==== 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 3ZJU . 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) . 38805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 546 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 11.8 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 . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 1 0.1 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 . 60 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 28.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.7 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 1 2 2 3 2 1 0 0 1 3 0 1 2 1 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 2 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 . 2 4 4 2 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 71 0, 0.0 2,-0.4 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 152.6 -31.7 -0.4 -1.3 2 2 A Q - 0 0 115 2,-0.1 4,-0.1 1,-0.1 638,-0.1 -0.759 360.0-136.5 -86.6 136.0 -29.9 1.2 -4.3 3 3 A E S S+ 0 0 133 -2,-0.4 2,-0.4 2,-0.1 -1,-0.1 0.833 84.1 66.1 -63.6 -32.1 -27.3 -1.1 -6.0 4 4 A Q S S- 0 0 112 2,-0.0 2,-0.6 632,-0.0 -2,-0.1 -0.715 81.2-129.7 -92.6 136.6 -24.6 1.5 -6.4 5 5 A Y + 0 0 15 -2,-0.4 -2,-0.1 1,-0.0 628,-0.1 -0.788 33.7 176.5 -73.7 121.0 -22.8 3.2 -3.5 6 6 A R >> - 0 0 56 -2,-0.6 3,-2.6 1,-0.1 4,-0.6 -0.727 16.6-173.0-131.9 86.6 -23.2 6.9 -4.3 7 7 A P H >> S+ 0 0 18 0, 0.0 4,-2.9 0, 0.0 3,-1.8 0.843 85.0 64.2 -54.2 -33.8 -21.7 9.1 -1.6 8 8 A E H 34 S+ 0 0 131 1,-0.3 4,-0.3 2,-0.2 592,-0.0 0.827 104.9 46.5 -57.6 -28.9 -23.1 12.2 -3.4 9 9 A E H <4 S+ 0 0 98 -3,-2.6 -1,-0.3 1,-0.1 4,-0.0 0.555 123.0 32.2 -88.2 -5.1 -26.6 10.9 -2.7 10 10 A I H S+ 0 0 73 -4,-0.3 4,-2.7 -5,-0.3 5,-0.2 0.877 112.9 55.2 -67.0 -34.0 -25.5 15.6 2.7 13 13 A K H > S+ 0 0 148 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.969 113.1 41.4 -61.4 -47.0 -28.8 13.8 3.5 14 14 A V H X S+ 0 0 7 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.931 113.3 53.3 -65.9 -45.4 -27.1 12.2 6.6 15 15 A Q H X S+ 0 0 22 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.905 109.6 48.9 -51.2 -46.5 -25.3 15.5 7.5 16 16 A L H X S+ 0 0 91 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.891 106.5 55.8 -66.8 -38.3 -28.7 17.3 7.4 17 17 A H H X S+ 0 0 40 -4,-2.2 4,-3.6 -5,-0.2 5,-0.3 0.948 105.4 54.4 -51.4 -44.9 -30.3 14.6 9.6 18 18 A W H X>S+ 0 0 16 -4,-2.3 5,-1.5 1,-0.2 4,-0.7 0.864 112.1 41.2 -64.5 -41.2 -27.6 15.4 12.1 19 19 A D H <5S+ 0 0 55 -4,-1.6 -1,-0.2 3,-0.2 -2,-0.2 0.865 116.0 51.0 -66.8 -40.8 -28.3 19.1 12.2 20 20 A E H <5S+ 0 0 126 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.926 119.8 33.6 -70.7 -38.7 -32.0 18.5 12.2 21 21 A K H <5S- 0 0 139 -4,-3.6 -1,-0.2 -5,-0.2 -2,-0.2 0.617 98.9-136.2 -87.7 -6.5 -32.0 16.1 15.0 22 22 A R T ><5 + 0 0 147 -4,-0.7 3,-1.7 -5,-0.3 -3,-0.2 0.925 37.2 173.7 50.3 43.3 -29.1 17.9 16.7 23 23 A T T 3 < + 0 0 18 -5,-1.5 -4,-0.1 1,-0.3 97,-0.1 0.880 67.6 43.8 -46.8 -47.0 -27.6 14.5 17.3 24 24 A F T 3 S+ 0 0 17 -6,-0.3 51,-0.4 95,-0.3 2,-0.4 0.266 84.5 111.2 -97.2 19.2 -24.3 15.7 18.7 25 25 A E < - 0 0 58 -3,-1.7 2,-0.3 95,-0.1 48,-0.1 -0.737 47.4-175.3 -92.2 136.3 -25.6 18.4 21.1 26 26 A V - 0 0 14 -2,-0.4 2,-0.2 46,-0.1 -2,-0.1 -0.921 17.1-154.4-136.5 155.1 -25.1 17.6 24.7 27 27 A T - 0 0 97 -2,-0.3 2,-2.2 47,-0.0 0, 0.0 -0.734 45.4 -83.0-119.2 174.4 -26.0 19.0 28.2 28 28 A E + 0 0 65 -2,-0.2 2,-0.8 438,-0.1 6,-0.0 -0.385 57.3 178.0 -79.7 70.4 -24.4 18.6 31.6 29 29 A D > - 0 0 46 -2,-2.2 3,-1.5 1,-0.1 43,-0.1 -0.588 19.7-168.3 -84.2 105.5 -26.1 15.3 32.4 30 30 A E T 3 S+ 0 0 158 -2,-0.8 -1,-0.1 1,-0.3 4,-0.1 0.625 83.1 66.1 -69.4 -14.6 -25.1 13.9 35.9 31 31 A S T 3 S+ 0 0 106 2,-0.1 2,-0.3 0, 0.0 -1,-0.3 0.722 98.5 61.6 -80.6 -15.3 -26.8 10.5 35.2 32 32 A K S < S- 0 0 109 -3,-1.5 2,-0.5 39,-0.0 39,-0.1 -0.723 89.1-110.2-109.9 154.9 -24.3 9.7 32.4 33 33 A E - 0 0 128 37,-0.4 39,-3.4 -2,-0.3 2,-0.2 -0.753 41.3-135.8 -81.0 125.6 -20.5 9.3 32.4 34 34 A K E -a 72 0A 36 -2,-0.5 2,-0.3 37,-0.2 39,-0.2 -0.503 21.6-174.1 -85.3 155.9 -19.0 12.2 30.5 35 35 A Y E -a 73 0A 25 37,-2.4 39,-2.4 -2,-0.2 2,-0.6 -0.957 8.9-159.2-146.8 124.6 -16.2 12.2 28.0 36 36 A Y E -a 74 0A 0 -2,-0.3 451,-2.0 449,-0.3 452,-1.7 -0.930 10.0-174.3-110.6 110.1 -14.7 15.4 26.6 37 37 A C E -b 488 0B 0 37,-2.2 2,-0.4 -2,-0.6 452,-0.2 -0.924 10.7-174.7-109.6 113.0 -12.9 14.9 23.2 38 38 A L E -b 489 0B 0 450,-2.9 452,-3.2 -2,-0.6 2,-0.4 -0.926 15.5-170.7-123.7 127.9 -11.1 18.0 22.0 39 39 A S E -b 490 0B 5 37,-0.5 452,-0.2 -2,-0.4 17,-0.1 -0.896 43.8 -91.0-107.3 150.4 -9.2 18.8 18.8 40 40 A M - 0 0 15 450,-1.7 38,-0.1 -2,-0.4 16,-0.0 -0.279 50.2-113.0 -65.4 129.7 -7.1 22.0 18.3 41 41 A L - 0 0 22 1,-0.1 38,-0.1 417,-0.1 -1,-0.1 -0.325 31.4-115.4 -75.0 145.3 -9.3 24.7 16.9 42 42 A P - 0 0 2 0, 0.0 38,-2.4 0, 0.0 -1,-0.1 -0.432 12.2-127.7 -80.1 152.5 -8.6 25.9 13.4 43 43 A Y - 0 0 49 36,-0.2 2,-2.3 -2,-0.1 3,-0.3 -0.877 32.3-117.9 -87.2 130.4 -7.5 29.3 12.3 44 44 A P + 0 0 0 0, 0.0 61,-0.2 0, 0.0 60,-0.2 -0.421 56.2 151.2 -72.5 76.6 -9.9 30.5 9.5 45 45 A S S S- 0 0 53 -2,-2.3 3,-0.1 2,-0.1 60,-0.1 0.765 70.3 -90.6 -82.8 -24.9 -7.3 30.8 6.8 46 46 A G S S+ 0 0 15 -3,-0.3 2,-0.3 58,-0.2 62,-0.0 -0.130 97.1 23.5 147.3 -42.3 -9.7 30.1 4.0 47 47 A R S S- 0 0 100 60,-0.1 -2,-0.1 61,-0.0 61,-0.1 -0.994 80.0-102.1-150.5 148.7 -9.8 26.4 3.4 48 48 A L - 0 0 3 -2,-0.3 545,-0.3 60,-0.1 2,-0.3 -0.370 33.0-152.0 -64.7 145.7 -9.0 23.2 5.4 49 49 A H >> - 0 0 107 542,-0.1 4,-1.7 543,-0.1 3,-0.8 -0.725 34.6 -95.0-111.3 175.1 -5.7 21.5 4.8 50 50 A M H 3> S+ 0 0 2 540,-0.5 4,-2.2 1,-0.3 5,-0.2 0.748 121.8 63.4 -68.3 -21.5 -4.9 17.8 5.2 51 51 A G H 3> S+ 0 0 24 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.939 103.6 46.9 -59.5 -50.8 -3.6 18.4 8.6 52 52 A H H <> S+ 0 0 22 -3,-0.8 4,-3.5 2,-0.2 5,-0.3 0.927 111.4 52.1 -55.7 -47.8 -7.1 19.6 9.8 53 53 A V H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.882 113.5 42.3 -65.3 -41.4 -8.8 16.6 8.2 54 54 A R H X S+ 0 0 2 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.905 115.5 50.6 -66.1 -45.3 -6.5 14.1 9.9 55 55 A N H X S+ 0 0 12 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.966 117.3 38.5 -56.4 -49.3 -6.6 15.9 13.2 56 56 A Y H X S+ 0 0 3 -4,-3.5 4,-2.4 1,-0.2 -2,-0.2 0.777 110.4 58.2 -83.5 -24.4 -10.5 16.1 13.2 57 57 A T H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.945 107.7 49.4 -63.9 -41.4 -11.0 12.6 11.7 58 58 A I H X S+ 0 0 1 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.959 112.8 46.0 -63.0 -50.3 -9.1 11.3 14.7 59 59 A G H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 -1,-0.2 0.924 113.6 50.0 -53.7 -47.9 -11.1 13.3 17.2 60 60 A D H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.842 106.1 54.6 -66.6 -33.5 -14.4 12.3 15.5 61 61 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.952 114.0 42.7 -61.3 -48.3 -13.5 8.6 15.5 62 62 A I H X S+ 0 0 7 -4,-2.0 4,-3.4 2,-0.2 5,-0.3 0.964 113.2 51.2 -64.1 -52.1 -13.0 8.8 19.2 63 63 A A H X S+ 0 0 5 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.897 114.6 43.4 -52.6 -44.7 -16.0 10.9 19.9 64 64 A R H X S+ 0 0 4 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.911 114.0 49.6 -72.1 -39.1 -18.3 8.6 18.0 65 65 A Y H X S+ 0 0 9 -4,-2.3 4,-1.1 -5,-0.3 -2,-0.2 0.957 110.6 51.0 -65.3 -44.6 -16.8 5.5 19.5 66 66 A Q H <>S+ 0 0 17 -4,-3.4 5,-1.8 1,-0.2 3,-0.4 0.875 107.9 52.5 -63.4 -36.0 -17.2 6.9 23.0 67 67 A R H ><5S+ 0 0 34 -4,-1.8 3,-2.0 -5,-0.3 -1,-0.2 0.917 106.2 52.9 -62.9 -42.8 -20.8 7.7 22.4 68 68 A M H 3<5S+ 0 0 5 -4,-2.1 681,-2.7 1,-0.3 -1,-0.2 0.693 100.9 63.0 -70.1 -16.1 -21.6 4.2 21.2 69 69 A L T 3<5S- 0 0 73 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.479 125.8-102.3 -79.2 -9.6 -20.0 3.1 24.5 70 70 A G T < 5S+ 0 0 54 -3,-2.0 -37,-0.4 1,-0.3 -3,-0.2 0.526 76.5 136.7 99.1 12.4 -22.8 4.9 26.3 71 71 A K < - 0 0 53 -5,-1.8 2,-0.8 -39,-0.1 -1,-0.3 -0.444 62.0-114.0 -88.9 158.3 -20.9 8.0 27.4 72 72 A N E -a 34 0A 11 -39,-3.4 -37,-2.4 -2,-0.1 2,-0.5 -0.866 43.8-159.0 -88.5 108.6 -22.0 11.6 27.3 73 73 A V E -a 35 0A 7 -2,-0.8 2,-0.7 -39,-0.2 -37,-0.2 -0.782 19.1-165.5-107.5 121.7 -19.6 13.1 24.7 74 74 A L E +a 36 0A 0 -39,-2.4 -37,-2.2 -2,-0.5 -49,-0.1 -0.896 14.4 168.3 -97.1 114.0 -18.7 16.7 24.1 75 75 A Q - 0 0 4 -2,-0.7 45,-1.6 -51,-0.4 2,-0.2 -0.838 18.8-175.8-121.2 95.4 -16.9 17.3 20.7 76 76 A P - 0 0 2 0, 0.0 -37,-0.5 0, 0.0 2,-0.3 -0.492 12.4-161.1 -95.2 159.0 -16.8 21.1 20.2 77 77 A I + 0 0 2 43,-0.4 48,-0.7 -2,-0.2 2,-0.3 -0.961 18.1 152.1-138.0 154.7 -15.5 23.2 17.3 78 78 A G E -d 125 0C 0 -2,-0.3 2,-0.4 46,-0.2 48,-0.2 -0.898 36.4-102.4-168.7-175.2 -14.5 26.9 17.1 79 79 A W E -d 126 0C 1 46,-1.9 48,-3.0 -2,-0.3 2,-1.3 -0.980 7.0-152.4-140.1 117.5 -12.4 29.5 15.3 80 80 A D + 0 0 24 -38,-2.4 46,-0.1 -2,-0.4 374,-0.0 -0.757 39.1 166.3 -88.6 91.1 -9.2 31.0 16.5 81 81 A A + 0 0 0 -2,-1.3 -1,-0.2 -38,-0.1 5,-0.1 0.686 35.3 75.8-103.7 -25.2 -10.0 34.1 14.5 82 82 A F + 0 0 1 -3,-0.2 2,-0.2 372,-0.1 309,-0.2 -0.279 63.5 101.3 -70.7 173.0 -7.8 37.1 15.4 83 83 A G S S- 0 0 12 307,-1.5 4,-0.4 1,-0.1 3,-0.3 -0.660 75.2 -74.3 133.2 173.3 -4.3 37.1 14.1 84 84 A L S >> S+ 0 0 88 -2,-0.2 3,-1.7 1,-0.2 4,-1.3 0.849 105.4 70.9 -77.9 -38.4 -1.9 38.4 11.5 85 85 A P H 3> S+ 0 0 76 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.835 96.5 55.4 -58.6 -29.3 -2.8 36.7 8.3 86 86 A A H 3> S+ 0 0 0 -3,-0.3 4,-2.9 2,-0.2 5,-0.2 0.750 100.6 59.2 -67.8 -27.5 -6.1 38.6 7.9 87 87 A E H <> S+ 0 0 26 -3,-1.7 4,-1.3 -4,-0.4 -1,-0.2 0.940 108.0 44.4 -69.6 -42.0 -4.4 42.0 8.1 88 88 A G H X S+ 0 0 43 -4,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.758 116.5 48.6 -69.4 -25.5 -2.2 41.2 5.0 89 89 A A H X S+ 0 0 16 -4,-1.0 4,-1.5 -5,-0.3 6,-0.3 0.886 102.4 57.1 -86.8 -44.2 -5.3 39.8 3.3 90 90 A A H < S+ 0 0 3 -4,-2.9 -2,-0.2 2,-0.2 -1,-0.2 0.887 114.7 46.3 -43.9 -40.9 -7.6 42.7 4.0 91 91 A V H < S+ 0 0 74 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.987 108.0 48.9 -69.6 -63.4 -4.8 44.5 2.2 92 92 A K H < S+ 0 0 176 -4,-2.6 2,-0.2 -5,-0.1 -1,-0.2 0.624 121.4 44.9 -56.1 -12.7 -4.2 42.3 -0.8 93 93 A N S < S- 0 0 80 -4,-1.5 0, 0.0 2,-0.1 0, 0.0 -0.575 100.5-102.8-114.5-174.8 -8.0 42.4 -1.3 94 94 A N S S+ 0 0 159 -2,-0.2 -4,-0.1 2,-0.1 -3,-0.1 0.631 89.1 93.7 -74.7 -10.4 -10.5 45.2 -1.1 95 95 A T S S- 0 0 48 -6,-0.3 327,-0.3 1,-0.1 -2,-0.1 0.292 71.7-114.0 -96.2-171.1 -11.6 44.2 2.3 96 96 A A > - 0 0 13 325,-0.1 4,-1.7 1,-0.0 5,-0.2 -0.843 39.1-108.3-112.5 161.4 -11.2 44.6 6.1 97 97 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.873 111.7 54.1 -63.2 -33.0 -10.0 41.8 8.4 98 98 A A H > S+ 0 0 0 320,-0.4 4,-2.9 2,-0.2 5,-0.2 0.958 109.5 42.4 -69.5 -54.3 -13.3 41.0 10.0 99 99 A P H > S+ 0 0 53 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.866 114.9 52.8 -60.7 -38.2 -15.5 40.4 6.9 100 100 A W H X S+ 0 0 40 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.888 111.9 46.9 -57.9 -41.0 -12.6 38.4 5.3 101 101 A T H X S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.2 -1,-0.2 0.931 110.7 48.5 -72.2 -47.5 -12.5 36.3 8.4 102 102 A Y H X S+ 0 0 73 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.876 111.0 53.2 -60.2 -35.0 -16.2 35.7 8.7 103 103 A D H X S+ 0 0 112 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.912 110.7 47.1 -62.5 -42.8 -16.2 34.7 5.0 104 104 A N H X S+ 0 0 20 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.917 109.3 53.2 -68.1 -42.4 -13.4 32.2 5.8 105 105 A I H X S+ 0 0 17 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.945 109.4 49.2 -55.7 -48.6 -15.3 30.9 8.8 106 106 A A H X S+ 0 0 62 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.884 113.2 46.2 -60.1 -41.4 -18.4 30.2 6.7 107 107 A Y H X S+ 0 0 101 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.965 114.9 43.9 -70.3 -52.5 -16.6 28.4 4.0 108 108 A M H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.902 110.5 57.7 -58.6 -39.0 -14.4 26.2 6.2 109 109 A K H X S+ 0 0 61 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.899 105.2 50.1 -59.3 -42.8 -17.5 25.4 8.4 110 110 A N H X S+ 0 0 93 -4,-1.8 4,-1.4 -5,-0.2 -1,-0.3 0.870 110.7 51.0 -63.8 -35.0 -19.3 24.1 5.3 111 111 A Q H X S+ 0 0 4 -4,-1.7 4,-1.1 2,-0.2 -2,-0.2 0.901 107.4 51.4 -66.5 -42.9 -16.2 22.0 4.7 112 112 A L H ><>S+ 0 0 0 -4,-2.8 5,-1.6 1,-0.2 3,-0.5 0.922 110.6 50.8 -62.5 -38.4 -16.2 20.6 8.2 113 113 A K H ><5S+ 0 0 50 -4,-2.3 3,-1.1 1,-0.2 -1,-0.2 0.823 103.3 57.6 -64.9 -32.8 -19.8 19.6 7.7 114 114 A M H 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39.7-136.4 -56.8 148.2 3.6 10.3 9.5 618 656 A L E -s 531 0I 0 -88,-3.3 -86,-2.7 -6,-0.1 2,-0.9 -0.952 5.5-148.8-117.3 118.1 1.0 9.5 6.9 619 657 A E E -s 532 0I 98 -2,-0.5 2,-0.3 -8,-0.2 -86,-0.2 -0.725 18.8-137.7 -82.9 106.7 2.0 9.1 3.3 620 658 A W + 0 0 11 -88,-2.4 2,-0.4 -2,-0.9 -86,-0.3 -0.442 27.0 175.9 -61.6 125.0 -0.8 10.2 1.0 621 659 A Q > - 0 0 70 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.990 29.1-153.0-128.7 130.4 -1.4 7.9 -2.0 622 660 A E H > S+ 0 0 55 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.921 102.8 55.0 -53.4 -46.4 -4.2 8.3 -4.5 623 661 A S H > S+ 0 0 82 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.865 107.3 49.0 -65.7 -33.1 -4.0 4.6 -5.1 624 662 A G H > S+ 0 0 25 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.903 110.4 51.4 -66.3 -44.1 -4.4 3.9 -1.3 625 663 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.900 107.9 52.4 -52.5 -45.1 -7.4 6.2 -1.3 626 664 A E H X S+ 0 0 75 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.880 107.1 52.2 -66.4 -38.2 -8.9 4.4 -4.2 627 665 A G H X S+ 0 0 20 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.916 107.6 51.8 -59.5 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0.964 114.2 37.6 -54.5 -54.2 -16.8 -12.2 14.0 668 706 A H H X S+ 0 0 9 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.819 113.9 54.7 -75.0 -28.9 -16.6 -12.0 17.8 669 707 A K H X S+ 0 0 94 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.915 108.6 50.4 -66.3 -40.6 -12.8 -12.1 18.0 670 708 A T H X S+ 0 0 11 -4,-2.5 4,-3.4 2,-0.2 5,-0.4 0.954 107.5 53.1 -56.3 -51.1 -12.8 -9.2 15.6 671 709 A I H X S+ 0 0 5 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.916 112.5 45.5 -51.1 -46.3 -15.2 -7.4 17.8 672 710 A A H X S+ 0 0 41 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.872 116.6 43.9 -62.8 -44.4 -12.8 -8.0 20.8 673 711 A K H X S+ 0 0 102 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.964 113.6 48.7 -70.5 -52.6 -9.7 -7.0 18.8 674 712 A V H X S+ 0 0 0 -4,-3.4 4,-2.3 2,-0.2 5,-0.3 0.900 113.5 49.8 -50.2 -44.4 -11.2 -3.9 17.2 675 713 A T H X S+ 0 0 42 -4,-2.1 4,-3.2 -5,-0.4 5,-0.5 0.961 113.0 44.9 -59.5 -55.5 -12.5 -2.8 20.7 676 714 A D H X>S+ 0 0 60 -4,-2.2 5,-2.5 1,-0.2 4,-1.7 0.920 114.3 50.0 -52.7 -48.3 -9.1 -3.3 22.3 677 715 A D H <>S+ 0 0 7 -4,-3.2 6,-1.6 3,-0.2 5,-1.3 0.860 119.6 35.1 -63.8 -39.6 -7.3 -1.5 19.4 678 716 A I H <5S+ 0 0 6 -4,-2.3 -2,-0.2 -5,-0.3 -3,-0.2 0.931 126.2 36.7 -76.3 -48.0 -9.6 1.6 19.4 679 717 A G H <5S+ 0 0 33 -4,-3.2 -3,-0.2 -5,-0.3 -2,-0.2 0.928 133.4 11.2 -78.9 -47.8 -10.3 1.9 23.1 680 718 A R T <5S+ 0 0 166 -4,-1.7 -3,-0.2 -5,-0.5 -4,-0.1 0.874 133.2 32.9-102.2 -50.4 -7.0 0.9 24.8 681 719 A R T + 0 0 31 -6,-1.6 4,-2.1 1,-0.2 3,-0.5 -0.693 19.2 170.6-103.1 74.6 -3.9 1.6 16.8 684 722 A F H > S+ 0 0 2 -2,-0.8 4,-2.3 1,-0.2 5,-0.2 0.835 71.2 60.1 -60.8 -34.2 -6.9 2.6 14.5 685 723 A N H > S+ 0 0 31 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.914 106.3 44.5 -60.4 -45.4 -5.1 1.3 11.4 686 724 A T H > S+ 0 0 57 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.916 110.9 58.4 -66.9 -32.1 -4.8 -2.3 12.8 687 725 A A H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.935 108.3 43.5 -55.6 -52.1 -8.5 -1.9 13.9 688 726 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.866 109.7 58.3 -65.6 -33.8 -9.6 -1.2 10.3 689 727 A A H X S+ 0 0 40 -4,-1.9 4,-2.8 1,-0.2 -1,-0.2 0.903 103.9 50.9 -67.0 -38.4 -7.3 -4.0 9.1 690 728 A A H X S+ 0 0 6 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.923 109.0 51.8 -64.9 -40.1 -9.2 -6.5 11.3 691 729 A I H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 -2,-0.2 0.972 112.2 45.3 -60.0 -52.3 -12.5 -5.3 9.9 692 730 A M H X S+ 0 0 33 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.893 111.5 53.0 -53.5 -48.2 -11.2 -5.8 6.3 693 731 A E H X S+ 0 0 121 -4,-2.8 4,-1.4 1,-0.2 3,-0.3 0.986 112.0 45.1 -53.5 -54.1 -9.8 -9.1 7.2 694 732 A L H X S+ 0 0 4 -4,-3.0 4,-2.0 1,-0.2 3,-0.3 0.882 110.5 53.8 -55.9 -45.2 -13.2 -10.2 8.6 695 733 A M H X S+ 0 0 7 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.844 102.3 58.5 -59.8 -38.7 -15.1 -8.7 5.5 696 734 A N H < S+ 0 0 84 -4,-2.4 4,-0.4 -3,-0.3 -1,-0.2 0.904 109.4 45.1 -56.2 -37.4 -12.9 -10.8 3.2 697 735 A K H >< S+ 0 0 91 -4,-1.4 3,-0.6 -3,-0.3 4,-0.3 0.869 109.5 54.8 -73.7 -39.0 -14.2 -13.9 5.0 698 736 A L H >< S+ 0 0 1 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.923 102.7 55.2 -59.8 -49.6 -17.8 -12.8 5.0 699 737 A A T 3< S+ 0 0 70 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 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