==== 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 28-JUN-03 1PVT . COMPND 2 MOLECULE: SUGAR-PHOSPHATE ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR J.OSIPIUK,M.E.CUFF,O.KOROLEV,T.SKARINA,A.SAVCHENKO,A.EDWARDS . 232 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11314.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 19.4 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 . 2 0.9 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 . 17 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 2 0 2 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 2 0 1 2 3 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 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2XA G >> 0 0 62 0, 0.0 3,-1.6 0, 0.0 4,-1.4 0.000 360.0 360.0 360.0 60.0 7.0 31.5 -3.0 2 1XA H H 3> + 0 0 75 1,-0.3 4,-1.7 2,-0.2 5,-0.1 0.682 360.0 46.7 -22.7 -46.2 6.4 30.1 0.5 3 1 A X H 3> S+ 0 0 31 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.921 108.3 52.6 -71.6 -44.2 9.6 31.7 1.7 4 2 A R H <> S+ 0 0 150 -3,-1.6 4,-0.7 1,-0.2 -2,-0.2 0.733 112.9 46.0 -64.1 -24.4 9.1 35.1 0.2 5 3 A E H X S+ 0 0 127 -4,-1.4 4,-2.2 2,-0.2 3,-0.5 0.858 103.7 61.0 -83.3 -42.3 5.6 35.4 1.8 6 4 A T H X S+ 0 0 2 -4,-1.7 4,-1.9 -5,-0.3 -2,-0.2 0.880 100.5 59.0 -49.6 -39.7 6.9 34.2 5.2 7 5 A I H X S+ 0 0 6 -4,-1.6 4,-3.3 1,-0.2 -1,-0.3 0.905 103.2 48.4 -55.6 -49.4 9.1 37.3 4.9 8 6 A R H X S+ 0 0 156 -4,-0.7 4,-2.9 -3,-0.5 -1,-0.2 0.883 109.2 54.7 -60.0 -37.8 6.0 39.5 4.7 9 7 A E H X S+ 0 0 44 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.834 111.7 44.1 -65.4 -33.6 4.7 37.6 7.7 10 8 A I H X S+ 0 0 1 -4,-1.9 4,-2.3 -5,-0.2 -2,-0.2 0.920 112.8 50.3 -75.3 -47.0 7.8 38.5 9.6 11 9 A Q H X S+ 0 0 29 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.899 107.7 54.1 -58.5 -42.4 7.9 42.1 8.5 12 10 A K H X S+ 0 0 133 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.922 110.0 47.3 -58.5 -44.5 4.3 42.5 9.5 13 11 A V H X S+ 0 0 9 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.880 107.6 55.9 -64.5 -38.6 5.2 41.3 13.0 14 12 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.910 108.2 50.6 -59.4 -42.2 8.2 43.6 13.2 15 13 A Y H X S+ 0 0 80 -4,-2.2 4,-3.0 2,-0.2 3,-0.3 0.969 110.8 44.6 -60.7 -57.5 5.8 46.4 12.5 16 14 A W H X S+ 0 0 104 -4,-2.2 4,-1.9 1,-0.2 6,-0.4 0.843 110.5 57.3 -57.0 -33.6 3.3 45.6 15.2 17 15 A L H <>S+ 0 0 2 -4,-2.3 6,-1.6 -5,-0.2 5,-1.0 0.922 113.6 38.6 -61.5 -46.6 6.2 45.0 17.6 18 16 A A H ><5S+ 0 0 28 -4,-1.9 3,-1.5 -3,-0.3 -2,-0.2 0.922 114.6 51.8 -71.9 -47.4 7.5 48.5 17.0 19 17 A I H 3<5S+ 0 0 94 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.823 112.9 45.1 -62.4 -33.5 4.2 50.3 16.8 20 18 A K T 3<5S- 0 0 102 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.328 112.5-120.1 -93.9 9.6 3.0 48.8 20.1 21 19 A G T < 5S+ 0 0 36 -3,-1.5 108,-0.3 2,-0.2 -3,-0.2 0.517 75.2 131.1 68.9 3.8 6.3 49.6 21.7 22 20 A L S -A 27 0A 149 3,-0.5 3,-2.2 -2,-0.4 2,-0.1 -0.936 53.9 -14.6-130.4 154.0 12.8 49.3 21.0 25 23 A A T 3 S- 0 0 58 -2,-0.3 45,-0.4 1,-0.3 44,-0.3 -0.404 120.6 -43.7 58.8-131.5 16.1 50.2 19.5 26 24 A N T 3 S+ 0 0 82 42,-0.2 2,-1.7 43,-0.1 -1,-0.3 0.154 102.3 124.8-114.5 14.6 17.6 47.0 18.0 27 25 A A B < +A 24 0A 33 -3,-2.2 100,-0.6 39,-0.1 -3,-0.5 -0.561 58.0 57.3 -79.2 83.0 16.6 45.0 21.1 28 26 A G E -B 126 0B 2 -2,-1.7 2,-0.3 39,-0.2 98,-0.2 -0.534 54.2-172.0 157.6 133.7 14.6 42.2 19.5 29 27 A N E -B 125 0B 9 96,-1.7 96,-2.8 -2,-0.2 2,-0.3 -0.930 8.9-151.2-139.6 163.4 14.9 39.5 16.8 30 28 A I E -B 124 0B 1 -2,-0.3 33,-2.1 94,-0.2 2,-0.3 -0.943 9.8-172.8-133.5 151.7 12.7 37.1 15.0 31 29 A S E -BC 123 62B 0 92,-2.0 92,-3.0 -2,-0.3 2,-0.4 -0.958 3.0-172.8-151.5 130.0 13.5 33.7 13.5 32 30 A V E -BC 122 61B 1 29,-2.9 29,-3.0 -2,-0.3 2,-0.6 -0.979 19.9-135.8-125.8 136.5 11.5 31.3 11.4 33 31 A R E - C 0 60B 16 88,-3.0 2,-0.3 -2,-0.4 27,-0.3 -0.805 17.8-143.2 -94.0 119.2 12.5 27.8 10.4 34 32 A L E - C 0 59B 6 25,-3.3 25,-0.9 -2,-0.6 -31,-0.0 -0.650 7.0-159.7 -81.7 137.0 11.8 27.0 6.7 35 33 A D S S+ 0 0 92 -2,-0.3 -1,-0.1 23,-0.1 24,-0.1 0.972 74.6 27.5 -78.7 -64.8 10.6 23.4 6.0 36 34 A E S S- 0 0 118 1,-0.1 23,-0.1 22,-0.0 -2,-0.1 0.621 102.4 -82.6 -69.5-130.8 11.3 22.8 2.3 37 35 A R - 0 0 150 21,-0.0 2,-0.1 46,-0.0 -34,-0.1 -0.991 44.1 -87.2-146.9 146.8 14.1 24.7 0.6 38 36 A P - 0 0 9 0, 0.0 3,-0.2 0, 0.0 -36,-0.0 -0.322 27.1-157.9 -57.0 120.8 14.4 28.2 -1.0 39 37 A E S S+ 0 0 169 1,-0.3 2,-3.5 -2,-0.1 -37,-0.0 0.964 90.5 60.5 -65.5 -53.6 13.3 28.3 -4.7 40 38 A G S S- 0 0 44 2,-0.1 2,-0.3 -39,-0.0 -1,-0.3 -0.344 85.2-170.0 -72.7 64.5 15.3 31.4 -5.5 41 39 A Y + 0 0 92 -2,-3.5 2,-0.1 -3,-0.2 -2,-0.1 -0.437 19.8 153.7 -62.2 120.3 18.4 29.6 -4.5 42 40 A E - 0 0 128 -2,-0.3 2,-0.6 52,-0.0 -1,-0.1 -0.567 29.6-159.2-154.3 84.2 21.2 32.2 -4.4 43 41 A V + 0 0 73 1,-0.2 50,-0.2 -2,-0.1 3,-0.1 -0.524 21.6 163.8 -69.2 114.7 24.2 31.7 -2.2 44 42 A K + 0 0 162 48,-2.8 2,-0.3 -2,-0.6 -1,-0.2 0.716 61.7 11.0-101.8 -30.8 25.7 35.2 -1.7 45 43 A S E -D 92 0B 45 47,-1.8 47,-3.8 2,-0.0 2,-0.4 -0.999 53.0-147.8-154.3 155.4 27.9 34.4 1.2 46 44 A V E +D 91 0B 85 -2,-0.3 2,-0.3 45,-0.3 45,-0.2 -0.962 26.2 179.9-120.1 136.0 29.5 31.7 3.4 47 45 A N E -D 90 0B 17 43,-3.5 43,-2.5 -2,-0.4 2,-0.5 -0.931 28.9-109.0-140.1 163.3 30.2 32.3 7.1 48 46 A E E -D 89 0B 134 -2,-0.3 41,-0.2 41,-0.2 4,-0.1 -0.797 15.8-142.7 -95.2 122.5 31.7 30.6 10.1 49 47 A Y E - 0 0 11 39,-2.5 -1,-0.1 -2,-0.5 40,-0.1 0.791 34.6-130.8 -48.8 -28.8 29.3 29.6 12.9 50 48 A G E S+ 0 0 74 38,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.383 87.5 45.6 87.4 -4.0 32.1 30.6 15.2 51 49 A F E S- 0 0 50 37,-0.2 2,-0.9 36,-0.1 -1,-0.2 -0.936 104.2 -81.4-156.7 169.7 31.5 27.3 16.8 52 50 A D E - 0 0 109 -2,-0.3 2,-0.5 -3,-0.1 36,-0.2 -0.724 38.1-157.0 -92.0 107.5 30.9 23.7 15.7 53 51 A Y E +D 87 0B 5 34,-2.5 34,-3.2 -2,-0.9 36,-0.1 -0.648 21.1 166.9 -81.9 126.0 27.3 23.0 14.6 54 52 A D + 0 0 142 -2,-0.5 -1,-0.1 32,-0.2 34,-0.1 0.036 40.7 107.1-126.1 23.0 26.4 19.3 14.9 55 53 A G S S- 0 0 14 1,-0.2 32,-0.0 32,-0.1 53,-0.0 -0.462 78.4 -72.6 -96.1 174.1 22.6 19.6 14.5 56 54 A P - 0 0 47 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.114 57.9 -87.9 -56.2 176.5 20.5 18.6 11.4 57 55 A E + 0 0 65 28,-0.1 2,-0.3 54,-0.0 28,-0.2 -0.668 58.5 152.0 -89.2 146.1 20.4 20.6 8.2 58 56 A X E - E 0 84B 4 26,-1.7 26,-4.2 -2,-0.3 2,-0.5 -0.986 41.2-125.6-164.2 169.0 17.8 23.5 7.9 59 57 A Y E +CE 34 83B 5 -25,-0.9 -25,-3.3 -2,-0.3 2,-0.4 -0.994 33.8 177.8-123.8 123.3 16.9 26.8 6.3 60 58 A L E -CE 33 82B 0 22,-1.9 22,-2.0 -2,-0.5 2,-0.5 -0.990 25.1-143.6-137.0 142.8 16.0 29.6 8.7 61 59 A L E +CE 32 81B 0 -29,-3.0 -29,-2.9 -2,-0.4 2,-0.3 -0.847 31.7 166.5 -96.7 127.6 15.1 33.3 8.3 62 60 A I E -CE 31 80B 0 18,-2.5 18,-3.1 -2,-0.5 -31,-0.2 -0.998 41.3 -98.5-145.9 145.3 16.4 35.4 11.1 63 61 A T E - E 0 79B 2 -33,-2.1 37,-1.8 -2,-0.3 16,-0.2 -0.282 46.2-118.5 -59.2 147.3 16.7 39.2 11.6 64 62 A A B > -J 99 0C 8 14,-2.1 3,-1.2 35,-0.3 36,-0.2 -0.205 40.0 -72.3 -80.7 177.5 20.2 40.4 10.8 65 63 A T T 3 S+ 0 0 74 33,-2.8 -1,-0.1 34,-0.3 35,-0.1 -0.522 117.8 14.7 -78.0 137.0 22.6 42.1 13.2 66 64 A G T 3 S+ 0 0 44 1,-0.3 -1,-0.2 -2,-0.2 2,-0.1 0.447 91.5 153.9 81.1 1.8 21.8 45.7 14.3 67 65 A S < - 0 0 2 -3,-1.2 2,-0.4 -41,-0.1 -1,-0.3 -0.395 29.5-159.4 -69.1 136.7 18.3 45.2 12.9 68 66 A R >> - 0 0 82 -2,-0.1 3,-2.6 -3,-0.1 4,-2.4 -0.971 20.3-134.1-119.9 129.8 15.5 47.3 14.4 69 67 A X H 3> S+ 0 0 5 -2,-0.4 4,-1.3 -44,-0.3 -51,-0.2 0.801 105.6 64.4 -51.4 -34.7 11.9 46.2 14.1 70 68 A R H 34 S+ 0 0 128 -45,-0.4 -1,-0.3 1,-0.2 -55,-0.1 0.516 116.5 32.8 -70.9 -0.4 10.8 49.7 13.1 71 69 A E H X> S+ 0 0 56 -3,-2.6 4,-3.1 3,-0.1 3,-2.0 0.680 107.2 61.2-121.1 -43.0 13.0 49.1 10.1 72 70 A V H 3< S+ 0 0 0 -4,-2.4 -3,-0.2 1,-0.3 -2,-0.1 0.725 98.5 63.1 -64.5 -16.4 12.8 45.4 9.2 73 71 A Y T 3< S+ 0 0 81 -4,-1.3 -1,-0.3 -5,-0.3 3,-0.1 0.715 116.3 30.9 -78.1 -17.0 9.1 45.8 8.6 74 72 A E T <4 S+ 0 0 140 -3,-2.0 2,-0.7 1,-0.2 -2,-0.2 0.793 121.2 47.1-103.7 -42.3 10.1 48.2 5.8 75 73 A D >< - 0 0 63 -4,-3.1 3,-1.8 1,-0.1 -1,-0.2 -0.891 56.6-171.1-110.5 104.6 13.4 46.8 4.5 76 74 A D G > S+ 0 0 69 -2,-0.7 3,-1.1 1,-0.3 -1,-0.1 0.457 80.6 80.4 -73.3 1.3 13.4 43.1 3.9 77 75 A S G 3 S+ 0 0 17 1,-0.3 19,-1.0 18,-0.1 20,-0.3 0.602 81.6 67.9 -79.1 -11.5 17.2 43.4 3.4 78 76 A K G < S+ 0 0 64 -3,-1.8 -14,-2.1 17,-0.2 2,-0.4 0.278 88.3 81.2 -87.9 8.2 17.3 43.4 7.2 79 77 A I E < S-E 63 0B 0 -3,-1.1 2,-0.4 -16,-0.2 -16,-0.2 -0.972 71.0-146.3-119.1 130.2 16.1 39.7 7.2 80 78 A C E -E 62 0B 0 -18,-3.1 -18,-2.5 -2,-0.4 2,-0.6 -0.803 5.9-160.0-101.9 132.8 18.5 36.8 6.6 81 79 A L E -EF 61 94B 4 13,-1.5 12,-2.4 -2,-0.4 13,-1.2 -0.934 26.5-177.4-103.6 125.8 17.7 33.6 4.8 82 80 A L E -EF 60 92B 0 -22,-2.0 -22,-1.9 -2,-0.6 2,-0.6 -0.939 30.4-143.9-131.9 152.3 20.2 31.0 5.9 83 81 A H E -EF 59 91B 6 8,-2.0 8,-1.7 -2,-0.3 2,-0.8 -0.964 22.5-149.4-112.2 116.9 21.1 27.4 5.1 84 82 A V E +EF 58 90B 0 -26,-4.2 -26,-1.7 -2,-0.6 6,-0.2 -0.800 20.3 177.4 -94.2 107.6 22.3 25.7 8.3 85 83 A L - 0 0 59 -2,-0.8 4,-0.3 4,-0.7 -32,-0.2 -0.929 33.6-109.1-112.3 131.4 24.8 23.0 7.5 86 84 A P S > S+ 0 0 65 0, 0.0 3,-0.5 0, 0.0 2,-0.3 0.115 86.7 52.2 -45.4 172.0 26.5 20.9 10.1 87 85 A G E 3 S-D 53 0B 29 -34,-3.2 -34,-2.5 1,-0.2 -32,-0.1 -0.715 116.5 -53.8 96.6-149.2 30.2 21.7 10.6 88 86 A K E 3 S+ 0 0 119 -2,-0.3 -39,-2.5 -36,-0.2 -38,-0.5 0.299 109.2 83.8-114.1 6.4 31.4 25.2 11.1 89 87 A H E < +D 48 0B 93 -3,-0.5 -4,-0.7 -4,-0.3 2,-0.3 -0.911 41.3 170.8-124.3 143.5 29.9 26.8 8.1 90 88 A Y E -DF 47 84B 10 -43,-2.5 -43,-3.5 -2,-0.4 2,-0.4 -0.949 25.0-135.0-135.9 151.1 26.5 28.2 7.2 91 89 A E E -DF 46 83B 39 -8,-1.7 -8,-2.0 -2,-0.3 2,-0.6 -0.888 7.4-131.1-118.1 145.2 25.7 30.2 4.0 92 90 A I E +DF 45 82B 11 -47,-3.8 -48,-2.8 -2,-0.4 -47,-1.8 -0.828 26.4 168.2 -96.3 119.8 23.8 33.4 3.4 93 91 A L E S+ 0 0 13 -12,-2.4 2,-0.3 -2,-0.6 -1,-0.2 0.849 73.7 14.4 -92.1 -47.7 21.1 33.3 0.7 94 92 A H E S+ F 0 81B 52 -13,-1.2 -13,-1.5 -51,-0.0 -1,-0.3 -0.944 91.3 72.4-129.4 151.4 19.4 36.6 1.5 95 93 A G - 0 0 18 -2,-0.3 -17,-0.2 -15,-0.2 -15,-0.1 -0.564 61.0-120.0 131.2 166.2 20.4 39.5 3.6 96 94 A N S S+ 0 0 140 -19,-1.0 2,-0.2 -2,-0.2 -18,-0.1 0.561 90.5 15.1-115.2 -17.4 22.8 42.4 3.7 97 95 A G S S- 0 0 31 -20,-0.3 3,-0.1 1,-0.1 -31,-0.0 -0.585 96.0 -65.6-136.6-161.7 24.8 41.6 6.9 98 96 A K - 0 0 109 -2,-0.2 -33,-2.8 1,-0.2 3,-0.1 -0.626 63.2 -93.9 -89.9 155.4 25.4 38.7 9.3 99 97 A P B -J 64 0C 7 0, 0.0 -34,-0.3 0, 0.0 -35,-0.3 0.066 61.1 -64.2 -58.1-178.5 22.5 37.5 11.3 100 98 A T > - 0 0 10 -37,-1.8 3,-2.1 -36,-0.2 -35,-0.2 -0.263 45.9-111.0 -66.1 154.8 21.9 38.8 14.8 101 99 A S T 3 S+ 0 0 94 1,-0.3 4,-0.2 2,-0.1 -1,-0.1 0.861 119.4 58.0 -54.4 -37.4 24.4 38.2 17.6 102 100 A E T 3> S+ 0 0 25 1,-0.2 4,-2.1 2,-0.1 -1,-0.3 0.288 72.3 109.6 -81.0 14.9 21.8 35.9 19.3 103 101 A F H <> S+ 0 0 12 -3,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.927 73.4 55.8 -52.0 -49.6 21.7 33.7 16.1 104 102 A P H > S+ 0 0 21 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.898 106.5 50.5 -51.1 -46.9 23.6 30.9 18.0 105 103 A T H > S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.960 110.8 47.0 -57.7 -54.4 20.9 30.9 20.6 106 104 A H H X S+ 0 0 4 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.881 106.0 63.0 -53.3 -41.3 18.1 30.6 18.1 107 105 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 -5,-0.2 -1,-0.2 0.948 102.5 48.2 -48.7 -56.6 20.1 27.9 16.4 108 106 A X H X S+ 0 0 20 -4,-2.0 4,-2.1 1,-0.2 5,-0.2 0.889 112.0 46.1 -54.6 -48.9 19.9 25.7 19.4 109 107 A I H X S+ 0 0 3 -4,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.910 114.0 51.6 -61.8 -41.4 16.1 26.1 20.0 110 108 A H H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.954 108.0 49.3 -60.2 -53.2 15.6 25.5 16.3 111 109 A A H X S+ 0 0 5 -4,-2.9 4,-1.6 1,-0.2 3,-0.4 0.966 115.7 43.4 -50.3 -58.7 17.6 22.3 16.1 112 110 A K H X S+ 0 0 88 -4,-2.1 4,-4.1 1,-0.3 -1,-0.2 0.841 112.2 53.9 -57.1 -37.4 15.9 20.8 19.1 113 111 A F H < S+ 0 0 3 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.878 103.0 56.4 -65.2 -39.0 12.5 22.0 17.9 114 112 A K H < S+ 0 0 63 -4,-2.6 -1,-0.2 -3,-0.4 -2,-0.2 0.900 119.3 33.1 -59.1 -40.8 13.1 20.3 14.5 115 113 A E H < S+ 0 0 125 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.953 131.4 30.1 -79.0 -56.0 13.6 17.0 16.5 116 114 A X S < S+ 0 0 105 -4,-4.1 -3,-0.2 1,-0.3 3,-0.1 0.988 134.9 8.7 -67.4 -87.0 11.2 17.6 19.4 117 115 A N > + 0 0 54 -5,-0.2 3,-0.6 1,-0.2 -1,-0.3 -0.834 62.3 176.7-103.7 93.6 8.2 19.7 18.3 118 116 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.2 0, 0.0 -4,-0.1 0.703 75.5 70.6 -68.7 -18.7 8.5 20.1 14.5 119 117 A E T 3 S+ 0 0 136 -3,-0.1 2,-0.9 -6,-0.1 -5,-0.1 0.884 81.2 78.4 -64.7 -41.0 5.2 22.0 14.6 120 118 A K < + 0 0 16 -3,-0.6 81,-0.2 -7,-0.2 -3,-0.1 -0.612 50.6 154.4 -73.5 106.6 6.8 25.0 16.3 121 119 A K + 0 0 34 79,-1.2 -88,-3.0 -2,-0.9 2,-0.4 0.533 47.4 72.0-111.1 -9.0 8.7 26.9 13.5 122 120 A A E -BG 32 200B 0 78,-2.0 78,-1.0 -90,-0.2 2,-0.4 -0.892 48.6-173.5-120.3 143.5 8.8 30.5 14.8 123 121 A I E -BG 31 199B 1 -92,-3.0 -92,-2.0 -2,-0.4 2,-0.5 -0.979 1.5-175.4-132.5 123.1 10.7 32.4 17.5 124 122 A V E -BG 30 198B 0 74,-2.5 74,-3.0 -2,-0.4 2,-0.5 -0.970 3.7-174.0-119.7 122.8 10.1 36.0 18.6 125 123 A H E +BG 29 197B 5 -96,-2.8 -96,-1.7 -2,-0.5 2,-0.3 -0.972 21.5 140.2-119.3 121.9 12.4 37.6 21.2 126 124 A T E -BG 28 196B 0 70,-1.9 70,-2.6 -2,-0.5 -98,-0.2 -0.896 50.7-111.7-149.4 175.3 11.7 41.1 22.5 127 125 A H - 0 0 52 -105,-0.6 2,-0.1 -100,-0.6 68,-0.1 -0.700 29.6-161.2-117.9 79.6 11.7 43.3 25.7 128 126 A P > - 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.394 18.3-133.7 -62.6 131.2 8.1 44.1 26.7 129 127 A L H > S+ 0 0 111 -108,-0.3 4,-3.6 1,-0.2 5,-0.1 0.895 101.5 41.6 -49.7 -53.5 8.0 47.1 29.0 130 128 A N H > S+ 0 0 21 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.902 115.4 48.0 -67.5 -42.2 5.6 45.6 31.6 131 129 A L H > S+ 0 0 1 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.847 115.2 49.6 -66.0 -31.2 7.1 42.1 31.6 132 130 A L H >< S+ 0 0 54 -4,-2.3 3,-0.7 2,-0.2 -2,-0.2 0.985 111.1 46.8 -67.7 -59.3 10.4 43.9 32.0 133 131 A T H >< S+ 0 0 59 -4,-3.6 3,-1.9 1,-0.3 -2,-0.2 0.911 111.4 53.4 -46.3 -51.5 9.1 46.1 34.8 134 132 A L H >< S+ 0 0 0 -4,-3.2 3,-1.3 1,-0.3 -1,-0.3 0.838 103.0 55.5 -55.6 -39.2 7.6 43.0 36.5 135 133 A X T << S+ 0 0 8 -4,-1.6 -1,-0.3 -3,-0.7 -2,-0.2 0.339 94.6 71.1 -79.3 9.9 10.9 41.1 36.4 136 134 A N T < S+ 0 0 103 -3,-1.9 2,-0.4 -4,-0.2 -1,-0.3 0.334 78.8 96.3-104.4 4.4 12.5 43.9 38.3 137 135 A L S X S- 0 0 74 -3,-1.3 3,-0.8 1,-0.1 4,-0.1 -0.813 74.0-136.0 -98.2 133.9 10.7 43.1 41.5 138 136 A E G > S+ 0 0 196 -2,-0.4 2,-2.6 1,-0.3 3,-0.6 0.956 105.7 51.1 -49.6 -60.5 12.3 41.0 44.2 139 137 A E G 3 S+ 0 0 87 1,-0.2 -1,-0.3 2,-0.1 -3,-0.1 -0.218 76.5 128.1 -76.6 53.1 9.2 38.8 44.7 140 138 A F G X> + 0 0 8 -2,-2.6 3,-2.0 -3,-0.8 4,-1.2 0.940 61.8 55.6 -74.9 -49.0 9.0 38.2 41.0 141 139 A Q T <4 S+ 0 0 103 -3,-0.6 3,-0.2 1,-0.3 -1,-0.2 0.862 102.2 58.1 -53.8 -40.1 8.8 34.4 41.1 142 140 A E T 34 S+ 0 0 116 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.359 105.0 50.8 -76.1 7.4 5.7 34.5 43.4 143 141 A L T <> S+ 0 0 2 -3,-2.0 4,-3.5 2,-0.1 5,-0.3 0.726 86.4 78.3-110.4 -37.1 3.7 36.6 41.0 144 142 A L H X S+ 0 0 17 -4,-1.2 4,-2.1 1,-0.2 -2,-0.1 0.829 93.6 55.5 -40.4 -43.0 4.1 34.7 37.7 145 143 A P H 4 S+ 0 0 77 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.972 113.0 36.4 -59.4 -58.7 1.5 32.2 39.0 146 144 A K H >4 S+ 0 0 100 -4,-0.3 3,-1.6 1,-0.2 -2,-0.2 0.875 117.0 55.8 -64.0 -33.1 -1.3 34.6 39.7 147 145 A X H >< S+ 0 0 0 -4,-3.5 3,-1.4 1,-0.3 4,-0.3 0.863 97.9 64.5 -64.7 -33.3 -0.2 36.5 36.6 148 146 A X T 3< S+ 0 0 28 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.422 111.6 33.5 -71.4 2.4 -0.6 33.2 34.7 149 147 A K T < S+ 0 0 145 -3,-1.6 -1,-0.3 5,-0.1 -2,-0.2 -0.002 75.2 117.9-146.9 33.3 -4.4 33.3 35.4 150 148 A I S < S+ 0 0 50 -3,-1.4 -2,-0.1 1,-0.3 -3,-0.1 0.753 94.3 0.6 -72.6 -25.4 -5.2 37.0 35.4 151 149 A H S >> S- 0 0 33 -4,-0.3 3,-2.4 1,-0.1 4,-0.5 -0.923 78.0-109.9-163.2 138.7 -7.5 36.3 32.4 152 150 A P H >> S+ 0 0 90 0, 0.0 4,-1.3 0, 0.0 3,-0.7 0.846 105.2 80.1 -33.1 -56.0 -8.4 33.1 30.4 153 151 A E H 3> S+ 0 0 83 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.691 93.8 48.3 -25.8 -40.9 -6.4 34.4 27.4 154 152 A V H <> S+ 0 0 1 -3,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.976 105.5 54.4 -70.3 -56.5 -3.2 33.2 29.1 155 153 A L H << S+ 0 0 58 -3,-0.7 -2,-0.2 -4,-0.5 6,-0.2 0.875 109.0 50.7 -41.1 -53.0 -4.2 29.7 30.1 156 154 A I H < S+ 0 0 117 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.944 116.6 37.4 -54.5 -57.4 -5.2 29.0 26.5 157 155 A F H < S+ 0 0 42 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.716 130.0 35.8 -72.2 -19.0 -2.0 30.1 24.9 158 156 A F < + 0 0 8 -4,-2.7 -1,-0.3 1,-0.1 -2,-0.1 -0.586 64.2 160.1-134.6 71.7 -0.0 28.7 27.8 159 157 A P S S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.917 88.7 33.6 -57.7 -44.7 -1.7 25.5 28.9 160 158 A Q S S- 0 0 138 1,-0.3 2,-0.3 25,-0.2 26,-0.1 0.822 111.1-137.8 -80.9 -31.3 1.5 24.4 30.6 161 159 A G - 0 0 13 -6,-0.2 26,-0.5 -7,-0.1 -1,-0.3 -0.725 26.0 -61.2 107.7-160.0 2.5 27.9 31.6 162 160 A I - 0 0 20 -2,-0.3 2,-0.3 24,-0.1 27,-0.2 -0.814 31.7-147.1-128.3 167.3 6.0 29.5 31.4 163 161 A S E -h 189 0B 20 25,-1.0 27,-2.6 -2,-0.3 2,-0.2 -0.973 13.7-132.6-135.3 147.7 9.5 29.2 32.8 164 162 A V E -h 190 0B 26 -2,-0.3 2,-0.4 25,-0.2 27,-0.2 -0.628 16.4-149.9 -95.6 157.6 12.2 31.7 33.6 165 163 A V E -h 191 0B 0 25,-2.1 27,-0.7 -2,-0.2 2,-0.5 -0.969 20.2-120.6-135.2 119.9 15.8 31.2 32.5 166 164 A E - 0 0 92 -2,-0.4 2,-0.5 25,-0.1 25,-0.1 -0.398 34.6-138.2 -58.9 109.2 18.9 32.5 34.4 167 165 A F + 0 0 37 -2,-0.5 -1,-0.1 25,-0.4 24,-0.0 -0.614 43.8 145.7 -76.3 120.6 20.5 34.8 31.8 168 166 A E + 0 0 120 -2,-0.5 -1,-0.2 1,-0.3 -2,-0.0 0.719 60.1 26.3-117.7 -65.5 24.3 34.4 31.7 169 167 A K S > S- 0 0 121 3,-0.0 3,-1.0 0, 0.0 -1,-0.3 -0.928 78.8-118.1-113.5 130.0 25.8 34.9 28.2 170 168 A P T 3 S- 0 0 108 0, 0.0 -3,-0.0 0, 0.0 -65,-0.0 -0.463 90.8 -14.5 -65.7 120.8 24.1 37.0 25.4 171 169 A G T 3 S+ 0 0 10 -2,-0.3 2,-0.2 1,-0.2 -66,-0.2 0.859 97.5 151.3 51.6 43.6 23.2 34.9 22.3 172 170 A S <> - 0 0 20 -3,-1.0 4,-1.5 -68,-0.2 -1,-0.2 -0.586 61.3-116.6-100.1 163.1 25.3 31.9 23.4 173 171 A V H > S+ 0 0 44 1,-0.2 4,-2.9 -2,-0.2 5,-0.2 0.906 117.0 58.4 -63.5 -38.6 24.7 28.3 22.6 174 172 A E H > S+ 0 0 53 1,-0.2 4,-3.8 2,-0.2 5,-0.3 0.923 98.5 56.0 -53.4 -53.9 24.3 27.8 26.4 175 173 A L H > S+ 0 0 0 -6,-0.2 4,-3.3 1,-0.2 -1,-0.2 0.927 112.3 45.2 -46.6 -48.6 21.4 30.2 26.5 176 174 A G H X S+ 0 0 0 -4,-1.5 4,-3.3 2,-0.2 5,-0.2 0.969 112.6 47.4 -60.6 -58.6 19.7 28.1 23.9 177 175 A L H X S+ 0 0 78 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.943 116.0 46.6 -47.6 -55.6 20.4 24.8 25.4 178 176 A K H >X S+ 0 0 42 -4,-3.8 4,-1.6 1,-0.2 3,-0.7 0.964 113.0 49.8 -49.6 -59.7 19.2 26.1 28.8 179 177 A T H 3X S+ 0 0 0 -4,-3.3 4,-3.1 -5,-0.3 -2,-0.2 0.868 106.0 55.1 -47.4 -49.5 16.1 27.7 27.1 180 178 A V H 3< S+ 0 0 20 -4,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.885 105.7 53.7 -55.9 -40.3 15.2 24.5 25.3 181 179 A E H X< S+ 0 0 127 -4,-1.8 3,-0.8 -3,-0.7 -1,-0.2 0.933 115.7 36.7 -60.3 -49.8 15.2 22.6 28.6 182 180 A K H 3< S+ 0 0 49 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.829 110.0 66.4 -71.2 -32.1 12.8 25.0 30.3 183 181 A S T 3< S+ 0 0 3 -4,-3.1 2,-0.8 -5,-0.3 3,-0.3 0.052 70.7 153.2 -78.1 28.2 11.0 25.3 27.0 184 182 A E S < S- 0 0 117 -3,-0.8 3,-0.1 1,-0.3 -3,-0.1 -0.470 86.5 -35.5 -65.4 104.5 9.9 21.7 27.3 185 183 A G S S+ 0 0 28 -2,-0.8 -1,-0.3 1,-0.2 2,-0.2 0.564 115.0 128.0 57.0 6.7 6.8 21.6 25.2 186 184 A K - 0 0 52 -3,-0.3 -1,-0.2 -4,-0.1 -24,-0.1 -0.546 60.0-140.0 -90.5 157.7 6.1 25.1 26.6 187 185 A D S S+ 0 0 28 -26,-0.5 12,-1.5 -2,-0.2 2,-0.3 0.225 76.7 29.4-106.0 18.9 5.3 28.0 24.4 188 186 A A E - I 0 198B 0 -27,-0.3 -25,-1.0 10,-0.2 2,-0.4 -0.879 53.1-163.8-173.8 138.8 7.3 30.8 26.1 189 187 A V E -hI 163 197B 0 8,-2.3 8,-2.3 -2,-0.3 2,-0.7 -0.996 15.0-145.2-129.9 132.0 10.5 31.4 28.1 190 188 A L E -hI 164 196B 1 -27,-2.6 -25,-2.1 -2,-0.4 2,-1.4 -0.866 9.1-147.9 -98.2 112.7 11.3 34.5 30.1 191 189 A W E > -h 165 0B 4 4,-1.2 3,-3.7 -2,-0.7 -25,-0.1 -0.698 36.1-116.8 -79.3 98.8 15.0 35.3 30.1 192 190 A D T 3 S+ 0 0 50 -2,-1.4 -25,-0.4 -27,-0.7 -1,-0.1 -0.101 93.7 1.2 -41.8 119.9 15.0 36.8 33.6 193 191 A K T 3 S+ 0 0 108 -61,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.275 124.6 75.4 81.9 -8.5 16.0 40.5 33.2 194 192 A H S < S- 0 0 64 -3,-3.7 -3,-0.2 1,-0.4 -2,-0.1 -0.253 97.8-109.5-129.9 48.0 16.2 40.2 29.4 195 193 A G - 0 0 0 -67,-0.1 -4,-1.2 -5,-0.1 -1,-0.4 -0.226 48.3 -62.1 67.2-149.2 12.7 40.1 28.1 196 194 A V E -GI 126 190B 0 -70,-2.6 -70,-1.9 -6,-0.2 2,-0.4 -0.928 23.7-144.8-142.2 163.8 11.0 37.1 26.6 197 195 A V E -GI 125 189B 3 -8,-2.3 -8,-2.3 -2,-0.3 2,-0.4 -0.999 20.9-166.6-129.4 128.1 11.1 34.6 23.8 198 196 A A E -GI 124 188B 0 -74,-3.0 -74,-2.5 -2,-0.4 2,-0.2 -0.922 2.3-161.8-122.6 146.4 8.0 33.1 22.3 199 197 A F E +G 123 0B 0 -12,-1.5 2,-0.3 -2,-0.4 -76,-0.2 -0.730 17.7 150.5-118.5 166.6 7.4 30.2 20.0 200 198 A G E -G 122 0B 0 -78,-1.0 -78,-2.0 -2,-0.2 -79,-1.2 -0.960 60.6 -83.9 177.5 165.9 4.5 29.2 17.7 201 199 A K S S- 0 0 104 -2,-0.3 2,-0.3 -81,-0.2 -1,-0.1 0.830 116.4 -0.7 -51.7 -33.1 3.2 27.4 14.6 202 200 A D S >> S- 0 0 51 -80,-0.1 4,-1.9 -81,-0.1 3,-1.4 -0.972 85.1 -94.8-153.2 162.2 4.2 30.6 12.8 203 201 A V H 3> S+ 0 0 1 -2,-0.3 4,-3.0 1,-0.3 5,-0.3 0.884 121.7 58.3 -47.7 -46.5 5.7 34.1 13.6 204 202 A A H 3> S+ 0 0 37 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.838 107.0 48.2 -53.4 -37.0 2.2 35.6 13.9 205 203 A E H <> S+ 0 0 46 -3,-1.4 4,-1.3 2,-0.2 -1,-0.2 0.880 109.9 51.2 -72.8 -38.6 1.4 33.0 16.7 206 204 A A H >X S+ 0 0 0 -4,-1.9 4,-1.5 1,-0.2 3,-1.1 0.967 110.4 49.7 -61.1 -50.9 4.6 33.7 18.5 207 205 A Y H 3X S+ 0 0 13 -4,-3.0 4,-2.3 1,-0.3 3,-0.2 0.880 104.8 59.4 -53.7 -41.6 3.8 37.5 18.4 208 206 A D H 3X S+ 0 0 67 -4,-1.7 4,-2.0 -5,-0.3 -1,-0.3 0.824 104.3 49.8 -58.2 -33.3 0.3 36.7 19.7 209 207 A R H <>S+ 0 0 42 -4,-2.2 3,-1.4 1,-0.2 5,-0.7 0.918 109.8 47.8 -63.0 -42.1 -3.8 45.8 40.1 224 222 A L H ><5S+ 0 0 46 -4,-2.4 3,-1.7 1,-0.3 -1,-0.2 0.806 99.5 69.9 -66.4 -28.5 -0.8 46.0 42.4 225 223 A S T 3<5S+ 0 0 81 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.388 105.8 39.4 -69.8 4.2 -0.8 49.7 41.7 226 224 A L T < 5S- 0 0 111 -3,-1.4 -1,-0.3 0, 0.0 -2,-0.2 0.221 117.5-113.8-132.1 4.8 -4.0 49.9 43.8 227 225 A G T < 5S+ 0 0 63 -3,-1.7 -3,-0.2 -5,-0.1 -2,-0.1 0.980 71.6 126.6 57.6 68.2 -2.9 47.3 46.4 228 226 A R < + 0 0 184 -5,-0.7 -1,-0.1 1,-0.0 -3,-0.1 -0.374 41.8 57.9-154.4 72.4 -5.3 44.4 45.7 229 227 A N S S- 0 0 82 -5,-0.1 2,-0.8 -6,-0.0 -1,-0.0 -0.842 86.5 -63.1 171.0 152.3 -4.0 40.8 45.1 230 228 A P + 0 0 77 0, 0.0 -84,-0.2 0, 0.0 -2,-0.0 -0.251 49.9 163.6 -50.2 89.9 -1.9 37.8 46.4 231 229 A T 0 0 72 -2,-0.8 -85,-0.1 -85,-0.0 -7,-0.0 0.964 360.0 360.0 -74.6 -57.4 1.7 39.2 46.6 232 230 A G 0 0 84 -89,-0.0 0, 0.0 0, 0.0 0, 0.0 0.880 360.0 360.0 -98.1 360.0 3.1 36.5 48.8