==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 12-JUN-09 3HTZ . COMPND 2 MOLECULE: ALANYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR M.GUO,M.A.SWAIRJO,P.SCHIMMEL . 447 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20382.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 321 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 1 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 . 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 . 22 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 2 2 0 2 0 2 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 2 3 1 0 0 1 1 1 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 0 0 0 0 0 0 0 0 1 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 S 0 0 129 0, 0.0 2,-0.5 0, 0.0 229,-0.2 0.000 360.0 360.0 360.0 -39.4 1.8 2.3 -42.7 2 2 A L - 0 0 36 224,-0.2 227,-0.1 227,-0.1 228,-0.0 -0.974 360.0-129.2-122.0 126.3 4.0 3.3 -39.7 3 3 A S > - 0 0 33 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.289 26.3-116.6 -62.0 154.3 6.9 1.2 -38.5 4 4 A A H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.928 118.8 52.4 -58.4 -44.6 6.8 0.5 -34.8 5 5 A H H > S+ 0 0 31 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.872 109.6 49.6 -58.7 -39.8 10.0 2.5 -34.4 6 6 A E H > S+ 0 0 104 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.875 106.7 54.5 -66.3 -40.7 8.4 5.4 -36.2 7 7 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.892 106.4 53.1 -61.9 -40.4 5.3 5.3 -34.0 8 8 A R H X S+ 0 0 15 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.955 109.8 44.9 -60.3 -55.1 7.4 5.6 -30.9 9 9 A E H X S+ 0 0 92 -4,-1.6 4,-3.7 2,-0.2 5,-0.3 0.890 112.0 53.4 -60.4 -42.6 9.3 8.7 -31.9 10 10 A L H X S+ 0 0 48 -4,-2.0 4,-3.7 2,-0.2 5,-0.3 0.978 107.4 49.8 -54.1 -60.6 6.2 10.5 -33.2 11 11 A F H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.889 117.4 42.7 -43.9 -47.8 4.3 9.9 -29.9 12 12 A L H X S+ 0 0 12 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.959 117.0 43.6 -67.5 -53.8 7.3 11.4 -28.1 13 13 A S H X S+ 0 0 22 -4,-3.7 4,-1.3 1,-0.2 -2,-0.2 0.810 111.7 56.8 -64.1 -30.3 8.0 14.3 -30.4 14 14 A F H < S+ 0 0 9 -4,-3.7 -1,-0.2 -5,-0.3 -2,-0.2 0.924 112.8 38.1 -66.8 -46.7 4.3 15.1 -30.6 15 15 A F H ><>S+ 0 0 0 -4,-1.8 3,-1.7 -5,-0.3 5,-1.6 0.826 111.0 60.0 -74.9 -31.2 3.9 15.5 -26.8 16 16 A E H ><5S+ 0 0 80 -4,-2.5 3,-0.9 1,-0.3 -1,-0.2 0.837 94.1 66.3 -58.7 -32.7 7.3 17.2 -26.7 17 17 A K T 3<5S+ 0 0 146 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.325 103.2 50.6 -69.4 10.1 5.7 19.7 -29.0 18 18 A K T < 5S- 0 0 45 -3,-1.7 -1,-0.3 2,-0.2 -2,-0.1 -0.190 129.1 -77.3-148.8 48.1 3.6 20.5 -26.0 19 19 A G T < 5S+ 0 0 58 -3,-0.9 41,-0.4 1,-0.2 2,-0.3 0.320 85.5 136.5 81.4 -8.8 5.6 21.2 -22.9 20 20 A H < - 0 0 6 -5,-1.6 2,-0.6 -6,-0.1 41,-0.3 -0.555 49.2-139.3 -77.0 132.5 6.3 17.5 -22.2 21 21 A T E -a 61 0A 62 39,-2.6 41,-1.7 -2,-0.3 2,-1.3 -0.820 21.7-122.4 -90.7 122.9 9.9 16.6 -21.2 22 22 A R E -a 62 0A 78 -2,-0.6 2,-0.4 39,-0.2 41,-0.2 -0.508 31.1-169.4 -68.5 96.0 11.0 13.3 -22.8 23 23 A V - 0 0 32 39,-1.9 41,-0.3 -2,-1.3 2,-0.1 -0.759 20.8-126.1 -84.8 130.9 11.8 11.2 -19.8 24 24 A K - 0 0 180 -2,-0.4 41,-0.1 1,-0.2 -1,-0.0 -0.416 39.5 -74.5 -79.6 156.7 13.6 8.0 -20.9 25 25 A S - 0 0 16 39,-0.4 -1,-0.2 -2,-0.1 40,-0.1 -0.211 45.8-130.0 -53.0 124.3 12.4 4.6 -20.0 26 26 A A - 0 0 28 1,-0.1 40,-0.4 -3,-0.1 -1,-0.1 -0.491 42.0 -86.2 -67.8 145.9 13.2 3.7 -16.3 27 27 A P - 0 0 62 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.143 35.1-114.5 -52.2 152.2 14.9 0.3 -16.0 28 28 A L S S+ 0 0 0 250,-0.2 11,-2.7 10,-0.1 40,-0.1 0.803 103.8 70.4 -58.7 -30.9 12.6 -2.7 -15.8 29 29 A V S S- 0 0 27 9,-0.2 2,-0.4 253,-0.2 9,-0.2 -0.817 90.8-125.2 -94.8 121.1 13.8 -3.3 -12.3 30 30 A P > - 0 0 18 0, 0.0 3,-0.8 0, 0.0 -2,-0.1 -0.515 11.6-147.6 -67.2 116.2 12.7 -0.7 -9.7 31 31 A E T 3 S+ 0 0 176 -2,-0.4 2,-0.2 1,-0.3 -2,-0.0 0.862 92.2 19.6 -52.1 -42.3 15.8 0.8 -8.0 32 32 A N T 3 S+ 0 0 148 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 -0.591 100.1 84.0-136.0 75.9 13.9 1.2 -4.7 33 33 A D X + 0 0 54 -3,-0.8 3,-1.0 -2,-0.2 -1,-0.1 -0.342 41.2 177.5-167.0 73.6 10.7 -0.9 -4.5 34 34 A P T 3 S+ 0 0 107 0, 0.0 -3,-0.0 0, 0.0 3,-0.0 0.577 79.4 62.0 -63.6 -9.1 11.6 -4.4 -3.3 35 35 A T T 3 S+ 0 0 120 1,-0.1 2,-0.5 2,-0.0 -2,-0.0 0.844 96.2 61.6 -83.7 -37.9 7.9 -5.3 -3.3 36 36 A L < - 0 0 26 -3,-1.0 -3,-0.1 1,-0.2 3,-0.1 -0.808 66.9-162.4 -93.3 126.0 7.4 -4.8 -7.0 37 37 A L + 0 0 33 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.936 69.3 7.3 -74.5 -47.8 9.5 -7.1 -9.2 38 38 A F S S- 0 0 5 -9,-0.2 2,-0.4 30,-0.1 -9,-0.2 -0.954 80.8 -96.4-136.7 154.7 9.2 -5.2 -12.5 39 39 A V + 0 0 4 -11,-2.7 29,-2.6 -2,-0.3 3,-0.1 -0.579 38.8 178.8 -66.4 120.9 7.9 -2.0 -13.9 40 40 A N + 0 0 21 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.526 57.3 9.5-105.8 -10.5 4.5 -2.9 -15.3 41 41 A A S > S- 0 0 17 25,-0.1 3,-1.7 1,-0.1 -1,-0.3 -0.966 79.9 -87.0-166.9 146.5 3.4 0.5 -16.6 42 42 A G T 3 S+ 0 0 1 -2,-0.3 4,-0.3 1,-0.2 -1,-0.1 0.675 112.2 44.8 2.7 -82.5 4.2 4.2 -17.4 43 43 A M T >> S+ 0 0 17 1,-0.2 3,-1.0 2,-0.2 4,-0.6 0.600 84.7 92.5 -69.7 -16.7 3.6 6.1 -14.1 44 44 A V G X4 S+ 0 0 16 -3,-1.7 3,-1.7 1,-0.3 4,-0.3 0.909 90.9 45.1 -46.7 -56.6 5.4 3.6 -11.8 45 45 A P G 34 S+ 0 0 36 0, 0.0 -1,-0.3 0, 0.0 3,-0.3 0.801 118.5 46.2 -49.4 -32.8 8.7 5.5 -12.1 46 46 A F G <> S+ 0 0 3 -3,-1.0 4,-2.1 -4,-0.3 3,-0.4 0.308 79.7 112.2 -96.8 7.7 6.6 8.7 -11.6 47 47 A K T << S+ 0 0 59 -3,-1.7 4,-0.4 -4,-0.6 -1,-0.2 0.862 77.2 45.9 -51.5 -49.4 4.6 7.3 -8.7 48 48 A N T >>>S+ 0 0 59 -4,-0.3 5,-2.2 -3,-0.3 4,-2.1 0.854 109.9 54.6 -65.4 -36.4 6.1 9.6 -6.0 49 49 A V T 345S+ 0 0 19 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.894 104.6 54.2 -64.1 -40.0 5.7 12.7 -8.2 50 50 A F T 3<5S+ 0 0 9 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.630 115.7 41.6 -65.9 -13.7 2.0 11.8 -8.6 51 51 A L T <45S- 0 0 80 -3,-0.9 -2,-0.2 -4,-0.4 -1,-0.2 0.683 114.8-110.7-106.3 -27.0 1.9 11.8 -4.8 52 52 A G T <5S+ 0 0 64 -4,-2.1 -3,-0.2 2,-0.3 3,-0.1 0.826 88.7 106.4 93.6 40.3 4.0 14.9 -3.9 53 53 A L S S-K 74 0B 22 3,-0.9 3,-1.5 -3,-0.2 5,-0.1 -0.998 90.1 -33.8-148.7 145.7 4.2 -10.7 -11.5 72 72 A G T 3 S- 0 0 57 -2,-0.3 3,-0.4 1,-0.2 -36,-0.0 -0.115 116.1 -0.9 57.6-133.8 1.4 -10.1 -8.9 73 73 A K T 3 S+ 0 0 202 1,-0.3 -1,-0.2 0, 0.0 2,-0.2 0.553 136.6 47.7 -73.4 -8.9 -1.7 -8.2 -9.8 74 74 A H E < S+K 71 0B 40 -3,-1.5 -3,-0.9 -6,-0.1 2,-0.5 -0.631 76.6 140.9-131.5 73.1 -0.6 -7.6 -13.4 75 75 A N E +K 70 0B 50 -3,-0.4 3,-0.3 -2,-0.2 -5,-0.2 -0.893 16.0 161.8-128.5 101.2 0.6 -10.9 -14.5 76 76 A D >> + 0 0 30 -7,-2.4 3,-2.0 -2,-0.5 4,-1.1 0.368 45.3 110.0 -98.7 3.8 -0.1 -12.1 -18.1 77 77 A L G >4 S+ 0 0 18 -8,-0.6 3,-0.6 1,-0.3 -1,-0.2 0.841 72.0 58.6 -48.3 -43.8 2.6 -14.9 -18.2 78 78 A E G 34 S+ 0 0 157 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.715 109.9 43.7 -62.9 -22.0 0.1 -17.7 -18.1 79 79 A Q G X> S+ 0 0 71 -3,-2.0 3,-2.0 8,-0.1 4,-0.8 0.645 80.7 120.0 -98.9 -19.0 -1.6 -16.5 -21.3 80 80 A V T << S+ 0 0 0 -4,-1.1 188,-0.1 -3,-0.6 7,-0.1 -0.257 81.3 17.6 -55.8 124.5 1.5 -15.7 -23.4 81 81 A G T 34 S+ 0 0 1 2,-0.4 -1,-0.3 5,-0.3 186,-0.2 -0.082 110.6 76.8 106.2 -31.8 1.6 -17.7 -26.6 82 82 A Y T <4 S+ 0 0 78 -3,-2.0 2,-0.2 185,-0.1 -2,-0.2 0.739 98.4 35.3 -85.0 -24.8 -2.1 -18.7 -26.6 83 83 A T S < S- 0 0 47 -4,-0.8 -2,-0.4 181,-0.1 3,-0.0 -0.675 76.6-120.2-122.5 178.4 -3.5 -15.4 -27.8 84 84 A S S S+ 0 0 31 -2,-0.2 151,-2.2 1,-0.1 152,-0.2 0.260 104.6 47.9-101.2 10.8 -2.4 -12.6 -30.2 85 85 A R S S+ 0 0 28 149,-0.1 2,-0.3 150,-0.1 -1,-0.1 0.504 82.7 99.4-129.0 -10.1 -2.4 -9.8 -27.5 86 86 A H + 0 0 39 -7,-0.2 -5,-0.3 -10,-0.0 2,-0.3 -0.663 41.2 172.6-100.0 143.8 -0.4 -10.9 -24.5 87 87 A H - 0 0 10 -2,-0.3 -11,-0.3 1,-0.2 3,-0.1 -0.933 36.8-157.5-139.6 155.9 3.1 -10.2 -23.5 88 88 A T S S+ 0 0 0 1,-0.4 -19,-2.0 -2,-0.3 2,-0.4 0.799 97.9 28.4 -87.2 -66.2 5.7 -10.5 -20.8 89 89 A F E S+B 68 0A 0 182,-0.4 -1,-0.4 -21,-0.2 2,-0.3 -0.762 77.8 142.9 -94.6 139.6 7.7 -7.5 -22.2 90 90 A F E -B 67 0A 23 -23,-2.0 -23,-2.7 -2,-0.4 2,-0.4 -0.963 44.1-107.2-162.7 167.6 6.1 -4.7 -24.1 91 91 A E E -B 66 0A 0 -2,-0.3 131,-2.7 -25,-0.2 2,-0.5 -0.884 23.7-157.9-109.3 133.3 6.5 -0.9 -24.5 92 92 A M E -BC 65 221A 33 -27,-2.1 -27,-2.8 -2,-0.4 2,-0.4 -0.938 5.5-150.8-113.4 122.5 4.0 1.6 -23.2 93 93 A L E +BC 64 220A 0 127,-3.6 127,-2.5 -2,-0.5 2,-0.3 -0.745 27.9 175.0 -86.5 135.3 3.6 5.1 -24.6 94 94 A G E -B 63 0A 1 -31,-2.2 -31,-1.9 -2,-0.4 2,-0.4 -0.996 29.4-161.9-147.5 148.2 2.4 7.6 -22.0 95 95 A N E -B 62 0A 0 -2,-0.3 123,-0.6 -33,-0.2 2,-0.4 -0.997 23.1-168.4-125.7 134.6 1.7 11.3 -21.4 96 96 A F E -BD 61 217A 0 -35,-2.5 -35,-1.9 -2,-0.4 2,-0.4 -0.957 16.0-161.8-132.3 143.2 1.5 12.6 -17.8 97 97 A S E -BD 60 216A 0 119,-1.5 119,-1.8 -2,-0.4 -37,-0.2 -0.959 10.2-153.8-119.2 141.0 0.4 15.7 -15.9 98 98 A F E S- D 0 215A 23 -39,-1.7 117,-0.2 -2,-0.4 -38,-0.1 -0.499 85.0 -58.6-134.0 67.0 1.5 16.5 -12.3 99 99 A G S S+ 0 0 19 115,-0.8 116,-0.1 2,-0.2 3,-0.1 0.326 113.5 111.0-112.2 109.0 -1.1 18.1 -12.1 100 100 A D S S+ 0 0 74 1,-0.4 2,-0.1 -41,-0.4 -3,-0.1 0.751 80.7 20.2 -97.5 -93.3 -1.0 20.8 -14.8 101 101 A Y S S- 0 0 7 -42,-0.1 -1,-0.4 1,-0.1 -2,-0.2 -0.414 72.9-166.3 -76.3 155.0 -3.6 20.1 -17.5 102 102 A F > - 0 0 31 -3,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.100 48.2 -34.7-119.1-140.3 -6.5 17.8 -16.8 103 103 A K H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.871 125.9 53.0 -56.5 -50.3 -9.2 15.9 -18.8 104 104 A K H > S+ 0 0 83 2,-0.2 4,-3.3 1,-0.2 -1,-0.2 0.912 115.1 39.1 -56.1 -50.6 -9.8 18.4 -21.6 105 105 A E H > S+ 0 0 52 2,-0.2 4,-3.7 1,-0.2 5,-0.3 0.938 114.4 53.4 -67.4 -47.0 -6.2 18.7 -22.7 106 106 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.877 116.4 40.8 -53.8 -40.4 -5.5 15.0 -22.2 107 107 A I H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.918 114.2 52.2 -73.6 -46.2 -8.4 14.3 -24.4 108 108 A E H X S+ 0 0 59 -4,-3.3 4,-2.4 -5,-0.3 -2,-0.2 0.941 114.0 42.9 -53.6 -53.0 -7.6 17.1 -26.9 109 109 A Y H X S+ 0 0 27 -4,-3.7 4,-3.0 1,-0.2 5,-0.2 0.944 114.6 49.7 -59.4 -51.0 -4.0 15.9 -27.3 110 110 A A H X S+ 0 0 0 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.862 112.6 47.1 -59.8 -40.2 -5.0 12.2 -27.6 111 111 A W H X S+ 0 0 34 -4,-2.7 4,-2.3 2,-0.2 5,-0.3 0.927 112.8 49.8 -66.4 -45.2 -7.7 13.0 -30.2 112 112 A E H X>S+ 0 0 80 -4,-2.4 4,-3.6 -5,-0.3 5,-0.8 0.949 111.2 49.1 -57.1 -51.4 -5.3 15.1 -32.2 113 113 A F H <>S+ 0 0 0 -4,-3.0 5,-2.6 1,-0.2 6,-0.3 0.897 114.6 43.5 -56.7 -46.2 -2.5 12.5 -32.1 114 114 A V H <5S+ 0 0 0 -4,-1.9 6,-1.9 -5,-0.2 -1,-0.2 0.840 123.4 36.8 -71.7 -34.1 -4.8 9.7 -33.2 115 115 A T H <5S+ 0 0 15 -4,-2.3 -2,-0.2 4,-0.2 -3,-0.2 0.921 130.4 24.5 -84.3 -49.1 -6.5 11.8 -35.9 116 116 A E T <5S+ 0 0 104 -4,-3.6 -3,-0.2 -5,-0.3 -2,-0.1 0.968 132.1 29.8 -83.4 -60.1 -3.7 13.9 -37.2 117 117 A V T - 0 0 66 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.280 25.9-141.3 -53.2 130.0 -10.5 7.8 -39.7 122 122 A K G > S+ 0 0 109 1,-0.3 3,-1.2 2,-0.2 -2,-0.1 0.758 98.0 61.3 -70.8 -26.1 -12.4 9.6 -37.0 123 123 A E G 3 S+ 0 0 112 1,-0.3 -1,-0.3 23,-0.0 -3,-0.0 0.532 99.1 58.9 -77.7 -5.6 -15.7 7.8 -37.7 124 124 A K G < S+ 0 0 83 -3,-1.3 54,-2.8 2,-0.0 2,-0.5 0.186 88.2 97.1-105.1 14.6 -14.0 4.6 -36.9 125 125 A L E < -E 177 0A 0 -3,-1.2 2,-0.3 52,-0.2 52,-0.2 -0.906 50.4-171.6-111.1 129.5 -13.1 5.6 -33.3 126 126 A Y E -E 176 0A 39 50,-1.8 50,-3.4 -2,-0.5 2,-0.3 -0.859 6.5-158.9-111.5 151.5 -15.1 4.8 -30.2 127 127 A V E -Ef 175 151A 1 23,-1.9 25,-3.1 -2,-0.3 2,-0.4 -0.968 2.7-152.6-130.5 148.8 -14.6 6.2 -26.8 128 128 A S E +Ef 174 152A 0 46,-2.1 46,-0.8 -2,-0.3 2,-0.3 -0.952 14.2 176.9-119.8 140.1 -15.5 5.0 -23.3 129 129 A V E - f 0 153A 0 23,-3.5 25,-2.8 -2,-0.4 2,-0.3 -0.893 40.7 -89.4-130.6 165.7 -16.2 7.1 -20.2 130 130 A Y E > - f 0 154A 23 -2,-0.3 3,-2.3 42,-0.3 7,-0.2 -0.604 37.3-125.7 -73.6 133.9 -17.3 6.3 -16.6 131 131 A K T 3 S+ 0 0 109 23,-3.1 -1,-0.1 -2,-0.3 24,-0.1 0.785 111.2 45.0 -53.4 -32.3 -21.1 6.5 -16.4 132 132 A D T 3 S+ 0 0 101 22,-0.3 2,-1.2 1,-0.1 -1,-0.3 0.479 90.2 94.7 -91.7 -4.1 -20.9 9.0 -13.5 133 133 A D <> + 0 0 11 -3,-2.3 4,-1.3 1,-0.2 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11.5 -13.3 -34.2 245 245 A I H - 0 0 105 -2,-0.2 3,-0.6 -3,-0.1 4,-0.4 -0.820 15.4-118.7-110.1 145.0 5.9 -23.0 -40.3 256 256 A Y T 3 S+ 0 0 47 -2,-0.3 4,-0.1 1,-0.2 7,-0.0 -0.552 92.7 27.3 -76.0 139.0 3.8 -20.3 -38.6 257 257 A G T 3 S+ 0 0 53 2,-0.3 -1,-0.2 -2,-0.2 3,-0.1 0.764 96.8 87.3 85.0 28.2 0.0 -20.4 -39.3 258 258 A E S < S+ 0 0 146 -3,-0.6 2,-0.4 1,-0.4 -2,-0.1 0.680 92.0 23.3-118.5 -46.3 -0.5 -24.1 -40.0 259 259 A K > - 0 0 112 -4,-0.4 4,-1.9 1,-0.1 -1,-0.4 -0.981 66.3-139.3-128.4 136.7 -1.1 -25.7 -36.6 260 260 A F H > S+ 0 0 128 -2,-0.4 4,-2.0 1,-0.2 -1,-0.1 0.914 105.0 48.7 -61.8 -45.2 -2.3 -23.9 -33.5 261 261 A E H > S+ 0 0 102 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.790 109.7 53.5 -67.0 -29.2 0.0 -25.7 -31.1 262 262 A T H > S+ 0 0 21 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.885 109.3 48.3 -70.6 -39.7 2.9 -24.9 -33.4 263 263 A D H X S+ 0 0 17 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.849 106.0 58.0 -68.9 -36.6 2.1 -21.2 -33.3 264 264 A V H X S+ 0 0 6 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.960 108.6 44.7 -57.7 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-71.1 -40.8 12.4 -10.0 -25.8 275 275 A A H X S+ 0 0 2 -4,-1.6 4,-2.5 2,-0.2 5,-0.2 0.967 113.7 42.9 -62.4 -56.1 11.7 -10.4 -22.1 276 276 A I H X S+ 0 0 2 -4,-2.9 4,-2.3 1,-0.2 5,-0.3 0.897 114.1 52.5 -59.2 -42.7 15.0 -12.3 -21.3 277 277 A T H X S+ 0 0 0 -4,-1.7 4,-1.5 -5,-0.3 -1,-0.2 0.938 115.1 39.7 -58.1 -49.8 17.0 -9.9 -23.5 278 278 A F H X S+ 0 0 1 -4,-2.2 4,-1.0 2,-0.2 -250,-0.2 0.818 116.6 49.2 -73.0 -33.2 15.7 -6.8 -21.8 279 279 A A H <>S+ 0 0 0 -4,-2.5 5,-2.0 -5,-0.2 -2,-0.2 0.921 113.4 44.1 -74.2 -45.3 15.7 -8.1 -18.3 280 280 A I H ><5S+ 0 0 0 -4,-2.3 3,-1.2 -5,-0.2 -2,-0.2 0.839 111.6 54.9 -69.6 -32.8 19.3 -9.5 -18.3 281 281 A S H 3<5S+ 0 0 26 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.831 104.4 55.8 -65.2 -32.0 20.5 -6.3 -20.0 282 282 A D T 3<5S- 0 0 44 -4,-1.0 -1,-0.2 -5,-0.1 -253,-0.2 0.274 133.1 -87.2 -88.6 11.3 18.9 -4.4 -17.1 283 283 A G T < 5S+ 0 0 55 -3,-1.2 2,-0.4 1,-0.3 -3,-0.2 0.500 77.4 142.9 106.6 6.7 20.9 -6.3 -14.6 284 284 A V < - 0 0 10 -5,-2.0 -1,-0.3 -8,-0.1 -2,-0.1 -0.658 32.3-158.0 -86.4 132.0 18.9 -9.4 -13.7 285 285 A I - 0 0 96 -2,-0.4 2,-0.2 59,-0.0 11,-0.1 -0.930 28.5-111.2-108.0 125.3 20.7 -12.7 -13.1 286 286 A P + 0 0 13 0, 0.0 2,-0.2 0, 0.0 7,-0.2 -0.362 58.9 148.4 -54.7 117.1 18.8 -16.0 -13.5 287 287 A S - 0 0 33 5,-0.9 9,-0.2 -2,-0.2 3,-0.0 -0.664 59.7 -94.0-138.4-167.1 18.4 -17.4 -10.0 288 288 A N S S+ 0 0 55 -2,-0.2 156,-2.4 155,-0.1 2,-0.3 0.163 98.3 43.7-105.0 17.9 16.1 -19.5 -7.8 289 289 A E B >> S-L 443 0C 88 154,-0.2 3,-0.9 158,-0.0 4,-0.7 -0.991 100.6 -16.8-157.5 152.7 14.2 -16.6 -6.3 290 290 A G H >> S- 0 0 22 152,-0.5 4,-1.8 -2,-0.3 3,-1.0 -0.133 121.5 -6.8 58.7-142.3 12.5 -13.3 -7.0 291 291 A R H 3> S+ 0 0 65 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.851 135.7 57.6 -54.8 -38.3 13.3 -11.4 -10.3 292 292 A G H <> S+ 0 0 6 -3,-0.9 4,-1.2 1,-0.2 -5,-0.9 0.796 107.6 46.5 -64.3 -30.5 16.0 -14.0 -11.1 293 293 A Y H <>S+ 0 0 0 -4,-1.9 5,-2.1 2,-0.2 3,-0.9 0.926 109.4 48.2 -69.1 -46.4 11.4 -25.0 -28.5 307 307 A Y H ><5S+ 0 0 66 -4,-1.9 3,-1.2 1,-0.3 -2,-0.2 0.805 105.0 60.8 -62.1 -30.1 12.1 -28.6 -27.6 308 308 A K H 3<5S+ 0 0 78 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.786 102.2 52.3 -65.5 -28.0 8.4 -29.3 -28.2 309 309 A L T <<5S- 0 0 9 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.403 130.8 -97.2 -88.2 1.0 9.1 -28.2 -31.8 310 310 A G T < 5S+ 0 0 44 -3,-1.2 2,-0.9 1,-0.3 -3,-0.2 0.539 72.0 150.2 96.9 9.0 12.0 -30.7 -32.0 311 311 A I < - 0 0 15 -5,-2.1 -1,-0.3 1,-0.2 -2,-0.1 -0.659 19.4-179.4 -77.8 106.9 14.9 -28.3 -31.2 312 312 A E + 0 0 101 -2,-0.9 -1,-0.2 -3,-0.1 -5,-0.1 0.505 61.0 51.8 -87.5 -6.3 17.4 -30.6 -29.6 313 313 A N S S- 0 0 113 1,-0.0 2,-0.1 -3,-0.0 37,-0.0 -0.790 97.0 -80.7-125.4 166.9 20.0 -27.9 -29.0 314 314 A P + 0 0 20 0, 0.0 -2,-0.1 0, 0.0 32,-0.1 -0.439 50.7 152.7 -63.3 142.4 20.2 -24.4 -27.5 315 315 A F >> + 0 0 6 -2,-0.1 3,-1.3 -4,-0.1 4,-1.1 0.417 48.5 88.1-143.9 -23.4 19.0 -21.7 -29.8 316 316 A L H 3> S+ 0 0 1 1,-0.3 4,-1.0 2,-0.2 3,-0.1 0.792 83.1 60.9 -61.8 -29.7 17.8 -18.9 -27.5 317 317 A Y H 3> S+ 0 0 43 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.810 101.3 54.3 -67.6 -28.8 21.2 -17.3 -27.3 318 318 A K H X> S+ 0 0 99 -3,-1.3 4,-0.8 1,-0.2 3,-0.6 0.840 101.6 59.2 -70.1 -34.1 21.1 -16.8 -31.1 319 319 A G H 3X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.778 91.0 68.7 -67.2 -28.6 17.8 -14.9 -30.8 320 320 A V H 3X S+ 0 0 0 -4,-1.0 4,-2.8 1,-0.2 -1,-0.2 0.888 95.1 56.7 -56.4 -41.2 19.3 -12.3 -28.5 321 321 A D H < + 0 0 12 -4,-0.8 3,-1.6 -7,-0.1 4,-0.2 -0.646 64.2 163.2-130.0 76.6 17.7 1.2 -27.1 332 332 A P T > S+ 0 0 73 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.638 71.4 71.9 -67.7 -15.7 21.3 1.6 -28.3 333 333 A E T >> S+ 0 0 81 1,-0.2 4,-1.0 2,-0.2 3,-0.6 0.650 78.8 75.4 -75.6 -16.2 22.5 0.3 -24.9 334 334 A L H <> S+ 0 0 2 -3,-1.6 4,-0.5 -7,-0.2 -1,-0.2 0.719 88.6 61.2 -65.7 -20.9 21.4 -3.2 -25.8 335 335 A E H <4 S+ 0 0 86 -3,-1.0 4,-0.4 -4,-0.2 -1,-0.2 0.807 101.2 50.1 -76.8 -31.2 24.5 -3.3 -28.0 336 336 A L H <4 S+ 0 0 163 -3,-0.6 4,-0.2 -4,-0.4 -1,-0.2 0.764 117.2 41.2 -75.1 -26.3 26.8 -2.9 -25.1 337 337 A S H X S+ 0 0 16 -4,-1.0 4,-3.2 1,-0.1 5,-0.3 0.500 89.4 99.9 -97.8 -6.2 25.0 -5.7 -23.2 338 338 A R H X S+ 0 0 44 -4,-0.5 4,-3.0 1,-0.2 5,-0.2 0.917 86.1 36.1 -46.0 -69.4 24.6 -8.0 -26.2 339 339 A E H > S+ 0 0 126 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.822 117.9 54.0 -59.8 -34.8 27.5 -10.4 -25.7 340 340 A F H > S+ 0 0 100 -4,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.940 112.5 42.4 -63.0 -49.1 27.0 -10.4 -22.0 341 341 A V H X S+ 0 0 2 -4,-3.2 4,-2.6 2,-0.2 -2,-0.2 0.917 113.4 53.6 -63.7 -43.8 23.3 -11.2 -22.3 342 342 A K H X S+ 0 0 42 -4,-3.0 4,-2.6 -5,-0.3 -2,-0.2 0.909 109.9 47.2 -57.9 -46.2 24.1 -13.8 -25.0 343 343 A G H X S+ 0 0 43 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.926 111.2 50.8 -62.2 -47.7 26.6 -15.6 -22.7 344 344 A I H X S+ 0 0 49 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.929 113.6 45.6 -54.2 -48.9 24.3 -15.6 -19.7 345 345 A V H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.927 111.8 50.0 -63.8 -48.0 21.5 -17.1 -21.8 346 346 A K H X S+ 0 0 75 -4,-2.6 4,-3.1 1,-0.2 -1,-0.2 0.890 111.5 49.9 -59.1 -41.2 23.6 -19.8 -23.5 347 347 A G H X S+ 0 0 38 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.871 111.7 48.0 -65.4 -38.9 25.0 -20.8 -20.1 348 348 A E H X S+ 0 0 13 -4,-2.0 4,-1.6 -5,-0.2 -2,-0.2 0.939 114.9 45.3 -65.6 -49.0 21.5 -21.1 -18.7 349 349 A E H X S+ 0 0 1 -4,-3.0 4,-2.4 1,-0.2 3,-0.4 0.937 115.6 47.1 -55.7 -49.9 20.3 -23.1 -21.7 350 350 A K H < S+ 0 0 131 -4,-3.1 4,-0.4 1,-0.2 -1,-0.2 0.822 110.4 54.4 -63.8 -34.3 23.4 -25.3 -21.6 351 351 A R H < S+ 0 0 178 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.823 122.7 23.2 -68.6 -33.9 22.9 -25.7 -17.8 352 352 A F H X S+ 0 0 33 -4,-1.6 4,-2.1 -3,-0.4 3,-0.3 0.608 92.5 93.2-113.5 -16.4 19.4 -27.0 -18.0 353 353 A I H X S+ 0 0 29 -4,-2.4 4,-2.0 1,-0.3 5,-0.1 0.872 91.9 43.3 -55.0 -47.1 18.7 -28.5 -21.5 354 354 A K H > S+ 0 0 164 -4,-0.4 4,-2.1 1,-0.2 -1,-0.3 0.860 115.4 50.1 -66.4 -35.0 19.6 -32.1 -20.7 355 355 A T H > S+ 0 0 53 -3,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.748 108.1 54.4 -75.7 -24.4 17.7 -31.9 -17.4 356 356 A L H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.906 109.3 46.6 -71.8 -44.5 14.7 -30.5 -19.3 357 357 A K H X S+ 0 0 49 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.952 113.5 47.5 -62.6 -51.2 14.6 -33.4 -21.7 358 358 A A H X S+ 0 0 35 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.853 113.5 50.0 -58.0 -36.7 14.9 -36.0 -18.9 359 359 A G H X S+ 0 0 0 -4,-1.3 4,-3.0 2,-0.2 -1,-0.2 0.877 107.1 53.0 -70.3 -39.2 12.2 -34.2 -17.0 360 360 A M H X S+ 0 0 17 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.834 108.8 51.0 -65.7 -33.7 9.9 -34.1 -20.0 361 361 A E H X S+ 0 0 142 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.942 112.7 45.0 -67.2 -48.4 10.3 -37.8 -20.4 362 362 A Y H X S+ 0 0 47 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.932 115.3 47.8 -59.0 -48.6 9.4 -38.4 -16.8 363 363 A I H X S+ 0 0 1 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.930 113.0 46.8 -60.7 -47.9 6.5 -36.0 -16.9 364 364 A Q H X S+ 0 0 56 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.728 112.2 55.3 -66.9 -20.9 5.1 -37.5 -20.1 365 365 A E H X S+ 0 0 118 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.971 112.1 37.1 -74.8 -58.9 5.6 -40.9 -18.5 366 366 A V H X S+ 0 0 11 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.819 116.2 56.7 -64.3 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