==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-MAY-07 2Q0S . COMPND 2 MOLECULE: ARYL ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR I.I.MATHEWS,M.SOLTIS,M.SALDAJENO,G.GANSHAW,R.SALA,W.WEYLER, . 1720 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1233 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 224 13.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.5 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 . 8 0.5 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 . 125 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 203 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 571 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 8 3 11 0 0 8 0 0 14 0 0 0 8 0 8 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 16 0 8 0 16 0 8 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 . 16 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 8 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 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 2 A A 0 0 84 0, 0.0 44,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 153.4 31.6 83.5 41.8 2 3 A K E -a 45 0A 86 42,-2.2 44,-2.6 81,-0.1 2,-0.5 -0.612 360.0-135.4 -77.6 141.6 29.0 81.2 43.2 3 4 A R E -a 46 0A 12 -2,-0.3 81,-2.6 42,-0.2 82,-1.6 -0.904 18.2-169.4-114.3 123.8 29.8 77.6 42.4 4 5 A I E -ab 47 85A 0 42,-2.9 44,-2.8 -2,-0.5 2,-0.5 -0.966 6.4-158.3-118.5 114.6 27.1 75.2 41.2 5 6 A L E -ab 48 86A 0 80,-2.6 82,-2.6 -2,-0.5 2,-0.8 -0.848 3.4-157.1 -96.5 125.3 27.8 71.4 41.0 6 7 A C E -ab 49 87A 0 42,-3.0 44,-2.6 -2,-0.5 2,-0.6 -0.886 13.5-173.5-104.3 101.0 25.5 69.4 38.6 7 8 A F E +ab 50 88A 0 80,-2.9 82,-1.9 -2,-0.8 2,-0.3 -0.881 30.6 101.4 -99.7 123.7 25.6 65.8 39.8 8 9 A G E -ab 51 89A 0 42,-2.4 44,-2.1 -2,-0.6 82,-0.2 -0.848 58.9 -84.8-168.8-156.8 23.8 63.3 37.6 9 10 A D S >> S- 0 0 0 80,-0.6 4,-2.6 42,-0.3 3,-1.2 -0.045 75.8 -46.7-117.6-151.7 23.8 60.7 34.9 10 11 A X H 3>>S+ 0 0 25 42,-0.4 5,-2.2 1,-0.3 4,-2.2 0.755 132.8 62.2 -61.0 -24.3 23.9 60.7 31.1 11 12 A L H 345S+ 0 0 4 2,-0.2 -1,-0.3 3,-0.2 22,-0.3 0.774 110.9 39.2 -73.6 -24.8 21.2 63.3 31.1 12 13 A T H <45S+ 0 0 1 -3,-1.2 22,-0.3 77,-0.2 -2,-0.2 0.820 113.8 54.1 -85.9 -41.0 23.6 65.6 33.0 13 14 A W H <5S- 0 0 2 -4,-2.6 -2,-0.2 37,-0.1 -3,-0.2 0.898 115.7-115.0 -58.4 -42.9 26.6 64.5 30.9 14 15 A G T <5 - 0 0 1 -4,-2.2 13,-2.8 -5,-0.2 2,-0.3 0.822 35.2-165.3 105.5 48.8 24.8 65.3 27.7 15 16 A W B < -E 26 0B 3 -5,-2.2 180,-0.4 11,-0.2 11,-0.2 -0.468 17.3-133.5 -67.7 128.2 24.3 62.0 25.9 16 17 A V - 0 0 39 9,-2.2 9,-0.2 -2,-0.3 2,-0.1 -0.694 24.8-125.0 -84.6 116.3 23.3 62.6 22.2 17 18 A P - 0 0 20 0, 0.0 2,-0.3 0, 0.0 173,-0.2 -0.420 33.0-174.6 -64.2 138.9 20.3 60.2 21.5 18 19 A V > - 0 0 34 3,-0.3 3,-1.7 -2,-0.1 176,-0.1 -0.974 33.4-128.7-135.4 147.2 20.9 57.9 18.5 19 20 A E T 3 S+ 0 0 134 -2,-0.3 -1,-0.1 1,-0.3 3,-0.0 0.829 109.0 57.8 -62.8 -30.5 18.7 55.4 16.7 20 21 A D T 3 S- 0 0 82 1,-0.1 2,-1.8 3,-0.1 -1,-0.3 0.407 105.8-129.6 -90.7 13.7 21.2 52.7 17.0 21 22 A G < + 0 0 0 -3,-1.7 -3,-0.3 1449,-0.0 -1,-0.1 -0.411 66.2 50.0 88.9 -66.0 21.2 53.1 20.8 22 23 A A S S+ 0 0 6 -2,-1.8 2,-0.1 1447,-0.3 1616,-0.1 -0.954 72.1 45.7-159.0 158.8 25.0 53.3 21.4 23 24 A P + 0 0 50 0, 0.0 1615,-0.3 0, 0.0 2,-0.2 0.579 68.3 149.0 -83.2 171.0 27.7 54.4 21.1 24 25 A T B -f 1638 0C 0 1613,-2.3 1615,-1.7 -2,-0.1 1616,-0.3 -0.750 35.7-114.3-146.0-170.3 27.4 58.1 20.9 25 26 A E - 0 0 79 -2,-0.2 -9,-2.2 1613,-0.2 2,-0.3 -0.715 34.0 -92.5-125.9 179.4 29.0 61.4 21.7 26 27 A R B -E 15 0B 15 -2,-0.2 -11,-0.2 -11,-0.2 -12,-0.1 -0.757 40.0-107.3 -95.7 142.0 28.4 64.3 24.1 27 28 A F - 0 0 19 -13,-2.8 -1,-0.1 -2,-0.3 5,-0.1 -0.315 52.4 -87.5 -59.0 150.1 26.4 67.4 23.2 28 29 A A >> - 0 0 43 1,-0.1 4,-2.4 2,-0.1 3,-2.1 -0.147 40.7-105.6 -59.4 156.0 28.7 70.5 22.7 29 30 A P T 34 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.765 121.2 46.5 -59.7 -26.7 29.5 72.5 25.8 30 31 A D T 34 S+ 0 0 125 5,-0.1 -2,-0.1 1,-0.1 9,-0.0 0.413 115.3 47.8 -91.0 -1.2 27.2 75.3 24.8 31 32 A V T <4 S+ 0 0 31 -3,-2.1 5,-0.1 4,-0.0 -1,-0.1 0.770 87.2 86.9-107.9 -44.0 24.3 72.9 23.9 32 33 A R S >X S- 0 0 7 -4,-2.4 4,-1.9 1,-0.1 3,-1.4 -0.306 90.2-113.1 -57.0 147.8 24.1 70.5 26.9 33 34 A W H 3> S+ 0 0 1 1,-0.3 4,-3.2 -22,-0.3 5,-0.2 0.795 115.7 60.8 -63.1 -30.0 21.9 71.9 29.6 34 35 A T H 3> S+ 0 0 0 -22,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.862 108.8 45.9 -64.7 -32.7 24.7 72.4 32.1 35 36 A G H <> S+ 0 0 11 -3,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.882 111.6 50.4 -73.5 -39.2 26.3 74.8 29.5 36 37 A V H X S+ 0 0 14 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.934 109.7 52.3 -61.8 -44.0 22.9 76.5 28.9 37 38 A L H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 5,-0.2 0.930 109.2 49.2 -56.1 -48.8 22.7 76.9 32.7 38 39 A A H X S+ 0 0 37 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.897 112.7 47.1 -55.8 -46.8 26.1 78.5 32.8 39 40 A Q H < S+ 0 0 131 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.929 113.6 48.1 -63.4 -45.0 25.3 80.9 30.0 40 41 A Q H < S+ 0 0 64 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.921 113.3 46.5 -66.0 -44.9 22.0 81.9 31.6 41 42 A L H < S- 0 0 15 -4,-2.8 3,-0.3 -5,-0.3 -1,-0.2 0.852 106.3-143.9 -63.5 -36.6 23.4 82.4 35.0 42 43 A G >< - 0 0 28 -4,-1.9 3,-1.6 -5,-0.2 -1,-0.1 -0.202 33.2 -50.6 90.0 178.5 26.3 84.4 33.7 43 44 A A T 3 S+ 0 0 107 1,-0.3 -1,-0.2 -4,-0.1 -4,-0.1 0.441 120.2 72.9 -80.9 4.0 30.0 84.8 34.6 44 45 A D T 3 S+ 0 0 126 -3,-0.3 -42,-2.2 -43,-0.1 2,-0.3 0.307 97.3 63.0 -92.2 8.7 29.4 85.4 38.3 45 46 A F E < -a 2 0A 45 -3,-1.6 2,-0.4 -44,-0.3 -42,-0.2 -0.955 69.6-154.5-125.4 151.4 28.6 81.7 38.5 46 47 A E E -a 3 0A 66 -44,-2.6 -42,-2.9 -2,-0.3 2,-0.4 -0.997 10.6-153.8-125.4 123.3 30.8 78.7 37.8 47 48 A V E -a 4 0A 29 -2,-0.4 2,-0.5 -44,-0.2 -42,-0.2 -0.850 2.5-157.9-101.3 129.0 29.1 75.4 36.8 48 49 A I E -a 5 0A 16 -44,-2.8 -42,-3.0 -2,-0.4 2,-0.7 -0.960 11.7-143.8-109.6 120.3 30.8 72.1 37.5 49 50 A E E +a 6 0A 28 -2,-0.5 -42,-0.1 -44,-0.2 -44,-0.1 -0.814 29.9 161.3 -92.7 114.4 29.7 69.2 35.3 50 51 A E E +a 7 0A 0 -44,-2.6 -42,-2.4 -2,-0.7 2,-0.5 -0.527 19.5 143.3-131.2 60.2 29.6 65.8 37.1 51 52 A G E -a 8 0A 0 1540,-0.3 2,-0.5 -44,-0.2 -42,-0.3 -0.914 25.6-172.3-104.1 123.4 27.4 63.7 34.9 52 53 A L > - 0 0 0 -44,-2.1 3,-2.0 -2,-0.5 -42,-0.4 -0.968 28.1-119.4-116.9 117.0 28.3 60.0 34.6 53 54 A S T 3 S+ 0 0 3 -2,-0.5 1584,-0.0 -44,-0.4 1537,-0.0 -0.265 95.8 13.0 -59.4 141.0 26.3 58.0 32.1 54 55 A A T 3 S+ 0 0 5 1,-0.2 -1,-0.2 1582,-0.0 -45,-0.1 0.365 88.8 154.8 72.5 3.3 24.4 55.1 33.6 55 56 A R < - 0 0 0 -3,-2.0 38,-0.5 -47,-0.1 36,-0.4 -0.345 26.9-156.4 -63.8 139.2 24.9 56.3 37.2 56 57 A T B -g 68 0D 0 11,-2.8 13,-1.7 3,-0.3 14,-0.1 -0.590 27.6-107.8-102.6 169.0 22.4 55.3 39.8 57 58 A T S S- 0 0 0 -2,-0.2 13,-1.5 12,-0.2 -1,-0.1 0.990 95.5 -31.6 -60.3 -62.2 21.5 56.9 43.1 58 59 A N S S+ 0 0 27 11,-0.2 2,-0.5 10,-0.1 10,-0.1 0.060 104.8 108.8-155.7 32.8 23.1 54.4 45.4 59 60 A I - 0 0 52 8,-0.2 -3,-0.3 0, 0.0 10,-0.2 -0.960 63.9-121.9-122.8 130.4 23.0 50.9 43.9 60 61 A D - 0 0 111 -2,-0.5 -2,-0.1 8,-0.1 6,-0.0 -0.420 21.2-138.5 -64.6 137.7 25.9 49.0 42.5 61 62 A D B > -H 64 0E 9 3,-0.6 3,-1.5 -2,-0.2 6,-0.2 -0.862 5.6-145.7 -96.9 124.2 25.4 48.0 38.8 62 63 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.709 97.1 53.0 -66.1 -16.1 26.6 44.4 38.3 63 64 A T T 3 S+ 0 0 48 1,-0.3 -3,-0.0 -3,-0.0 -2,-0.0 0.529 119.2 23.1 -90.6 -10.4 27.9 45.3 34.9 64 65 A D B X -H 61 0E 20 -3,-1.5 3,-1.0 1,-0.1 -3,-0.6 -0.842 57.5-153.2-163.0 117.5 30.1 48.3 35.8 65 66 A P T 3 S+ 0 0 130 0, 0.0 3,-0.4 0, 0.0 1522,-0.1 0.492 88.1 70.5 -75.1 -2.6 31.7 49.3 39.1 66 67 A R T 3 S+ 0 0 55 1,-0.2 -11,-0.1 1520,-0.1 6,-0.1 0.519 78.1 79.8 -87.0 -4.9 31.7 53.0 38.3 67 68 A L < + 0 0 3 -3,-1.0 -11,-2.8 -6,-0.2 2,-0.8 0.367 52.6 106.7-102.9 -0.2 28.0 53.7 38.5 68 69 A N B >> -g 56 0D 17 -3,-0.4 4,-0.8 -13,-0.2 3,-0.6 -0.706 49.5-162.8 -82.7 109.1 27.0 54.0 42.2 69 70 A G H >> S+ 0 0 0 -13,-1.7 4,-2.4 -2,-0.8 3,-1.1 0.909 86.6 53.0 -59.8 -43.6 26.4 57.7 42.8 70 71 A A H 34 S+ 0 0 13 -13,-1.5 -1,-0.2 1,-0.3 -12,-0.1 0.724 101.8 59.9 -66.8 -23.3 26.6 57.6 46.6 71 72 A S H <4 S+ 0 0 85 -3,-0.6 -1,-0.3 1,-0.1 4,-0.2 0.774 117.4 31.8 -69.9 -26.8 30.0 55.8 46.4 72 73 A Y H S+ 0 0 35 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.941 113.1 45.7 -58.8 -40.7 31.3 62.5 49.1 75 76 A S H > S+ 0 0 11 -3,-0.3 4,-1.7 -4,-0.2 -2,-0.2 0.888 113.6 51.1 -64.9 -36.5 34.7 62.5 47.4 76 77 A C H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.926 108.7 49.8 -66.5 -45.4 33.3 64.8 44.7 77 78 A L H X S+ 0 0 2 -4,-3.0 4,-1.1 1,-0.2 3,-0.3 0.939 111.8 47.8 -59.1 -48.5 31.9 67.3 47.1 78 79 A A H < S+ 0 0 8 -4,-2.2 1487,-0.3 1,-0.2 46,-0.3 0.823 110.1 54.4 -66.3 -28.9 35.2 67.5 49.0 79 80 A T H < S+ 0 0 0 -4,-1.7 1484,-0.3 -5,-0.2 -1,-0.2 0.851 113.2 41.8 -62.9 -41.5 37.1 67.9 45.7 80 81 A H H < S+ 0 0 7 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.459 85.8 160.5-101.7 -2.2 35.0 70.9 44.6 81 82 A L < + 0 0 1 -4,-1.1 2,-0.1 -3,-0.2 49,-0.1 -0.343 48.6 67.4 -55.6 142.9 34.6 73.0 47.7 82 83 A P S S+ 0 0 34 0, 0.0 2,-0.4 0, 0.0 48,-0.1 0.418 75.9 160.4 -78.5 141.9 33.8 75.8 47.9 83 84 A L - 0 0 5 46,-0.4 -79,-0.2 -2,-0.1 3,-0.1 -0.987 31.4-173.5-131.6 143.8 30.3 75.1 46.7 84 85 A D S S+ 0 0 53 -81,-2.6 48,-2.3 -2,-0.4 2,-0.3 0.768 74.9 7.0 -99.7 -34.8 27.0 77.0 46.9 85 86 A L E -bc 4 132A 0 -82,-1.6 -80,-2.6 46,-0.3 2,-0.5 -0.987 53.0-154.9-153.5 139.7 24.5 74.6 45.4 86 87 A V E -bc 5 133A 0 46,-2.3 48,-2.6 -2,-0.3 2,-0.5 -0.987 11.9-158.1-114.5 120.4 24.4 70.9 44.3 87 88 A I E -bc 6 134A 2 -82,-2.6 -80,-2.9 -2,-0.5 2,-0.6 -0.898 10.8-165.9 -93.7 119.9 21.8 70.0 41.7 88 89 A I E +bc 7 135A 0 46,-2.8 48,-2.7 -2,-0.5 2,-0.6 -0.944 15.1 171.2-114.1 113.5 21.1 66.3 41.8 89 90 A M E +bc 8 136A 1 -82,-1.9 -80,-0.6 -2,-0.6 2,-0.3 -0.922 29.6 127.9-118.7 100.3 19.2 64.8 38.9 90 91 A L + 0 0 0 46,-0.7 -34,-0.1 -2,-0.6 20,-0.1 -0.953 19.6 85.8-146.4 165.5 19.3 61.0 39.2 91 92 A G > + 0 0 0 -36,-0.4 4,-0.9 -2,-0.3 -1,-0.1 0.011 61.5 99.1 128.6 -26.0 16.9 58.0 39.3 92 93 A T T >4 S+ 0 0 1 1,-0.2 3,-1.1 2,-0.2 4,-0.1 0.929 88.9 45.8 -56.1 -48.0 16.4 57.2 35.6 93 94 A N G >4 S+ 0 0 0 -38,-0.5 3,-2.0 1,-0.3 -1,-0.2 0.865 103.5 63.6 -67.1 -33.6 19.0 54.4 35.7 94 95 A D G 34 S+ 0 0 0 1,-0.3 7,-0.5 -39,-0.2 -1,-0.3 0.736 93.5 65.0 -59.5 -23.9 17.5 53.0 39.0 95 96 A T G << S+ 0 0 0 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.468 73.2 120.7 -81.1 -2.8 14.3 52.3 37.0 96 97 A K S X> S- 0 0 5 -3,-2.0 3,-1.6 -4,-0.1 4,-0.5 -0.350 75.2-118.0 -60.3 142.4 16.1 49.7 34.8 97 98 A A G >4 S+ 0 0 24 55,-2.4 3,-1.4 1,-0.3 -1,-0.1 0.829 107.0 62.6 -56.2 -37.6 14.4 46.3 35.2 98 99 A Y G 34 S+ 0 0 22 54,-0.4 -1,-0.3 1,-0.3 55,-0.1 0.742 95.1 60.3 -65.1 -20.6 17.4 44.5 36.6 99 100 A F G <4 S- 0 0 25 -3,-1.6 -1,-0.3 -6,-0.2 -2,-0.2 0.672 87.6-151.1 -79.1 -20.3 17.5 46.7 39.7 100 101 A R << + 0 0 129 -3,-1.4 2,-0.4 -4,-0.5 -3,-0.1 0.849 38.6 157.9 53.2 38.8 14.0 45.6 40.8 101 102 A R - 0 0 32 -7,-0.5 -1,-0.2 -5,-0.4 -2,-0.1 -0.757 35.6-143.7 -99.9 141.3 13.5 49.0 42.5 102 103 A T > - 0 0 56 -2,-0.4 4,-1.8 1,-0.1 5,-0.2 -0.531 35.8-103.5 -85.7 163.5 10.3 50.7 43.5 103 104 A P H > S+ 0 0 27 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.892 124.9 54.9 -55.4 -35.8 10.0 54.5 43.3 104 105 A L H > S+ 0 0 19 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.935 104.8 51.9 -62.1 -45.8 10.3 54.5 47.1 105 106 A D H > S+ 0 0 20 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.899 111.5 48.0 -55.1 -39.3 13.6 52.6 46.9 106 107 A I H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.920 109.2 51.8 -72.8 -42.2 14.9 55.2 44.5 107 108 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.885 107.8 54.0 -58.6 -38.2 13.7 58.1 46.7 108 109 A L H X S+ 0 0 12 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.884 107.4 50.1 -65.6 -36.5 15.6 56.5 49.5 109 110 A G H X S+ 0 0 0 -4,-1.7 4,-1.6 1,-0.2 3,-0.3 0.932 109.7 50.6 -61.9 -45.0 18.8 56.4 47.4 110 111 A M H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.881 104.6 58.8 -57.0 -41.5 18.2 60.1 46.6 111 112 A S H X S+ 0 0 12 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.874 101.9 53.8 -58.8 -38.3 17.9 60.7 50.4 112 113 A V H X S+ 0 0 20 -4,-1.5 4,-2.2 -3,-0.3 -1,-0.2 0.941 110.3 46.8 -60.9 -45.8 21.4 59.3 50.9 113 114 A L H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.912 110.1 52.5 -63.5 -43.0 22.8 61.7 48.3 114 115 A V H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.938 110.3 48.9 -57.2 -48.7 20.9 64.7 49.9 115 116 A T H X S+ 0 0 63 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.881 106.4 56.0 -60.0 -39.6 22.4 63.8 53.3 116 117 A Q H < S+ 0 0 36 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.913 111.1 44.7 -60.6 -39.3 25.9 63.6 51.8 117 118 A V H >< S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.945 113.1 50.2 -66.0 -47.7 25.4 67.2 50.5 118 119 A L H 3< S+ 0 0 76 -4,-2.8 3,-0.3 1,-0.3 -2,-0.2 0.766 113.7 44.7 -67.0 -24.3 24.0 68.4 53.8 119 120 A T T 3< S+ 0 0 99 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.170 86.3 97.9-102.5 14.3 26.8 66.9 55.9 120 121 A S X + 0 0 10 -3,-1.6 3,-1.5 11,-0.2 -1,-0.2 0.452 45.1 134.3 -88.4 0.7 29.7 68.1 53.6 121 122 A A T 3 S+ 0 0 60 -3,-0.3 9,-0.1 1,-0.2 7,-0.0 -0.209 72.6 14.8 -53.5 142.1 30.7 71.2 55.5 122 123 A G T 3> S- 0 0 17 6,-2.5 4,-1.9 2,-0.1 -1,-0.2 -0.037 81.5-161.7 86.6 -29.0 34.5 71.6 55.9 123 124 A G T <4 - 0 0 16 -3,-1.5 2,-0.7 2,-0.1 -45,-0.1 -0.268 65.1 -18.3 56.0-135.1 35.5 68.9 53.4 124 125 A V T 4 S- 0 0 14 -46,-0.3 -1,-0.1 1,-0.1 1441,-0.1 -0.917 134.2 -24.3-104.5 105.7 39.1 68.0 54.1 125 126 A G T 4 S+ 0 0 23 -2,-0.7 1411,-2.5 1,-0.2 2,-0.2 0.678 105.2 119.7 75.5 19.6 40.7 70.7 56.3 126 127 A T B < -i 1536 0F 17 -4,-1.9 -1,-0.2 1409,-0.3 1411,-0.2 -0.686 63.6-139.0-119.7 169.1 38.6 73.7 55.4 127 128 A T + 0 0 92 1409,-1.1 1410,-0.1 -2,-0.2 -4,-0.1 0.184 61.6 129.8 -99.1 6.5 36.3 76.2 56.9 128 129 A Y - 0 0 44 1408,-0.2 -6,-2.5 -6,-0.2 -5,-0.1 -0.340 54.4-121.0 -76.0 152.3 33.8 76.1 54.0 129 130 A P - 0 0 84 0, 0.0 -46,-0.4 0, 0.0 -1,-0.1 -0.313 30.7 -93.7 -80.7 166.1 30.1 75.6 54.5 130 131 A A - 0 0 36 -12,-0.2 -12,-0.1 -9,-0.1 -13,-0.1 -0.568 43.6-123.3 -69.0 138.8 27.9 72.9 53.1 131 132 A P - 0 0 5 0, 0.0 -46,-0.3 0, 0.0 -11,-0.2 -0.360 26.2-105.1 -70.8 162.9 26.2 73.8 49.9 132 133 A K E -c 85 0A 109 -48,-2.3 -46,-2.3 -2,-0.1 2,-0.4 -0.414 34.6-134.0 -72.3 168.9 22.5 73.8 49.5 133 134 A V E -c 86 0A 1 -48,-0.2 2,-0.5 -2,-0.1 -46,-0.2 -0.990 12.2-160.5-132.8 138.8 20.9 70.9 47.5 134 135 A L E -c 87 0A 0 -48,-2.6 -46,-2.8 -2,-0.4 2,-0.5 -0.980 14.6-149.6-117.1 118.3 18.3 70.9 44.8 135 136 A V E -cd 88 178A 0 42,-2.6 44,-2.4 -2,-0.5 2,-0.5 -0.749 16.1-168.4 -89.1 126.8 16.6 67.6 44.2 136 137 A V E -cd 89 179A 0 -48,-2.7 -46,-0.7 -2,-0.5 44,-0.2 -0.956 15.1-148.8-123.8 120.1 15.5 67.1 40.6 137 138 A S E - 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m 0 396G 0 42,-1.4 44,-2.3 -2,-0.5 45,-0.6 -0.726 27.3-124.4 -80.8 134.7 61.3 25.6 40.5 354 139 B P - 0 0 2 0, 0.0 44,-0.2 0, 0.0 26,-0.1 -0.341 34.2 -91.0 -72.0 162.2 62.2 28.4 38.0 355 140 B P - 0 0 2 0, 0.0 47,-0.1 0, 0.0 22,-0.1 -0.337 54.4 -86.4 -68.5 154.9 65.8 29.3 37.3 356 141 B P - 0 0 54 0, 0.0 47,-0.7 0, 0.0 17,-0.1 -0.282 47.6-109.6 -57.2 144.9 67.4 32.0 39.5 357 142 B L - 0 0 6 15,-0.3 52,-0.2 16,-0.3 51,-0.1 -0.248 32.3-145.7 -68.1 164.8 66.9 35.5 38.3 358 143 B A - 0 0 20 50,-2.8 15,-0.1 1,-0.1 -1,-0.1 -0.719 37.0 -58.8-127.7 173.1 69.9 37.5 36.9 359 144 B P - 0 0 100 0, 0.0 -1,-0.1 0, 0.0 50,-0.0 -0.340 52.8-145.4 -58.5 140.7 71.0 41.2 37.0 360 145 B M - 0 0 21 1,-0.1 48,-0.2 48,-0.1 47,-0.1 -0.928 14.5-165.0-116.3 117.4 68.4 43.4 35.4 361 146 B P + 0 0 63 0, 0.0 -1,-0.1 0, 0.0 46,-0.1 0.749 66.0 90.7 -72.3 -21.5 69.4 46.5 33.4 362 147 B H S > S- 0 0 15 45,-0.3 4,-2.7 1,-0.2 5,-0.2 -0.605 72.9-141.0 -82.8 125.6 66.0 48.2 33.3 363 148 B P H > S+ 0 0 66 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.806 100.3 50.5 -53.2 -32.9 65.5 50.5 36.3 364 149 B W H > S+ 0 0 12 1317,-0.3 4,-2.7 2,-0.2 5,-0.2 0.923 110.9 47.2 -75.5 -42.3 61.8 49.5 36.8 365 150 B F H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.916 110.3 54.6 -59.7 -39.8 62.6 45.8 36.8 366 151 B Q H < S+ 0 0 101 -4,-2.7 4,-0.2 1,-0.2 -2,-0.2 0.939 111.9 45.0 -57.1 -46.2 65.5 46.5 39.2 367 152 B L H >< S+ 0 0 39 -4,-1.9 3,-1.3 -5,-0.2 -54,-0.2 0.961 114.9 43.9 -62.4 -51.6 63.0 48.2 41.6 368 153 B I H 3< S+ 0 0 6 -4,-2.7 -55,-2.5 1,-0.3 -54,-0.4 0.800 118.0 45.0 -73.5 -20.8 60.2 45.7 41.5 369 154 B F T >X S+ 0 0 5 -4,-2.0 3,-3.1 -57,-0.3 4,-0.6 0.242 74.6 144.6-104.0 12.2 62.5 42.7 41.8 370 155 B E T <4 S+ 0 0 141 -3,-1.3 -3,-0.1 1,-0.3 -4,-0.0 -0.326 80.5 11.1 -54.1 130.1 64.7 44.0 44.6 371 156 B G T 3> S+ 0 0 41 -59,-0.1 4,-1.6 -58,-0.0 -1,-0.3 0.258 103.1 106.5 83.2 -10.7 65.6 41.0 46.8 372 157 B G H <> + 0 0 0 -3,-3.1 4,-3.1 2,-0.2 -15,-0.3 0.873 67.8 57.8 -74.7 -38.3 64.2 38.7 44.2 373 158 B E H X S+ 0 0 92 -4,-0.6 4,-1.6 1,-0.2 -16,-0.3 0.964 109.3 47.6 -56.6 -46.9 67.4 37.2 42.8 374 159 B Q H > S+ 0 0 120 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.913 112.7 48.2 -62.6 -40.7 68.3 36.0 46.3 375 160 B K H >< S+ 0 0 44 -4,-1.6 3,-1.5 1,-0.2 4,-0.5 0.912 106.8 55.9 -66.8 -40.8 64.9 34.5 46.9 376 161 B T H >< S+ 0 0 2 -4,-3.1 3,-1.0 1,-0.3 4,-0.5 0.824 97.8 63.8 -61.4 -28.7 64.8 32.7 43.5 377 162 B T H 3< S+ 0 0 59 -4,-1.6 4,-0.3 1,-0.2 -1,-0.3 0.737 104.1 49.1 -63.5 -21.3 68.1 31.0 44.5 378 163 B E T S+ 0 0 0 -3,-1.0 4,-2.6 -4,-0.5 5,-0.3 0.865 83.3 55.2 -69.4 -35.3 63.3 28.0 45.4 380 165 B A H > S+ 0 0 25 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.935 111.6 46.5 -60.8 -42.7 64.8 24.7 44.3 381 166 B R H > S+ 0 0 131 -4,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.955 116.9 40.7 -63.0 -50.3 65.6 23.8 47.9 382 167 B V H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.887 116.2 49.0 -72.5 -36.3 62.2 24.7 49.3 383 168 B Y H X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.2 5,-0.2 0.881 110.3 52.7 -65.3 -39.4 60.2 23.2 46.4 384 169 B S H X S+ 0 0 56 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.913 110.3 47.7 -61.5 -40.7 62.2 20.0 46.7 385 170 B A H X S+ 0 0 6 -4,-2.0 4,-2.3 2,-0.2 411,-0.3 0.928 113.8 47.1 -65.7 -46.0 61.4 19.8 50.4 386 171 B L H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.938 112.1 49.1 -61.1 -48.5 57.8 20.4 49.7 387 172 B A H X>S+ 0 0 1 -4,-2.9 5,-2.1 1,-0.2 4,-0.7 0.909 110.4 51.6 -60.2 -40.8 57.6 17.9 46.9 388 173 B S H ><5S+ 0 0 61 -4,-2.3 3,-0.8 -5,-0.2 -1,-0.2 0.945 111.7 46.6 -60.3 -47.9 59.3 15.3 49.0 389 174 B F H 3<5S+ 0 0 16 -4,-2.3 281,-0.3 1,-0.2 -2,-0.2 0.895 116.0 44.5 -59.1 -45.1 56.8 15.9 51.9 390 175 B M H 3<5S- 0 0 43 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.441 109.4-125.0 -82.3 -4.5 53.8 15.7 49.5 391 176 B K T <<5 + 0 0 94 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.886 66.2 127.3 59.7 47.0 55.2 12.7 47.7 392 177 B V < - 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