==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-FEB-11 3QMW . COMPND 2 MOLECULE: THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES COELICOLOR; . AUTHOR J.R.WHICHER,J.L.SMITH . 982 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41525.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 610 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 127 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 4 0.4 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 . 40 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 261 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.2 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 7 0 0 1 1 2 2 3 2 4 2 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 7 9 3 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 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 4 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 11 A S > 0 0 97 0, 0.0 3,-1.1 0, 0.0 825,-0.0 0.000 360.0 360.0 360.0 158.0 -78.9 -35.2 59.6 2 12 A A T 3 + 0 0 49 1,-0.3 794,-0.1 2,-0.1 800,-0.1 0.566 360.0 65.7 -68.8 -15.0 -80.5 -32.2 61.3 3 13 A W T 3 S+ 0 0 33 1,-0.2 793,-3.6 792,-0.1 -1,-0.3 0.848 109.7 34.7 -71.1 -34.6 -77.5 -29.9 60.5 4 14 A F S < S- 0 0 25 -3,-1.1 -1,-0.2 791,-0.2 791,-0.1 -0.594 71.3-179.5-129.4 66.1 -78.1 -30.1 56.8 5 15 A P - 0 0 48 0, 0.0 -3,-0.1 0, 0.0 0, 0.0 -0.444 39.4-111.2 -64.4 140.6 -81.8 -30.3 55.9 6 16 A R - 0 0 173 -2,-0.1 3,-0.1 1,-0.1 787,-0.1 -0.685 40.1-119.0 -79.7 123.2 -82.2 -30.5 52.1 7 17 A P - 0 0 68 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.055 29.2 -92.2 -61.2 167.9 -83.8 -27.2 51.0 8 18 A V - 0 0 122 1,-0.1 773,-0.3 2,-0.0 0, 0.0 -0.741 41.7-111.1 -88.8 120.1 -87.1 -26.9 49.3 9 19 A A 0 0 64 -2,-0.6 -1,-0.1 1,-0.1 771,-0.0 -0.255 360.0 360.0 -44.5 117.4 -86.9 -26.9 45.5 10 20 A A 0 0 96 2,-0.0 -1,-0.1 -3,-0.0 743,-0.1 0.961 360.0 360.0 -75.9 360.0 -87.9 -23.3 44.4 11 ! 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 12 23 A A 0 0 116 0, 0.0 739,-0.1 0, 0.0 30,-0.1 0.000 360.0 360.0 360.0 114.1 -91.3 -18.1 39.4 13 24 A E - 0 0 168 1,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.780 360.0-135.0 -95.4 105.1 -93.2 -15.0 38.0 14 25 A P - 0 0 75 0, 0.0 32,-0.1 0, 0.0 35,-0.1 -0.383 25.5-112.0 -71.8 125.9 -91.3 -13.4 35.2 15 26 A P - 0 0 28 0, 0.0 35,-0.1 0, 0.0 32,-0.0 -0.014 34.2 -97.6 -56.6 154.2 -91.1 -9.6 35.4 16 27 A D >> - 0 0 100 1,-0.1 4,-2.6 33,-0.1 3,-1.7 -0.623 24.2-137.6 -75.8 123.7 -92.9 -7.5 32.9 17 28 A P T 34 S+ 0 0 38 0, 0.0 32,-0.2 0, 0.0 -1,-0.1 0.847 105.3 50.5 -42.2 -44.1 -90.5 -6.3 30.1 18 29 A A T 34 S+ 0 0 72 1,-0.2 5,-0.1 -3,-0.0 -2,-0.0 0.676 117.7 37.9 -74.1 -19.4 -92.1 -2.8 30.3 19 30 A A T <4 S+ 0 0 79 -3,-1.7 -1,-0.2 3,-0.1 0, 0.0 0.841 87.2 107.1 -97.3 -41.9 -91.8 -2.5 34.1 20 31 A A S < S- 0 0 8 -4,-2.6 27,-0.1 1,-0.1 3,-0.1 0.099 74.6-121.8 -48.4 148.1 -88.4 -4.1 35.0 21 32 A P S S+ 0 0 69 0, 0.0 2,-0.3 0, 0.0 27,-0.2 0.701 96.1 19.7 -61.5 -22.3 -85.4 -2.0 36.1 22 33 A L E -a 48 0A 5 25,-0.7 27,-2.7 2,-0.0 2,-0.5 -0.971 63.4-150.9-151.3 138.2 -83.4 -3.4 33.1 23 34 A R E -ab 49 90A 2 66,-2.4 68,-2.0 -2,-0.3 2,-0.6 -0.909 6.7-162.1-103.8 132.6 -84.0 -5.2 29.9 24 35 A L E -ab 50 91A 0 25,-2.1 27,-1.8 -2,-0.5 2,-0.4 -0.872 12.1-158.8-112.2 94.1 -81.4 -7.6 28.6 25 36 A V E -ab 51 92A 0 66,-2.6 68,-2.3 -2,-0.6 2,-0.4 -0.608 12.9-156.2 -78.2 125.1 -82.2 -8.1 24.8 26 37 A C E -ab 52 93A 0 25,-1.8 27,-2.4 -2,-0.4 68,-0.2 -0.882 12.8-164.8-119.5 135.8 -80.6 -11.3 23.6 27 38 A F E - b 0 94A 0 66,-1.9 68,-1.5 -2,-0.4 71,-0.1 -0.955 14.9-141.6-119.3 128.0 -79.6 -12.5 20.1 28 39 A P - 0 0 3 0, 0.0 70,-0.1 0, 0.0 3,-0.1 -0.189 23.9 -97.4 -80.9 177.4 -78.8 -16.1 19.1 29 40 A Y > - 0 0 19 1,-0.2 3,-1.8 68,-0.2 67,-0.1 -0.157 65.1 -50.8 -81.7-178.6 -76.2 -17.5 16.8 30 41 A A T 3 S- 0 0 14 1,-0.3 -1,-0.2 143,-0.1 140,-0.2 -0.313 127.4 -0.5 -59.0 131.6 -76.6 -18.5 13.2 31 42 A G T 3 S+ 0 0 14 138,-0.6 -1,-0.3 1,-0.2 2,-0.2 0.759 107.1 124.7 58.3 26.0 -79.6 -20.7 12.7 32 43 A G < - 0 0 2 -3,-1.8 2,-0.2 137,-0.1 -1,-0.2 -0.654 46.8-146.3-106.5 167.8 -80.3 -20.7 16.4 33 44 A T > - 0 0 9 -2,-0.2 3,-1.8 -3,-0.1 -4,-0.2 -0.711 39.9 -87.2-123.4 177.0 -83.6 -19.7 18.1 34 45 A V G > S+ 0 0 30 1,-0.3 3,-2.2 -2,-0.2 20,-0.1 0.651 111.3 88.5 -58.7 -13.2 -84.6 -18.0 21.4 35 46 A S G > S+ 0 0 31 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.818 73.4 67.9 -53.3 -32.8 -84.4 -21.6 22.8 36 47 A A G < S+ 0 0 3 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.1 0.605 97.3 53.6 -65.1 -10.8 -80.7 -20.9 23.5 37 48 A F G X S+ 0 0 2 -3,-2.2 3,-1.3 -4,-0.1 4,-0.4 0.201 77.2 128.3-109.1 15.4 -81.9 -18.4 26.2 38 49 A R T < S+ 0 0 94 -3,-1.9 712,-0.1 1,-0.2 -3,-0.0 -0.559 73.6 24.3 -71.6 133.2 -84.2 -20.8 28.0 39 50 A G T 3> S+ 0 0 12 710,-0.5 4,-1.8 -2,-0.3 -1,-0.2 0.119 93.3 108.0 98.1 -15.7 -83.4 -20.9 31.8 40 51 A W H <> S+ 0 0 0 -3,-1.3 4,-2.1 1,-0.2 5,-0.2 0.933 72.0 51.0 -64.1 -53.0 -81.9 -17.4 31.7 41 52 A Q H > S+ 0 0 15 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.897 111.2 50.7 -53.0 -44.0 -84.6 -15.3 33.5 42 53 A E H 4 S+ 0 0 54 1,-0.2 -1,-0.2 2,-0.2 3,-0.2 0.902 114.0 44.3 -59.7 -44.7 -84.6 -17.9 36.4 43 54 A R H < S+ 0 0 41 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.740 115.7 46.4 -73.3 -25.1 -80.8 -17.7 36.7 44 55 A L H < S- 0 0 14 -4,-2.1 3,-0.3 1,-0.3 2,-0.2 0.556 101.1-137.9-100.0 -11.7 -80.6 -13.8 36.4 45 56 A G < - 0 0 1 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.1 -0.550 31.9 -57.1 97.5-155.6 -83.3 -12.9 38.9 46 57 A D S S+ 0 0 95 -2,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.396 112.6 75.5-116.1 -4.5 -86.1 -10.2 38.9 47 58 A E S S+ 0 0 73 -3,-0.3 -25,-0.7 1,-0.2 2,-0.4 0.595 99.5 51.7 -81.8 -8.9 -84.2 -7.0 38.4 48 59 A V E S-a 22 0A 6 -27,-0.2 2,-0.7 -7,-0.1 -25,-0.2 -0.988 71.8-147.3-134.1 126.4 -83.8 -7.8 34.7 49 60 A A E -a 23 0A 1 -27,-2.7 -25,-2.1 -2,-0.4 2,-0.6 -0.831 21.2-139.8 -88.0 115.2 -86.4 -8.9 32.1 50 61 A V E -a 24 0A 6 -2,-0.7 -25,-0.2 -27,-0.2 -9,-0.1 -0.684 19.7-171.8 -76.7 119.2 -84.7 -11.3 29.7 51 62 A V E -a 25 0A 8 -27,-1.8 -25,-1.8 -2,-0.6 696,-0.1 -0.755 3.4-165.1-117.8 81.9 -86.0 -10.5 26.2 52 63 A P E -a 26 0A 2 0, 0.0 2,-0.5 0, 0.0 -25,-0.2 -0.440 16.4-136.1 -60.7 139.5 -84.9 -13.1 23.6 53 64 A V - 0 0 0 -27,-2.4 2,-0.8 692,-0.1 692,-0.2 -0.905 8.9-153.1-105.0 124.8 -85.4 -11.8 20.0 54 65 A Q - 0 0 17 690,-2.7 3,-0.1 -2,-0.5 -21,-0.1 -0.864 14.5-149.0 -97.7 107.0 -86.8 -14.3 17.5 55 66 A L > - 0 0 4 -2,-0.8 3,-0.9 1,-0.1 6,-0.2 -0.451 31.3 -88.4 -72.1 147.3 -85.6 -13.4 14.0 56 67 A P T 3 S+ 0 0 5 0, 0.0 11,-0.2 0, 0.0 6,-0.1 -0.138 107.6 48.1 -46.3 145.0 -87.9 -14.1 11.0 57 68 A G T 3 S+ 0 0 5 4,-1.8 2,-0.3 1,-0.3 5,-0.2 0.248 98.7 73.0 104.4 -9.9 -87.5 -17.6 9.5 58 69 A R S X S- 0 0 4 -3,-0.9 3,-2.9 111,-0.1 -1,-0.3 -0.868 87.9 -5.5-136.4 166.4 -87.8 -19.7 12.7 59 70 A G G > S- 0 0 28 1,-0.3 3,-1.2 -2,-0.3 4,-0.1 -0.294 134.8 -7.6 55.0-125.4 -90.2 -21.0 15.4 60 71 A L G 3 S+ 0 0 183 1,-0.3 -1,-0.3 2,-0.1 3,-0.3 0.588 140.3 59.1 -74.8 -9.9 -93.6 -19.4 14.9 61 72 A R G X S+ 0 0 19 -3,-2.9 -4,-1.8 -6,-0.2 3,-1.6 0.144 70.5 121.1 -99.0 18.1 -91.9 -17.3 12.2 62 73 A L T < S+ 0 0 70 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.786 76.2 42.1 -54.3 -37.4 -90.9 -20.4 10.2 63 74 A R T 3 S+ 0 0 244 -3,-0.3 -1,-0.3 -5,-0.1 2,-0.2 0.458 92.4 98.7 -94.7 -2.9 -92.8 -19.4 7.1 64 75 A E S < S- 0 0 86 -3,-1.6 -3,-0.0 -6,-0.1 0, 0.0 -0.591 87.2-106.6 -74.5 146.5 -91.8 -15.7 7.2 65 76 A R - 0 0 226 -2,-0.2 2,-0.2 -9,-0.1 -8,-0.1 -0.630 37.3-124.4 -78.9 130.9 -88.8 -15.0 4.9 66 77 A P - 0 0 35 0, 0.0 2,-0.2 0, 0.0 -9,-0.1 -0.461 14.6-116.8 -78.7 145.4 -85.6 -14.5 6.8 67 78 A Y - 0 0 86 -11,-0.2 109,-0.2 -2,-0.2 3,-0.1 -0.536 28.4-179.8 -66.3 139.7 -83.3 -11.4 6.5 68 79 A D + 0 0 67 -2,-0.2 2,-0.4 107,-0.1 -1,-0.1 0.222 59.5 74.7-129.2 14.8 -79.9 -12.3 5.1 69 80 A T S > S- 0 0 47 1,-0.1 4,-1.5 107,-0.1 5,-0.2 -0.989 73.5-140.4-123.4 135.8 -78.2 -8.9 5.2 70 81 A M H > S+ 0 0 1 106,-0.4 4,-2.4 -2,-0.4 5,-0.1 0.869 93.9 54.3 -67.6 -34.7 -77.0 -7.5 8.5 71 82 A E H > S+ 0 0 54 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.936 109.8 43.5 -73.4 -46.3 -78.0 -3.9 8.0 72 83 A P H > S+ 0 0 59 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.875 113.8 53.7 -65.1 -33.4 -81.7 -4.3 7.1 73 84 A L H X S+ 0 0 1 -4,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.923 106.9 52.6 -58.7 -44.7 -81.9 -6.9 9.9 74 85 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.883 110.6 47.1 -58.3 -40.5 -80.5 -4.2 12.2 75 86 A E H X S+ 0 0 73 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.903 111.2 49.2 -71.2 -47.4 -83.1 -1.7 11.1 76 87 A A H X S+ 0 0 10 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.954 113.5 48.3 -57.2 -47.6 -86.1 -4.1 11.5 77 88 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.947 110.8 49.6 -60.4 -49.5 -84.8 -5.0 14.9 78 89 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.854 110.7 51.7 -55.7 -37.9 -84.4 -1.3 16.0 79 90 A D H X S+ 0 0 78 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.907 110.6 47.8 -64.2 -43.2 -87.9 -0.7 14.7 80 91 A A H X S+ 0 0 3 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.899 111.8 50.5 -65.1 -39.0 -89.2 -3.6 16.8 81 92 A L H <>S+ 0 0 1 -4,-2.9 5,-2.3 2,-0.2 6,-0.4 0.926 116.0 40.2 -66.5 -45.1 -87.3 -2.3 19.9 82 93 A E H ><5S+ 0 0 70 -4,-2.3 3,-2.6 1,-0.2 5,-0.2 0.962 110.8 57.1 -66.3 -53.6 -88.7 1.3 19.6 83 94 A E H 3<5S+ 0 0 145 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.790 112.1 44.1 -46.1 -33.5 -92.2 0.2 18.6 84 95 A H T 3<5S- 0 0 80 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.159 112.1-118.1-106.5 20.4 -92.4 -1.8 21.8 85 96 A R T < 5S+ 0 0 189 -3,-2.6 3,-0.3 1,-0.1 -3,-0.2 0.719 74.1 129.9 56.2 32.2 -90.8 0.8 24.1 86 97 A L < + 0 0 8 -5,-2.3 -4,-0.2 -6,-0.2 -1,-0.1 0.289 37.9 100.7 -95.6 11.1 -87.9 -1.3 25.0 87 98 A T + 0 0 23 -6,-0.4 2,-0.4 -5,-0.2 -1,-0.2 0.071 66.5 72.4 -91.9 26.2 -85.4 1.4 24.2 88 99 A H S S+ 0 0 62 -3,-0.3 -65,-0.2 1,-0.2 26,-0.0 -0.992 101.4 6.5-133.5 146.9 -84.7 2.6 27.7 89 100 A D S S+ 0 0 87 -2,-0.4 -66,-2.4 27,-0.2 2,-0.3 0.929 95.5 136.7 51.4 55.7 -82.8 0.9 30.4 90 101 A Y E -b 23 0A 3 26,-0.2 28,-2.5 -68,-0.2 29,-0.5 -0.832 39.6-160.9-130.7 163.0 -81.6 -1.9 28.3 91 102 A A E -b 24 0A 0 -68,-2.0 -66,-2.6 -2,-0.3 2,-0.4 -0.962 17.2-133.4-141.6 158.1 -78.5 -4.0 27.5 92 103 A L E -bc 25 120A 0 27,-1.8 29,-3.1 -2,-0.3 2,-0.4 -0.890 16.7-174.8-117.8 140.6 -77.7 -6.1 24.5 93 104 A F E +bc 26 121A 0 -68,-2.3 -66,-1.9 -2,-0.4 2,-0.3 -0.996 6.9 172.8-131.5 144.0 -76.2 -9.6 24.4 94 105 A G E -bc 27 122A 0 27,-1.5 29,-2.9 -2,-0.4 2,-0.5 -0.939 19.5-152.9-153.7 132.6 -75.1 -11.6 21.4 95 106 A H E > - c 0 123A 0 -68,-1.5 3,-2.1 -2,-0.3 29,-0.2 -0.887 67.7 -44.8-104.1 128.5 -73.4 -14.9 20.7 96 107 A S T >> S+ 0 0 19 27,-3.1 3,-1.3 -2,-0.5 4,-1.2 -0.335 140.0 11.3 56.2-118.9 -71.4 -15.3 17.5 97 108 A M H 3> S+ 0 0 2 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.885 129.5 61.1 -52.7 -40.1 -73.6 -13.9 14.6 98 109 A G H <> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.2 -1,-0.3 0.742 96.7 58.1 -61.8 -28.0 -75.8 -12.5 17.3 99 110 A A H <> S+ 0 0 0 -3,-1.3 4,-2.7 24,-0.3 -1,-0.2 0.957 105.6 48.4 -65.1 -50.2 -73.0 -10.4 18.7 100 111 A L H X S+ 0 0 0 -4,-1.2 4,-2.8 1,-0.2 5,-0.2 0.930 111.7 50.6 -55.9 -47.0 -72.5 -8.6 15.3 101 112 A L H X S+ 0 0 1 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.930 110.4 50.0 -56.6 -46.5 -76.3 -8.0 15.2 102 113 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.889 110.9 48.5 -56.8 -45.9 -76.2 -6.6 18.7 103 114 A Y H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.936 114.7 45.2 -63.2 -47.6 -73.3 -4.3 17.8 104 115 A E H X S+ 0 0 3 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.842 110.5 53.5 -63.7 -39.0 -75.1 -3.1 14.7 105 116 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.2 0.933 108.1 51.3 -61.1 -43.1 -78.4 -2.6 16.5 106 117 A A H X S+ 0 0 2 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.912 109.8 50.1 -58.0 -43.2 -76.5 -0.4 19.0 107 118 A C H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.868 110.0 49.6 -66.5 -35.4 -75.1 1.6 16.2 108 119 A V H X S+ 0 0 3 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.918 108.6 52.6 -69.3 -42.5 -78.6 2.1 14.6 109 120 A L H <>S+ 0 0 1 -4,-2.4 5,-1.9 1,-0.2 4,-0.4 0.892 108.7 49.0 -59.9 -44.7 -80.2 3.2 17.8 110 121 A R H ><5S+ 0 0 77 -4,-1.9 3,-1.6 1,-0.2 -1,-0.2 0.930 108.6 54.9 -60.7 -45.0 -77.6 5.9 18.4 111 122 A R H 3<5S+ 0 0 141 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.828 107.7 50.1 -53.8 -38.0 -78.1 7.1 14.8 112 123 A R T 3<5S- 0 0 83 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.458 119.7-108.0 -83.7 -4.7 -81.8 7.5 15.5 113 124 A G T < 5 + 0 0 67 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.391 67.6 149.9 94.3 -0.8 -81.3 9.5 18.7 114 125 A A < - 0 0 16 -5,-1.9 -1,-0.2 -6,-0.2 -26,-0.1 -0.155 58.2 -88.9 -64.0 156.0 -82.4 6.7 21.0 115 126 A P - 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -6,-0.0 -0.413 51.2-107.6 -65.2 150.0 -80.9 6.4 24.5 116 127 A R - 0 0 156 1,-0.1 -26,-0.2 -3,-0.1 -27,-0.2 -0.370 34.2 -98.7 -80.3 153.5 -77.7 4.4 24.6 117 128 A P - 0 0 8 0, 0.0 -26,-0.2 0, 0.0 -1,-0.1 -0.408 18.5-133.6 -70.7 148.6 -77.5 0.9 26.1 118 129 A R S S- 0 0 121 -28,-2.5 2,-0.3 1,-0.2 -27,-0.2 0.763 87.1 -0.2 -69.7 -27.5 -76.1 0.4 29.6 119 130 A H - 0 0 13 -29,-0.5 -27,-1.8 71,-0.1 2,-0.5 -0.985 57.8-145.2-158.0 152.9 -73.9 -2.5 28.4 120 131 A L E -cd 92 192A 2 71,-1.7 73,-1.6 -2,-0.3 2,-0.5 -0.978 17.4-165.9-122.0 117.1 -73.0 -4.4 25.3 121 132 A F E -cd 93 193A 0 -29,-3.1 -27,-1.5 -2,-0.5 2,-0.4 -0.916 6.9-178.2-106.8 123.7 -72.2 -8.1 25.8 122 133 A V E -cd 94 194A 1 71,-2.6 73,-2.5 -2,-0.5 2,-0.3 -0.988 4.0-176.4-125.2 127.6 -70.6 -10.0 23.0 123 134 A S E -cd 95 195A 0 -29,-2.9 -27,-3.1 -2,-0.4 -24,-0.3 -0.918 60.7 -4.2-128.0 141.7 -69.8 -13.7 23.2 124 135 A G S S+ 0 0 0 71,-2.8 2,-0.4 -2,-0.3 -1,-0.2 0.798 98.3 123.1 49.1 38.7 -68.0 -16.1 20.9 125 136 A S - 0 0 1 70,-0.4 -1,-0.1 78,-0.1 78,-0.1 -0.986 58.2-132.9-138.5 130.5 -67.6 -13.5 18.1 126 137 A R - 0 0 12 -2,-0.4 82,-0.2 1,-0.1 81,-0.1 -0.154 51.3 -80.1 -58.7 166.5 -64.7 -12.0 16.2 127 138 A A > - 0 0 0 80,-1.1 3,-1.6 1,-0.1 4,-0.4 -0.351 47.2-101.9 -73.9 155.5 -64.6 -8.2 15.9 128 139 A P G > S+ 0 0 0 0, 0.0 3,-2.3 0, 0.0 54,-0.2 0.906 118.7 48.3 -46.7 -56.2 -66.8 -6.6 13.3 129 140 A H G 3 S+ 0 0 47 1,-0.3 373,-0.1 372,-0.1 53,-0.0 0.630 101.2 65.8 -62.8 -16.0 -64.1 -5.9 10.6 130 141 A L G < S+ 0 0 37 -3,-1.6 3,-0.5 77,-0.1 -1,-0.3 0.535 82.8 97.6 -85.3 -6.4 -62.8 -9.4 10.9 131 142 A Y < + 0 0 30 -3,-2.3 51,-0.3 -4,-0.4 47,-0.1 -0.552 59.4 58.3 -75.8 147.4 -66.1 -10.8 9.5 132 143 A G S S+ 0 0 41 -2,-0.2 -1,-0.2 49,-0.1 46,-0.1 0.370 71.8 97.6 118.2 -0.8 -66.2 -11.6 5.7 133 144 A D S S+ 0 0 68 -3,-0.5 2,-0.1 2,-0.0 -2,-0.1 0.732 70.6 75.4 -86.9 -26.1 -63.4 -14.2 5.3 134 145 A R - 0 0 81 1,-0.1 3,-0.0 43,-0.1 -3,-0.0 -0.365 50.6-167.2 -92.8 162.6 -65.6 -17.3 5.4 135 146 A A > + 0 0 48 -2,-0.1 3,-2.0 1,-0.0 4,-0.3 0.003 40.5 131.3-135.8 34.4 -68.0 -19.1 3.1 136 147 A D G > S+ 0 0 20 1,-0.3 3,-1.1 2,-0.2 11,-0.1 0.754 70.3 65.1 -60.6 -28.6 -69.8 -21.6 5.1 137 148 A H G 3 S+ 0 0 29 1,-0.2 -1,-0.3 37,-0.2 38,-0.1 0.573 98.7 55.3 -71.5 -11.0 -73.2 -20.5 3.8 138 149 A T G < S+ 0 0 93 -3,-2.0 -1,-0.2 2,-0.0 -2,-0.2 0.486 85.6 109.2 -95.4 -7.6 -72.1 -21.7 0.3 139 150 A L S < S- 0 0 56 -3,-1.1 2,-0.1 -4,-0.3 -3,-0.0 -0.174 78.1 -94.9 -71.8 161.3 -71.3 -25.3 1.4 140 151 A S > - 0 0 69 1,-0.1 4,-2.8 4,-0.0 5,-0.3 -0.410 42.4-101.7 -69.5 154.9 -73.3 -28.3 0.4 141 152 A D H > S+ 0 0 93 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.858 122.4 40.4 -44.3 -52.1 -76.0 -29.5 2.8 142 153 A T H > S+ 0 0 99 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.901 115.2 53.0 -71.2 -40.0 -74.0 -32.4 4.2 143 154 A A H > S+ 0 0 28 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.865 110.4 46.7 -56.9 -41.8 -70.8 -30.4 4.2 144 155 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 5,-0.2 0.904 110.3 53.3 -72.8 -40.4 -72.4 -27.5 6.2 145 156 A R H X S+ 0 0 85 -4,-2.0 4,-3.1 -5,-0.3 -2,-0.2 0.907 108.2 50.3 -55.8 -46.6 -73.9 -30.0 8.7 146 157 A E H X S+ 0 0 91 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.851 107.2 55.2 -65.0 -35.4 -70.5 -31.5 9.3 147 158 A V H X S+ 0 0 37 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.963 114.4 38.1 -59.1 -53.0 -69.0 -28.1 9.9 148 159 A I H <>S+ 0 0 21 -4,-2.2 5,-2.7 2,-0.2 4,-0.5 0.904 115.3 54.4 -69.4 -40.1 -71.6 -27.2 12.7 149 160 A R H ><5S+ 0 0 114 -4,-3.1 3,-0.9 1,-0.2 5,-0.3 0.917 110.9 46.1 -54.9 -44.1 -71.5 -30.8 14.0 150 161 A D H 3<5S+ 0 0 115 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.769 106.1 58.4 -75.3 -24.6 -67.7 -30.5 14.3 151 162 A L T 3<5S- 0 0 25 -4,-1.5 78,-0.6 -5,-0.1 77,-0.6 0.475 124.6-103.0 -79.1 -4.7 -67.9 -27.0 16.0 152 163 A G T < 5S+ 0 0 28 -3,-0.9 -3,-0.2 -4,-0.5 -2,-0.1 0.635 80.9 132.5 98.1 19.9 -70.1 -28.6 18.7 153 164 A G < 0 0 9 -5,-2.7 -4,-0.2 -6,-0.1 -3,-0.1 0.243 360.0 360.0 -94.8 11.1 -73.5 -27.4 17.6 154 165 A L 0 0 73 -5,-0.3 3,-0.1 -6,-0.2 5,-0.1 -0.422 360.0 360.0-142.9 360.0 -75.5 -30.7 17.8 155 ! 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 0.0 156 169 A D 0 0 142 0, 0.0 77,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-159.2 -81.9 -30.3 24.8 157 170 A T - 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