==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-SEP-03 1QZ3 . COMPND 2 MOLECULE: CARBOXYLESTERASE EST2; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS; . AUTHOR G.DE SIMONE,L.MANDRICH,V.MENCHISE,V.GIORDANO,F.FEBBRAIO, . 309 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 5.2 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 . 42 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 30.4 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 1 2 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 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 . 0 0 0 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 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 2 A P 0 0 114 0, 0.0 2,-0.4 0, 0.0 278,-0.0 0.000 360.0 360.0 360.0-149.4 80.9 47.8 16.4 2 3 A L - 0 0 30 247,-0.0 277,-0.2 248,-0.0 276,-0.1 -0.929 360.0 -97.7-119.7 138.8 82.0 50.7 18.6 3 4 A D > - 0 0 2 275,-2.9 4,-3.0 -2,-0.4 5,-0.2 -0.301 34.9-126.7 -53.6 133.3 82.6 54.3 17.6 4 5 A P H > S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.886 107.9 42.5 -48.6 -55.2 86.5 54.9 17.1 5 6 A V H > S+ 0 0 34 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.887 113.0 53.3 -66.1 -38.5 86.8 57.9 19.4 6 7 A I H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.958 107.7 53.0 -60.0 -45.0 84.5 56.2 22.0 7 8 A Q H X S+ 0 0 79 -4,-3.0 4,-2.0 1,-0.3 -2,-0.2 0.915 108.8 48.3 -54.4 -45.1 86.8 53.2 21.8 8 9 A Q H X S+ 0 0 121 -4,-2.1 4,-1.9 1,-0.2 -1,-0.3 0.849 108.7 55.1 -66.8 -30.9 89.8 55.5 22.5 9 10 A V H X S+ 0 0 27 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.942 108.9 46.3 -65.3 -47.9 87.9 57.1 25.4 10 11 A L H X S+ 0 0 3 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.853 109.7 55.3 -63.5 -35.1 87.3 53.7 27.0 11 12 A D H < S+ 0 0 86 -4,-2.0 4,-0.5 -5,-0.2 -1,-0.2 0.911 109.9 44.8 -63.1 -44.1 91.0 52.7 26.5 12 13 A Q H < S+ 0 0 96 -4,-1.9 4,-0.5 1,-0.2 3,-0.4 0.864 116.0 49.8 -66.9 -35.5 92.1 55.8 28.3 13 14 A L H >< S+ 0 0 50 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.873 107.2 50.9 -72.9 -39.1 89.5 55.1 31.0 14 15 A N T 3< S+ 0 0 100 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.524 96.9 70.9 -78.0 -4.6 90.4 51.5 31.5 15 16 A R T 3 S+ 0 0 184 -4,-0.5 -1,-0.2 -3,-0.4 -2,-0.2 0.767 87.5 83.2 -78.5 -27.9 94.1 52.4 32.0 16 17 A M S < S- 0 0 65 -3,-0.9 -3,-0.0 -4,-0.5 0, 0.0 -0.294 99.4 -79.2 -74.0 160.2 93.1 54.0 35.3 17 18 A P - 0 0 118 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.167 56.4 -92.2 -57.0 151.6 92.7 52.0 38.5 18 19 A A - 0 0 90 1,-0.1 -4,-0.0 -3,-0.1 -3,-0.0 -0.528 56.2-101.6 -65.3 127.6 89.5 50.0 39.0 19 20 A P - 0 0 77 0, 0.0 2,-0.6 0, 0.0 3,-0.1 -0.135 24.9-142.4 -50.7 149.7 87.2 52.4 40.8 20 21 A D >> + 0 0 91 1,-0.1 3,-1.7 -3,-0.1 4,-1.3 -0.744 24.8 173.6-116.1 78.5 86.8 51.7 44.6 21 22 A Y T 34 S+ 0 0 53 -2,-0.6 -1,-0.1 1,-0.3 0, 0.0 0.733 71.3 70.6 -61.0 -22.2 83.1 52.4 45.2 22 23 A K T 34 S+ 0 0 189 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.820 118.0 20.0 -64.8 -28.9 83.3 51.2 48.8 23 24 A H T <4 S+ 0 0 129 -3,-1.7 -2,-0.2 2,-0.1 -1,-0.2 0.407 92.9 117.4-120.4 -2.5 85.4 54.3 49.6 24 25 A L < - 0 0 20 -4,-1.3 2,-0.3 4,-0.1 3,-0.0 -0.480 48.4-157.4 -69.1 137.0 84.6 56.8 46.8 25 26 A S > - 0 0 42 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.763 28.4-111.0-112.2 162.8 82.9 59.9 48.0 26 27 A A H > S+ 0 0 5 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.899 118.8 50.4 -57.6 -43.7 80.8 62.4 46.1 27 28 A Q H > S+ 0 0 151 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.915 110.3 49.2 -61.1 -45.4 83.5 65.1 46.4 28 29 A Q H > S+ 0 0 103 1,-0.2 4,-1.5 2,-0.2 3,-0.5 0.945 113.7 46.5 -58.9 -49.0 86.1 62.8 45.0 29 30 A F H X S+ 0 0 14 -4,-2.6 4,-0.7 1,-0.2 -1,-0.2 0.818 104.9 59.0 -65.8 -33.7 83.9 61.7 42.1 30 31 A R H >< S+ 0 0 74 -4,-2.2 3,-0.6 1,-0.2 -1,-0.2 0.858 105.0 53.2 -64.1 -30.9 82.9 65.3 41.2 31 32 A S H >< S+ 0 0 75 -4,-1.4 3,-2.7 -3,-0.5 -2,-0.2 0.927 98.9 61.2 -67.1 -45.2 86.7 65.9 40.8 32 33 A Q H >< S+ 0 0 80 -4,-1.5 3,-1.9 1,-0.3 -1,-0.2 0.713 86.9 77.0 -55.8 -19.4 87.0 63.0 38.4 33 34 A Q G X< S+ 0 0 36 -4,-0.7 3,-1.5 -3,-0.6 -1,-0.3 0.715 76.9 73.2 -65.1 -18.7 84.5 64.8 36.2 34 35 A S G < S+ 0 0 103 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.579 78.1 80.3 -71.3 -7.0 87.4 67.1 35.1 35 36 A L G < + 0 0 86 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.731 64.9 104.6 -70.4 -24.0 88.6 64.1 33.1 36 37 A F S < S- 0 0 60 -3,-1.5 3,-0.1 -4,-0.2 250,-0.0 -0.433 80.5-114.6 -61.8 125.1 86.1 64.8 30.3 37 38 A P - 0 0 49 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.122 36.7 -86.0 -60.0 154.4 88.1 66.4 27.4 38 39 A P - 0 0 124 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.336 52.8-164.4 -60.0 144.3 87.5 70.0 26.3 39 40 A V - 0 0 35 -3,-0.1 2,-0.3 250,-0.0 249,-0.1 -0.892 24.5 -90.1-131.3 160.4 84.6 70.1 23.8 40 41 A K - 0 0 112 247,-0.5 2,-0.8 -2,-0.3 249,-0.1 -0.532 28.9-146.3 -75.7 134.4 83.3 72.7 21.3 41 42 A K - 0 0 96 -2,-0.3 54,-0.1 56,-0.1 -1,-0.1 -0.871 18.9-138.6 -99.3 106.4 80.8 75.2 22.6 42 43 A E - 0 0 18 -2,-0.8 2,-0.2 52,-0.3 59,-0.1 -0.341 27.2-105.1 -62.8 144.0 78.4 75.9 19.7 43 44 A P - 0 0 83 0, 0.0 24,-0.3 0, 0.0 2,-0.3 -0.480 38.7-178.6 -75.3 142.7 77.5 79.6 19.4 44 45 A V - 0 0 20 -2,-0.2 3,-0.1 22,-0.1 21,-0.1 -0.940 40.1-110.5-134.9 158.1 74.1 81.0 20.4 45 46 A A S S+ 0 0 31 20,-0.6 2,-0.3 -2,-0.3 -1,-0.1 0.883 96.1 0.3 -56.1 -41.0 72.6 84.5 20.4 46 47 A E E -A 65 0A 50 19,-2.1 19,-3.0 2,-0.0 2,-0.5 -0.987 49.5-162.1-158.2 145.1 72.7 84.7 24.1 47 48 A V E +A 64 0A 60 -2,-0.3 2,-0.4 17,-0.2 17,-0.2 -0.989 22.8 173.4-125.4 121.8 73.6 83.0 27.4 48 49 A R E -A 63 0A 106 15,-2.6 15,-4.0 -2,-0.5 2,-0.4 -0.981 14.6-159.9-132.5 143.6 72.1 84.2 30.6 49 50 A E E +A 62 0A 87 -2,-0.4 2,-0.3 13,-0.3 13,-0.2 -0.934 19.1 161.8-121.2 143.7 72.2 82.9 34.1 50 51 A F E -A 61 0A 37 11,-1.9 11,-1.6 -2,-0.4 2,-0.4 -0.982 34.2-103.8-155.0 165.8 69.7 83.8 36.9 51 52 A D E -A 60 0A 91 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.745 15.3-156.4 -97.8 140.5 68.5 82.6 40.2 52 53 A M E -A 59 0A 0 7,-2.3 7,-2.4 -2,-0.4 2,-1.0 -0.963 14.6-150.8-113.0 112.1 65.2 80.9 41.0 53 54 A D E +A 58 0A 116 -2,-0.6 5,-0.2 5,-0.2 3,-0.0 -0.762 26.5 171.7 -87.0 104.1 64.3 81.5 44.6 54 55 A L E > -A 57 0A 20 3,-3.1 3,-2.0 -2,-1.0 2,-0.1 -0.696 47.1 -76.5-108.8 161.0 62.2 78.5 45.6 55 56 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.407 121.1 5.1 -60.3 128.2 61.1 77.5 49.0 56 57 A G T 3 S+ 0 0 79 -2,-0.1 2,-0.3 -3,-0.0 -3,-0.0 0.236 131.8 34.1 86.2 -14.5 64.1 76.1 50.8 57 58 A R E < -A 54 0A 32 -3,-2.0 -3,-3.1 2,-0.0 2,-0.5 -0.980 61.9-130.1-170.6 155.9 66.5 76.9 48.0 58 59 A T E -A 53 0A 73 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.951 28.6-160.7-109.2 122.3 67.8 79.0 45.2 59 60 A L E -A 52 0A 3 -7,-2.4 -7,-2.3 -2,-0.5 2,-0.2 -0.887 13.3-131.6-106.5 134.8 68.5 77.1 42.0 60 61 A K E -AB 51 111A 98 51,-0.5 51,-2.9 -2,-0.4 2,-0.4 -0.515 22.3-166.0 -80.0 151.8 70.8 78.5 39.3 61 62 A V E -AB 50 110A 0 -11,-1.6 -11,-1.9 49,-0.2 2,-0.6 -0.998 12.5-155.4-141.3 133.7 69.6 78.4 35.7 62 63 A R E -AB 49 109A 23 47,-2.4 47,-3.2 -2,-0.4 2,-0.5 -0.950 14.9-159.4-113.1 116.8 71.5 79.0 32.5 63 64 A M E -AB 48 108A 9 -15,-4.0 -15,-2.6 -2,-0.6 2,-0.6 -0.830 3.0-163.7 -97.4 129.2 69.3 80.1 29.6 64 65 A Y E -AB 47 107A 0 43,-3.2 43,-2.1 -2,-0.5 -17,-0.2 -0.939 1.6-167.0-116.5 113.1 70.5 79.7 26.0 65 66 A R E -A 46 0A 69 -19,-3.0 -19,-2.1 -2,-0.6 -20,-0.6 -0.876 19.4-139.2-100.2 117.7 68.8 81.6 23.3 66 67 A P > - 0 0 0 0, 0.0 3,-0.6 0, 0.0 2,-0.2 -0.211 24.2 -98.2 -69.7 163.4 69.7 80.3 19.8 67 68 A E T 3 S+ 0 0 128 -24,-0.3 3,-0.1 1,-0.2 37,-0.0 -0.590 98.4 16.4 -83.8 144.5 70.4 82.6 16.9 68 69 A G T 3 S+ 0 0 63 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.802 86.1 123.9 68.6 32.6 67.7 83.3 14.3 69 70 A V < - 0 0 21 -3,-0.6 -1,-0.2 36,-0.0 4,-0.1 -0.993 48.8-144.1-125.3 127.7 64.6 82.1 16.2 70 71 A E - 0 0 154 -2,-0.5 -3,-0.0 2,-0.1 0, 0.0 -0.696 32.0 -71.3 -95.7 145.3 61.7 84.5 16.7 71 72 A P S S+ 0 0 61 0, 0.0 72,-0.1 0, 0.0 2,-0.1 -0.300 105.0 63.3 -73.9 158.2 59.5 84.8 19.7 72 73 A P S S- 0 0 76 0, 0.0 71,-0.3 0, 0.0 -2,-0.1 0.441 90.4-153.5 -64.4 133.1 57.3 83.5 21.2 73 74 A Y E -c 143 0A 26 69,-3.2 71,-2.7 68,-0.2 74,-0.2 -0.545 11.9-126.3 -86.2 147.4 60.1 81.0 21.5 74 75 A P E - 0 0 7 0, 0.0 32,-2.6 0, 0.0 2,-0.3 -0.563 38.4-154.6 -81.0 155.1 59.7 77.3 22.0 75 76 A A E -cd 148 106A 0 72,-3.0 74,-3.5 69,-0.3 2,-0.4 -0.923 23.1-153.7-137.1 162.7 61.7 76.1 25.1 76 77 A L E -cd 149 107A 0 30,-2.7 32,-3.1 -2,-0.3 2,-0.8 -0.973 10.2-154.1-134.6 114.9 63.4 73.2 26.7 77 78 A V E -cd 150 108A 0 72,-3.2 74,-1.9 -2,-0.4 2,-0.4 -0.846 29.7-160.3 -88.5 114.0 63.8 73.0 30.5 78 79 A Y E -cd 151 109A 0 30,-2.9 32,-2.7 -2,-0.8 2,-0.5 -0.816 18.8-162.1-106.7 142.1 66.9 70.7 30.6 79 80 A Y E -cd 152 110A 0 72,-2.0 74,-1.0 -2,-0.4 81,-0.1 -0.979 22.3-133.0-121.6 118.8 68.3 68.6 33.5 80 81 A H - 0 0 0 30,-0.5 4,-0.2 -2,-0.5 2,-0.1 -0.204 19.1-121.9 -68.1 158.8 71.9 67.5 33.3 81 82 A G + 0 0 0 74,-0.2 73,-0.2 75,-0.1 -1,-0.1 -0.246 53.5 125.4 -90.6-175.7 73.0 64.0 33.9 82 83 A G S >> S- 0 0 15 71,-0.1 4,-3.0 5,-0.1 3,-2.2 0.587 88.1 -79.0 132.1 31.3 75.5 62.6 36.5 83 84 A G T 34 S- 0 0 3 1,-0.3 134,-0.2 2,-0.2 133,-0.1 0.685 80.2 -73.2 56.6 22.8 73.8 60.0 38.6 84 85 A W T 34 S+ 0 0 10 2,-0.3 31,-3.0 -4,-0.2 -1,-0.3 0.556 134.1 71.3 69.5 9.3 72.0 62.6 40.7 85 86 A V T <4 S+ 0 0 0 -3,-2.2 -2,-0.2 29,-0.2 2,-0.2 0.733 94.1 30.3-122.3 -40.2 75.4 63.2 42.2 86 87 A V S < S+ 0 0 3 -4,-3.0 -2,-0.3 -57,-0.1 -1,-0.1 -0.560 78.1 64.9-117.2-178.9 77.8 64.9 39.8 87 88 A G - 0 0 11 -2,-0.2 2,-0.3 -57,-0.1 -5,-0.1 -0.102 44.4-176.2 90.3 166.4 77.5 67.4 36.9 88 89 A D > - 0 0 67 -7,-0.1 4,-1.1 -2,-0.1 -7,-0.1 -0.907 51.1 -55.3-171.8-161.2 76.4 71.0 36.9 89 90 A L T 4 S+ 0 0 6 -2,-0.3 20,-0.0 1,-0.2 22,-0.0 0.769 131.4 46.5 -70.2 -22.1 75.7 73.9 34.5 90 91 A E T >4 S+ 0 0 98 2,-0.2 3,-1.3 1,-0.1 -1,-0.2 0.877 102.6 59.8 -87.6 -40.0 79.2 73.7 33.0 91 92 A T T 34 S+ 0 0 42 1,-0.3 4,-0.2 2,-0.1 -2,-0.2 0.844 118.9 30.4 -58.6 -34.8 79.5 69.9 32.4 92 93 A H T 3X S+ 0 0 3 -4,-1.1 4,-2.7 1,-0.1 -1,-0.3 0.193 87.4 106.7-110.5 16.7 76.5 70.0 30.1 93 94 A D H <> S+ 0 0 1 -3,-1.3 4,-2.1 1,-0.2 5,-0.2 0.944 81.7 49.1 -59.4 -47.5 76.9 73.5 28.8 94 95 A P H > S+ 0 0 19 0, 0.0 4,-1.8 0, 0.0 -52,-0.3 0.881 111.1 51.6 -60.7 -35.6 78.2 72.2 25.4 95 96 A V H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.962 108.2 50.1 -65.1 -49.1 75.2 69.8 25.2 96 97 A C H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.863 106.9 56.0 -58.4 -35.5 72.7 72.6 25.9 97 98 A R H X S+ 0 0 39 -4,-2.1 4,-3.6 2,-0.2 5,-0.3 0.940 108.1 46.8 -63.5 -45.9 74.2 74.7 23.2 98 99 A V H X>S+ 0 0 0 -4,-1.8 4,-3.1 1,-0.2 5,-0.8 0.931 112.1 50.0 -61.8 -45.4 73.7 72.1 20.6 99 100 A L H X5S+ 0 0 0 -4,-2.3 4,-1.0 3,-0.2 6,-0.5 0.896 117.1 41.9 -60.3 -38.8 70.1 71.4 21.7 100 101 A A H X>S+ 0 0 0 -4,-2.4 4,-1.3 -5,-0.2 5,-0.8 0.953 118.6 44.2 -71.6 -51.1 69.4 75.2 21.5 101 102 A K H <5S+ 0 0 63 -4,-3.6 -2,-0.2 -5,-0.2 -3,-0.2 0.932 130.1 22.8 -61.6 -51.4 71.3 75.8 18.3 102 103 A D H <5S+ 0 0 30 -4,-3.1 -3,-0.2 -5,-0.3 -1,-0.2 0.748 122.5 56.1 -89.9 -23.3 70.0 72.9 16.3 103 104 A G H < - 0 0 28 -29,-0.1 4,-1.5 -2,-0.1 -29,-0.2 -0.671 21.9 -90.9-104.8 154.0 72.7 66.9 44.2 115 116 A A T 4 S+ 0 0 1 -31,-3.0 102,-0.2 -2,-0.3 4,-0.1 -0.594 95.7 36.3 -91.4 162.7 72.9 64.0 46.5 116 117 A P T 4 S+ 0 0 44 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 -1.000 124.1 48.2 -80.6 -5.2 74.1 62.9 48.9 117 118 A E T 4 S+ 0 0 111 1,-0.3 2,-0.4 -3,-0.1 -2,-0.2 0.843 130.9 25.8 -59.6 -32.9 73.9 66.5 50.3 118 119 A H S < S- 0 0 80 -4,-1.5 5,-0.3 3,-0.0 -1,-0.3 -0.842 91.0-158.4-134.8 95.1 70.3 66.4 49.1 119 120 A K > - 0 0 65 -3,-0.5 3,-2.5 -2,-0.4 99,-0.2 -0.022 39.8 -29.2 -66.3 171.4 68.9 62.9 48.9 120 121 A F T 3 S+ 0 0 11 97,-3.5 -1,-0.2 1,-0.3 109,-0.1 -0.337 123.2 23.1 -55.8 141.6 66.0 61.6 46.9 121 122 A P T 3> S+ 0 0 34 0, 0.0 4,-2.6 0, 0.0 -1,-0.3 -0.793 96.2 90.5-104.6 32.3 63.6 63.2 46.1 122 123 A A H <> S+ 0 0 10 -3,-2.5 4,-2.4 1,-0.2 5,-0.2 0.934 91.9 49.5 -49.6 -51.8 65.2 66.7 46.3 123 124 A A H > S+ 0 0 2 -5,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.920 110.7 51.2 -55.1 -44.9 66.4 66.6 42.6 124 125 A V H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.916 109.8 48.2 -59.4 -44.6 62.9 65.5 41.5 125 126 A E H X S+ 0 0 76 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.876 112.1 51.3 -65.1 -33.6 61.2 68.4 43.4 126 127 A D H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.899 107.0 52.3 -67.9 -43.4 63.8 70.7 41.9 127 128 A A H X S+ 0 0 0 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.927 116.4 39.7 -60.0 -45.9 63.1 69.5 38.4 128 129 A Y H X S+ 0 0 9 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.966 116.3 47.4 -69.5 -53.8 59.4 70.1 38.8 129 130 A D H X S+ 0 0 31 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.832 111.0 54.3 -58.5 -32.8 59.5 73.3 40.7 130 131 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.920 108.8 47.6 -66.7 -43.9 62.0 74.7 38.2 131 132 A L H X S+ 0 0 0 -4,-1.7 4,-2.9 -5,-0.2 5,-0.3 0.906 112.7 49.6 -63.6 -39.3 59.7 73.9 35.3 132 133 A Q H X S+ 0 0 76 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.935 110.6 49.8 -64.0 -47.2 56.8 75.6 37.2 133 134 A W H X S+ 0 0 33 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.894 115.3 42.9 -58.0 -45.3 58.9 78.6 37.9 134 135 A I H >< S+ 0 0 0 -4,-2.4 3,-0.5 2,-0.2 -2,-0.2 0.914 115.2 47.5 -70.4 -45.2 60.0 79.0 34.3 135 136 A A H >< S+ 0 0 20 -4,-2.9 3,-2.3 1,-0.2 4,-0.2 0.927 106.4 59.1 -63.0 -42.0 56.6 78.3 32.8 136 137 A E H 3< S+ 0 0 134 -4,-2.8 3,-0.3 1,-0.3 -1,-0.2 0.809 109.4 45.5 -54.5 -30.7 55.0 80.7 35.2 137 138 A R T S+ 0 0 9 -3,-2.3 5,-2.4 1,-0.2 3,-0.8 0.947 75.7 50.5 -50.4 -52.2 56.6 82.4 30.1 139 140 A A G >45S+ 0 0 82 -3,-0.3 3,-1.7 1,-0.3 -1,-0.2 0.919 107.2 52.4 -54.7 -48.3 55.8 86.0 29.3 140 141 A D G 345S+ 0 0 115 1,-0.3 -1,-0.3 -4,-0.1 -2,-0.2 0.768 114.9 42.6 -61.4 -24.5 59.0 87.3 30.9 141 142 A F G <<5S- 0 0 24 -4,-1.6 -1,-0.3 -3,-0.8 -68,-0.2 0.312 109.9-121.0-103.9 8.6 61.0 84.9 28.8 142 143 A H T < 5 + 0 0 115 -3,-1.7 -69,-3.2 -4,-0.4 2,-0.2 0.858 60.5 156.3 54.2 39.8 59.0 85.5 25.6 143 144 A L E < -c 73 0A 7 -5,-2.4 -1,-0.2 -71,-0.3 5,-0.1 -0.591 51.4-118.9 -95.9 156.2 58.2 81.8 25.5 144 145 A D E > - 0 0 40 -71,-2.7 3,-2.7 3,-0.2 -69,-0.3 -0.857 20.6-150.3 -94.7 109.2 55.3 80.1 23.8 145 146 A P E > S+ 0 0 80 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.778 96.2 54.9 -47.9 -33.3 53.4 78.4 26.8 146 147 A A E 3 S+ 0 0 69 1,-0.2 -2,-0.0 29,-0.1 29,-0.0 0.548 105.5 53.5 -80.7 -10.3 52.3 75.7 24.4 147 148 A R E < S+ 0 0 59 -3,-2.7 -72,-3.0 -74,-0.2 2,-0.6 -0.263 71.6 124.9-123.3 50.4 55.8 74.9 23.3 148 149 A I E < -c 75 0A 3 -3,-0.6 28,-2.3 26,-0.2 29,-0.5 -0.936 36.7-173.7-110.2 116.2 57.7 74.2 26.5 149 150 A A E -c 76 0A 0 -74,-3.5 -72,-3.2 -2,-0.6 2,-0.3 -0.674 15.4-143.7-107.0 162.2 59.5 70.8 26.6 150 151 A V E +ce 77 178A 0 27,-2.1 29,-2.5 -74,-0.2 2,-0.3 -0.904 31.2 150.6-120.5 150.4 61.4 69.0 29.4 151 152 A G E +ce 78 179A 0 -74,-1.9 -72,-2.0 -2,-0.3 2,-0.3 -0.981 10.8 159.1-169.6 168.9 64.4 66.9 28.8 152 153 A G E -ce 79 180A 0 27,-1.8 29,-2.6 -2,-0.3 2,-0.3 -0.944 35.3-100.7 175.3 168.7 67.7 65.6 30.1 153 154 A D E > S- e 0 181A 2 -74,-1.0 3,-3.4 -2,-0.3 29,-0.2 -0.870 77.2 -35.1-111.3 146.2 70.3 62.9 29.9 154 155 A S T >> S+ 0 0 10 27,-2.3 4,-2.1 -2,-0.3 30,-1.5 -0.187 143.1 9.8 46.1-118.8 70.7 59.8 32.2 155 156 A A H 3> S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 -1,-0.3 0.797 134.0 57.6 -56.0 -27.8 69.6 60.9 35.6 156 157 A G H <> S+ 0 0 0 -3,-3.4 4,-1.9 2,-0.2 -1,-0.3 0.827 102.9 50.6 -71.9 -33.1 68.5 64.1 33.9 157 158 A G H <> S+ 0 0 0 -3,-1.0 4,-2.6 24,-0.3 -2,-0.2 0.863 108.0 54.9 -71.4 -33.6 66.2 62.1 31.6 158 159 A N H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.947 107.8 48.3 -62.2 -47.3 64.8 60.5 34.7 159 160 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.854 111.2 50.5 -63.5 -34.3 64.1 63.9 36.2 160 161 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.936 112.0 46.6 -69.6 -44.7 62.4 65.0 33.0 161 162 A A H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.939 115.6 45.0 -62.6 -47.1 60.2 61.9 32.8 162 163 A V H X S+ 0 0 1 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.904 109.6 56.0 -64.7 -39.1 59.2 62.2 36.5 163 164 A T H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.880 105.2 53.6 -59.6 -36.4 58.6 65.9 36.1 164 165 A S H X S+ 0 0 2 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.945 108.7 48.1 -62.7 -47.2 56.1 65.1 33.3 165 166 A I H X S+ 0 0 2 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.928 112.5 48.8 -59.5 -45.4 54.2 62.7 35.6 166 167 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 6,-0.2 0.877 108.3 53.0 -64.7 -37.1 54.1 65.3 38.4 167 168 A A H <>S+ 0 0 6 -4,-2.4 5,-3.0 1,-0.2 4,-0.4 0.861 108.8 52.1 -65.0 -34.8 52.9 68.0 36.0 168 169 A K H ><5S+ 0 0 62 -4,-1.9 3,-0.9 3,-0.2 -2,-0.2 0.938 112.1 44.3 -65.5 -46.1 50.1 65.6 35.0 169 170 A E H 3<5S+ 0 0 98 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.885 116.1 46.9 -66.1 -37.5 49.1 65.0 38.6 170 171 A R T 3<5S- 0 0 113 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.348 115.1-110.3 -89.1 6.9 49.3 68.7 39.5 171 172 A G T < 5 - 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