==== 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 HYDROLASE 11-JUL-06 2HM7 . COMPND 2 MOLECULE: CARBOXYLESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS; . AUTHOR V.MENCHISE,V.ALTERIO,G.DE SIMONE . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 4.9 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 0.3 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 . 22 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 1 0 0 0 3 0 1 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 1 1 1 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 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 3 A L 0 0 138 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 139.4 -10.3 44.6 -9.3 2 4 A D > - 0 0 93 1,-0.1 4,-2.4 2,-0.1 5,-0.3 -0.288 360.0-114.8 -54.5 137.7 -6.9 45.8 -8.3 3 5 A P H > S+ 0 0 82 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.912 111.3 39.5 -40.5 -70.8 -4.3 43.2 -9.3 4 6 A V H > S+ 0 0 84 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.853 114.1 56.4 -51.8 -41.0 -3.0 42.1 -5.9 5 7 A I H > S+ 0 0 77 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.949 103.0 52.2 -58.3 -52.2 -6.5 42.2 -4.4 6 8 A Q H X S+ 0 0 87 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.886 113.0 47.9 -51.7 -40.6 -8.0 39.8 -6.9 7 9 A Q H X S+ 0 0 84 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.946 111.9 46.2 -67.2 -50.5 -5.3 37.4 -6.0 8 10 A V H X S+ 0 0 22 -4,-2.7 4,-4.0 1,-0.2 5,-0.3 0.889 108.0 58.5 -61.9 -39.5 -5.6 37.7 -2.2 9 11 A L H X S+ 0 0 71 -4,-3.0 4,-3.5 2,-0.2 -1,-0.2 0.935 109.1 42.8 -56.0 -50.2 -9.4 37.3 -2.4 10 12 A D H X S+ 0 0 118 -4,-1.6 4,-0.8 -5,-0.2 -1,-0.2 0.865 117.4 48.9 -63.9 -35.2 -9.2 33.9 -4.2 11 13 A Q H < S+ 0 0 25 -4,-1.9 4,-0.3 2,-0.2 -2,-0.2 0.900 118.9 37.8 -69.7 -42.4 -6.4 33.1 -1.7 12 14 A L H < S+ 0 0 38 -4,-4.0 3,-0.5 1,-0.2 -2,-0.2 0.794 117.3 51.2 -78.5 -30.7 -8.5 34.2 1.3 13 15 A N H < S+ 0 0 107 -4,-3.5 -1,-0.2 -5,-0.3 -2,-0.2 0.589 80.2 99.6 -82.0 -11.8 -11.7 32.9 -0.2 14 16 A R S < S+ 0 0 99 -4,-0.8 -1,-0.2 -5,-0.2 -2,-0.1 0.876 79.1 57.0 -39.8 -50.4 -10.1 29.5 -0.8 15 17 A M S S- 0 0 53 -3,-0.5 26,-0.0 -4,-0.3 0, 0.0 -0.605 94.7-115.1 -86.7 146.3 -11.8 28.2 2.4 16 18 A P - 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.074 44.1 -74.2 -66.9-174.9 -15.6 28.4 2.7 17 19 A A - 0 0 74 1,-0.1 -4,-0.0 -4,-0.0 2,-0.0 -0.702 50.4-114.5 -86.4 132.0 -17.4 30.5 5.3 18 20 A P - 0 0 40 0, 0.0 2,-2.6 0, 0.0 5,-0.1 -0.365 43.1 -90.5 -64.4 144.0 -17.3 29.2 8.9 19 21 A D > - 0 0 99 1,-0.2 3,-2.2 3,-0.1 -2,-0.0 -0.293 52.1-173.9 -55.9 79.8 -20.7 28.1 10.2 20 22 A Y G > S+ 0 0 146 -2,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.790 72.8 69.4 -50.0 -35.9 -21.3 31.6 11.5 21 23 A K G 3 S+ 0 0 186 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.748 113.1 29.6 -58.9 -22.6 -24.5 30.6 13.3 22 24 A H G < S+ 0 0 154 -3,-2.2 2,-0.5 2,-0.1 -1,-0.3 -0.197 92.0 122.0-130.8 42.8 -22.5 28.6 15.7 23 25 A L < - 0 0 45 -3,-1.6 2,-0.1 -5,-0.1 -3,-0.0 -0.923 49.5-143.4-111.9 126.5 -19.2 30.4 15.9 24 26 A S > - 0 0 52 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.483 20.2-121.7 -84.0 157.7 -17.8 31.8 19.1 25 27 A A H > S+ 0 0 59 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.879 112.6 54.7 -64.5 -39.5 -15.9 35.1 19.3 26 28 A Q H > S+ 0 0 153 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.877 110.5 46.5 -62.8 -37.7 -12.8 33.4 20.8 27 29 A Q H > S+ 0 0 86 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.916 111.9 49.8 -70.7 -44.5 -12.7 31.1 17.8 28 30 A F H X S+ 0 0 78 -4,-2.3 4,-3.0 1,-0.2 3,-0.3 0.926 111.2 50.1 -59.8 -45.2 -13.2 33.8 15.3 29 31 A R H < S+ 0 0 179 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.882 110.0 50.1 -61.7 -39.7 -10.4 35.8 16.8 30 32 A S H < S+ 0 0 47 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.768 123.3 30.8 -71.4 -24.8 -8.0 32.9 16.8 31 33 A Q H < S+ 0 0 39 -4,-1.6 9,-0.4 -3,-0.3 -2,-0.2 0.647 83.0 125.3-108.7 -17.4 -8.7 32.2 13.1 32 34 A Q < - 0 0 43 -4,-3.0 6,-0.1 -5,-0.2 3,-0.1 -0.156 36.2-170.2 -50.8 129.5 -9.5 35.5 11.5 33 35 A S + 0 0 13 1,-0.1 -1,-0.1 4,-0.1 -4,-0.1 -0.038 59.7 99.3-109.2 26.6 -7.3 36.3 8.5 34 36 A L S S+ 0 0 102 1,-0.2 -1,-0.1 3,-0.2 5,-0.1 0.933 74.7 47.7 -82.7 -50.8 -8.5 39.9 8.2 35 37 A F S S+ 0 0 158 1,-0.4 -1,-0.2 -3,-0.1 -3,-0.0 -0.867 121.8 26.3-142.4 110.8 -5.7 41.9 9.9 36 38 A P S S- 0 0 96 0, 0.0 2,-2.7 0, 0.0 -1,-0.4 0.488 103.9-128.3 -64.9 152.5 -3.0 41.1 9.0 37 39 A P + 0 0 72 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.302 66.5 127.4 -70.9 56.6 -4.6 39.9 5.6 38 40 A V - 0 0 22 -2,-2.7 249,-0.2 -6,-0.1 2,-0.1 -0.977 61.6-118.4-121.6 125.0 -3.0 36.5 5.9 39 41 A K - 0 0 18 -2,-0.5 2,-0.7 247,-0.4 -7,-0.1 -0.347 17.6-151.9 -65.6 133.7 -5.0 33.3 5.7 40 42 A K - 0 0 26 -9,-0.4 -7,-0.1 -2,-0.1 -1,-0.1 -0.905 16.3-139.9-109.4 105.1 -5.1 30.9 8.7 41 43 A E - 0 0 13 -2,-0.7 2,-0.1 52,-0.3 59,-0.1 -0.308 24.9-107.7 -62.9 143.0 -5.6 27.3 7.6 42 44 A P + 0 0 35 0, 0.0 2,-0.3 0, 0.0 24,-0.3 -0.440 38.0 179.8 -74.9 144.4 -8.0 25.3 9.8 43 45 A V - 0 0 18 22,-0.1 3,-0.1 -2,-0.1 53,-0.0 -0.875 39.3-111.2-134.4 167.4 -6.6 22.5 12.0 44 46 A A S S+ 0 0 44 20,-1.3 2,-0.3 -2,-0.3 -1,-0.1 0.880 94.1 2.0 -70.4 -35.4 -8.4 20.2 14.4 45 47 A E E -A 64 0A 46 19,-1.9 19,-2.9 2,-0.0 2,-0.4 -0.991 50.4-164.9-158.6 143.4 -6.9 21.8 17.5 46 48 A V E -A 63 0A 60 -2,-0.3 2,-0.4 17,-0.2 17,-0.2 -0.983 17.5-178.1-130.5 118.0 -4.7 24.6 18.8 47 49 A R E -A 62 0A 92 15,-2.5 15,-3.6 -2,-0.4 2,-0.4 -0.939 10.2-163.8-118.6 141.5 -3.4 24.5 22.4 48 50 A E E +A 61 0A 95 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.984 25.0 147.4-123.4 132.0 -1.3 27.0 24.1 49 51 A F E -A 60 0A 46 11,-1.9 11,-2.0 -2,-0.4 2,-0.3 -0.950 42.3 -94.7-154.0 170.2 0.5 26.1 27.4 50 52 A D E -A 59 0A 99 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.666 17.9-150.3 -97.0 150.4 3.7 26.9 29.3 51 53 A M E -A 58 0A 0 7,-2.2 7,-2.5 -2,-0.3 2,-0.8 -0.924 14.3-151.7-119.5 100.6 6.9 25.0 29.3 52 54 A D E +A 57 0A 117 -2,-0.6 5,-0.2 5,-0.2 -2,-0.0 -0.652 25.9 168.9 -78.1 109.7 8.6 25.3 32.7 53 55 A L E > -A 56 0A 22 3,-2.7 3,-1.4 -2,-0.8 2,-0.2 -0.748 48.1 -72.5-115.9 163.8 12.3 25.0 32.2 54 56 A P T 3 S- 0 0 107 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.383 119.5 -0.1 -60.3 120.7 15.2 25.7 34.5 55 57 A G T 3 S+ 0 0 88 -2,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.172 132.2 36.0 89.0 -19.6 15.5 29.4 34.9 56 58 A R E < -A 53 0A 31 -3,-1.4 -3,-2.7 -5,-0.0 2,-0.4 -0.997 64.6-129.5-162.3 161.8 12.6 30.3 32.6 57 59 A T E -A 52 0A 76 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.960 22.6-157.9-116.8 132.1 9.2 29.4 31.2 58 60 A L E -A 51 0A 5 -7,-2.5 -7,-2.2 -2,-0.4 2,-0.1 -0.924 14.4-130.5-114.4 133.5 8.5 29.3 27.5 59 61 A K E -A 50 0A 102 51,-0.5 51,-2.4 -2,-0.4 2,-0.3 -0.498 28.3-168.6 -75.5 150.4 5.1 29.7 25.9 60 62 A V E -AB 49 109A 0 -11,-2.0 -11,-1.9 49,-0.2 2,-0.5 -0.987 14.9-156.8-140.5 148.3 4.2 27.0 23.4 61 63 A R E -AB 48 108A 26 47,-1.9 47,-3.0 -2,-0.3 2,-0.5 -0.985 11.9-158.3-130.0 120.9 1.4 26.6 20.8 62 64 A M E -AB 47 107A 4 -15,-3.6 -15,-2.5 -2,-0.5 2,-0.5 -0.863 2.3-163.3-104.4 132.5 0.5 23.1 19.6 63 65 A Y E -AB 46 106A 0 43,-3.1 43,-2.3 -2,-0.5 -17,-0.2 -0.948 2.0-168.8-117.1 115.5 -1.3 22.5 16.3 64 66 A R E -A 45 0A 65 -19,-2.9 -19,-1.9 -2,-0.5 -20,-1.3 -0.912 20.3-134.7-105.1 122.1 -3.0 19.1 15.7 65 67 A P > - 0 0 0 0, 0.0 3,-0.8 0, 0.0 -22,-0.1 -0.348 20.3-108.3 -73.9 153.9 -4.1 18.6 12.1 66 68 A E T 3 S+ 0 0 114 -24,-0.3 3,-0.1 1,-0.2 37,-0.0 -0.464 96.4 22.8 -78.4 152.3 -7.5 17.2 11.2 67 69 A G T 3 S+ 0 0 86 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.454 90.3 119.3 75.1 0.6 -7.8 13.6 9.8 68 70 A V < - 0 0 17 -3,-0.8 -1,-0.2 36,-0.0 4,-0.1 -0.791 48.6-150.5-100.6 145.6 -4.5 12.3 11.3 69 71 A E - 0 0 152 -2,-0.3 -3,-0.0 2,-0.1 0, 0.0 -0.853 30.8 -59.1-116.4 151.2 -4.5 9.4 13.7 70 72 A P S S+ 0 0 62 0, 0.0 2,-0.1 0, 0.0 72,-0.1 -0.305 105.2 58.4 -70.2 152.9 -2.1 8.5 16.6 71 73 A P S S- 0 0 75 0, 0.0 71,-0.3 0, 0.0 -2,-0.1 0.474 87.7-152.4 -68.9 139.4 0.7 7.9 17.1 72 74 A Y E -c 142 0A 21 69,-2.8 71,-2.8 68,-0.2 74,-0.2 -0.621 9.7-133.5 -88.1 137.6 1.2 11.4 15.5 73 75 A P E - 0 0 11 0, 0.0 32,-2.4 0, 0.0 2,-0.3 -0.544 36.9-158.1 -77.8 160.0 4.4 12.4 13.7 74 76 A A E -cd 147 105A 0 72,-3.0 74,-3.0 69,-0.3 2,-0.4 -0.944 23.8-153.2-141.8 164.9 5.5 15.8 15.0 75 77 A L E -cd 148 106A 0 30,-2.5 32,-2.9 -2,-0.3 2,-0.8 -0.980 10.9-151.3-138.3 120.9 7.5 18.9 14.3 76 78 A V E -cd 149 107A 0 72,-2.9 74,-1.9 -2,-0.4 2,-0.4 -0.859 29.5-158.9 -92.2 114.5 9.0 21.2 16.9 77 79 A Y E -cd 150 108A 0 30,-3.1 32,-2.6 -2,-0.8 2,-0.5 -0.810 19.4-165.1-106.6 139.6 9.1 24.5 15.2 78 80 A Y E -cd 151 109A 0 72,-1.9 74,-1.0 -2,-0.4 81,-0.2 -0.978 25.7-130.5-121.2 116.7 11.2 27.7 15.9 79 81 A H - 0 0 0 30,-0.5 9,-0.1 -2,-0.5 2,-0.1 -0.115 17.1-118.8 -64.3 160.9 9.9 30.9 14.2 80 82 A G + 0 0 0 74,-0.2 73,-0.2 75,-0.1 -1,-0.1 -0.171 55.9 125.5 -87.6-172.1 12.1 33.2 12.2 81 83 A G S >> S- 0 0 17 71,-0.1 4,-2.9 5,-0.1 3,-1.7 0.545 85.5 -87.3 129.6 19.1 12.7 36.9 13.0 82 84 A S T 34 S- 0 0 16 1,-0.3 134,-0.1 2,-0.2 -2,-0.1 0.792 74.8 -72.7 53.7 36.0 16.5 37.2 13.2 83 85 A W T 34 S+ 0 0 6 2,-0.2 31,-2.9 1,-0.1 -1,-0.3 0.446 134.0 70.5 62.6 -0.1 16.7 36.2 16.8 84 86 A V T <4 S+ 0 0 22 -3,-1.7 2,-0.2 29,-0.2 -2,-0.2 0.718 97.7 24.8-115.7 -33.8 15.2 39.7 17.6 85 87 A V S < S+ 0 0 83 -4,-2.9 -2,-0.2 2,-0.0 -1,-0.1 -0.686 75.4 71.1-127.0-178.0 11.6 39.7 16.5 86 88 A G - 0 0 14 -2,-0.2 2,-0.2 -4,-0.1 -5,-0.1 0.090 41.2-172.8 90.2 154.3 8.7 37.3 15.9 87 89 A D > - 0 0 68 23,-0.0 4,-1.1 -2,-0.0 -7,-0.1 -0.816 49.9 -63.1-158.1-164.3 6.5 35.3 18.3 88 90 A L T 4 S+ 0 0 8 -2,-0.2 4,-0.3 1,-0.2 20,-0.0 0.842 129.5 50.2 -66.2 -31.8 3.8 32.7 18.3 89 91 A E T >4 S+ 0 0 98 2,-0.2 3,-1.1 1,-0.2 -1,-0.2 0.915 102.8 57.3 -73.5 -43.9 1.4 35.0 16.5 90 92 A T T 34 S+ 0 0 60 1,-0.3 4,-0.2 2,-0.1 -1,-0.2 0.850 118.4 32.9 -57.3 -34.7 3.6 36.1 13.7 91 93 A H T 3X S+ 0 0 8 -4,-1.1 4,-2.5 1,-0.2 -1,-0.3 0.316 85.7 105.2-106.9 10.6 4.2 32.5 12.6 92 94 A D H <> S+ 0 0 2 -3,-1.1 4,-1.9 -4,-0.3 5,-0.2 0.910 82.2 50.3 -54.6 -46.5 0.8 31.0 13.5 93 95 A P H > S+ 0 0 15 0, 0.0 4,-1.6 0, 0.0 -52,-0.3 0.893 110.6 50.2 -60.5 -39.9 -0.3 30.9 9.8 94 96 A V H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.929 109.6 49.3 -64.3 -46.7 2.9 29.1 8.9 95 97 A C H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.844 107.7 55.8 -63.0 -33.3 2.5 26.5 11.6 96 98 A R H X S+ 0 0 11 -4,-1.9 4,-2.6 -5,-0.2 5,-0.2 0.884 108.5 47.1 -66.6 -38.8 -1.0 25.9 10.5 97 99 A V H X>S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 5,-0.6 0.910 112.9 48.6 -68.5 -43.1 0.1 25.1 7.0 98 100 A L H X5S+ 0 0 0 -4,-2.2 4,-1.0 3,-0.2 6,-0.4 0.883 116.0 43.8 -65.3 -37.4 2.8 22.8 8.1 99 101 A A H X>S+ 0 0 0 -4,-2.3 4,-1.2 -5,-0.2 5,-1.1 0.971 118.8 42.3 -70.9 -53.6 0.5 20.9 10.5 100 102 A K H <5S+ 0 0 66 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.945 128.7 26.6 -58.1 -56.4 -2.4 20.7 8.0 101 103 A D H <5S+ 0 0 18 -4,-2.5 -1,-0.2 -5,-0.2 -3,-0.2 0.705 122.0 53.4 -84.7 -21.0 -0.5 19.8 4.8 102 104 A G H < - 0 0 36 -2,-0.1 4,-1.8 -29,-0.1 -29,-0.2 -0.704 22.5 -88.3-105.2 151.7 14.8 37.0 22.0 114 116 A A T 4 S+ 0 0 1 -31,-2.9 102,-0.2 -2,-0.3 4,-0.1 -0.533 94.8 30.1 -90.6 162.8 17.9 39.2 21.9 115 117 A P T 4 S+ 0 0 51 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 -0.995 124.7 50.4 -81.8 -4.9 19.2 41.6 22.9 116 118 A E T 4 S+ 0 0 140 1,-0.3 2,-0.5 -32,-0.1 -2,-0.3 0.901 129.2 25.6 -55.3 -40.2 17.3 41.1 26.1 117 119 A H S < S- 0 0 85 -4,-1.8 -1,-0.3 3,-0.0 5,-0.3 -0.889 91.1-154.7-128.8 98.9 18.6 37.5 26.0 118 120 A K > - 0 0 65 -2,-0.5 3,-2.2 -3,-0.4 99,-0.2 -0.216 38.4 -39.1 -71.3 161.2 21.8 37.2 24.1 119 121 A F T 3 S+ 0 0 5 97,-3.1 -1,-0.2 1,-0.3 109,-0.0 -0.219 121.9 31.2 -49.3 143.0 23.2 34.2 22.3 120 122 A P T 3> S+ 0 0 45 0, 0.0 4,-2.5 0, 0.0 -1,-0.3 -0.815 96.3 88.6 -96.9 29.4 23.1 31.3 23.3 121 123 A A H <> S+ 0 0 9 -3,-2.2 4,-2.5 1,-0.2 -9,-0.2 0.927 92.8 47.0 -50.3 -52.0 19.8 31.8 25.1 122 124 A A H > S+ 0 0 2 -5,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.877 111.3 52.3 -57.8 -40.9 17.7 30.9 22.0 123 125 A V H > S+ 0 0 3 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.905 109.9 47.7 -63.6 -43.5 19.9 27.9 21.3 124 126 A E H X S+ 0 0 94 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.911 112.6 50.0 -64.3 -42.1 19.4 26.6 24.9 125 127 A D H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 5,-0.3 0.922 108.6 52.7 -60.9 -46.0 15.6 27.2 24.6 126 128 A A H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.938 115.5 39.1 -57.7 -50.2 15.4 25.3 21.3 127 129 A Y H X S+ 0 0 4 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.957 116.9 48.5 -66.7 -50.6 17.1 22.2 22.6 128 130 A D H X S+ 0 0 25 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.867 110.9 52.1 -59.1 -35.7 15.5 22.2 26.0 129 131 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 -5,-0.3 -1,-0.2 0.930 109.9 48.8 -66.2 -44.2 12.1 22.7 24.3 130 132 A L H X S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.3 -2,-0.2 0.953 113.4 47.5 -58.0 -49.4 12.7 19.7 22.1 131 133 A Q H X S+ 0 0 61 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.898 110.5 51.2 -58.3 -45.6 13.8 17.6 25.1 132 134 A W H X S+ 0 0 32 -4,-2.7 4,-0.8 2,-0.2 -1,-0.2 0.914 114.2 43.7 -59.4 -46.7 10.7 18.7 27.1 133 135 A I H >< S+ 0 0 0 -4,-2.4 3,-0.7 1,-0.2 -2,-0.2 0.924 112.8 50.9 -66.8 -45.7 8.3 17.7 24.3 134 136 A A H >< S+ 0 0 22 -4,-2.9 3,-1.5 1,-0.3 -2,-0.2 0.879 106.6 55.0 -60.4 -39.0 10.1 14.5 23.5 135 137 A E H 3< S+ 0 0 125 -4,-2.4 -1,-0.3 1,-0.3 3,-0.2 0.769 112.8 45.3 -63.5 -25.9 10.0 13.4 27.2 136 138 A R T S+ 0 0 7 -3,-1.5 5,-2.8 1,-0.2 3,-1.1 0.904 76.3 51.1 -49.2 -48.3 5.6 12.2 23.7 138 140 A A G >45S+ 0 0 79 1,-0.3 3,-1.8 -3,-0.2 -1,-0.2 0.898 100.6 63.1 -57.9 -42.8 2.8 10.1 25.3 139 141 A D G 345S+ 0 0 109 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.2 0.781 115.8 31.5 -52.3 -30.3 1.2 13.3 26.7 140 142 A F G <<5S- 0 0 16 -3,-1.1 -1,-0.3 -4,-1.0 -2,-0.2 0.221 111.8-116.4-113.8 11.4 0.6 14.4 23.1 141 143 A H T < 5 + 0 0 110 -3,-1.8 -69,-2.8 -4,-0.2 -3,-0.2 0.859 59.9 162.2 54.4 40.6 0.2 10.9 21.6 142 144 A L E < -c 72 0A 8 -5,-2.8 -1,-0.2 -71,-0.3 5,-0.1 -0.543 47.0-118.1 -90.3 155.1 3.3 11.4 19.5 143 145 A D E > - 0 0 38 -71,-2.8 3,-2.4 3,-0.2 -69,-0.3 -0.844 21.0-150.6 -92.5 111.0 5.4 8.8 17.8 144 146 A P E > S+ 0 0 80 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.717 95.0 55.6 -52.9 -26.6 8.8 9.1 19.4 145 147 A A E 3 S+ 0 0 71 1,-0.2 29,-0.0 29,-0.1 -2,-0.0 0.455 106.5 51.6 -88.2 -2.4 10.5 7.8 16.2 146 148 A R E < S+ 0 0 62 -3,-2.4 -72,-3.0 -74,-0.2 2,-0.6 -0.261 72.0 125.5-130.1 48.5 8.8 10.6 14.1 147 149 A I E < -c 74 0A 3 -3,-0.5 28,-2.3 26,-0.2 29,-0.4 -0.939 35.9-178.1-109.0 117.9 9.6 13.8 15.9 148 150 A A E -c 75 0A 0 -74,-3.0 -72,-2.9 -2,-0.6 2,-0.3 -0.656 17.5-141.2-111.6 168.3 11.3 16.4 13.7 149 151 A V E +ce 76 177A 0 27,-2.0 29,-2.6 -74,-0.2 2,-0.3 -0.898 30.2 149.1-124.3 156.4 12.7 19.9 14.2 150 152 A G E +ce 77 178A 0 -74,-1.9 -72,-1.9 -2,-0.3 2,-0.3 -0.982 11.3 166.0-173.9 171.0 12.4 22.8 11.9 151 153 A G E -ce 78 179A 0 27,-1.9 29,-2.4 -2,-0.3 2,-0.4 -0.957 32.9-102.4 177.4 169.7 12.2 26.6 11.5 152 154 A D E > S- e 0 180A 5 -74,-1.0 3,-2.7 -2,-0.3 29,-0.2 -0.921 77.6 -34.0-115.4 139.5 12.5 29.5 9.1 153 155 A S T >> S+ 0 0 11 27,-2.6 4,-1.9 -2,-0.4 30,-1.5 -0.303 142.8 9.4 56.8-122.6 15.5 31.9 8.9 154 156 A A H 3> S+ 0 0 1 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.845 133.9 57.0 -54.6 -32.6 16.9 32.2 12.5 155 157 A G H <> S+ 0 0 0 -3,-2.7 4,-2.3 2,-0.2 -1,-0.3 0.848 102.4 52.5 -67.2 -35.1 14.5 29.4 13.4 156 158 A G H <> S+ 0 0 0 -3,-0.8 4,-2.3 24,-0.3 -1,-0.2 0.855 107.2 54.1 -67.5 -34.1 16.1 27.2 10.8 157 159 A N H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.954 108.9 47.8 -62.7 -48.6 19.4 28.0 12.4 158 160 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.881 110.8 50.7 -60.4 -41.1 18.0 26.9 15.8 159 161 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.925 111.5 48.5 -63.3 -44.2 16.6 23.6 14.4 160 162 A A H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.900 114.1 45.3 -63.1 -42.0 20.0 22.9 12.7 161 163 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.909 108.4 57.0 -69.0 -41.7 21.9 23.6 15.9 162 164 A T H X S+ 0 0 0 -4,-2.7 4,-3.1 1,-0.2 5,-0.2 0.890 103.2 55.1 -55.7 -41.0 19.5 21.6 18.1 163 165 A S H X S+ 0 0 2 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.907 110.1 45.3 -59.9 -42.7 20.1 18.5 15.9 164 166 A I H X S+ 0 0 0 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.938 113.7 48.7 -67.2 -46.3 23.8 18.8 16.6 165 167 A L H X S+ 0 0 19 -4,-2.8 4,-2.6 1,-0.2 6,-0.3 0.911 109.6 52.9 -59.0 -42.7 23.3 19.4 20.3 166 168 A A H <>S+ 0 0 7 -4,-3.1 5,-1.3 -5,-0.2 4,-0.4 0.833 109.5 50.2 -61.7 -33.0 20.9 16.4 20.4 167 169 A K H ><5S+ 0 0 69 -4,-1.5 3,-1.1 -5,-0.2 -2,-0.2 0.960 113.3 43.7 -70.2 -50.3 23.7 14.3 18.7 168 170 A E H 3<5S+ 0 0 101 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.844 115.3 48.9 -63.4 -35.9 26.4 15.4 21.2 169 171 A R T 3<5S- 0 0 140 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.453 115.7-111.3 -85.6 -0.7 24.1 15.0 24.2 170 172 A G T < 5 - 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