==== 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 29-JUN-09 3I2J . COMPND 2 MOLECULE: COCAINE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP. MB1 'BRESLER 1999'; . AUTHOR J.J.G.TESMER,M.R.NANCE . 574 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20992.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 390 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 99 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 54 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.4 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 4 1 2 0 0 0 1 1 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 1 1 0 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 . 3 2 2 3 1 1 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 0 1 0 0 0 0 0 0 0 1 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 V > 0 0 119 0, 0.0 3,-1.9 0, 0.0 28,-0.4 0.000 360.0 360.0 360.0 122.2 -12.2 42.1 -21.6 2 3 A D T 3 + 0 0 145 1,-0.2 3,-0.1 26,-0.1 62,-0.1 -0.309 360.0 22.7 -56.2 133.0 -8.5 41.9 -20.5 3 4 A G T 3 S+ 0 0 31 60,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.276 100.8 109.4 91.7 -11.3 -6.7 45.3 -21.0 4 5 A N < + 0 0 81 -3,-1.9 25,-2.7 25,-0.2 -1,-0.3 -0.693 40.9 165.5 -97.6 152.3 -10.0 47.3 -20.8 5 6 A Y E -A 28 0A 85 23,-0.3 2,-0.3 -2,-0.3 21,-0.0 -0.954 25.8-131.3-155.0 171.9 -11.0 49.6 -17.9 6 7 A S E -A 27 0A 58 21,-2.2 21,-2.4 -2,-0.3 2,-0.4 -0.910 12.8-144.6-128.4 159.3 -13.3 52.4 -16.7 7 8 A V E -A 26 0A 69 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.987 7.6-167.6-129.1 121.3 -12.7 55.6 -14.9 8 9 A A E -A 25 0A 27 17,-2.3 17,-2.8 -2,-0.4 3,-0.4 -0.956 17.2-149.4-110.7 124.1 -15.1 57.1 -12.3 9 10 A S E + 0 0 69 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.699 64.5 5.4 -99.9 142.6 -14.4 60.7 -11.3 10 11 A N E + 0 0 67 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.873 67.2 175.5 56.7 46.3 -14.9 62.5 -8.0 11 12 A V E -A 23 0A 41 12,-2.8 12,-2.1 -3,-0.4 2,-0.5 -0.739 29.4-132.3 -77.0 124.3 -16.1 59.5 -5.9 12 13 A M E -A 22 0A 49 -2,-0.5 10,-0.2 10,-0.2 67,-0.0 -0.708 19.7-163.0 -92.6 123.7 -16.5 61.0 -2.4 13 14 A V E -A 21 0A 0 8,-3.2 8,-2.9 -2,-0.5 2,-0.3 -0.912 14.6-133.9-112.8 118.2 -14.9 59.1 0.4 14 15 A P E -A 20 0A 70 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.521 15.5-153.2 -75.3 129.6 -16.0 59.9 4.1 15 16 A M > - 0 0 8 4,-2.9 3,-2.3 -2,-0.3 77,-0.1 -0.448 38.6 -92.0 -88.5 171.8 -13.3 60.3 6.7 16 17 A R T 3 S+ 0 0 154 1,-0.3 -1,-0.1 -2,-0.1 76,-0.0 0.736 127.6 52.1 -57.9 -26.5 -13.9 59.5 10.4 17 18 A D T 3 S- 0 0 92 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.349 121.8-105.4 -93.2 4.5 -14.8 63.2 11.1 18 19 A G S < S+ 0 0 51 -3,-2.3 2,-0.3 1,-0.3 -2,-0.1 0.318 77.6 135.0 88.6 -8.1 -17.4 63.2 8.2 19 20 A V - 0 0 27 -5,-0.1 -4,-2.9 61,-0.1 2,-0.5 -0.577 49.0-138.6 -71.3 133.7 -15.2 65.2 5.8 20 21 A R E -A 14 0A 108 -2,-0.3 60,-2.7 -6,-0.2 2,-0.4 -0.853 10.8-155.8-103.8 128.9 -15.2 63.7 2.3 21 22 A L E -A 13 0A 0 -8,-2.9 -8,-3.2 -2,-0.5 2,-0.4 -0.814 19.5-123.3 -99.8 141.6 -12.2 63.3 0.1 22 23 A A E +A 12 0A 0 -2,-0.4 50,-2.4 50,-0.3 2,-0.3 -0.674 32.1 177.7 -86.3 134.2 -12.4 63.1 -3.7 23 24 A V E -AB 11 71A 0 -12,-2.1 -12,-2.8 -2,-0.4 2,-0.4 -0.949 24.5-139.9-129.3 155.6 -11.0 60.1 -5.5 24 25 A D E - B 0 70A 2 46,-2.5 46,-2.0 -2,-0.3 2,-0.6 -0.961 20.4-147.9-107.8 134.3 -10.8 58.9 -9.1 25 26 A L E -AB 8 69A 7 -17,-2.8 -17,-2.3 -2,-0.4 2,-0.7 -0.911 12.0-171.2-107.1 117.9 -11.3 55.1 -9.6 26 27 A Y E +AB 7 68A 25 42,-3.1 42,-2.4 -2,-0.6 -19,-0.2 -0.917 21.7 178.8-103.3 103.8 -9.4 53.4 -12.5 27 28 A R E -A 6 0A 74 -21,-2.4 -21,-2.2 -2,-0.7 40,-0.2 -0.934 21.7-129.5-119.0 127.3 -11.0 49.9 -12.5 28 29 A P E -A 5 0A 18 0, 0.0 2,-0.7 0, 0.0 -23,-0.3 -0.324 30.2-101.5 -68.5 152.6 -10.2 47.0 -14.8 29 30 A D + 0 0 75 -25,-2.7 2,-0.3 -28,-0.4 -26,-0.2 -0.690 68.1 144.3 -61.6 108.5 -12.7 45.0 -16.7 30 31 A A - 0 0 62 -2,-0.7 4,-0.1 -28,-0.1 35,-0.0 -0.976 57.6-131.0-152.0 160.7 -12.8 41.8 -14.5 31 32 A D S S+ 0 0 175 -2,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.296 90.5 18.2-100.6 9.5 -15.3 39.2 -13.2 32 33 A G S S- 0 0 42 73,-0.1 2,-0.1 1,-0.0 75,-0.1 -0.839 102.3 -54.5-154.1-170.6 -14.3 39.5 -9.5 33 34 A P - 0 0 72 0, 0.0 73,-0.3 0, 0.0 72,-0.1 -0.413 53.3-155.1 -75.3 161.5 -12.5 41.8 -7.1 34 35 A V E -c 106 0A 15 71,-2.9 73,-2.3 -2,-0.1 74,-0.3 -0.845 25.0 -88.8-132.2 161.8 -8.9 42.9 -7.9 35 36 A P E - 0 0 7 0, 0.0 32,-2.4 0, 0.0 2,-0.4 -0.469 48.7-142.8 -69.9 153.6 -5.7 44.1 -6.1 36 37 A V E -cd 110 67A 0 73,-2.5 75,-2.6 30,-0.2 2,-0.4 -0.947 13.4-157.0-128.8 139.1 -5.7 47.9 -5.6 37 38 A L E -cd 111 68A 0 30,-2.7 32,-3.0 -2,-0.4 2,-0.4 -0.964 13.7-155.7-117.0 131.2 -3.1 50.6 -5.7 38 39 A L E -cd 112 69A 0 73,-2.9 75,-1.1 -2,-0.4 2,-0.4 -0.883 10.1-172.8-111.0 136.1 -3.5 54.0 -4.0 39 40 A V E - d 0 70A 1 30,-2.7 32,-2.6 -2,-0.4 2,-0.6 -0.994 10.1-157.0-124.6 124.0 -1.9 57.4 -4.7 40 41 A R E - d 0 71A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.918 22.4-178.4-107.1 118.0 -2.5 60.3 -2.3 41 42 A N E - d 0 72A 0 30,-2.8 32,-1.7 -2,-0.6 3,-0.4 -0.954 34.3-173.8-133.2 120.9 -1.9 63.6 -4.1 42 43 A P S S+ 0 0 2 0, 0.0 35,-0.1 0, 0.0 30,-0.1 0.297 83.5 70.9 -90.5 10.7 -2.0 67.4 -3.2 43 44 A Y S S- 0 0 59 33,-0.1 4,-0.2 4,-0.1 7,-0.1 -0.074 119.9 -73.4-119.7 31.9 -1.5 68.5 -6.8 44 45 A D > - 0 0 35 -3,-0.4 3,-1.0 2,-0.1 28,-0.1 0.861 32.0-134.5 76.5 105.4 -4.9 67.6 -8.3 45 46 A K T 3 S+ 0 0 0 -4,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.754 106.3 62.8 -54.6 -29.4 -5.7 64.0 -9.0 46 47 A F T 3 S+ 0 0 103 1,-0.2 2,-2.0 2,-0.1 -1,-0.3 0.892 88.1 73.5 -62.9 -40.6 -7.1 65.0 -12.4 47 48 A D < + 0 0 78 -3,-1.0 4,-0.4 1,-0.2 3,-0.3 -0.489 55.3 153.8 -80.8 76.2 -3.6 66.3 -13.4 48 49 A V >> + 0 0 22 -2,-2.0 4,-1.7 1,-0.2 3,-0.6 0.787 63.5 63.1 -76.4 -27.2 -2.0 62.9 -13.9 49 50 A F H 3> S+ 0 0 169 -3,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.824 90.9 68.4 -69.5 -28.5 0.6 64.1 -16.5 50 51 A A H 34 S+ 0 0 48 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.798 118.2 13.3 -61.5 -38.1 2.3 66.4 -14.0 51 52 A W H X4 S+ 0 0 9 -3,-0.6 3,-1.8 -4,-0.4 -1,-0.2 0.663 108.7 78.4-111.9 -27.0 3.8 63.7 -11.7 52 53 A S H >X S+ 0 0 15 -4,-1.7 3,-1.8 1,-0.3 4,-0.6 0.770 84.3 63.8 -64.6 -30.5 3.5 60.4 -13.5 53 54 A T T 3< S+ 0 0 99 -4,-0.8 -1,-0.3 1,-0.3 253,-0.1 0.644 103.3 52.3 -66.9 -13.1 6.5 61.0 -15.8 54 55 A Q T <4 S+ 0 0 57 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.306 122.9 25.0 -98.8 3.4 8.6 61.0 -12.6 55 56 A S T <4 S- 0 0 2 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.570 109.2 -37.0-130.8 -86.0 7.1 57.6 -11.5 56 57 A T < - 0 0 1 -4,-0.6 2,-1.6 253,-0.1 -1,-0.2 -0.971 44.4-108.4-153.1 156.8 5.6 54.8 -13.6 57 58 A N > + 0 0 70 249,-0.6 3,-2.1 -2,-0.3 4,-0.3 -0.615 51.8 174.0 -84.7 72.1 3.5 54.2 -16.7 58 59 A W T >> + 0 0 11 -2,-1.6 4,-1.1 1,-0.3 3,-0.7 0.580 60.9 77.2 -72.1 -13.0 0.9 53.1 -14.2 59 60 A L H 3> S+ 0 0 53 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.787 86.9 65.5 -60.1 -27.6 -1.9 52.7 -16.8 60 61 A E H <> S+ 0 0 43 -3,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.857 95.9 56.1 -59.8 -36.2 -0.1 49.4 -17.5 61 62 A F H <4>S+ 0 0 0 -3,-0.7 5,-2.5 -4,-0.3 -1,-0.2 0.913 109.2 45.6 -59.9 -43.8 -1.0 48.3 -14.0 62 63 A V H ><5S+ 0 0 1 -4,-1.1 3,-1.5 1,-0.2 -59,-0.2 0.905 111.0 51.5 -67.1 -43.4 -4.7 48.9 -14.8 63 64 A R H 3<5S+ 0 0 123 -4,-2.5 -60,-0.5 1,-0.3 -1,-0.2 0.739 109.5 53.3 -62.1 -25.3 -4.4 47.1 -18.2 64 65 A D T 3<5S- 0 0 55 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.342 131.5 -89.9 -94.4 2.1 -2.8 44.2 -16.2 65 66 A G T < 5S+ 0 0 16 -3,-1.5 2,-0.4 1,-0.3 -3,-0.2 0.633 83.7 125.1 101.3 16.0 -5.7 44.0 -13.8 66 67 A Y < - 0 0 0 -5,-2.5 -1,-0.3 -32,-0.1 2,-0.3 -0.830 53.6-133.6 -95.2 144.6 -5.0 46.3 -10.9 67 68 A A E - 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0 0 13 -3,-2.3 -58,-0.2 -6,-0.3 2,-0.1 -0.484 68.2-128.6 -81.1 152.0 -11.8 67.3 -1.6 80 81 A E + 0 0 75 -60,-2.7 -5,-2.4 -2,-0.1 -4,-0.3 -0.282 63.5 46.1 -83.5 176.0 -13.7 68.8 1.3 81 82 A G S S- 0 0 31 -7,-0.2 2,-0.4 -6,-0.2 -2,-0.0 -0.325 89.2 -56.0 91.6-169.1 -12.1 70.2 4.6 82 83 A E - 0 0 157 -2,-0.1 2,-0.5 2,-0.0 -6,-0.1 -0.936 46.9-125.0-117.5 140.1 -9.1 72.4 5.4 83 84 A F + 0 0 27 -8,-0.4 -8,-0.1 -2,-0.4 -2,-0.0 -0.723 36.0 155.9 -90.8 126.3 -5.5 71.8 4.2 84 85 A V > - 0 0 62 -2,-0.5 4,-0.6 -10,-0.2 3,-0.1 -0.952 47.2-106.0-139.5 127.1 -2.6 71.7 6.6 85 86 A P T 4 S- 0 0 0 0, 0.0 2,-1.9 0, 0.0 -2,-0.0 -0.219 84.1 -17.4 -57.7 138.4 0.6 69.7 5.5 86 87 A H T >> S+ 0 0 5 1,-0.2 3,-0.7 2,-0.0 4,-0.5 -0.121 108.1 93.9 74.6 -39.8 1.4 66.3 7.0 87 88 A V T 34 S+ 0 0 81 -2,-1.9 4,-0.2 1,-0.2 -1,-0.2 0.683 91.5 33.2 -68.9 -24.3 -0.9 66.4 10.1 88 89 A D T 3X S+ 0 0 55 -4,-0.6 4,-2.7 1,-0.1 -1,-0.2 0.505 94.3 90.1-105.6 -7.6 -4.0 64.7 8.8 89 90 A D H <> S+ 0 0 6 -3,-0.7 4,-1.7 1,-0.2 5,-0.2 0.761 81.2 54.8 -70.6 -30.0 -2.4 62.2 6.4 90 91 A E H X S+ 0 0 49 -4,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.958 116.8 37.3 -64.0 -50.5 -1.9 59.3 8.8 91 92 A A H > S+ 0 0 31 -4,-0.2 4,-2.5 2,-0.2 5,-0.2 0.918 117.1 50.3 -68.1 -46.4 -5.7 59.3 9.7 92 93 A D H X S+ 0 0 3 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.843 111.6 49.4 -61.9 -36.6 -7.0 60.1 6.2 93 94 A A H X S+ 0 0 0 -4,-1.7 4,-3.2 -5,-0.2 5,-0.2 0.913 110.3 50.5 -67.6 -43.9 -4.8 57.3 4.7 94 95 A E H X S+ 0 0 67 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.923 114.4 43.8 -59.2 -46.0 -6.1 54.9 7.4 95 96 A D H X S+ 0 0 27 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.847 115.0 49.5 -67.6 -37.2 -9.7 55.8 6.6 96 97 A T H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.927 111.4 48.1 -67.5 -45.3 -9.1 55.7 2.8 97 98 A L H X S+ 0 0 1 -4,-3.2 4,-2.1 2,-0.2 -2,-0.2 0.885 111.7 51.4 -61.7 -39.7 -7.4 52.3 3.0 98 99 A S H X S+ 0 0 46 -4,-2.1 4,-1.1 -5,-0.2 -2,-0.2 0.917 109.7 49.2 -63.1 -46.8 -10.3 51.0 5.1 99 100 A W H >X S+ 0 0 40 -4,-2.2 4,-0.8 2,-0.2 3,-0.6 0.916 110.5 50.0 -57.9 -47.2 -12.9 52.3 2.6 100 101 A I H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 6,-0.3 0.934 107.7 54.2 -58.1 -45.9 -11.0 50.7 -0.4 101 102 A L H 3< S+ 0 0 52 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.732 106.4 53.2 -60.8 -25.9 -10.8 47.3 1.5 102 103 A E H << S+ 0 0 158 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.654 87.3 107.0 -82.7 -18.4 -14.6 47.4 2.0 103 104 A Q S X< S- 0 0 52 -3,-1.3 3,-1.6 -4,-0.8 -3,-0.0 -0.299 76.5-124.1 -71.4 147.9 -15.4 47.9 -1.7 104 105 A A T 3 S+ 0 0 97 1,-0.3 -1,-0.1 -71,-0.1 -4,-0.0 0.785 110.2 53.2 -51.3 -33.5 -16.9 45.2 -4.0 105 106 A W T 3 S+ 0 0 33 -72,-0.1 -71,-2.9 -5,-0.1 2,-0.5 0.472 89.3 89.3 -91.8 -2.4 -14.0 45.6 -6.4 106 107 A C E < -c 34 0A 12 -3,-1.6 4,-0.1 -73,-0.3 -70,-0.0 -0.860 58.0-159.0-100.4 127.2 -11.1 45.2 -3.9 107 108 A D E - 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0 0 0 323,-0.1 -1,-0.3 328,-0.0 2,-0.3 -0.879 62.5-110.5-106.5 144.7 19.8 74.4 9.5 157 158 A L - 0 0 3 -2,-0.4 375,-2.4 1,-0.1 2,-1.8 -0.540 17.6-135.1 -71.2 130.2 16.5 75.4 7.8 158 159 A S > + 0 0 4 -8,-2.9 4,-2.2 -2,-0.3 373,-0.2 -0.625 35.6 175.4 -80.6 78.9 16.2 74.4 4.2 159 160 A V H > + 0 0 0 -2,-1.8 4,-2.6 1,-0.2 5,-0.3 0.882 69.4 49.9 -63.7 -41.1 14.8 77.8 3.4 160 161 A E H > S+ 0 0 0 369,-2.0 4,-2.3 1,-0.2 5,-0.3 0.900 111.4 51.2 -64.5 -37.1 14.6 77.5 -0.5 161 162 A A H > S+ 0 0 1 369,-0.3 4,-2.4 368,-0.3 5,-0.3 0.957 112.5 46.4 -61.3 -49.4 12.7 74.2 -0.1 162 163 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 -12,-0.2 -2,-0.2 0.928 116.9 40.9 -61.5 -50.0 10.2 75.8 2.4 163 164 A L H X S+ 0 0 3 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.897 116.7 48.6 -70.0 -40.3 9.5 79.0 0.4 164 165 A G H X S+ 0 0 0 -4,-2.3 4,-2.3 -5,-0.3 -2,-0.2 0.928 114.3 44.7 -64.0 -47.6 9.3 77.3 -3.0 165 166 A W H X S+ 0 0 12 -4,-2.4 4,-3.0 -5,-0.3 5,-0.3 0.919 112.6 52.0 -64.0 -44.4 7.0 74.5 -1.9 166 167 A S H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.3 -1,-0.2 0.896 110.6 48.3 -58.0 -42.9 4.8 77.0 0.0 167 168 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.889 112.8 48.7 -65.9 -39.9 4.5 79.1 -3.1 168 169 A L H X S+ 0 0 73 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.944 116.2 41.4 -63.3 -50.0 3.7 76.0 -5.2 169 170 A I H X S+ 0 0 4 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.869 110.6 59.3 -66.1 -38.7 1.0 74.8 -2.8 170 171 A G H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.3 -1,-0.2 0.895 102.7 52.1 -52.6 -46.2 -0.2 78.4 -2.3 171 172 A T H X S+ 0 0 45 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.893 111.4 47.9 -58.3 -42.2 -0.9 78.5 -6.1 172 173 A G H X S+ 0 0 12 -4,-1.5 4,-2.3 1,-0.2 -95,-0.3 0.899 107.8 54.8 -63.4 -43.2 -2.9 75.3 -5.6 173 174 A L H X S+ 0 0 33 -4,-2.7 4,-0.5 2,-0.2 -2,-0.2 0.854 109.8 46.5 -61.7 -37.7 -4.8 76.6 -2.6 174 175 A I H >< S+ 0 0 4 -4,-1.9 3,-1.3 2,-0.2 -1,-0.2 0.958 113.0 48.5 -68.6 -50.8 -6.0 79.7 -4.6 175 176 A T H 3< S+ 0 0 90 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.847 112.0 52.2 -54.1 -37.2 -7.0 77.6 -7.6 176 177 A S H 3< S+ 0 0 27 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.615 86.4 126.3 -71.9 -18.7 -8.9 75.2 -5.3 177 178 A R S << S- 0 0 52 -3,-1.3 3,-0.1 -4,-0.5 -3,-0.1 0.138 71.7-110.7 -65.5 161.1 -11.0 77.7 -3.4 178 179 A S S S- 0 0 94 1,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.910 97.1 -12.4 -43.5 -57.8 -14.8 78.0 -2.8 179 180 A D S S- 0 0 128 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.988 86.2 -85.3-152.9 144.9 -15.2 81.1 -5.1 180 181 A A - 0 0 95 -2,-0.3 -5,-0.0 -3,-0.1 -6,-0.0 -0.180 42.5-149.1 -57.2 137.3 -12.7 83.5 -6.8 181 182 A R > - 0 0 119 -7,-0.1 3,-1.3 1,-0.1 4,-0.5 -0.739 21.8-119.8-106.5 154.2 -11.6 86.4 -4.6 182 183 A P T 3 S+ 0 0 129 0, 0.0 3,-0.4 0, 0.0 4,-0.4 0.820 114.7 51.4 -61.8 -29.7 -10.6 90.0 -5.8 183 184 A E T 3> S+ 0 0 79 1,-0.2 4,-2.1 2,-0.1 5,-0.1 0.487 85.5 89.1 -85.7 -4.9 -7.1 89.5 -4.3 184 185 A D H <> S+ 0 0 13 -3,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.910 83.8 53.3 -58.4 -47.0 -6.5 86.2 -6.1 185 186 A A H > S+ 0 0 70 -4,-0.5 4,-1.6 -3,-0.4 -1,-0.2 0.911 112.7 42.7 -57.3 -47.9 -5.0 87.8 -9.2 186 187 A A H > S+ 0 0 53 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.841 111.0 56.4 -68.2 -35.8 -2.4 89.8 -7.3 187 188 A D H X S+ 0 0 3 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.887 105.1 52.1 -62.1 -40.9 -1.6 86.8 -5.1 188 189 A F H X S+ 0 0 74 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.902 108.2 51.2 -61.4 -45.8 -0.8 84.7 -8.1 189 190 A V H X S+ 0 0 105 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.916 111.8 46.9 -55.5 -46.7 1.6 87.4 -9.4 190 191 A Q H X S+ 0 0 92 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.858 111.2 50.8 -67.0 -38.1 3.4 87.5 -6.0 191 192 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.904 110.3 50.5 -65.3 -40.9 3.6 83.7 -5.8 192 193 A A H X S+ 0 0 45 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.860 106.4 55.7 -62.4 -36.9 5.1 83.7 -9.3 193 194 A A H < S+ 0 0 58 -4,-1.9 4,-0.4 2,-0.2 -1,-0.2 0.848 108.3 47.9 -65.4 -36.1 7.6 86.4 -8.2 194 195 A I H >< S+ 0 0 21 -4,-1.5 3,-1.3 2,-0.2 7,-0.3 0.946 111.7 49.1 -66.9 -48.7 8.7 84.1 -5.4 195 196 A L H 3< S+ 0 0 61 -4,-2.3 3,-0.4 1,-0.3 -2,-0.2 0.810 110.8 50.8 -64.5 -30.2 9.1 81.1 -7.7 196 197 A N T 3< S+ 0 0 147 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.572 127.1 23.0 -77.4 -12.0 11.1 83.2 -10.2 197 198 A D <> + 0 0 90 -3,-1.3 4,-2.2 -4,-0.4 -1,-0.2 -0.423 65.2 159.2-157.6 66.8 13.5 84.4 -7.5 198 199 A V H > S+ 0 0 3 -3,-0.4 4,-2.5 1,-0.2 5,-0.1 0.869 79.3 54.7 -67.8 -37.2 13.6 82.0 -4.5 199 200 A A H > S+ 0 0 20 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.883 108.8 49.7 -62.7 -40.0 17.0 83.3 -3.3 200 201 A G H >> S+ 0 0 26 2,-0.2 3,-0.8 1,-0.2 4,-0.6 0.931 111.2 48.3 -60.3 -48.6 15.6 86.9 -3.3 201 202 A A H >< S+ 0 0 16 -4,-2.2 3,-0.8 -7,-0.3 -2,-0.2 0.893 112.2 49.9 -58.3 -41.0 12.5 85.7 -1.3 202 203 A A H 3< S+ 0 0 3 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.630 99.8 67.6 -72.2 -15.5 14.8 83.9 1.1 203 204 A S H << S+ 0 0 46 -3,-0.8 -1,-0.2 -4,-0.7 -2,-0.2 0.624 73.8 109.2 -83.7 -16.1 17.0 87.0 1.6 204 205 A V << - 0 0 64 -3,-0.8 5,-0.1 -4,-0.6 -3,-0.0 -0.278 68.3-116.1 -58.0 141.5 14.3 89.0 3.4 205 206 A T S S+ 0 0 36 1,-0.2 340,-0.2 2,-0.1 2,-0.1 -0.999 97.4 38.1-132.8 139.3 14.9 89.7 7.1 206 207 A P S > S- 0 0 12 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.516 79.6-157.9 -69.7 143.8 13.4 88.8 9.4 207 208 A L T 3 S+ 0 0 14 337,-0.4 336,-0.2 334,-0.3 335,-0.1 0.844 86.5 65.2 -58.1 -35.6 12.9 85.5 7.6 208 209 A A T 3 S+ 0 0 5 334,-2.7 2,-1.0 17,-0.1 -1,-0.3 0.541 79.4 89.7 -70.2 -9.5 9.8 84.8 9.7 209 210 A E < + 0 0 118 -3,-1.6 -1,-0.1 333,-0.2 -5,-0.0 -0.797 47.0 156.0 -94.0 102.1 7.8 87.7 8.3 210 211 A Q > - 0 0 25 -2,-1.0 4,-2.2 1,-0.2 5,-0.3 -0.809 16.0-179.5-129.8 86.3 6.0 86.3 5.3 211 212 A P H > S+ 0 0 113 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.943 83.0 31.4 -57.7 -54.0 3.0 88.4 4.6 212 213 A L H >> S+ 0 0 11 2,-0.2 4,-2.4 3,-0.1 3,-0.5 0.972 125.7 39.8 -67.8 -58.7 1.7 86.4 1.6 213 214 A L H 3> S+ 0 0 2 1,-0.2 4,-3.0 2,-0.2 7,-0.3 0.886 114.8 53.4 -64.2 -40.4 2.9 82.9 2.4 214 215 A G H 3< S+ 0 0 21 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.753 112.2 46.3 -63.9 -27.3 2.0 83.2 6.1 215 216 A R H << S+ 0 0 128 -4,-0.9 -2,-0.2 -3,-0.5 -1,-0.2 0.901 117.2 41.1 -79.3 -47.4 -1.5 84.3 5.2 216 217 A L H < S+ 0 0 27 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.895 136.4 14.6 -68.9 -39.3 -2.1 81.5 2.6 217 218 A I >< - 0 0 5 -4,-3.0 3,-2.7 -5,-0.2 4,-0.3 -0.636 64.2-176.9-142.4 77.4 -0.5 78.8 4.6 218 219 A P T >> S+ 0 0 65 0, 0.0 4,-2.7 0, 0.0 3,-1.6 0.756 79.7 74.3 -44.9 -36.4 0.1 79.7 8.4 219 220 A W H 3>>S+ 0 0 20 1,-0.3 4,-1.8 2,-0.2 5,-1.8 0.784 80.1 72.1 -44.6 -37.3 1.8 76.4 8.9 220 221 A V H <4>S+ 0 0 0 -3,-2.7 5,-2.1 -7,-0.3 -1,-0.3 0.850 117.6 18.1 -52.9 -37.1 4.9 77.8 7.0 221 222 A I H <4>S+ 0 0 16 -3,-1.6 5,-2.5 -4,-0.3 -2,-0.2 0.859 123.9 54.9 -98.0 -52.2 5.6 80.0 10.1 222 223 A D H <5S+ 0 0 102 -4,-2.7 -3,-0.2 3,-0.1 -2,-0.1 0.851 128.5 14.2 -57.2 -41.2 3.6 78.4 13.0 223 224 A Q T X5S+ 0 0 35 -4,-1.8 4,-0.7 -5,-0.2 -3,-0.2 0.880 133.6 32.4 -95.3 -61.1 5.2 75.0 12.5 224 225 A V T >4> - 0 0 38 -2,-2.2 4,-1.9 -4,-0.1 3,-1.5 -0.061 61.7 -71.0 -95.8-167.9 11.3 69.2 19.3 232 233 A E H 3> S+ 0 0 140 1,-0.3 4,-1.6 2,-0.2 -2,-0.0 0.786 125.7 62.9 -60.3 -30.1 8.0 67.5 20.2 233 234 A S H 34 S+ 0 0 30 1,-0.2 -1,-0.3 2,-0.2 4,-0.3 0.800 109.7 41.3 -62.9 -30.3 6.1 69.3 17.4 234 235 A W H X> S+ 0 0 3 -3,-1.5 3,-1.4 2,-0.2 4,-1.0 0.881 109.0 55.6 -84.2 -44.4 8.4 67.5 14.9 235 236 A Q H 3< S+ 0 0 75 -4,-1.9 3,-0.3 1,-0.3 -2,-0.2 0.830 98.3 67.6 -56.1 -32.4 8.4 64.0 16.5 236 237 A S T 3< S+ 0 0 89 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.725 110.3 32.1 -60.5 -30.2 4.6 64.1 16.3 237 238 A I T <4 S+ 0 0 13 -3,-1.4 -1,-0.2 -4,-0.3 2,-0.2 0.461 98.0 107.9-104.0 -6.6 4.7 63.9 12.5 238 239 A S < + 0 0 15 -4,-1.0 -94,-0.2 -3,-0.3 4,-0.1 -0.522 40.2 179.8 -75.3 138.1 7.9 61.8 12.4 239 240 A L >> + 0 0 0 -96,-2.8 3,-1.4 -2,-0.2 4,-0.7 0.560 54.7 97.5-107.7 -15.5 7.4 58.1 11.3 240 241 A F H >> S+ 0 0 29 -97,-1.5 3,-1.4 1,-0.3 4,-0.6 0.809 79.4 51.2 -55.4 -46.2 11.1 57.0 11.5 241 242 A E H 34 S+ 0 0 168 1,-0.3 3,-0.3 2,-0.2 -1,-0.3 0.796 109.5 54.5 -63.7 -25.7 11.2 55.4 14.9 242 243 A R H X4 S+ 0 0 101 -3,-1.4 3,-0.7 1,-0.2 -1,-0.3 0.635 90.7 75.9 -79.1 -15.4 8.1 53.3 14.0 243 244 A L H X< S+ 0 0 0 -3,-1.4 3,-1.4 -4,-0.7 -1,-0.2 0.829 83.1 64.7 -66.1 -35.1 9.8 51.9 10.8 244 245 A G T 3< S+ 0 0 39 -4,-0.6 -1,-0.2 -3,-0.3 -2,-0.1 0.748 103.7 47.2 -60.9 -26.8 11.9 49.4 12.6 245 246 A G T < S+ 0 0 75 -3,-0.7 -1,-0.3 -4,-0.2 -2,-0.2 0.418 92.8 101.2 -96.1 -0.7 8.9 47.5 13.8 246 247 A L < - 0 0 28 -3,-1.4 28,-0.1 -4,-0.2 -119,-0.1 -0.415 50.5-166.2 -78.9 159.4 7.1 47.4 10.5 247 248 A A + 0 0 70 -2,-0.1 29,-0.2 2,-0.1 -1,-0.1 -0.232 43.6 131.4-134.8 43.7 7.1 44.3 8.2 248 249 A T - 0 0 21 27,-0.1 -113,-0.1 -113,-0.0 27,-0.1 -0.881 59.2-122.2-104.1 121.0 5.9 46.1 5.0 249 250 A P - 0 0 15 0, 0.0 -113,-2.1 0, 0.0 2,-0.4 -0.347 33.5-166.1 -55.6 138.5 7.7 45.5 1.7 250 251 A A E -gi 136 277B 0 26,-1.2 28,-2.5 -115,-0.2 2,-0.8 -0.991 22.8-155.6-138.8 126.1 8.9 48.8 0.3 251 252 A L E - i 0 278B 1 -115,-2.2 2,-0.5 -2,-0.4 28,-0.2 -0.885 28.8-164.6 -96.7 103.3 10.3 49.6 -3.2 252 253 A I E - i 0 279B 1 26,-2.8 28,-2.1 -2,-0.8 2,-0.4 -0.801 10.6-172.1-103.8 123.6 12.4 52.7 -2.4 253 254 A T E +hi 139 280B 4 -115,-1.6 -113,-2.5 -2,-0.5 -112,-0.5 -0.903 10.8 166.8-111.9 142.1 13.6 55.1 -5.1 254 255 A A E - i 0 281B 0 26,-2.4 28,-1.8 -2,-0.4 2,-0.4 -0.914 25.1-137.0-142.5 168.6 16.0 58.0 -4.6 255 256 A G E > - i 0 282B 0 -2,-0.3 3,-1.8 26,-0.2 6,-0.2 -0.998 19.3-131.9-130.3 140.2 18.2 60.4 -6.6 256 257 A W E 3 S+ 0 0 2 26,-2.5 252,-0.2 -2,-0.4 29,-0.1 0.777 112.5 36.4 -58.8 -27.8 21.8 61.4 -5.7 257 258 A Y E 3 S+ i 0 285B 2 27,-1.8 29,-0.5 25,-0.2 2,-0.4 0.131 92.5 118.3-111.3 18.8 20.9 65.1 -6.2 258 259 A D X - 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