==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 13-MAY-13 4KPK . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE/ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA PEALEANA; . AUTHOR D.KUMARAN,S.CHAMALA,B.EVANS,R.FOTI,A.GIZZI,B.HILLERICH,A.KAR . 265 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14763.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.8 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 0.4 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 . 7 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 42.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 0 1 4 0 1 1 0 0 2 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 1 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 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 . 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 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 6 A A 0 0 110 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.6 4.8 15.2 23.1 2 7 A T > - 0 0 73 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.199 360.0-106.6 -74.1 164.1 5.7 18.6 24.6 3 8 A Q H > S+ 0 0 133 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.878 123.6 51.8 -58.5 -37.1 3.7 20.6 27.1 4 9 A T H > S+ 0 0 8 2,-0.2 4,-3.6 1,-0.2 -1,-0.2 0.947 108.3 49.4 -63.8 -51.7 2.8 23.0 24.3 5 10 A E H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.896 113.3 48.8 -54.6 -36.8 1.6 20.2 22.0 6 11 A I H X S+ 0 0 53 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.938 113.0 45.7 -72.0 -43.1 -0.5 18.9 24.9 7 12 A L H X S+ 0 0 20 -4,-2.5 4,-2.7 2,-0.2 3,-0.3 0.984 109.2 55.6 -64.0 -49.5 -1.9 22.3 25.6 8 13 A D H < S+ 0 0 51 -4,-3.6 -2,-0.2 1,-0.2 -1,-0.2 0.908 110.8 46.4 -46.1 -48.1 -2.6 22.8 21.8 9 14 A Q H < S+ 0 0 141 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.876 114.1 46.4 -64.2 -41.4 -4.6 19.5 21.8 10 15 A Q H < S+ 0 0 125 -4,-2.1 -2,-0.2 -3,-0.3 -1,-0.2 0.814 89.3 94.7 -76.2 -32.7 -6.6 20.3 25.0 11 16 A L < - 0 0 14 -4,-2.7 5,-0.1 -5,-0.2 0, 0.0 -0.400 58.5-159.2 -62.6 137.3 -7.6 24.0 24.1 12 17 A H S S+ 0 0 148 1,-0.1 -1,-0.1 -2,-0.1 28,-0.1 0.838 86.4 22.2 -83.5 -40.7 -11.1 24.2 22.5 13 18 A Y S S+ 0 0 42 26,-0.1 15,-2.9 16,-0.1 2,-0.3 0.514 116.6 56.7-112.1 -14.0 -10.7 27.6 20.8 14 19 A L E -A 27 0A 3 13,-0.2 2,-0.3 14,-0.1 13,-0.2 -0.839 55.8-153.6-120.0 156.9 -7.0 28.2 20.5 15 20 A S E -A 26 0A 27 11,-1.9 11,-2.6 -2,-0.3 2,-0.3 -0.895 15.6-169.8-110.5 160.4 -3.9 26.5 18.9 16 21 A C E +A 25 0A 1 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.987 7.4 173.1-152.1 138.7 -0.5 27.0 20.2 17 22 A T E -A 24 0A 50 7,-1.6 7,-2.6 -2,-0.3 2,-0.4 -0.951 15.4-154.6-140.9 161.1 2.9 26.1 18.8 18 23 A L E +A 23 0A 26 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.965 24.2 151.4-143.9 118.3 6.5 26.7 19.7 19 24 A N E > -A 22 0A 104 3,-2.1 3,-1.9 -2,-0.4 -2,-0.0 -0.946 64.9 -15.8-150.9 127.9 9.4 26.6 17.2 20 25 A G T 3 S- 0 0 65 -2,-0.3 3,-0.1 1,-0.3 37,-0.1 0.750 125.7 -43.3 58.2 35.9 12.8 28.2 17.0 21 26 A G T 3 S+ 0 0 2 35,-0.4 37,-3.1 1,-0.2 38,-1.9 0.074 117.0 103.7 104.5 -20.5 12.2 31.0 19.6 22 27 A V E < -Ab 19 59A 17 -3,-1.9 -3,-2.1 35,-0.2 2,-0.4 -0.837 48.6-168.7-112.9 120.3 8.8 31.9 18.4 23 28 A A E -Ab 18 60A 0 36,-2.2 38,-3.1 -2,-0.5 2,-0.4 -0.836 9.6-155.0-106.2 149.4 5.6 31.0 20.2 24 29 A Q E -Ab 17 61A 35 -7,-2.6 -7,-1.6 -2,-0.4 2,-0.5 -0.993 14.2-166.9-131.1 140.4 2.3 31.4 18.6 25 30 A X E -Ab 16 62A 4 36,-2.5 38,-2.1 -2,-0.4 2,-0.5 -0.991 21.4-166.8-119.8 123.2 -1.2 31.8 20.0 26 31 A V E -Ab 15 63A 11 -11,-2.6 -11,-1.9 -2,-0.5 2,-0.5 -0.954 23.4-133.1-126.9 123.0 -3.8 31.3 17.3 27 32 A L E +Ab 14 64A 1 36,-2.3 38,-4.1 -2,-0.5 -13,-0.2 -0.573 32.7 174.5 -76.2 117.4 -7.5 32.1 17.4 28 33 A D + 0 0 67 -15,-2.9 -1,-0.1 -2,-0.5 3,-0.1 -0.306 45.5 95.8-130.5 42.7 -8.9 28.9 16.1 29 34 A R > > + 0 0 36 36,-0.2 5,-2.0 1,-0.1 3,-1.6 -0.280 37.0 147.2-123.7 47.0 -12.6 29.2 16.3 30 35 A S G > 5 + 0 0 52 1,-0.3 3,-2.6 3,-0.2 -1,-0.1 0.846 63.2 69.0 -55.5 -33.5 -13.3 30.4 12.7 31 36 A D G 3 5S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.841 110.1 36.3 -57.4 -31.7 -16.7 28.6 12.5 32 37 A K G X 5S- 0 0 118 -3,-1.6 3,-1.9 3,-0.1 -1,-0.3 -0.114 122.3-102.8-111.1 31.5 -17.9 31.2 15.1 33 38 A H T < 5 - 0 0 108 -3,-2.6 38,-2.6 1,-0.3 39,-0.3 0.714 62.2 -76.9 59.5 28.5 -15.9 34.2 13.8 34 39 A N T 3 - 0 0 10 -2,-0.3 4,-2.4 36,-0.2 5,-0.2 -0.812 59.5 -82.0-136.9-174.2 -16.6 34.2 25.2 38 43 A E H > S+ 0 0 77 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.827 128.2 51.7 -58.1 -34.5 -15.6 33.1 28.8 39 44 A V H > S+ 0 0 43 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.962 109.3 47.6 -69.3 -52.3 -13.8 30.1 27.5 40 45 A X H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.905 112.6 51.5 -49.8 -48.9 -11.7 32.0 24.8 41 46 A I H X S+ 0 0 8 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.955 113.9 43.2 -55.0 -49.9 -10.8 34.6 27.5 42 47 A S H X S+ 0 0 52 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.894 111.2 52.6 -70.8 -39.8 -9.7 31.8 29.8 43 48 A E H X S+ 0 0 6 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.901 107.6 53.3 -60.5 -37.3 -7.8 29.8 27.2 44 49 A X H X S+ 0 0 3 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.921 107.4 51.5 -67.3 -42.2 -5.9 33.0 26.3 45 50 A I H X S+ 0 0 22 -4,-2.0 4,-2.8 1,-0.2 5,-0.2 0.937 110.1 49.9 -53.2 -49.6 -4.9 33.5 29.9 46 51 A Q H X S+ 0 0 90 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.888 110.4 48.2 -59.5 -44.2 -3.6 29.9 30.0 47 52 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.895 112.4 49.9 -65.5 -39.4 -1.6 30.2 26.8 48 53 A L H X S+ 0 0 2 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.943 111.9 46.6 -61.0 -48.6 -0.0 33.4 28.1 49 54 A E H X S+ 0 0 85 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.941 111.4 55.0 -64.1 -39.7 0.9 31.9 31.5 50 55 A H H X S+ 0 0 10 -4,-2.8 4,-1.4 -5,-0.2 -2,-0.2 0.938 113.5 38.3 -54.3 -48.4 2.3 28.9 29.6 51 56 A F H < S+ 0 0 0 -4,-2.5 6,-0.2 1,-0.2 -1,-0.2 0.794 107.6 62.0 -82.3 -25.9 4.7 30.9 27.4 52 57 A K H < S+ 0 0 114 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.941 109.3 44.0 -59.8 -45.0 5.7 33.4 30.0 53 58 A R H < S+ 0 0 146 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.881 94.2 99.6 -60.8 -43.4 7.2 30.4 32.0 54 59 A N >< - 0 0 36 -4,-1.4 3,-0.7 -5,-0.2 -4,-0.0 -0.267 56.0-162.9 -60.9 121.5 8.8 28.9 28.9 55 60 A E T 3 S+ 0 0 188 1,-0.2 -1,-0.1 -2,-0.1 -4,-0.0 0.698 89.6 61.2 -75.3 -26.0 12.5 29.6 28.5 56 61 A Q T 3 S+ 0 0 105 2,-0.0 2,-0.8 -34,-0.0 -35,-0.4 0.454 86.2 90.7 -76.8 -5.3 12.4 28.5 24.8 57 62 A C < + 0 0 3 -3,-0.7 -35,-0.2 -6,-0.2 3,-0.1 -0.858 37.9 156.1 -95.8 108.6 9.9 31.4 24.0 58 63 A Q S S+ 0 0 71 -37,-3.1 2,-0.3 -2,-0.8 -36,-0.2 0.679 71.7 23.4 -94.5 -30.7 11.7 34.6 23.1 59 64 A I E -b 22 0A 0 -38,-1.9 -36,-2.2 49,-0.2 2,-0.4 -0.961 66.7-146.8-135.9 149.3 8.8 36.1 21.1 60 65 A L E -bc 23 110A 0 49,-2.0 51,-1.9 -2,-0.3 2,-0.5 -0.994 13.6-165.1-121.0 121.5 5.0 35.6 21.2 61 66 A L E -bc 24 111A 7 -38,-3.1 -36,-2.5 -2,-0.4 2,-0.5 -0.908 3.5-158.2-105.5 125.8 3.1 35.9 18.0 62 67 A L E +bc 25 112A 4 49,-3.0 51,-2.6 -2,-0.5 2,-0.3 -0.946 26.9 148.0-104.9 132.7 -0.7 36.3 18.1 63 68 A K E -b 26 0A 43 -38,-2.1 -36,-2.3 -2,-0.5 2,-0.3 -0.830 30.0-138.9-148.3 177.9 -2.7 35.4 14.9 64 69 A A E -b 27 0A 13 49,-0.3 2,-0.2 -38,-0.3 -36,-0.2 -0.990 13.5-124.1-149.8 146.9 -6.1 33.9 14.0 65 70 A N S S+ 0 0 61 -38,-4.1 3,-0.3 -2,-0.3 -36,-0.2 -0.558 70.9 29.8 -88.3 155.4 -7.5 31.4 11.4 66 71 A G S S- 0 0 43 -2,-0.2 -2,-0.1 1,-0.2 49,-0.1 -0.324 106.1 -56.5 92.9-171.3 -10.2 32.2 8.9 67 72 A K S S+ 0 0 168 -37,-0.1 2,-0.4 -2,-0.1 -1,-0.2 0.638 116.9 52.0 -80.8 -16.6 -11.1 35.5 7.2 68 73 A N - 0 0 58 -3,-0.3 48,-0.2 48,-0.2 3,-0.2 -0.974 64.7-146.4-133.0 136.8 -11.7 37.5 10.4 69 74 A F S S- 0 0 0 46,-1.9 2,-0.3 48,-1.1 49,-0.2 0.979 85.6 -29.4 -68.4 -56.8 -9.5 38.1 13.5 70 75 A S B -g 118 0C 0 47,-1.6 49,-2.8 -6,-0.1 -1,-0.3 -0.873 42.2-149.9-154.0 129.7 -12.5 38.3 15.9 71 76 A A - 0 0 45 -38,-2.6 2,-0.4 1,-0.3 -36,-0.1 0.347 56.7-121.1 -72.5 9.5 -16.0 39.5 15.2 72 77 A G S S+ 0 0 1 47,-0.4 -36,-2.9 -38,-0.3 -1,-0.3 -0.718 71.1 26.0 93.3-133.9 -15.9 40.5 18.9 73 78 A A B S-f 36 0B 39 -2,-0.4 -36,-0.2 -38,-0.3 2,-0.1 -0.444 73.7-119.8 -89.2 131.6 -18.3 39.2 21.5 74 79 A D > - 0 0 20 -38,-3.0 4,-2.5 -2,-0.2 3,-0.1 -0.437 18.3-138.8 -64.1 128.6 -20.2 35.9 21.2 75 80 A L H > S+ 0 0 103 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.843 103.5 52.0 -57.2 -38.9 -24.0 36.5 21.1 76 81 A N H > S+ 0 0 108 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.877 110.4 49.0 -66.3 -36.5 -24.7 33.5 23.4 77 82 A W H > S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.913 108.3 54.0 -68.5 -42.3 -22.1 34.9 25.9 78 83 A X H X S+ 0 0 68 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.880 105.0 53.4 -61.2 -41.3 -23.8 38.3 25.7 79 84 A R H X S+ 0 0 143 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.871 109.3 50.0 -57.8 -40.0 -27.2 36.8 26.6 80 85 A K H >< S+ 0 0 118 -4,-1.4 3,-0.8 2,-0.2 4,-0.5 0.930 109.1 50.5 -64.1 -45.8 -25.6 35.2 29.6 81 86 A Q H >< S+ 0 0 51 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.882 103.8 59.8 -59.2 -42.1 -24.0 38.5 30.7 82 87 A A H 3< S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.839 106.7 46.5 -53.2 -34.7 -27.3 40.3 30.4 83 88 A K T << S+ 0 0 176 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.506 93.7 104.6 -89.1 -6.3 -28.8 37.9 33.0 84 89 A X < - 0 0 49 -3,-1.4 2,-0.1 -4,-0.5 -3,-0.0 -0.399 67.4-130.5 -77.2 152.2 -25.9 38.3 35.4 85 90 A D > - 0 0 89 -2,-0.1 4,-2.5 1,-0.0 3,-0.3 -0.376 40.0 -85.2 -87.1 179.3 -26.1 40.5 38.5 86 91 A F H > S+ 0 0 158 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.923 126.1 47.3 -51.2 -48.9 -23.4 43.1 39.4 87 92 A E H > S+ 0 0 136 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.831 111.6 48.1 -70.2 -35.2 -21.1 40.7 41.1 88 93 A Q H > S+ 0 0 86 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.898 113.3 50.1 -69.2 -39.9 -21.1 38.1 38.4 89 94 A N H X S+ 0 0 60 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.869 108.2 53.2 -61.5 -39.3 -20.5 40.8 35.9 90 95 A L H X S+ 0 0 76 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.908 107.2 50.2 -65.3 -45.8 -17.6 42.2 37.9 91 96 A A H X S+ 0 0 55 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.905 111.4 49.9 -56.4 -48.2 -15.9 38.8 38.0 92 97 A D H >X S+ 0 0 34 -4,-2.1 4,-2.0 1,-0.2 3,-0.6 0.983 112.5 46.9 -53.6 -54.5 -16.3 38.5 34.1 93 98 A A H 3X S+ 0 0 38 -4,-2.5 4,-2.8 1,-0.3 -2,-0.2 0.849 109.1 55.1 -57.9 -38.3 -14.9 41.9 33.6 94 99 A N H 3X S+ 0 0 90 -4,-2.6 4,-2.2 1,-0.2 -1,-0.3 0.827 106.7 50.3 -69.6 -33.6 -12.0 41.2 36.0 95 100 A E H < S+ 0 0 2 -4,-2.0 3,-1.1 -5,-0.2 -2,-0.2 0.960 111.9 49.1 -66.4 -50.1 -0.6 40.6 27.7 104 109 A D H 3< S+ 0 0 14 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.859 118.7 40.3 -56.9 -33.9 0.3 44.2 28.0 105 110 A K H 3< S+ 0 0 100 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.472 78.7 139.3 -96.1 -2.2 3.0 43.3 30.7 106 111 A F << - 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0 0 26 -21,-1.7 3,-1.3 -2,-0.3 58,-0.2 -0.313 40.9 -97.3 -83.8 176.3 -4.3 43.4 6.0 136 141 A E T 3 S+ 0 0 132 1,-0.3 43,-0.5 -2,-0.1 44,-0.2 0.778 122.0 53.9 -71.9 -28.7 -6.0 45.9 3.8 137 142 A R T 3 S+ 0 0 206 41,-0.1 -1,-0.3 42,-0.1 -22,-0.1 0.435 78.7 138.1 -80.1 -3.7 -9.6 44.7 4.5 138 143 A A < - 0 0 2 -3,-1.3 41,-0.5 -24,-0.2 2,-0.4 -0.129 36.7-159.8 -53.3 140.4 -9.0 45.0 8.4 139 144 A S B -h 117 0D 30 -23,-1.8 -21,-1.9 39,-0.1 2,-0.3 -0.956 11.2-173.4-131.0 139.3 -12.0 46.5 10.1 140 145 A F E +I 177 0E 0 37,-2.4 37,-2.7 -2,-0.4 2,-0.3 -0.970 8.9 163.2-138.6 154.1 -12.3 48.2 13.5 141 146 A C E -I 176 0E 4 -23,-0.4 2,-0.7 -2,-0.3 -21,-0.7 -0.914 30.4-150.2-169.2 126.4 -15.3 49.5 15.6 142 147 A L + 0 0 2 33,-0.6 3,-0.4 28,-0.3 32,-0.1 -0.800 35.5 163.6-103.1 90.0 -15.8 50.5 19.3 143 148 A S > + 0 0 35 -2,-0.7 3,-2.3 1,-0.2 4,-0.5 0.399 33.9 105.5 -90.8 -9.1 -19.5 49.5 19.3 144 149 A E G > >S+ 0 0 39 1,-0.3 5,-2.4 2,-0.2 3,-2.1 0.824 75.5 57.7 -52.2 -42.4 -20.4 49.3 23.0 145 150 A V G > 5S+ 0 0 57 -3,-0.4 3,-0.9 26,-0.3 -1,-0.3 0.671 94.2 68.2 -66.0 -15.1 -22.5 52.5 23.3 146 151 A K G < 5S+ 0 0 127 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.756 107.7 40.0 -69.7 -21.0 -24.8 51.2 20.5 147 152 A L G < 5S- 0 0 116 -3,-2.1 -1,-0.2 -4,-0.5 -2,-0.2 0.168 126.0 -97.1-109.8 16.6 -25.9 48.6 23.2 148 153 A G T < 5S+ 0 0 72 -3,-0.9 -3,-0.2 1,-0.3 2,-0.2 0.748 93.5 112.9 67.2 25.9 -26.0 51.0 26.2 149 154 A L < - 0 0 102 -5,-2.4 -1,-0.3 -6,-0.2 -2,-0.1 -0.588 57.1-140.5-116.3 179.5 -22.5 49.7 27.1 150 155 A I - 0 0 118 -2,-0.2 2,-1.9 -6,-0.1 3,-0.3 -0.986 24.3-120.9-139.1 149.0 -18.9 51.0 27.2 151 156 A P > + 0 0 5 0, 0.0 4,-1.0 0, 0.0 20,-0.0 -0.474 56.0 151.6 -83.1 68.3 -15.6 49.4 26.3 152 157 A A T 4 + 0 0 50 -2,-1.9 3,-0.3 1,-0.2 -3,-0.0 0.907 59.3 49.1 -74.1 -46.2 -14.3 49.9 29.8 153 158 A V T 4 S+ 0 0 34 -3,-0.3 4,-0.2 1,-0.2 -1,-0.2 0.852 118.2 39.0 -68.0 -34.4 -11.9 47.1 30.3 154 159 A I T >> S+ 0 0 8 1,-0.2 4,-2.5 2,-0.1 3,-0.8 0.648 91.8 92.5 -86.4 -13.5 -9.9 47.7 27.0 155 160 A S H 3X S+ 0 0 32 -4,-1.0 4,-2.0 -3,-0.3 5,-0.2 0.687 78.3 56.5 -60.8 -28.6 -10.1 51.6 27.2 156 161 A P H 3> S+ 0 0 76 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 0.910 115.1 37.6 -70.7 -39.5 -6.8 52.1 29.0 157 162 A Y H <> S+ 0 0 29 -3,-0.8 4,-1.7 -4,-0.2 -2,-0.2 0.850 117.1 50.6 -76.5 -37.2 -4.8 50.3 26.4 158 163 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.4 0.932 111.6 48.8 -71.6 -38.6 -6.8 51.6 23.5 159 164 A T H X S+ 0 0 28 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.868 107.7 54.2 -66.3 -40.7 -6.5 55.1 24.7 160 165 A R H < S+ 0 0 103 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.907 114.2 43.1 -58.4 -40.3 -2.8 54.8 25.1 161 166 A A H < S+ 0 0 33 -4,-1.7 -2,-0.2 1,-0.1 -3,-0.1 0.981 127.9 22.4 -73.1 -55.2 -2.5 53.6 21.5 162 167 A X H < S- 0 0 15 -4,-2.5 4,-0.4 1,-0.1 -3,-0.2 0.619 105.2-124.7 -94.1 -15.2 -4.8 56.0 19.6 163 168 A G X - 0 0 28 -4,-2.0 4,-2.1 -5,-0.4 5,-0.2 0.090 25.1 -81.1 88.7 157.3 -4.8 58.9 22.0 164 169 A Q H > S+ 0 0 126 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.843 121.8 60.7 -60.3 -45.4 -7.7 60.9 23.8 165 170 A R H > S+ 0 0 238 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.953 114.5 35.2 -51.5 -48.0 -8.5 63.1 20.8 166 171 A A H > S+ 0 0 15 -4,-0.4 4,-2.4 1,-0.2 5,-0.3 0.856 114.9 56.8 -78.8 -32.0 -9.4 60.0 18.6 167 172 A A H X S+ 0 0 4 -4,-2.1 4,-2.5 1,-0.2 5,-0.4 0.896 102.2 55.1 -64.4 -41.1 -10.9 57.9 21.5 168 173 A R H < S+ 0 0 180 -4,-2.3 4,-0.4 2,-0.2 -1,-0.2 0.804 114.0 42.4 -65.3 -28.1 -13.4 60.6 22.3 169 174 A R H >X S+ 0 0 118 -4,-0.7 4,-2.9 -3,-0.2 3,-0.9 0.958 120.0 37.8 -75.4 -63.6 -14.6 60.5 18.7 170 175 A Y H 3X S+ 0 0 7 -4,-2.4 4,-1.9 1,-0.3 -28,-0.3 0.805 115.1 51.9 -65.9 -35.6 -14.6 56.8 18.0 171 176 A X H 3< S+ 0 0 45 -4,-2.5 -26,-0.3 -5,-0.3 -1,-0.3 0.777 116.6 42.0 -68.0 -27.4 -15.9 55.6 21.4 172 177 A L H <4 S+ 0 0 131 -3,-0.9 -2,-0.2 -4,-0.4 -1,-0.2 0.825 120.9 38.4 -85.9 -36.1 -18.8 58.1 21.2 173 178 A T H < S- 0 0 76 -4,-2.9 -3,-0.2 2,-0.1 -2,-0.2 0.815 85.2-149.7 -79.3 -29.2 -19.7 57.6 17.5 174 179 A A < + 0 0 4 -4,-1.9 -3,-0.1 -5,-0.3 -4,-0.1 0.740 39.5 162.8 55.7 29.3 -19.2 53.8 17.4 175 180 A E - 0 0 61 -5,-0.3 -33,-0.6 -6,-0.2 -1,-0.2 -0.395 41.6-111.4 -75.1 154.6 -18.2 54.2 13.8 176 181 A R E -I 141 0E 151 -35,-0.2 2,-0.3 -3,-0.1 -35,-0.2 -0.532 34.5-166.1 -75.4 148.0 -16.3 51.6 11.8 177 182 A F E -I 140 0E 11 -37,-2.7 -37,-2.4 -2,-0.2 2,-0.1 -0.951 9.0-129.6-139.0 156.9 -12.8 52.5 10.7 178 183 A D > - 0 0 94 -2,-0.3 4,-2.1 -39,-0.2 -39,-0.1 -0.307 30.7 -92.5-103.7-178.1 -10.4 51.0 8.2 179 184 A A H > S+ 0 0 4 -43,-0.5 4,-2.1 -41,-0.5 9,-0.2 0.872 120.3 51.5 -62.1 -43.0 -6.9 49.8 8.0 180 185 A Q H > S+ 0 0 90 2,-0.2 4,-2.1 -44,-0.2 -1,-0.2 0.904 110.8 47.2 -67.3 -44.2 -5.4 53.0 6.8 181 186 A K H > S+ 0 0 59 2,-0.2 4,-2.4 1,-0.2 6,-0.2 0.904 110.3 55.1 -60.5 -41.1 -7.1 55.1 9.5 182 187 A A H X>S+ 0 0 0 -4,-2.1 5,-2.1 1,-0.2 6,-1.4 0.872 107.4 49.4 -52.8 -45.5 -5.8 52.4 12.0 183 188 A L H ><5S+ 0 0 57 -4,-2.1 3,-0.8 4,-0.2 -1,-0.2 0.931 110.9 49.0 -64.0 -47.9 -2.3 53.0 10.7 184 189 A E H 3<5S+ 0 0 113 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.843 113.6 46.1 -58.5 -42.6 -2.6 56.8 11.1 185 190 A L H 3<5S- 0 0 29 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.509 115.1-121.2 -76.4 -10.9 -3.9 56.5 14.6 186 191 A Q T <<5S+ 0 0 133 -3,-0.8 -3,-0.2 -4,-0.5 -4,-0.1 0.603 75.6 130.7 74.8 18.4 -1.1 54.0 15.3 187 192 A I S + 0 0 87 1,-0.2 4,-2.1 2,-0.1 -1,-0.2 -0.805 66.1 176.3-105.6 92.1 0.8 38.9 3.3 195 200 A L H > S+ 0 0 24 -2,-0.9 4,-1.6 2,-0.2 -1,-0.2 0.852 76.3 53.1 -65.6 -35.4 0.9 39.0 7.1 196 201 A D H > S+ 0 0 102 2,-0.2 4,-1.4 1,-0.2 3,-0.2 0.938 111.7 43.9 -66.8 -50.5 3.6 36.2 7.3 197 202 A A H 4 S+ 0 0 53 1,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.901 113.0 54.0 -58.6 -40.3 6.0 38.0 5.0 198 203 A A H < S+ 0 0 5 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.847 109.4 47.2 -66.8 -31.1 5.2 41.3 6.9 199 204 A A H X S+ 0 0 2 -4,-1.6 4,-2.8 -3,-0.2 3,-0.3 0.753 93.5 80.0 -79.7 -25.6 6.1 39.7 10.4 200 205 A Q H X S+ 0 0 92 -4,-1.4 4,-3.1 1,-0.2 5,-0.2 0.885 90.0 48.1 -54.4 -54.0 9.4 38.1 9.3 201 206 A P H > S+ 0 0 78 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.882 114.4 48.3 -58.8 -37.4 11.6 41.2 9.4 202 207 A F H > S+ 0 0 61 -4,-0.5 4,-2.8 -3,-0.3 -2,-0.2 0.933 111.7 49.8 -66.5 -43.9 10.2 42.0 13.0 203 208 A I H X S+ 0 0 14 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.955 111.4 48.9 -58.7 -50.1 10.8 38.4 14.1 204 209 A D H X S+ 0 0 85 -4,-3.1 4,-1.0 2,-0.2 -1,-0.2 0.889 113.2 46.5 -52.3 -43.8 14.3 38.5 12.8 205 210 A A H X S+ 0 0 51 -4,-2.0 4,-0.7 -5,-0.2 3,-0.5 0.958 114.3 47.8 -69.1 -42.2 15.1 41.7 14.5 206 211 A L H >< S+ 0 0 24 -4,-2.8 3,-1.0 1,-0.3 -2,-0.2 0.890 107.3 53.2 -70.5 -40.0 13.5 40.6 17.8 207 212 A L H 3< S+ 0 0 51 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.775 106.6 56.7 -66.0 -26.0 15.2 37.2 18.0 208 213 A S H 3< S+ 0 0 77 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.699 96.3 81.7 -71.9 -24.1 18.6 39.0 17.6 209 214 A N S << S- 0 0 78 -3,-1.0 56,-0.1 -4,-0.7 3,-0.0 -0.395 92.8 -80.5 -93.4 167.4 18.2 41.3 20.6 210 215 A S > - 0 0 23 1,-0.2 4,-2.8 -2,-0.1 5,-0.3 -0.372 27.8-153.6 -63.6 115.1 18.7 40.9 24.3 211 216 A P H > S+ 0 0 53 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.923 99.2 46.1 -51.0 -45.1 15.8 39.1 26.0 212 217 A Q H > S+ 0 0 58 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.905 112.0 49.8 -64.1 -44.0 16.7 40.9 29.3 213 218 A G H > S+ 0 0 26 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.910 111.3 49.1 -62.4 -41.0 17.1 44.3 27.6 214 219 A X H X S+ 0 0 29 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.920 111.0 50.2 -66.1 -43.2 13.8 44.0 25.8 215 220 A A H X S+ 0 0 21 -4,-2.4 4,-1.6 -5,-0.3 -1,-0.2 0.920 112.9 46.9 -60.1 -40.3 12.1 43.0 29.1 216 221 A W H X S+ 0 0 69 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.829 106.4 57.6 -70.9 -30.9 13.6 46.0 30.8 217 222 A V H X S+ 0 0 77 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.927 108.2 49.2 -60.9 -44.8 12.6 48.3 27.9 218 223 A K H X S+ 0 0 34 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.878 111.6 45.0 -66.2 -39.6 9.0 47.3 28.6 219 224 A C H X S+ 0 0 89 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.900 114.1 52.2 -70.4 -38.5 9.1 47.8 32.4 220 225 A L H X S+ 0 0 53 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.960 109.3 46.4 -63.9 -53.6 10.8 51.1 31.8 221 226 A L H >X S+ 0 0 106 -4,-2.7 3,-0.7 1,-0.2 4,-0.6 0.896 111.2 55.3 -52.3 -42.6 8.2 52.4 29.3 222 227 A S H >< S+ 0 0 40 -4,-1.9 3,-1.5 -5,-0.2 4,-0.3 0.964 104.5 52.3 -52.9 -48.7 5.5 51.2 31.7 223 228 A S H 3< S+ 0 0 53 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.693 109.4 51.1 -63.2 -19.3 7.1 53.3 34.5 224 229 A L H X< S+ 0 0 63 -4,-1.0 3,-2.1 -3,-0.7 -1,-0.3 0.489 77.6 101.0 -97.3 -5.0 6.9 56.4 32.2 225 230 A E T << S+ 0 0 102 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.1 0.717 73.8 63.3 -54.4 -32.8 3.2 56.0 31.1 226 231 A D T 3 S- 0 0 119 -3,-0.3 -1,-0.3 -4,-0.3 -2,-0.1 0.654 104.1-127.1 -68.0 -21.5 2.1 58.7 33.5 227 232 A G < + 0 0 56 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.384 58.3 143.2 92.8 -1.5 4.1 61.4 31.7 228 233 A V + 0 0 60 1,-0.0 -1,-0.3 -4,-0.0 2,-0.3 -0.494 25.7 179.7 -76.4 138.3 6.0 62.6 34.8 229 234 A I + 0 0 140 -2,-0.2 2,-0.2 -3,-0.1 -1,-0.0 -0.817 32.7 129.8-135.3 89.3 9.6 63.6 34.3 230 235 A D S > S- 0 0 74 -2,-0.3 4,-2.1 0, 0.0 3,-0.2 -0.575 75.4 -69.3-127.2-167.9 10.8 64.7 37.8 231 236 A Q H > S+ 0 0 115 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.883 131.1 52.1 -55.6 -42.7 13.8 63.9 40.0 232 237 A N H > S+ 0 0 117 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.875 106.4 53.2 -66.3 -35.7 12.6 60.4 40.7 233 238 A T H > S+ 0 0 21 -3,-0.2 4,-3.2 2,-0.2 5,-0.3 0.967 112.0 46.8 -59.2 -49.3 12.2 59.7 36.9 234 239 A L H X S+ 0 0 83 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.906 114.0 46.5 -57.8 -44.9 15.8 60.8 36.5 235 240 A D H X S+ 0 0 87 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.906 114.7 47.0 -66.7 -43.6 17.1 58.8 39.4 236 241 A H H X S+ 0 0 74 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.930 111.9 48.5 -67.3 -48.6 15.2 55.6 38.4 237 242 A T H X S+ 0 0 53 -4,-3.2 4,-2.1 -5,-0.3 5,-0.2 0.917 113.4 49.5 -58.5 -38.9 16.3 55.8 34.6 238 243 A S H X S+ 0 0 74 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.910 110.7 49.4 -67.7 -39.4 19.9 56.3 35.8 239 244 A E H X S+ 0 0 55 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.909 109.0 53.5 -65.6 -42.0 19.7 53.4 38.1 240 245 A R H X S+ 0 0 76 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.943 111.3 43.2 -58.3 -53.0 18.2 51.1 35.4 241 246 A I H X S+ 0 0 74 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.953 114.4 50.9 -61.1 -43.6 21.0 51.7 32.8 242 247 A A H X S+ 0 0 53 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.936 112.4 47.9 -59.6 -48.2 23.7 51.4 35.5 243 248 A R H X S+ 0 0 144 -4,-2.6 4,-1.1 1,-0.2 3,-0.4 0.872 111.7 45.8 -57.2 -51.4 22.3 48.1 36.7 244 249 A I H >< S+ 0 0 43 -4,-2.4 3,-0.7 1,-0.2 6,-0.6 0.939 106.6 60.4 -64.7 -40.6 21.9 46.4 33.4 245 250 A R H 3< S+ 0 0 128 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.727 110.4 41.2 -52.4 -36.0 25.4 47.5 32.2 246 251 A V H 3< S+ 0 0 107 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.602 96.0 105.2 -89.7 -18.5 27.0 45.6 35.1 247 252 A S S S+ 0 0 180 2,-0.2 4,-2.2 1,-0.2 -1,-0.1 0.871 120.2 47.6 -56.6 -40.8 25.9 39.4 33.1 249 254 A E H > S+ 0 0 29 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.925 112.4 47.4 -71.1 -51.2 23.7 40.0 30.1 250 255 A G H > S+ 0 0 18 -6,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.939 114.1 49.6 -51.0 -47.2 24.7 43.7 29.8 251 256 A Q H X S+ 0 0 81 -4,-3.3 4,-2.4 -7,-0.3 -2,-0.2 0.893 111.2 47.8 -64.4 -39.9 28.3 42.6 30.1 252 257 A E H X S+ 0 0 34 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.906 109.2 53.2 -71.2 -40.3 27.9 39.8 27.4 253 258 A G H X S+ 0 0 19 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.939 113.2 44.3 -57.8 -45.5 26.1 42.2 25.0 254 259 A L H X S+ 0 0 59 -4,-2.3 4,-2.7 -5,-0.2 -2,-0.2 0.935 113.9 48.1 -65.3 -49.5 29.0 44.7 25.3 255 260 A N H X S+ 0 0 54 -4,-2.4 4,-3.2 2,-0.2 -1,-0.2 0.882 109.0 53.4 -58.6 -42.4 31.8 42.1 25.0 256 261 A A H <>S+ 0 0 0 -4,-2.6 5,-2.8 2,-0.2 4,-0.5 0.938 111.9 46.7 -57.1 -49.5 30.3 40.4 22.0 257 262 A F H ><5S+ 0 0 160 -4,-1.8 3,-1.1 -5,-0.3 -2,-0.2 0.937 113.9 46.4 -59.4 -50.2 30.1 43.8 20.2 258 263 A F H 3<5S+ 0 0 131 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.928 117.1 44.8 -58.4 -42.7 33.8 44.7 21.2 259 264 A E T 3<5S- 0 0 105 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.429 109.6-126.2 -83.2 1.0 34.9 41.2 20.1 260 265 A K T < 5 + 0 0 187 -3,-1.1 2,-0.3 -4,-0.5 -3,-0.2 0.863 69.8 120.6 56.7 39.9 32.8 41.4 16.9 261 266 A R S