==== 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 03-JUN-08 3DCI . COMPND 2 MOLECULE: ARYLESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR.; . AUTHOR M.E.CUFF,X.XU,H.ZHENG,T.A.BINKOWSKI,A.EDWARDS,A.SAVCHENKO, . 624 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24207.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 420 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 81 13.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 1 0.2 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 . 37 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 31.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.9 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 6 0 0 0 1 2 0 0 6 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 3 6 0 3 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 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 3 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 X 0 0 151 0, 0.0 40,-0.2 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 136.1 41.5 42.7 20.4 2 2 A K E -a 41 0A 89 38,-2.5 40,-2.4 78,-0.0 2,-0.4 -0.367 360.0-135.1 -73.2 157.8 40.0 45.7 18.7 3 3 A T E -a 42 0A 24 38,-0.2 78,-2.3 -2,-0.1 79,-1.5 -0.979 19.0-170.7-125.1 139.7 39.1 48.7 21.0 4 4 A V E -ab 43 82A 0 38,-2.7 40,-3.0 -2,-0.4 2,-0.5 -0.976 15.4-146.8-133.1 130.2 35.9 50.7 20.7 5 5 A L E -ab 44 83A 0 77,-2.5 79,-3.2 -2,-0.4 2,-0.8 -0.901 9.6-160.1 -97.7 124.8 34.8 53.9 22.4 6 6 A A E -ab 45 84A 0 38,-2.6 40,-2.7 -2,-0.5 2,-0.5 -0.856 18.3-177.4-106.4 97.7 31.1 54.1 23.1 7 7 A F E +ab 46 85A 0 77,-2.9 79,-2.2 -2,-0.8 2,-0.2 -0.829 22.0 104.7-109.8 120.8 30.4 57.8 23.5 8 8 A G E -ab 47 86A 0 38,-2.3 40,-2.1 -2,-0.5 79,-0.2 -0.828 55.4 -86.8-165.1-159.8 27.0 59.1 24.4 9 9 A D S >> S- 0 0 1 77,-0.7 4,-2.5 38,-0.3 3,-1.3 -0.054 74.9 -48.7-113.1-151.1 24.5 60.6 26.9 10 10 A S H 3>>S+ 0 0 13 38,-0.5 4,-2.6 1,-0.3 5,-2.0 0.760 132.1 63.3 -63.4 -20.9 22.1 59.0 29.4 11 11 A L H 345S+ 0 0 3 3,-0.2 18,-0.4 2,-0.2 -1,-0.3 0.829 111.0 39.3 -67.9 -27.3 20.8 56.6 26.7 12 12 A T H <45S+ 0 0 1 -3,-1.3 -2,-0.2 74,-0.2 35,-0.2 0.847 114.0 51.7 -89.3 -41.8 24.4 55.2 26.7 13 13 A W H <5S- 0 0 80 -4,-2.5 -2,-0.2 33,-0.1 -3,-0.2 0.900 117.6-120.5 -52.2 -43.4 24.8 55.5 30.5 14 14 A G T <5 - 0 0 0 -4,-2.6 9,-2.8 -5,-0.2 2,-0.4 0.867 36.0-169.7 99.4 59.3 21.5 53.5 30.6 15 15 A A B < -E 22 0B 11 -5,-2.0 173,-0.5 7,-0.2 7,-0.2 -0.665 22.6-125.4 -83.5 130.6 18.9 55.7 32.5 16 16 A D > - 0 0 45 5,-2.6 4,-1.8 -2,-0.4 173,-0.1 -0.566 15.3-135.4 -66.4 131.0 15.7 54.1 33.5 17 17 A P T 4 S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 170,-0.1 0.869 99.9 36.4 -58.3 -37.6 12.7 56.2 32.1 18 18 A A T 4 S+ 0 0 74 1,-0.1 171,-0.0 3,-0.1 -3,-0.0 0.967 131.7 21.1 -78.6 -59.3 10.8 56.0 35.5 19 19 A T T 4 S- 0 0 91 2,-0.1 3,-0.1 1,-0.0 -1,-0.1 0.717 85.9-133.9 -89.0 -25.5 13.4 56.1 38.2 20 20 A G < + 0 0 41 -4,-1.8 2,-0.1 1,-0.3 3,-0.1 0.406 64.3 130.1 78.6 -2.3 16.4 57.7 36.4 21 21 A L - 0 0 119 -6,-0.1 -5,-2.6 1,-0.1 -1,-0.3 -0.406 67.7 -84.2 -81.1 160.8 18.6 55.0 38.0 22 22 A R B -E 15 0B 100 -7,-0.2 -7,-0.2 -2,-0.1 -8,-0.1 -0.375 38.7-119.3 -72.1 137.4 21.0 53.0 35.9 23 23 A H - 0 0 6 -9,-2.8 5,-0.1 1,-0.1 -1,-0.1 -0.426 47.0 -83.8 -62.2 150.2 19.9 49.8 34.0 24 24 A P >> - 0 0 68 0, 0.0 3,-2.5 0, 0.0 4,-0.5 -0.204 41.9-113.4 -51.2 144.9 21.7 46.6 35.0 25 25 A V G >4 S+ 0 0 70 1,-0.3 3,-1.5 2,-0.2 6,-0.2 0.851 114.6 66.5 -56.5 -36.6 25.0 46.2 33.2 26 26 A E G 34 S+ 0 0 126 1,-0.3 -1,-0.3 5,-0.1 9,-0.0 0.636 106.4 42.3 -54.8 -22.0 23.6 43.2 31.2 27 27 A H G <4 S+ 0 0 55 -3,-2.5 -1,-0.3 -13,-0.1 2,-0.2 0.463 85.2 109.7-108.2 -4.0 21.2 45.6 29.5 28 28 A R S S+ 0 0 1 -18,-0.4 4,-3.0 1,-0.2 5,-0.2 0.878 104.1 50.3 -64.3 -40.9 24.2 48.9 25.0 30 30 A P H > S+ 0 0 3 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.925 115.0 43.8 -60.6 -43.1 28.0 49.2 25.3 31 31 A D H > S+ 0 0 61 -6,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.853 115.2 49.4 -64.5 -41.3 28.2 46.1 27.5 32 32 A V H X S+ 0 0 8 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.953 110.0 50.8 -61.1 -50.4 25.7 44.2 25.3 33 33 A L H X S+ 0 0 0 -4,-3.0 4,-1.9 -5,-0.2 -2,-0.2 0.917 111.5 48.5 -53.8 -46.6 27.7 45.2 22.2 34 34 A E H X>S+ 0 0 66 -4,-2.1 5,-0.6 2,-0.2 4,-0.6 0.921 111.4 48.5 -60.8 -47.6 30.9 43.9 23.8 35 35 A A H ><5S+ 0 0 64 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.898 110.9 52.5 -58.7 -40.3 29.3 40.6 24.9 36 36 A E H 3<5S+ 0 0 71 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.861 102.5 57.0 -63.8 -37.5 27.9 40.2 21.3 37 37 A L H ><5S- 0 0 7 -4,-1.9 3,-1.9 -5,-0.2 -1,-0.2 0.565 98.8-148.8 -76.1 -10.3 31.4 40.7 19.8 38 38 A A T <<5 - 0 0 84 -3,-0.8 -3,-0.1 -4,-0.6 -2,-0.1 0.803 66.4 -32.1 55.6 47.8 32.5 37.8 21.9 39 39 A G T 3 - 0 0 41 -40,-2.1 3,-2.2 -2,-0.6 -38,-0.5 -0.941 28.0-118.3-118.6 121.4 27.1 60.9 30.5 49 49 A G T 3 S+ 0 0 35 -2,-0.5 13,-0.2 -40,-0.3 -40,-0.0 -0.270 99.8 14.4 -56.0 123.4 23.6 62.1 31.5 50 50 A G T 3 S+ 0 0 7 1,-0.3 -1,-0.3 10,-0.1 9,-0.1 0.377 87.3 157.2 93.3 -2.2 22.8 65.5 29.8 51 51 A R < - 0 0 15 -3,-2.2 39,-0.4 -43,-0.1 37,-0.4 -0.319 21.2-166.2 -64.6 137.7 25.7 65.3 27.3 52 52 A T B -f 65 0C 0 12,-2.6 14,-0.7 3,-0.3 5,-0.1 -0.622 33.3-107.9-110.2 169.7 25.4 67.4 24.1 53 53 A T S S- 0 0 0 -2,-0.2 14,-0.5 13,-0.1 -1,-0.1 0.974 100.1 -25.4 -63.5 -54.3 27.4 67.2 20.9 54 54 A C S S+ 0 0 0 12,-0.2 213,-0.5 11,-0.1 2,-0.4 0.099 104.9 112.1-153.7 29.7 29.3 70.5 21.5 55 55 A Y - 0 0 15 9,-0.3 -3,-0.3 211,-0.1 11,-0.2 -0.908 62.7-122.7-118.3 131.4 27.2 72.8 23.6 56 56 A D + 0 0 53 -2,-0.4 2,-0.3 9,-0.1 -2,-0.1 -0.456 31.4 174.8 -65.6 144.7 28.0 73.8 27.2 57 57 A D - 0 0 4 -2,-0.1 7,-0.5 -5,-0.1 3,-0.5 -0.806 13.1-176.8-152.6 108.5 25.3 73.0 29.7 58 58 A H + 0 0 49 414,-0.6 415,-0.1 -2,-0.3 5,-0.1 0.191 58.5 100.3 -93.7 18.6 26.0 73.7 33.4 59 59 A A S S+ 0 0 9 -9,-0.1 -1,-0.2 468,-0.0 468,-0.1 0.511 75.5 62.2 -84.1 -1.8 22.7 72.2 34.8 60 60 A G S S- 0 0 7 -3,-0.5 4,-0.1 2,-0.3 -10,-0.1 -0.547 94.3-103.6-115.4 177.0 24.3 68.9 35.8 61 61 A P S S+ 0 0 106 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.559 103.1 39.3 -78.3 -9.8 27.0 67.9 38.3 62 62 A A S S- 0 0 53 -13,-0.2 -2,-0.3 0, 0.0 -3,-0.0 -0.967 101.7 -77.6-138.1 156.3 29.6 67.3 35.5 63 63 A C - 0 0 78 -2,-0.3 -5,-0.1 1,-0.1 -12,-0.1 -0.204 35.5-168.1 -50.8 130.6 30.5 69.0 32.2 64 64 A R + 0 0 36 -7,-0.5 -12,-2.6 -13,-0.1 2,-0.7 0.414 46.8 118.1-106.9 1.7 28.1 68.2 29.4 65 65 A N B > -f 52 0C 0 -14,-0.2 4,-1.7 1,-0.2 5,-0.2 -0.590 50.3-159.4 -75.3 112.4 30.0 69.5 26.4 66 66 A G H > S+ 0 0 0 -14,-0.7 4,-2.0 -2,-0.7 -12,-0.2 0.831 84.7 56.7 -62.6 -34.4 30.6 66.5 24.3 67 67 A A H > S+ 0 0 0 -14,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.902 108.2 45.7 -68.4 -40.6 33.5 67.9 22.3 68 68 A R H > S+ 0 0 84 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.921 117.3 44.6 -66.9 -44.3 35.7 68.6 25.4 69 69 A A H X S+ 0 0 23 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.788 108.3 58.2 -69.4 -32.1 34.9 65.2 26.9 70 70 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.926 103.8 52.4 -64.3 -42.9 35.5 63.5 23.6 71 71 A E H X S+ 0 0 66 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.896 111.6 46.1 -57.3 -43.6 39.0 64.8 23.5 72 72 A V H X S+ 0 0 92 -4,-1.4 4,-2.6 1,-0.2 -1,-0.2 0.901 112.3 51.1 -65.4 -43.0 39.6 63.5 27.0 73 73 A A H X S+ 0 0 6 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.869 108.9 51.1 -59.3 -44.5 38.1 60.1 26.1 74 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.930 113.4 45.0 -62.0 -43.0 40.3 59.9 23.0 75 75 A S H < S+ 0 0 63 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.902 113.7 49.1 -68.7 -39.1 43.4 60.6 25.0 76 76 A C H < S+ 0 0 88 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.824 123.9 29.0 -67.8 -31.6 42.4 58.2 27.8 77 77 A H H < S+ 0 0 46 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.536 90.9 155.3-116.4 -9.2 41.6 55.3 25.5 78 78 A X < + 0 0 38 -4,-2.0 2,-0.1 -5,-0.2 3,-0.0 -0.294 48.0 64.4 -56.1 149.8 43.8 55.7 22.5 79 79 A P S S+ 0 0 76 0, 0.0 2,-0.4 0, 0.0 46,-0.1 0.430 77.6 170.4 -73.0 137.9 44.8 53.8 20.4 80 80 A L - 0 0 5 44,-0.5 -76,-0.2 1,-0.1 3,-0.1 -0.903 32.0-162.1-118.3 142.1 41.2 53.2 19.4 81 81 A D S S+ 0 0 59 -78,-2.3 46,-2.5 -2,-0.4 2,-0.3 0.787 79.8 13.7 -90.3 -30.0 40.0 51.2 16.3 82 82 A L E -bc 4 127A 0 -79,-1.5 -77,-2.5 44,-0.3 2,-0.5 -0.996 56.1-158.2-149.4 137.9 36.5 52.7 16.4 83 83 A V E -bc 5 128A 0 44,-2.4 46,-2.5 -2,-0.3 2,-0.5 -0.980 11.9-165.8-112.7 132.0 34.6 55.5 18.0 84 84 A I E -bc 6 129A 0 -79,-3.2 -77,-2.9 -2,-0.5 2,-0.5 -0.972 6.0-168.7-114.8 127.7 30.8 55.2 18.2 85 85 A I E +bc 7 130A 0 44,-2.4 46,-2.9 -2,-0.5 2,-0.5 -0.974 13.0 178.2-123.9 119.7 28.8 58.3 19.0 86 86 A X E +bc 8 131A 0 -79,-2.2 -77,-0.7 -2,-0.5 2,-0.3 -0.924 34.4 126.9-115.7 101.9 25.1 58.4 19.9 87 87 A L + 0 0 0 44,-0.7 -35,-0.1 -2,-0.5 -2,-0.1 -0.946 17.0 90.3-149.0 162.3 24.1 62.0 20.7 88 88 A G > + 0 0 0 -37,-0.4 4,-1.0 -2,-0.3 15,-0.1 -0.003 61.5 97.3 137.2 -29.8 21.6 64.6 19.7 89 89 A T T 4 S+ 0 0 8 1,-0.2 -37,-0.1 2,-0.2 3,-0.1 0.822 95.0 38.8 -55.9 -37.4 18.7 64.0 22.2 90 90 A N T >4 S+ 0 0 7 -39,-0.4 3,-1.4 1,-0.2 6,-0.3 0.740 105.7 66.1 -85.6 -23.9 20.0 66.9 24.4 91 91 A D T 34 S+ 0 0 0 1,-0.3 8,-0.4 -40,-0.2 7,-0.4 0.694 97.7 56.5 -69.2 -20.6 21.0 69.1 21.5 92 92 A I T 3< S+ 0 0 1 -4,-1.0 57,-0.4 6,-0.2 -1,-0.3 0.348 79.8 115.5 -94.5 4.2 17.3 69.4 20.6 93 93 A K S X >S- 0 0 35 -3,-1.4 5,-1.8 55,-0.1 3,-1.2 -0.417 82.8-111.6 -59.7 149.5 16.4 70.7 24.1 94 94 A P G > 5S+ 0 0 16 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.854 115.3 63.3 -52.3 -39.2 15.1 74.3 23.9 95 95 A V G 3 5S+ 0 0 20 1,-0.3 420,-0.2 2,-0.1 421,-0.1 0.818 106.0 45.8 -60.0 -29.7 18.2 75.7 25.6 96 96 A H G < 5S- 0 0 8 -3,-1.2 -1,-0.3 -6,-0.3 3,-0.2 0.216 138.0 -79.4 -99.3 9.4 20.3 74.5 22.7 97 97 A G T < 5 - 0 0 20 -3,-2.0 -2,-0.1 -4,-0.1 -5,-0.1 0.113 49.2-110.5 120.9 -18.7 17.9 75.8 20.1 98 98 A G S > S- 0 0 85 -8,-0.4 4,-0.6 -6,-0.2 3,-0.5 -0.840 80.0-117.8-136.5 161.7 16.1 71.9 16.5 100 100 A A H 3> S+ 0 0 0 -2,-0.3 4,-2.4 1,-0.2 3,-0.4 0.735 99.9 77.6 -70.4 -25.1 18.1 69.2 14.6 101 101 A E H 3> S+ 0 0 35 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.883 93.6 50.1 -53.4 -47.5 20.5 71.8 13.0 102 102 A A H <> S+ 0 0 11 -3,-0.5 4,-1.9 1,-0.2 -1,-0.3 0.848 109.8 51.5 -62.5 -35.4 22.5 72.2 16.2 103 103 A A H X S+ 0 0 0 -4,-0.6 4,-2.5 -3,-0.4 -2,-0.2 0.933 111.5 45.0 -68.7 -46.6 22.8 68.4 16.5 104 104 A V H X S+ 0 0 27 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.916 113.8 50.4 -64.5 -42.6 24.1 67.8 13.0 105 105 A S H X S+ 0 0 53 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.894 113.1 46.8 -57.0 -43.5 26.6 70.8 13.3 106 106 A G H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.901 110.0 52.1 -68.6 -42.4 27.8 69.4 16.6 107 107 A X H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.862 107.5 52.9 -60.8 -38.2 28.1 65.9 15.2 108 108 A R H X S+ 0 0 79 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.924 108.5 50.9 -62.1 -42.8 30.2 67.3 12.3 109 109 A R H X S+ 0 0 35 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.938 110.1 48.9 -61.4 -42.9 32.5 69.0 14.9 110 110 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.912 108.9 53.2 -64.0 -40.1 32.9 65.7 16.8 111 111 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.940 109.1 49.3 -56.3 -47.3 33.7 63.8 13.5 112 112 A Q H X S+ 0 0 58 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.882 109.5 52.4 -61.5 -40.1 36.4 66.4 12.8 113 113 A I H X S+ 0 0 5 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.943 110.7 46.3 -59.6 -48.5 37.8 66.0 16.3 114 114 A V H < S+ 0 0 1 -4,-2.6 3,-0.2 1,-0.2 -2,-0.2 0.920 115.4 48.0 -59.7 -46.2 38.1 62.2 15.9 115 115 A E H < S+ 0 0 68 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.859 121.8 31.4 -60.7 -41.5 39.7 62.6 12.4 116 116 A T H < S+ 0 0 95 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.442 83.0 129.5-109.1 0.8 42.3 65.2 13.4 117 117 A F < - 0 0 42 -4,-1.5 2,-1.3 -3,-0.2 -3,-0.0 -0.124 67.9-110.0 -55.5 150.3 43.2 64.4 17.0 118 118 A I - 0 0 104 2,-0.0 2,-0.2 7,-0.0 -1,-0.1 -0.721 48.7-172.3 -85.3 93.8 46.9 64.0 18.0 119 119 A Y - 0 0 2 -2,-1.3 6,-0.1 3,-0.3 -44,-0.1 -0.507 27.9-103.3 -86.1 154.4 47.0 60.3 18.6 120 120 A K S S+ 0 0 157 1,-0.3 2,-0.1 -2,-0.2 -2,-0.0 -0.974 120.5 25.7-114.3 107.5 49.9 58.2 20.0 121 121 A P S > S- 0 0 73 0, 0.0 3,-1.9 0, 0.0 -1,-0.3 0.685 94.6-138.9 -78.8 166.2 50.9 57.0 17.5 122 122 A R T 3 S+ 0 0 147 1,-0.3 -3,-0.3 -2,-0.1 -2,-0.1 0.769 100.4 61.7 -60.5 -28.2 49.8 59.5 14.9 123 123 A E T 3 S+ 0 0 165 1,-0.2 2,-2.1 -4,-0.1 -1,-0.3 0.612 77.0 94.5 -73.8 -15.9 48.7 56.7 12.6 124 124 A A < + 0 0 22 -3,-1.9 -44,-0.5 2,-0.0 -1,-0.2 -0.276 50.0 157.9 -78.1 56.9 46.1 55.3 15.0 125 125 A V - 0 0 77 -2,-2.1 -10,-0.1 -46,-0.1 2,-0.1 -0.691 34.4-136.3 -84.0 120.8 43.1 57.2 13.6 126 126 A P - 0 0 8 0, 0.0 -44,-0.3 0, 0.0 -45,-0.2 -0.396 10.9-115.0 -74.4 158.4 39.9 55.4 14.5 127 127 A K E -c 82 0A 115 -46,-2.5 -44,-2.4 -2,-0.1 2,-0.4 -0.366 33.4-133.8 -74.6 165.5 36.9 54.7 12.3 128 128 A L E -c 83 0A 0 -46,-0.2 42,-1.9 -2,-0.1 2,-0.5 -0.994 18.5-169.4-132.6 134.0 33.7 56.5 13.2 129 129 A L E -cd 84 170A 0 -46,-2.5 -44,-2.4 -2,-0.4 2,-0.5 -0.991 14.3-155.3-121.1 115.4 30.1 55.2 13.5 130 130 A I E -cd 85 171A 0 40,-2.7 42,-2.1 -2,-0.5 2,-0.5 -0.846 12.5-162.7 -91.3 122.6 27.5 58.0 13.9 131 131 A V E -cd 86 172A 1 -46,-2.9 -44,-0.7 -2,-0.5 42,-0.2 -0.952 11.2-145.3-115.8 121.8 24.4 56.7 15.6 132 132 A A E - d 0 173A 1 40,-2.2 42,-2.1 -2,-0.5 43,-0.4 -0.722 26.0-126.3 -81.1 131.2 21.1 58.6 15.6 133 133 A P - 0 0 3 0, 0.0 42,-0.3 0, 0.0 24,-0.1 -0.382 36.4 -86.6 -72.9 157.1 19.2 58.1 18.9 134 134 A P - 0 0 5 0, 0.0 45,-0.1 0, 0.0 20,-0.0 -0.391 56.5-101.9 -61.9 142.4 15.7 56.8 18.7 135 135 A P - 0 0 39 0, 0.0 45,-0.8 0, 0.0 15,-0.1 -0.231 36.4 -99.8 -64.7 156.0 13.2 59.7 18.3 136 136 A C - 0 0 3 14,-0.2 2,-0.3 13,-0.2 50,-0.2 -0.290 38.2-163.7 -66.3 156.4 11.2 61.2 21.1 137 137 A V - 0 0 46 48,-2.2 2,-0.3 44,-0.2 44,-0.1 -0.812 39.3 -61.2-133.4 174.0 7.5 60.2 21.5 138 138 A A - 0 0 48 -2,-0.3 47,-0.3 6,-0.1 5,-0.1 -0.454 52.2-155.9 -59.8 119.1 4.6 61.5 23.4 139 139 A G > - 0 0 6 45,-0.3 3,-2.0 -2,-0.3 44,-0.1 -0.223 44.9 -73.9 -76.0-176.7 5.3 61.6 27.1 140 140 A P T 3 S+ 0 0 112 0, 0.0 44,-0.1 0, 0.0 -2,-0.1 0.842 132.1 53.1 -52.1 -42.9 2.5 61.5 29.7 141 141 A G T 3 S- 0 0 80 2,-0.4 -3,-0.0 1,-0.1 43,-0.0 0.500 128.0 -93.1 -73.6 -3.0 1.4 65.1 29.1 142 142 A G S < S+ 0 0 49 -3,-2.0 -1,-0.1 1,-0.3 -4,-0.1 0.296 104.7 68.4 104.6 -6.7 1.1 64.6 25.4 143 143 A E S S- 0 0 126 -5,-0.1 -2,-0.4 6,-0.0 -1,-0.3 -0.938 89.7 -90.4-139.3 160.3 4.7 65.8 24.7 144 144 A P > - 0 0 9 0, 0.0 3,-0.8 0, 0.0 41,-0.2 -0.310 52.5 -91.5 -69.1 158.6 8.2 64.5 25.3 145 145 A A G > S+ 0 0 41 39,-2.2 3,-1.0 1,-0.2 39,-0.1 -0.265 105.0 29.6 -62.6 150.0 10.1 65.5 28.5 146 146 A G G 3 S- 0 0 29 1,-0.2 -1,-0.2 -3,-0.1 374,-0.0 0.653 123.3 -76.4 78.9 17.6 12.3 68.5 28.5 147 147 A G G < S+ 0 0 18 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.604 82.6 158.8 68.6 14.6 10.4 70.5 25.9 148 148 A R < - 0 0 17 -3,-1.0 2,-0.5 -4,-0.1 -1,-0.2 -0.387 38.2-128.2 -72.2 149.6 11.8 68.4 23.1 149 149 A D > - 0 0 75 -57,-0.4 4,-1.9 -51,-0.2 -13,-0.2 -0.850 4.5-148.5-103.3 128.7 10.0 68.4 19.8 150 150 A I H > S+ 0 0 49 -2,-0.5 4,-1.7 1,-0.2 -14,-0.2 0.934 97.5 52.3 -60.5 -48.2 9.1 65.0 18.2 151 151 A E H 4 S+ 0 0 148 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.857 109.4 49.9 -63.4 -34.6 9.4 66.2 14.6 152 152 A Q H >4 S+ 0 0 27 1,-0.2 3,-1.2 2,-0.2 4,-0.4 0.904 107.9 52.7 -68.1 -42.2 12.9 67.6 15.2 153 153 A S H >< S+ 0 0 5 -4,-1.9 3,-1.0 1,-0.3 4,-0.4 0.811 104.1 58.7 -59.7 -31.3 14.1 64.4 16.9 154 154 A X T 3< S+ 0 0 115 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.608 96.3 63.0 -75.2 -14.3 12.9 62.5 13.7 155 155 A R T <> S+ 0 0 72 -3,-1.2 4,-2.0 -4,-0.4 5,-0.2 0.597 83.6 79.1 -81.6 -14.4 15.2 64.7 11.6 156 156 A L H <> S+ 0 0 2 -3,-1.0 4,-2.9 -4,-0.4 5,-0.3 0.918 88.6 53.1 -65.5 -42.6 18.3 63.3 13.3 157 157 A A H > S+ 0 0 13 -4,-0.4 4,-2.7 1,-0.2 5,-0.2 0.975 114.3 38.5 -57.7 -59.9 18.4 60.0 11.3 158 158 A P H > S+ 0 0 52 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.858 119.3 48.2 -63.7 -34.4 18.2 61.5 7.8 159 159 A L H X S+ 0 0 46 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.894 114.5 45.3 -70.0 -42.0 20.5 64.4 8.7 160 160 A Y H X S+ 0 0 0 -4,-2.9 4,-2.6 -5,-0.2 -1,-0.2 0.855 111.6 53.6 -67.7 -37.7 23.1 62.2 10.4 161 161 A R H X S+ 0 0 125 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.933 110.9 45.5 -57.8 -48.0 22.9 59.7 7.5 162 162 A K H X S+ 0 0 149 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.893 113.0 50.9 -67.8 -37.4 23.6 62.5 5.0 163 163 A L H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.907 109.3 49.9 -63.4 -45.3 26.5 63.8 7.2 164 164 A A H X>S+ 0 0 2 -4,-2.6 5,-2.4 2,-0.2 4,-1.2 0.918 111.4 49.6 -60.7 -43.1 28.1 60.3 7.5 165 165 A A H <5S+ 0 0 79 -4,-2.2 3,-0.5 1,-0.2 -2,-0.2 0.928 111.5 49.3 -61.7 -45.7 27.9 59.9 3.7 166 166 A E H <5S+ 0 0 120 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.892 117.0 40.2 -57.4 -44.7 29.5 63.4 3.2 167 167 A L H <5S- 0 0 41 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.527 111.9-114.6 -87.7 -9.4 32.3 62.7 5.6 168 168 A G T <5S+ 0 0 63 -4,-1.2 2,-0.2 -3,-0.5 -3,-0.2 0.868 73.7 120.3 76.4 38.6 33.0 59.1 4.6 169 169 A H < - 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0 0 81 -2,-0.3 10,-0.4 -45,-0.1 -43,-0.1 -0.965 32.5-101.2-125.8 153.4 3.3 91.9 39.1 598 180 C A - 0 0 6 -45,-1.0 8,-0.2 -2,-0.3 7,-0.1 -0.238 47.6 -97.8 -63.1 156.7 5.9 93.0 36.6 599 181 C S >> - 0 0 5 6,-3.7 4,-2.8 1,-0.1 3,-1.0 -0.616 14.9-139.1 -79.1 137.7 5.6 96.6 35.4 600 182 C P T 34 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.644 94.2 84.1 -67.2 -10.4 3.9 97.4 32.0 601 183 C V T 34 S- 0 0 78 1,-0.2 -44,-0.1 -44,-0.1 -3,-0.0 0.894 123.4 -9.8 -58.9 -43.7 6.7 99.9 31.4 602 184 C D T <4 S- 0 0 29 -3,-1.0 -39,-3.0 3,-0.2 -45,-0.2 0.416 90.6-120.6-132.9 -4.5 8.9 97.0 30.1 603 185 C G S < S+ 0 0 0 -4,-2.8 -48,-2.4 -41,-0.2 -5,-0.2 0.388 98.2 56.7 87.7 -3.2 6.9 93.9 30.9 604 186 C V S S+ 0 0 3 -5,-0.3 -1,-0.1 -50,-0.2 -48,-0.0 0.731 84.7 67.4-130.5 -50.7 9.7 92.5 33.0 605 187 C H S S- 0 0 35 -6,-0.2 -6,-3.7 -7,-0.1 2,-0.4 -0.214 71.3-115.9 -84.6 171.3 11.0 94.6 35.9 606 188 C L - 0 0 2 -173,-0.5 -8,-0.1 -8,-0.2 -1,-0.1 -0.889 17.4-130.9-112.6 136.7 9.2 95.6 39.1 607 189 C D > - 0 0 60 -2,-0.4 4,-2.3 -10,-0.4 5,-0.2 -0.242 40.9 -93.2 -73.6 174.2 8.3 99.0 40.3 608 190 C A H > S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.871 123.8 46.4 -64.9 -43.2 9.2 100.1 43.8 609 191 C S H > S+ 0 0 83 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.840 112.6 50.8 -69.1 -33.2 5.9 99.1 45.6 610 192 C A H > S+ 0 0 12 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.892 111.9 48.4 -67.2 -40.3 5.9 95.7 43.8 611 193 C T H X S+ 0 0 2 -4,-2.3 4,-1.6 2,-0.2 3,-0.4 0.933 112.8 46.7 -63.7 -45.9 9.5 95.1 44.9 612 194 C A H X S+ 0 0 1 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.892 105.2 62.1 -62.9 -39.5 8.7 96.2 48.6 613 195 C A H X S+ 0 0 20 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.863 103.5 48.9 -54.5 -39.1 5.6 93.9 48.4 614 196 C I H X S+ 0 0 0 -4,-1.3 4,-2.2 -3,-0.4 -1,-0.2 0.917 108.5 52.8 -68.4 -43.1 7.8 90.9 47.9 615 197 C G H X S+ 0 0 0 -4,-1.6 4,-0.6 1,-0.2 -2,-0.2 0.912 113.5 44.1 -56.7 -43.6 10.1 91.8 50.8 616 198 C R H >X S+ 0 0 123 -4,-2.3 3,-0.9 1,-0.2 4,-0.5 0.913 112.7 49.6 -70.0 -46.4 7.1 92.1 53.2 617 199 C A H 3< S+ 0 0 25 -4,-2.1 3,-0.5 1,-0.2 -1,-0.2 0.817 105.7 58.2 -64.5 -31.0 5.4 88.9 52.0 618 200 C L H 3X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.710 89.1 77.3 -70.7 -17.5 8.7 86.9 52.4 619 201 C A H S+ 0 0 31 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.897 115.3 54.5 -62.7 -36.0 7.7 82.3 55.6 622 204 C V H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.953 109.1 48.5 -62.1 -45.5 11.3 83.3 56.5 623 205 C R H < S+ 0 0 131 -4,-2.8 -1,-0.2 1,-0.2 -3,-0.2 0.877 112.9 47.9 -56.2 -44.5 10.3 83.7 60.1 624 206 C D H < S+ 0 0 126 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.888 113.6 48.0 -62.7 -41.7 8.6 80.2 60.0 625 207 C I H < 0 0 11 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.912 360.0 360.0 -67.5 -43.5 11.7 78.7 58.3 626 208 C L < 0 0 51 -4,-2.7 -126,-0.0 -5,-0.2 -206,-0.0 -0.296 360.0 360.0 -74.1 360.0 14.2 80.2 60.7