==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 31-AUG-06 2I80 . COMPND 2 MOLECULE: D-ALANINE-D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.LIU,J.S.CHANG,J.T.HERBERG,M.-M.HORNG,P.K.TOMICH,A.H.LIN,K. . 692 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29570.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 481 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 15.2 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 . 7 1.0 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 . 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 . 54 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 0 0 1 2 3 1 1 2 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 1 0 0 1 RESIDUES PER ALPHA HELIX . 2 0 0 1 1 0 0 2 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 5 4 2 4 2 0 0 2 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 0 2 1 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 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 3 A K 0 0 152 0, 0.0 33,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 140.9 23.2 14.9 -14.0 2 4 A E E -a 34 0A 53 31,-1.9 33,-3.5 84,-0.0 2,-0.4 -0.575 360.0-117.8 -86.7 165.7 23.1 13.9 -10.4 3 5 A N E +a 35 0A 6 82,-0.3 84,-3.3 31,-0.2 85,-1.3 -0.933 31.7 179.2-121.1 124.1 25.2 11.0 -9.3 4 6 A I E -ab 36 88A 0 31,-2.9 33,-2.3 -2,-0.4 2,-0.4 -0.901 10.2-163.4-125.2 144.7 24.0 7.7 -7.9 5 7 A C E -ab 37 89A 1 83,-1.7 85,-2.7 -2,-0.3 2,-0.5 -0.981 4.9-157.9-123.2 143.2 25.7 4.6 -6.7 6 8 A I E -ab 38 90A 0 31,-1.4 33,-3.2 -2,-0.4 2,-0.4 -0.995 5.8-164.6-116.9 125.4 24.1 1.1 -6.1 7 9 A V E +ab 39 91A 1 83,-3.0 85,-2.6 -2,-0.5 2,-0.3 -0.914 26.7 149.8-108.0 134.9 25.8 -1.3 -3.8 8 10 A F E +ab 40 92A 1 31,-2.5 33,-3.0 -2,-0.4 2,-0.5 -0.922 26.3 56.9-160.9 168.8 24.6 -4.8 -4.1 9 11 A G E +a 41 0A 3 83,-0.5 85,-0.3 -2,-0.3 33,-0.2 -0.875 56.5 174.5 99.4-122.7 25.7 -8.5 -3.8 10 12 A G - 0 0 0 31,-2.1 5,-0.2 -2,-0.5 33,-0.2 0.349 47.9 -89.3 93.5 139.3 27.0 -9.3 -0.3 11 13 A K S S+ 0 0 55 31,-0.4 4,-0.2 3,-0.1 86,-0.1 0.878 93.5 102.0 -41.1 -52.5 28.1 -12.5 1.5 12 14 A S S > S- 0 0 34 84,-0.3 3,-1.5 82,-0.2 85,-0.0 0.124 91.3-106.7 -37.5 150.3 24.5 -13.2 2.8 13 15 A A T 3 S+ 0 0 77 1,-0.3 3,-0.4 2,-0.1 4,-0.2 0.424 113.2 77.5 -58.6 -5.9 22.4 -15.8 1.1 14 16 A E T >> + 0 0 78 1,-0.2 4,-2.6 2,-0.1 3,-0.6 0.366 61.1 120.3 -79.4 3.7 20.3 -13.0 -0.5 15 17 A H H <> S+ 0 0 10 -3,-1.5 4,-1.3 1,-0.2 -6,-0.2 0.772 73.1 38.9 -42.8 -46.5 23.2 -12.6 -3.0 16 18 A E H 3> S+ 0 0 138 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.797 112.7 52.9 -86.5 -30.3 21.2 -13.3 -6.2 17 19 A V H <> S+ 0 0 88 -3,-0.6 4,-2.4 2,-0.2 5,-0.2 0.931 109.0 53.9 -57.8 -44.4 18.0 -11.4 -5.3 18 20 A S H X S+ 0 0 8 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.904 107.8 49.0 -58.5 -43.2 20.3 -8.5 -4.6 19 21 A I H X S+ 0 0 15 -4,-1.3 4,-2.0 -5,-0.2 -1,-0.2 0.939 112.3 47.8 -61.4 -50.2 21.8 -8.9 -8.2 20 22 A L H X S+ 0 0 87 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.851 111.4 52.1 -55.6 -38.1 18.3 -9.0 -9.8 21 23 A T H X S+ 0 0 10 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.863 105.9 51.6 -74.0 -38.6 17.3 -6.0 -7.8 22 24 A A H X S+ 0 0 0 -4,-2.1 4,-3.4 -5,-0.2 5,-0.2 0.945 110.2 52.1 -58.3 -44.3 20.3 -3.9 -8.8 23 25 A Q H X S+ 0 0 25 -4,-2.0 4,-2.6 1,-0.2 34,-0.3 0.923 111.5 45.0 -58.8 -51.4 19.4 -4.7 -12.4 24 26 A N H X S+ 0 0 33 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.941 115.2 47.3 -56.1 -50.7 15.8 -3.6 -12.0 25 27 A V H >< S+ 0 0 0 -4,-2.7 3,-1.3 1,-0.2 4,-0.3 0.946 112.5 50.3 -62.0 -45.4 16.8 -0.4 -10.1 26 28 A L H >< S+ 0 0 0 -4,-3.4 3,-2.1 1,-0.3 -1,-0.2 0.945 109.5 50.1 -54.9 -51.6 19.4 0.4 -12.8 27 29 A N H 3< S+ 0 0 57 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.514 107.9 55.2 -70.2 -5.3 17.0 -0.1 -15.7 28 30 A A T << S+ 0 0 12 -3,-1.3 2,-0.6 -4,-0.6 -1,-0.3 0.356 88.6 93.5-105.8 1.4 14.6 2.2 -13.9 29 31 A I S < S- 0 0 9 -3,-2.1 2,-0.5 -4,-0.3 5,-0.1 -0.871 77.3-129.4 -99.9 122.5 17.1 5.0 -13.6 30 32 A D >> - 0 0 80 -2,-0.6 4,-1.2 1,-0.2 3,-0.9 -0.553 14.9-158.1 -73.1 117.9 17.0 7.6 -16.4 31 33 A K T 34 S+ 0 0 28 -2,-0.5 -1,-0.2 1,-0.3 5,-0.1 0.522 88.3 61.5 -81.1 -10.4 20.6 7.9 -17.5 32 34 A D T 34 S+ 0 0 133 1,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.706 115.5 36.0 -81.2 -22.0 20.1 11.4 -19.1 33 35 A K T <4 S+ 0 0 95 -3,-0.9 -31,-1.9 1,-0.2 2,-0.4 0.571 122.2 43.2-100.0 -21.1 19.2 12.6 -15.6 34 36 A Y E < -a 2 0A 5 -4,-1.2 2,-0.4 -33,-0.2 -31,-0.2 -0.986 60.3-149.0-138.6 133.1 21.5 10.4 -13.5 35 37 A H E -a 3 0A 21 -33,-3.5 -31,-2.9 -2,-0.4 2,-0.4 -0.804 32.7-163.2 -93.8 139.2 25.1 9.3 -13.7 36 38 A V E +a 4 0A 0 17,-0.4 17,-4.2 -2,-0.4 2,-0.3 -0.977 21.9 175.3-143.9 119.2 25.4 5.9 -12.1 37 39 A D E -a 5 0A 0 -33,-2.3 -31,-1.4 -2,-0.4 2,-0.3 -0.786 17.9-150.4-109.6 160.9 28.1 3.7 -10.8 38 40 A I E -aC 6 50A 2 12,-3.0 12,-2.6 -2,-0.3 2,-0.4 -0.944 4.9-155.3-133.0 153.9 27.6 0.3 -9.0 39 41 A I E -aC 7 49A 2 -33,-3.2 -31,-2.5 -2,-0.3 2,-0.5 -0.985 8.6-159.8-131.5 118.8 29.5 -1.6 -6.4 40 42 A Y E -aC 8 48A 11 8,-2.5 8,-2.1 -2,-0.4 2,-0.5 -0.865 7.0-149.7-100.3 126.9 29.3 -5.3 -6.2 41 43 A I E -aC 9 47A 0 -33,-3.0 -31,-2.1 -2,-0.5 6,-0.2 -0.844 21.3-135.3 -94.2 128.5 30.2 -6.9 -2.9 42 44 A T > - 0 0 0 4,-2.5 3,-2.6 -2,-0.5 -31,-0.4 -0.419 22.7-108.0 -82.1 159.5 31.6 -10.4 -3.5 43 45 A N T 3 S+ 0 0 76 1,-0.3 -1,-0.1 -33,-0.2 -2,-0.0 0.775 125.0 53.3 -53.0 -30.4 30.6 -13.5 -1.5 44 46 A D T 3 S- 0 0 122 2,-0.1 -1,-0.3 -34,-0.0 -2,-0.0 0.341 126.3-103.0 -88.5 8.0 34.1 -13.2 -0.1 45 47 A G S < S+ 0 0 14 -3,-2.6 2,-0.3 1,-0.2 -2,-0.1 0.454 71.6 142.0 89.2 3.0 33.5 -9.5 1.0 46 48 A D - 0 0 57 -5,-0.0 -4,-2.5 1,-0.0 2,-0.4 -0.615 46.0-133.9 -84.7 136.8 35.5 -7.7 -1.7 47 49 A W E -CD 41 71A 13 24,-0.6 24,-1.6 -2,-0.3 2,-0.4 -0.740 22.6-174.4 -85.2 131.9 34.1 -4.4 -3.2 48 50 A R E -CD 40 70A 58 -8,-2.1 -8,-2.5 -2,-0.4 2,-0.3 -0.943 10.0-152.2-131.5 111.5 34.2 -4.2 -7.0 49 51 A K E -CD 39 69A 20 20,-2.1 20,-2.8 -2,-0.4 2,-0.4 -0.622 10.3-170.4 -88.2 136.1 33.2 -0.9 -8.7 50 52 A Q E -C 38 0A 24 -12,-2.6 -12,-3.0 -2,-0.3 3,-0.2 -0.990 24.3-142.8-121.4 118.7 31.8 -0.6 -12.2 51 53 A N + 0 0 63 -2,-0.4 -14,-0.2 -14,-0.2 29,-0.0 -0.500 57.2 2.4 -85.8 144.1 31.6 3.0 -13.3 52 54 A N - 0 0 77 -2,-0.2 2,-0.5 1,-0.2 -15,-0.2 0.906 61.7-155.2 63.2 62.5 29.1 4.9 -15.4 53 55 A I + 0 0 10 -17,-4.2 -17,-0.4 -3,-0.2 -1,-0.2 -0.675 25.0 164.3 -77.1 126.0 26.2 2.6 -16.3 54 56 A T + 0 0 94 -2,-0.5 2,-0.2 -19,-0.1 -1,-0.2 0.487 47.9 46.9-129.3 -16.3 24.9 4.1 -19.4 55 57 A A S S- 0 0 64 1,-0.0 2,-0.2 -24,-0.0 0, 0.0 -0.738 91.6 -76.8-129.3 174.3 22.7 1.4 -21.0 56 58 A E - 0 0 106 -2,-0.2 2,-1.0 1,-0.1 3,-0.1 -0.500 37.9-132.5 -71.7 138.6 19.9 -1.0 -20.1 57 59 A I + 0 0 8 -34,-0.3 -30,-0.1 -2,-0.2 3,-0.1 -0.857 31.0 174.0 -92.0 104.1 21.2 -4.1 -18.4 58 60 A K + 0 0 151 -2,-1.0 2,-0.3 1,-0.3 -1,-0.2 0.760 68.2 18.3 -80.7 -25.9 19.3 -6.8 -20.4 59 61 A S S > S- 0 0 50 -3,-0.1 3,-2.2 1,-0.1 -1,-0.3 -0.995 77.9-117.7-150.0 135.5 21.1 -9.7 -18.7 60 62 A T G > S+ 0 0 42 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.750 106.5 75.9 -42.7 -28.9 23.0 -10.0 -15.4 61 63 A D G 3 S+ 0 0 136 1,-0.3 -1,-0.3 3,-0.0 -4,-0.0 0.529 81.2 66.2 -67.5 -9.9 26.1 -11.0 -17.5 62 64 A E G < S+ 0 0 81 -3,-2.2 2,-0.5 2,-0.0 -1,-0.3 0.479 83.9 89.7 -90.5 -6.4 26.7 -7.4 -18.6 63 65 A L S < S- 0 0 7 -3,-1.9 4,-0.1 -4,-0.2 5,-0.0 -0.830 73.5-147.9 -86.0 125.0 27.5 -6.6 -14.9 64 66 A H > + 0 0 96 -2,-0.5 3,-2.2 1,-0.2 2,-0.2 0.795 33.9 166.6 -59.5 -34.8 31.2 -7.1 -14.3 65 67 A L G > S+ 0 0 34 1,-0.3 3,-1.5 2,-0.2 -25,-0.3 -0.329 72.2 14.4 53.2-112.7 30.5 -8.1 -10.7 66 68 A E G 3 S+ 0 0 91 1,-0.3 -1,-0.3 -2,-0.2 -17,-0.1 0.620 127.2 62.2 -62.2 -17.5 33.7 -9.7 -9.3 67 69 A N G < S+ 0 0 141 -3,-2.2 -1,-0.3 -19,-0.1 -2,-0.2 0.086 78.2 106.4-104.5 18.2 35.6 -8.2 -12.2 68 70 A G S < S- 0 0 12 -3,-1.5 -18,-0.2 1,-0.2 2,-0.1 -0.300 88.5 -60.1 -78.9 179.5 35.0 -4.5 -11.5 69 71 A E E -D 49 0A 127 -20,-2.8 -20,-2.1 1,-0.1 -1,-0.2 -0.365 59.1-106.5 -65.1 136.9 37.8 -2.2 -10.1 70 72 A A E -D 48 0A 79 -22,-0.2 2,-0.5 -3,-0.1 -22,-0.2 -0.431 42.6-160.9 -62.3 133.4 39.2 -3.3 -6.7 71 73 A L E -D 47 0A 29 -24,-1.6 -24,-0.6 -2,-0.1 2,-0.2 -0.968 12.3-159.7-131.4 114.9 37.8 -0.9 -4.2 72 74 A E - 0 0 71 -2,-0.5 2,-0.5 -26,-0.1 348,-0.1 -0.578 36.3-102.8 -78.3 156.2 39.2 -0.2 -0.8 73 75 A I + 0 0 2 -2,-0.2 348,-1.9 346,-0.1 2,-0.2 -0.771 69.0 121.8 -77.2 119.2 36.9 1.4 1.8 74 76 A S S > S- 0 0 9 -2,-0.5 3,-1.5 346,-0.2 4,-0.2 -0.901 79.2 -69.9-160.3-176.9 37.8 5.1 2.1 75 77 A Q G > S+ 0 0 101 1,-0.3 3,-2.1 -2,-0.2 4,-0.2 0.795 118.2 75.8 -57.5 -30.0 36.6 8.8 1.7 76 78 A L G > S+ 0 0 92 1,-0.3 3,-3.0 2,-0.2 -1,-0.3 0.715 70.5 81.1 -58.3 -24.3 36.4 8.1 -2.0 77 79 A L G < S+ 0 0 7 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.1 0.758 86.6 61.4 -53.8 -26.1 33.3 6.1 -1.6 78 80 A K G < S+ 0 0 75 -3,-2.1 8,-3.4 -4,-0.2 2,-0.4 0.678 93.9 86.5 -61.3 -23.1 31.6 9.5 -1.5 79 81 A E B < -F 85 0B 85 -3,-3.0 2,-0.1 6,-0.3 33,-0.0 -0.734 65.5-145.5-106.4 130.3 32.9 10.2 -5.1 80 82 A S > - 0 0 5 4,-3.7 3,-1.6 -2,-0.4 -75,-0.1 -0.380 32.0-111.0 -79.1 160.6 31.4 9.3 -8.4 81 83 A S T 3 S+ 0 0 48 1,-0.3 -1,-0.1 2,-0.1 -30,-0.1 0.541 118.2 66.9 -65.2 -6.8 33.3 8.4 -11.5 82 84 A S T 3 S- 0 0 58 2,-0.3 -1,-0.3 -47,-0.0 -3,-0.0 0.760 119.0-111.3 -78.2 -22.9 32.1 11.8 -12.9 83 85 A G S < S+ 0 0 40 -3,-1.6 -2,-0.1 1,-0.5 -4,-0.0 0.401 86.1 110.0 98.4 3.2 34.3 13.4 -10.2 84 86 A Q S S- 0 0 116 1,-0.0 -4,-3.7 -82,-0.0 -1,-0.5 -0.741 77.7-101.0-100.1 160.1 31.3 14.7 -8.4 85 87 A P B -F 79 0B 70 0, 0.0 -82,-0.3 0, 0.0 -6,-0.3 -0.497 45.9 -97.3 -72.8 147.0 30.2 13.4 -5.0 86 88 A Y - 0 0 7 -8,-3.4 -82,-0.2 -2,-0.2 3,-0.1 -0.344 23.3-157.2 -56.6 137.7 27.3 10.9 -5.0 87 89 A D S S+ 0 0 48 -84,-3.3 2,-0.3 1,-0.3 -83,-0.2 0.724 79.1 1.7 -81.8 -33.5 23.9 12.5 -4.3 88 90 A A E -b 4 0A 0 -85,-1.3 -83,-1.7 2,-0.0 2,-0.4 -0.969 59.2-156.3-159.0 139.0 22.5 9.1 -3.1 89 91 A V E -be 5 114A 2 24,-1.2 26,-2.9 -2,-0.3 -83,-0.2 -0.995 14.4-145.9-120.9 127.6 23.7 5.6 -2.6 90 92 A F E -b 6 0A 4 -85,-2.7 -83,-3.0 -2,-0.4 2,-1.3 -0.834 3.6-155.6 -87.6 115.7 21.3 2.6 -2.6 91 93 A P E +b 7 0A 10 0, 0.0 2,-1.6 0, 0.0 -83,-0.2 -0.708 15.7 179.1 -92.4 91.9 22.3 -0.1 -0.3 92 94 A L E +b 8 0A 27 -85,-2.6 -83,-0.5 -2,-1.3 2,-0.3 -0.384 53.5 61.7 -89.1 59.7 20.5 -3.0 -2.0 93 95 A L S S- 0 0 13 -2,-1.6 2,-0.1 -85,-0.2 10,-0.1 -0.974 77.7-107.4-170.1 159.2 21.7 -5.7 0.5 94 96 A H - 0 0 39 -2,-0.3 -82,-0.2 -85,-0.3 6,-0.1 -0.418 68.9 -57.8 -83.9 169.0 21.7 -6.9 4.0 95 97 A G - 0 0 10 1,-0.2 3,-0.4 -2,-0.1 -83,-0.2 -0.295 48.6-139.4 -44.6 110.0 24.7 -6.6 6.3 96 98 A P S S+ 0 0 6 0, 0.0 -84,-0.3 0, 0.0 2,-0.3 0.888 93.1 3.6 -48.7 -39.4 27.3 -8.7 4.4 97 99 A N S S+ 0 0 21 2,-0.2 2,-0.4 -86,-0.1 361,-0.2 -0.829 129.2 14.1-146.7 117.9 28.2 -10.0 7.8 98 100 A G S S- 0 0 29 -3,-0.4 2,-0.1 -2,-0.3 3,-0.1 -0.997 103.7 -34.1 135.0-136.1 26.4 -9.2 11.1 99 101 A E S S- 0 0 36 -2,-0.4 3,-0.4 1,-0.2 2,-0.2 -0.298 72.5 -84.9 -98.5-171.7 23.0 -7.5 11.3 100 102 A D S S+ 0 0 5 22,-0.3 -1,-0.2 1,-0.2 26,-0.1 -0.439 107.9 62.0 -81.1 168.6 21.5 -4.9 9.1 101 103 A G S > S+ 0 0 0 -2,-0.2 4,-1.6 21,-0.1 -1,-0.2 0.285 76.7 101.6 97.2 -11.0 22.5 -1.4 9.9 102 104 A T H > S+ 0 0 1 -3,-0.4 4,-1.8 2,-0.2 354,-0.2 0.924 81.3 41.3 -78.3 -45.5 26.2 -2.1 9.3 103 105 A I H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.838 112.6 58.7 -74.1 -28.8 26.7 -0.6 5.8 104 106 A Q H > S+ 0 0 3 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.938 105.0 49.0 -60.0 -44.9 24.6 2.3 7.0 105 107 A G H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.904 109.5 52.1 -58.5 -44.4 27.1 2.8 9.8 106 108 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.925 111.1 46.7 -55.8 -48.3 29.9 2.7 7.3 107 109 A F H <>S+ 0 0 2 -4,-2.5 5,-2.7 1,-0.2 4,-0.3 0.886 111.4 52.4 -61.7 -42.8 28.2 5.3 5.1 108 110 A E H ><5S+ 0 0 9 -4,-2.8 3,-1.0 3,-0.2 -2,-0.2 0.912 109.9 48.5 -58.1 -45.0 27.6 7.4 8.2 109 111 A V H 3<5S+ 0 0 19 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.912 117.9 40.6 -64.2 -38.1 31.2 7.2 9.1 110 112 A L T 3<5S- 0 0 7 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.315 109.9-120.7 -93.7 7.5 32.2 8.2 5.6 111 113 A D T < 5 + 0 0 44 -3,-1.0 -3,-0.2 -4,-0.3 -4,-0.1 0.855 54.6 161.0 52.7 40.6 29.5 10.8 5.2 112 114 A V < - 0 0 3 -5,-2.7 2,-0.4 -8,-0.1 -1,-0.2 -0.769 42.0-124.5 -88.4 125.9 28.0 9.0 2.2 113 115 A P - 0 0 10 0, 0.0 -24,-1.2 0, 0.0 2,-0.3 -0.669 39.6-174.0 -75.2 124.3 24.4 10.0 1.4 114 116 A Y B -e 89 0A 6 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.896 22.7-118.0-129.4 151.3 22.3 6.9 1.4 115 117 A V S S+ 0 0 8 -26,-2.9 2,-0.1 -2,-0.3 211,-0.1 -0.585 70.0 1.5 -81.4 140.9 18.9 5.8 0.6 116 118 A G S S+ 0 0 6 209,-0.3 -2,-0.1 -2,-0.3 160,-0.1 -0.376 100.9 11.5 96.8-156.3 16.5 4.2 3.1 117 119 A N - 0 0 0 180,-0.4 157,-0.1 160,-0.1 -16,-0.1 -0.298 62.8-131.3 -68.1 142.2 16.8 3.4 6.7 118 120 A G > - 0 0 5 155,-0.3 4,-3.1 4,-0.0 5,-0.3 -0.058 40.4 -80.3 -75.7-175.6 19.5 4.6 9.1 119 121 A V H > S+ 0 0 14 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.920 125.4 43.7 -59.0 -54.1 21.5 2.6 11.5 120 122 A L H > S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.858 117.9 43.7 -68.3 -38.0 19.1 2.3 14.3 121 123 A S H > S+ 0 0 4 152,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.937 115.2 47.1 -78.6 -39.9 16.0 1.6 12.2 122 124 A A H X S+ 0 0 0 -4,-3.1 4,-0.5 1,-0.2 -22,-0.3 0.983 118.9 42.8 -60.6 -52.8 17.7 -0.9 9.9 123 125 A A H >< S+ 0 0 0 -4,-2.8 3,-1.3 -5,-0.3 4,-0.3 0.920 112.6 51.6 -56.7 -46.0 19.2 -2.7 12.9 124 126 A S H >< S+ 0 0 2 -4,-2.2 3,-1.0 -5,-0.3 7,-0.6 0.888 107.0 53.3 -73.4 -23.2 16.1 -2.5 15.1 125 127 A S H 3< S+ 0 0 11 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.522 103.1 57.1 -85.6 -1.9 13.9 -4.1 12.3 126 128 A M T << S+ 0 0 28 -3,-1.3 2,-0.6 -4,-0.5 53,-0.5 0.369 97.9 71.8 -98.4 0.0 16.3 -7.0 12.0 127 129 A D <> - 0 0 0 -3,-1.0 4,-3.5 -4,-0.3 5,-0.2 -0.912 67.3-167.0-118.1 102.9 15.7 -7.7 15.7 128 130 A K H > S+ 0 0 15 49,-2.7 4,-3.1 -2,-0.6 5,-0.2 0.874 87.2 51.9 -64.6 -38.2 12.2 -9.0 16.2 129 131 A L H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.955 113.4 41.8 -61.9 -50.8 12.4 -8.5 19.9 130 132 A V H > S+ 0 0 5 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.940 115.5 51.9 -64.5 -40.9 13.4 -5.0 19.7 131 133 A M H X S+ 0 0 2 -4,-3.5 4,-1.8 -7,-0.6 -2,-0.2 0.941 110.0 49.0 -58.6 -47.8 11.0 -4.4 16.9 132 134 A K H X S+ 0 0 2 -4,-3.1 4,-2.3 -5,-0.2 -2,-0.2 0.904 108.9 52.0 -60.2 -41.4 8.1 -5.9 18.9 133 135 A Q H X S+ 0 0 10 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.861 110.3 49.3 -61.3 -35.2 8.9 -3.8 22.0 134 136 A L H X S+ 0 0 1 -4,-1.8 4,-1.1 -5,-0.2 -1,-0.2 0.846 110.7 49.8 -72.3 -33.9 8.8 -0.7 19.9 135 137 A F H <>S+ 0 0 0 -4,-1.8 5,-2.3 -5,-0.2 3,-0.4 0.952 109.4 51.8 -68.3 -45.2 5.5 -1.7 18.4 136 138 A E H ><5S+ 0 0 89 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.876 107.1 52.4 -55.9 -45.5 4.0 -2.4 21.8 137 139 A H H 3<5S+ 0 0 64 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.813 106.1 54.2 -63.8 -30.6 5.0 1.0 23.1 138 140 A R T 3<5S- 0 0 64 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.572 118.9-113.3 -81.1 -7.3 3.4 2.7 20.1 139 141 A G T < 5 + 0 0 64 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.736 62.5 154.5 81.8 21.9 0.1 0.9 21.0 140 142 A L < - 0 0 13 -5,-2.3 -1,-0.3 -6,-0.1 2,-0.2 -0.666 48.0-111.8 -81.0 139.5 0.2 -1.3 17.8 141 143 A P + 0 0 46 0, 0.0 151,-2.9 0, 0.0 2,-0.3 -0.488 43.0 173.0 -74.7 134.8 -1.7 -4.6 18.2 142 144 A Q - 0 0 30 149,-0.2 151,-0.1 -2,-0.2 3,-0.1 -0.982 36.8 -99.8-135.8 154.1 0.4 -7.7 18.2 143 145 A L - 0 0 7 149,-0.3 70,-0.1 -2,-0.3 71,-0.0 -0.283 58.5 -85.5 -62.5 149.6 -0.1 -11.4 18.8 144 146 A P + 0 0 51 0, 0.0 68,-2.5 0, 0.0 2,-0.3 -0.362 60.5 170.3 -59.9 140.8 0.9 -12.6 22.2 145 147 A Y E -G 211 0C 25 66,-0.2 2,-0.3 -3,-0.1 66,-0.2 -0.967 25.4-156.3-151.0 160.3 4.6 -13.4 22.5 146 148 A I E -G 210 0C 29 64,-2.5 64,-2.9 -2,-0.3 2,-0.3 -0.938 15.7-171.5-131.1 153.4 7.3 -14.3 25.0 147 149 A S E +G 209 0C 34 -2,-0.3 2,-0.3 62,-0.2 62,-0.2 -0.992 8.3 163.9-146.8 159.6 11.1 -13.8 24.5 148 150 A F E -G 208 0C 6 60,-1.9 60,-2.8 -2,-0.3 2,-0.2 -0.984 32.9-108.3-164.4 158.7 14.3 -14.7 26.3 149 151 A L E > -G 207 0C 9 -2,-0.3 4,-2.0 58,-0.2 3,-0.5 -0.612 35.5-114.4 -86.3 152.0 18.1 -15.1 26.0 150 152 A R H > S+ 0 0 106 56,-2.9 4,-2.8 -2,-0.2 5,-0.2 0.914 117.7 57.1 -46.2 -49.5 19.8 -18.4 26.0 151 153 A S H > S+ 0 0 10 55,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.843 108.0 48.3 -57.6 -35.4 21.4 -17.6 29.3 152 154 A E H > S+ 0 0 28 -3,-0.5 4,-2.9 2,-0.2 -1,-0.2 0.855 110.4 48.9 -73.8 -38.1 17.9 -17.2 30.8 153 155 A Y H X S+ 0 0 16 -4,-2.0 4,-0.7 1,-0.2 -2,-0.2 0.907 108.0 56.2 -68.6 -39.6 16.5 -20.4 29.4 154 156 A E H < S+ 0 0 87 -4,-2.8 -1,-0.2 1,-0.2 3,-0.2 0.867 118.8 32.5 -52.9 -43.1 19.5 -22.2 30.7 155 157 A K H < S+ 0 0 120 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.840 133.0 27.1 -85.8 -34.7 18.7 -20.9 34.2 156 158 A Y H X + 0 0 131 -4,-2.9 4,-2.2 1,-0.1 5,-0.2 -0.241 68.7 138.8-130.3 40.7 14.9 -20.8 34.1 157 159 A E H X S+ 0 0 72 -4,-0.7 4,-2.4 -3,-0.2 5,-0.2 0.905 74.9 49.3 -54.8 -48.1 13.6 -23.4 31.6 158 160 A H H > S+ 0 0 147 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.905 112.8 46.8 -65.3 -42.5 10.7 -24.6 33.6 159 161 A N H > S+ 0 0 99 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 111.7 51.1 -66.9 -39.5 9.3 -21.1 34.3 160 162 A I H X S+ 0 0 20 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.895 110.4 48.6 -61.5 -46.6 9.7 -20.1 30.7 161 163 A L H X S+ 0 0 7 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.936 111.2 50.3 -62.3 -46.3 7.8 -23.2 29.6 162 164 A K H X S+ 0 0 98 -4,-2.5 4,-3.8 1,-0.2 5,-0.2 0.889 105.5 58.0 -54.1 -43.1 5.1 -22.5 32.1 163 165 A L H X S+ 0 0 60 -4,-2.1 4,-3.3 2,-0.2 5,-0.4 0.936 107.5 45.7 -57.4 -46.9 4.9 -18.9 30.8 164 166 A V H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.941 114.2 49.3 -58.5 -49.9 4.1 -20.1 27.3 165 167 A N H < S+ 0 0 95 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.939 118.9 39.7 -51.1 -50.8 1.6 -22.5 28.8 166 168 A D H < S+ 0 0 87 -4,-3.8 -2,-0.2 -5,-0.1 -1,-0.2 0.902 128.3 26.2 -68.2 -42.4 0.1 -19.7 30.8 167 169 A K H < S+ 0 0 146 -4,-3.3 2,-0.3 -5,-0.2 -3,-0.2 0.764 112.9 53.3-102.1 -28.3 0.2 -16.8 28.4 168 170 A L < - 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