==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 29-MAR-07 2PBP . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE SUBUNIT I; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR J.JEYAKANTHAN,S.P.KANAUJIA,R.C.VASUKI,K.SEKAR,Y.AGARI,A.EBIH . 255 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14033.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.9 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 0.4 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 . 9 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 38.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 1 1 3 0 1 1 1 0 1 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 . 0 1 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 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 4 A F 0 0 144 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 139.3 3.4 49.6 22.0 2 5 A V + 0 0 122 3,-0.0 3,-0.1 28,-0.0 28,-0.1 0.460 360.0 41.8-118.8 -7.1 1.3 52.1 20.1 3 6 A S S S+ 0 0 7 26,-0.1 15,-2.7 1,-0.1 2,-0.3 0.492 114.6 39.6-117.8 -9.5 4.0 54.3 18.5 4 7 A I E -A 17 0A 10 13,-0.3 2,-0.4 14,-0.1 13,-0.2 -0.906 61.1-145.1-137.5 165.7 6.6 51.7 17.5 5 8 A A E -A 16 0A 34 11,-2.2 11,-3.0 -2,-0.3 2,-0.3 -0.987 16.8-165.4-135.3 121.8 6.8 48.2 16.0 6 9 A A E +A 15 0A 53 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.843 15.1 157.6-111.0 147.1 9.6 45.8 17.0 7 10 A R E -A 14 0A 117 7,-2.1 7,-3.3 -2,-0.3 2,-0.4 -0.966 29.1-124.5-156.4 166.2 10.6 42.6 15.2 8 11 A Q E -A 13 0A 102 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.953 13.0-174.5-125.4 142.1 13.6 40.2 15.0 9 12 A E E > S-A 12 0A 115 3,-2.7 3,-1.6 -2,-0.4 2,-0.3 -0.882 70.7 -56.6-132.0 95.5 15.6 39.0 12.0 10 13 A G T 3 S- 0 0 68 -2,-0.4 182,-0.0 1,-0.3 -1,-0.0 -0.527 121.1 -17.2 69.3-127.8 18.1 36.4 13.2 11 14 A A T 3 S+ 0 0 25 -2,-0.3 37,-2.9 36,-0.1 38,-1.5 0.192 119.3 98.7 -95.5 15.9 20.2 38.0 15.9 12 15 A V E < -Ab 9 49A 4 -3,-1.6 -3,-2.7 35,-0.2 2,-0.5 -0.909 59.9-154.9-109.3 124.4 19.2 41.5 14.8 13 16 A G E -Ab 8 50A 0 36,-3.0 38,-2.9 -2,-0.5 2,-0.5 -0.851 11.6-158.4 -98.3 129.9 16.5 43.4 16.7 14 17 A I E -Ab 7 51A 2 -7,-3.3 -7,-2.1 -2,-0.5 2,-0.5 -0.920 10.2-170.5-112.9 131.8 14.6 46.0 14.7 15 18 A I E -Ab 6 52A 0 36,-2.8 38,-2.1 -2,-0.5 2,-0.6 -0.969 8.5-168.8-120.6 114.1 12.7 48.9 16.1 16 19 A E E -Ab 5 53A 49 -11,-3.0 -11,-2.2 -2,-0.5 2,-0.3 -0.913 22.5-130.7-107.4 118.8 10.6 50.8 13.6 17 20 A L E -Ab 4 54A 2 36,-2.8 38,-2.0 -2,-0.6 -13,-0.3 -0.536 24.9-163.5 -64.4 127.8 9.1 54.2 14.6 18 21 A A + 0 0 18 -15,-2.7 -14,-0.1 -2,-0.3 3,-0.1 -0.242 57.9 91.1-115.9 46.3 5.5 53.8 13.5 19 22 A R > > + 0 0 87 36,-0.2 5,-3.0 1,-0.1 3,-2.0 -0.379 33.8 149.5-131.7 55.6 3.9 57.2 13.5 20 23 A P G > 5 + 0 0 51 0, 0.0 3,-1.7 0, 0.0 37,-0.2 0.749 65.0 75.2 -59.6 -24.0 4.5 58.4 9.9 21 24 A D G 3 5S+ 0 0 110 1,-0.3 -2,-0.0 -3,-0.1 35,-0.0 0.747 111.4 26.9 -60.8 -23.9 1.3 60.4 10.1 22 25 A V G X 5S- 0 0 63 -3,-2.0 3,-1.0 3,-0.0 -1,-0.3 -0.026 121.8-101.5-126.3 27.7 3.2 62.8 12.2 23 26 A L T < 5S- 0 0 47 -3,-1.7 38,-1.3 1,-0.2 3,-0.1 0.841 70.6 -68.3 54.7 37.9 6.7 62.1 10.8 24 27 A N T 3 - 0 0 23 -2,-2.0 4,-2.6 35,-0.2 5,-0.2 -0.286 56.3 -97.3 -75.5 170.2 7.2 63.3 21.8 28 31 A R H > S+ 0 0 67 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.884 127.8 52.4 -58.8 -35.9 7.9 62.2 25.4 29 32 A Q H > S+ 0 0 111 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.924 109.2 47.9 -65.2 -45.2 5.5 59.3 24.8 30 33 A M H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.929 111.8 50.0 -61.3 -47.0 7.3 58.1 21.7 31 34 A V H X S+ 0 0 7 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.912 108.0 53.7 -59.3 -43.3 10.7 58.4 23.4 32 35 A A H X S+ 0 0 36 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.902 109.7 47.8 -59.4 -41.5 9.5 56.4 26.4 33 36 A E H X S+ 0 0 10 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.900 111.0 50.9 -66.5 -39.9 8.3 53.6 24.0 34 37 A I H X S+ 0 0 2 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.933 110.6 49.4 -62.4 -45.4 11.7 53.6 22.2 35 38 A V H X S+ 0 0 3 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.917 111.8 48.5 -59.7 -44.9 13.5 53.4 25.5 36 39 A A H X S+ 0 0 43 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.926 114.4 45.3 -62.3 -45.6 11.4 50.5 26.6 37 40 A A H X S+ 0 0 4 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.912 114.8 47.6 -65.8 -43.9 11.8 48.6 23.3 38 41 A V H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.914 111.4 49.5 -65.5 -43.2 15.6 49.2 23.2 39 42 A E H X S+ 0 0 40 -4,-2.7 4,-1.7 -5,-0.2 -1,-0.2 0.867 109.0 54.8 -65.0 -32.7 16.2 48.2 26.8 40 43 A A H X S+ 0 0 41 -4,-1.7 4,-0.9 -5,-0.2 -2,-0.2 0.945 112.3 41.3 -64.4 -48.7 14.2 45.0 26.1 41 44 A F H < S+ 0 0 18 -4,-2.1 3,-0.3 1,-0.2 6,-0.3 0.847 110.8 58.9 -66.8 -33.8 16.4 44.1 23.2 42 45 A D H < S+ 0 0 39 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.854 107.5 46.2 -63.9 -34.4 19.5 45.1 25.1 43 46 A R H < S+ 0 0 176 -4,-1.7 2,-0.8 -3,-0.2 -1,-0.2 0.661 93.8 91.2 -81.1 -18.7 18.6 42.6 27.9 44 47 A N >< - 0 0 58 -4,-0.9 3,-2.0 -3,-0.3 -1,-0.0 -0.702 61.6-161.6 -82.8 108.9 17.9 39.8 25.3 45 48 A E T 3 S+ 0 0 175 -2,-0.8 -1,-0.2 1,-0.3 -4,-0.1 0.633 87.7 69.4 -66.3 -10.6 21.2 37.9 24.7 46 49 A K T 3 S+ 0 0 147 1,-0.1 2,-0.7 2,-0.0 -1,-0.3 0.675 87.6 77.1 -77.9 -17.9 19.7 36.6 21.5 47 50 A V < + 0 0 6 -3,-2.0 -35,-0.2 -6,-0.3 3,-0.1 -0.852 50.0 167.4 -98.3 116.3 19.9 40.1 20.1 48 51 A R + 0 0 56 -37,-2.9 2,-0.3 -2,-0.7 -36,-0.2 0.647 69.6 27.4-100.3 -20.4 23.5 41.0 19.0 49 52 A V E -b 12 0A 0 -38,-1.5 -36,-3.0 44,-0.1 2,-0.5 -0.998 65.0-153.4-144.5 140.3 22.6 44.2 17.1 50 53 A I E -bc 13 95A 0 44,-2.7 46,-3.2 -2,-0.3 2,-0.5 -0.959 10.1-163.6-116.4 130.9 19.8 46.7 17.4 51 54 A V E -bc 14 96A 0 -38,-2.9 -36,-2.8 -2,-0.5 2,-0.4 -0.962 0.8-162.0-117.7 129.9 18.6 48.7 14.3 52 55 A L E +bc 15 97A 2 44,-2.9 46,-3.5 -2,-0.5 2,-0.3 -0.914 22.9 151.1-109.9 136.3 16.5 51.8 14.6 53 56 A T E -bc 16 98A 9 -38,-2.1 -36,-2.8 -2,-0.4 2,-0.3 -0.970 34.7-116.3-155.8 166.4 14.6 53.2 11.6 54 57 A G E -b 17 0A 8 44,-0.6 2,-0.3 -2,-0.3 -36,-0.1 -0.844 18.7-125.9-114.9 150.2 11.5 55.1 10.8 55 58 A R S > S+ 0 0 98 -38,-2.0 3,-0.5 -2,-0.3 2,-0.2 -0.658 77.0 9.0 -87.9 144.8 8.3 54.2 8.8 56 59 A G T 3 S- 0 0 50 -2,-0.3 -2,-0.1 1,-0.2 -35,-0.0 -0.545 119.4 -37.1 89.6-154.4 7.3 56.5 5.9 57 60 A R T 3 S+ 0 0 176 -2,-0.2 45,-0.7 -37,-0.2 2,-0.3 0.612 119.2 64.7 -87.3 -12.3 9.4 59.3 4.5 58 61 A A E < -f 102 0B 2 -3,-0.5 45,-0.1 43,-0.3 3,-0.1 -0.843 58.7-156.2-115.0 150.5 10.9 60.5 7.8 59 62 A F E S- 0 0 0 43,-2.0 2,-0.3 -2,-0.3 44,-0.2 0.941 79.8 -41.0 -79.0 -60.6 13.3 58.9 10.3 60 63 A A E -f 103 0B 0 42,-2.4 44,-1.4 -6,-0.1 -1,-0.2 -0.874 51.0-155.3-171.5 134.4 12.1 61.1 13.1 61 64 A A - 0 0 19 -38,-1.3 -35,-2.2 -2,-0.3 44,-0.1 -0.517 37.7 -92.4-101.6 175.4 11.1 64.7 13.7 62 65 A G - 0 0 24 -37,-0.2 -35,-0.2 1,-0.2 -1,-0.2 -0.244 58.7 -63.0 -83.6 176.9 11.2 66.5 17.0 63 66 A A - 0 0 26 -37,-0.5 -1,-0.2 -38,-0.2 -36,-0.1 -0.289 66.0-102.2 -57.3 142.8 8.4 66.9 19.6 64 67 A D > - 0 0 69 1,-0.1 4,-2.0 -3,-0.1 3,-0.4 -0.248 23.3-115.7 -67.7 156.9 5.5 68.9 18.1 65 68 A I H > S+ 0 0 94 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.853 112.0 62.3 -61.8 -37.4 5.0 72.5 19.1 66 69 A Q H > S+ 0 0 161 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.904 108.5 42.5 -57.7 -40.5 1.7 71.8 20.8 67 70 A E H >4 S+ 0 0 39 -3,-0.4 3,-0.8 1,-0.2 4,-0.3 0.921 117.2 46.2 -71.8 -42.9 3.5 69.6 23.3 68 71 A M H >< S+ 0 0 61 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.847 103.5 63.2 -67.6 -34.6 6.4 72.0 23.7 69 72 A A H 3< S+ 0 0 78 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.702 94.5 62.8 -64.6 -19.5 4.2 75.0 24.1 70 73 A K T << S+ 0 0 132 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.682 90.6 94.7 -77.9 -18.2 2.7 73.5 27.3 71 74 A D < + 0 0 37 -3,-1.5 3,-0.0 -4,-0.3 -3,-0.0 -0.312 42.9 169.9 -81.7 159.2 6.1 73.7 29.0 72 75 A D > - 0 0 77 -2,-0.1 4,-2.5 1,-0.0 5,-0.3 -0.906 52.3 -86.2-151.0 167.0 7.7 76.2 31.3 73 76 A P H > S+ 0 0 107 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.875 125.0 40.8 -48.4 -48.9 11.0 76.0 33.4 74 77 A I H > S+ 0 0 111 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.906 113.3 52.3 -70.9 -42.7 9.4 74.4 36.5 75 78 A R H > S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.917 113.1 46.6 -58.5 -43.0 7.1 72.0 34.6 76 79 A L H X S+ 0 0 65 -4,-2.5 4,-2.4 2,-0.2 5,-0.4 0.893 107.5 56.4 -67.0 -40.1 10.2 70.8 32.7 77 80 A E H < S+ 0 0 140 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.933 112.6 41.3 -57.9 -46.2 12.3 70.5 35.8 78 81 A W H < S+ 0 0 216 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.846 111.5 56.7 -71.3 -33.7 9.7 68.1 37.3 79 82 A L H < S- 0 0 59 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.898 76.9-172.3 -63.4 -41.3 9.2 66.2 34.0 80 83 A N >< + 0 0 102 -4,-2.4 3,-1.6 1,-0.1 4,-0.3 0.889 15.1 168.0 46.2 46.6 12.9 65.4 33.8 81 84 A Q T > + 0 0 44 -5,-0.4 3,-1.0 1,-0.3 4,-0.5 0.718 62.0 67.0 -62.9 -24.2 12.2 64.1 30.3 82 85 A F T 3> S+ 0 0 81 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.551 78.0 80.5 -79.2 -3.4 15.8 63.8 29.3 83 86 A A H <> S+ 0 0 30 -3,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.841 89.8 56.8 -67.0 -30.7 16.5 61.1 31.8 84 87 A D H <> S+ 0 0 40 -3,-1.0 4,-1.2 -4,-0.3 -1,-0.2 0.864 104.1 51.5 -67.0 -35.1 14.9 58.8 29.2 85 88 A W H > S+ 0 0 20 -4,-0.5 4,-1.6 1,-0.2 -1,-0.2 0.853 105.0 56.0 -70.1 -32.3 17.6 60.0 26.7 86 89 A D H X S+ 0 0 100 -4,-1.6 4,-0.9 1,-0.2 -1,-0.2 0.859 102.5 56.4 -66.3 -33.6 20.3 59.2 29.3 87 90 A R H < S+ 0 0 106 -4,-1.4 3,-0.4 1,-0.2 -1,-0.2 0.857 105.3 51.4 -65.7 -33.5 18.9 55.6 29.4 88 91 A L H >< S+ 0 0 4 -4,-1.2 3,-1.3 1,-0.2 -1,-0.2 0.871 103.1 60.4 -69.7 -35.3 19.4 55.4 25.6 89 92 A S H 3< S+ 0 0 41 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.737 103.8 49.8 -63.8 -25.6 23.0 56.6 26.1 90 93 A I T 3< S+ 0 0 123 -4,-0.9 -1,-0.2 -3,-0.4 2,-0.2 0.291 73.1 129.0-100.8 11.1 23.9 53.6 28.3 91 94 A V < - 0 0 6 -3,-1.3 4,-0.1 1,-0.2 -52,-0.1 -0.495 41.7-163.0 -65.0 128.1 22.6 50.8 26.1 92 95 A K + 0 0 76 -2,-0.2 -1,-0.2 2,-0.1 114,-0.1 0.773 59.0 90.5 -88.1 -27.1 25.5 48.3 25.8 93 96 A T S S- 0 0 12 1,-0.1 -44,-0.1 113,-0.1 -45,-0.1 -0.407 94.7 -90.4 -70.2 143.2 24.3 46.3 22.7 94 97 A P - 0 0 18 0, 0.0 -44,-2.7 0, 0.0 2,-0.4 -0.303 47.8-162.5 -55.6 133.7 25.5 47.5 19.3 95 98 A M E -c 50 0A 2 -46,-0.2 20,-2.2 -4,-0.1 21,-1.4 -0.983 9.8-171.9-126.8 131.1 23.0 50.0 17.9 96 99 A I E -cd 51 116A 1 -46,-3.2 -44,-2.9 -2,-0.4 2,-0.6 -0.962 13.7-146.2-122.9 136.1 22.7 51.2 14.3 97 100 A A E -cd 52 117A 0 19,-2.5 21,-2.8 -2,-0.4 2,-0.9 -0.892 3.5-161.7-102.8 124.3 20.4 53.9 12.9 98 101 A A E -cd 53 118A 0 -46,-3.5 2,-1.1 -2,-0.6 -44,-0.6 -0.849 15.2-158.5-102.9 91.9 19.0 53.4 9.4 99 102 A V E + d 0 119A 0 19,-1.9 21,-2.5 -2,-0.9 24,-0.2 -0.637 17.6 175.8 -81.0 100.2 18.1 56.9 8.6 100 103 A N - 0 0 25 -2,-1.1 2,-0.2 19,-0.2 -1,-0.2 0.453 63.1 -37.4 -81.8 -5.9 15.5 56.7 5.9 101 104 A G S S+ 0 0 0 1,-0.1 23,-0.9 23,-0.1 -43,-0.3 -0.822 107.3 22.6-178.4-140.5 14.7 60.4 5.7 102 105 A L E +fg 58 124B 24 -45,-0.7 -42,-2.4 -2,-0.2 -43,-2.0 -0.283 44.7 177.5 -57.2 131.0 14.3 63.5 7.9 103 106 A A E +fg 60 125B 0 21,-2.3 23,-1.4 -44,-0.2 2,-0.4 -0.784 20.8 163.4-135.4 82.7 16.1 63.3 11.2 104 107 A L E > - g 0 126B 18 -44,-1.4 3,-2.3 -2,-0.3 2,-0.2 -0.870 52.3 -29.3-112.0 141.9 15.5 66.8 12.7 105 108 A G T >> S+ 0 0 3 21,-2.9 4,-2.2 -2,-0.4 3,-0.8 -0.404 141.5 11.3 59.8-121.4 15.8 67.9 16.3 106 109 A G H 3> S+ 0 0 8 1,-0.3 4,-2.2 -2,-0.2 -1,-0.3 0.831 129.2 62.0 -55.4 -31.3 15.2 65.0 18.6 107 110 A G H <> S+ 0 0 0 -3,-2.3 4,-1.9 2,-0.2 -1,-0.3 0.902 104.6 44.8 -61.7 -42.1 15.4 62.9 15.4 108 111 A F H <> S+ 0 0 2 -3,-0.8 4,-2.6 18,-0.4 -1,-0.2 0.911 112.7 52.9 -67.4 -41.6 19.0 63.9 14.8 109 112 A E H X S+ 0 0 7 -4,-2.2 4,-1.1 1,-0.2 -2,-0.2 0.839 106.7 52.8 -63.7 -32.1 19.7 63.3 18.5 110 113 A L H < S+ 0 0 3 -4,-2.2 4,-0.5 2,-0.2 3,-0.4 0.933 110.4 46.6 -68.9 -44.9 18.2 59.8 18.3 111 114 A A H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.920 110.5 53.2 -62.6 -42.2 20.5 58.9 15.3 112 115 A L H 3< S+ 0 0 13 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.762 99.8 63.6 -64.5 -24.4 23.5 60.4 17.2 113 116 A S T 3< S+ 0 0 11 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.648 91.1 84.1 -74.2 -15.3 22.7 58.2 20.2 114 117 A C S < S- 0 0 11 -3,-1.5 -18,-0.2 -4,-0.5 3,-0.1 -0.405 83.7-126.3 -83.6 165.8 23.4 55.1 18.0 115 118 A D S S+ 0 0 52 -20,-2.2 2,-0.3 1,-0.2 -19,-0.2 0.812 90.5 17.0 -81.9 -33.9 26.8 53.7 17.4 116 119 A L E -d 96 0A 50 -21,-1.4 -19,-2.5 -5,-0.1 2,-0.4 -0.974 68.2-149.7-137.5 150.7 26.8 53.7 13.6 117 120 A I E -d 97 0A 6 -2,-0.3 58,-2.3 -21,-0.2 59,-1.1 -0.981 7.8-172.6-128.7 122.2 24.6 55.5 11.2 118 121 A V E -de 98 176A 1 -21,-2.8 -19,-1.9 -2,-0.4 2,-0.3 -0.966 22.6-163.3-109.7 122.9 23.7 54.2 7.7 119 122 A A E -de 99 177A 0 57,-2.8 59,-2.5 -2,-0.5 -19,-0.2 -0.845 16.5-135.5-118.1 150.4 21.8 56.8 5.8 120 123 A S E > - 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0 0 83 -5,-1.8 -1,-0.3 -6,-0.1 -2,-0.1 -0.221 66.2-128.7-119.1-150.5 14.8 77.2 22.0 135 138 A M - 0 0 125 -2,-0.1 2,-0.2 -3,-0.1 5,-0.0 -0.953 36.3 -70.1-157.6 172.2 17.7 74.7 21.5 136 139 A P + 0 0 8 0, 0.0 5,-0.2 0, 0.0 3,-0.1 -0.530 42.5 177.2 -70.4 138.5 18.5 71.0 21.4 137 140 A G + 0 0 40 -2,-0.2 -55,-0.0 1,-0.1 -31,-0.0 0.381 62.1 70.2-124.6 4.1 18.1 69.4 24.8 138 141 A A S S- 0 0 6 -53,-0.0 -1,-0.1 -52,-0.0 0, 0.0 -0.269 124.6 -69.7-117.5 45.1 18.8 65.7 24.3 139 142 A G S > S+ 0 0 23 -3,-0.1 4,-3.1 3,-0.0 5,-0.4 0.296 96.5 123.6 91.5 -10.7 22.6 65.7 23.6 140 143 A G H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 5,-0.3 0.893 77.2 44.2 -50.2 -49.1 22.5 67.4 20.2 141 144 A T H > S+ 0 0 31 -5,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.822 119.7 44.8 -68.3 -29.2 24.8 70.3 21.2 142 145 A Q H > S+ 0 0 117 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.964 115.4 40.7 -79.4 -56.9 27.1 67.8 22.9 143 146 A R H X S+ 0 0 66 -4,-3.1 4,-1.6 1,-0.2 -3,-0.2 0.878 115.6 51.1 -62.6 -38.8 27.4 64.9 20.5 144 147 A L H X S+ 0 0 0 -4,-1.7 4,-2.6 -5,-0.4 5,-0.3 0.935 110.5 48.9 -65.1 -44.4 27.6 67.2 17.4 145 148 A T H X S+ 0 0 50 -4,-0.9 4,-2.1 -5,-0.3 -1,-0.2 0.891 110.1 50.8 -62.3 -41.0 30.4 69.3 18.9 146 149 A K H < S+ 0 0 119 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.854 114.8 45.2 -66.3 -32.3 32.4 66.2 19.9 147 150 A L H < S+ 0 0 83 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.893 131.9 12.6 -79.5 -41.5 32.1 64.9 16.3 148 151 A I H < S- 0 0 4 -4,-2.6 4,-0.5 1,-0.2 -3,-0.2 0.389 105.6-107.0-120.6 4.5 32.8 67.9 14.2 149 152 A G X - 0 0 25 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.105 34.7 -81.6 88.3 156.8 34.3 70.6 16.5 150 153 A P H > S+ 0 0 74 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.812 121.2 60.0 -65.9 -33.5 32.8 73.8 17.9 151 154 A K H > S+ 0 0 182 2,-0.2 4,-0.9 1,-0.2 -2,-0.1 0.953 116.2 31.5 -61.4 -50.9 33.5 75.9 14.8 152 155 A R H > S+ 0 0 126 -4,-0.5 4,-1.7 2,-0.2 3,-0.2 0.889 117.0 58.1 -75.6 -37.0 31.4 73.8 12.5 153 156 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.912 103.4 51.3 -59.3 -46.2 28.9 72.8 15.2 154 157 A L H X S+ 0 0 69 -4,-2.3 4,-2.7 1,-0.2 5,-0.3 0.838 103.9 59.5 -62.4 -32.4 27.9 76.3 16.1 155 158 A E H X S+ 0 0 115 -4,-0.9 4,-1.6 -5,-0.2 6,-0.3 0.966 113.7 36.2 -59.6 -51.6 27.2 77.0 12.4 156 159 A W H X S+ 0 0 25 -4,-1.7 4,-2.0 1,-0.2 -29,-0.4 0.893 119.7 47.8 -69.5 -41.1 24.6 74.3 12.3 157 160 A L H < S+ 0 0 16 -4,-2.8 -27,-0.3 1,-0.2 -2,-0.2 0.870 114.4 45.4 -69.3 -38.0 23.2 74.8 15.8 158 161 A W H < S+ 0 0 183 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.817 122.2 35.1 -75.8 -32.2 22.9 78.6 15.4 159 162 A T H < S- 0 0 75 -4,-1.6 -2,-0.2 -5,-0.3 -3,-0.2 0.731 89.1-140.9 -94.5 -26.7 21.3 78.6 11.9 160 163 A G < + 0 0 9 -4,-2.0 -3,-0.1 -5,-0.2 -4,-0.1 0.642 44.1 159.8 73.7 14.0 19.2 75.4 12.1 161 164 A A - 0 0 44 -6,-0.3 -34,-0.5 -5,-0.3 2,-0.4 -0.288 42.8-107.1 -68.7 154.0 20.1 74.6 8.5 162 165 A R - 0 0 124 -36,-0.2 2,-0.4 -3,-0.1 -36,-0.2 -0.671 23.8-144.3 -88.8 137.2 19.7 71.0 7.2 163 166 A M E -H 125 0B 2 -38,-4.2 -38,-2.8 -2,-0.4 2,-0.1 -0.826 17.7-129.3 -99.2 130.3 22.8 68.9 6.6 164 167 A S E > -H 124 0B 54 -2,-0.4 4,-2.0 -40,-0.2 -40,-0.2 -0.351 23.1-112.3 -74.6 161.2 22.7 66.5 3.7 165 168 A A H > S+ 0 0 4 -42,-1.1 4,-1.9 -44,-0.2 9,-0.2 0.894 115.9 57.3 -59.8 -39.3 23.6 62.8 4.1 166 169 A K H > S+ 0 0 110 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.901 108.2 42.7 -60.9 -44.7 26.7 63.3 2.0 167 170 A E H > S+ 0 0 80 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 110.7 57.7 -71.4 -32.2 28.2 66.1 4.1 168 171 A A H <>S+ 0 0 0 -4,-2.0 5,-2.7 1,-0.2 6,-1.4 0.879 109.0 46.2 -62.2 -37.3 27.3 64.2 7.3 169 172 A E H ><5S+ 0 0 52 -4,-1.9 3,-1.1 4,-0.2 -2,-0.2 0.903 110.2 52.0 -71.5 -41.6 29.4 61.3 5.9 170 173 A Q H 3<5S+ 0 0 141 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.832 109.2 51.9 -63.3 -31.8 32.3 63.6 5.0 171 174 A L T 3<5S- 0 0 25 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.558 118.9-111.7 -81.7 -9.2 32.2 65.0 8.5 172 175 A G T < 5S+ 0 0 52 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.656 91.3 108.9 88.1 14.8 32.3 61.5 10.0 173 176 A I S > - 0 0 48 -2,-0.3 3,-2.0 -59,-0.2 4,-0.9 -0.252 48.7-106.9 -60.6 149.6 20.0 54.9 -2.2 180 183 A P G >4 S+ 0 0 66 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.855 117.2 51.3 -45.0 -49.6 16.5 54.8 -0.5 181 184 A E G 34 S+ 0 0 135 1,-0.2 4,-0.2 2,-0.1 -2,-0.1 0.561 113.0 46.7 -72.0 -6.0 15.5 51.4 -1.8 182 185 A L G <> S+ 0 0 63 -3,-2.0 4,-2.9 2,-0.1 5,-0.3 0.488 84.9 95.1-110.3 -7.8 18.7 49.8 -0.6 183 186 A L H S+ 0 0 59 -4,-0.4 4,-3.0 2,-0.2 5,-0.3 0.910 116.9 52.1 -63.9 -42.4 17.3 48.5 4.9 185 188 A E H > S+ 0 0 97 -4,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.942 114.8 42.2 -58.4 -49.0 19.0 45.7 2.8 186 189 A E H X S+ 0 0 33 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.903 115.3 49.6 -65.7 -42.5 22.4 47.3 3.3 187 190 A T H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.3 -2,-0.2 0.920 111.8 47.9 -63.8 -44.2 21.8 48.0 7.0 188 191 A M H X S+ 0 0 35 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.837 109.7 53.4 -66.6 -32.4 20.6 44.5 7.7 189 192 A R H X S+ 0 0 107 -4,-1.7 4,-2.1 -5,-0.3 -1,-0.2 0.930 111.7 45.6 -66.8 -43.4 23.6 43.1 5.9 190 193 A L H X S+ 0 0 34 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.929 113.9 48.0 -63.6 -46.4 26.0 45.2 8.0 191 194 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.885 109.5 54.7 -62.0 -39.0 24.1 44.2 11.2 192 195 A G H X S+ 0 0 31 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.907 108.1 48.3 -61.2 -42.8 24.2 40.6 10.1 193 196 A R H >< S+ 0 0 135 -4,-2.1 3,-1.0 1,-0.2 4,-0.3 0.907 112.0 48.7 -65.0 -41.9 28.0 40.8 9.7 194 197 A L H >< S+ 0 0 40 -4,-2.3 3,-1.7 1,-0.3 -1,-0.2 0.864 103.6 61.7 -66.0 -34.0 28.4 42.4 13.1 195 198 A A H 3< S+ 0 0 4 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.698 99.0 57.7 -64.6 -17.8 26.1 39.7 14.6 196 199 A E T << S+ 0 0 119 -3,-1.0 56,-0.4 -4,-0.6 -1,-0.3 0.535 92.0 88.3 -88.7 -8.4 28.8 37.2 13.5 197 200 A Q S < S- 0 0 94 -3,-1.7 3,-0.0 -4,-0.3 -3,-0.0 -0.354 101.8 -74.8 -83.1 168.5 31.5 38.9 15.6 198 201 A P > - 0 0 26 0, 0.0 4,-2.6 0, 0.0 5,-0.3 -0.527 39.9-149.4 -67.3 116.0 32.1 38.1 19.3 199 202 A P H > S+ 0 0 30 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.884 96.6 48.0 -53.9 -42.8 29.3 39.7 21.3 200 203 A L H > S+ 0 0 51 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.878 111.2 51.4 -67.3 -37.2 31.5 40.3 24.3 201 204 A A H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.937 111.7 45.6 -66.0 -45.8 34.2 41.8 22.2 202 205 A L H X S+ 0 0 38 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.912 115.0 49.7 -63.0 -39.8 31.8 44.2 20.5 203 206 A R H X S+ 0 0 95 -4,-2.3 4,-1.9 -5,-0.3 -2,-0.2 0.938 115.0 40.7 -63.3 -51.1 30.2 45.1 23.9 204 207 A L H X S+ 0 0 18 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.784 113.2 54.3 -72.1 -28.0 33.5 45.8 25.7 205 208 A I H X S+ 0 0 106 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.924 108.5 50.2 -68.8 -43.7 35.0 47.6 22.7 206 209 A K H X S+ 0 0 22 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.906 109.2 51.2 -59.9 -42.9 32.0 49.9 22.7 207 210 A E H X S+ 0 0 31 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.918 110.7 48.8 -61.0 -43.7 32.4 50.5 26.4 208 211 A A H X S+ 0 0 17 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.912 110.5 50.4 -62.7 -43.2 36.1 51.4 25.9 209 212 A V H X S+ 0 0 76 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.876 105.4 57.1 -63.4 -36.3 35.2 53.8 23.0 210 213 A Q H X S+ 0 0 71 -4,-2.2 4,-0.7 1,-0.2 3,-0.3 0.899 109.7 45.2 -61.3 -39.7 32.6 55.5 25.2 211 214 A K H >X S+ 0 0 63 -4,-1.6 4,-3.2 1,-0.2 3,-0.8 0.868 104.6 62.8 -71.0 -36.4 35.3 56.2 27.7 212 215 A A H 3< S+ 0 0 71 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.793 98.5 57.0 -58.8 -30.1 37.7 57.4 24.9 213 216 A V H 3< S+ 0 0 82 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.826 127.0 14.8 -71.2 -31.7 35.3 60.2 24.1 214 217 A D H << S+ 0 0 113 -3,-0.8 -2,-0.2 -4,-0.7 -3,-0.1 0.818 106.0 86.9-108.9 -48.7 35.4 61.6 27.7 215 218 A Y S < S- 0 0 90 -4,-3.2 2,-0.1 -5,-0.2 5,-0.0 -0.135 79.9-108.2 -60.8 147.3 38.3 60.1 29.6 216 219 A P > - 0 0 96 0, 0.0 4,-2.2 0, 0.0 3,-0.4 -0.503 43.8-106.2 -70.6 148.5 41.9 61.5 29.6 217 220 A L H > S+ 0 0 137 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.870 115.3 51.3 -43.5 -56.6 44.1 59.1 27.6 218 221 A Y H > S+ 0 0 152 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.898 115.5 41.4 -52.5 -47.1 45.9 57.4 30.5 219 222 A E H > S+ 0 0 98 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.794 111.0 56.8 -73.7 -27.5 42.8 56.6 32.4 220 223 A G H X S+ 0 0 14 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.895 109.2 46.8 -68.5 -37.7 40.9 55.5 29.2 221 224 A M H X S+ 0 0 72 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.826 106.2 59.0 -71.3 -31.9 43.7 53.0 28.6 222 225 A Q H X S+ 0 0 68 -4,-1.4 4,-0.7 -5,-0.2 -1,-0.2 0.897 112.3 39.9 -62.4 -40.7 43.5 51.9 32.3 223 226 A F H >X S+ 0 0 57 -4,-1.7 4,-1.6 2,-0.2 3,-0.7 0.918 111.2 58.7 -73.5 -45.5 39.8 51.0 31.7 224 227 A E H 3X S+ 0 0 103 -4,-2.5 4,-1.8 1,-0.3 3,-0.3 0.906 104.1 49.8 -50.1 -50.8 40.5 49.6 28.2 225 228 A R H 3X S+ 0 0 83 -4,-2.3 4,-2.5 1,-0.2 -1,-0.3 0.778 103.7 59.8 -64.7 -26.8 43.0 47.0 29.5 226 229 A K H < S+ 0 0 143 -4,-2.5 3,-1.2 1,-0.2 -2,-0.2 0.922 109.3 54.6 -58.4 -45.7 41.7 41.1 30.6 230 233 A L H >< S+ 0 0 109 -4,-2.2 3,-1.9 1,-0.3 -1,-0.2 0.826 97.2 62.7 -59.8 -35.9 38.0 40.2 31.0 231 234 A L H >< S+ 0 0 38 -4,-1.8 3,-1.3 1,-0.3 6,-0.4 0.763 92.7 65.8 -64.4 -21.5 37.7 38.9 27.4 232 235 A F T << S+ 0 0 90 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.400 91.7 63.3 -80.7 6.4 40.3 36.2 28.3 233 236 A A T < S+ 0 0 84 -3,-1.9 -1,-0.3 -4,-0.0 2,-0.2 0.447 88.8 95.8-101.8 -5.8 37.7 34.8 30.6 234 237 A S S <> S- 0 0 9 -3,-1.3 4,-0.9 -4,-0.2 3,-0.3 -0.573 72.4-141.3 -90.4 149.1 35.4 34.1 27.7 235 238 A E H > S+ 0 0 115 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.818 103.5 66.3 -72.2 -29.9 35.0 30.8 25.8 236 239 A D H > S+ 0 0 7 19,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.817 95.0 56.3 -61.1 -31.6 34.8 33.0 22.6 237 240 A Q H > S+ 0 0 40 -6,-0.4 4,-1.9 -3,-0.3 -1,-0.2 0.923 109.4 45.6 -66.5 -42.1 38.4 34.1 23.1 238 241 A K H X S+ 0 0 134 -4,-0.9 4,-2.1 2,-0.2 -2,-0.2 0.926 114.7 48.5 -64.1 -44.3 39.5 30.4 23.1 239 242 A E H X S+ 0 0 43 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.917 108.9 53.1 -61.9 -46.2 37.2 29.7 20.0 240 243 A G H X S+ 0 0 20 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.904 113.2 42.5 -58.2 -43.5 38.5 32.7 18.1 241 244 A M H X S+ 0 0 98 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.844 114.4 49.8 -74.9 -32.7 42.2 31.8 18.5 242 245 A A H X S+ 0 0 32 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.911 111.7 49.9 -70.4 -40.4 41.6 28.1 17.8 243 246 A A H <>S+ 0 0 0 -4,-2.8 5,-2.5 1,-0.2 4,-0.5 0.880 109.2 51.8 -63.9 -39.5 39.6 29.0 14.7 244 247 A F H ><5S+ 0 0 169 -4,-1.8 3,-0.7 -5,-0.2 -1,-0.2 0.923 111.8 45.7 -63.4 -45.2 42.4 31.3 13.5 245 248 A L H 3<5S+ 0 0 143 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.848 114.7 47.6 -66.2 -35.9 45.0 28.6 13.9 246 249 A E T 3<5S- 0 0 119 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.476 109.3-126.4 -84.4 -2.5 42.8 26.0 12.2 247 250 A K T < 5 + 0 0 187 -3,-0.7 2,-0.3 -4,-0.5 -3,-0.2 0.917 68.7 120.8 56.3 48.1 42.2 28.5 9.4 248 251 A R S