==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 29-MAY-06 2DQN . COMPND 2 MOLECULE: GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE SUBUNIT A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.NAKAMURA,M.YAO,I.TANAKA . 989 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37988.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 693 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 123 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.9 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 . 2 0.2 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 . 74 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 294 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.4 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 1 1 2 2 3 4 1 2 3 1 2 0 3 1 1 1 0 1 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 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 PARALLEL BRIDGES PER LADDER . 8 5 1 3 5 0 1 2 0 1 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 1 1 0 0 0 0 0 1 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 M > 0 0 62 0, 0.0 3,-3.9 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 -29.0 17.5 63.7 64.1 2 2 A S T 3 + 0 0 102 1,-0.3 3,-0.3 2,-0.1 23,-0.1 0.743 360.0 27.8 -26.8 -53.1 15.2 62.4 66.8 3 3 A I T > S+ 0 0 7 1,-0.2 3,-2.4 22,-0.1 -1,-0.3 0.275 83.1 115.0 -99.4 8.8 14.0 59.5 64.6 4 4 A R T < S+ 0 0 17 -3,-3.9 -1,-0.2 1,-0.3 -2,-0.1 0.645 88.2 39.4 -53.7 -14.0 17.2 59.1 62.5 5 5 A Y T 3 S+ 0 0 47 -4,-0.3 -1,-0.3 -3,-0.3 2,-0.3 0.290 83.0 118.7-120.2 7.4 17.4 55.7 64.2 6 6 A E < - 0 0 59 -3,-2.4 -3,-0.0 159,-0.1 2,-0.0 -0.577 68.2-117.6 -74.0 139.5 13.9 54.5 64.3 7 7 A S > - 0 0 16 -2,-0.3 4,-3.1 1,-0.1 5,-0.3 -0.357 28.2-105.3 -72.4 157.4 13.5 51.3 62.3 8 8 A V H > S+ 0 0 1 160,-0.3 4,-2.7 1,-0.2 5,-0.1 0.934 122.1 48.9 -48.6 -49.8 11.2 51.4 59.4 9 9 A E H > S+ 0 0 90 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.933 113.8 42.3 -58.0 -53.9 8.7 49.5 61.3 10 10 A N H > S+ 0 0 86 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.876 116.4 49.8 -62.4 -38.5 8.8 51.6 64.5 11 11 A L H X S+ 0 0 2 -4,-3.1 4,-1.2 2,-0.2 -1,-0.2 0.891 107.5 55.3 -67.1 -40.2 8.9 54.8 62.5 12 12 A L H >X S+ 0 0 24 -4,-2.7 4,-2.1 -5,-0.3 3,-1.3 0.972 112.1 41.1 -55.5 -58.4 5.9 53.6 60.5 13 13 A T H 3X S+ 0 0 64 -4,-2.2 4,-2.2 1,-0.3 6,-0.2 0.863 108.4 61.3 -58.7 -37.9 3.8 53.1 63.5 14 14 A L H 3<>S+ 0 0 42 -4,-2.2 5,-1.8 1,-0.2 6,-0.8 0.774 109.7 44.2 -60.3 -25.4 5.1 56.3 65.0 15 15 A I H X<5S+ 0 0 0 -3,-1.3 3,-1.4 -4,-1.2 -2,-0.2 0.869 111.4 49.5 -85.9 -43.2 3.5 58.0 62.0 16 16 A K H 3<5S+ 0 0 112 -4,-2.1 -2,-0.2 1,-0.3 -3,-0.2 0.753 107.6 55.6 -70.1 -23.1 0.2 56.2 62.0 17 17 A D T 3<5S- 0 0 92 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.1 0.356 111.9-124.1 -87.8 4.8 -0.3 56.9 65.7 18 18 A K T < 5S+ 0 0 113 -3,-1.4 -3,-0.2 2,-0.2 -2,-0.1 0.828 75.6 127.5 55.4 36.0 0.2 60.6 64.8 19 19 A K S > - 0 0 106 -2,-0.3 4,-2.3 1,-0.1 3,-1.9 -0.854 19.1-131.4-101.2 131.7 4.5 64.4 61.5 22 22 A P H 3> S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.865 110.6 59.2 -43.9 -43.4 6.0 63.3 58.1 23 23 A S H 3> S+ 0 0 34 32,-0.5 4,-1.7 1,-0.2 33,-0.1 0.851 109.2 43.6 -57.0 -35.5 7.3 66.8 57.7 24 24 A D H <> S+ 0 0 71 -3,-1.9 4,-3.0 2,-0.2 -1,-0.2 0.857 106.4 59.6 -78.8 -36.6 9.2 66.4 60.9 25 25 A V H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.969 110.7 44.1 -52.9 -51.9 10.4 63.0 60.0 26 26 A V H X S+ 0 0 1 -4,-2.8 4,-2.3 1,-0.2 5,-0.3 0.896 109.1 55.0 -61.1 -42.1 12.0 64.6 57.0 27 27 A K H X S+ 0 0 118 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.937 108.4 50.6 -58.5 -42.6 13.4 67.6 59.0 28 28 A D H X S+ 0 0 18 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.893 108.3 53.0 -61.8 -39.7 15.1 65.1 61.2 29 29 A I H X S+ 0 0 3 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.952 110.9 43.5 -62.5 -51.3 16.6 63.2 58.3 30 30 A Y H X S+ 0 0 6 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.780 110.1 57.2 -66.3 -26.0 18.2 66.3 56.7 31 31 A D H X S+ 0 0 48 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.943 108.2 48.3 -66.7 -44.7 19.4 67.5 60.0 32 32 A A H X S+ 0 0 0 -4,-2.1 4,-3.9 1,-0.2 5,-0.4 0.915 111.9 48.6 -59.1 -45.2 21.2 64.1 60.4 33 33 A I H X S+ 0 0 13 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.921 110.2 50.8 -63.2 -44.4 22.7 64.5 56.9 34 34 A E H < S+ 0 0 103 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.879 120.0 37.1 -61.2 -37.7 23.9 68.0 57.5 35 35 A E H < S+ 0 0 115 -4,-2.3 -2,-0.2 -5,-0.2 4,-0.2 0.909 130.0 25.8 -81.3 -43.1 25.5 66.9 60.7 36 36 A T H >X S+ 0 0 24 -4,-3.9 4,-2.1 -5,-0.2 3,-1.4 0.861 105.3 64.6 -95.3 -39.9 26.8 63.4 59.7 37 37 A D H 3X S+ 0 0 16 -4,-1.5 4,-2.4 -5,-0.4 -3,-0.1 0.713 85.8 74.9 -64.0 -16.5 27.4 63.1 55.9 38 38 A P H 34 S+ 0 0 82 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.914 113.1 28.1 -58.5 -36.5 30.2 65.7 55.9 39 39 A T H <4 S+ 0 0 72 -3,-1.4 -2,-0.2 -4,-0.2 -3,-0.1 0.819 130.0 39.4 -90.8 -38.2 32.3 63.0 57.5 40 40 A I H < S- 0 0 3 -4,-2.1 102,-2.0 101,-0.1 -3,-0.2 0.895 80.0-164.5 -82.1 -40.4 30.5 59.9 56.1 41 41 A K < + 0 0 71 -4,-2.4 -4,-0.1 100,-0.2 120,-0.1 0.931 37.0 139.4 56.8 53.2 29.9 61.2 52.5 42 42 A S + 0 0 0 99,-0.1 81,-4.3 115,-0.1 2,-0.2 0.721 49.4 81.5 -95.0 -26.4 27.4 58.6 51.5 43 43 A F E +A 122 0A 5 79,-0.3 79,-0.2 1,-0.1 3,-0.1 -0.565 44.5 171.7 -90.9 147.3 25.1 61.0 49.7 44 44 A L E + 0 0 25 77,-3.0 2,-0.2 1,-0.4 -1,-0.1 0.259 69.8 9.9-111.2-121.4 25.3 62.5 46.2 45 45 A A E S- 0 0 20 43,-0.3 76,-3.2 75,-0.1 -1,-0.4 -0.429 72.0-153.5 -68.4 129.2 22.4 64.6 45.0 46 46 A L E -A 120 0A 73 74,-0.3 74,-0.3 -2,-0.2 3,-0.1 -0.694 11.6-153.8 -97.4 154.9 19.8 65.4 47.6 47 47 A D > + 0 0 27 72,-2.1 4,-3.4 -2,-0.3 5,-0.2 -0.262 40.6 144.6-122.4 46.0 16.2 66.0 46.8 48 48 A K H > + 0 0 87 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.897 68.4 49.5 -51.0 -54.7 15.4 68.2 49.8 49 49 A E H > S+ 0 0 168 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.961 118.4 39.8 -53.5 -54.8 13.0 70.6 48.2 50 50 A N H > S+ 0 0 77 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.892 113.8 54.0 -61.3 -42.6 10.9 67.8 46.7 51 51 A A H X S+ 0 0 3 -4,-3.4 4,-2.2 1,-0.2 -1,-0.2 0.924 108.8 49.5 -58.2 -45.7 11.2 65.7 49.8 52 52 A I H X S+ 0 0 70 -4,-3.1 4,-1.5 -5,-0.2 -1,-0.2 0.898 110.9 49.7 -61.3 -42.2 9.9 68.5 51.9 53 53 A K H X S+ 0 0 93 -4,-2.0 4,-1.8 -5,-0.2 3,-0.3 0.944 110.7 47.9 -63.2 -49.9 6.9 69.1 49.5 54 54 A K H X S+ 0 0 36 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.896 110.3 53.2 -58.3 -40.4 5.9 65.4 49.5 55 55 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -32,-0.5 0.837 105.4 54.8 -63.9 -33.1 6.1 65.3 53.3 56 56 A Q H X S+ 0 0 121 -4,-1.5 4,-1.3 -3,-0.3 -1,-0.2 0.875 107.3 49.4 -68.1 -36.3 3.8 68.3 53.4 57 57 A E H >X S+ 0 0 73 -4,-1.8 4,-1.9 1,-0.2 3,-0.6 0.962 108.3 55.7 -63.4 -49.1 1.3 66.3 51.3 58 58 A L H 3X S+ 0 0 2 -4,-2.6 4,-2.5 1,-0.3 -2,-0.2 0.812 99.0 58.5 -52.7 -39.1 1.8 63.4 53.7 59 59 A D H 3X S+ 0 0 23 -4,-1.8 4,-2.8 2,-0.2 -1,-0.3 0.936 106.6 50.3 -57.6 -45.1 0.8 65.6 56.7 60 60 A E H S+ 0 0 43 -4,-1.9 5,-2.8 1,-0.2 -1,-0.2 0.838 111.3 54.5 -55.7 -34.6 -3.1 62.5 54.4 62 62 A Q H ><5S+ 0 0 10 -4,-2.5 3,-1.0 -5,-0.2 -1,-0.2 0.961 112.9 40.9 -64.6 -49.9 -2.1 61.9 58.0 63 63 A A H 3<5S+ 0 0 76 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.901 112.1 53.5 -64.8 -43.4 -4.7 64.3 59.3 64 64 A K T 3<5S- 0 0 108 -4,-3.4 -1,-0.3 -5,-0.2 -2,-0.2 0.483 113.3-127.9 -70.1 0.5 -7.3 63.2 56.9 65 65 A D T < 5S+ 0 0 102 -3,-1.0 2,-0.4 -5,-0.3 -3,-0.2 0.884 71.5 124.2 49.4 49.8 -6.5 59.8 58.3 66 66 A Q < + 0 0 107 -5,-2.8 2,-0.6 -6,-0.1 -1,-0.2 -0.884 28.3 163.3-134.8 92.4 -5.9 58.2 54.9 67 67 A M + 0 0 38 -2,-0.4 2,-0.3 -5,-0.1 -5,-0.0 -0.888 9.0 175.9-121.4 99.4 -2.4 56.8 55.1 68 68 A D + 0 0 109 -2,-0.6 2,-0.1 4,-0.1 -2,-0.1 -0.785 30.5 81.7-104.6 146.4 -1.8 54.2 52.3 69 69 A G - 0 0 29 -2,-0.3 45,-0.1 1,-0.1 46,-0.1 -0.223 67.8-123.6 131.5 138.2 1.6 52.6 51.7 70 70 A K S S+ 0 0 66 -2,-0.1 2,-0.3 2,-0.1 45,-0.1 0.758 119.4 28.5 -75.2 -26.0 3.6 49.7 53.1 71 71 A L S S+ 0 0 0 43,-0.7 45,-0.1 40,-0.1 -62,-0.0 -0.776 82.7 159.7-119.3 159.6 6.2 52.4 53.6 72 72 A F S S+ 0 0 2 -2,-0.3 -1,-0.1 43,-0.1 -4,-0.1 0.391 70.3 11.1-151.1 -62.5 4.6 55.8 54.1 73 73 A G S S+ 0 0 1 -4,-0.1 43,-0.1 2,-0.1 42,-0.1 0.087 94.9 136.1-111.0 20.7 6.4 58.7 55.8 74 74 A I - 0 0 0 41,-0.1 43,-2.8 1,-0.1 -3,-0.0 -0.563 52.5-136.0 -78.7 114.8 9.5 56.5 55.4 75 75 A P E -b 117 0A 0 0, 0.0 94,-0.5 0, 0.0 2,-0.4 -0.271 24.7-164.9 -62.3 151.3 12.6 58.4 54.2 76 76 A M E -bc 118 169A 0 41,-2.2 43,-2.2 92,-0.1 44,-0.9 -0.965 16.3-154.3-147.7 129.4 14.6 56.5 51.6 77 77 A G E -bc 120 170A 0 92,-1.9 94,-1.5 -2,-0.4 2,-0.4 -0.777 20.1-153.8 -95.9 144.5 18.1 56.8 50.1 78 78 A I E -bc 121 171A 0 42,-2.3 44,-2.5 -2,-0.3 94,-0.1 -0.968 18.7-111.8-129.6 129.9 18.6 55.5 46.6 79 79 A K E > -b 122 0A 0 92,-1.0 3,-2.1 -2,-0.4 44,-0.1 -0.218 30.4-122.6 -54.3 133.2 21.7 54.1 44.9 80 80 A D T 3 S+ 0 0 0 42,-1.9 11,-2.1 1,-0.3 12,-0.2 0.246 106.1 62.8 -66.9 12.7 22.9 56.4 42.1 81 81 A N T 3 S+ 0 0 4 10,-0.2 123,-3.2 9,-0.1 2,-0.6 0.163 86.5 89.5-115.2 12.6 22.8 53.8 39.3 82 82 A I B < S-K 203 0B 0 -3,-2.1 121,-0.2 121,-0.2 9,-0.1 -0.947 87.5-116.2-110.9 117.6 19.0 53.5 39.8 83 83 A I - 0 0 0 119,-3.1 22,-0.9 -2,-0.6 2,-0.5 -0.249 29.2-175.9 -57.8 129.2 17.0 56.0 37.7 84 84 A T B > -L 87 0C 2 3,-0.5 3,-1.3 20,-0.1 2,-0.2 -0.982 31.4-123.2-124.3 112.8 15.0 58.6 39.6 85 85 A N T 3 S+ 0 0 77 -2,-0.5 17,-0.2 1,-0.3 19,-0.1 -0.364 94.9 5.1 -58.8 122.8 12.9 60.7 37.1 86 86 A G T 3 S+ 0 0 53 15,-1.8 2,-0.5 1,-0.2 -1,-0.3 0.087 110.0 102.8 93.1 -29.9 13.8 64.3 37.5 87 87 A L B < S-L 84 0C 13 -3,-1.3 -3,-0.5 1,-0.1 -1,-0.2 -0.819 84.6-102.5 -97.5 130.1 16.6 63.6 40.0 88 88 A E - 0 0 64 -2,-0.5 2,-0.6 12,-0.2 -43,-0.3 -0.243 38.2-171.3 -52.9 114.0 20.2 63.7 38.9 89 89 A T + 0 0 0 10,-1.8 10,-0.1 -2,-0.2 -1,-0.1 -0.910 15.8 162.8-114.2 105.1 21.5 60.1 38.4 90 90 A T > - 0 0 4 -2,-0.6 3,-1.9 8,-0.1 6,-0.5 0.639 42.8-134.6 -99.4 -16.1 25.3 59.9 37.8 91 91 A C T 3 - 0 0 0 -11,-2.1 36,-2.3 1,-0.3 37,-0.3 0.741 69.5 -78.6 63.5 18.4 26.3 56.3 38.5 92 92 A A T 3 S+ 0 0 0 -12,-0.2 45,-2.1 1,-0.2 2,-0.3 0.790 103.7 128.7 59.5 29.4 29.0 58.2 40.4 93 93 A S X> - 0 0 0 -3,-1.9 3,-0.7 43,-0.1 4,-0.6 -0.848 69.9-136.5-118.8 152.1 30.7 58.8 37.0 94 94 A K G >4 S+ 0 0 61 256,-0.5 3,-0.9 -2,-0.3 257,-0.2 0.867 106.9 69.1 -66.0 -34.7 32.0 61.8 35.2 95 95 A M G 34 S+ 0 0 0 255,-1.5 236,-2.3 1,-0.3 -1,-0.2 0.786 112.4 26.8 -53.4 -31.4 30.3 60.3 32.2 96 96 A L G X4 S+ 0 0 0 -3,-0.7 3,-2.8 -6,-0.5 -1,-0.3 0.358 82.4 136.3-116.1 5.9 26.9 61.0 33.7 97 97 A E T << S+ 0 0 98 -3,-0.9 3,-0.1 -4,-0.6 -3,-0.0 -0.361 82.0 17.1 -55.3 117.7 27.7 64.0 35.9 98 98 A G T 3 S+ 0 0 45 1,-0.3 -1,-0.3 -2,-0.2 2,-0.2 0.100 90.1 143.8 108.1 -25.7 24.8 66.3 35.3 99 99 A F < - 0 0 7 -3,-2.8 -10,-1.8 -10,-0.1 -1,-0.3 -0.320 30.4-166.5 -57.4 121.6 22.5 63.7 33.8 100 100 A V - 0 0 38 -12,-0.2 -12,-0.2 -2,-0.2 -15,-0.1 -0.911 20.6-128.4-113.6 108.7 18.8 64.1 34.6 101 101 A P - 0 0 0 0, 0.0 -15,-1.8 0, 0.0 3,-0.0 -0.137 11.8-160.7 -51.4 148.2 16.5 61.0 33.8 102 102 A I S S+ 0 0 19 -17,-0.2 2,-0.3 -16,-0.1 -17,-0.1 0.206 73.9 46.1-114.6 10.0 13.4 61.7 31.8 103 103 A Y S S- 0 0 20 420,-0.1 2,-0.4 -19,-0.0 -17,-0.1 -0.938 83.8-110.3-144.2 165.5 11.7 58.4 32.7 104 104 A E - 0 0 32 -2,-0.3 -20,-0.1 -20,-0.1 -21,-0.1 -0.868 22.4-126.5-108.8 132.0 11.1 56.6 36.0 105 105 A S > - 0 0 0 -22,-0.9 4,-2.1 -2,-0.4 97,-0.3 -0.309 27.4-117.3 -66.3 153.0 12.6 53.3 37.1 106 106 A T H > S+ 0 0 14 95,-2.2 4,-2.8 1,-0.2 5,-0.2 0.873 110.4 52.3 -63.3 -40.6 10.2 50.6 38.2 107 107 A V H > S+ 0 0 1 94,-0.5 4,-3.4 2,-0.2 -1,-0.2 0.884 110.6 48.6 -66.4 -35.3 11.3 50.3 41.8 108 108 A M H > S+ 0 0 0 -25,-0.2 4,-3.6 2,-0.2 5,-0.3 0.936 109.0 54.1 -66.6 -43.3 11.0 54.0 42.3 109 109 A E H X S+ 0 0 108 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.970 114.4 41.1 -50.5 -56.3 7.5 53.8 40.7 110 110 A K H X S+ 0 0 60 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.912 114.3 52.7 -58.7 -45.0 6.7 51.1 43.3 111 111 A L H <>S+ 0 0 0 -4,-3.4 5,-2.2 1,-0.2 -1,-0.2 0.884 111.9 44.6 -60.4 -40.9 8.5 53.0 46.0 112 112 A H H ><5S+ 0 0 58 -4,-3.6 3,-2.7 3,-0.2 -1,-0.2 0.901 108.1 58.2 -69.3 -41.7 6.6 56.2 45.4 113 113 A K H 3<5S+ 0 0 161 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.880 105.1 51.0 -54.8 -38.3 3.3 54.3 45.1 114 114 A E T 3<5S- 0 0 23 -4,-1.9 -43,-0.7 -5,-0.2 -1,-0.3 0.406 119.3-118.8 -78.9 2.0 4.0 53.0 48.6 115 115 A N T < 5 + 0 0 35 -3,-2.7 -3,-0.2 1,-0.2 -2,-0.1 0.685 55.5 159.1 66.5 25.8 4.5 56.7 49.5 116 116 A A < - 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0 0 34 132,-2.1 4,-2.0 -2,-0.5 5,-0.2 -0.123 21.3-109.1 -64.9 163.7 40.9 35.5 57.4 274 274 A D H > S+ 0 0 137 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.864 113.2 47.9 -65.4 -38.3 41.2 34.2 60.9 275 275 A D H > S+ 0 0 51 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.915 112.1 48.1 -69.8 -42.9 38.8 36.6 62.6 276 276 A V H > S+ 0 0 1 129,-0.3 4,-2.4 1,-0.2 5,-0.2 0.935 112.3 50.6 -60.3 -45.9 36.0 36.3 60.0 277 277 A K H X S+ 0 0 48 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.874 108.7 51.9 -61.2 -39.8 36.3 32.5 60.2 278 278 A E H X S+ 0 0 117 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.925 109.8 49.3 -64.3 -44.4 36.1 32.6 64.0 279 279 A A H X S+ 0 0 8 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.940 111.7 46.9 -61.7 -49.1 32.9 34.7 64.0 280 280 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.897 110.0 53.0 -62.0 -40.8 31.1 32.5 61.4 281 281 A Q H X S+ 0 0 99 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.921 111.0 46.7 -61.2 -41.3 32.0 29.3 63.2 282 282 A N H X S+ 0 0 84 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.894 109.7 55.8 -64.9 -37.3 30.5 30.8 66.4 283 283 A A H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.894 104.7 52.5 -60.6 -39.7 27.6 31.9 64.3 284 284 A V H X S+ 0 0 6 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.936 108.5 49.4 -62.6 -44.9 27.2 28.2 63.3 285 285 A E H X S+ 0 0 103 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.889 108.1 54.2 -61.3 -38.5 27.1 27.1 66.9 286 286 A T H X S+ 0 0 37 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.963 107.2 51.1 -59.7 -48.0 24.5 29.8 67.6 287 287 A L H ><>S+ 0 0 0 -4,-2.4 5,-1.0 1,-0.2 3,-0.7 0.880 109.6 50.4 -55.2 -38.9 22.5 28.3 64.8 288 288 A K H ><5S+ 0 0 93 -4,-2.1 3,-1.4 1,-0.3 -1,-0.2 0.877 103.6 57.4 -67.7 -36.8 22.9 24.9 66.5 289 289 A S H 3<5S+ 0 0 92 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.693 106.3 55.5 -65.2 -16.2 21.8 26.4 69.8 290 290 A L T <<5S- 0 0 30 -4,-0.9 -34,-0.5 -3,-0.7 -1,-0.2 0.395 120.4 -98.7 -99.8 1.1 18.6 27.4 67.9 291 291 A G T < 5S+ 0 0 33 -3,-1.4 -33,-2.4 1,-0.4 -3,-0.1 0.000 80.0 125.5 109.0 -32.3 17.4 24.0 66.5 292 292 A A < - 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0 0 47 -236,-2.3 2,-0.5 15,-0.1 -2,-0.1 -0.311 61.5-166.6 -57.5 130.8 29.8 63.6 28.9 332 332 A H - 0 0 18 -5,-0.1 -6,-0.1 -2,-0.0 11,-0.1 -0.959 22.0-123.7-126.8 109.9 30.5 64.9 25.4 333 333 A S - 0 0 1 -2,-0.5 3,-0.4 9,-0.4 13,-0.1 -0.276 14.9-160.3 -56.3 128.9 34.1 65.7 24.5 334 334 A K S S+ 0 0 194 1,-0.2 -1,-0.1 11,-0.1 8,-0.1 0.831 87.7 57.4 -79.2 -34.9 34.7 69.3 23.3 335 335 A E S S+ 0 0 104 6,-0.1 2,-0.3 7,-0.0 -1,-0.2 0.413 77.7 116.9 -79.1 1.4 38.0 68.6 21.6 336 336 A A + 0 0 14 -3,-0.4 3,-0.1 1,-0.2 -4,-0.0 -0.568 28.5 165.3 -74.1 128.1 36.6 65.9 19.4 337 337 A H + 0 0 130 -2,-0.3 2,-0.3 645,-0.0 647,-0.3 0.390 64.0 48.0-120.2 -4.2 36.8 66.9 15.7 338 338 A S S > S- 0 0 0 652,-0.1 4,-3.1 644,-0.1 652,-0.2 -0.903 84.4-117.1-133.7 160.0 36.1 63.5 14.2 339 339 A L H > S+ 0 0 10 -2,-0.3 4,-2.3 2,-0.2 5,-0.2 0.893 117.9 50.9 -67.2 -36.2 33.5 60.9 14.8 340 340 A E H > S+ 0 0 60 650,-0.9 4,-3.3 2,-0.2 5,-0.3 0.936 112.8 46.8 -64.0 -46.0 36.1 58.4 16.0 341 341 A E H >>S+ 0 0 40 1,-0.2 4,-4.1 2,-0.2 5,-0.6 0.951 107.2 56.8 -60.4 -48.7 37.5 61.0 18.3 342 342 A L H X5S+ 0 0 1 -4,-3.1 4,-1.7 1,-0.2 -9,-0.4 0.913 116.1 36.8 -48.6 -48.7 34.0 61.9 19.5 343 343 A Y H X5S+ 0 0 5 -4,-2.3 4,-2.1 2,-0.2 5,-0.3 0.980 122.5 42.0 -67.1 -58.8 33.5 58.2 20.6 344 344 A K H X5S+ 0 0 19 -4,-3.3 4,-1.8 1,-0.2 565,-1.6 0.846 120.0 42.1 -59.9 -39.6 37.1 57.6 21.7 345 345 A M H X5S+ 0 0 20 -4,-4.1 4,-2.7 -5,-0.3 5,-0.3 0.919 113.3 49.7 -76.7 -45.5 37.5 60.9 23.6 346 346 A S H X - 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0 0 32 -3,-0.8 -115,-0.1 1,-0.1 3,-0.1 -0.962 61.8-151.2-119.6 131.3 -0.7 31.6 4.7 777 293 B P - 0 0 51 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.197 47.3 -62.9 -76.6-157.7 -2.6 31.9 1.4 778 294 B E - 0 0 79 -118,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.861 62.0-136.6 -92.3 120.4 -1.7 30.2 -1.9 779 295 B L > - 0 0 19 -2,-0.6 4,-1.5 -3,-0.1 5,-0.2 -0.280 25.4 -93.1 -76.5 167.0 1.7 31.6 -2.8 780 296 B P H > S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.845 118.2 52.9 -44.8 -52.8 2.6 32.7 -6.4 781 297 B D H > S+ 0 0 23 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.946 117.0 35.4 -55.3 -55.4 4.1 29.5 -7.6 782 298 B E H 4 S+ 0 0 97 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.674 116.8 56.6 -74.4 -16.1 1.2 27.2 -6.7 783 299 B R H X S+ 0 0 16 -4,-1.5 4,-0.7 2,-0.2 -1,-0.2 0.826 110.6 43.9 -80.2 -34.9 -1.1 30.0 -7.7 784 300 B K H X S+ 0 0 60 -4,-2.6 4,-0.6 2,-0.2 -2,-0.2 0.827 108.5 55.8 -77.6 -34.6 0.5 30.1 -11.1 785 301 B A H X S+ 0 0 48 -4,-2.1 4,-1.0 1,-0.2 5,-0.4 0.702 104.9 56.6 -69.7 -18.2 0.5 26.3 -11.4 786 302 B K H 4 S+ 0 0 106 -4,-0.3 4,-0.5 1,-0.2 -1,-0.2 0.802 104.0 51.3 -80.4 -32.2 -3.2 26.7 -10.8 787 303 B Y H < S+ 0 0 2 -4,-0.7 6,-3.2 -3,-0.2 -2,-0.2 0.544 104.8 63.3 -80.6 -9.3 -3.5 29.0 -13.8 788 304 B V H < S+ 0 0 59 -4,-0.6 -2,-0.2 4,-0.2 -3,-0.1 0.980 119.0 6.9 -81.9 -67.0 -1.7 26.5 -16.0 789 305 B N S >< S+ 0 0 132 -4,-1.0 3,-0.8 3,-0.2 2,-0.5 0.868 127.7 54.6 -87.6 -39.8 -3.8 23.3 -16.3 790 306 B E T 3 S+ 0 0 120 -4,-0.5 3,-0.4 -5,-0.4 -1,-0.1 -0.831 130.8 9.2 -90.4 130.7 -7.0 24.4 -14.5 791 307 B L T 3 S- 0 0 66 -2,-0.5 2,-2.3 1,-0.2 -1,-0.3 0.982 103.6-135.1 60.8 49.6 -8.1 27.6 -16.2 792 308 B G < + 0 0 58 -3,-0.8 -4,-0.2 1,-0.0 -1,-0.2 -0.107 39.5 168.5 -43.9 68.4 -5.4 26.7 -18.7 793 309 B L - 0 0 8 -6,-3.2 -3,-0.0 -2,-2.3 29,-0.0 -0.434 35.3 -94.6 -84.3 157.4 -3.8 30.1 -19.2 794 310 B P > - 0 0 57 0, 0.0 4,-0.8 0, 0.0 -1,-0.1 0.290 32.7-102.9 -56.4-170.8 -0.3 30.6 -21.0 795 311 B A H > S+ 0 0 91 2,-0.2 4,-0.8 3,-0.1 -2,-0.0 0.738 116.6 44.7 -91.4 -31.4 3.2 30.8 -19.6 796 312 B Y H >> S+ 0 0 166 2,-0.2 4,-1.5 1,-0.1 3,-0.8 0.959 111.6 52.8 -74.7 -58.5 3.7 34.6 -19.8 797 313 B D H 3> S+ 0 0 15 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.856 103.7 57.1 -41.1 -53.6 0.2 35.4 -18.4 798 314 B A H 3X S+ 0 0 2 -4,-0.8 4,-1.0 1,-0.2 -1,-0.2 0.876 105.7 49.6 -49.7 -47.1 0.7 33.3 -15.3 799 315 B H H << S+ 0 0 81 -3,-0.8 3,-0.3 -4,-0.8 -1,-0.2 0.931 114.0 42.4 -62.9 -48.7 3.8 35.0 -14.1 800 316 B V H >< S+ 0 0 15 -4,-1.5 3,-0.6 1,-0.2 -1,-0.2 0.763 111.2 53.8 -72.9 -25.9 2.5 38.6 -14.4 801 317 B L H 3< S+ 0 0 0 -4,-2.0 3,-0.3 -5,-0.2 -1,-0.2 0.730 111.8 46.1 -81.0 -19.4 -0.9 37.9 -12.9 802 318 B T T 3< S+ 0 0 5 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.255 81.5 103.6-103.5 10.7 0.7 36.4 -9.8 803 319 B L S < S+ 0 0 62 -3,-0.6 2,-0.3 1,-0.1 -1,-0.2 0.762 92.7 17.0 -63.3 -26.2 3.2 39.2 -9.5 804 320 B T S > S- 0 0 37 -3,-0.3 4,-2.0 -4,-0.2 5,-0.1 -0.981 72.4-128.0-144.5 152.9 1.1 40.6 -6.6 805 321 B K H > S+ 0 0 56 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.936 109.6 49.9 -68.3 -44.5 -1.6 39.2 -4.3 806 322 B E H > S+ 0 0 61 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.923 111.5 47.9 -58.6 -48.9 -4.0 42.1 -5.0 807 323 B M H > S+ 0 0 6 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.957 115.1 45.9 -56.2 -52.2 -3.6 41.8 -8.8 808 324 B S H X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.815 114.3 47.7 -62.6 -33.2 -4.1 38.1 -8.6 809 325 B D H X S+ 0 0 47 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.933 110.8 52.0 -71.7 -46.7 -7.1 38.4 -6.2 810 326 B F H X S+ 0 0 6 -4,-3.3 4,-2.9 1,-0.2 5,-0.2 0.942 109.5 50.3 -51.0 -54.3 -8.6 41.1 -8.5 811 327 B F H X S+ 0 0 0 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.859 114.2 43.2 -54.5 -42.5 -8.3 38.8 -11.5 812 328 B E H X S+ 0 0 67 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.783 112.7 51.9 -78.8 -26.2 -9.9 35.9 -9.7 813 329 B S H X S+ 0 0 55 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.924 112.3 46.6 -71.8 -44.8 -12.7 38.0 -8.2 814 330 B T H X>S+ 0 0 0 -4,-2.9 5,-1.5 -5,-0.3 4,-1.1 0.757 106.6 64.2 -67.3 -24.2 -13.4 39.4 -11.7 815 331 B I H ><5S+ 0 0 33 -4,-1.0 3,-0.9 -5,-0.2 4,-0.4 0.982 104.2 37.9 -66.6 -61.1 -13.3 35.9 -13.1 816 332 B E H 3<5S+ 0 0 171 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.908 104.5 75.4 -57.5 -41.0 -16.3 34.2 -11.3 817 333 B H H 3<5S- 0 0 94 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.864 127.7 -84.5 -37.1 -51.1 -18.2 37.5 -11.7 818 334 B G T <<5S+ 0 0 56 -4,-1.1 2,-0.4 -3,-0.9 -1,-0.2 0.407 85.4 132.6 152.4 6.3 -18.6 36.7 -15.4 819 335 B A < - 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