==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-JUL-08 3DXI . COMPND 2 MOLECULE: PUTATIVE ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES VULGATUS ATCC 8482; . AUTHOR S.ESWARAMOORTHY,A.A.PABALAN,S.K.BURLEY,S.SWAMINATHAN,NEW . 598 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24440.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 76.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 87 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 0 0.0 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 . 36 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 33.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.0 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 4 2 0 4 0 4 2 3 1 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 1 6 4 2 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 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 1 A L 0 0 89 0, 0.0 2,-0.4 0, 0.0 211,-0.2 0.000 360.0 360.0 360.0 128.0 9.6 43.6 13.2 2 2 A K E -a 212 0A 99 209,-3.0 211,-1.6 34,-0.1 2,-0.5 -0.903 360.0-150.5-109.3 136.7 8.9 42.0 16.6 3 3 A I E -a 213 0A 6 -2,-0.4 35,-1.9 209,-0.2 34,-1.4 -0.932 11.5-164.9-109.4 126.2 10.8 43.1 19.7 4 4 A L E -ab 214 38A 0 209,-3.0 211,-1.7 -2,-0.5 2,-0.5 -0.944 5.2-159.2-116.6 128.2 11.4 40.6 22.5 5 5 A D E +ab 215 39A 0 33,-2.6 35,-2.3 -2,-0.5 211,-0.2 -0.903 13.2 174.9-106.8 128.9 12.5 41.5 26.0 6 6 A C > + 0 0 0 209,-1.9 4,-2.8 -2,-0.5 5,-0.5 -0.084 30.4 134.2-122.3 34.7 14.1 38.8 28.1 7 7 A T H > S+ 0 0 0 208,-0.2 4,-2.8 1,-0.2 5,-0.3 0.913 75.5 41.3 -49.0 -57.2 15.0 40.8 31.3 8 8 A L H > S+ 0 0 0 2,-0.2 4,-1.0 3,-0.2 -1,-0.2 0.866 118.6 45.2 -63.6 -39.3 13.7 38.2 33.8 9 9 A R H 4 S+ 0 0 13 31,-1.0 -2,-0.2 2,-0.2 -1,-0.2 0.924 125.0 31.1 -71.0 -46.2 15.0 35.1 32.1 10 10 A D H < S+ 0 0 8 -4,-2.8 212,-0.5 30,-0.3 3,-0.4 0.759 122.7 47.6 -85.2 -27.8 18.5 36.5 31.2 11 11 A G H >< S+ 0 0 0 -4,-2.8 3,-1.2 -5,-0.5 4,-0.4 0.637 87.1 85.9 -89.2 -13.8 18.9 38.8 34.2 12 12 A G G >X> + 0 0 0 -4,-1.0 5,-3.0 -5,-0.3 3,-1.1 0.713 66.3 88.0 -58.4 -21.7 17.8 36.2 36.8 13 13 A Y G >45S+ 0 0 103 -3,-0.4 3,-0.9 1,-0.3 -1,-0.2 0.880 87.8 48.1 -42.3 -50.5 21.4 35.0 36.9 14 14 A Y G <45S+ 0 0 42 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.742 119.4 35.9 -67.4 -27.3 22.3 37.5 39.6 15 15 A T G X45S- 0 0 20 -3,-1.1 3,-1.3 -4,-0.4 -1,-0.2 0.164 113.7-102.6-115.0 18.4 19.3 36.8 41.9 16 16 A N T <<5S- 0 0 79 -3,-0.9 37,-2.6 -4,-0.7 40,-0.2 0.787 76.0 -68.0 64.2 26.5 18.9 33.0 41.5 17 17 A W T 3 > - 0 0 124 -2,-0.4 4,-2.3 1,-0.1 3,-0.9 -0.360 30.3-107.3 -70.4 152.2 9.5 39.7 44.2 21 21 A S H 3> S+ 0 0 62 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.747 115.8 62.6 -52.2 -30.6 5.9 40.4 42.9 22 22 A K H 3> S+ 0 0 159 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.930 110.3 37.9 -65.2 -42.4 6.4 44.1 43.1 23 23 A I H <> S+ 0 0 41 -3,-0.9 4,-2.8 2,-0.2 -2,-0.2 0.930 117.3 52.0 -72.7 -43.3 9.2 44.1 40.5 24 24 A V H X S+ 0 0 7 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.912 112.6 44.3 -59.0 -45.9 7.5 41.4 38.5 25 25 A D H X S+ 0 0 48 -4,-3.0 4,-2.6 2,-0.2 5,-0.2 0.900 112.9 50.5 -66.8 -42.8 4.2 43.3 38.3 26 26 A A H X S+ 0 0 35 -4,-1.8 4,-2.2 -5,-0.3 -2,-0.2 0.936 113.4 47.9 -59.3 -45.5 5.8 46.6 37.5 27 27 A Y H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.974 112.4 46.5 -58.7 -58.4 7.8 44.9 34.8 28 28 A I H X S+ 0 0 0 -4,-2.7 4,-1.0 1,-0.2 43,-0.2 0.891 115.2 46.8 -53.6 -44.0 4.7 43.1 33.2 29 29 A L H X S+ 0 0 87 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.858 110.4 51.9 -69.3 -34.9 2.6 46.3 33.3 30 30 A A H >< S+ 0 0 10 -4,-2.2 3,-1.0 -5,-0.2 -2,-0.2 0.911 105.5 55.9 -66.6 -41.0 5.4 48.4 31.8 31 31 A X H ><>S+ 0 0 0 -4,-2.5 3,-1.0 1,-0.3 5,-0.6 0.799 98.9 62.3 -61.3 -28.4 5.8 45.9 29.0 32 32 A N H 3<5S+ 0 0 38 -4,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.846 109.3 41.0 -65.0 -32.5 2.1 46.4 28.2 33 33 A E T <<5S+ 0 0 121 -3,-1.0 212,-0.5 -4,-0.8 -1,-0.2 0.229 103.9 78.4-101.9 13.9 2.8 50.1 27.5 34 34 A L T < 5S- 0 0 4 -3,-1.0 2,-2.7 -4,-0.2 210,-0.1 -0.889 93.0-106.6-118.0 151.0 6.0 49.7 25.6 35 35 A P T 5S+ 0 0 35 0, 0.0 2,-0.5 0, 0.0 -32,-0.1 -0.217 75.4 130.1 -74.3 55.9 6.3 48.6 21.9 36 36 A I < - 0 0 0 -2,-2.7 -2,-0.2 -5,-0.6 -32,-0.2 -0.953 37.6-172.2-113.2 122.5 7.6 45.1 23.0 37 37 A D + 0 0 61 -34,-1.4 36,-2.0 -2,-0.5 2,-0.4 0.814 66.4 36.1 -83.0 -37.3 5.8 42.1 21.4 38 38 A Y E -bc 4 73A 15 -35,-1.9 -33,-2.6 34,-0.2 2,-0.5 -0.946 57.7-164.3-124.5 144.8 7.3 39.2 23.2 39 39 A L E -bc 5 74A 0 34,-2.0 36,-2.6 -2,-0.4 2,-1.0 -0.973 5.4-161.6-129.6 113.8 8.3 38.7 26.9 40 40 A E E + c 0 75A 0 -35,-2.3 -31,-1.0 -2,-0.5 -30,-0.3 -0.849 15.9 178.1 -96.5 102.3 10.5 35.7 27.8 41 41 A V E - 0 0 0 34,-1.7 2,-0.3 -2,-1.0 35,-0.2 0.561 47.3 -53.1 -85.4 -12.7 9.9 35.6 31.5 42 42 A G E - c 0 76A 0 33,-0.6 35,-2.4 14,-0.1 2,-0.2 -0.997 58.0 -62.2 167.4-170.5 11.9 32.6 32.5 43 43 A Y E - c 0 77A 15 12,-2.4 2,-0.4 -2,-0.3 35,-0.2 -0.634 24.3-143.3-105.4 162.5 13.0 28.9 32.3 44 44 A R + 0 0 26 33,-1.5 35,-0.3 -2,-0.2 2,-0.3 -0.984 37.4 172.0-120.8 131.2 11.1 25.7 32.8 45 45 A N - 0 0 35 -2,-0.4 3,-0.1 12,-0.2 38,-0.0 -0.954 37.1-118.4-143.2 162.9 13.4 23.1 34.4 46 46 A K S S- 0 0 81 -2,-0.3 41,-0.0 1,-0.2 37,-0.0 -0.515 71.6 -59.1 -89.0 164.7 13.7 19.7 36.0 47 47 A P - 0 0 126 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.259 61.8-142.9 -52.2 122.6 14.8 19.7 39.6 48 48 A S - 0 0 53 1,-0.1 4,-0.1 2,-0.1 -3,-0.0 -0.639 10.4-136.1 -89.4 145.0 18.3 21.3 39.8 49 49 A K S S+ 0 0 212 -2,-0.3 2,-0.3 2,-0.1 -1,-0.1 0.940 93.9 48.1 -63.9 -48.3 21.0 20.1 42.1 50 50 A E S S- 0 0 154 1,-0.1 -2,-0.1 -3,-0.0 0, 0.0 -0.708 111.2 -79.1 -95.0 147.9 21.9 23.7 43.1 51 51 A Y + 0 0 148 -2,-0.3 2,-0.4 1,-0.0 -1,-0.1 -0.090 47.2 179.9 -48.1 133.1 19.3 26.2 44.2 52 52 A X - 0 0 32 -4,-0.1 -35,-0.1 -3,-0.1 -4,-0.1 -0.995 18.9-135.4-134.1 135.0 17.3 27.9 41.4 53 53 A G >> - 0 0 4 -37,-2.6 3,-2.4 -2,-0.4 4,-0.7 -0.038 39.5 -65.1 -84.2-172.2 14.6 30.4 42.1 54 54 A K H >> S+ 0 0 96 1,-0.3 4,-2.4 2,-0.2 3,-1.5 0.837 128.6 44.3 -36.9 -61.2 11.1 31.2 41.0 55 55 A F H 34 S+ 0 0 1 -38,-2.9 -12,-2.4 1,-0.3 -1,-0.3 0.281 100.5 68.8 -79.3 14.3 11.9 32.1 37.3 56 56 A G H <4 S+ 0 0 0 -3,-2.4 -1,-0.3 -40,-0.2 -2,-0.2 0.602 120.1 21.5 -97.3 -19.0 14.3 29.2 36.9 57 57 A Y H << S- 0 0 70 -3,-1.5 -2,-0.2 -4,-0.7 -12,-0.2 0.560 89.0-157.1-118.1 -23.0 11.2 27.0 37.1 58 58 A T < - 0 0 0 -4,-2.4 -3,-0.1 -5,-0.3 5,-0.1 0.902 22.4-144.6 37.0 70.3 8.4 29.5 36.2 59 59 A P > - 0 0 42 0, 0.0 4,-2.0 0, 0.0 3,-0.5 -0.108 17.8-110.1 -59.9 157.3 5.6 27.6 37.9 60 60 A V H > S+ 0 0 40 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.888 115.8 60.9 -54.4 -45.2 2.0 27.5 36.6 61 61 A S H > S+ 0 0 88 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.899 108.2 44.4 -52.1 -43.4 0.7 29.7 39.4 62 62 A V H > S+ 0 0 16 -3,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.925 111.5 52.5 -68.2 -44.3 3.0 32.5 38.3 63 63 A L H X S+ 0 0 1 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.842 104.5 55.9 -61.8 -34.7 2.2 32.1 34.6 64 64 A K H X S+ 0 0 129 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.895 110.7 45.6 -64.3 -39.7 -1.6 32.3 35.3 65 65 A H H X S+ 0 0 78 -4,-1.2 4,-1.9 -5,-0.2 5,-0.2 0.947 114.8 45.8 -66.9 -51.3 -1.0 35.7 36.9 66 66 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.899 113.1 50.3 -59.7 -42.2 1.3 37.0 34.2 67 67 A R H < S+ 0 0 66 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.821 108.5 55.3 -66.0 -29.5 -1.0 35.8 31.5 68 68 A N H < S+ 0 0 144 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.887 119.1 28.8 -70.4 -40.9 -3.9 37.5 33.3 69 69 A I H < S+ 0 0 51 -4,-1.9 2,-0.3 -5,-0.1 -2,-0.2 0.630 103.6 86.0 -98.4 -15.6 -2.3 40.9 33.4 70 70 A S < - 0 0 11 -4,-2.4 -41,-0.1 -5,-0.2 4,-0.1 -0.702 49.0-169.6 -91.0 138.9 -0.1 40.9 30.3 71 71 A T + 0 0 103 -2,-0.3 2,-0.2 -43,-0.2 -1,-0.1 0.327 66.9 79.7-102.5 4.3 -1.5 41.8 26.8 72 72 A K S S- 0 0 39 1,-0.1 2,-0.2 -33,-0.0 -34,-0.2 -0.506 92.3 -82.5-106.2 175.1 1.7 40.6 25.0 73 73 A K E -c 38 0A 81 -36,-2.0 -34,-2.0 -2,-0.2 2,-0.4 -0.558 43.6-143.8 -78.7 143.1 2.9 37.2 24.0 74 74 A I E +c 39 0A 2 -2,-0.2 27,-2.1 -36,-0.2 26,-1.9 -0.885 18.5 179.9-113.1 139.8 4.7 35.1 26.6 75 75 A A E -cd 40 101A 0 -36,-2.6 -34,-1.7 -2,-0.4 -33,-0.6 -0.938 10.3-167.2-134.4 155.7 7.7 32.8 26.2 76 76 A I E -cd 42 102A 0 25,-1.6 27,-2.7 -2,-0.3 2,-0.3 -0.908 21.8-126.2-133.4 161.7 9.8 30.6 28.4 77 77 A X E -cd 43 103A 4 -35,-2.4 -33,-1.5 -2,-0.3 2,-0.4 -0.870 13.1-162.0-117.6 149.7 13.1 28.9 27.6 78 78 A L E - d 0 104A 0 25,-2.5 27,-2.8 -2,-0.3 2,-0.8 -0.979 22.6-128.6-125.0 137.2 14.4 25.4 27.7 79 79 A N E > - d 0 105A 39 -2,-0.4 3,-1.8 -35,-0.3 4,-0.3 -0.797 16.3-152.3 -87.8 112.9 18.0 24.4 27.7 80 80 A E G > S+ 0 0 3 25,-1.9 3,-1.9 -2,-0.8 -1,-0.2 0.875 92.1 59.7 -51.4 -45.6 18.3 21.7 24.9 81 81 A K G 3 S+ 0 0 160 24,-0.4 -1,-0.3 1,-0.3 25,-0.1 0.665 111.1 42.8 -61.0 -15.7 21.3 20.0 26.5 82 82 A N G < S+ 0 0 68 -3,-1.8 2,-0.4 1,-0.1 -1,-0.3 0.320 104.3 78.5-111.2 5.7 19.1 19.3 29.6 83 83 A T < - 0 0 10 -3,-1.9 34,-0.1 -4,-0.3 -1,-0.1 -0.960 50.0-175.9-127.6 129.8 16.0 18.3 27.8 84 84 A T >> - 0 0 58 -2,-0.4 3,-2.2 1,-0.1 4,-0.7 -0.763 44.3-107.6-110.7 158.8 14.9 15.0 26.2 85 85 A P G >4 S+ 0 0 50 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.862 121.4 62.1 -54.8 -30.6 11.6 14.5 24.3 86 86 A E G 34 S+ 0 0 146 1,-0.2 3,-0.3 2,-0.1 4,-0.3 0.707 98.1 56.6 -67.1 -20.4 10.6 12.4 27.3 87 87 A D G <> S+ 0 0 34 -3,-2.2 4,-2.0 1,-0.2 3,-0.3 0.657 83.2 85.5 -85.7 -16.9 10.9 15.5 29.6 88 88 A L H S+ 0 0 6 -3,-0.9 4,-3.1 -4,-0.7 5,-1.0 0.807 78.8 63.5 -55.8 -35.4 8.4 17.6 27.6 89 89 A N H >5S+ 0 0 102 -4,-0.4 4,-1.0 -3,-0.3 -1,-0.2 0.956 111.9 32.8 -57.5 -54.1 5.3 16.3 29.3 90 90 A H H 45S+ 0 0 154 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.2 0.875 122.9 49.3 -72.2 -34.4 6.1 17.6 32.7 91 91 A L H <5S+ 0 0 8 -4,-2.0 -2,-0.2 1,-0.1 -3,-0.2 0.904 130.1 10.2 -70.8 -43.9 7.9 20.7 31.5 92 92 A L H ><5S+ 0 0 0 -4,-3.1 3,-1.9 -5,-0.2 4,-0.3 0.769 107.4 76.6-110.4 -32.3 5.4 22.0 29.0 93 93 A L G >< S+ 0 0 0 -3,-1.9 3,-1.8 2,-0.1 4,-1.5 0.268 72.1 135.6-107.4 13.2 1.6 25.4 30.7 96 96 A I T <4 S+ 0 0 94 -3,-1.3 4,-0.1 -4,-0.3 29,-0.1 -0.333 79.7 15.3 -59.5 140.7 -0.4 25.0 27.5 97 97 A G T 34 S+ 0 0 63 2,-0.4 -1,-0.3 1,-0.1 3,-0.1 0.197 117.9 73.0 80.7 -19.3 -2.5 28.1 26.9 98 98 A L T <4 S+ 0 0 29 -3,-1.8 2,-0.4 1,-0.2 -2,-0.2 0.756 96.6 44.9 -96.3 -29.6 -0.4 30.1 29.3 99 99 A V < - 0 0 5 -4,-1.5 -2,-0.4 1,-0.1 -1,-0.2 -0.964 59.0-165.6-121.7 133.2 2.7 30.4 27.2 100 100 A D S S+ 0 0 40 -26,-1.9 27,-2.9 -2,-0.4 2,-0.4 0.903 72.8 28.1 -80.5 -46.3 2.8 31.3 23.5 101 101 A X E -de 75 127A 1 -27,-2.1 -25,-1.6 25,-0.2 2,-0.6 -0.948 56.3-155.5-128.4 143.1 6.3 30.4 22.6 102 102 A I E -de 76 128A 0 25,-2.7 27,-2.6 -2,-0.4 2,-0.4 -0.960 18.7-160.9-112.5 114.4 8.9 27.9 23.8 103 103 A R E -de 77 129A 0 -27,-2.7 -25,-2.5 -2,-0.6 2,-0.5 -0.792 4.7-149.2 -97.8 143.7 12.5 29.0 23.0 104 104 A I E -de 78 130A 0 25,-2.7 27,-2.8 -2,-0.4 2,-0.8 -0.953 8.7-140.5-116.6 123.5 15.3 26.5 23.0 105 105 A A E -de 79 131A 20 -27,-2.8 -25,-1.9 -2,-0.5 -24,-0.4 -0.743 36.1-174.7 -81.5 114.5 18.9 27.4 23.9 106 106 A I E - e 0 132A 0 25,-2.6 27,-3.0 -2,-0.8 5,-0.1 -0.933 31.4-145.1-123.4 136.6 20.9 25.3 21.4 107 107 A D > - 0 0 51 -2,-0.4 3,-3.4 25,-0.2 7,-0.1 -0.848 30.8-127.8 -91.2 123.6 24.5 24.6 20.8 108 108 A P G > S+ 0 0 4 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.715 107.4 69.1 -43.5 -26.9 24.9 24.4 16.9 109 109 A Q G 3 S+ 0 0 146 1,-0.3 3,-0.2 2,-0.1 -3,-0.0 0.775 104.2 41.7 -64.2 -27.6 26.6 21.0 17.5 110 110 A N G <> S+ 0 0 33 -3,-3.4 4,-2.3 1,-0.2 -1,-0.3 0.021 75.2 121.7-109.9 24.6 23.3 19.6 18.7 111 111 A I H <> S+ 0 0 1 -3,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.902 74.9 51.1 -55.7 -44.6 21.0 21.2 16.0 112 112 A D H > S+ 0 0 87 1,-0.2 4,-1.1 -4,-0.2 -1,-0.2 0.883 111.3 47.1 -62.7 -38.8 19.7 17.8 14.8 113 113 A R H > S+ 0 0 125 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.868 110.5 53.8 -69.8 -35.2 18.8 16.6 18.3 114 114 A A H X S+ 0 0 0 -4,-2.3 4,-3.3 1,-0.2 -2,-0.2 0.834 101.8 58.6 -67.3 -32.4 17.1 20.0 18.9 115 115 A I H X S+ 0 0 20 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.851 103.5 52.3 -65.3 -34.3 15.0 19.6 15.8 116 116 A V H X S+ 0 0 88 -4,-1.1 4,-1.6 -3,-0.2 -1,-0.2 0.911 112.6 45.2 -65.7 -43.6 13.6 16.3 17.3 117 117 A L H X S+ 0 0 1 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.955 112.4 51.0 -64.2 -50.7 12.7 18.3 20.4 118 118 A A H X S+ 0 0 0 -4,-3.3 4,-2.3 1,-0.2 -2,-0.2 0.898 106.3 55.1 -53.7 -46.6 11.2 21.2 18.4 119 119 A K H X S+ 0 0 138 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.907 109.7 46.8 -55.2 -44.8 9.1 18.8 16.4 120 120 A A H < S+ 0 0 31 -4,-1.6 4,-0.5 1,-0.2 3,-0.4 0.891 110.3 52.1 -65.8 -40.6 7.6 17.4 19.6 121 121 A I H ><>S+ 0 0 0 -4,-2.3 5,-1.2 1,-0.2 3,-1.1 0.868 104.4 58.7 -63.9 -34.8 7.0 20.8 21.1 122 122 A K H ><5S+ 0 0 68 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.831 97.5 58.6 -65.5 -32.5 5.1 21.8 17.9 123 123 A T T 3<5S+ 0 0 120 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.652 98.1 62.6 -71.9 -12.8 2.6 19.0 18.3 124 124 A X T < 5S- 0 0 43 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.469 119.8-108.6 -89.8 -2.6 1.7 20.6 21.7 125 125 A G T < 5S+ 0 0 69 -3,-1.4 2,-0.2 1,-0.3 -3,-0.2 0.583 72.8 133.9 90.1 10.8 0.5 23.8 20.0 126 126 A F < - 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0 0 3 -3,-2.5 -32,-2.1 41,-0.2 -31,-0.3 -0.332 14.9 -64.6 86.6-168.3 31.2 60.8 28.2 527 226 B N B -S 493 0E 3 -7,-2.2 -34,-0.2 -34,-0.3 2,-0.2 -0.388 65.5 -56.3-112.0-172.4 33.5 59.8 25.3 528 227 B L - 0 0 0 -36,-0.8 -11,-2.2 -13,-0.3 2,-0.6 -0.487 61.0-114.0 -66.1 135.2 34.7 56.7 23.5 529 228 B K B >> -t 517 0F 47 -13,-0.2 4,-2.1 -10,-0.2 3,-0.9 -0.661 19.1-149.6 -75.5 117.2 36.4 54.4 26.1 530 229 B X H 3> S+ 0 0 0 -13,-2.5 4,-2.5 -2,-0.6 5,-0.2 0.888 98.0 56.6 -54.0 -42.0 40.0 54.4 25.1 531 230 B E H 3> S+ 0 0 8 -14,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.836 107.0 50.8 -60.1 -31.9 40.3 50.8 26.5 532 231 B L H <> S+ 0 0 0 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.922 109.3 48.5 -72.2 -45.9 37.5 49.8 24.1 533 232 B L H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.973 114.4 46.0 -57.5 -55.0 39.1 51.3 21.0 534 233 B L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.875 110.6 51.8 -57.3 -43.2 42.5 49.7 21.8 535 234 B T H X S+ 0 0 0 -4,-1.9 4,-1.3 -5,-0.2 -1,-0.2 0.929 114.2 44.8 -61.9 -40.9 41.0 46.3 22.6 536 235 B Y H X S+ 0 0 16 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.919 114.9 46.3 -67.9 -45.9 39.1 46.4 19.2 537 236 B L H X S+ 0 0 5 -4,-2.9 4,-2.3 1,-0.2 6,-1.7 0.851 106.4 60.2 -66.0 -34.2 42.1 47.6 17.2 538 237 B N H < S+ 0 0 29 -4,-2.6 4,-0.3 -5,-0.3 -1,-0.2 0.900 115.6 34.1 -60.5 -38.4 44.3 45.0 18.9 539 238 B K H < S+ 0 0 89 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.911 130.8 28.3 -82.8 -45.7 42.1 42.3 17.4 540 239 B H H < S+ 0 0 70 -4,-2.8 -3,-0.2 1,-0.1 -2,-0.2 0.632 129.1 33.5 -94.7 -18.1 41.0 43.7 14.1 541 240 B H S < S- 0 0 75 -4,-2.3 -3,-0.2 -5,-0.3 -1,-0.1 0.134 101.7-113.4-126.5 21.6 43.8 46.0 13.1 542 241 B G + 0 0 71 -4,-0.3 2,-0.5 1,-0.2 -4,-0.2 0.773 55.2 164.6 53.8 30.9 46.9 44.2 14.5 543 242 B L - 0 0 47 -6,-1.7 2,-0.4 -9,-0.1 -1,-0.2 -0.684 35.8-131.3 -83.4 125.1 47.6 47.0 17.0 544 243 B N + 0 0 142 -2,-0.5 2,-0.4 2,-0.0 -6,-0.0 -0.626 32.7 179.6 -76.7 128.1 50.1 45.9 19.7 545 244 B V - 0 0 5 -2,-0.4 2,-1.1 -210,-0.1 -210,-0.1 -0.992 32.5-137.7-134.1 137.6 48.7 46.8 23.2 546 245 B D > - 0 0 45 -212,-0.5 4,-2.0 -2,-0.4 3,-0.3 -0.792 23.3-176.4 -92.1 95.2 50.1 46.3 26.7 547 246 B F H > S+ 0 0 1 -2,-1.1 4,-2.8 1,-0.2 5,-0.2 0.693 77.2 63.8 -67.6 -19.4 46.8 45.2 28.4 548 247 B N H > S+ 0 0 53 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.932 108.0 41.9 -68.4 -44.9 48.5 45.0 31.8 549 248 B V H > S+ 0 0 15 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.897 114.6 51.7 -67.5 -41.3 49.2 48.8 31.6 550 249 B L H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 5,-0.2 0.959 111.2 46.8 -60.5 -51.1 45.7 49.4 30.2 551 250 B G H X S+ 0 0 8 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.898 113.0 50.9 -57.1 -42.7 44.0 47.4 33.0 552 251 B N H X S+ 0 0 106 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.906 110.4 46.6 -63.5 -44.8 46.2 49.3 35.6 553 252 B I H X S+ 0 0 3 -4,-2.7 4,-1.3 2,-0.2 -1,-0.2 0.802 109.2 55.4 -70.4 -27.3 45.3 52.8 34.3 554 253 B I H >X S+ 0 0 27 -4,-2.0 4,-0.9 -5,-0.2 3,-0.6 0.942 108.5 49.4 -65.9 -44.5 41.6 51.8 34.2 555 254 B T H >< S+ 0 0 93 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.901 103.8 59.5 -59.2 -42.1 42.0 50.9 37.9 556 255 B T H 3< S+ 0 0 39 -4,-2.1 -1,-0.2 1,-0.3 4,-0.2 0.845 112.7 38.7 -55.1 -36.9 43.7 54.3 38.6 557 256 B F H S+ 0 0 89 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.893 108.9 49.4 -55.9 -37.0 37.7 55.6 42.2 560 259 B L H > S+ 0 0 27 -3,-0.3 4,-3.2 -4,-0.2 5,-0.3 0.885 111.7 48.7 -66.6 -39.3 36.8 58.7 40.1 561 260 B L H X S+ 0 0 52 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.887 108.0 53.7 -66.9 -40.1 34.2 56.7 38.1 562 261 B E H < S+ 0 0 101 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.896 116.8 39.9 -60.7 -38.7 32.7 55.2 41.3 563 262 B K H < S+ 0 0 145 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.954 127.6 27.5 -76.7 -52.4 32.3 58.8 42.6 564 263 B Y H < S- 0 0 74 -4,-3.2 -3,-0.2 -5,-0.1 -2,-0.2 0.665 82.4-155.7 -89.1 -18.3 31.1 60.7 39.5 565 264 B Q < - 0 0 108 -4,-2.4 -4,-0.1 -5,-0.3 -3,-0.1 0.860 16.7-175.0 46.4 54.7 29.4 57.9 37.5 566 265 B W + 0 0 20 -5,-0.1 -41,-0.2 -41,-0.0 2,-0.2 -0.401 30.5 99.9 -74.0 159.5 29.8 59.3 33.9 567 266 B G S S- 0 0 26 -43,-2.9 -41,-0.2 -45,-0.2 5,-0.1 -0.530 71.8 -65.6 139.1 154.9 28.1 57.3 31.2 568 267 B T + 0 0 24 -43,-0.5 2,-0.3 -74,-0.3 -73,-0.1 -0.165 48.5 163.2 -69.2 163.3 24.9 57.4 29.1 569 268 B N > - 0 0 65 -74,-0.2 4,-2.3 -339,-0.0 5,-0.3 -0.903 57.3 -69.8-162.3 178.0 21.4 56.9 30.5 570 269 B L H > S+ 0 0 8 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.897 130.7 49.0 -50.5 -47.7 17.8 57.5 29.3 571 270 B P H > S+ 0 0 15 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.930 116.7 43.2 -59.5 -41.1 18.1 61.3 29.6 572 271 B Y H > S+ 0 0 38 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.728 110.3 54.8 -76.8 -22.8 21.4 61.3 27.7 573 272 B X H X S+ 0 0 2 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.889 110.4 48.2 -74.6 -38.8 20.1 58.8 25.1 574 273 B L H X S+ 0 0 3 -4,-2.3 4,-1.9 -5,-0.3 -2,-0.2 0.928 112.3 47.0 -64.7 -46.5 17.3 61.1 24.4 575 274 B S H <>S+ 0 0 1 -4,-2.1 5,-2.2 -5,-0.2 -1,-0.2 0.871 114.1 49.6 -65.6 -35.0 19.5 64.2 24.1 576 275 B G H ><5S+ 0 0 0 -4,-1.7 3,-1.4 1,-0.2 -2,-0.2 0.977 113.4 42.9 -67.1 -54.3 21.9 62.2 21.9 577 276 B A H 3<5S+ 0 0 3 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.787 119.0 45.3 -63.2 -28.2 19.2 60.9 19.5 578 277 B N T 3<5S- 0 0 30 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.154 108.0-118.9-106.4 21.5 17.4 64.2 19.4 579 278 B N T < 5 + 0 0 63 -3,-1.4 -3,-0.2 1,-0.2 -4,-0.1 0.857 65.6 135.0 43.6 55.5 20.5 66.5 18.9 580 279 B I < - 0 0 34 -5,-2.2 -1,-0.2 -115,-0.2 -2,-0.1 -0.977 64.6 -99.6-128.3 138.8 20.1 68.6 22.1 581 280 B P >> - 0 0 61 0, 0.0 4,-1.3 0, 0.0 3,-1.2 -0.331 32.4-127.2 -58.3 139.5 22.9 69.4 24.5 582 281 B Q H 3> S+ 0 0 33 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.793 106.6 61.2 -61.4 -29.9 22.8 67.1 27.4 583 282 B K H 3> S+ 0 0 146 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.802 102.5 55.9 -67.3 -25.0 22.8 69.8 30.0 584 283 B E H <> S+ 0 0 74 -3,-1.2 4,-1.1 2,-0.2 -2,-0.2 0.949 113.4 36.5 -69.8 -50.4 19.5 70.9 28.5 585 284 B V H >X S+ 0 0 2 -4,-1.3 4,-2.5 2,-0.2 3,-0.7 0.957 116.6 50.1 -68.5 -53.0 17.7 67.6 28.8 586 285 B X H 3X S+ 0 0 52 -4,-2.3 4,-0.9 1,-0.3 -1,-0.2 0.864 109.7 53.8 -55.1 -37.3 19.1 66.5 32.2 587 286 B D H 3< S+ 0 0 74 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.838 107.4 50.3 -69.0 -30.1 18.2 70.0 33.6 588 287 B W H << S+ 0 0 82 -4,-1.1 -2,-0.2 -3,-0.7 -1,-0.2 0.933 105.3 54.9 -70.4 -44.3 14.6 69.5 32.4 589 288 B V H < 0 0 54 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.784 360.0 360.0 -55.7 -24.0 14.5 66.1 34.1 590 289 B T < 0 0 136 -4,-0.9 -2,-0.3 -5,-0.3 -1,-0.2 0.535 360.0 360.0-120.7 360.0 15.5 68.3 37.0 591 ! 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 0.0 592 293 B Y 0 0 151 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 122.9 9.2 68.0 32.1 593 294 B S > - 0 0 43 1,-0.1 4,-1.9 0, 0.0 3,-0.3 -0.443 360.0 -99.5 -83.3 167.8 8.4 64.2 31.9 594 295 B F H > S+ 0 0 35 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.907 125.4 51.4 -58.3 -39.4 10.4 62.3 29.3 595 296 B N H > S+ 0 0 38 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.851 108.0 52.3 -65.9 -33.2 7.4 62.4 26.9 596 297 B S H > S+ 0 0 22 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.849 103.8 56.3 -70.8 -34.2 7.0 66.2 27.3 597 298 B I H < S+ 0 0 6 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.883 116.3 38.3 -63.4 -35.4 10.7 66.7 26.5 598 299 B I H >< S+ 0 0 30 -4,-1.4 3,-1.1 -5,-0.2 -2,-0.2 0.837 106.7 62.1 -84.1 -36.3 10.0 64.9 23.2 599 300 B R H 3< S+ 0 0 165 -4,-2.8 2,-0.5 1,-0.3 -2,-0.2 0.906 91.8 67.0 -56.9 -40.4 6.5 66.3 22.5 600 301 B A T 3< 0 0 65 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.1 0.167 360.0 360.0 -67.3 25.5 8.1 69.7 22.3 601 302 B L < 0 0 134 -3,-1.1 -2,-0.3 -2,-0.5 -1,-0.3 0.400 360.0 360.0-154.6 360.0 9.7 68.1 19.2