 -38.9 52.5 17.0 63.6 109 117 A W G >< S+ 0 0 16 -4,-0.9 3,-2.0 1,-0.3 -1,-0.3 0.697 83.8 78.6 -69.0 -15.5 54.6 17.4 66.7 110 118 A L G < S+ 0 0 1 -3,-1.2 7,-0.4 1,-0.3 27,-0.3 0.660 89.4 58.3 -64.6 -16.2 53.1 14.3 68.3 111 119 A R G < S+ 0 0 59 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.384 74.4 133.2 -88.8 2.4 55.5 12.3 66.0 112 120 A R X - 0 0 74 -3,-2.0 3,-1.5 1,-0.1 5,-0.1 -0.242 61.2-130.3 -58.3 142.4 58.7 13.9 67.4 113 121 A A T 3 S+ 0 0 20 1,-0.3 115,-0.2 3,-0.1 116,-0.2 0.752 101.8 61.1 -67.3 -26.2 61.3 11.3 68.1 114 122 A D T 3 S+ 0 0 38 114,-0.1 2,-0.3 112,-0.0 -1,-0.3 0.295 103.1 54.5 -89.2 7.7 62.0 12.6 71.6 115 123 A I < - 0 0 2 -3,-1.5 2,-0.5 110,-0.1 -57,-0.2 -0.983 65.7-146.8-130.5 152.7 58.5 12.1 72.9 116 124 A V E -c 58 0A 28 -59,-1.9 -57,-2.4 -2,-0.3 2,-0.4 -0.986 24.3-155.6-108.5 123.9 56.2 9.1 73.1 117 125 A S E -c 59 0A 0 -2,-0.5 21,-2.1 -7,-0.4 20,-0.5 -0.813 9.7-170.2-105.3 137.6 52.6 10.3 72.7 118 126 A I E -cd 60 138A 0 -59,-2.7 -57,-3.2 -2,-0.4 2,-0.5 -0.995 11.0-155.4-128.6 127.9 49.7 8.3 74.1 119 127 A A E -cd 61 139A 0 19,-2.8 21,-2.7 -2,-0.4 2,-0.7 -0.914 5.6-161.7-100.4 123.6 46.0 9.0 73.5 120 128 A A E -cd 62 140A 3 -59,-2.9 2,-0.5 -2,-0.5 -57,-0.5 -0.925 21.1-166.9-106.4 103.1 43.7 7.6 76.3 121 129 A V E + d 0 141A 0 19,-2.4 21,-2.7 -2,-0.7 2,-0.3 -0.873 19.2 169.7-109.0 123.2 40.3 7.5 74.6 122 130 A R - 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0 0 77 -5,-2.4 -1,-0.3 -6,-0.2 -2,-0.1 -0.609 63.5-125.5-118.8 167.9 35.3 17.3 53.5 157 165 A V - 0 0 103 -2,-0.2 2,-0.7 -3,-0.1 -7,-0.0 -0.763 39.1 -94.6-103.7 162.8 38.5 15.3 53.5 158 166 A P + 0 0 22 0, 0.0 5,-0.3 0, 0.0 3,-0.2 -0.710 53.7 161.7 -73.4 114.5 40.5 14.4 56.6 159 167 A D + 0 0 63 -2,-0.7 -55,-0.1 1,-0.1 -31,-0.0 0.176 46.4 88.9-125.0 21.2 43.1 17.2 56.7 160 168 A L S S- 0 0 6 -53,-0.0 -1,-0.1 -54,-0.0 -25,-0.1 -0.029 113.9 -87.9-109.4 32.0 44.5 17.1 60.2 161 169 A T S S+ 0 0 23 -3,-0.2 3,-0.3 -27,-0.0 -2,-0.1 0.482 94.5 123.1 83.3 7.6 47.3 14.6 59.4 162 170 A G > + 0 0 0 1,-0.2 4,-2.2 2,-0.1 5,-0.2 0.743 51.9 75.5 -69.8 -25.6 45.1 11.5 60.0 163 171 A T H > S+ 0 0 74 -5,-0.3 4,-2.5 1,-0.2 5,-0.2 0.895 93.3 48.3 -62.3 -46.4 45.4 9.8 56.6 164 172 A Q H > S+ 0 0 156 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.951 113.8 43.6 -63.0 -50.7 48.9 8.4 56.9 165 173 A P H > S+ 0 0 20 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.889 112.8 55.2 -63.7 -34.4 48.6 6.8 60.4 166 174 A L H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 5,-0.4 0.952 110.6 43.5 -59.5 -49.8 45.2 5.4 59.4 167 175 A V H X S+ 0 0 60 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.884 113.3 52.5 -63.4 -37.0 46.6 3.7 56.4 168 176 A E H < S+ 0 0 147 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.921 115.0 42.6 -64.7 -39.3 49.7 2.5 58.4 169 177 A L H < S+ 0 0 23 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.909 132.3 14.2 -71.2 -52.4 47.4 1.0 61.0 170 178 A V H < S- 0 0 24 -4,-2.7 4,-0.5 -5,-0.2 -3,-0.2 0.588 105.9-108.3-112.3 -2.4 44.7 -0.7 59.0 171 179 A G X - 0 0 29 -4,-1.9 4,-2.3 -5,-0.4 5,-0.2 0.077 36.3 -83.0 86.7 150.7 46.0 -0.8 55.5 172 180 A V H > S+ 0 0 77 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.847 125.0 55.8 -57.7 -37.7 44.8 1.2 52.5 173 181 A N H > S+ 0 0 134 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.956 111.8 40.1 -64.2 -52.1 41.8 -1.1 51.7 174 182 A R H > S+ 0 0 82 -4,-0.5 4,-2.9 1,-0.2 -1,-0.2 0.874 111.9 59.2 -62.5 -35.6 40.3 -0.9 55.2 175 183 A A H X S+ 0 0 6 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.916 105.5 48.2 -59.5 -43.2 41.1 2.8 55.3 176 184 A I H X S+ 0 0 88 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.938 112.1 49.9 -59.3 -48.2 39.0 3.3 52.2 177 185 A E H X S+ 0 0 61 -4,-2.2 4,-1.2 1,-0.2 6,-0.3 0.914 113.9 43.9 -58.6 -45.7 36.2 1.3 53.7 178 186 A L H X>S+ 0 0 8 -4,-2.9 4,-0.8 2,-0.2 5,-0.8 0.891 120.0 40.4 -66.0 -44.1 36.2 3.3 57.0 179 187 A C H <5S+ 0 0 16 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.888 115.8 47.9 -76.0 -38.4 36.5 6.7 55.4 180 188 A L H <5S+ 0 0 136 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.619 119.3 39.3 -84.7 -14.2 34.1 6.3 52.4 181 189 A T H <5S- 0 0 76 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.575 92.8-150.7 -94.8 -18.3 31.4 4.8 54.6 182 190 A A T <5 + 0 0 13 -4,-0.8 -3,-0.2 -5,-0.2 -4,-0.1 0.841 37.9 164.8 48.9 39.8 32.1 7.2 57.4 183 191 A R < - 0 0 69 -5,-0.8 -34,-0.5 -6,-0.3 2,-0.5 -0.368 39.0-115.5 -90.4 167.5 30.9 4.6 59.8 184 192 A T E -I 148 0C 65 -36,-0.2 2,-0.4 -2,-0.1 -36,-0.2 -0.865 27.7-158.6-103.4 129.4 31.4 4.3 63.6 185 193 A I E -I 147 0C 4 -38,-3.1 -38,-2.4 -2,-0.5 2,-0.1 -0.899 9.2-133.3-111.9 144.4 33.5 1.5 65.0 186 194 A D E > -I 146 0C 80 -2,-0.4 4,-2.7 -40,-0.2 -40,-0.2 -0.228 32.1 -98.6 -83.6 175.4 33.4 0.1 68.6 187 195 A A H > S+ 0 0 5 -42,-0.8 4,-2.2 -44,-0.4 5,-0.2 0.877 120.4 54.9 -68.0 -36.3 36.4 -0.7 70.8 188 196 A A H > S+ 0 0 73 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.916 111.9 45.2 -61.3 -45.1 36.4 -4.5 70.0 189 197 A E H > S+ 0 0 41 2,-0.2 4,-2.5 1,-0.2 6,-0.3 0.920 110.1 54.7 -61.7 -43.8 36.6 -3.7 66.3 190 198 A A H <>S+ 0 0 0 -4,-2.7 5,-2.3 2,-0.2 6,-1.2 0.911 109.0 48.1 -58.0 -39.0 39.2 -1.1 66.9 191 199 A A H ><5S+ 0 0 46 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.944 110.8 50.9 -66.6 -44.3 41.3 -3.7 68.7 192 200 A Q H 3<5S+ 0 0 133 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.843 111.1 48.1 -60.0 -40.3 40.8 -6.2 65.9 193 201 A L T 3<5S- 0 0 14 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.368 115.5-114.1 -81.9 2.0 41.9 -3.7 63.3 194 202 A R T < 5S+ 0 0 159 -3,-1.7 -3,-0.2 -4,-0.2 -2,-0.1 0.594 82.4 124.2 71.5 15.7 45.1 -2.7 65.3 195 203 A L S - 0 0 50 -2,-0.3 3,-2.0 -59,-0.2 4,-0.4 -0.249 48.3-113.4 -53.1 144.2 37.4 -1.5 81.2 202 210 A D G > S+ 0 0 54 1,-0.3 3,-1.5 2,-0.2 4,-0.4 0.892 116.5 55.4 -50.4 -43.2 36.5 2.2 81.5 203 211 A A G 3 S+ 0 0 92 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.681 109.2 49.8 -63.8 -19.7 37.3 2.2 85.3 204 212 A E G <> S+ 0 0 106 -3,-2.0 4,-2.2 1,-0.1 -1,-0.3 0.348 79.9 96.9-103.3 2.9 40.8 0.8 84.5 205 213 A L H <> S+ 0 0 0 -3,-1.5 4,-2.2 -4,-0.4 5,-0.2 0.937 84.7 49.1 -65.0 -46.3 41.8 3.3 81.7 206 214 A D H > S+ 0 0 105 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.919 112.9 47.1 -60.0 -43.1 43.8 5.6 84.1 207 215 A A H > S+ 0 0 50 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.860 110.3 53.5 -63.5 -36.7 45.7 2.6 85.6 208 216 A A H X S+ 0 0 6 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.896 110.3 46.8 -67.0 -40.7 46.5 1.2 82.1 209 217 A V H X S+ 0 0 4 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.953 111.8 50.9 -65.1 -46.6 47.9 4.5 81.0 210 218 A D H X S+ 0 0 82 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.883 108.9 51.8 -58.9 -35.4 50.0 4.8 84.3 211 219 A A H X S+ 0 0 50 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.884 111.0 47.1 -66.5 -41.7 51.3 1.2 83.7 212 220 A L H X S+ 0 0 26 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.935 110.4 52.8 -67.1 -42.7 52.4 2.0 80.2 213 221 A V H X S+ 0 0 10 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.924 108.8 50.0 -56.0 -46.5 54.1 5.3 81.4 214 222 A A H X S+ 0 0 61 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.909 109.3 51.5 -61.2 -40.6 56.0 3.4 84.0 215 223 A Q H < S+ 0 0 133 -4,-1.9 4,-0.4 1,-0.2 3,-0.2 0.912 111.9 46.7 -61.6 -41.4 57.2 0.9 81.4 216 224 A L H >< S+ 0 0 37 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.904 109.2 53.2 -68.1 -42.2 58.4 3.7 79.1 217 225 A L H 3< S+ 0 0 57 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.757 98.9 65.2 -65.1 -24.2 60.2 5.6 81.9 218 226 A A T 3< S+ 0 0 84 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.663 90.1 75.9 -75.2 -13.1 62.1 2.4 82.8 219 227 A V S < S- 0 0 73 -3,-1.3 5,-0.0 -4,-0.4 0, 0.0 -0.801 100.1 -99.4 -94.4 133.9 63.9 2.5 79.4 220 228 A P > - 0 0 85 0, 0.0 4,-2.2 0, 0.0 3,-0.2 -0.266 27.1-126.3 -59.7 141.8 66.6 5.1 79.1 221 229 A A H > S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.857 102.9 49.8 -58.7 -44.6 65.7 8.3 77.4 222 230 A A H > S+ 0 0 35 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.904 112.4 46.8 -70.1 -34.9 68.4 8.5 74.8 223 231 A A H > S+ 0 0 29 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.868 111.2 53.2 -71.3 -34.6 67.9 4.9 73.6 224 232 A A H X S+ 0 0 33 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.952 111.6 45.0 -62.6 -47.0 64.2 5.4 73.4 225 233 A R H X S+ 0 0 130 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.917 113.6 48.2 -62.3 -50.0 64.6 8.5 71.3 226 234 A A H X S+ 0 0 25 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.889 113.2 49.5 -59.9 -39.8 67.2 7.0 68.9 227 235 A T H X S+ 0 0 73 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.919 109.7 49.6 -71.5 -42.1 65.0 3.8 68.5 228 236 A K H X S+ 0 0 24 -4,-2.4 4,-2.1 -115,-0.2 -1,-0.2 0.931 109.8 52.6 -59.9 -45.0 61.9 5.8 67.7 229 237 A E H X S+ 0 0 101 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.919 110.7 47.7 -53.6 -44.7 63.8 7.8 65.2 230 238 A L H >X S+ 0 0 30 -4,-2.2 4,-0.9 1,-0.2 3,-0.7 0.886 110.1 51.5 -60.6 -47.4 65.0 4.6 63.5 231 239 A L H >X S+ 0 0 120 -4,-2.4 3,-0.6 1,-0.2 4,-0.5 0.888 104.1 57.1 -64.9 -35.3 61.5 3.0 63.5 232 240 A L H 3< S+ 0 0 104 -4,-2.1 -1,-0.2 1,-0.2 4,-0.2 0.701 110.7 44.6 -68.6 -20.0 59.9 6.0 61.8 233 241 A Q H - 0 0 100 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.418 37.4-103.3 -74.7 166.8 65.3 -0.1 51.5 239 247 A L H > S+ 0 0 149 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.910 120.2 53.3 -65.1 -43.0 66.8 -2.7 53.7 240 248 A A H > S+ 0 0 70 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.914 112.2 46.1 -57.2 -41.3 70.5 -1.8 52.9 241 249 A T H > S+ 0 0 31 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.926 110.9 51.4 -68.4 -42.7 69.8 1.8 53.8 242 250 A Q H X S+ 0 0 15 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.906 107.2 53.4 -64.4 -39.8 68.0 1.0 57.0 243 251 A A H X S+ 0 0 37 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.916 109.9 48.8 -60.2 -39.6 70.9 -1.3 58.1 244 252 A R H X S+ 0 0 123 -4,-1.7 4,-2.6 -5,-0.2 -2,-0.2 0.942 111.1 49.2 -65.6 -43.2 73.2 1.7 57.6 245 253 A V H X S+ 0 0 31 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.889 111.4 49.8 -60.7 -41.7 71.0 4.0 59.6 246 254 A E H X S+ 0 0 106 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.930 110.9 49.4 -61.1 -45.1 70.8 1.5 62.4 247 255 A R H X S+ 0 0 146 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.920 109.7 51.7 -63.8 -44.0 74.6 1.1 62.5 248 256 A T H X S+ 0 0 86 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.923 110.3 48.3 -59.9 -42.9 75.0 4.9 62.5 249 257 A A H X S+ 0 0 26 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.860 107.7 55.4 -64.8 -39.3 72.7 5.2 65.5 250 258 A Q H X S+ 0 0 112 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.895 102.0 56.9 -64.9 -37.3 74.5 2.4 67.3 251 259 A L H X S+ 0 0 114 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.920 107.7 48.4 -57.8 -39.4 77.9 4.2 67.0 252 260 A A H X S+ 0 0 63 -4,-1.3 4,-2.6 1,-0.2 5,-0.2 0.920 111.3 49.7 -69.1 -43.1 76.4 7.2 68.8 253 261 A R H X S+ 0 0 36 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.956 111.7 47.7 -57.9 -50.0 74.9 5.0 71.6 254 262 A L H X S+ 0 0 102 -4,-3.0 4,-2.1 2,-0.2 -2,-0.2 0.884 112.0 51.8 -61.9 -38.4 78.2 3.2 72.1 255 263 A A H X S+ 0 0 53 -4,-2.2 4,-2.5 -5,-0.3 5,-0.3 0.974 111.4 44.9 -57.2 -59.4 80.0 6.6 72.2 256 264 A E H X S+ 0 0 110 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.847 113.6 51.1 -55.7 -38.7 77.6 8.1 74.8 257 265 A L H X S+ 0 0 98 -4,-2.6 4,-1.5 -5,-0.2 -1,-0.2 0.889 110.9 47.2 -69.6 -39.1 77.7 5.0 76.9 258 266 A A H < S+ 0 0 64 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.913 113.3 47.1 -68.2 -45.9 81.6 4.9 77.0 259 267 A K H < S+ 0 0 109 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.867 108.3 58.9 -61.8 -36.8 81.9 8.6 77.8 260 268 A A H < 0 0 83 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.892 360.0 360.0 -58.7 -42.6 79.2 8.0 80.5 261 269 A S < 0 0 135 -4,-1.5 -2,-0.2 -3,-0.1 -3,-0.2 0.829 360.0 360.0-100.7 360.0 81.5 5.4 82.2