==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 27-SEP-11 3TZL . COMPND 2 MOLECULE: TRYPTOPHANYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI SUBSP. JEJUNI; . AUTHOR Y.KIM,M.ZHOU,S.GRIMSHAW,W.F.ANDERSON,A.JOACHIMIAK,CENTER FOR . 641 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30270.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 478 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.9 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 . 2 0.3 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 . 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 . 29 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 296 46.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.2 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 2 2 6 0 2 3 1 0 2 2 0 2 2 1 3 0 0 0 0 0 0 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 2 0 2 3 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 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 0 153 0, 0.0 2,-0.1 0, 0.0 136,-0.1 0.000 360.0 360.0 360.0 93.3 35.3 31.3 17.1 2 2 A R - 0 0 72 134,-0.4 137,-2.4 32,-0.1 136,-2.0 -0.416 360.0-151.3 -63.3 128.8 33.8 29.8 20.3 3 3 A V B -a 139 0A 13 30,-0.4 32,-2.2 135,-0.2 2,-0.4 -0.924 16.0-175.8 -99.9 122.1 36.4 28.2 22.6 4 4 A L E -c 35 0B 0 135,-2.2 2,-0.5 -2,-0.5 32,-0.2 -0.976 5.4-176.9-125.4 130.1 35.1 25.3 24.7 5 5 A T E -c 36 0B 14 30,-2.5 32,-1.9 -2,-0.4 2,-0.4 -0.971 13.4-154.1-126.8 122.3 37.0 23.4 27.3 6 6 A G E -c 37 0B 6 -2,-0.5 2,-0.5 135,-0.2 32,-0.2 -0.751 17.8-150.1 -87.6 140.7 35.8 20.4 29.4 7 7 A L E -c 38 0B 18 30,-3.2 32,-2.8 -2,-0.4 53,-0.0 -0.951 9.6-130.0-120.3 121.4 37.6 20.0 32.7 8 8 A Q - 0 0 82 634,-0.5 32,-0.1 -2,-0.5 30,-0.0 -0.416 9.8-160.8 -61.2 131.3 38.2 16.7 34.5 9 9 A P + 0 0 7 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.555 55.8 115.0 -88.0 -7.6 37.1 16.8 38.2 10 10 A S S S- 0 0 43 2,-0.0 -2,-0.1 50,-0.0 43,-0.0 -0.477 73.1 -16.6 -70.8 118.4 39.2 13.7 39.0 11 11 A G S S- 0 0 45 -2,-0.4 2,-0.2 2,-0.0 181,-0.0 0.079 91.0 -44.1 86.4 170.9 42.1 14.4 41.4 12 12 A D - 0 0 88 1,-0.1 2,-0.2 180,-0.0 180,-0.1 -0.542 54.3-117.4 -81.6 136.0 44.1 17.3 42.7 13 13 A L - 0 0 28 -2,-0.2 187,-2.0 4,-0.1 188,-0.5 -0.495 34.5-162.7 -68.8 139.6 45.3 20.1 40.5 14 14 A H B >> -E 199 0C 10 185,-0.3 4,-1.9 -2,-0.2 3,-0.9 -0.782 35.1 -98.9-122.2 168.9 49.1 20.4 40.3 15 15 A I H 3> S+ 0 0 0 183,-2.4 4,-2.8 1,-0.3 5,-0.3 0.774 121.0 61.3 -64.6 -22.5 51.5 23.2 39.2 16 16 A G H 3> S+ 0 0 13 182,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.901 104.9 47.6 -65.7 -42.8 51.9 21.5 35.9 17 17 A N H <>>S+ 0 0 45 -3,-0.9 5,-2.5 2,-0.2 4,-1.2 0.899 114.2 50.1 -58.9 -41.7 48.2 21.9 35.2 18 18 A Y H <>S+ 0 0 25 -4,-1.9 5,-2.7 1,-0.2 3,-0.4 0.972 119.9 29.9 -67.2 -55.4 48.5 25.5 36.2 19 19 A F H <5S+ 0 0 27 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.723 121.7 53.1 -78.8 -19.7 51.4 26.6 34.1 20 20 A G H <5S- 0 0 19 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.619 135.8 -22.1 -90.8 -14.9 50.7 24.2 31.3 21 21 A A T X5S+ 0 0 55 -4,-1.2 4,-2.1 -3,-0.4 -3,-0.2 0.388 120.1 66.9-158.0 -49.9 47.1 25.1 30.7 22 22 A I H > S+ 0 0 65 -6,-0.4 4,-0.7 2,-0.2 -1,-0.2 0.903 110.9 51.1 -64.5 -42.3 46.6 30.4 29.7 25 25 A X H >< S+ 0 0 21 -4,-2.1 3,-1.0 1,-0.2 4,-0.3 0.953 111.5 46.8 -59.2 -51.9 42.8 29.7 30.0 26 26 A V H >< S+ 0 0 23 -4,-2.9 3,-1.5 1,-0.2 -2,-0.2 0.917 111.6 50.6 -57.0 -44.9 42.3 32.3 32.7 27 27 A D H 3< S+ 0 0 84 -4,-2.4 3,-0.4 1,-0.3 -1,-0.2 0.596 102.7 62.2 -73.7 -9.3 44.3 35.0 30.8 28 28 A A T XX S+ 0 0 30 -3,-1.0 3,-0.9 -4,-0.7 4,-0.8 0.487 75.3 95.3 -90.5 -3.4 42.3 34.4 27.6 29 29 A Q T <4 S+ 0 0 15 -3,-1.5 5,-0.2 -4,-0.3 -1,-0.2 0.696 81.4 51.3 -68.4 -22.4 39.0 35.4 29.2 30 30 A E T 34 S+ 0 0 144 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.715 100.4 65.5 -83.7 -20.7 39.0 39.0 28.0 31 31 A K T <4 S- 0 0 156 -3,-0.9 2,-0.3 1,-0.2 -2,-0.2 0.802 119.8 -21.6 -70.8 -34.3 39.7 37.9 24.4 32 32 A S S < S- 0 0 52 -4,-0.8 2,-0.9 -3,-0.0 -1,-0.2 -0.969 79.6 -75.9-163.0 171.0 36.3 36.2 23.9 33 33 A Q - 0 0 95 -2,-0.3 -30,-0.4 -3,-0.1 2,-0.3 -0.704 56.4-158.3 -78.2 109.8 33.4 34.7 25.8 34 34 A X - 0 0 7 -2,-0.9 41,-2.6 -5,-0.2 2,-0.5 -0.669 11.1-145.8 -99.1 149.1 34.8 31.3 26.9 35 35 A F E +cd 4 75B 0 -32,-2.2 -30,-2.5 -2,-0.3 2,-0.4 -0.944 23.9 166.3-112.0 124.5 32.9 28.2 27.8 36 36 A X E -cd 5 76B 0 39,-2.7 41,-1.5 -2,-0.5 2,-0.4 -0.999 7.1-179.2-139.1 135.9 34.3 25.9 30.5 37 37 A F E -cd 6 77B 1 -32,-1.9 -30,-3.2 -2,-0.4 2,-0.6 -0.995 33.0-120.2-138.1 141.1 32.6 23.0 32.2 38 38 A I E -cd 7 78B 1 39,-2.4 41,-2.6 -2,-0.4 2,-1.7 -0.719 32.4-140.0 -72.3 119.0 33.4 20.5 34.9 39 39 A A > + 0 0 2 -32,-2.8 4,-1.2 -2,-0.6 -1,-0.1 -0.501 42.6 152.3 -88.0 73.0 32.9 17.2 33.1 40 40 A N H > + 0 0 8 -2,-1.7 4,-0.6 2,-0.2 -1,-0.2 0.706 68.2 59.5 -78.9 -20.2 31.3 15.1 35.9 41 41 A Y H >4 S+ 0 0 0 -3,-0.2 3,-1.0 2,-0.2 -1,-0.2 0.913 108.0 48.4 -65.4 -43.8 29.3 12.8 33.5 42 42 A H H >4 S+ 0 0 6 1,-0.2 3,-1.8 2,-0.2 4,-0.3 0.866 101.4 63.9 -65.6 -31.4 32.7 11.8 32.1 43 43 A A H >X S+ 0 0 12 -4,-1.2 3,-1.2 1,-0.3 4,-0.6 0.744 89.5 69.7 -63.0 -23.2 34.1 11.2 35.6 44 44 A X T << S+ 0 0 3 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.580 82.7 72.1 -71.6 -11.3 31.6 8.4 36.0 45 45 A T T <4 S+ 0 0 12 -3,-1.8 -1,-0.2 -4,-0.2 71,-0.2 0.711 106.5 35.4 -76.6 -16.2 33.4 6.3 33.5 46 46 A S T <4 S+ 0 0 62 -3,-1.2 2,-0.3 1,-0.3 -2,-0.2 0.483 128.0 17.4-115.1 -3.9 36.3 5.7 36.0 47 47 A S < - 0 0 32 -4,-0.6 -1,-0.3 591,-0.0 368,-0.0 -0.944 39.7-168.7-163.9 143.8 34.4 5.6 39.3 48 48 A Q + 0 0 40 -2,-0.3 2,-1.2 -3,-0.1 3,-0.1 -0.029 53.7 122.2-119.5 26.2 30.8 5.0 40.6 49 49 A D > - 0 0 60 1,-0.2 4,-2.6 589,-0.1 3,-0.3 -0.766 44.7-170.1 -86.9 95.9 31.7 6.1 44.2 50 50 A G H > S+ 0 0 0 587,-1.4 4,-2.4 -2,-1.2 -1,-0.2 0.779 77.1 56.0 -65.1 -32.7 29.2 8.9 44.4 51 51 A E H > S+ 0 0 113 586,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.926 114.7 40.6 -67.5 -40.9 30.3 10.5 47.6 52 52 A K H > S+ 0 0 120 -3,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.919 114.2 52.0 -70.0 -46.7 33.8 10.9 46.2 53 53 A L H X S+ 0 0 15 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.891 109.3 51.7 -57.8 -41.4 32.6 12.0 42.7 54 54 A K H X S+ 0 0 95 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.873 112.4 43.8 -65.7 -40.8 30.4 14.6 44.3 55 55 A Q H X S+ 0 0 91 -4,-1.4 4,-2.7 2,-0.2 -1,-0.2 0.845 109.0 57.8 -71.7 -36.7 33.2 16.1 46.4 56 56 A N H X S+ 0 0 33 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.896 107.3 49.2 -59.0 -38.6 35.6 15.9 43.4 57 57 A S H X S+ 0 0 11 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.915 111.6 47.0 -68.9 -43.3 33.1 18.1 41.5 58 58 A L H X S+ 0 0 44 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.941 113.6 48.9 -61.0 -47.5 32.8 20.7 44.3 59 59 A K H X S+ 0 0 73 -4,-2.7 4,-3.0 1,-0.2 -2,-0.2 0.905 110.1 50.3 -61.9 -43.0 36.6 20.8 44.7 60 60 A A H X S+ 0 0 12 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.915 110.2 50.7 -61.9 -43.0 37.2 21.3 41.0 61 61 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.923 113.8 44.8 -57.2 -47.0 34.6 24.1 40.8 62 62 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.915 112.0 52.7 -67.6 -40.5 36.3 25.8 43.8 63 63 A A H X S+ 0 0 5 -4,-3.0 4,-1.5 1,-0.2 -2,-0.2 0.941 111.8 43.4 -61.7 -48.3 39.8 25.3 42.4 64 64 A F H <>S+ 0 0 9 -4,-2.6 5,-2.4 1,-0.2 -1,-0.2 0.868 115.1 48.7 -71.1 -34.7 39.1 26.8 38.9 65 65 A L H ><5S+ 0 0 4 -4,-1.9 3,-1.6 -5,-0.3 -1,-0.2 0.929 111.9 49.4 -64.7 -43.5 37.2 29.7 40.4 66 66 A S H 3<5S+ 0 0 9 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.767 106.5 57.0 -72.0 -21.5 40.0 30.4 42.9 67 67 A L T 3<5S- 0 0 13 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.413 134.6 -79.5 -89.3 1.2 42.6 30.2 40.1 68 68 A G T < 5S+ 0 0 28 -3,-1.6 -3,-0.2 1,-0.3 2,-0.2 0.468 73.1 151.0 121.6 2.3 40.8 33.0 38.2 69 69 A I < - 0 0 4 -5,-2.4 -1,-0.3 1,-0.1 -43,-0.1 -0.488 34.4-150.5 -62.8 129.2 37.8 31.7 36.2 70 70 A D > - 0 0 52 -2,-0.2 4,-3.1 1,-0.1 3,-0.4 -0.894 10.7-164.4-111.2 104.1 35.4 34.6 36.0 71 71 A P T 4 S+ 0 0 26 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.678 89.3 57.2 -64.7 -17.9 31.8 33.5 35.9 72 72 A Q T 4 S+ 0 0 131 1,-0.1 -3,-0.0 3,-0.1 -2,-0.0 0.908 116.6 31.4 -75.6 -46.1 30.7 36.9 34.7 73 73 A K T 4 S+ 0 0 114 -3,-0.4 -1,-0.1 -40,-0.0 -39,-0.1 0.919 125.1 43.5 -76.2 -45.1 32.9 37.0 31.7 74 74 A S S < S- 0 0 0 -4,-3.1 2,-0.5 -41,-0.1 -39,-0.2 -0.229 80.1-119.1 -95.5 177.7 32.9 33.3 31.0 75 75 A V E +d 35 0B 0 -41,-2.6 -39,-2.7 -2,-0.1 2,-0.5 -0.960 42.0 170.9-120.0 107.6 30.2 30.6 30.9 76 76 A F E +d 36 0B 1 -2,-0.5 2,-0.3 -5,-0.2 222,-0.3 -0.977 8.3 141.8-128.3 120.9 31.3 28.1 33.6 77 77 A W E -d 37 0B 5 -41,-1.5 -39,-2.4 -2,-0.5 2,-0.5 -0.899 51.1 -90.7-149.5 176.7 29.1 25.2 34.7 78 78 A L E >> -d 38 0B 25 217,-0.3 3,-2.3 -2,-0.3 4,-0.6 -0.877 34.9-132.9 -97.4 125.5 28.8 21.6 35.9 79 79 A Q G >4 S+ 0 0 2 -41,-2.6 3,-1.7 -2,-0.5 6,-0.2 0.840 102.9 56.1 -41.6 -49.5 28.1 19.2 33.0 80 80 A S G 34 S+ 0 0 4 1,-0.3 -1,-0.3 -42,-0.3 3,-0.2 0.549 94.8 66.6 -71.3 -11.8 25.2 17.4 34.7 81 81 A D G <4 S+ 0 0 43 -3,-2.3 2,-0.8 1,-0.2 -1,-0.3 0.695 95.8 58.8 -79.5 -21.4 23.2 20.6 35.3 82 82 A V X< + 0 0 2 -3,-1.7 3,-1.3 -4,-0.6 -1,-0.2 -0.782 68.5 176.8-108.6 88.5 22.7 21.0 31.5 83 83 A K T >> + 0 0 84 -2,-0.8 3,-1.7 1,-0.3 4,-0.7 0.596 60.7 86.0 -76.0 -9.2 20.9 17.7 30.8 84 84 A E H >> S+ 0 0 34 1,-0.3 4,-2.0 2,-0.2 3,-0.6 0.814 76.3 70.9 -57.7 -32.5 20.3 18.5 27.1 85 85 A V H <> S+ 0 0 4 -3,-1.3 4,-2.1 1,-0.2 -1,-0.3 0.804 92.3 59.2 -58.2 -26.5 23.7 17.1 26.4 86 86 A X H <> S+ 0 0 4 -3,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.897 105.3 45.8 -68.4 -42.5 22.3 13.6 27.2 87 87 A E H < S+ 0 0 2 -4,-2.0 3,-1.5 1,-0.2 4,-0.4 0.933 108.8 52.3 -65.8 -45.5 20.9 11.4 18.7 92 92 A L H >< S+ 0 0 0 -4,-3.8 3,-1.6 1,-0.3 4,-0.4 0.813 97.8 67.3 -61.0 -28.0 24.6 11.6 17.7 93 93 A S G >< S+ 0 0 0 -4,-1.6 348,-2.2 1,-0.3 3,-0.6 0.738 91.3 62.6 -64.3 -20.6 25.0 7.9 18.3 94 94 A Q G < S+ 0 0 13 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.692 107.9 43.1 -80.6 -13.2 22.7 7.3 15.3 95 95 A F G < S+ 0 0 20 -3,-1.6 -1,-0.2 -4,-0.4 -2,-0.2 0.387 94.5 95.2-106.6 -0.1 25.3 9.0 13.2 96 96 A T < - 0 0 0 -3,-0.6 344,-3.3 -4,-0.4 345,-0.3 -0.849 65.7-144.1-102.4 112.0 28.4 7.3 14.7 97 97 A P B >> -F 439 0D 28 0, 0.0 3,-0.8 0, 0.0 4,-0.7 -0.504 18.0-129.8 -65.3 137.4 29.7 4.3 12.9 98 98 A X H >> S+ 0 0 7 340,-3.0 4,-2.6 1,-0.2 3,-1.9 0.896 106.4 67.9 -55.2 -40.9 31.1 1.7 15.4 99 99 A G H 3> S+ 0 0 36 339,-0.3 4,-1.5 1,-0.3 -1,-0.2 0.847 94.7 55.3 -44.1 -45.1 34.3 1.6 13.2 100 100 A L H <4 S+ 0 0 32 -3,-0.8 4,-0.3 1,-0.2 -1,-0.3 0.783 114.3 39.8 -59.0 -32.1 35.0 5.2 14.3 101 101 A L H << S+ 0 0 2 -3,-1.9 3,-0.3 -4,-0.7 -2,-0.2 0.785 108.5 58.5 -93.5 -32.5 34.8 4.2 18.0 102 102 A E H < S+ 0 0 94 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.799 106.5 51.5 -65.2 -29.4 36.6 0.8 17.7 103 103 A R S < S+ 0 0 166 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.717 80.1 118.7 -78.5 -25.0 39.7 2.5 16.3 104 104 A A > - 0 0 2 -4,-0.3 4,-1.1 -3,-0.3 3,-0.3 -0.194 53.5-155.0 -54.6 128.1 39.9 5.1 19.1 105 105 A H H > S+ 0 0 64 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.813 85.1 68.5 -75.7 -28.8 43.2 4.7 20.9 106 106 A S H > S+ 0 0 10 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.854 99.9 47.6 -62.2 -37.8 41.9 6.3 24.2 107 107 A Y H > S+ 0 0 40 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.940 114.0 47.4 -67.2 -48.1 39.6 3.4 25.0 108 108 A K H X S+ 0 0 121 -4,-1.1 4,-2.4 1,-0.2 -2,-0.2 0.917 113.4 48.8 -56.1 -46.0 42.4 0.8 24.2 109 109 A D H X S+ 0 0 86 -4,-3.0 4,-1.2 1,-0.2 -1,-0.2 0.853 112.3 47.4 -63.2 -39.4 44.9 2.8 26.4 110 110 A K H <>S+ 0 0 35 -4,-1.9 5,-2.1 -5,-0.2 -1,-0.2 0.836 113.3 48.3 -74.2 -33.7 42.5 3.1 29.3 111 111 A V H ><5S+ 0 0 50 -4,-2.1 3,-1.8 3,-0.2 -2,-0.2 0.908 107.8 55.1 -69.4 -43.5 41.6 -0.6 29.2 112 112 A A H 3<5S+ 0 0 90 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.802 104.8 53.6 -62.2 -31.0 45.3 -1.6 29.0 113 113 A K T 3<5S- 0 0 156 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.183 131.3 -88.9 -92.2 16.3 46.1 0.4 32.2 114 114 A G T < 5S+ 0 0 68 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.257 77.0 140.7 106.3 -11.6 43.3 -1.4 34.1 115 115 A L < - 0 0 54 -5,-2.1 -1,-0.3 1,-0.1 2,-0.2 -0.241 63.1 -87.3 -62.9 154.1 40.1 0.5 33.7 116 116 A S - 0 0 76 -71,-0.2 2,-2.5 1,-0.1 5,-0.2 -0.423 29.5-126.4 -68.7 131.5 36.8 -1.5 33.2 117 117 A A + 0 0 43 -2,-0.2 302,-2.3 -6,-0.1 303,-0.3 -0.419 58.9 151.7 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57.0 -63.0 -35.9 41.5 12.1 18.2 149 149 A H H > S+ 0 0 4 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.890 107.7 47.3 -59.0 -41.1 38.4 12.6 20.3 150 150 A V H X S+ 0 0 3 -4,-1.4 4,-2.1 -3,-0.3 -2,-0.2 0.920 111.2 52.2 -66.8 -39.7 38.0 16.1 18.8 151 151 A E H X S+ 0 0 102 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.876 107.6 51.8 -62.4 -39.1 38.6 14.6 15.4 152 152 A I H X S+ 0 0 6 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.908 106.8 53.8 -63.3 -41.7 35.9 12.0 16.1 153 153 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.902 109.6 47.9 -58.6 -43.3 33.5 14.9 17.1 154 154 A R H X S+ 0 0 89 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.904 108.2 53.7 -66.0 -42.0 34.2 16.5 13.7 155 155 A D H X S+ 0 0 60 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.863 110.7 47.9 -61.0 -37.0 33.6 13.3 11.8 156 156 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.925 109.8 51.6 -68.4 -46.0 30.3 13.0 13.5 157 157 A A H X S+ 0 0 0 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.890 108.4 52.9 -57.1 -41.5 29.4 16.6 12.7 158 158 A L H X S+ 0 0 68 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.914 109.4 48.4 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59.9 13.1 34.6 189 189 A K B -H 183 0F 130 -6,-0.2 2,-0.4 1,-0.1 -6,-0.2 -0.264 64.3-108.5 -50.6 127.3 56.9 15.0 33.2 190 190 A X + 0 0 8 -8,-2.7 2,-0.3 -6,-0.1 -8,-0.1 -0.479 59.2 145.8 -64.7 121.7 54.8 16.0 36.2 191 191 A S > > - 0 0 27 -2,-0.4 5,-1.2 1,-0.1 3,-1.1 -0.991 58.0-122.6-156.8 153.0 51.6 14.0 36.3 192 192 A K G > 5S+ 0 0 82 -2,-0.3 3,-1.4 1,-0.3 5,-0.1 0.877 112.1 57.7 -56.7 -40.2 49.2 12.4 38.7 193 193 A S G 3 5S+ 0 0 91 1,-0.3 -1,-0.3 2,-0.1 -3,-0.0 0.696 108.1 47.4 -70.7 -15.6 49.7 8.9 37.2 194 194 A Y G < 5S- 0 0 134 -3,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.472 101.4-135.3 -96.8 -4.6 53.5 9.2 38.0 195 195 A Q T < 5S+ 0 0 174 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.874 71.2 119.2 49.7 42.0 52.8 10.5 41.6 196 196 A N < + 0 0 1 -5,-1.2 -11,-2.4 -7,-0.1 -10,-0.2 -0.057 42.2 133.1-121.3 29.9 55.5 13.1 41.1 197 197 A T - 0 0 18 -13,-0.2 2,-0.5 -6,-0.2 -13,-0.1 -0.440 51.3-150.3 -91.9 156.2 53.3 16.2 41.6 198 198 A I - 0 0 0 -2,-0.1 -183,-2.4 13,-0.0 -182,-0.2 -0.990 34.2-143.6-114.1 111.4 53.5 19.4 43.6 199 199 A D B -E 14 0C 20 -2,-0.5 3,-0.5 -185,-0.2 -185,-0.3 -0.512 10.4-145.6 -86.0 147.9 49.9 20.2 44.3 200 200 A I S S+ 0 0 0 -187,-2.0 -186,-0.1 1,-0.2 -1,-0.1 0.907 92.1 43.1 -74.1 -47.8 48.4 23.7 44.4 201 201 A F S S+ 0 0 31 -188,-0.5 2,-0.2 76,-0.0 -1,-0.2 -0.144 85.8 118.9-101.4 38.8 45.7 23.4 47.2 202 202 A S - 0 0 17 -3,-0.5 76,-0.0 1,-0.1 2,-0.0 -0.604 68.9 -97.8 -99.6 160.5 47.6 21.4 49.8 203 203 A S > - 0 0 64 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.308 38.3-108.5 -64.8 161.0 48.6 22.4 53.4 204 204 A E H > S+ 0 0 129 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.884 122.5 55.1 -58.8 -38.3 52.1 23.8 53.9 205 205 A K H > S+ 0 0 165 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.920 110.5 44.7 -61.2 -44.3 52.9 20.5 55.7 206 206 A T H > S+ 0 0 54 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.911 112.1 51.1 -67.0 -44.0 51.8 18.6 52.7 207 207 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.902 106.0 56.7 -60.2 -41.5 53.6 20.8 50.2 208 208 A K H X S+ 0 0 139 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.909 105.9 50.4 -55.5 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H > S+ 0 0 70 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.698 111.2 57.6 -82.6 -20.5 -23.6 -18.0 16.9 565 244 B G H > S+ 0 0 8 -3,-0.5 4,-1.9 2,-0.2 -2,-0.2 0.907 109.3 45.1 -69.2 -43.1 -22.5 -15.3 14.4 566 245 B Q H X S+ 0 0 45 -4,-2.6 4,-3.4 1,-0.2 -2,-0.2 0.899 110.9 54.8 -65.7 -41.3 -20.1 -17.8 12.9 567 246 B K H X S+ 0 0 97 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.902 106.8 49.5 -59.8 -44.1 -22.8 -20.4 12.9 568 247 B E H X S+ 0 0 132 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.886 113.9 46.3 -64.9 -37.6 -25.2 -18.1 11.0 569 248 B L H X S+ 0 0 3 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.928 110.3 53.1 -65.8 -45.6 -22.4 -17.5 8.4 570 249 B Q H X S+ 0 0 43 -4,-3.4 4,-2.8 1,-0.2 5,-0.2 0.842 105.8 53.9 -59.1 -33.7 -21.6 -21.2 8.2 571 250 B I H X S+ 0 0 86 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.899 107.1 51.8 -66.6 -39.0 -25.2 -21.9 7.5 572 251 B R H X S+ 0 0 58 -4,-1.4 4,-1.1 2,-0.2 6,-0.3 0.882 111.3 48.0 -64.8 -39.1 -25.0 -19.5 4.6 573 252 B Y H < S+ 0 0 0 -4,-2.2 -27,-2.4 1,-0.2 3,-0.5 0.957 114.8 43.1 -61.9 -55.1 -21.9 -21.3 3.3 574 253 B E H < S+ 0 0 101 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.786 110.1 58.3 -65.7 -28.5 -23.4 -24.8 3.6 575 254 B K H < S- 0 0 171 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.856 92.1-156.3 -69.5 -34.9 -26.8 -23.6 2.1 576 255 B G < + 0 0 5 -4,-1.1 -32,-0.2 -3,-0.5 -33,-0.1 -0.273 58.1 106.6 77.1-175.8 -25.3 -22.3 -1.1 577 256 B G S S+ 0 0 40 -34,-1.6 2,-0.4 -35,-0.2 -34,-0.2 0.247 70.9 84.8 87.7 -15.0 -27.0 -19.7 -3.2 578 257 B E - 0 0 50 -6,-0.3 -1,-0.1 -34,-0.2 -2,-0.1 -0.989 69.2-145.6-121.0 130.7 -24.5 -17.0 -2.1 579 258 B G > - 0 0 6 -2,-0.4 4,-1.8 -3,-0.1 3,-0.2 -0.332 28.4-105.6 -89.3 170.8 -21.2 -16.6 -3.9 580 259 B Y H > S+ 0 0 18 -40,-0.3 4,-2.3 1,-0.2 5,-0.2 0.777 118.3 62.9 -66.0 -29.4 -17.7 -15.6 -2.6 581 260 B G H > S+ 0 0 48 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.932 106.3 45.1 -59.7 -44.9 -18.1 -12.1 -4.1 582 261 B H H > S+ 0 0 87 -3,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.887 110.0 53.5 -68.7 -38.2 -21.1 -11.6 -1.8 583 262 B F H X S+ 0 0 1 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.881 108.3 51.1 -62.4 -35.8 -19.3 -13.1 1.2 584 263 B K H X S+ 0 0 35 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.915 108.0 51.9 -65.4 -42.2 -16.4 -10.6 0.6 585 264 B I H X S+ 0 0 92 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.926 111.3 48.1 -56.5 -46.3 -19.0 -7.8 0.5 586 265 B Y H X S+ 0 0 44 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.910 107.1 55.5 -57.8 -46.1 -20.3 -9.1 3.8 587 266 B L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.908 104.2 54.7 -58.3 -43.1 -16.7 -9.2 5.2 588 267 B N H X S+ 0 0 24 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.924 107.5 49.7 -51.9 -49.1 -16.3 -5.5 4.3 589 268 B E H X S+ 0 0 119 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.895 111.4 49.5 -57.7 -44.9 -19.5 -4.7 6.4 590 269 B L H X S+ 0 0 29 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.940 114.5 43.1 -59.3 -51.4 -18.1 -6.7 9.3 591 270 B V H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.932 114.5 49.5 -65.2 -45.0 -14.7 -5.1 9.3 592 271 B N H < S+ 0 0 28 -4,-2.9 4,-0.4 -5,-0.2 -1,-0.2 0.854 115.4 43.5 -62.3 -35.5 -16.1 -1.5 8.8 593 272 B A H < S+ 0 0 72 -4,-1.9 4,-0.4 -5,-0.2 3,-0.4 0.880 111.5 53.2 -78.4 -39.0 -18.6 -1.8 11.6 594 273 B Y H < S+ 0 0 89 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.838 120.7 31.4 -65.5 -35.0 -16.2 -3.5 14.0 595 274 B F S X S+ 0 0 3 -4,-1.9 4,-3.0 -5,-0.2 5,-0.3 0.391 88.9 104.8-105.1 4.1 -13.6 -0.8 13.7 596 275 B K H > S+ 0 0 119 -3,-0.4 4,-2.0 -4,-0.4 5,-0.2 0.897 84.3 42.5 -54.4 -47.7 -15.9 2.1 13.0 597 276 B E H > S+ 0 0 161 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.911 114.7 49.9 -69.3 -43.3 -15.6 3.6 16.5 598 277 B A H > S+ 0 0 15 -4,-0.3 4,-2.8 1,-0.2 -2,-0.2 0.918 111.0 49.7 -60.8 -45.5 -11.8 3.1 16.7 599 278 B R H X S+ 0 0 25 -4,-3.0 4,-2.7 2,-0.2 -1,-0.2 0.897 111.3 48.8 -60.7 -43.0 -11.3 4.8 13.3 600 279 B E H X S+ 0 0 102 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.898 114.2 45.8 -64.8 -41.0 -13.4 7.8 14.2 601 280 B K H X S+ 0 0 88 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.905 112.0 52.5 -66.5 -42.4 -11.6 8.2 17.5 602 281 B Y H X S+ 0 0 25 -4,-2.8 4,-1.2 2,-0.2 -2,-0.2 0.959 111.7 44.9 -56.1 -55.7 -8.2 7.7 15.7 603 282 B N H X S+ 0 0 78 -4,-2.7 4,-2.0 1,-0.2 3,-0.2 0.866 111.3 53.8 -58.2 -41.8 -9.0 10.4 13.1 604 283 B E H X S+ 0 0 70 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.912 106.5 51.8 -58.4 -45.1 -10.3 12.8 15.8 605 284 B L H < S+ 0 0 1 -4,-2.4 7,-0.4 1,-0.2 -1,-0.2 0.775 114.1 44.1 -65.9 -25.4 -7.1 12.4 17.8 606 285 B L H < S+ 0 0 51 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.780 113.8 48.6 -88.2 -29.1 -5.0 13.3 14.8 607 286 B E H < S+ 0 0 153 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.805 117.4 41.2 -81.7 -32.1 -7.2 16.2 13.6 608 287 B K S >X S- 0 0 111 -4,-2.4 3,-1.5 -5,-0.2 4,-0.8 -0.770 71.4-178.6-116.7 86.6 -7.3 17.8 17.0 609 288 B P H 3> S+ 0 0 72 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.759 72.8 69.5 -56.5 -32.4 -3.7 17.5 18.3 610 289 B S H 3> S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.828 95.9 53.6 -60.9 -32.7 -4.5 19.2 21.7 611 290 B H H <> S+ 0 0 64 -3,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.917 110.0 45.6 -70.0 -41.0 -6.6 16.2 22.8 612 291 B L H X S+ 0 0 4 -4,-0.8 4,-2.8 -7,-0.4 5,-0.2 0.927 112.3 52.5 -66.7 -42.0 -3.8 13.7 22.1 613 292 B K H X S+ 0 0 129 -4,-2.4 4,-3.0 1,-0.2 5,-0.2 0.902 106.2 53.7 -58.2 -44.9 -1.3 15.9 23.8 614 293 B E H X S+ 0 0 124 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.908 112.4 44.7 -53.3 -46.7 -3.5 16.2 26.9 615 294 B I H X S+ 0 0 22 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.918 115.0 45.7 -69.5 -46.1 -3.6 12.4 27.2 616 295 B L H X S+ 0 0 11 -4,-2.8 4,-2.4 2,-0.2 -217,-0.3 0.862 111.6 54.1 -63.7 -36.1 0.1 11.9 26.6 617 296 B D H X S+ 0 0 64 -4,-3.0 4,-1.6 -5,-0.2 -2,-0.2 0.909 108.6 48.9 -66.4 -40.7 0.9 14.7 29.0 618 297 B F H X S+ 0 0 73 -4,-2.0 4,-1.3 -5,-0.2 -2,-0.2 0.918 111.3 48.5 -61.7 -47.7 -1.2 13.0 31.7 619 298 B G H X S+ 0 0 2 -4,-2.1 4,-2.1 -222,-0.3 3,-0.5 0.929 109.3 54.4 -57.9 -45.1 0.5 9.6 31.1 620 299 B A H X S+ 0 0 0 -4,-2.4 4,-3.1 1,-0.2 -1,-0.2 0.854 103.4 55.3 -60.8 -35.1 3.9 11.3 31.3 621 300 B T H X S+ 0 0 70 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.846 108.6 47.8 -68.3 -33.2 3.2 12.8 34.7 622 301 B K H X S+ 0 0 56 -4,-1.3 4,-1.0 -3,-0.5 -1,-0.2 0.910 117.5 40.9 -72.9 -41.6 2.4 9.4 36.2 623 302 B A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 3,-0.3 0.912 112.6 55.6 -71.8 -42.0 5.5 7.8 34.7 624 303 B R H X S+ 0 0 72 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.831 101.8 56.7 -60.9 -34.9 7.7 10.8 35.5 625 304 B K H X S+ 0 0 129 -4,-1.4 4,-1.7 2,-0.2 -1,-0.2 0.913 111.1 44.1 -64.4 -39.0 6.8 10.8 39.2 626 305 B I H X S+ 0 0 32 -4,-1.0 4,-2.0 -3,-0.3 -2,-0.2 0.919 113.7 49.9 -70.9 -43.8 8.0 7.2 39.4 627 306 B A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.871 109.4 52.3 -61.1 -38.4 11.1 8.0 37.4 628 307 B Q H X S+ 0 0 84 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.884 107.5 51.6 -67.6 -39.7 11.9 11.0 39.6 629 308 B E H X S+ 0 0 96 -4,-1.7 4,-1.2 -5,-0.2 -1,-0.2 0.909 112.1 46.4 -62.8 -40.9 11.6 8.9 42.7 630 309 B K H >X S+ 0 0 9 -4,-2.0 4,-2.3 1,-0.2 3,-0.5 0.949 111.4 51.8 -66.9 -46.0 14.1 6.3 41.2 631 310 B X H 3X S+ 0 0 6 -4,-2.7 4,-3.1 1,-0.2 -1,-0.2 0.819 101.5 60.4 -61.1 -32.2 16.5 9.0 40.1 632 311 B Q H 3X S+ 0 0 135 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.895 109.8 43.7 -60.6 -39.8 16.5 10.6 43.6 633 312 B K H S+ 0 0 53 -4,-3.1 4,-1.6 1,-0.2 5,-1.6 0.856 101.9 55.2 -58.9 -39.7 21.6 10.5 42.5 636 315 B E H <5S+ 0 0 135 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.865 113.0 43.3 -62.1 -33.6 22.5 9.7 46.1 637 316 B K H <5S+ 0 0 58 -4,-1.2 -587,-1.4 -3,-0.4 -2,-0.2 0.771 119.1 39.6 -84.1 -27.9 24.7 6.8 44.8 638 317 B I H <5S- 0 0 1 -4,-1.9 -2,-0.2 -588,-0.2 -3,-0.2 0.528 113.0-109.7-103.7 -8.7 26.4 8.5 41.8 639 318 B G T <5 0 0 11 -4,-1.6 -3,-0.2 -5,-0.3 -4,-0.1 0.708 360.0 360.0 94.9 22.5 26.9 11.9 43.5 640 319 B L < 0 0 50 -5,-1.6 -4,-0.2 -6,-0.2 -5,-0.1 0.659 360.0 360.0 -98.0 360.0 24.4 14.1 41.7 641 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 642 331 A W 0 0 25 0, 0.0 -634,-0.5 0, 0.0 -499,-0.1 0.000 360.0 360.0 360.0 360.0 38.4 15.6 28.4 643 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 644 331 B W 0 0 56 0, 0.0 -315,-0.4 0, 0.0 -180,-0.1 0.000 360.0 360.0 360.0 360.0 11.4 -3.2 21.6