==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/RNA 18-JAN-13 3ZJT . COMPND 2 MOLECULE: LEUCYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.CUSACK,A.PALENCIA,T.CREPIN,V.HERNANDEZ,T.AKAMA,S.J.BAKER,W . 820 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38431.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 559 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 59 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 245 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.6 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 5 0 0 3 1 2 4 1 0 0 1 2 1 1 2 1 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 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 PARALLEL BRIDGES PER LADDER . 3 3 3 3 1 4 1 1 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 . 2 4 3 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 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 M 0 0 70 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 124.3 -31.9 -0.8 -1.6 2 2 A Q - 0 0 108 1,-0.1 4,-0.1 2,-0.1 638,-0.0 -0.397 360.0-141.7 -61.8 135.1 -30.0 0.8 -4.5 3 3 A E S S+ 0 0 133 -2,-0.1 2,-0.4 2,-0.1 -1,-0.1 0.869 82.6 69.9 -64.5 -36.0 -27.6 -1.6 -6.2 4 4 A Q S S- 0 0 111 636,-0.0 2,-0.8 2,-0.0 -2,-0.1 -0.681 81.4-130.8 -92.9 130.9 -25.0 1.2 -6.7 5 5 A Y - 0 0 16 -2,-0.4 628,-0.1 1,-0.0 -2,-0.1 -0.746 32.1-179.7 -73.7 112.2 -23.0 2.8 -3.8 6 6 A R >> - 0 0 49 -2,-0.8 3,-2.0 1,-0.2 4,-0.5 -0.801 18.9-174.2-123.9 93.1 -23.5 6.5 -4.5 7 7 A P H >> S+ 0 0 18 0, 0.0 4,-2.7 0, 0.0 3,-1.6 0.850 87.2 59.7 -47.7 -42.6 -21.7 8.8 -1.9 8 8 A E H 34 S+ 0 0 124 1,-0.3 4,-0.3 2,-0.2 592,-0.0 0.739 107.1 45.2 -63.5 -26.3 -23.3 11.8 -3.6 9 9 A E H <4 S+ 0 0 94 -3,-2.0 -1,-0.3 2,-0.1 -4,-0.0 0.426 123.4 33.9 -96.5 3.6 -26.8 10.5 -2.9 10 10 A I H S+ 0 0 73 -5,-0.4 4,-1.9 -4,-0.3 -1,-0.2 0.845 112.2 53.8 -67.2 -30.3 -25.5 15.1 2.3 13 13 A K H > S+ 0 0 132 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.949 110.1 44.2 -69.4 -49.1 -28.8 13.4 3.4 14 14 A V H X S+ 0 0 6 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.900 111.9 55.1 -58.1 -40.7 -27.3 11.8 6.5 15 15 A Q H X S+ 0 0 24 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.911 107.7 48.4 -59.2 -41.2 -25.6 15.1 7.2 16 16 A L H X S+ 0 0 99 -4,-1.9 4,-3.2 1,-0.2 5,-0.2 0.916 108.7 54.9 -67.7 -39.4 -28.9 16.9 7.1 17 17 A H H X S+ 0 0 36 -4,-2.5 4,-3.3 1,-0.2 5,-0.4 0.939 105.5 52.7 -53.5 -49.4 -30.3 14.2 9.4 18 18 A W H X>S+ 0 0 15 -4,-2.7 5,-1.7 1,-0.2 4,-0.7 0.887 114.4 41.8 -58.0 -40.1 -27.5 14.9 11.9 19 19 A D H <5S+ 0 0 59 -4,-1.8 -1,-0.2 3,-0.2 -2,-0.2 0.900 114.9 49.6 -72.2 -42.9 -28.4 18.6 11.9 20 20 A E H <5S+ 0 0 119 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.915 120.7 35.1 -66.0 -42.7 -32.2 18.1 11.9 21 21 A K H <5S- 0 0 126 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.590 99.6-134.2 -86.0 -8.7 -32.1 15.7 14.8 22 22 A R T ><5 + 0 0 153 -4,-0.7 3,-1.9 -5,-0.4 -3,-0.2 0.939 37.8 175.5 55.8 41.3 -29.2 17.5 16.5 23 23 A T T 3 < + 0 0 16 -5,-1.7 -4,-0.1 -6,-0.3 97,-0.1 0.873 68.9 42.7 -49.6 -43.9 -27.7 14.1 16.9 24 24 A F T 3 S+ 0 0 16 95,-0.3 2,-0.4 -6,-0.3 51,-0.3 0.278 84.3 114.5 -97.1 15.0 -24.4 15.2 18.4 25 25 A E < - 0 0 60 -3,-1.9 2,-0.3 -4,-0.1 48,-0.1 -0.669 45.0-176.5 -84.6 131.2 -25.7 17.9 20.8 26 26 A V - 0 0 11 -2,-0.4 2,-0.3 46,-0.1 -2,-0.1 -0.895 16.5-154.3-130.0 160.3 -25.2 17.1 24.4 27 27 A T - 0 0 92 -2,-0.3 2,-2.3 47,-0.0 0, 0.0 -0.760 44.5 -85.5-124.0 172.3 -26.0 18.4 27.8 28 28 A E + 0 0 67 -2,-0.3 2,-0.8 438,-0.1 6,-0.0 -0.386 56.6 178.2 -74.4 66.1 -24.4 18.1 31.3 29 29 A D > - 0 0 44 -2,-2.3 3,-1.8 1,-0.2 43,-0.1 -0.579 18.3-166.4 -81.9 106.5 -26.2 14.9 32.1 30 30 A E T 3 S+ 0 0 154 -2,-0.8 -1,-0.2 1,-0.3 4,-0.1 0.623 83.2 67.2 -67.7 -13.9 -25.1 13.6 35.5 31 31 A S T 3 S+ 0 0 106 2,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.508 97.5 63.1 -86.7 1.6 -26.7 10.2 34.9 32 32 A K S < S- 0 0 109 -3,-1.8 2,-0.5 40,-0.0 39,-0.1 -0.879 88.3-109.6-121.0 154.4 -24.2 9.4 32.2 33 33 A E - 0 0 130 37,-0.4 39,-3.1 -2,-0.3 2,-0.1 -0.721 42.5-137.7 -76.9 128.7 -20.5 8.9 32.1 34 34 A K E -a 72 0A 36 -2,-0.5 2,-0.3 37,-0.2 39,-0.2 -0.439 20.9-173.7 -89.1 158.1 -19.0 11.8 30.2 35 35 A Y E -a 73 0A 26 37,-2.0 39,-2.5 -2,-0.1 2,-0.7 -0.918 8.8-158.6-151.4 124.3 -16.2 11.9 27.6 36 36 A Y E -a 74 0A 0 -2,-0.3 451,-1.7 449,-0.3 452,-1.6 -0.903 8.4-172.9-110.9 106.5 -14.7 15.0 26.1 37 37 A C E -b 488 0B 0 37,-2.6 2,-0.5 -2,-0.7 452,-0.2 -0.894 11.3-174.6-100.3 117.6 -13.0 14.5 22.8 38 38 A L E -b 489 0B 0 450,-2.9 452,-3.0 -2,-0.6 2,-0.4 -0.940 14.8-171.0-122.9 127.6 -11.2 17.7 21.6 39 39 A S E -b 490 0B 4 37,-0.5 452,-0.2 -2,-0.5 17,-0.1 -0.920 44.1 -93.4-106.1 146.0 -9.4 18.5 18.4 40 40 A M - 0 0 15 450,-2.2 16,-0.0 -2,-0.4 452,-0.0 -0.289 50.3-113.7 -62.9 127.4 -7.3 21.6 18.0 41 41 A L - 0 0 22 1,-0.1 38,-0.2 417,-0.1 2,-0.1 -0.227 32.5-112.1 -71.4 151.3 -9.6 24.3 16.5 42 42 A P - 0 0 2 0, 0.0 38,-2.3 0, 0.0 -1,-0.1 -0.485 13.1-125.2 -85.5 152.8 -8.8 25.5 13.0 43 43 A Y - 0 0 51 36,-0.2 2,-2.1 -2,-0.1 3,-0.2 -0.836 33.7-119.4 -80.7 132.6 -7.6 28.9 12.0 44 44 A P + 0 0 0 0, 0.0 60,-0.2 0, 0.0 61,-0.2 -0.432 56.7 150.2 -74.3 73.6 -10.1 30.1 9.3 45 45 A S S S- 0 0 44 -2,-2.1 3,-0.1 2,-0.2 60,-0.1 0.730 71.5 -87.9 -79.2 -25.1 -7.5 30.5 6.5 46 46 A G S S+ 0 0 16 -3,-0.2 2,-0.3 58,-0.2 -1,-0.0 -0.114 96.9 22.0 144.7 -43.2 -10.0 29.7 3.6 47 47 A R S S- 0 0 85 60,-0.0 -2,-0.2 61,-0.0 2,-0.2 -0.985 81.1 -95.3-145.8 160.0 -10.0 25.9 3.2 48 48 A L - 0 0 2 -2,-0.3 545,-0.3 -3,-0.1 2,-0.2 -0.508 36.5-150.5 -66.5 141.4 -9.3 22.7 5.1 49 49 A H >> - 0 0 96 -2,-0.2 4,-1.8 542,-0.1 3,-0.5 -0.638 33.1 -97.7 -98.6 171.0 -5.9 21.3 4.5 50 50 A M H 3> S+ 0 0 4 540,-0.4 4,-2.3 1,-0.2 5,-0.2 0.833 121.9 59.2 -59.0 -33.8 -5.1 17.5 4.7 51 51 A G H 3> S+ 0 0 35 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.864 104.1 49.3 -64.3 -37.8 -3.8 17.9 8.3 52 52 A H H <> S+ 0 0 37 -3,-0.5 4,-3.1 2,-0.2 5,-0.3 0.926 110.3 53.3 -60.8 -43.4 -7.1 19.3 9.5 53 53 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.920 112.9 41.3 -65.9 -38.9 -8.7 16.3 7.8 54 54 A R H X S+ 0 0 1 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.922 115.7 50.7 -68.0 -46.4 -6.5 13.8 9.6 55 55 A N H X S+ 0 0 11 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.955 116.4 40.1 -54.7 -49.3 -6.7 15.6 12.9 56 56 A Y H X S+ 0 0 3 -4,-3.1 4,-2.7 2,-0.2 -1,-0.2 0.808 111.0 55.4 -83.0 -27.0 -10.5 15.8 12.8 57 57 A T H X S+ 0 0 0 -4,-2.0 4,-2.9 -5,-0.3 5,-0.2 0.943 108.5 50.2 -63.9 -47.7 -11.2 12.3 11.4 58 58 A I H X S+ 0 0 1 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.956 113.8 45.3 -50.7 -53.8 -9.1 10.9 14.3 59 59 A G H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.913 113.3 50.3 -55.2 -44.4 -11.2 13.0 16.8 60 60 A D H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.907 106.7 53.5 -67.8 -37.3 -14.5 12.0 15.1 61 61 A V H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.946 113.9 43.9 -57.3 -49.0 -13.7 8.2 15.1 62 62 A I H X S+ 0 0 6 -4,-1.9 4,-3.0 -5,-0.2 -2,-0.2 0.908 113.1 50.0 -64.7 -43.9 -13.1 8.5 18.9 63 63 A A H X S+ 0 0 4 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.940 115.2 43.2 -63.6 -44.7 -16.1 10.6 19.6 64 64 A R H X S+ 0 0 5 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.926 114.9 50.3 -70.7 -39.3 -18.5 8.3 17.6 65 65 A Y H X S+ 0 0 7 -4,-2.6 4,-1.5 -5,-0.3 -1,-0.2 0.934 110.0 48.9 -58.5 -50.9 -16.9 5.2 19.1 66 66 A Q H <>S+ 0 0 15 -4,-3.0 5,-2.0 1,-0.2 -1,-0.2 0.855 109.0 54.3 -64.4 -32.3 -17.2 6.5 22.7 67 67 A R H ><5S+ 0 0 32 -4,-1.9 3,-2.0 1,-0.2 -1,-0.2 0.925 105.7 51.9 -63.4 -46.7 -20.8 7.4 22.1 68 68 A M H 3<5S+ 0 0 6 -4,-2.2 681,-2.3 1,-0.3 -1,-0.2 0.768 100.7 62.7 -63.6 -25.1 -21.5 3.8 20.9 69 69 A L T 3<5S- 0 0 76 -4,-1.5 -1,-0.3 679,-0.2 -2,-0.2 0.534 127.4-102.7 -71.6 -4.1 -19.9 2.6 24.2 70 70 A G T < 5S+ 0 0 57 -3,-2.0 -37,-0.4 1,-0.3 -3,-0.2 0.636 75.8 139.8 92.6 15.1 -22.8 4.5 25.9 71 71 A K < - 0 0 43 -5,-2.0 2,-0.9 -39,-0.1 -1,-0.3 -0.511 61.0-116.1 -87.8 157.9 -20.9 7.6 27.0 72 72 A N E -a 34 0A 11 -39,-3.1 -37,-2.0 -2,-0.2 2,-0.5 -0.872 44.5-160.7 -88.6 107.6 -22.1 11.2 26.9 73 73 A V E -a 35 0A 4 -2,-0.9 2,-0.5 -39,-0.2 -37,-0.2 -0.814 17.9-163.2-109.4 123.1 -19.7 12.6 24.4 74 74 A L E +a 36 0A 0 -39,-2.5 -37,-2.6 -2,-0.5 -49,-0.1 -0.899 15.3 167.8 -97.2 122.4 -18.7 16.2 23.8 75 75 A Q - 0 0 4 -2,-0.5 45,-2.0 -51,-0.3 2,-0.2 -0.878 17.0-175.0-132.3 99.7 -17.0 17.0 20.5 76 76 A P - 0 0 1 0, 0.0 -37,-0.5 0, 0.0 2,-0.3 -0.665 11.3-163.9-102.2 159.1 -16.9 20.7 19.9 77 77 A I + 0 0 1 43,-0.3 48,-0.8 -2,-0.2 2,-0.3 -0.898 19.3 145.0-135.8 157.9 -15.7 22.8 16.9 78 78 A G E -d 125 0C 0 -2,-0.3 2,-0.4 46,-0.2 48,-0.2 -0.958 40.0 -93.9-175.9-174.3 -14.8 26.5 16.6 79 79 A W E -d 126 0C 1 46,-2.6 48,-2.6 -2,-0.3 2,-1.2 -0.978 7.6-149.7-135.3 123.2 -12.6 29.1 15.0 80 80 A D + 0 0 26 -38,-2.3 46,-0.1 -2,-0.4 374,-0.0 -0.821 40.0 169.8 -88.2 90.2 -9.4 30.7 16.2 81 81 A A + 0 0 0 -2,-1.2 -1,-0.2 -38,-0.1 2,-0.1 0.620 35.8 77.8-103.2 -14.9 -10.4 33.7 14.2 82 82 A F + 0 0 2 -3,-0.1 2,-0.2 372,-0.1 309,-0.2 -0.443 62.9 85.2 -81.1 167.7 -8.0 36.6 15.1 83 83 A G S >> S- 0 0 15 307,-1.9 3,-0.7 1,-0.1 4,-0.5 -0.600 77.4 -59.6 128.8 176.7 -4.5 36.9 13.8 84 84 A L H >> S+ 0 0 87 1,-0.2 4,-1.9 -2,-0.2 3,-1.7 0.839 107.5 66.0 -67.5 -47.1 -2.2 38.0 11.0 85 85 A P H 3> S+ 0 0 76 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.812 99.8 57.7 -54.2 -26.6 -3.1 36.3 7.8 86 86 A A H <> S+ 0 0 0 -3,-0.7 4,-1.9 2,-0.2 -2,-0.2 0.828 104.4 50.3 -69.4 -33.2 -6.4 38.2 7.8 87 87 A E H S+ 0 0 2 -4,-1.9 5,-1.9 2,-0.2 -1,-0.2 0.930 113.1 39.7 -64.8 -43.7 -7.5 42.3 3.9 91 91 A V H <5S+ 0 0 75 -4,-2.0 -2,-0.2 -3,-0.3 -1,-0.2 0.884 113.5 53.6 -72.4 -39.1 -4.9 44.5 2.3 92 92 A K H <5S+ 0 0 177 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.906 116.4 40.5 -67.7 -42.2 -4.3 42.1 -0.6 93 93 A N T <5S- 0 0 75 -4,-2.6 2,-0.6 -5,-0.2 0, 0.0 -0.282 106.5 -99.7 -85.8-177.5 -8.0 42.1 -1.5 94 94 A N T 5S+ 0 0 170 -2,-0.1 -3,-0.1 2,-0.0 2,-0.1 -0.328 90.6 88.1 -98.7 56.2 -10.0 45.3 -1.2 95 95 A T S - 0 0 10 -2,-0.1 4,-1.8 325,-0.1 5,-0.2 -0.919 35.3-116.5-123.9 152.4 -11.3 44.2 5.9 97 97 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.887 107.5 56.1 -59.9 -39.1 -10.1 41.3 8.2 98 98 A A H > S+ 0 0 0 320,-0.4 4,-3.2 2,-0.2 5,-0.3 0.962 108.7 41.6 -59.1 -60.7 -13.5 40.6 9.7 99 99 A P H > S+ 0 0 52 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.910 116.0 51.7 -61.3 -35.9 -15.6 40.0 6.6 100 100 A W H X S+ 0 0 41 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.927 111.8 47.9 -59.1 -44.0 -12.8 38.0 5.1 101 101 A T H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.952 111.7 48.4 -65.1 -45.8 -12.7 35.9 8.3 102 102 A Y H X S+ 0 0 75 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.888 109.8 52.5 -64.1 -38.6 -16.4 35.3 8.4 103 103 A D H X S+ 0 0 112 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.918 110.2 48.4 -58.3 -43.8 -16.5 34.3 4.8 104 104 A N H X S+ 0 0 20 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.899 108.7 54.8 -66.6 -38.6 -13.7 31.7 5.5 105 105 A I H X S+ 0 0 17 -4,-2.5 4,-3.3 2,-0.2 5,-0.2 0.939 108.5 46.4 -57.4 -52.1 -15.6 30.4 8.5 106 106 A A H X S+ 0 0 64 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.916 114.9 47.9 -57.1 -46.7 -18.8 29.7 6.5 107 107 A Y H X S+ 0 0 101 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.933 116.0 42.3 -60.7 -47.6 -16.8 28.0 3.7 108 108 A M H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.902 109.9 57.3 -71.1 -37.3 -14.7 25.8 6.0 109 109 A K H X S+ 0 0 61 -4,-3.3 4,-2.4 -5,-0.3 -1,-0.2 0.913 106.1 50.9 -53.7 -45.4 -17.8 25.0 8.2 110 110 A N H X S+ 0 0 89 -4,-1.9 4,-2.5 -5,-0.2 -2,-0.2 0.910 109.4 51.0 -64.7 -35.4 -19.5 23.6 5.1 111 111 A Q H X S+ 0 0 2 -4,-1.8 4,-1.1 2,-0.2 -2,-0.2 0.928 108.8 50.2 -65.0 -43.7 -16.4 21.5 4.4 112 112 A L H ><>S+ 0 0 0 -4,-2.8 5,-1.5 1,-0.2 3,-0.5 0.919 112.5 47.8 -61.0 -41.5 -16.4 20.1 8.0 113 113 A K H ><5S+ 0 0 51 -4,-2.4 3,-1.2 1,-0.3 -1,-0.2 0.881 107.4 55.9 -68.7 -37.3 -20.0 19.3 7.6 114 114 A M H 3<5S+ 0 0 51 -4,-2.5 487,-0.3 1,-0.3 -1,-0.3 0.690 104.6 53.2 -62.4 -23.4 -19.3 17.7 4.2 115 115 A L T <<5S- 0 0 1 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.501 113.1-126.4 -86.4 -6.4 -16.8 15.5 5.9 116 116 A G T < 5 + 0 0 2 -3,-1.2 2,-0.4 -4,-0.3 -3,-0.2 0.846 40.8 174.3 67.7 37.3 -19.6 14.5 8.4 117 117 A F < - 0 0 5 -5,-1.5 2,-1.9 1,-0.1 -1,-0.2 -0.638 33.4-129.5 -74.9 129.0 -17.8 15.3 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3,-0.6 -0.946 33.2-149.5-143.3 123.1 -1.5 7.7 -2.2 622 660 A E H 3> S+ 0 0 51 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.901 104.4 56.6 -55.4 -37.6 -4.3 8.0 -4.8 623 661 A S H 3> S+ 0 0 76 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.829 104.9 49.2 -66.7 -33.8 -4.1 4.2 -5.2 624 662 A G H <> S+ 0 0 23 -3,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.902 111.1 52.1 -68.0 -39.3 -4.7 3.7 -1.4 625 663 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.931 110.0 45.9 -64.5 -42.1 -7.6 6.0 -1.7 626 664 A E H X S+ 0 0 73 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.885 110.6 56.2 -68.1 -34.5 -9.1 4.1 -4.6 627 665 A G H X S+ 0 0 22 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.945 107.6 47.2 -55.9 -50.2 -8.4 0.9 -2.6 628 666 A A H X S+ 0 0 2 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.898 111.2 52.5 -59.3 -43.0 -10.5 2.3 0.3 629 667 A N H X S+ 0 0 27 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.882 107.7 50.0 -61.7 -38.7 -13.3 3.2 -2.1 630 668 A R H X S+ 0 0 129 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.878 107.4 55.4 -70.8 -34.6 -13.4 -0.3 -3.6 631 669 A F H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.902 105.5 51.6 -60.7 -44.7 -13.6 -1.8 -0.2 632 670 A L H X S+ 0 0 1 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.896 108.4 51.4 -63.4 -39.5 -16.6 0.3 0.6 633 671 A K H X S+ 0 0 102 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.916 107.8 52.9 -61.8 -39.3 -18.2 -0.9 -2.7 634 672 A R H X S+ 0 0 115 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.876 110.3 47.3 -63.1 -38.0 -17.6 -4.5 -1.6 635 673 A V H X S+ 0 0 2 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.934 113.2 48.8 -66.1 -42.6 -19.3 -3.8 1.8 636 674 A W H X S+ 0 0 8 -4,-2.4 4,-3.0 1,-0.2 -2,-0.2 0.952 111.3 50.6 -60.4 -47.3 -22.2 -2.2 -0.0 637 675 A K H X S+ 0 0 120 -4,-2.9 4,-3.2 1,-0.2 5,-0.2 0.914 109.0 49.2 -57.6 -50.7 -22.5 -5.1 -2.5 638 676 A L H X S+ 0 0 15 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.867 113.7 46.5 -64.3 -34.7 -22.5 -7.8 0.2 639 677 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.879 111.4 52.8 -73.2 -37.3 -25.2 -6.0 2.1 640 678 A Y H X S+ 0 0 67 -4,-3.0 4,-1.9 -5,-0.2 -2,-0.2 0.966 112.6 44.1 -55.5 -51.5 -27.2 -5.4 -1.2 641 679 A E H < S+ 0 0 83 -4,-3.2 4,-0.3 1,-0.2 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-0.524 23.2-147.6 -72.8 134.6 -30.0 -17.8 14.5 652 690 A N - 0 0 73 -2,-0.2 3,-0.4 1,-0.1 59,-0.1 -0.906 15.1-175.3 -99.2 105.9 -29.7 -21.2 16.2 653 691 A V S > S+ 0 0 38 -2,-0.7 3,-0.5 1,-0.2 -1,-0.1 0.683 75.6 57.8 -82.5 -12.9 -26.3 -21.2 17.8 654 692 A D T 3 S+ 0 0 133 1,-0.2 -1,-0.2 0, 0.0 -2,-0.0 0.701 101.8 53.9 -86.2 -25.9 -26.3 -24.8 19.0 655 693 A A T 3 S+ 0 0 62 -3,-0.4 -1,-0.2 2,-0.0 2,-0.2 -0.059 77.6 135.3-104.7 36.0 -26.8 -26.3 15.6 656 694 A L < - 0 0 15 -3,-0.5 2,-0.1 1,-0.1 -3,-0.0 -0.548 54.8-117.8 -85.9 145.3 -23.9 -24.8 13.7 657 695 A T > - 0 0 81 -2,-0.2 4,-3.1 1,-0.1 5,-0.3 -0.348 31.9-108.9 -62.2 156.9 -21.6 -26.6 11.3 658 696 A E H > S+ 0 0 105 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.893 126.1 51.8 -55.3 -36.5 -17.9 -26.7 12.3 659 697 A N H > S+ 0 0 132 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.873 110.5 46.3 -65.9 -37.6 -17.5 -24.4 9.3 660 698 A Q H > S+ 0 0 23 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.933 110.1 52.2 -71.6 -44.9 -20.2 -22.1 10.6 661 699 A K H X S+ 0 0 59 -4,-3.1 4,-3.1 1,-0.2 5,-0.2 0.899 109.0 52.8 -55.9 -39.9 -18.9 -22.0 14.1 662 700 A A H X S+ 0 0 30 -4,-1.8 4,-2.0 -5,-0.3 -1,-0.2 0.915 109.8 46.0 -66.8 -45.1 -15.5 -21.1 12.7 663 701 A L H X S+ 0 0 28 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.934 115.4 47.9 -59.8 -45.4 -16.9 -18.1 10.7 664 702 A R H X S+ 0 0 23 -4,-2.9 4,-2.3 1,-0.3 -2,-0.2 0.888 108.4 53.1 -68.3 -40.3 -18.9 -17.0 13.8 665 703 A R H X S+ 0 0 20 -4,-3.1 4,-3.0 -5,-0.2 5,-0.3 0.907 109.0 51.6 -55.2 -41.3 -15.9 -17.3 16.0 666 704 A D H X S+ 0 0 41 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.914 106.5 54.0 -66.9 -38.9 -14.0 -15.1 13.5 667 705 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.961 114.8 39.1 -52.2 -53.0 -16.8 -12.5 13.7 668 706 A H H X S+ 0 0 7 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.893 112.6 53.6 -78.8 -35.1 -16.6 -12.3 17.4 669 707 A K H X S+ 0 0 101 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.883 109.5 52.0 -58.4 -34.2 -12.8 -12.4 17.7 670 708 A T H X S+ 0 0 14 -4,-2.0 4,-3.3 -5,-0.3 5,-0.3 0.955 107.2 51.2 -69.7 -47.3 -12.8 -9.6 15.2 671 709 A I H X S+ 0 0 5 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4,-1.7 1,-0.3 -1,-0.2 0.917 111.5 44.4 -58.8 -39.9 -9.9 -9.4 6.8 694 732 A L H X S+ 0 0 3 -4,-1.9 4,-2.9 1,-0.2 -1,-0.3 0.883 109.0 55.9 -73.4 -39.8 -13.3 -10.4 8.1 695 733 A M H X S+ 0 0 6 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.893 104.3 55.8 -55.8 -41.5 -15.2 -8.9 5.1 696 734 A N H X S+ 0 0 81 -4,-2.7 4,-0.6 1,-0.2 -2,-0.2 0.945 110.8 43.5 -56.3 -48.7 -13.0 -11.1 2.8 697 735 A K H >X S+ 0 0 88 -4,-1.7 3,-1.3 1,-0.2 4,-0.7 0.914 112.0 52.9 -61.7 -44.5 -14.1 -14.2 4.7 698 736 A L H >< S+ 0 0 1 -4,-2.9 3,-0.9 1,-0.3 -1,-0.2 0.861 103.2 58.1 -62.2 -34.5 -17.8 -13.1 4.8 699 737 A A H 3< S+ 0 0 69 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.674 108.0 48.5 -67.2 -18.7 -17.8 -12.6 1.0 700 738 A K H << S+ 0 0 186 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.529 89.9 100.4 -98.1 -9.6 -16.8 -16.2 0.6 701 739 A A S << S- 0 0 21 -3,-0.9 -41,-0.0 -4,-0.7 -3,-0.0 -0.537 79.4-104.2 -82.1 147.6 -19.4 -17.8 2.9 702 740 A P - 0 0 82 0, 0.0 -1,-0.1 0, 0.0 10,-0.1 -0.146 28.9-173.6 -64.9 160.0 -22.6 -19.4 1.5 703 741 A T + 0 0 35 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