==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE,BIOSYNTHETIC PROTEIN 07-SEP-10 3ORR . COMPND 2 MOLECULE: N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE SYNTHETAS . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR P.BRUGAROLAS,E.M.DUGUID,W.ZHANG,C.B.POOR,C.HE . 735 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29875.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 527 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 19.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 55 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 179 24.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.0 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 1 1 2 3 2 6 1 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 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 PARALLEL BRIDGES PER LADDER . 4 2 5 5 4 2 2 0 0 2 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 0 4 0 0 0 0 0 2 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 N 0 0 172 0, 0.0 2,-0.6 0, 0.0 98,-0.1 0.000 360.0 360.0 360.0 -53.3 62.8 29.5 28.2 2 0 A A - 0 0 43 1,-0.2 3,-0.1 96,-0.2 0, 0.0 -0.713 360.0-179.0 -91.7 118.3 60.9 29.3 31.6 3 1 A X S S+ 0 0 91 -2,-0.6 196,-1.7 1,-0.2 197,-0.5 0.871 84.5 33.7 -71.5 -43.1 60.3 25.8 33.1 4 2 A N S S+ 0 0 98 194,-0.2 2,-0.3 195,-0.1 -1,-0.2 -0.972 76.9 166.5-119.9 132.8 58.4 27.5 36.0 5 3 A F - 0 0 19 -2,-0.4 193,-0.0 -3,-0.1 91,-0.0 -0.864 43.0 -48.3-142.4 170.7 56.3 30.6 35.6 6 4 A N - 0 0 101 -2,-0.3 2,-0.8 1,-0.1 -1,-0.1 -0.077 41.3-140.6 -54.5 130.3 53.7 32.7 37.4 7 5 A K - 0 0 127 288,-0.1 2,-0.4 -3,-0.0 288,-0.2 -0.843 24.7-163.6 -88.8 108.3 50.8 30.9 38.9 8 6 A L - 0 0 24 286,-3.3 2,-0.2 -2,-0.8 3,-0.1 -0.836 2.5-150.1-100.0 135.7 47.9 33.3 38.2 9 7 A K > - 0 0 99 -2,-0.4 3,-1.9 1,-0.2 682,-0.0 -0.576 40.1 -66.5 -99.1 165.0 44.6 32.9 40.2 10 8 A F T 3 S+ 0 0 49 1,-0.2 25,-0.2 -2,-0.2 -1,-0.2 -0.104 119.7 46.5 -47.7 147.3 41.1 33.7 39.1 11 9 A G T 3 S+ 0 0 40 23,-2.2 -1,-0.2 1,-0.4 24,-0.1 0.071 84.3 114.5 101.3 -24.5 40.7 37.5 38.6 12 10 A A < - 0 0 15 -3,-1.9 24,-2.2 1,-0.1 -1,-0.4 -0.324 68.4-110.5 -77.1 166.3 43.9 38.0 36.6 13 11 A T E -a 36 0A 22 22,-0.2 61,-2.6 -3,-0.1 62,-1.3 -0.837 21.2-156.4-106.0 137.1 43.8 39.1 33.0 14 12 A I E -ab 37 75A 1 22,-3.7 24,-2.6 -2,-0.4 2,-0.4 -0.931 8.5-151.7-112.1 124.7 44.7 37.0 29.9 15 13 A G E -ab 38 76A 0 60,-3.2 62,-2.2 -2,-0.5 2,-0.5 -0.769 8.2-161.1 -90.7 141.1 45.7 38.7 26.7 16 14 A I E -ab 39 77A 1 22,-2.7 24,-2.5 -2,-0.4 2,-0.9 -0.983 10.9-148.3-125.2 123.0 45.0 36.9 23.4 17 15 A I E S+ab 40 78A 1 60,-2.3 62,-2.4 -2,-0.5 63,-0.6 -0.822 76.9 25.4 -88.8 110.6 46.8 37.8 20.2 18 16 A G - 0 0 0 22,-2.7 23,-0.2 -2,-0.9 22,-0.2 0.181 64.9-141.2 108.5 138.8 44.2 37.1 17.5 19 17 A G + 0 0 0 20,-0.1 29,-1.9 4,-0.1 30,-0.3 -0.038 54.1 121.8-124.8 31.8 40.4 37.1 17.7 20 18 A G S > S- 0 0 15 27,-0.2 4,-2.3 26,-0.2 5,-0.1 0.017 85.5 -74.2 -78.3-167.8 39.4 34.2 15.5 21 19 A Q H > S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.850 131.3 57.3 -59.6 -33.4 37.3 31.2 16.5 22 20 A L H > S+ 0 0 8 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.923 109.6 42.8 -65.4 -43.4 40.3 29.7 18.3 23 21 A G H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.861 110.7 59.1 -70.3 -33.2 40.7 32.8 20.6 24 22 A K H X S+ 0 0 5 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.962 108.2 43.2 -55.5 -54.7 36.9 32.9 21.0 25 23 A X H X S+ 0 0 12 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.824 112.6 53.4 -66.0 -32.7 36.9 29.4 22.4 26 24 A X H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 -1,-0.2 0.937 109.5 49.7 -60.1 -48.9 40.0 30.2 24.6 27 25 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.830 107.3 52.5 -65.0 -37.1 38.2 33.2 26.0 28 26 A Q H X S+ 0 0 22 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.927 111.2 47.5 -67.1 -40.0 35.0 31.3 26.8 29 27 A S H X S+ 0 0 10 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.967 113.1 50.6 -59.6 -50.7 37.1 28.8 28.8 30 28 A A H <>S+ 0 0 1 -4,-2.8 5,-2.9 2,-0.2 -2,-0.2 0.896 111.5 44.8 -52.0 -50.0 38.9 31.6 30.5 31 29 A Q H ><5S+ 0 0 5 -4,-2.8 3,-1.6 1,-0.2 -1,-0.2 0.906 109.0 57.1 -71.3 -36.9 35.7 33.5 31.5 32 30 A K H 3<5S+ 0 0 43 -4,-2.4 671,-1.6 1,-0.2 -1,-0.2 0.895 109.0 48.1 -48.3 -40.7 34.1 30.3 32.7 33 31 A X T 3<5S- 0 0 25 -4,-1.7 -1,-0.2 669,-0.2 -2,-0.2 0.300 125.1-102.2 -88.1 4.1 37.2 30.0 35.0 34 32 A G T < 5S+ 0 0 9 -3,-1.6 -23,-2.2 669,-0.3 2,-0.4 0.703 76.2 137.4 81.8 19.6 37.0 33.5 36.3 35 33 A Y < - 0 0 10 -5,-2.9 -1,-0.3 -25,-0.2 -22,-0.2 -0.823 51.1-126.8 -96.6 140.8 39.8 35.0 34.1 36 34 A K E -a 13 0A 76 -24,-2.2 -22,-3.7 -2,-0.4 2,-0.5 -0.530 24.4-146.1 -78.4 149.1 39.5 38.4 32.4 37 35 A V E -a 14 0A 0 -24,-0.2 16,-2.1 -2,-0.2 17,-1.5 -0.978 19.0-177.9-127.8 123.6 40.1 38.5 28.7 38 36 A V E -ac 15 54A 3 -24,-2.6 -22,-2.7 -2,-0.5 2,-0.4 -0.980 17.0-167.3-111.4 128.3 41.7 41.2 26.5 39 37 A V E -ac 16 55A 0 15,-2.4 17,-2.9 -2,-0.4 2,-0.4 -0.933 8.9-157.7-122.5 138.6 41.8 40.3 22.8 40 38 A L E +ac 17 56A 0 -24,-2.5 -22,-2.7 -2,-0.4 17,-0.2 -0.968 28.3 140.9-115.5 132.8 43.7 42.1 20.0 41 39 A D - 0 0 13 15,-2.0 17,-0.4 -2,-0.4 18,-0.2 -0.917 50.8-129.6-167.9 138.8 42.7 41.8 16.3 42 40 A P S S+ 0 0 48 0, 0.0 2,-0.6 0, 0.0 17,-0.2 0.780 87.9 83.0 -63.9 -28.5 42.6 44.2 13.3 43 41 A S > - 0 0 51 15,-0.2 3,-2.0 1,-0.1 15,-0.1 -0.708 63.0-157.9 -90.7 120.6 39.0 43.2 12.5 44 42 A E T 3 S+ 0 0 104 -2,-0.6 -1,-0.1 1,-0.3 13,-0.0 0.648 97.7 55.7 -55.1 -20.5 36.1 44.9 14.4 45 43 A D T 3 S+ 0 0 96 4,-0.0 294,-0.4 3,-0.0 -1,-0.3 0.239 74.5 140.9-101.6 9.8 34.1 41.8 13.4 46 44 A C X - 0 0 8 -3,-2.0 3,-1.3 1,-0.2 4,-0.3 -0.266 59.3-125.4 -57.1 144.2 36.4 39.1 14.9 47 45 A P T 3 S+ 0 0 18 0, 0.0 3,-0.3 0, 0.0 -27,-0.2 0.638 106.1 58.4 -65.6 -18.2 34.4 36.3 16.5 48 46 A C T > S+ 0 0 0 -29,-1.9 3,-1.9 1,-0.2 -28,-0.1 0.623 78.8 93.7 -85.7 -13.1 36.2 36.7 19.9 49 47 A R G X S+ 0 0 65 -3,-1.3 3,-0.8 -30,-0.3 -1,-0.2 0.816 84.4 43.8 -60.5 -42.2 35.3 40.4 20.4 50 48 A Y G 3 S+ 0 0 78 -4,-0.3 -1,-0.3 -3,-0.3 -2,-0.1 0.093 107.0 59.7 -97.8 24.8 32.2 40.0 22.6 51 49 A V G < S+ 0 0 0 -3,-1.9 2,-0.4 368,-0.1 -1,-0.2 -0.091 93.6 86.8-120.6 30.1 33.6 37.3 24.8 52 50 A A S < S- 0 0 8 -3,-0.8 -14,-0.2 1,-0.1 3,-0.1 -0.972 73.5-140.5-126.0 143.1 36.4 39.6 25.9 53 51 A H S S+ 0 0 48 -16,-2.1 2,-0.3 -2,-0.4 -15,-0.2 0.761 95.5 15.6 -69.3 -22.8 36.3 42.2 28.7 54 52 A E E -c 38 0A 81 -17,-1.5 -15,-2.4 364,-0.1 2,-0.5 -0.986 67.4-154.1-156.5 141.8 38.3 44.4 26.4 55 53 A F E -c 39 0A 41 -2,-0.3 2,-0.6 -17,-0.2 -15,-0.2 -0.964 3.5-162.8-124.8 124.1 39.0 44.6 22.7 56 54 A I E -c 40 0A 23 -17,-2.9 -15,-2.0 -2,-0.5 2,-0.9 -0.956 12.7-149.9-108.8 113.4 42.1 46.2 21.2 57 55 A Q + 0 0 98 -2,-0.6 2,-0.3 -17,-0.2 -17,-0.1 -0.777 46.1 116.6 -84.5 107.5 41.6 46.9 17.5 58 56 A A - 0 0 11 -2,-0.9 -15,-0.2 -17,-0.4 -2,-0.1 -0.971 62.4 -97.4-164.0 157.9 45.1 46.7 15.8 59 57 A K > - 0 0 123 -2,-0.3 3,-1.4 -18,-0.2 7,-0.1 -0.320 37.9-113.1 -72.1 157.5 47.2 44.8 13.3 60 58 A Y T 3 S+ 0 0 42 1,-0.2 24,-0.5 -2,-0.1 -1,-0.1 0.605 115.6 58.1 -70.3 -8.2 49.6 42.2 14.4 61 59 A D T 3 S+ 0 0 106 22,-0.1 2,-1.0 26,-0.0 -1,-0.2 0.509 77.2 111.0 -95.6 -4.5 52.6 44.3 13.3 62 60 A D <> - 0 0 56 -3,-1.4 4,-2.1 1,-0.2 5,-0.2 -0.581 46.5-172.9 -81.8 101.8 51.6 47.2 15.6 63 61 A E H > S+ 0 0 81 -2,-1.0 4,-2.2 1,-0.2 -1,-0.2 0.868 82.0 51.8 -63.0 -43.2 54.2 47.4 18.3 64 62 A K H > S+ 0 0 163 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.903 111.3 46.8 -59.8 -48.4 52.4 50.0 20.4 65 63 A A H > S+ 0 0 10 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.906 111.1 51.3 -63.4 -42.5 49.1 48.1 20.5 66 64 A L H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.902 110.5 50.8 -63.4 -39.2 50.9 44.8 21.4 67 65 A N H X S+ 0 0 30 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.886 106.7 52.6 -66.3 -37.8 52.6 46.8 24.2 68 66 A Q H X S+ 0 0 95 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.895 108.4 51.5 -57.3 -42.5 49.2 48.1 25.4 69 67 A L H X S+ 0 0 0 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.823 108.6 52.0 -64.2 -31.9 48.0 44.5 25.5 70 68 A G H >< S+ 0 0 2 -4,-1.5 3,-1.5 1,-0.2 -2,-0.2 0.961 106.8 52.5 -65.2 -50.2 51.2 43.7 27.6 71 69 A Q H 3< S+ 0 0 136 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.732 112.0 47.8 -55.0 -24.5 50.4 46.5 30.0 72 70 A K H 3< S+ 0 0 75 -4,-1.1 2,-0.3 -5,-0.2 -1,-0.3 0.569 103.9 65.3 -98.3 -8.1 46.9 45.1 30.5 73 71 A C << - 0 0 17 -3,-1.5 -59,-0.2 -4,-0.6 23,-0.2 -0.773 54.8-153.8-125.7 154.9 47.5 41.5 31.1 74 72 A D S S+ 0 0 77 -61,-2.6 2,-0.3 1,-0.3 -60,-0.2 0.542 94.8 15.8 -97.8 -16.1 49.1 39.1 33.6 75 73 A V E -b 14 0A 1 -62,-1.3 -60,-3.2 22,-0.1 2,-0.4 -0.988 67.8-154.7-151.6 150.5 49.7 36.6 30.8 76 74 A I E +b 15 0A 2 20,-2.1 23,-0.4 -2,-0.3 2,-0.3 -0.993 16.1 168.7-127.3 137.0 49.6 36.6 27.0 77 75 A T E -b 16 0A 0 -62,-2.2 -60,-2.3 -2,-0.4 2,-0.3 -0.827 23.2-130.7-132.7 176.6 49.0 33.8 24.6 78 76 A Y E -b 17 0A 3 -2,-0.3 -60,-0.2 -62,-0.2 3,-0.1 -0.952 8.6-163.1-136.5 145.9 48.3 33.6 20.8 79 77 A E S S+ 0 0 9 -62,-2.4 2,-0.3 -2,-0.3 -61,-0.1 0.580 74.4 22.0-109.8 -13.3 45.6 31.9 18.8 80 78 A F S S- 0 0 94 -63,-0.6 2,-2.9 -58,-0.1 3,-0.4 -0.978 85.4 -97.5-146.0 159.9 47.1 31.9 15.3 81 79 A E S S+ 0 0 66 -2,-0.3 -63,-0.1 1,-0.2 188,-0.0 -0.321 84.6 119.1 -66.3 56.3 50.5 32.2 13.5 82 80 A N + 0 0 56 -2,-2.9 -1,-0.2 -65,-0.2 -64,-0.1 0.952 46.0 70.3 -87.4 -69.5 49.7 35.8 13.1 83 81 A I S S- 0 0 0 -3,-0.4 2,-0.2 1,-0.1 -22,-0.1 0.027 86.1-104.0 -53.5 148.5 52.4 37.9 14.8 84 82 A S > - 0 0 51 -24,-0.5 4,-2.7 1,-0.1 5,-0.2 -0.487 23.1-127.4 -68.8 145.4 55.9 38.3 13.7 85 83 A A H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 20,-0.1 0.814 111.2 55.8 -64.6 -31.6 58.5 36.2 15.7 86 84 A Q H > S+ 0 0 96 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.926 109.9 43.9 -67.6 -43.2 60.5 39.4 16.1 87 85 A Q H > S+ 0 0 27 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.904 115.0 49.9 -66.4 -42.8 57.5 41.3 17.6 88 86 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.926 108.1 53.9 -58.0 -44.9 56.8 38.2 19.8 89 87 A K H X S+ 0 0 57 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.971 109.0 47.5 -57.7 -54.1 60.4 38.0 20.9 90 88 A L H X S+ 0 0 40 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.849 112.7 51.0 -49.3 -41.8 60.3 41.7 22.1 91 89 A L H >X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 3,-0.8 0.887 105.8 52.8 -68.6 -42.3 57.0 41.0 23.9 92 90 A C H 3< S+ 0 0 29 -4,-2.8 5,-0.3 1,-0.2 -1,-0.2 0.805 104.5 58.2 -61.5 -29.3 58.3 37.9 25.7 93 91 A E H 3< S+ 0 0 114 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.810 117.7 30.3 -73.1 -25.7 61.2 39.9 27.0 94 92 A K H << S+ 0 0 114 -3,-0.8 2,-0.2 -4,-0.8 -2,-0.2 0.783 121.7 34.7-104.2 -32.1 58.8 42.5 28.6 95 93 A Y S < S- 0 0 48 -4,-3.1 2,-0.9 -5,-0.1 -21,-0.1 -0.661 90.3 -83.0-125.0 178.9 55.8 40.4 29.6 96 94 A N + 0 0 33 -2,-0.2 -20,-2.1 -23,-0.2 3,-0.1 -0.684 55.0 149.4 -89.8 101.7 54.7 37.0 30.8 97 95 A I > - 0 0 12 -2,-0.9 3,-2.3 -5,-0.3 -20,-0.1 -0.754 18.9-178.8-134.3 80.5 54.4 34.7 27.8 98 96 A P T 3 S+ 0 0 7 0, 0.0 -96,-0.2 0, 0.0 -1,-0.1 0.756 80.7 67.1 -57.5 -26.2 55.2 31.2 28.9 99 97 A Q T 3 S- 0 0 4 -23,-0.4 4,-0.5 1,-0.1 3,-0.2 0.792 92.5-163.8 -61.7 -25.2 54.7 30.0 25.3 100 98 A G < - 0 0 11 -3,-2.3 4,-0.2 1,-0.2 -1,-0.1 -0.104 29.6 -91.9 67.3-173.5 57.8 32.0 24.4 101 99 A Y S > S+ 0 0 50 2,-0.1 4,-2.9 3,-0.1 5,-0.2 0.427 99.8 91.9-112.2 -6.5 58.7 32.9 20.9 102 100 A Q H > S+ 0 0 80 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.914 87.1 46.5 -65.4 -44.9 60.9 30.0 20.0 103 101 A A H > S+ 0 0 0 -4,-0.5 4,-3.0 141,-0.4 -1,-0.2 0.913 113.7 47.5 -62.8 -47.9 58.2 27.8 18.5 104 102 A I H > S+ 0 0 1 2,-0.2 4,-1.2 -4,-0.2 -2,-0.2 0.955 113.4 49.4 -59.6 -47.0 56.7 30.5 16.4 105 103 A Q H >< S+ 0 0 90 -4,-2.9 3,-0.8 1,-0.2 4,-0.3 0.967 116.0 41.9 -55.5 -50.9 60.1 31.5 15.1 106 104 A L H >< S+ 0 0 18 -4,-2.9 3,-1.8 1,-0.2 7,-0.4 0.911 110.4 55.7 -65.6 -43.6 61.1 28.0 14.2 107 105 A L H 3< S+ 0 0 29 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.635 96.8 64.4 -71.6 -11.8 57.7 27.0 12.7 108 106 A Q T << S+ 0 0 79 -4,-1.2 46,-1.1 -3,-0.8 2,-0.6 0.563 96.3 66.8 -74.6 -12.4 57.8 30.0 10.2 109 107 A D B <> -D 153 0B 26 -3,-1.8 4,-3.3 -4,-0.3 5,-0.2 -0.846 62.2-172.4-124.1 93.4 60.9 28.3 8.6 110 108 A R H > S+ 0 0 48 42,-2.1 4,-2.6 -2,-0.6 5,-0.2 0.860 86.0 51.1 -56.5 -42.6 60.2 25.1 6.8 111 109 A L H > S+ 0 0 11 41,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.981 115.6 39.1 -58.2 -59.3 63.8 24.3 6.2 112 110 A T H > S+ 0 0 45 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.859 114.2 55.4 -65.3 -38.2 65.0 24.9 9.8 113 111 A E H X S+ 0 0 8 -4,-3.3 4,-2.9 -7,-0.4 5,-0.3 0.979 109.1 46.6 -51.5 -60.3 61.9 23.2 11.2 114 112 A K H X S+ 0 0 3 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.898 115.1 47.8 -51.1 -44.5 62.6 20.0 9.2 115 113 A E H X S+ 0 0 93 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.854 112.2 47.1 -68.4 -39.4 66.3 20.1 10.2 116 114 A T H X S+ 0 0 39 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.903 113.3 49.5 -72.1 -38.7 65.6 20.6 13.9 117 115 A L H X>S+ 0 0 1 -4,-2.9 5,-2.1 -5,-0.2 4,-0.5 0.887 113.4 46.8 -59.3 -41.7 63.0 17.8 13.8 118 116 A K H ><5S+ 0 0 137 -4,-2.2 3,-2.0 -5,-0.3 -2,-0.2 0.961 112.2 49.4 -65.2 -48.8 65.5 15.6 12.1 119 117 A S H 3<5S+ 0 0 105 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.761 103.3 63.2 -59.0 -26.8 68.2 16.6 14.6 120 118 A A H 3<5S- 0 0 22 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.739 117.1-115.7 -66.9 -20.9 65.6 15.8 17.3 121 119 A G T <<5 + 0 0 46 -3,-2.0 2,-0.2 -4,-0.5 -3,-0.2 0.659 68.4 143.9 85.7 19.0 65.7 12.1 16.1 122 120 A T < - 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0 0 63 -2,-0.4 -12,-0.3 -11,-0.2 -1,-0.1 0.769 19.9-160.7 -63.8 -34.0 53.0 18.3 -6.6 160 162 A I + 0 0 1 5,-0.2 -13,-1.5 -14,-0.1 -15,-0.2 0.959 23.0 164.1 46.5 90.4 55.6 17.2 -9.2 161 163 A N - 0 0 51 -15,-0.2 2,-0.2 1,-0.1 -16,-0.2 0.836 63.4 -11.4 -98.4 -42.0 54.7 13.7 -10.5 162 164 A N S > S- 0 0 78 -17,-0.1 3,-1.2 -18,-0.0 4,-0.3 -0.669 89.2 -73.2-137.0-169.2 56.9 13.4 -13.7 163 165 A E G >> S+ 0 0 136 1,-0.2 3,-1.4 -2,-0.2 4,-0.6 0.774 121.3 75.9 -59.9 -28.8 59.0 15.5 -16.0 164 166 A K G 34 S+ 0 0 149 1,-0.3 -1,-0.2 2,-0.1 4,-0.2 0.645 99.4 43.4 -59.1 -15.4 55.6 17.0 -17.2 165 167 A D G <> S+ 0 0 22 -3,-1.2 4,-1.3 2,-0.1 -1,-0.3 0.520 89.6 89.0-106.5 -10.2 55.5 18.9 -13.9 166 168 A L H <> S+ 0 0 46 -3,-1.4 4,-2.1 -4,-0.3 5,-0.2 0.830 83.0 54.7 -60.0 -41.5 59.2 20.1 -13.9 167 169 A Q H X S+ 0 0 138 -4,-0.6 4,-1.2 1,-0.2 -1,-0.2 0.927 106.4 52.0 -61.3 -44.6 58.7 23.3 -15.9 168 170 A E H > S+ 0 0 104 1,-0.2 4,-0.7 -4,-0.2 -1,-0.2 0.829 109.7 51.5 -60.2 -32.9 56.0 24.5 -13.4 169 171 A G H >X S+ 0 0 0 -4,-1.3 4,-1.5 1,-0.2 3,-0.7 0.875 100.0 59.7 -72.8 -42.3 58.4 23.9 -10.5 170 172 A F H 3X S+ 0 0 96 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.849 101.2 60.8 -48.2 -37.1 61.3 25.9 -12.1 171 173 A K H 3X S+ 0 0 124 -4,-1.2 4,-1.1 1,-0.2 -1,-0.2 0.833 102.8 47.0 -63.8 -39.0 58.8 28.8 -11.9 172 174 A L H - 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