==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-MAR-13 4JRR . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA; . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPH . AUTHOR I.A.SHUMILIN,M.JAMESON-LEE,M.CYMBOROWSKI,M.J.DOMAGALSKI,O.CH . 557 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26875.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 7.5 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 . 3 0.5 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 . 21 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 42.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.9 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 3 0 0 0 0 3 3 0 1 6 2 0 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 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 PARALLEL BRIDGES PER LADDER . 0 4 0 6 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 . 1 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 29 A G 0 0 20 0, 0.0 2,-0.4 0, 0.0 526,-0.0 0.000 360.0 360.0 360.0 -83.0 9.2 24.6 38.0 2 30 A S E -A 525 0A 12 523,-2.2 523,-2.5 406,-0.0 2,-0.3 -0.820 360.0-151.7 -89.5 145.9 12.6 23.2 39.2 3 31 A H E -A 524 0A 84 -2,-0.4 521,-0.2 521,-0.2 2,-0.1 -0.713 28.3 -83.2-122.6 153.1 15.0 25.8 40.4 4 32 A M - 0 0 17 519,-2.5 435,-0.1 -2,-0.3 434,-0.1 -0.342 36.5-172.3 -52.6 137.5 18.9 25.9 40.4 5 33 A Q + 0 0 102 433,-1.5 2,-0.7 -2,-0.1 -1,-0.1 0.491 63.1 86.5-119.1 -2.3 20.1 24.1 43.5 6 34 A F S S- 0 0 5 432,-0.2 2,-0.7 433,-0.0 -2,-0.0 -0.901 78.2-150.6 -91.9 107.4 24.0 25.0 43.3 7 35 A I >>> - 0 0 68 -2,-0.7 4,-2.4 2,-0.0 3,-2.1 -0.813 7.0-133.8 -99.2 118.9 23.5 28.2 45.3 8 36 A E B 345S+b 12 0B 119 -2,-0.7 5,-0.2 1,-0.3 -1,-0.0 -0.397 96.1 25.2 -64.5 136.8 26.0 31.1 44.6 9 37 A G T 345S+ 0 0 50 3,-3.7 -1,-0.3 -2,-0.1 4,-0.1 0.193 129.0 45.9 90.8 -16.6 27.1 32.5 47.9 10 38 A K T <45S+ 0 0 128 -3,-2.1 -2,-0.2 2,-0.3 -1,-0.1 0.678 123.0 23.5-120.0 -55.4 26.5 29.3 49.8 11 39 A D T <5S- 0 0 6 -4,-2.4 156,-0.3 1,-0.2 2,-0.3 0.734 134.4 -9.7 -83.3 -30.3 27.9 26.4 47.7 12 40 A Y B < -b 8 0B 11 -5,-0.9 -3,-3.7 154,-0.1 -2,-0.3 -0.970 58.3-142.6-158.3 164.0 30.4 28.5 45.8 13 41 A Q E -C 165 0C 80 152,-2.6 152,-3.7 -2,-0.3 2,-0.2 -0.969 22.3-117.1-132.0 156.1 31.5 32.0 45.1 14 42 A T E -C 164 0C 70 -2,-0.3 2,-0.3 150,-0.2 150,-0.2 -0.546 33.0-162.6 -83.0 150.5 32.8 33.8 42.0 15 43 A V - 0 0 12 148,-2.7 2,-0.3 -2,-0.2 135,-0.1 -0.930 29.3 -90.9-123.2 167.5 36.4 35.2 42.2 16 44 A A - 0 0 60 -2,-0.3 2,-0.1 133,-0.3 146,-0.0 -0.570 52.2-108.6 -75.8 135.4 38.3 37.8 40.3 17 45 A S - 0 0 63 -2,-0.3 2,-0.2 1,-0.1 146,-0.1 -0.343 29.9-138.0 -69.5 135.4 40.2 36.1 37.4 18 46 A A - 0 0 13 144,-0.2 2,-0.8 -2,-0.1 -1,-0.1 -0.582 26.6-100.8 -88.0 157.9 44.0 35.9 37.8 19 47 A Q + 0 0 197 -2,-0.2 2,-0.3 2,-0.1 143,-0.0 -0.791 59.8 174.0 -79.5 107.4 46.4 36.5 35.0 20 48 A L - 0 0 64 -2,-0.8 2,-0.3 2,-0.1 -3,-0.0 -0.879 43.8-153.8-122.6 153.3 47.3 33.0 34.0 21 49 A S + 0 0 133 -2,-0.3 2,-0.7 2,-0.0 -2,-0.1 -0.758 34.6 175.6-113.7 78.1 49.2 31.1 31.4 22 50 A T - 0 0 60 -2,-0.3 2,-0.1 2,-0.0 -2,-0.1 -0.792 30.6-130.8 -95.6 115.5 47.2 27.8 31.5 23 51 A N > - 0 0 93 -2,-0.7 3,-1.6 1,-0.1 -2,-0.0 -0.366 21.7-129.1 -41.8 128.8 48.1 25.1 29.0 24 52 A K G > S+ 0 0 164 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.795 107.8 67.4 -71.4 -24.3 44.7 24.0 27.4 25 53 A D G 3 S+ 0 0 141 1,-0.3 -1,-0.3 35,-0.0 -2,-0.1 0.588 96.7 59.2 -66.1 -6.6 45.5 20.3 28.2 26 54 A K G < S+ 0 0 65 -3,-1.6 -1,-0.3 34,-0.1 34,-0.2 0.023 89.9 141.4 -99.7 27.4 45.1 21.5 31.8 27 55 A T < + 0 0 65 -3,-1.7 32,-0.1 1,-0.1 2,-0.1 -0.873 52.3 40.0-122.8 141.9 41.4 22.7 31.1 28 56 A P S S- 0 0 26 0, 0.0 32,-2.5 0, 0.0 2,-0.4 0.702 95.7-156.1 -61.0 135.0 38.9 22.6 32.9 29 57 A L E -d 60 0C 9 30,-0.2 132,-3.0 156,-0.1 2,-0.5 -0.769 20.2-172.6 -95.8 128.9 41.3 23.5 35.6 30 58 A I E -dE 61 160C 0 30,-2.8 32,-3.1 -2,-0.4 2,-0.6 -0.976 7.4-164.7-120.0 118.3 40.8 22.8 39.3 31 59 A T E -dE 62 159C 5 128,-3.3 128,-2.4 -2,-0.5 2,-0.6 -0.895 2.8-162.6-104.3 119.4 43.3 24.4 41.6 32 60 A E E -dE 63 158C 0 30,-2.9 32,-2.8 -2,-0.6 2,-0.4 -0.957 7.2-152.9-103.2 120.2 43.4 23.0 45.1 33 61 A F E +dE 64 157C 0 124,-2.6 124,-1.7 -2,-0.6 2,-0.3 -0.741 42.1 139.3 -84.8 123.3 45.1 25.1 47.8 34 62 A F E -d 65 0C 1 30,-2.1 32,-2.1 -2,-0.4 2,-0.3 -0.925 40.2-145.6-152.3 173.2 46.3 22.6 50.4 35 63 A S > - 0 0 1 -2,-0.3 3,-1.8 30,-0.2 7,-0.2 -0.949 25.2-132.0-149.2 151.6 49.0 21.5 52.7 36 64 A Y T 3 S+ 0 0 0 -2,-0.3 6,-0.1 1,-0.3 64,-0.1 0.781 111.5 63.4 -61.5 -25.2 50.4 18.2 53.9 37 65 A G T 3 S+ 0 0 14 35,-0.1 -1,-0.3 32,-0.1 35,-0.1 0.530 83.9 90.4 -79.3 -1.1 50.1 19.9 57.3 38 66 A C <> - 0 0 6 -3,-1.8 4,-2.0 1,-0.1 -3,-0.2 -0.825 62.2-153.8-104.9 126.6 46.2 20.3 57.1 39 67 A P H > S+ 0 0 49 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.761 97.3 50.3 -71.3 -27.5 44.1 17.5 58.5 40 68 A W H > S+ 0 0 141 2,-0.2 4,-1.6 115,-0.2 5,-0.1 0.843 107.7 52.4 -77.7 -38.7 41.2 18.4 56.3 41 69 A C H > S+ 0 0 0 2,-0.2 4,-1.1 -6,-0.2 -1,-0.2 0.928 112.3 49.7 -54.5 -41.9 43.4 18.4 53.2 42 70 A Y H >X S+ 0 0 77 -4,-2.0 3,-1.0 1,-0.2 4,-0.6 0.969 106.6 53.2 -64.8 -49.4 44.4 15.0 54.3 43 71 A K H 3< S+ 0 0 131 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.792 117.2 36.3 -53.5 -41.0 40.9 13.7 54.9 44 72 A I H 3X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.1 -1,-0.2 0.555 92.5 92.2 -92.5 -6.4 39.8 14.6 51.4 45 73 A D H S+ 0 0 42 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.897 111.9 53.3 -60.5 -35.4 38.6 10.7 47.5 48 76 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.910 109.1 47.5 -63.6 -46.6 39.7 13.8 45.6 49 77 A N H X S+ 0 0 38 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.943 113.1 49.1 -60.4 -43.3 42.2 11.7 43.7 50 78 A D H X S+ 0 0 95 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.930 112.4 47.8 -60.4 -43.3 39.6 9.1 43.0 51 79 A W H X S+ 0 0 6 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.934 111.1 50.9 -65.3 -39.2 37.1 11.7 41.9 52 80 A A H X S+ 0 0 22 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.901 110.7 49.1 -64.5 -44.6 39.8 13.2 39.6 53 81 A T H >< S+ 0 0 114 -4,-2.7 3,-0.9 1,-0.2 -2,-0.2 0.943 110.9 49.4 -57.5 -48.4 40.5 9.8 38.1 54 82 A R H 3< S+ 0 0 164 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.865 108.1 55.8 -63.8 -29.6 36.8 9.2 37.5 55 83 A M H >< S+ 0 0 33 -4,-2.2 3,-2.7 -5,-0.2 -1,-0.3 0.767 80.5 168.1 -71.9 -25.9 36.6 12.7 35.9 56 84 A G G X< S- 0 0 42 -4,-1.1 3,-1.2 -3,-0.9 -1,-0.2 -0.199 73.2 -2.5 51.4-124.8 39.4 11.7 33.4 57 85 A K G 3 S+ 0 0 200 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.604 118.4 84.1 -69.6 -15.2 39.5 14.4 30.7 58 86 A G G < S+ 0 0 21 -3,-2.7 2,-0.3 -4,-0.1 -1,-0.3 0.506 104.6 13.7 -64.3 -4.4 36.5 16.2 32.3 59 87 A A < - 0 0 17 -3,-1.2 2,-0.4 -32,-0.1 -30,-0.2 -0.974 56.5-148.7-168.4 149.1 39.0 18.0 34.7 60 88 A H E -d 29 0C 59 -32,-2.5 -30,-2.8 -2,-0.3 2,-0.5 -0.971 23.9-153.7-129.4 117.0 42.7 18.7 35.4 61 89 A L E +d 30 0C 30 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.799 14.6 179.6 -97.1 126.7 43.6 18.9 39.1 62 90 A E E -d 31 0C 46 -32,-3.1 -30,-2.9 -2,-0.5 2,-0.4 -0.978 16.0-143.8-124.8 139.3 46.6 21.0 40.1 63 91 A R E -d 32 0C 14 -2,-0.4 -30,-0.2 -32,-0.2 -32,-0.1 -0.842 9.6-167.0-108.0 143.3 47.6 21.5 43.7 64 92 A V E -d 33 0C 5 -32,-2.8 -30,-2.1 -2,-0.4 2,-0.2 -0.970 16.9-143.4-129.1 109.2 49.1 24.6 45.3 65 93 A P E -d 34 0C 2 0, 0.0 2,-0.2 0, 0.0 -30,-0.2 -0.485 16.4-151.5 -75.7 149.2 50.6 24.2 48.7 66 94 A V - 0 0 0 -32,-2.1 2,-0.6 -2,-0.2 3,-0.2 -0.725 10.9-136.2-120.6 161.9 50.2 27.1 51.2 67 95 A V + 0 0 45 -2,-0.2 -32,-0.1 1,-0.1 4,-0.0 -0.888 48.0 132.8-124.8 97.8 52.2 28.3 54.1 68 96 A F + 0 0 82 -2,-0.6 -1,-0.1 1,-0.2 3,-0.0 0.525 67.0 29.6-117.2 -12.1 50.1 29.1 57.2 69 97 A K S > S- 0 0 130 -3,-0.2 3,-2.1 1,-0.0 4,-0.4 -0.941 96.1 -65.8-150.1 157.3 52.1 27.4 60.0 70 98 A P T 3 S+ 0 0 112 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.229 120.9 16.8 -48.4 130.3 55.5 26.3 61.1 71 99 A N T 3> S+ 0 0 62 36,-0.1 4,-2.0 1,-0.1 5,-0.2 0.083 94.0 104.8 91.4 -18.2 56.9 23.6 58.8 72 100 A W H <> S+ 0 0 16 -3,-2.1 4,-2.0 2,-0.2 5,-0.2 0.802 72.4 62.9 -65.7 -25.3 54.4 24.3 56.0 73 101 A D H > S+ 0 0 70 -4,-0.4 4,-2.2 2,-0.2 3,-0.2 0.978 108.3 41.6 -59.3 -48.3 57.2 26.1 54.0 74 102 A L H > S+ 0 0 16 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.892 110.4 56.9 -66.8 -36.7 59.1 22.8 53.8 75 103 A Y H X S+ 0 0 11 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.876 107.6 50.7 -60.4 -36.8 55.9 20.9 53.2 76 104 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 -3,-0.2 5,-0.2 0.918 108.8 49.3 -67.4 -45.4 55.4 23.2 50.1 77 105 A K H X S+ 0 0 13 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.888 107.3 55.8 -60.5 -34.2 58.8 22.6 48.8 78 106 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.936 107.2 49.7 -63.6 -43.4 58.3 18.9 49.2 79 107 A Y H X S+ 0 0 11 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.959 112.6 46.7 -57.8 -51.2 55.1 19.1 47.0 80 108 A Y H X S+ 0 0 14 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.887 113.2 49.1 -61.9 -36.8 57.0 21.1 44.3 81 109 A T H X S+ 0 0 4 -4,-2.5 4,-1.7 -5,-0.2 -1,-0.2 0.959 112.0 46.4 -68.2 -46.5 59.9 18.7 44.3 82 110 A A H <>S+ 0 0 0 -4,-2.7 5,-3.2 1,-0.2 6,-0.5 0.896 113.4 51.3 -61.9 -40.6 57.8 15.6 44.1 83 111 A K H ><5S+ 0 0 94 -4,-2.7 3,-1.8 -5,-0.3 -1,-0.2 0.926 105.8 53.6 -61.6 -45.9 55.8 17.2 41.3 84 112 A T H 3<5S+ 0 0 116 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.878 110.3 48.5 -55.6 -39.8 58.9 18.1 39.3 85 113 A L T 3<5S- 0 0 53 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.361 114.2-118.3 -80.4 -0.5 59.9 14.3 39.6 86 114 A A T < 5S+ 0 0 93 -3,-1.8 -3,-0.2 -5,-0.1 -2,-0.1 0.865 87.4 112.6 58.3 38.7 56.5 13.3 38.4 87 115 A M >< + 0 0 38 -5,-3.2 4,-2.9 -6,-0.2 -4,-0.2 0.184 30.1 106.2-122.1 13.5 56.2 11.5 41.7 88 116 A S H > S+ 0 0 12 -6,-0.5 4,-3.1 2,-0.2 -5,-0.1 0.903 77.3 56.6 -75.5 -30.2 53.4 13.5 43.5 89 117 A D H 4 S+ 0 0 128 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.918 116.7 37.5 -61.5 -42.3 50.7 10.8 43.0 90 118 A K H > S+ 0 0 110 1,-0.1 4,-0.9 2,-0.1 -2,-0.2 0.896 123.1 42.1 -68.1 -46.2 53.0 8.3 44.9 91 119 A M H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.797 96.8 72.5 -84.8 -26.9 54.4 10.9 47.4 92 120 A N H X S+ 0 0 0 -4,-3.1 4,-2.6 -5,-0.2 5,-0.2 0.961 104.3 39.4 -53.5 -52.8 51.2 12.8 48.3 93 121 A P H > S+ 0 0 65 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.890 115.8 52.9 -66.5 -33.2 49.7 9.9 50.4 94 122 A I H X S+ 0 0 47 -4,-0.9 4,-2.1 2,-0.2 -2,-0.2 0.917 112.9 43.5 -63.5 -47.5 53.1 9.0 51.9 95 123 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.3 0.941 113.2 51.7 -67.4 -44.0 53.8 12.6 53.0 96 124 A F H X S+ 0 0 1 -4,-2.6 4,-3.2 -5,-0.3 5,-0.5 0.933 111.7 47.8 -55.3 -46.3 50.2 13.0 54.4 97 125 A K H X>S+ 0 0 99 -4,-2.5 4,-2.3 -5,-0.2 5,-2.2 0.916 111.2 48.9 -66.3 -46.5 50.5 9.8 56.4 98 126 A A H <5S+ 0 0 4 -4,-2.1 6,-2.6 3,-0.2 4,-0.2 0.958 120.4 36.2 -56.1 -49.4 53.9 10.6 57.9 99 127 A I H <5S+ 0 0 15 -4,-2.5 -2,-0.2 4,-0.2 -1,-0.2 0.908 129.5 30.6 -73.9 -45.1 52.9 14.1 59.0 100 128 A Q H <5S+ 0 0 32 -4,-3.2 -3,-0.2 -5,-0.3 -2,-0.2 0.871 131.9 25.0 -86.6 -37.5 49.3 13.4 60.0 101 129 A E T <5S+ 0 0 120 -4,-2.3 -3,-0.2 -5,-0.5 -2,-0.1 0.811 129.0 38.1 -98.8 -42.5 49.2 9.7 61.2 102 130 A D S S- 0 0 78 1,-0.1 4,-2.0 -34,-0.0 3,-0.3 -0.971 80.7-121.9-123.3 157.0 64.0 20.0 59.1 109 137 A K H > S+ 0 0 97 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.895 115.8 52.2 -51.5 -47.5 65.6 20.1 55.6 110 138 A Q H > S+ 0 0 96 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 106.3 50.2 -59.3 -43.3 67.6 17.0 56.6 111 139 A S H > S+ 0 0 29 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.863 112.7 49.2 -66.1 -34.9 64.6 15.0 57.7 112 140 A M H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.943 109.6 50.0 -71.3 -46.7 62.9 15.8 54.4 113 141 A V H X S+ 0 0 2 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.949 112.5 47.6 -52.0 -51.3 66.0 14.9 52.3 114 142 A D H X S+ 0 0 71 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.904 111.3 51.6 -59.8 -40.6 66.2 11.6 54.2 115 143 A F H X S+ 0 0 27 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.942 111.1 46.5 -64.1 -44.2 62.5 10.9 53.7 116 144 A F H <>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 3,-0.4 0.907 112.0 50.9 -63.6 -42.8 62.7 11.6 50.0 117 145 A V H ><5S+ 0 0 41 -4,-2.5 3,-2.3 1,-0.2 -2,-0.2 0.936 105.6 56.4 -62.7 -43.4 65.8 9.4 49.6 118 146 A A H 3<5S+ 0 0 80 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.768 107.2 51.2 -56.4 -29.0 64.0 6.5 51.5 119 147 A H T 3<5S- 0 0 54 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.190 131.8 -89.4 -99.2 21.7 61.2 6.7 48.9 120 148 A G T < 5S+ 0 0 66 -3,-2.3 2,-0.2 1,-0.3 -3,-0.2 0.435 79.2 136.5 99.3 0.5 63.6 6.5 45.9 121 149 A V < - 0 0 10 -5,-2.6 -1,-0.3 -6,-0.2 2,-0.1 -0.571 63.0-101.5 -84.8 143.7 64.6 10.1 45.1 122 150 A D > - 0 0 96 -2,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.392 28.6-130.8 -61.9 135.3 68.2 11.0 44.4 123 151 A R H > S+ 0 0 116 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.877 103.2 48.5 -63.1 -39.5 69.8 12.5 47.4 124 152 A E H > S+ 0 0 119 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.846 108.1 54.0 -71.8 -34.4 71.3 15.5 45.6 125 153 A I H > S+ 0 0 75 2,-0.2 4,-1.7 3,-0.2 -1,-0.2 0.932 115.1 41.2 -61.1 -45.4 68.1 16.4 43.8 126 154 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 5,-0.2 0.929 116.3 48.5 -69.8 -43.3 66.3 16.4 47.1 127 155 A K H X S+ 0 0 72 -4,-3.0 4,-2.3 -5,-0.2 5,-0.3 0.929 114.1 44.9 -62.1 -46.2 69.1 18.2 49.0 128 156 A S H X S+ 0 0 43 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.861 109.8 57.2 -68.0 -35.4 69.6 20.9 46.4 129 157 A A H < S+ 0 0 7 -4,-1.7 4,-0.3 -5,-0.3 -1,-0.2 0.916 116.2 34.7 -58.1 -43.0 65.8 21.4 46.1 130 158 A F H < S+ 0 0 1 -4,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.742 128.3 34.0 -84.2 -29.4 65.5 22.2 49.8 131 159 A E H < S+ 0 0 98 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.680 130.1 16.2-100.5 -30.0 68.8 24.0 50.4 132 160 A N S < S+ 0 0 124 -4,-2.2 -1,-0.1 -5,-0.3 -2,-0.1 -0.301 79.3 114.4-150.2 64.9 69.4 25.9 47.2 133 161 A S > + 0 0 25 -4,-0.3 4,-2.6 -3,-0.1 3,-0.3 -0.694 23.2 173.5-133.9 89.7 66.6 26.4 44.8 134 162 A P H > S+ 0 0 79 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.776 86.1 63.3 -51.1 -30.1 65.4 30.0 44.2 135 163 A T H > S+ 0 0 109 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.939 105.9 41.0 -63.1 -50.2 63.2 28.4 41.5 136 164 A I H > S+ 0 0 17 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.917 114.1 54.2 -65.0 -41.6 61.2 26.3 44.1 137 165 A D H X S+ 0 0 57 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.896 106.4 51.9 -57.6 -41.0 61.2 29.3 46.5 138 166 A M H X S+ 0 0 105 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.895 108.5 51.3 -65.9 -36.9 59.7 31.5 43.8 139 167 A R H X S+ 0 0 130 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.894 106.4 53.7 -65.7 -40.9 56.9 28.8 43.3 140 168 A V H X S+ 0 0 3 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.965 114.6 42.1 -55.1 -49.9 56.1 28.7 46.9 141 169 A N H X S+ 0 0 86 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.841 111.7 53.2 -62.6 -41.7 55.6 32.5 46.9 142 170 A S H X S+ 0 0 72 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.872 107.8 52.5 -68.7 -38.0 53.7 32.6 43.6 143 171 A G H X S+ 0 0 5 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.892 110.7 47.7 -59.0 -44.1 51.3 30.0 45.0 144 172 A M H X S+ 0 0 51 -4,-1.6 4,-2.2 -5,-0.2 -2,-0.2 0.901 109.5 52.3 -64.6 -39.3 50.7 32.2 48.0 145 173 A S H X S+ 0 0 83 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.896 110.1 50.0 -61.6 -39.6 50.2 35.3 45.9 146 174 A L H X S+ 0 0 30 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.926 107.5 53.0 -62.9 -47.8 47.6 33.4 43.9 147 175 A M H <>S+ 0 0 14 -4,-2.3 5,-2.4 1,-0.2 -2,-0.2 0.913 110.5 47.5 -53.0 -43.9 45.8 32.3 47.0 148 176 A A H ><5S+ 0 0 56 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.863 105.7 57.8 -67.0 -37.4 45.6 35.9 48.1 149 177 A H H 3<5S+ 0 0 75 -4,-1.9 -133,-0.3 1,-0.3 -1,-0.2 0.902 108.4 47.9 -59.5 -42.6 44.4 37.2 44.7 150 178 A Y T 3<5S- 0 0 2 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.394 114.8-119.4 -77.5 -0.4 41.4 34.7 45.1 151 179 A Q T < 5 + 0 0 141 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.885 59.4 155.1 59.5 40.0 40.8 36.0 48.7 152 180 A I < + 0 0 12 -5,-2.4 -1,-0.2 -6,-0.1 -2,-0.1 -0.849 18.0 160.2 -98.2 131.7 41.4 32.5 50.1 153 181 A N + 0 0 142 -2,-0.5 2,-0.3 1,-0.1 -1,-0.1 0.077 60.3 55.4-136.3 24.6 42.5 32.3 53.7 154 182 A A S S- 0 0 44 -121,-0.0 -1,-0.1 -120,-0.0 -121,-0.1 -0.975 76.3-103.2-155.5 147.0 41.6 28.6 54.5 155 183 A V S S+ 0 0 20 -2,-0.3 -115,-0.2 1,-0.1 -114,-0.2 -0.913 86.9 44.1-128.0 157.9 42.3 25.2 53.1 156 184 A P S S+ 0 0 5 0, 0.0 12,-0.9 0, 0.0 2,-0.3 0.476 80.6 155.4 -65.7 147.9 41.4 22.9 51.5 157 185 A A E -EF 33 167C 2 -124,-1.7 -124,-2.6 10,-0.2 2,-0.4 -0.970 27.1-150.6-141.9 155.2 40.0 25.4 49.0 158 186 A F E -EF 32 166C 0 8,-2.8 8,-2.2 -2,-0.3 2,-0.5 -0.981 8.2-168.4-130.7 134.7 39.3 25.0 45.3 159 187 A V E -EF 31 165C 0 -128,-2.4 -128,-3.3 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118.3 60.4 -49.6 149.9 6.2 0.1 0.4 242 86 B G T 3 S+ 0 0 11 1,-0.5 -31,-2.9 -33,-0.2 -1,-0.3 -0.031 81.6 116.5 98.6 -28.2 7.0 -3.2 1.8 243 87 B A < - 0 0 14 -3,-1.9 -1,-0.5 -33,-0.2 2,-0.4 -0.465 49.1-164.7 -69.5 146.6 9.9 -3.3 -0.7 244 88 B H E -i 213 0E 63 -32,-2.7 -30,-2.7 -2,-0.1 2,-0.5 -0.956 12.4-165.1-141.4 125.6 13.3 -3.3 1.0 245 89 B L E -i 214 0E 34 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.920 12.4-173.1-104.7 124.7 16.7 -2.5 -0.6 246 90 B E E -i 215 0E 55 -32,-2.8 -30,-2.8 -2,-0.5 2,-0.4 -0.960 10.6-148.0-116.5 137.3 19.7 -3.7 1.5 247 91 B R E -i 216 0E 23 -2,-0.4 -30,-0.2 -32,-0.2 -32,-0.0 -0.877 10.6-172.3-108.2 140.1 23.3 -2.8 0.6 248 92 B V E -i 217 0E 9 -32,-3.0 -30,-2.2 -2,-0.4 2,-0.1 -0.943 15.7-144.5-128.1 111.8 26.2 -5.0 1.3 249 93 B P E -i 218 0E 1 0, 0.0 -30,-0.2 0, 0.0 2,-0.2 -0.481 17.1-152.2 -73.5 146.7 29.7 -3.6 0.6 250 94 B V - 0 0 0 -32,-2.4 2,-0.5 -2,-0.1 3,-0.1 -0.687 12.0-133.6-115.9 168.8 32.4 -6.0 -0.6 251 95 B V + 0 0 44 -2,-0.2 -32,-0.1 1,-0.1 4,-0.0 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8.9 7.6 272 116 B S H > S+ 0 0 8 -6,-0.5 4,-3.0 1,-0.2 -5,-0.1 0.870 74.7 55.6 -58.1 -44.9 23.6 6.5 4.6 273 117 B D H 4 S+ 0 0 140 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.901 115.5 37.8 -61.0 -41.3 21.4 8.5 2.4 274 118 B K H > S+ 0 0 103 -3,-0.2 4,-0.8 1,-0.1 -2,-0.2 0.897 122.5 42.0 -71.8 -44.5 23.5 11.6 2.8 275 119 B M H X S+ 0 0 0 -4,-3.0 4,-3.1 1,-0.2 5,-0.3 0.785 96.8 72.1 -85.4 -28.4 26.9 9.9 2.9 276 120 B N H X S+ 0 0 2 -4,-3.0 4,-2.6 -5,-0.3 5,-0.2 0.967 105.1 38.8 -54.6 -52.6 26.6 7.3 0.1 277 121 B P H > S+ 0 0 67 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.857 116.2 53.2 -62.5 -33.1 26.8 9.9 -2.7 278 122 B I H X S+ 0 0 45 -4,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.928 112.1 44.1 -69.5 -40.6 29.4 12.0 -0.9 279 123 B L H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 5,-0.3 0.928 113.1 51.5 -70.1 -46.3 31.7 8.9 -0.4 280 124 B F H X>S+ 0 0 1 -4,-2.6 4,-2.9 -5,-0.3 5,-0.5 0.912 112.2 47.1 -53.1 -47.9 31.1 7.8 -4.0 281 125 B K H X>S+ 0 0 106 -4,-2.1 5,-2.2 -5,-0.2 4,-2.1 0.923 111.2 48.9 -67.3 -43.4 32.0 11.2 -5.3 282 126 B A H <5S+ 0 0 2 -4,-2.3 6,-2.4 3,-0.2 -1,-0.2 0.945 119.7 38.4 -58.6 -47.8 35.2 11.7 -3.2 283 127 B I H <5S+ 0 0 17 -4,-2.5 -2,-0.2 4,-0.2 -3,-0.2 0.927 128.0 30.8 -74.4 -41.1 36.5 8.2 -4.1 284 128 B Q H <5S+ 0 0 42 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.871 131.8 24.5 -88.8 -41.3 35.5 8.2 -7.8 285 129 B E T < S- 0 0 74 1,-0.1 4,-2.0 -34,-0.0 3,-0.2 -0.952 80.3-119.9-124.3 157.7 43.6 5.3 6.0 293 137 B K H > S+ 0 0 91 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.889 117.0 54.2 -53.2 -46.2 41.4 5.2 9.1 294 138 B Q H > S+ 0 0 83 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.900 105.6 50.1 -60.3 -41.0 42.6 8.7 9.8 295 139 B S H > S+ 0 0 26 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.873 112.4 48.8 -66.5 -33.9 41.6 10.0 6.4 296 140 B M H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.926 110.3 50.1 -72.1 -43.5 38.1 8.4 6.9 297 141 B V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.952 112.3 48.5 -53.4 -50.1 37.7 9.9 10.4 298 142 B D H X S+ 0 0 68 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.912 111.3 50.3 -61.1 -40.3 38.7 13.3 9.0 299 143 B F H X S+ 0 0 27 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4,-2.1 1,-0.2 -2,-0.2 0.928 111.7 50.5 -66.8 -44.9 32.3 8.9 17.4 310 154 B A H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 5,-0.3 0.922 110.9 50.0 -62.4 -42.2 33.9 8.6 14.0 311 155 B K H X>S+ 0 0 82 -4,-2.8 4,-3.3 -5,-0.2 5,-0.6 0.928 108.4 51.3 -62.1 -47.2 37.1 7.4 15.5 312 156 B S H X5S+ 0 0 2 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.931 111.8 48.3 -58.5 -40.9 35.4 4.7 17.6 313 157 B A H <5S+ 0 0 0 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.905 122.2 32.4 -63.8 -42.7 33.6 3.4 14.4 314 158 B F H <5S+ 0 0 2 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.759 129.3 33.3 -86.9 -27.9 36.7 3.3 12.3 315 159 B E H <5S+ 0 0 66 -4,-3.3 -3,-0.2 -5,-0.3 -2,-0.2 0.752 130.3 14.8-109.2 -30.1 39.4 2.5 14.9 316 160 B N S < + 0 0 1 -4,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.832 26.6 176.4-118.9 97.1 34.5 -1.2 16.5 318 162 B P H > S+ 0 0 90 0, 0.0 4,-2.6 0, 0.0 -1,-0.1 0.822 86.0 63.4 -58.5 -27.6 34.6 -5.0 16.3 319 163 B T H > S+ 0 0 36 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.951 105.2 42.0 -64.3 -49.0 30.8 -4.7 15.6 320 164 B I H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 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-4,-3.1 4,-2.5 -5,-0.3 5,-0.2 0.954 105.3 36.6 -50.0 -54.8 13.2 12.4 24.3 463 121 C P H > S+ 0 0 71 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.884 116.0 55.2 -69.3 -29.2 10.0 10.8 25.6 464 122 C I H X S+ 0 0 46 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.924 110.2 45.2 -67.1 -42.4 11.8 7.5 26.4 465 123 C L H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 5,-0.3 0.932 111.5 52.9 -71.0 -41.4 14.3 9.3 28.6 466 124 C F H X S+ 0 0 1 -4,-2.5 4,-2.7 -5,-0.3 5,-0.3 0.915 112.5 46.0 -53.8 -50.2 11.6 11.4 30.3 467 125 C K H X>S+ 0 0 92 -4,-2.2 4,-2.6 -5,-0.2 5,-1.8 0.916 110.1 50.9 -66.5 -41.2 9.8 8.3 31.2 468 126 C A H <5S+ 0 0 2 -4,-2.3 6,-1.5 3,-0.2 5,-0.2 0.927 119.0 37.7 -59.8 -47.0 12.7 6.3 32.4 469 127 C I H <5S+ 0 0 22 -4,-2.3 4,-0.3 -5,-0.2 -2,-0.2 0.920 126.3 34.1 -72.7 -41.3 13.8 9.0 34.7 470 128 C Q H <5S+ 0 0 59 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.815 133.0 19.5 -85.6 -35.2 10.5 10.3 35.9 471 129 C E T <5S+ 0 0 104 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.1 0.780 118.5 52.0-106.4 -37.5 8.3 7.1 36.0 472 130 C D S S- 0 0 74 1,-0.1 4,-1.9 -34,-0.0 3,-0.3 -0.974 80.8-120.4-126.3 158.6 26.3 6.7 35.7 479 137 C K H > S+ 0 0 77 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.878 117.0 53.7 -54.2 -49.7 27.9 6.8 32.3 480 138 C Q H > S+ 0 0 84 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.892 105.2 50.8 -56.1 -41.8 27.6 3.0 32.2 481 139 C S H > S+ 0 0 27 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.866 111.7 49.1 -64.6 -37.9 23.8 3.0 32.9 482 140 C M H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.900 109.8 50.6 -66.9 -46.3 23.4 5.5 30.1 483 141 C V H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.954 111.8 48.0 -53.8 -49.9 25.5 3.5 27.6 484 142 C D H X S+ 0 0 68 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.892 111.5 51.1 -59.0 -40.3 23.4 0.3 28.5 485 143 C F H X S+ 0 0 30 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.937 111.8 44.9 -67.0 -43.1 20.2 2.3 28.0 486 144 C F H <>S+ 0 0 0 -4,-2.6 5,-2.2 2,-0.2 3,-0.3 0.898 112.2 52.6 -69.0 -38.1 21.1 3.7 24.6 487 145 C V H ><5S+ 0 0 37 -4,-2.6 3,-2.1 -5,-0.2 -1,-0.2 0.922 105.4 54.7 -61.6 -43.3 22.3 0.3 23.5 488 146 C A H 3<5S+ 0 0 79 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.782 107.0 53.7 -59.1 -28.0 19.0 -1.2 24.6 489 147 C H T 3<5S- 0 0 56 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.193 133.3 -86.8 -96.5 17.8 17.5 1.3 22.3 490 148 C G T < 5S+ 0 0 61 -3,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.352 81.0 133.0 106.3 -3.3 19.5 0.3 19.3 491 149 C V < - 0 0 13 -5,-2.2 -1,-0.3 -6,-0.1 -2,-0.1 -0.572 63.4-105.5 -80.3 139.9 22.8 2.2 19.4 492 150 C D > - 0 0 18 -2,-0.3 4,-2.7 -224,-0.2 5,-0.3 -0.349 27.7-127.3 -58.9 140.6 26.0 0.3 18.9 493 151 C R H > S+ 0 0 116 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.889 107.8 52.5 -62.3 -40.3 27.8 -0.1 22.2 494 152 C E H > S+ 0 0 31 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.890 112.9 46.9 -61.3 -37.6 31.2 1.4 20.9 495 153 C I H > S+ 0 0 2 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.930 112.8 47.1 -69.1 -49.2 29.2 4.4 19.7 496 154 C A H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 5,-0.3 0.913 112.7 49.8 -62.2 -42.7 27.3 4.9 22.8 497 155 C K H X>S+ 0 0 87 -4,-2.7 4,-3.0 -5,-0.3 5,-0.7 0.945 109.2 51.6 -62.1 -43.0 30.4 4.5 25.0 498 156 C S H X>S+ 0 0 1 -4,-2.3 4,-1.8 1,-0.2 5,-0.7 0.937 110.7 49.4 -62.2 -40.9 32.3 7.1 22.9 499 157 C A H <5S+ 0 0 0 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.907 121.8 31.8 -60.8 -47.8 29.5 9.6 23.2 500 158 C F H <5S+ 0 0 0 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.777 134.9 24.3 -82.1 -30.0 29.2 9.3 27.0 501 159 C E H <5S+ 0 0 62 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.740 129.1 29.7-110.0 -28.2 32.8 8.5 27.9 502 160 C N T << + 0 0 2 -5,-0.7 4,-1.6 -4,-0.4 5,-0.1 -0.774 31.5 175.5-100.7 106.2 33.5 12.9 23.6 504 162 C P H > S+ 0 0 84 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.772 85.6 65.2 -68.9 -22.2 34.6 16.4 24.6 505 163 C T H > S+ 0 0 37 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.955 102.4 44.5 -63.7 -52.7 32.3 17.6 21.9 506 164 C I H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.905 114.0 51.0 -56.6 -40.8 29.2 16.4 23.8 507 165 C D H X S+ 0 0 35 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.923 106.8 55.9 -61.5 -41.2 30.7 17.8 27.0 508 166 C M H X S+ 0 0 85 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.884 104.0 52.1 -58.1 -43.8 31.2 21.1 25.2 509 167 C R H X S+ 0 0 62 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.895 106.5 53.8 -65.2 -38.0 27.5 21.3 24.3 510 168 C V H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.962 112.4 44.0 -54.5 -52.5 26.5 20.8 27.8 511 169 C N H X S+ 0 0 49 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.882 111.5 53.4 -61.8 -38.6 28.7 23.7 28.9 512 170 C S H X S+ 0 0 59 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.895 107.9 50.9 -70.1 -38.9 27.6 25.9 26.0 513 171 C G H X S+ 0 0 5 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.883 109.6 49.5 -63.3 -39.1 24.0 25.4 27.0 514 172 C M H X S+ 0 0 11 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.879 109.5 52.2 -64.5 -37.3 24.7 26.3 30.5 515 173 C S H X S+ 0 0 68 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.892 109.9 48.9 -61.6 -42.2 26.5 29.4 29.4 516 174 C L H X S+ 0 0 40 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.932 108.6 53.8 -63.9 -44.6 23.5 30.4 27.2 517 175 C M H <>S+ 0 0 5 -4,-2.4 5,-2.2 1,-0.2 -1,-0.2 0.889 110.7 46.4 -55.7 -46.8 21.2 29.8 30.2 518 176 C A H ><5S+ 0 0 50 -4,-2.0 3,-1.7 3,-0.2 -1,-0.2 0.879 105.9 58.5 -65.2 -37.0 23.3 32.2 32.3 519 177 C H H 3<5S+ 0 0 75 -4,-2.0 -133,-0.4 1,-0.3 -2,-0.2 0.884 109.1 45.9 -60.1 -39.7 23.4 34.8 29.6 520 178 C Y T 3<5S- 0 0 5 -4,-2.1 -1,-0.3 -135,-0.1 -2,-0.2 0.410 113.5-123.0 -83.2 1.1 19.7 34.9 29.7 521 179 C Q T < 5 + 0 0 149 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.877 55.6 157.9 56.8 44.9 19.7 35.0 33.6 522 180 C I < + 0 0 8 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.829 20.6 161.8-102.4 132.6 17.6 31.9 33.9 523 181 C N + 0 0 94 -2,-0.4 -519,-2.5 1,-0.1 2,-0.3 -0.008 60.6 57.4-135.2 19.6 17.7 29.8 37.0 524 182 C A E S-A 3 0A 6 -521,-0.2 -521,-0.2 -520,-0.0 -1,-0.1 -0.975 74.6-106.8-151.4 146.7 14.5 27.8 36.7 525 183 C V E S+A 2 0A 0 -523,-2.5 -523,-2.2 -2,-0.3 -115,-0.2 -0.935 87.2 43.8-131.1 155.2 12.9 25.3 34.2 526 184 C P S S+ 0 0 0 0, 0.0 12,-0.8 0, 0.0 2,-0.3 0.510 80.7 158.6 -70.6 147.2 10.9 24.9 32.1 527 185 C A E -OP 403 537G 2 -124,-1.6 -124,-2.8 10,-0.2 2,-0.4 -0.979 24.8-153.5-140.5 145.9 11.8 28.3 30.7 528 186 C F E -OP 402 536G 0 8,-2.6 8,-2.1 -2,-0.3 2,-0.5 -0.976 5.1-165.3-127.5 131.3 11.3 29.8 27.2 529 187 C V E -OP 401 535G 1 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58.7 -70.5 -30.6 5.8 28.9 35.1 539 197 C Q H 4 S+ 0 0 144 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.917 114.6 37.5 -63.6 -40.7 6.5 31.2 38.0 540 198 C M H 4 S+ 0 0 26 1,-0.1 -2,-0.2 -159,-0.1 -1,-0.2 0.881 122.7 42.1 -70.7 -45.2 5.8 34.2 35.8 541 199 C A H < S- 0 0 2 -4,-2.6 -2,-0.2 1,-0.1 -3,-0.2 0.833 90.5-146.2 -76.5 -38.8 3.0 32.7 33.8 542 200 C G S < S+ 0 0 64 -4,-3.3 2,-0.3 -5,-0.2 -4,-0.1 0.127 71.4 24.0 91.4 -19.9 1.2 31.0 36.8 543 201 C S S > S- 0 0 57 1,-0.1 4,-2.1 -5,-0.0 5,-0.1 -0.963 81.6-107.7-163.1 161.4 -0.0 28.0 34.8 544 202 C E H > S+ 0 0 38 -2,-0.3 4,-2.1 2,-0.2 5,-0.2 0.896 118.0 52.7 -56.4 -48.0 0.8 26.0 31.7 545 203 C E H > S+ 0 0 134 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.943 110.7 44.4 -61.9 -42.4 -2.1 27.3 29.9 546 204 C R H > S+ 0 0 73 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.876 108.3 61.1 -70.0 -34.5 -1.3 31.0 30.6 547 205 C L H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.951 105.3 46.8 -57.0 -43.8 2.4 30.2 29.6 548 206 C F H X S+ 0 0 20 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.871 109.8 53.3 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4.5 8.9 40.1 18.6 559 217 C A < 0 0 135 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.1 0.501 360.0 360.0 -75.5 360.0 8.0 39.5 14.9