==== 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 18-OCT-02 1J00 . COMPND 2 MOLECULE: THIOESTERASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.-C.LO,J.-F.SHAW,Y.-C.LIAW . 177 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9046.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 14 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 1 1 0 0 1 0 0 0 1 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 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 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 117 0, 0.0 34,-0.1 0, 0.0 33,-0.0 0.000 360.0 360.0 360.0 135.0 24.1 11.9 43.5 2 2 A D - 0 0 75 1,-0.1 34,-2.9 61,-0.1 2,-0.4 -0.235 360.0-130.3 -68.1 161.5 20.5 11.9 44.8 3 3 A T E -a 36 0A 26 59,-0.2 61,-1.8 32,-0.2 62,-1.5 -0.964 12.9-160.7-125.5 131.2 18.4 15.1 44.5 4 4 A L E -ab 37 65A 0 32,-3.3 34,-2.5 -2,-0.4 2,-0.5 -0.927 17.2-153.9-104.0 119.2 16.4 17.0 47.0 5 5 A L E -ab 38 66A 0 60,-3.0 62,-3.2 -2,-0.6 2,-0.7 -0.828 1.2-155.6 -96.4 127.5 13.8 19.3 45.3 6 6 A I E -ab 39 67A 0 32,-2.8 34,-1.7 -2,-0.5 2,-0.8 -0.901 9.2-173.8-105.2 112.7 12.7 22.3 47.3 7 7 A L E +ab 40 68A 0 60,-3.0 62,-2.7 -2,-0.7 2,-0.2 -0.877 37.3 114.9-105.0 101.5 9.3 23.6 46.2 8 8 A G E -ab 41 69A 0 -2,-0.8 34,-1.8 32,-0.5 62,-0.2 -0.796 54.2-112.0-150.6-168.4 8.7 26.8 48.1 9 9 A D S >> S- 0 0 0 60,-0.8 4,-2.8 32,-0.3 3,-1.9 -0.166 70.1 -44.5-114.0-151.4 8.2 30.6 48.2 10 10 A X H 3> S+ 0 0 65 32,-0.4 4,-2.5 1,-0.3 33,-0.2 0.762 126.1 68.4 -54.9 -29.8 10.3 33.5 49.5 11 11 A L H 34 S+ 0 0 4 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.823 118.4 24.0 -61.8 -25.9 11.1 31.7 52.8 12 12 A S H <4 S+ 0 0 0 -3,-1.9 -2,-0.2 57,-0.2 -1,-0.2 0.736 125.7 48.7-106.2 -31.9 13.2 29.4 50.7 13 13 A A H < S- 0 0 13 -4,-2.8 9,-0.2 1,-0.1 -3,-0.2 0.748 113.1-116.2 -79.5 -22.5 14.0 31.5 47.6 14 14 A G < - 0 0 8 -4,-2.5 2,-0.5 -5,-0.3 29,-0.2 0.174 18.3-111.9 94.5 140.9 15.0 34.4 49.8 15 15 A Y S S- 0 0 48 143,-0.4 3,-0.1 1,-0.2 -1,-0.1 -0.940 92.2 -8.9-112.7 118.7 13.3 37.8 50.1 16 16 A R S S+ 0 0 180 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.834 121.0 85.1 67.8 29.4 15.2 40.8 48.8 17 17 A M S S- 0 0 25 -3,-0.2 -1,-0.3 -4,-0.1 2,-0.1 -0.954 86.6 -92.0-151.7 162.7 18.4 38.8 48.3 18 18 A S >> - 0 0 66 -2,-0.3 3,-1.4 1,-0.1 4,-0.8 -0.386 35.5-114.8 -75.7 157.8 19.8 36.5 45.6 19 19 A A G >4 S+ 0 0 57 1,-0.3 3,-0.9 2,-0.2 6,-0.5 0.852 115.8 65.4 -62.7 -30.2 19.1 32.8 45.7 20 20 A S G 34 S+ 0 0 92 1,-0.3 -1,-0.3 5,-0.1 -6,-0.1 0.740 102.9 47.2 -62.5 -23.4 22.8 32.3 46.2 21 21 A A G <4 S+ 0 0 28 -3,-1.4 -1,-0.3 4,-0.1 -2,-0.2 0.627 94.0 98.5 -91.4 -14.8 22.5 34.0 49.6 22 22 A A S XX S- 0 0 0 -3,-0.9 3,-1.5 -4,-0.8 4,-1.1 -0.388 88.4-106.4 -75.1 153.4 19.4 32.0 50.6 23 23 A W H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.726 113.9 62.6 -52.3 -31.2 19.8 29.0 53.0 24 24 A P H 3> S+ 0 0 3 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.871 103.7 50.4 -66.1 -31.1 19.2 26.3 50.3 25 25 A A H <> S+ 0 0 26 -3,-1.5 4,-1.3 -6,-0.5 -2,-0.2 0.854 111.7 47.7 -70.8 -35.2 22.3 27.5 48.5 26 26 A L H X S+ 0 0 56 -4,-1.1 4,-1.5 2,-0.2 -1,-0.2 0.868 111.3 51.1 -72.1 -36.1 24.3 27.3 51.7 27 27 A L H X S+ 0 0 0 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.866 105.7 55.4 -67.9 -37.9 22.9 23.8 52.4 28 28 A N H < S+ 0 0 57 -4,-1.9 6,-0.2 1,-0.2 -1,-0.2 0.866 106.7 51.3 -62.9 -36.8 23.9 22.6 49.0 29 29 A D H < S+ 0 0 117 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.858 107.7 51.4 -69.0 -35.2 27.4 23.7 49.7 30 30 A K H < 0 0 116 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.721 360.0 360.0 -73.1 -19.9 27.5 21.8 53.0 31 31 A W < 0 0 39 -4,-1.1 3,-0.9 -5,-0.1 6,-0.2 -0.848 360.0 360.0-109.8 360.0 26.2 18.7 51.0 32 ! 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 33 33 A S 0 0 154 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 52.2 29.9 17.1 47.2 34 34 A K + 0 0 169 -3,-0.9 2,-0.1 1,-0.4 -3,-0.1 -0.282 360.0 39.0-160.1-109.7 27.0 14.7 47.8 35 35 A T S S- 0 0 17 -34,-0.1 2,-0.5 -2,-0.1 -1,-0.4 -0.381 74.2-132.2 -63.0 132.4 23.2 15.2 47.9 36 36 A S E -a 3 0A 44 -34,-2.9 -32,-3.3 -2,-0.1 2,-0.6 -0.760 15.6-158.1 -92.6 124.6 22.1 17.7 45.3 37 37 A V E -a 4 0A 14 -2,-0.5 2,-0.6 -6,-0.2 -32,-0.2 -0.888 5.2-168.5-105.6 119.5 19.8 20.6 46.5 38 38 A V E -a 5 0A 32 -34,-2.5 -32,-2.8 -2,-0.6 2,-1.3 -0.917 11.4-150.3-109.5 113.8 17.7 22.2 43.8 39 39 A N E +a 6 0A 47 -2,-0.6 2,-0.8 -34,-0.2 -32,-0.1 -0.658 23.6 168.3 -87.9 92.0 15.9 25.4 44.9 40 40 A A E +a 7 0A 13 -34,-1.7 -32,-0.5 -2,-1.3 2,-0.4 -0.430 33.5 128.9 -98.3 58.5 12.8 25.7 42.9 41 41 A S E -a 8 0A 16 -2,-0.8 2,-0.4 -34,-0.2 -32,-0.3 -0.894 38.5-165.7-117.0 144.2 11.3 28.5 45.0 42 42 A I > - 0 0 81 -34,-1.8 3,-2.2 -2,-0.4 -32,-0.4 -0.986 28.7-114.6-131.8 124.4 9.8 31.8 43.9 43 43 A S T 3 S+ 0 0 53 -2,-0.4 -28,-0.0 -34,-0.3 -34,-0.0 -0.283 103.3 20.2 -54.4 134.5 9.1 34.7 46.1 44 44 A G T 3 S+ 0 0 16 1,-0.3 -1,-0.3 0, 0.0 -35,-0.1 0.199 86.0 148.6 91.8 -16.6 5.3 35.3 46.2 45 45 A D < - 0 0 11 -3,-2.2 28,-0.4 -37,-0.1 26,-0.4 -0.263 34.6-149.8 -58.8 132.0 4.3 31.9 45.0 46 46 A T > - 0 0 3 27,-0.1 4,-1.7 24,-0.1 5,-0.2 -0.453 35.9 -97.8 -91.3 170.8 1.0 30.5 46.3 47 47 A S H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.829 126.9 51.8 -59.9 -31.8 0.5 26.8 46.8 48 48 A Q H > S+ 0 0 101 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.915 105.9 51.5 -72.5 -43.5 -1.3 26.7 43.4 49 49 A Q H > S+ 0 0 67 1,-0.2 4,-0.9 2,-0.2 -2,-0.2 0.824 111.3 50.7 -62.2 -30.3 1.5 28.5 41.6 50 50 A G H >X S+ 0 0 0 -4,-1.7 4,-1.5 2,-0.2 3,-0.8 0.938 107.1 51.7 -71.5 -46.5 3.9 25.9 43.1 51 51 A L H 3< S+ 0 0 36 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.840 105.2 57.7 -58.5 -34.1 1.7 23.0 42.0 52 52 A A H 3< S+ 0 0 79 -4,-2.0 4,-0.4 1,-0.2 -1,-0.3 0.816 110.0 43.2 -67.4 -30.2 1.7 24.4 38.4 53 53 A R H S+ 0 0 69 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.914 111.4 40.5 -43.9 -59.7 5.1 18.6 36.8 56 56 A A H > S+ 0 0 62 -4,-0.4 4,-0.9 1,-0.2 -2,-0.2 0.897 114.5 53.8 -59.7 -42.6 8.0 19.9 34.8 57 57 A L H X S+ 0 0 26 -4,-1.8 4,-2.9 2,-0.2 5,-0.4 0.919 109.4 48.0 -59.3 -45.3 10.3 20.0 37.9 58 58 A L H X S+ 0 0 18 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.975 115.2 42.4 -60.3 -56.7 9.6 16.3 38.8 59 59 A K H < S+ 0 0 170 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.589 119.8 47.7 -68.5 -7.8 10.2 15.0 35.2 60 60 A Q H < S+ 0 0 133 -4,-0.9 -2,-0.2 -3,-0.3 -1,-0.2 0.820 125.4 22.3-100.2 -40.0 13.2 17.3 34.9 61 61 A H H < S- 0 0 61 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.594 80.9-152.8-103.8 -14.4 15.1 16.7 38.2 62 62 A Q < - 0 0 159 -4,-2.7 -59,-0.2 -5,-0.4 -4,-0.1 0.887 27.5-166.9 38.8 57.2 13.7 13.2 39.1 63 63 A P - 0 0 8 0, 0.0 -59,-0.2 0, 0.0 -1,-0.1 -0.323 29.7-146.1 -73.1 153.2 14.3 13.9 42.8 64 64 A R S S+ 0 0 127 -61,-1.8 37,-3.8 1,-0.2 2,-0.4 0.820 88.8 29.0 -84.4 -34.5 14.1 11.3 45.6 65 65 A W E -bc 4 101A 3 -62,-1.5 -60,-3.0 35,-0.3 2,-0.5 -0.971 65.0-161.2-130.2 142.9 12.7 13.8 48.0 66 66 A V E -bc 5 102A 0 35,-2.4 37,-2.9 -2,-0.4 2,-0.7 -0.970 8.6-153.6-125.1 118.0 10.6 16.9 47.7 67 67 A L E -bc 6 103A 0 -62,-3.2 -60,-3.0 -2,-0.5 2,-0.6 -0.820 12.7-157.4 -91.6 116.4 10.4 19.5 50.4 68 68 A V E +bc 7 104A 0 35,-2.7 37,-2.1 -2,-0.7 2,-0.3 -0.845 22.2 164.8 -97.2 121.3 7.1 21.3 50.2 69 69 A E E +b 8 0A 1 -62,-2.7 -60,-0.8 -2,-0.6 2,-0.3 -0.752 32.9 118.2-135.9 82.8 7.1 24.8 51.8 70 70 A L + 0 0 0 -2,-0.3 -24,-0.1 35,-0.3 35,-0.1 -0.968 29.5 70.2-147.1 159.0 4.0 26.6 50.5 71 71 A G > + 0 0 0 -26,-0.4 3,-0.9 -2,-0.3 -24,-0.1 -0.100 67.0 99.7 124.8 -35.4 0.8 28.1 51.8 72 72 A G T 3 S+ 0 0 7 1,-0.3 -26,-0.1 -26,-0.1 -2,-0.1 0.752 85.1 50.8 -55.0 -28.0 2.0 31.1 53.6 73 73 A N T >> S+ 0 0 19 -28,-0.4 3,-1.1 2,-0.1 4,-0.5 0.782 88.1 97.8 -82.3 -25.4 1.1 33.4 50.7 74 74 A D T <4 S+ 0 0 0 -3,-0.9 6,-0.0 1,-0.2 -29,-0.0 -0.437 72.5 49.9 -63.6 129.7 -2.4 31.9 50.5 75 75 A G T 34 S+ 0 0 32 -2,-0.2 -1,-0.2 5,-0.0 -2,-0.1 0.299 105.4 61.2 118.5 -0.6 -4.7 34.3 52.4 76 76 A L T <4 S+ 0 0 137 -3,-1.1 -2,-0.2 0, 0.0 -3,-0.1 0.529 106.6 40.1-123.8 -25.0 -3.4 37.3 50.5 77 77 A R S < S- 0 0 147 -4,-0.5 -3,-0.1 2,-0.1 -4,-0.0 0.774 122.8 -75.7-101.0 -32.2 -4.3 36.2 46.9 78 78 A G S S+ 0 0 56 1,-0.3 2,-0.3 0, 0.0 -4,-0.1 0.643 84.0 107.4 141.9 30.4 -7.8 34.6 47.2 79 79 A F - 0 0 35 4,-0.0 -1,-0.3 3,-0.0 -2,-0.1 -0.857 48.5-136.1-128.0 163.6 -8.0 31.1 48.6 80 80 A Q >> - 0 0 95 -2,-0.3 4,-2.9 1,-0.1 3,-0.8 -0.754 38.5 -95.5-115.4 163.6 -9.3 29.6 51.9 81 81 A P H 3> S+ 0 0 16 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.825 126.7 58.3 -45.0 -33.7 -7.8 26.9 54.1 82 82 A Q H 3> S+ 0 0 149 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.941 110.4 39.3 -62.7 -50.6 -10.1 24.5 52.2 83 83 A Q H <> S+ 0 0 85 -3,-0.8 4,-2.9 2,-0.2 5,-0.2 0.926 116.0 51.9 -66.2 -46.1 -8.5 25.4 48.8 84 84 A T H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 5,-0.3 0.939 109.4 50.6 -55.6 -48.1 -5.0 25.5 50.3 85 85 A E H X S+ 0 0 30 -4,-2.9 4,-1.5 -5,-0.3 -1,-0.2 0.875 112.5 46.4 -58.1 -40.9 -5.5 22.1 51.8 86 86 A Q H X S+ 0 0 93 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.908 110.5 51.9 -69.3 -43.1 -6.7 20.7 48.5 87 87 A T H X S+ 0 0 14 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.947 112.8 44.8 -58.8 -50.3 -3.8 22.3 46.5 88 88 A L H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.840 107.1 62.3 -63.1 -32.7 -1.2 20.8 48.9 89 89 A R H X S+ 0 0 36 -4,-1.5 4,-1.8 -5,-0.3 -1,-0.2 0.938 105.4 44.4 -59.6 -46.7 -3.0 17.5 48.8 90 90 A Q H X S+ 0 0 67 -4,-2.0 4,-3.3 2,-0.2 5,-0.3 0.900 108.5 57.8 -65.5 -40.2 -2.5 17.1 45.0 91 91 A I H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.944 107.5 47.5 -54.8 -48.2 1.2 18.2 45.4 92 92 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.907 112.3 50.6 -59.7 -41.1 1.8 15.4 47.8 93 93 A Q H X S+ 0 0 82 -4,-1.8 4,-3.0 1,-0.2 -2,-0.2 0.944 109.9 48.4 -62.7 -48.3 0.0 13.0 45.4 94 94 A D H X S+ 0 0 40 -4,-3.3 4,-0.9 1,-0.2 -1,-0.2 0.865 111.3 51.6 -61.1 -36.6 2.1 14.1 42.4 95 95 A V H ><>S+ 0 0 0 -4,-2.3 5,-2.2 -5,-0.3 3,-0.6 0.938 112.5 44.1 -66.4 -45.9 5.3 13.7 44.4 96 96 A K H ><5S+ 0 0 95 -4,-2.4 3,-2.2 1,-0.2 -2,-0.2 0.914 109.4 56.8 -64.2 -41.7 4.3 10.2 45.5 97 97 A A H 3<5S+ 0 0 83 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.723 103.3 56.3 -61.1 -21.2 3.3 9.3 42.0 98 98 A A T <<5S- 0 0 41 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.219 118.9-112.9 -95.3 13.2 6.8 10.4 40.9 99 99 A N T < 5S+ 0 0 158 -3,-2.2 2,-0.3 1,-0.2 -3,-0.2 0.739 77.9 128.4 61.7 24.5 8.3 7.8 43.3 100 100 A A < - 0 0 5 -5,-2.2 -35,-0.3 -6,-0.2 -1,-0.2 -0.806 64.2-115.2-109.0 152.5 9.7 10.7 45.4 101 101 A E E -c 65 0A 116 -37,-3.8 -35,-2.4 -2,-0.3 2,-0.2 -0.785 27.9-137.1 -91.4 117.8 9.3 11.1 49.2 102 102 A P E -c 66 0A 7 0, 0.0 2,-0.5 0, 0.0 -35,-0.2 -0.503 14.9-165.9 -73.0 137.6 7.2 14.2 50.1 103 103 A L E -c 67 0A 2 -37,-2.9 -35,-2.7 -2,-0.2 2,-0.4 -0.928 10.0-159.3-127.3 104.1 8.5 16.3 53.0 104 104 A L E -cd 68 136A 0 31,-1.7 33,-2.5 -2,-0.5 2,-0.5 -0.681 3.1-150.2 -91.1 134.3 6.0 18.7 54.3 105 105 A M E - d 0 137A 1 -37,-2.1 -35,-0.3 -2,-0.4 34,-0.1 -0.881 21.4-118.7-104.5 134.4 6.9 21.8 56.3 106 106 A Q - 0 0 38 31,-2.5 2,-0.4 -2,-0.5 34,-0.2 -0.416 30.6-158.0 -64.8 135.8 4.5 23.2 58.9 107 107 A I - 0 0 2 15,-0.2 2,-0.3 14,-0.1 18,-0.2 -0.956 9.1-172.2-121.2 142.9 3.5 26.8 58.0 108 108 A R - 0 0 88 -2,-0.4 3,-0.1 13,-0.0 11,-0.1 -0.973 12.5-139.0-133.7 147.3 2.1 29.4 60.5 109 109 A L - 0 0 5 -2,-0.3 4,-0.1 1,-0.1 5,-0.1 -0.615 37.1 -79.6-103.5 162.6 0.7 32.9 59.9 110 110 A P - 0 0 39 0, 0.0 3,-0.2 0, 0.0 4,-0.2 -0.260 41.2-114.3 -59.5 145.3 1.1 36.1 61.9 111 111 A A S > S+ 0 0 83 1,-0.3 2,-1.2 2,-0.1 3,-0.7 0.827 114.9 63.0 -48.9 -33.2 -0.9 36.4 65.1 112 112 A N T 3 S+ 0 0 136 1,-0.2 -1,-0.3 6,-0.0 3,-0.1 -0.558 79.9 83.3 -94.6 69.2 -2.7 39.3 63.3 113 113 A Y T 3 S- 0 0 72 -2,-1.2 -1,-0.2 1,-0.2 2,-0.2 0.358 103.5 -32.5-143.4 -10.1 -4.2 37.3 60.5 114 114 A G <> - 0 0 28 -3,-0.7 4,-0.9 -4,-0.2 -1,-0.2 -0.489 45.4-120.8 151.4 137.6 -7.4 35.9 62.0 115 115 A R T 4 S+ 0 0 228 1,-0.2 4,-0.4 -2,-0.2 3,-0.2 0.993 112.3 2.0 -56.9 -75.1 -8.8 34.7 65.3 116 116 A R T > S+ 0 0 198 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.509 118.2 83.3 -92.9 -7.7 -9.8 31.1 64.4 117 117 A Y H > S+ 0 0 45 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.904 89.2 52.6 -62.3 -41.3 -8.4 31.5 60.8 118 118 A N H X S+ 0 0 23 -4,-0.9 4,-3.4 1,-0.2 5,-0.3 0.913 107.1 51.3 -60.8 -44.7 -4.9 30.7 62.0 119 119 A E H > S+ 0 0 136 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.896 112.6 46.3 -60.2 -41.6 -6.0 27.5 63.8 120 120 A A H X S+ 0 0 47 -4,-1.9 4,-0.8 2,-0.2 -2,-0.2 0.907 115.5 45.7 -67.5 -44.1 -7.8 26.3 60.6 121 121 A F H >< S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.2 4,-0.5 0.970 114.9 46.9 -63.2 -54.1 -4.8 27.2 58.4 122 122 A S H >< S+ 0 0 31 -4,-3.4 3,-0.9 1,-0.3 -2,-0.2 0.836 104.9 60.1 -57.0 -38.9 -2.2 25.6 60.8 123 123 A A H 3X S+ 0 0 53 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.3 0.754 87.8 76.8 -63.8 -24.2 -4.3 22.4 61.2 124 124 A I H S+ 0 0 0 -3,-0.9 4,-2.6 -4,-0.5 5,-0.2 0.939 109.4 46.1 -66.3 -49.6 -0.4 20.6 57.7 126 126 A P H > S+ 0 0 58 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.910 114.0 51.7 -61.7 -38.8 -0.8 18.0 60.5 127 127 A K H X S+ 0 0 104 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.955 113.1 42.2 -62.3 -51.0 -3.9 16.6 58.8 128 128 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.892 111.8 55.6 -63.2 -39.5 -2.2 16.2 55.4 129 129 A A H <>S+ 0 0 9 -4,-2.6 5,-2.0 1,-0.2 4,-0.5 0.879 114.7 39.5 -60.6 -38.5 1.0 14.8 57.0 130 130 A K H <5S+ 0 0 182 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.872 112.6 56.9 -78.1 -38.5 -1.1 12.1 58.8 131 131 A E H <5S+ 0 0 95 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.907 121.5 26.7 -59.4 -43.8 -3.3 11.6 55.7 132 132 A F T <5S- 0 0 16 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.448 105.5-126.5 -98.2 -2.0 -0.3 10.8 53.5 133 133 A D T 5 + 0 0 146 -4,-0.5 -3,-0.2 -5,-0.3 -4,-0.1 0.926 58.3 145.8 55.9 51.6 1.9 9.5 56.4 134 134 A V < - 0 0 18 -5,-2.0 -1,-0.2 -6,-0.2 -31,-0.1 -0.764 57.0 -84.8-116.4 161.1 4.8 11.8 55.5 135 135 A P - 0 0 48 0, 0.0 -31,-1.7 0, 0.0 2,-0.6 -0.365 36.9-154.4 -62.6 139.9 7.4 13.7 57.6 136 136 A L E -d 104 0A 64 -33,-0.1 -31,-0.2 -31,-0.1 -33,-0.0 -0.905 9.7-154.4-121.5 100.6 6.1 17.0 58.9 137 137 A L E -d 105 0A 4 -33,-2.5 -31,-2.5 -2,-0.6 2,-0.1 -0.360 23.6-105.8 -72.7 152.9 9.0 19.4 59.6 138 138 A P - 0 0 59 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.378 42.9 -93.2 -72.4 158.5 8.6 22.2 62.2 139 139 A F > - 0 0 9 1,-0.2 3,-1.7 -34,-0.1 4,-0.3 -0.658 35.5-154.0 -75.1 113.4 8.2 25.7 60.9 140 140 A F T >> S+ 0 0 0 -2,-0.8 3,-1.1 1,-0.3 4,-1.1 0.770 85.5 72.7 -62.0 -26.6 11.8 27.0 60.9 141 141 A M H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.683 80.2 76.1 -62.9 -16.7 10.7 30.6 61.2 142 142 A E H <> S+ 0 0 74 -3,-1.7 4,-0.6 1,-0.2 -1,-0.2 0.902 99.5 41.3 -61.4 -41.1 9.7 29.9 64.9 143 143 A E H <4 S+ 0 0 85 -3,-1.1 3,-0.5 -4,-0.3 -1,-0.2 0.852 113.4 54.6 -74.1 -34.3 13.4 29.9 65.9 144 144 A V H >< S+ 0 0 0 -4,-1.1 3,-2.1 1,-0.2 6,-0.3 0.872 99.5 59.9 -67.1 -39.2 14.1 32.9 63.7 145 145 A Y H 3< S+ 0 0 65 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.763 95.2 64.4 -58.8 -28.5 11.4 35.1 65.3 146 146 A L T 3< S+ 0 0 123 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.463 98.9 60.9 -76.0 -1.1 13.2 34.7 68.6 147 147 A K X - 0 0 90 -3,-2.1 3,-2.7 1,-0.1 4,-0.2 -0.794 62.0-175.3-129.2 90.1 16.1 36.6 67.1 148 148 A P G > S+ 0 0 97 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.837 84.9 64.3 -51.6 -36.5 15.1 40.1 66.0 149 149 A Q G 3 S+ 0 0 120 1,-0.3 12,-0.2 12,-0.0 13,-0.1 0.558 100.4 53.1 -65.1 -9.5 18.6 40.6 64.5 150 150 A W G < S+ 0 0 56 -3,-2.7 9,-2.5 -6,-0.3 2,-0.3 0.317 96.3 88.7-106.5 4.8 17.8 37.8 62.0 151 151 A M B < S-E 158 0B 28 -3,-2.0 2,-0.1 7,-0.3 9,-0.1 -0.811 73.5-124.3-108.0 146.5 14.5 39.4 60.8 152 152 A Q > - 0 0 34 5,-3.0 3,-2.7 -2,-0.3 4,-0.1 -0.359 40.4 -94.1 -79.6 165.1 13.9 41.9 58.1 153 153 A D T 3 S+ 0 0 178 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.790 123.4 63.4 -48.5 -35.4 12.2 45.3 58.7 154 154 A D T 3 S- 0 0 66 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.529 102.4-132.5 -71.1 -4.2 8.8 43.8 57.7 155 155 A G S < S+ 0 0 47 -3,-2.7 -2,-0.1 2,-0.2 -1,-0.1 0.725 89.6 78.6 60.1 20.4 9.1 41.4 60.7 156 156 A I S S+ 0 0 70 1,-0.2 -1,-0.1 -4,-0.1 -3,-0.1 0.699 79.3 55.5-122.2 -49.9 8.1 38.6 58.4 157 157 A H S S- 0 0 6 1,-0.1 -5,-3.0 -143,-0.0 -1,-0.2 -0.668 79.9-117.9 -95.0 143.8 11.1 37.5 56.3 158 158 A P B -E 151 0B 5 0, 0.0 -143,-0.4 0, 0.0 -7,-0.3 -0.476 32.5-129.3 -74.8 147.5 14.5 36.3 57.6 159 159 A N >> - 0 0 31 -9,-2.5 4,-0.8 -2,-0.1 3,-0.6 -0.182 29.3 -89.2 -89.2-175.1 17.5 38.5 56.6 160 160 A R G >4 S+ 0 0 151 1,-0.2 3,-1.0 2,-0.2 -10,-0.1 0.914 123.8 57.6 -60.7 -45.1 20.8 37.5 55.2 161 161 A D G 34 S+ 0 0 119 1,-0.2 4,-0.5 -12,-0.2 -1,-0.2 0.755 103.4 55.8 -59.3 -24.8 22.5 37.0 58.5 162 162 A A G <> S+ 0 0 0 -3,-0.6 4,-2.4 -12,-0.2 -1,-0.2 0.749 85.5 81.1 -80.1 -25.0 19.8 34.4 59.4 163 163 A Q H S+ 0 0 67 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.955 111.2 48.3 -56.0 -48.8 23.5 30.3 57.8 165 165 A F H > S+ 0 0 64 -4,-0.5 4,-2.7 1,-0.2 -2,-0.2 0.924 113.3 47.8 -55.8 -46.0 21.5 29.4 60.9 166 166 A I H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.917 109.5 52.7 -63.1 -42.9 18.6 28.2 58.9 167 167 A A H X S+ 0 0 7 -4,-3.2 4,-2.4 2,-0.2 -2,-0.2 0.937 113.1 44.3 -58.7 -45.4 20.8 26.1 56.6 168 168 A D H X S+ 0 0 75 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.924 113.1 51.1 -64.7 -42.7 22.3 24.4 59.6 169 169 A W H X S+ 0 0 29 -4,-2.7 4,-2.0 -5,-0.2 -2,-0.2 0.910 112.5 46.3 -60.1 -43.9 18.9 24.0 61.2 170 170 A M H X S+ 0 0 0 -4,-3.1 4,-3.0 2,-0.2 5,-0.3 0.888 107.5 56.6 -67.6 -39.4 17.6 22.4 58.0 171 171 A A H X S+ 0 0 7 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.933 109.2 47.9 -56.7 -45.2 20.6 20.2 57.7 172 172 A K H < S+ 0 0 152 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.895 114.4 45.1 -62.8 -42.6 19.9 18.8 61.1 173 173 A Q H < S+ 0 0 68 -4,-2.0 4,-0.4 1,-0.2 -2,-0.2 0.878 118.3 42.4 -70.0 -38.0 16.2 18.3 60.4 174 174 A L H >X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 3,-0.5 0.732 90.8 86.9 -81.8 -24.2 16.8 16.7 57.0 175 175 A Q G >< S+ 0 0 145 -4,-2.1 3,-0.7 -5,-0.3 -1,-0.2 0.882 94.7 40.5 -42.3 -55.2 19.7 14.5 58.0 176 176 A P G 34 S+ 0 0 105 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.809 114.3 55.2 -67.4 -28.3 17.5 11.6 59.2 177 177 A L G <4 0 0 48 -3,-0.5 -2,-0.2 -4,-0.4 -3,-0.1 0.672 360.0 360.0 -79.2 -17.4 15.2 12.0 56.2 178 178 A V << 0 0 56 -4,-1.6 -3,-0.2 -3,-0.7 -1,-0.1 0.768 360.0 360.0-115.0 360.0 18.0 11.7 53.6