==== 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 26-MAR-13 4JVT . 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 . 257 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 5.1 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 . 10 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 37.0 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 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 2 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 PARALLEL BRIDGES PER LADDER . 1 0 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 . 0 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 62 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-160.4 28.7 10.1 58.4 2 4 A T + 0 0 107 2,-0.1 2,-0.4 1,-0.0 0, 0.0 0.662 360.0 70.2 -90.1 -37.8 31.8 7.9 58.5 3 5 A K S S- 0 0 65 1,-0.1 48,-0.1 3,-0.0 3,-0.1 -0.579 89.2-124.1 -85.6 130.1 29.4 5.0 58.5 4 6 A A - 0 0 51 -2,-0.4 44,-0.1 47,-0.2 -1,-0.1 -0.388 40.5 -93.9 -58.7 145.0 27.5 4.2 55.4 5 7 A P - 0 0 10 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.403 43.6-122.8 -57.6 142.3 23.7 4.2 56.0 6 8 A T > - 0 0 62 1,-0.1 4,-2.8 -3,-0.1 5,-0.2 -0.410 20.1-110.1 -80.4 162.4 22.4 0.7 56.7 7 9 A A H > S+ 0 0 82 1,-0.2 4,-2.5 2,-0.2 8,-0.1 0.880 121.3 51.6 -57.5 -37.8 19.7 -1.1 54.7 8 10 A E H > S+ 0 0 167 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.909 110.5 47.1 -63.5 -45.8 17.3 -0.6 57.6 9 11 A E H > S+ 0 0 70 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.909 113.2 49.4 -61.2 -42.3 18.1 3.1 57.9 10 12 A L H ><>S+ 0 0 3 -4,-2.8 5,-2.5 1,-0.2 3,-0.9 0.918 106.7 54.9 -65.4 -38.1 17.7 3.5 54.1 11 13 A A H ><5S+ 0 0 68 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.889 104.8 54.8 -64.4 -37.1 14.3 1.6 54.1 12 14 A A H 3<5S+ 0 0 50 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.726 110.6 46.5 -68.3 -22.6 13.1 4.1 56.7 13 15 A A T <<5S- 0 0 0 -3,-0.9 -1,-0.3 -4,-0.9 25,-0.2 0.234 123.9-102.7 -97.5 5.9 14.0 6.8 54.3 14 16 A G T < 5S+ 0 0 4 -3,-1.7 15,-3.1 1,-0.2 2,-0.3 0.772 82.3 110.4 82.2 26.9 12.4 5.2 51.3 15 17 A L E < -A 28 0A 1 -5,-2.5 2,-0.3 13,-0.2 -1,-0.2 -0.929 47.3-158.5-135.5 155.1 15.5 3.9 49.6 16 18 A T E -A 27 0A 65 11,-1.8 11,-2.6 -2,-0.3 2,-0.4 -0.978 11.9-168.4-127.2 140.6 17.4 0.7 48.8 17 19 A L E +A 26 0A 40 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.987 6.9 176.6-130.5 126.7 21.1 0.5 48.0 18 20 A T E -A 25 0A 76 7,-2.4 7,-3.0 -2,-0.4 2,-0.5 -0.985 10.4-160.6-125.7 141.4 22.9 -2.4 46.5 19 21 A I E +A 24 0A 73 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.981 11.1 177.3-120.4 127.8 26.5 -2.6 45.6 20 22 A D E > -A 23 0A 135 3,-2.9 3,-1.9 -2,-0.5 2,-0.3 -0.916 63.9 -67.9-128.7 100.3 28.0 -5.2 43.2 21 23 A G T 3 S- 0 0 51 -2,-0.5 34,-0.0 1,-0.3 -1,-0.0 -0.361 121.4 -0.7 57.6-107.4 31.7 -4.5 42.7 22 24 A E T 3 S+ 0 0 81 -2,-0.3 35,-2.8 34,-0.1 36,-1.8 0.429 121.7 78.4 -93.5 -0.1 32.0 -1.2 40.8 23 25 A V E < -Ab 20 58A 12 -3,-1.9 -3,-2.9 33,-0.2 2,-0.4 -0.935 55.2-168.6-120.3 125.6 28.3 -0.6 40.4 24 26 A A E -Ab 19 59A 0 34,-3.0 36,-2.8 -2,-0.5 2,-0.5 -0.912 6.9-159.3-108.8 137.6 25.9 0.8 43.0 25 27 A R E -Ab 18 60A 80 -7,-3.0 -7,-2.4 -2,-0.4 2,-0.5 -0.979 4.7-169.8-119.0 119.4 22.2 0.7 42.5 26 28 A I E -Ab 17 61A 0 34,-2.9 36,-2.3 -2,-0.5 2,-0.5 -0.930 7.8-166.9-106.6 127.3 19.9 3.1 44.4 27 29 A T E -Ab 16 62A 35 -11,-2.6 -11,-1.8 -2,-0.5 2,-0.4 -0.961 22.2-132.6-119.6 126.3 16.2 2.5 44.2 28 30 A L E -Ab 15 63A 0 34,-2.9 36,-2.4 -2,-0.5 -13,-0.2 -0.650 29.4-170.2 -73.4 125.2 13.5 4.9 45.3 29 31 A S + 0 0 26 -15,-3.1 -14,-0.1 -2,-0.4 -15,-0.1 -0.384 52.0 95.2-129.3 48.6 11.3 2.5 47.3 30 32 A R > > + 0 0 23 34,-0.2 5,-2.9 -16,-0.1 3,-2.0 -0.453 36.1 155.4-128.2 58.6 8.0 4.2 48.3 31 33 A P G > 5 + 0 0 41 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.808 69.0 66.4 -60.9 -27.6 5.8 2.9 45.4 32 34 A H G 3 5S+ 0 0 150 1,-0.3 33,-0.0 2,-0.1 -2,-0.0 0.703 111.5 34.0 -62.0 -22.6 2.7 3.4 47.5 33 35 A R G X 5S- 0 0 94 -3,-2.0 3,-1.1 3,-0.1 -1,-0.3 0.067 121.0-105.9-115.3 20.5 3.4 7.1 47.4 34 36 A R T < 5S- 0 0 129 -3,-1.8 36,-2.0 1,-0.2 37,-0.2 0.847 71.3 -65.0 55.1 37.4 4.7 7.0 43.8 35 37 A N T 3 - 0 0 0 -2,-0.3 4,-2.2 -25,-0.2 5,-0.2 -0.818 39.5-101.8-132.2 166.5 11.2 13.7 51.6 39 41 A G H > S+ 0 0 5 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.894 122.4 52.2 -54.3 -44.0 13.8 15.5 53.6 40 42 A R H > S+ 0 0 73 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.880 107.0 53.1 -59.5 -41.9 15.1 12.3 55.1 41 43 A X H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.919 110.9 47.5 -58.1 -49.3 15.4 10.7 51.6 42 44 A W H X S+ 0 0 8 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.915 113.0 46.0 -64.3 -44.8 17.5 13.7 50.4 43 45 A T H X S+ 0 0 47 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.876 112.1 51.6 -69.8 -29.7 19.8 13.7 53.4 44 46 A E H X S+ 0 0 18 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.866 106.5 54.7 -73.5 -35.3 20.2 9.9 53.2 45 47 A L H X S+ 0 0 2 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.934 108.1 50.0 -57.8 -39.7 21.1 10.2 49.4 46 48 A A H X S+ 0 0 21 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.887 110.4 49.4 -62.9 -42.0 23.8 12.7 50.5 47 49 A R H X S+ 0 0 50 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.874 107.9 53.3 -70.4 -36.4 25.1 10.2 53.1 48 50 A I H X S+ 0 0 0 -4,-2.7 4,-0.6 1,-0.2 3,-0.4 0.963 111.5 47.6 -57.4 -47.1 25.2 7.4 50.5 49 51 A G H >< S+ 0 0 1 -4,-2.5 3,-0.9 1,-0.2 -2,-0.2 0.920 111.3 49.0 -55.7 -45.1 27.3 9.7 48.3 50 52 A H H 3< S+ 0 0 145 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.774 119.1 38.1 -73.8 -22.2 29.7 10.7 51.1 51 53 A T H 3< S+ 0 0 25 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.266 79.1 135.0-114.7 10.2 30.3 7.1 52.2 52 54 A L << - 0 0 18 -3,-0.9 -3,-0.0 -4,-0.6 -4,-0.0 -0.364 65.1-100.2 -62.3 138.7 30.3 5.1 48.9 53 55 A P > - 0 0 62 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.266 28.4-118.8 -52.8 143.9 33.2 2.6 48.6 54 56 A Q T 3 S+ 0 0 192 1,-0.3 -2,-0.1 -3,-0.1 -32,-0.0 0.814 110.2 63.3 -57.0 -30.3 36.1 3.9 46.6 55 57 A A T 3 S+ 0 0 62 2,-0.0 2,-0.4 -34,-0.0 -1,-0.3 0.691 78.3 99.2 -72.4 -17.6 35.6 1.0 44.1 56 58 A V < + 0 0 1 -3,-1.7 -33,-0.2 1,-0.2 -34,-0.1 -0.564 35.1 156.1 -73.6 124.0 32.2 2.2 43.0 57 59 A R + 0 0 33 -35,-2.8 57,-2.0 -2,-0.4 2,-0.4 0.465 59.5 54.8-123.9 -6.3 32.4 4.1 39.7 58 60 A I E -bc 23 114A 1 -36,-1.8 -34,-3.0 55,-0.3 2,-0.4 -0.999 59.2-171.7-129.9 133.4 28.9 3.7 38.4 59 61 A V E -bc 24 115A 0 55,-2.5 57,-2.8 -2,-0.4 2,-0.5 -0.992 4.5-165.0-125.0 122.3 25.6 4.7 40.2 60 62 A V E -bc 25 116A 0 -36,-2.8 -34,-2.9 -2,-0.4 2,-0.5 -0.962 3.4-161.1-108.7 129.5 22.2 3.8 38.8 61 63 A I E +bc 26 117A 0 55,-3.2 57,-2.9 -2,-0.5 2,-0.3 -0.941 21.9 158.8-110.3 126.5 19.1 5.4 40.2 62 64 A T E -b 27 0A 31 -36,-2.3 -34,-2.9 -2,-0.5 2,-0.3 -0.849 31.0-126.9-136.0 165.4 15.8 3.7 39.5 63 65 A G E -b 28 0A 16 55,-0.5 2,-0.4 -2,-0.3 -34,-0.2 -0.871 21.1-119.9-110.8 153.1 12.3 3.7 41.1 64 66 A E S S+ 0 0 96 -36,-2.4 3,-0.4 -2,-0.3 -34,-0.2 -0.797 81.2 9.1 -85.1 134.4 10.2 0.8 42.3 65 67 A G S S- 0 0 35 -2,-0.4 -2,-0.2 1,-0.2 55,-0.1 -0.268 112.7 -48.1 93.2-167.5 6.9 0.6 40.5 66 68 A P S S+ 0 0 83 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.508 116.0 66.6 -86.9 -6.4 5.6 2.5 37.4 67 69 A T - 0 0 9 -3,-0.4 54,-0.2 54,-0.2 3,-0.2 -0.977 61.8-156.4-123.0 124.9 6.5 6.0 38.5 68 70 A F S S- 0 0 1 52,-2.0 2,-0.2 54,-0.5 55,-0.2 0.971 77.6 -32.8 -58.0 -60.4 10.1 7.2 39.0 69 71 A S B -g 123 0C 0 53,-2.3 55,-2.4 51,-0.2 -1,-0.2 -0.802 37.0-150.5-166.9 132.5 9.0 10.0 41.4 70 72 A S - 0 0 42 -36,-2.0 2,-0.2 1,-0.3 -34,-0.2 0.325 56.4-118.3 -80.3 8.8 6.1 12.2 41.9 71 73 A G + 0 0 2 -36,-0.3 -34,-2.9 -37,-0.2 -1,-0.3 -0.537 69.7 8.6 89.5-155.0 8.3 14.8 43.4 72 74 A I B S-f 37 0B 43 -36,-0.2 2,-0.3 -2,-0.2 -34,-0.2 -0.305 80.8-109.9 -63.9 137.5 8.2 16.2 46.9 73 75 A D > - 0 0 2 -36,-3.0 3,-2.4 1,-0.2 4,-0.3 -0.518 23.6-133.3 -65.1 130.2 5.8 14.5 49.3 74 76 A L G > S+ 0 0 116 -2,-0.3 3,-1.5 1,-0.3 -1,-0.2 0.773 102.2 72.0 -65.0 -19.0 2.9 16.9 49.9 75 77 A D G > S+ 0 0 67 1,-0.3 3,-1.4 2,-0.1 -1,-0.3 0.719 80.8 74.4 -62.1 -21.9 3.2 16.2 53.6 76 78 A X G < S+ 0 0 8 -3,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.734 85.2 65.5 -63.7 -21.1 6.5 18.2 53.6 77 79 A F G < S+ 0 0 102 -3,-1.5 2,-0.3 -4,-0.3 -1,-0.3 0.047 95.3 74.0 -94.1 29.5 4.4 21.4 53.3 78 80 A Q S < S- 0 0 119 -3,-1.4 9,-0.2 2,-0.2 -3,-0.0 -0.902 88.4-105.2-131.2 169.9 2.9 20.9 56.7 79 81 A A S S+ 0 0 99 -2,-0.3 8,-0.5 9,-0.1 -1,-0.1 0.901 85.5 83.1 -52.8 -55.7 3.9 21.2 60.4 80 82 A G S S- 0 0 48 1,-0.1 7,-0.5 6,-0.1 -2,-0.2 0.078 87.6 -82.7 -61.8 164.8 4.3 17.6 61.5 81 83 A K - 0 0 71 5,-0.2 2,-0.4 3,-0.1 -1,-0.1 -0.230 35.7-156.2 -59.5 147.2 7.3 15.2 61.1 82 84 A V B > S-J 85 0D 13 3,-3.7 3,-2.2 1,-0.1 -42,-0.2 -0.997 77.9 -5.2-126.5 137.6 7.9 13.3 57.8 83 85 A D T 3 S- 0 0 35 -2,-0.4 -1,-0.1 1,-0.3 -45,-0.0 0.784 130.6 -61.6 50.8 27.7 10.0 10.1 57.8 84 86 A G T 3 S+ 0 0 68 1,-0.3 -1,-0.3 -71,-0.0 -3,-0.1 0.140 119.6 105.8 86.7 -20.0 10.7 10.8 61.5 85 87 A E B < S-J 82 0D 38 -3,-2.2 -3,-3.7 -5,-0.1 2,-0.3 -0.684 78.1-108.6 -92.8 147.1 12.4 14.1 60.7 86 88 A P - 0 0 108 0, 0.0 -5,-0.2 0, 0.0 -6,-0.1 -0.578 37.0-130.2 -74.7 134.4 10.8 17.5 61.3 87 89 A T 0 0 24 -8,-0.5 -10,-0.1 -7,-0.5 -11,-0.1 -0.170 360.0 360.0 -74.5 165.0 9.7 19.4 58.1 88 90 A P 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -9,-0.1 0.081 360.0 360.0 -64.4 360.0 10.4 23.0 57.0 89 ! 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 90 100 A S > 0 0 132 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -79.3 15.7 31.1 61.2 91 101 A T H > + 0 0 116 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.906 360.0 52.2 -64.3 -39.6 16.0 32.1 57.6 92 102 A A H > S+ 0 0 69 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.892 108.8 49.9 -57.9 -41.8 19.7 31.1 58.1 93 103 A A H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.916 110.8 48.0 -62.8 -47.1 18.4 27.8 59.5 94 104 A L H X S+ 0 0 80 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.876 108.3 54.8 -62.7 -40.2 16.2 27.1 56.6 95 105 A D H X S+ 0 0 111 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.918 108.6 49.1 -60.8 -43.8 19.0 28.0 54.2 96 106 A Q H X S+ 0 0 80 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.903 110.4 51.4 -63.0 -38.8 21.2 25.3 56.0 97 107 A V H X S+ 0 0 50 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.937 110.3 46.4 -64.5 -48.9 18.4 22.8 55.7 98 108 A I H X S+ 0 0 49 -4,-2.8 4,-2.5 1,-0.2 3,-0.3 0.927 110.7 54.3 -60.7 -39.6 17.9 23.4 51.9 99 109 A A H X S+ 0 0 38 -4,-2.5 4,-1.5 1,-0.3 -1,-0.2 0.891 105.7 53.9 -59.0 -40.9 21.7 23.2 51.5 100 110 A S H < S+ 0 0 46 -4,-2.1 4,-0.4 1,-0.2 -1,-0.3 0.840 109.4 47.9 -63.0 -35.0 21.6 19.8 53.2 101 111 A Y H >< S+ 0 0 25 -4,-1.7 3,-1.7 -3,-0.3 4,-0.3 0.887 105.5 57.2 -72.2 -42.6 19.0 18.6 50.8 102 112 A Q H >X S+ 0 0 60 -4,-2.5 4,-2.2 1,-0.3 3,-2.0 0.841 93.6 69.2 -59.2 -28.4 20.9 19.8 47.7 103 113 A E H 3X S+ 0 0 108 -4,-1.5 4,-1.0 1,-0.3 -1,-0.3 0.759 88.1 66.1 -58.0 -27.4 23.9 17.7 48.9 104 114 A G H <4 S+ 0 0 0 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.681 113.4 30.1 -66.8 -17.6 21.7 14.7 48.0 105 115 A F H X4 S+ 0 0 0 -3,-2.0 3,-1.3 -4,-0.3 4,-0.2 0.692 107.2 68.7-109.7 -33.0 21.9 15.7 44.3 106 116 A L H >< S+ 0 0 71 -4,-2.2 3,-1.7 1,-0.3 -3,-0.1 0.850 90.4 62.8 -62.7 -33.8 25.3 17.5 44.0 107 117 A W G >< S+ 0 0 20 -4,-1.0 3,-1.9 1,-0.3 -1,-0.3 0.683 83.7 77.1 -67.7 -18.8 27.4 14.4 44.5 108 118 A L G < S+ 0 0 1 -3,-1.3 7,-0.4 1,-0.3 27,-0.3 0.652 89.2 60.0 -67.4 -12.9 26.0 12.8 41.3 109 119 A R G < S+ 0 0 59 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.366 74.7 133.2 -87.3 -8.1 28.3 15.1 39.4 110 120 A R X - 0 0 74 -3,-1.9 3,-1.8 1,-0.1 5,-0.1 -0.293 60.6-132.7 -50.3 138.8 31.4 13.7 41.0 111 121 A A T 3 S+ 0 0 16 1,-0.3 115,-0.2 115,-0.1 116,-0.2 0.727 101.7 62.9 -66.3 -24.8 34.2 12.9 38.4 112 122 A D T 3 S+ 0 0 49 114,-0.1 2,-0.3 112,-0.0 -1,-0.3 0.364 103.4 52.4 -86.0 4.5 34.8 9.5 39.9 113 123 A I < - 0 0 1 -3,-1.8 2,-0.5 110,-0.1 -55,-0.3 -0.945 65.3-145.2-132.0 155.0 31.3 8.2 39.1 114 124 A V E -c 58 0A 27 -57,-2.0 -55,-2.5 -2,-0.3 2,-0.4 -0.997 25.9-156.4-111.4 120.9 29.0 8.0 36.2 115 125 A S E -c 59 0A 0 -2,-0.5 21,-2.1 -7,-0.4 20,-0.5 -0.829 9.7-171.3-105.0 136.8 25.5 8.4 37.4 116 126 A I E -cd 60 136A 0 -57,-2.8 -55,-3.2 -2,-0.4 2,-0.5 -0.994 11.2-155.7-131.7 126.0 22.6 7.1 35.4 117 127 A A E -cd 61 137A 0 19,-2.8 21,-2.8 -2,-0.4 2,-0.7 -0.948 5.0-162.2-101.9 128.1 18.8 7.7 36.0 118 128 A A E - d 0 138A 4 -57,-2.9 2,-0.5 -2,-0.5 -55,-0.5 -0.936 19.2-164.6-111.3 104.9 16.6 5.0 34.6 119 129 A V E + d 0 139A 0 19,-2.4 21,-3.0 -2,-0.7 2,-0.3 -0.878 18.9 174.1-112.4 121.4 13.1 6.6 34.4 120 130 A R - 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0 0 81 -5,-2.2 -1,-0.3 -6,-0.2 -2,-0.1 -0.558 63.4-125.9-115.9 168.0 8.1 27.7 44.1 155 165 A V - 0 0 104 -2,-0.2 2,-0.7 -3,-0.1 -7,-0.0 -0.804 39.3 -95.4-102.0 162.7 11.4 27.7 42.1 156 166 A P + 0 0 21 0, 0.0 5,-0.2 0, 0.0 3,-0.2 -0.684 53.6 162.9 -72.7 115.6 13.4 24.6 41.3 157 167 A D + 0 0 61 -2,-0.7 -55,-0.1 1,-0.1 -31,-0.0 0.149 46.8 88.1-126.5 21.6 16.0 24.5 44.1 158 168 A L S S- 0 0 7 -53,-0.0 -1,-0.1 -54,-0.0 -25,-0.1 -0.090 112.3 -89.5-109.6 32.0 17.4 21.0 44.0 159 169 A T S S+ 0 0 25 -3,-0.2 3,-0.2 1,-0.1 -2,-0.1 0.542 94.4 119.9 82.8 10.5 20.1 21.8 41.5 160 170 A G > + 0 0 0 1,-0.2 4,-2.0 2,-0.1 5,-0.2 0.626 52.9 77.8 -79.7 -17.0 18.1 21.1 38.4 161 171 A T H > S+ 0 0 74 -5,-0.2 4,-2.4 1,-0.2 5,-0.2 0.920 93.5 48.2 -65.1 -43.8 18.3 24.5 36.8 162 172 A Q H > S+ 0 0 153 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.950 113.9 43.5 -63.8 -50.3 21.8 24.2 35.5 163 173 A P H > S+ 0 0 18 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.897 112.5 55.2 -64.1 -34.7 21.5 20.7 33.8 164 174 A L H X S+ 0 0 2 -4,-2.0 4,-2.8 1,-0.2 5,-0.4 0.950 110.2 44.4 -59.1 -50.7 18.2 21.7 32.4 165 175 A V H X S+ 0 0 60 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.882 113.3 51.7 -62.9 -41.6 19.6 24.7 30.7 166 176 A E H < S+ 0 0 146 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.919 115.6 41.8 -57.9 -45.9 22.7 22.7 29.5 167 177 A L H < S+ 0 0 24 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.935 133.1 15.5 -69.4 -51.1 20.5 20.1 28.0 168 178 A V H < S- 0 0 26 -4,-2.8 4,-0.5 -5,-0.2 -3,-0.2 0.577 104.8-110.4-108.9 -8.8 17.7 22.1 26.3 169 179 A G X - 0 0 31 -4,-2.1 4,-2.2 -5,-0.4 5,-0.2 0.113 36.4 -82.1 85.7 152.2 19.0 25.7 26.2 170 180 A V H > S+ 0 0 76 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.864 125.0 55.0 -55.0 -38.9 17.8 28.6 28.2 171 181 A N H > S+ 0 0 131 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.959 111.5 40.8 -69.0 -50.7 14.9 29.4 25.9 172 182 A R H > S+ 0 0 91 -4,-0.5 4,-2.9 1,-0.2 5,-0.2 0.866 112.0 58.5 -63.1 -33.8 13.3 25.9 26.0 173 183 A A H X S+ 0 0 7 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.925 105.7 48.9 -61.5 -41.3 14.1 25.8 29.7 174 184 A I H X S+ 0 0 89 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.940 111.9 49.2 -59.9 -47.5 12.0 29.0 30.2 175 185 A E H X S+ 0 0 59 -4,-2.2 4,-1.2 1,-0.2 6,-0.3 0.948 114.7 43.6 -62.2 -45.0 9.2 27.5 28.2 176 186 A L H X>S+ 0 0 6 -4,-2.9 4,-1.0 1,-0.2 5,-0.9 0.898 120.3 40.3 -68.2 -44.4 9.2 24.2 30.1 177 187 A C H <5S+ 0 0 16 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.899 115.1 48.3 -74.6 -39.8 9.5 25.7 33.6 178 188 A L H <5S+ 0 0 133 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.618 119.6 39.7 -82.5 -11.8 7.1 28.7 33.1 179 189 A T H <5S- 0 0 77 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.567 93.1-148.5 -95.6 -20.9 4.4 26.5 31.7 180 190 A A T <5 + 0 0 13 -4,-1.0 -3,-0.2 1,-0.2 -4,-0.1 0.837 39.9 167.1 52.5 39.8 5.1 23.7 34.2 181 191 A R < - 0 0 68 -5,-0.9 -34,-0.5 -6,-0.3 2,-0.4 -0.424 37.1-119.5 -84.9 162.1 4.0 21.4 31.3 182 192 A T E -I 146 0C 66 -36,-0.2 2,-0.4 -3,-0.1 -36,-0.2 -0.848 26.2-160.7-101.1 134.3 4.5 17.6 31.1 183 193 A I E -I 145 0C 4 -38,-2.7 -38,-2.5 -2,-0.4 2,-0.1 -0.890 9.9-132.8-115.8 143.6 6.5 16.2 28.3 184 194 A D E > -I 144 0C 78 -2,-0.4 4,-2.8 -40,-0.2 -40,-0.2 -0.237 32.9 -96.9 -86.8 174.7 6.5 12.6 27.0 185 195 A A H > S+ 0 0 5 -42,-0.8 4,-2.3 -44,-0.4 5,-0.1 0.847 121.4 55.5 -64.9 -34.0 9.4 10.4 26.1 186 196 A A H > S+ 0 0 74 2,-0.2 4,-2.2 -45,-0.2 -1,-0.2 0.908 112.6 42.4 -62.1 -49.4 9.3 11.2 22.4 187 197 A E H > S+ 0 0 50 2,-0.2 4,-2.6 1,-0.2 6,-0.3 0.907 111.0 56.4 -63.0 -42.3 9.6 14.9 23.2 188 198 A A H <>S+ 0 0 0 -4,-2.8 5,-2.2 1,-0.2 6,-0.9 0.924 109.0 46.8 -56.5 -40.3 12.2 14.2 25.8 189 199 A A H ><5S+ 0 0 46 -4,-2.3 3,-1.6 4,-0.2 -1,-0.2 0.929 110.3 52.4 -67.5 -43.1 14.4 12.5 23.2 190 200 A Q H 3<5S+ 0 0 161 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.857 111.2 48.0 -60.4 -38.1 13.9 15.3 20.7 191 201 A L T 3<5S- 0 0 24 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.364 115.6-112.0 -85.9 6.3 15.0 17.8 23.3 192 202 A R T < 5S+ 0 0 152 -3,-1.6 -3,-0.2 -4,-0.2 -2,-0.1 0.564 83.2 123.7 72.8 12.1 18.2 15.8 24.4 193 203 A L S - 0 0 48 -2,-0.3 3,-2.2 -59,-0.2 4,-0.5 -0.318 48.0-112.6 -57.9 145.8 10.5 0.1 25.5 200 210 A D G > S+ 0 0 59 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.882 116.7 53.1 -49.7 -43.5 9.4 -0.2 29.1 201 211 A A G 3 S+ 0 0 90 1,-0.3 -1,-0.3 2,-0.1 4,-0.3 0.685 109.5 50.3 -68.9 -14.8 10.2 -3.9 29.2 202 212 A E G <> S+ 0 0 104 -3,-2.2 4,-2.4 1,-0.1 -1,-0.3 0.348 79.4 98.1-103.2 -2.1 13.7 -3.3 27.9 203 213 A L H <> S+ 0 0 2 -3,-1.4 4,-2.5 -4,-0.5 5,-0.2 0.936 84.2 48.1 -60.2 -45.2 14.7 -0.6 30.4 204 214 A D H > S+ 0 0 100 -4,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.929 113.9 47.4 -62.3 -39.4 16.6 -2.9 32.8 205 215 A A H > S+ 0 0 55 -4,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.849 110.1 52.6 -68.2 -38.4 18.5 -4.5 29.8 206 216 A A H X S+ 0 0 6 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.901 110.4 48.2 -62.9 -42.5 19.3 -1.1 28.3 207 217 A V H X S+ 0 0 4 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.962 111.3 50.6 -63.5 -44.5 20.8 0.1 31.7 208 218 A D H X S+ 0 0 79 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.864 109.0 51.2 -61.5 -38.7 22.8 -3.2 31.9 209 219 A A H X S+ 0 0 50 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.895 111.2 47.6 -65.3 -38.7 24.1 -2.7 28.4 210 220 A L H X S+ 0 0 27 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.929 110.6 52.3 -67.0 -43.8 25.2 0.9 29.2 211 221 A V H X S+ 0 0 10 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.915 108.2 51.2 -58.7 -44.7 26.9 -0.3 32.4 212 222 A A H X S+ 0 0 62 -4,-2.5 4,-1.1 1,-0.2 -1,-0.2 0.899 109.7 50.0 -61.6 -43.0 28.8 -3.0 30.5 213 223 A Q H < S+ 0 0 134 -4,-1.9 4,-0.5 1,-0.2 3,-0.3 0.894 112.3 47.6 -60.1 -43.4 30.1 -0.3 28.0 214 224 A L H >< S+ 0 0 38 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.922 108.6 53.2 -64.2 -42.8 31.2 1.9 30.8 215 225 A L H 3< S+ 0 0 55 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.745 99.2 64.9 -65.0 -27.2 32.9 -0.9 32.7 216 226 A A T 3< S+ 0 0 84 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.683 89.4 77.1 -72.4 -16.4 34.9 -1.8 29.6 217 227 A V S < S- 0 0 70 -3,-1.4 5,-0.1 -4,-0.5 0, 0.0 -0.800 100.6-100.0 -91.7 131.2 36.7 1.6 29.7 218 228 A P > - 0 0 87 0, 0.0 4,-2.4 0, 0.0 3,-0.4 -0.283 27.6-127.2 -54.5 139.0 39.5 1.9 32.3 219 229 A A H > S+ 0 0 46 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.817 103.5 50.7 -55.0 -43.4 38.4 3.6 35.5 220 230 A A H > S+ 0 0 35 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.871 112.1 46.2 -71.0 -37.2 41.2 6.2 35.7 221 231 A A H > S+ 0 0 29 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.885 111.9 52.7 -69.7 -39.9 40.8 7.3 32.1 222 232 A A H X S+ 0 0 31 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.956 112.0 45.5 -56.6 -48.0 37.0 7.5 32.6 223 233 A R H X S+ 0 0 108 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.925 114.1 47.5 -64.2 -46.1 37.4 9.7 35.7 224 234 A A H X S+ 0 0 21 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.888 113.0 48.9 -62.9 -39.0 40.0 12.0 34.1 225 235 A T H X S+ 0 0 72 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.924 109.4 51.0 -70.5 -42.9 37.9 12.4 31.0 226 236 A K H X S+ 0 0 25 -4,-2.7 4,-2.5 -115,-0.2 -2,-0.2 0.941 109.2 52.6 -58.9 -43.7 34.7 13.2 32.9 227 237 A E H X S+ 0 0 86 -4,-2.3 4,-0.7 -5,-0.2 -1,-0.2 0.920 110.7 47.7 -57.0 -42.2 36.7 15.9 34.9 228 238 A L H >X S+ 0 0 30 -4,-1.9 3,-1.1 1,-0.2 4,-0.8 0.933 110.3 51.2 -64.0 -44.2 37.9 17.4 31.7 229 239 A L H >X S+ 0 0 122 -4,-2.7 3,-0.7 1,-0.3 4,-0.6 0.878 104.2 57.3 -63.0 -38.9 34.4 17.5 30.1 230 240 A L H 3< S+ 0 0 103 -4,-2.5 -1,-0.3 1,-0.2 4,-0.2 0.680 110.9 43.8 -65.2 -21.7 32.9 19.2 33.1 231 241 A Q H - 0 0 102 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.390 37.8-101.8 -74.9 169.6 38.4 29.4 27.1 237 247 A L H > S+ 0 0 148 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.921 120.3 53.2 -66.3 -41.6 39.9 27.1 24.4 238 248 A A H > S+ 0 0 65 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.918 112.0 46.4 -55.6 -47.0 43.5 27.9 25.4 239 249 A T H > S+ 0 0 35 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.907 110.6 51.6 -64.4 -43.7 42.9 27.0 28.9 240 250 A Q H X S+ 0 0 16 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.939 107.5 52.6 -63.7 -35.0 41.0 23.9 28.1 241 251 A A H X S+ 0 0 35 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.891 110.1 49.2 -63.7 -40.0 43.9 22.7 25.9 242 252 A R H X S+ 0 0 115 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.2 0.931 111.2 48.8 -64.9 -44.0 46.2 23.2 28.8 243 253 A V H X S+ 0 0 32 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.885 110.4 52.4 -59.3 -43.4 43.9 21.3 31.2 244 254 A E H X S+ 0 0 103 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.930 110.9 46.0 -60.0 -47.5 43.7 18.4 28.6 245 255 A R H X S+ 0 0 145 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.904 110.0 53.5 -70.1 -34.4 47.5 18.1 28.3 246 256 A T H X S+ 0 0 84 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.897 110.4 48.1 -62.6 -42.7 48.0 18.3 32.0 247 257 A A H X S+ 0 0 23 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.887 109.7 52.7 -65.2 -37.3 45.5 15.4 32.4 248 258 A Q H X S+ 0 0 113 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.913 104.0 56.7 -68.4 -36.8 47.3 13.4 29.6 249 259 A L H X S+ 0 0 114 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.894 107.3 48.4 -60.5 -40.5 50.6 13.8 31.3 250 260 A A H X S+ 0 0 61 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.874 111.8 49.7 -66.8 -38.0 49.1 12.2 34.4 251 261 A R H X S+ 0 0 26 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.930 111.7 47.9 -64.7 -42.6 47.7 9.3 32.3 252 262 A L H X S+ 0 0 100 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.902 110.4 52.5 -66.8 -36.9 51.0 8.7 30.6 253 263 A A H X S+ 0 0 57 -4,-2.2 4,-1.5 -5,-0.3 -1,-0.2 0.891 112.4 44.2 -65.4 -42.4 52.8 8.7 33.9 254 264 A E H X S+ 0 0 100 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.897 113.0 50.9 -66.3 -42.2 50.4 6.1 35.4 255 265 A L H < S+ 0 0 103 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.865 108.6 53.3 -65.6 -33.7 50.6 4.0 32.2 256 266 A A H < S+ 0 0 83 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.847 105.3 54.4 -67.9 -36.2 54.4 4.1 32.4 257 267 A K H < 0 0 113 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.870 360.0 360.0 -62.5 -36.7 54.3 2.9 36.0 258 268 A A < 0 0 118 -4,-1.5 0, 0.0 0, 0.0 0, 0.0 -0.389 360.0 360.0 -74.2 360.0 52.2 -0.3 35.0