==== 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 LYASE 01-SEP-06 2I8C . COMPND 2 MOLECULE: D-ALANINE-D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR S.LIU,J.S.CHANG,J.T.HERBERG,M.HORNG,P.K.TOMICH,A.H.LIN,K.R.M . 692 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30448.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 470 67.9 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 . 102 14.7 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 . 5 0.7 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 . 47 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 211 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.3 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 3 1 3 1 0 4 1 1 1 0 0 2 1 0 0 0 0 0 0 0 0 1 1 0 0 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 . 1 7 3 0 5 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 0 164 0, 0.0 33,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 137.8 22.7 15.9 -13.8 2 4 A E E -a 34 0A 54 31,-2.7 33,-4.5 84,-0.0 2,-0.6 -0.597 360.0-123.8-105.1 160.5 23.0 13.9 -10.5 3 5 A N E +a 35 0A 8 82,-0.3 84,-2.9 31,-0.2 85,-1.3 -0.886 30.0 172.3-113.2 124.1 25.3 11.2 -9.2 4 6 A I E -ab 36 88A 0 31,-3.4 33,-2.4 -2,-0.6 2,-0.4 -0.875 15.2-163.6-127.9 152.3 24.1 7.9 -7.9 5 7 A C E -ab 37 89A 1 83,-1.3 85,-3.0 -2,-0.3 2,-0.6 -0.997 7.9-154.9-137.7 134.4 25.7 4.7 -6.8 6 8 A I E -ab 38 90A 0 31,-1.7 33,-2.3 -2,-0.4 2,-0.5 -0.967 9.4-158.9-114.1 123.2 23.9 1.4 -6.3 7 9 A V E +ab 39 91A 1 83,-2.4 85,-3.1 -2,-0.6 2,-0.3 -0.900 26.4 153.6-101.8 130.7 25.6 -0.9 -4.0 8 10 A F E +ab 40 92A 2 31,-2.8 33,-2.7 -2,-0.5 2,-0.5 -0.910 23.7 54.5-152.9 176.2 24.6 -4.6 -4.3 9 11 A G E -a 41 0A 1 83,-0.6 33,-0.2 -2,-0.3 3,-0.2 -0.888 55.3-172.9 101.2-122.2 25.5 -8.2 -3.9 10 12 A G - 0 0 7 31,-2.7 5,-0.1 -2,-0.5 34,-0.1 -0.165 43.7 -76.3 111.1 157.8 26.5 -9.3 -0.5 11 13 A K S S+ 0 0 67 -2,-0.1 -1,-0.1 33,-0.1 4,-0.1 0.719 100.2 91.1 -55.9 -28.3 27.9 -12.3 1.4 12 14 A S S S- 0 0 49 -3,-0.2 3,-0.1 1,-0.1 85,-0.0 0.167 84.3-121.4 -62.2 176.3 24.5 -14.0 1.3 13 15 A A S > S+ 0 0 96 1,-0.1 3,-0.8 2,-0.1 4,-0.2 0.338 107.5 82.8 -99.9 -4.5 22.8 -16.5 -1.2 14 16 A E T 3> + 0 0 82 1,-0.2 4,-2.0 2,-0.1 -5,-0.2 0.142 66.1 108.3 -66.0 9.5 20.1 -13.8 -1.4 15 17 A H H 3> + 0 0 14 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.826 68.6 50.1 -49.4 -45.9 22.9 -12.7 -3.8 16 18 A E H <> S+ 0 0 135 -3,-0.8 4,-1.6 2,-0.2 -1,-0.2 0.771 108.3 50.1 -79.7 -28.0 21.0 -13.4 -7.0 17 19 A V H > S+ 0 0 79 2,-0.2 4,-2.6 -4,-0.2 5,-0.3 0.931 108.5 55.5 -70.1 -45.1 17.8 -11.5 -5.9 18 20 A S H X S+ 0 0 9 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.872 107.8 48.3 -51.5 -41.1 20.2 -8.6 -5.1 19 21 A I H X S+ 0 0 3 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.873 111.0 51.1 -65.4 -38.7 21.6 -8.8 -8.8 20 22 A L H X S+ 0 0 81 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.898 110.6 47.9 -65.6 -42.6 18.0 -8.9 -10.2 21 23 A T H X S+ 0 0 10 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.925 108.4 54.6 -66.7 -43.0 17.0 -5.9 -8.2 22 24 A A H X S+ 0 0 2 -4,-1.9 4,-2.6 -5,-0.3 -2,-0.2 0.939 109.5 48.6 -55.3 -48.8 20.1 -4.1 -9.3 23 25 A Q H X S+ 0 0 34 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.945 113.0 45.8 -53.0 -57.2 19.1 -4.8 -12.9 24 26 A N H X S+ 0 0 30 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.925 114.8 48.8 -51.1 -46.3 15.5 -3.5 -12.5 25 27 A V H < S+ 0 0 0 -4,-3.2 3,-0.2 1,-0.2 -1,-0.2 0.858 110.8 49.3 -70.4 -37.4 16.7 -0.4 -10.6 26 28 A L H >< S+ 0 0 2 -4,-2.6 3,-1.2 -5,-0.3 -1,-0.2 0.899 110.6 49.5 -66.0 -43.2 19.4 0.4 -13.2 27 29 A N H 3< S+ 0 0 52 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.661 107.8 54.7 -75.8 -12.7 17.0 0.1 -16.1 28 30 A A T 3< S+ 0 0 19 -4,-1.0 2,-0.5 -3,-0.2 -1,-0.3 0.340 88.0 96.3-101.5 7.4 14.4 2.3 -14.4 29 31 A I S < S- 0 0 9 -3,-1.2 2,-1.0 -4,-0.1 7,-0.1 -0.839 78.9-126.1 -94.4 129.5 16.8 5.2 -13.9 30 32 A D >> - 0 0 76 -2,-0.5 3,-2.1 1,-0.2 4,-1.5 -0.623 18.0-161.4 -80.5 104.9 16.8 8.0 -16.5 31 33 A K T 34 S+ 0 0 33 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.594 86.6 66.8 -65.8 -10.3 20.4 8.2 -17.5 32 34 A D T 34 S+ 0 0 139 1,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.743 113.2 31.4 -81.3 -18.9 19.8 11.6 -18.9 33 35 A K T <4 S+ 0 0 98 -3,-2.1 -31,-2.7 1,-0.2 2,-0.4 0.605 120.3 51.1-109.3 -15.8 19.2 12.9 -15.4 34 36 A Y E < -a 2 0A 5 -4,-1.5 2,-0.6 -33,-0.2 -31,-0.2 -0.989 59.2-151.2-131.8 132.4 21.5 10.6 -13.3 35 37 A H E -a 3 0A 26 -33,-4.5 -31,-3.4 -2,-0.4 2,-0.5 -0.891 31.7-163.4 -93.8 120.2 25.1 9.5 -13.5 36 38 A V E +aC 4 53A 0 -2,-0.6 17,-2.7 17,-0.5 2,-0.3 -0.954 20.5 175.3-115.8 124.9 25.2 6.1 -12.1 37 39 A D E -a 5 0A 0 -33,-2.4 -31,-1.7 -2,-0.5 2,-0.3 -0.819 17.8-152.0-106.2 159.7 28.1 3.9 -10.8 38 40 A I E -aC 6 50A 6 12,-2.4 12,-2.2 -2,-0.3 2,-0.4 -0.941 7.4-158.2-132.0 152.0 27.6 0.6 -9.1 39 41 A I E -aC 7 49A 3 -33,-2.3 -31,-2.8 -2,-0.3 2,-0.4 -1.000 9.5-157.0-128.1 131.5 29.6 -1.4 -6.5 40 42 A Y E -aC 8 48A 12 8,-3.2 8,-3.3 -2,-0.4 2,-0.6 -0.902 5.4-149.6-110.9 135.5 29.2 -5.2 -6.2 41 43 A I E -aC 9 47A 14 -33,-2.7 -31,-2.7 -2,-0.4 6,-0.2 -0.936 19.8-136.7-106.7 117.7 30.0 -7.0 -3.0 42 44 A T > - 0 0 11 4,-2.8 3,-1.4 -2,-0.6 -32,-0.0 -0.155 23.0-109.4 -67.5 164.0 31.3 -10.5 -3.5 43 45 A N T 3 S+ 0 0 80 1,-0.3 -1,-0.1 2,-0.1 -32,-0.0 0.906 125.9 52.5 -49.6 -47.6 30.3 -13.6 -1.4 44 46 A D T 3 S- 0 0 137 -34,-0.1 -1,-0.3 1,-0.1 -33,-0.1 0.386 127.6-105.9 -74.4 -2.3 33.8 -13.5 0.0 45 47 A G < + 0 0 20 -3,-1.4 2,-0.1 1,-0.2 -2,-0.1 0.560 69.2 144.1 90.4 14.6 33.1 -9.8 0.9 46 48 A D - 0 0 62 -36,-0.1 -4,-2.8 26,-0.0 2,-0.5 -0.464 43.1-131.5 -84.3 157.3 35.2 -7.9 -1.8 47 49 A W E -C 41 0A 17 24,-0.4 24,-2.0 -6,-0.2 2,-0.4 -0.941 22.4-176.0-114.5 123.1 34.0 -4.6 -3.3 48 50 A R E -CD 40 70A 58 -8,-3.3 -8,-3.2 -2,-0.5 2,-0.4 -0.981 8.7-155.1-124.1 130.1 34.0 -4.2 -7.0 49 51 A K E -CD 39 69A 18 20,-1.8 20,-2.9 -2,-0.4 2,-0.4 -0.852 8.8-172.1-107.0 133.8 33.1 -1.0 -8.8 50 52 A Q E -C 38 0A 32 -12,-2.2 -12,-2.4 -2,-0.4 2,-0.2 -0.996 24.9-133.6-115.4 133.8 31.9 -0.5 -12.4 51 53 A N E - 0 0 60 -2,-0.4 -14,-0.2 -14,-0.2 29,-0.0 -0.565 57.6 -6.1 -95.8 148.3 31.6 3.1 -13.6 52 54 A N E - 0 0 71 -2,-0.2 2,-0.5 1,-0.2 -15,-0.2 0.866 58.3-153.0 48.7 75.3 29.0 5.1 -15.5 53 55 A I E +C 36 0A 7 -17,-2.7 -17,-0.5 -3,-0.2 -1,-0.2 -0.681 33.0 150.5 -73.8 122.4 26.1 2.9 -16.5 54 56 A T + 0 0 94 -2,-0.5 -1,-0.2 2,-0.1 2,-0.2 0.574 48.6 70.9-125.0 -27.9 24.6 4.4 -19.6 55 57 A A S S- 0 0 63 1,-0.1 2,-0.1 -24,-0.0 0, 0.0 -0.522 90.0 -99.5 -81.5 158.5 23.1 1.6 -21.7 56 58 A E - 0 0 118 -2,-0.2 2,-0.6 -29,-0.0 -1,-0.1 -0.413 37.9-123.1 -57.7 154.2 20.1 -0.5 -20.7 57 59 A I + 0 0 11 -34,-0.2 -30,-0.1 1,-0.1 3,-0.1 -0.902 31.1 175.3-113.9 103.7 21.0 -3.8 -19.0 58 60 A K - 0 0 146 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.705 65.4 -13.6 -85.7 -20.1 19.5 -6.9 -20.9 59 61 A S S > S- 0 0 53 1,-0.0 3,-1.0 -36,-0.0 4,-0.2 -0.992 72.4 -84.6-167.5-178.2 21.3 -9.5 -18.7 60 62 A T G > S+ 0 0 62 -2,-0.3 3,-1.0 1,-0.3 -1,-0.0 0.652 110.5 68.5 -67.0 -25.0 23.9 -10.5 -16.1 61 63 A D G 3 S+ 0 0 151 1,-0.2 -1,-0.3 4,-0.0 0, 0.0 0.939 94.8 61.0 -56.1 -40.0 26.8 -11.0 -18.6 62 64 A E G < S+ 0 0 74 -3,-1.0 2,-0.4 2,-0.1 -1,-0.2 0.647 89.3 82.1 -68.6 -14.0 26.7 -7.2 -19.0 63 65 A L < - 0 0 7 -3,-1.0 3,-0.1 -4,-0.2 4,-0.1 -0.797 69.5-154.6 -86.9 131.2 27.4 -6.7 -15.3 64 66 A H > + 0 0 103 -2,-0.4 3,-2.0 1,-0.2 2,-0.3 0.823 33.1 164.9 -72.7 -33.4 31.2 -7.0 -14.6 65 67 A L G > + 0 0 34 1,-0.3 3,-0.6 2,-0.1 -25,-0.3 -0.347 68.5 15.0 56.4-108.8 30.4 -8.1 -11.0 66 68 A E G 3 S+ 0 0 109 -2,-0.3 2,-0.3 1,-0.3 -1,-0.3 0.712 123.5 65.4 -69.1 -20.8 33.5 -9.6 -9.4 67 69 A N G < S+ 0 0 129 -3,-2.0 -1,-0.3 -19,-0.1 -2,-0.1 -0.330 76.1 107.1-104.4 48.0 35.7 -8.1 -12.2 68 70 A G S < S- 0 0 22 -3,-0.6 2,-0.4 -2,-0.3 -18,-0.2 -0.284 90.0 -53.2 -96.8-165.3 35.2 -4.4 -11.5 69 71 A E E -D 49 0A 121 -20,-2.9 -20,-1.8 -2,-0.1 2,-0.3 -0.626 59.2-117.7 -71.5 122.6 37.9 -2.1 -10.0 70 72 A A E -D 48 0A 72 -2,-0.4 2,-0.5 -22,-0.2 -22,-0.2 -0.538 43.2-155.0 -58.3 124.0 39.1 -3.8 -6.8 71 73 A L - 0 0 28 -24,-2.0 2,-0.5 -2,-0.3 -24,-0.4 -0.938 13.6-142.4-116.1 128.8 37.9 -1.0 -4.5 72 74 A E - 0 0 67 -2,-0.5 2,-0.4 -26,-0.1 4,-0.1 -0.814 31.4-113.6 -83.4 129.4 39.4 -0.2 -1.1 73 75 A I S S+ 0 0 4 -2,-0.5 348,-1.6 346,-0.1 2,-0.3 -0.543 70.5 118.4 -60.5 120.2 36.7 0.9 1.4 74 76 A S S > S- 0 0 4 -2,-0.4 3,-1.9 346,-0.2 4,-0.2 -0.938 83.4 -61.1-169.6 176.5 37.7 4.5 1.9 75 77 A Q G > S+ 0 0 89 -2,-0.3 3,-2.1 1,-0.3 4,-0.4 0.813 119.7 73.4 -45.8 -31.9 36.9 8.2 1.6 76 78 A L G > S+ 0 0 91 1,-0.3 3,-0.7 2,-0.2 -1,-0.3 0.672 74.7 74.6 -67.2 -20.7 36.6 7.5 -2.2 77 79 A L G < S+ 0 0 12 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.592 94.0 57.2 -66.6 -14.4 33.3 5.6 -1.9 78 80 A K G < S+ 0 0 87 -3,-2.1 8,-2.6 -4,-0.2 2,-0.4 0.806 95.6 82.2 -78.2 -35.3 32.0 9.1 -1.4 79 81 A E B < -F 85 0B 89 -3,-0.7 2,-0.2 -4,-0.4 5,-0.1 -0.603 68.8-149.2 -82.8 124.6 33.5 10.1 -4.9 80 82 A S > - 0 0 4 4,-2.7 3,-1.9 -2,-0.4 -75,-0.1 -0.533 27.0-113.2 -82.7 155.9 31.6 9.4 -8.1 81 83 A S T 3 S+ 0 0 48 1,-0.3 -1,-0.1 -2,-0.2 -30,-0.1 0.588 113.7 69.2 -69.0 -13.9 33.4 8.7 -11.4 82 84 A S T 3 S- 0 0 52 2,-0.2 -1,-0.3 -47,-0.1 -3,-0.0 0.728 122.3-105.9 -63.9 -22.3 32.0 12.0 -12.9 83 85 A G S < S+ 0 0 44 -3,-1.9 -2,-0.2 1,-0.4 -4,-0.0 0.224 87.6 108.5 109.9 -8.0 34.5 13.6 -10.4 84 86 A Q S S- 0 0 117 1,-0.1 -4,-2.7 -5,-0.1 -1,-0.4 -0.671 77.5 -95.5-108.0 151.7 31.6 14.7 -8.1 85 87 A P B -F 79 0B 79 0, 0.0 -82,-0.3 0, 0.0 -6,-0.2 -0.315 50.8-101.9 -55.5 141.6 30.4 13.6 -4.6 86 88 A Y - 0 0 7 -8,-2.6 -82,-0.2 1,-0.2 3,-0.1 -0.495 22.5-154.3 -62.4 136.0 27.6 11.1 -4.8 87 89 A D S S- 0 0 48 -84,-2.9 2,-0.3 1,-0.3 -83,-0.2 0.695 79.3 -1.1 -82.0 -24.8 24.2 12.8 -4.2 88 90 A A E -b 4 0A 0 -85,-1.3 -83,-1.3 241,-0.0 2,-0.4 -0.926 58.6-151.7-161.7 144.8 22.9 9.4 -3.0 89 91 A V E -be 5 114A 4 24,-1.8 26,-2.3 -2,-0.3 -83,-0.2 -0.965 15.4-151.3-117.6 138.6 24.0 5.8 -2.5 90 92 A F E -b 6 0A 10 -85,-3.0 -83,-2.4 -2,-0.4 2,-0.8 -0.917 4.0-155.0-119.3 100.0 21.4 3.1 -2.8 91 93 A P E +b 7 0A 11 0, 0.0 2,-0.5 0, 0.0 -83,-0.2 -0.712 18.0 172.3 -81.3 107.3 22.1 -0.1 -0.7 92 94 A L E +b 8 0A 16 -85,-3.1 -83,-0.6 -2,-0.8 -70,-0.2 -0.605 45.4 101.7-112.5 65.1 20.3 -3.0 -2.3 93 95 A L - 0 0 8 -2,-0.5 -1,-0.1 1,-0.3 -78,-0.1 -0.476 69.6-136.2-153.9 74.8 21.7 -5.9 -0.3 94 96 A H S S- 0 0 61 1,-0.2 -1,-0.3 -80,-0.1 -84,-0.0 0.457 70.6 -16.5 -3.0-113.1 19.2 -6.9 2.4 95 97 A G S S- 0 0 27 1,-0.1 5,-0.3 5,-0.1 -1,-0.2 -0.487 84.8-155.6-107.8 65.1 20.5 -7.6 6.0 96 98 A P - 0 0 40 0, 0.0 2,-0.4 0, 0.0 4,-0.2 0.709 37.1 -44.5 -29.7-147.6 24.4 -7.9 5.3 97 99 A N S S+ 0 0 35 2,-0.2 2,-0.9 1,-0.1 361,-0.1 -0.848 130.1 9.6 -91.9 133.6 27.1 -9.8 7.3 98 100 A G S S- 0 0 44 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.1 -0.729 131.3 -49.0 92.1 -76.6 26.7 -9.1 11.0 99 101 A E > - 0 0 26 -2,-0.9 3,-1.3 353,-0.1 4,-0.4 -0.958 61.7 -77.4-175.8 158.4 23.3 -7.4 10.7 100 102 A D T 3 S+ 0 0 2 -5,-0.3 26,-0.1 -2,-0.3 -5,-0.1 -0.501 114.0 53.1 -64.1 149.1 21.4 -4.8 8.9 101 103 A G T 3> S+ 0 0 0 -2,-0.2 4,-1.8 21,-0.1 -1,-0.2 -0.112 87.4 90.8 107.7 -32.3 22.5 -1.4 10.3 102 104 A T H <> S+ 0 0 0 -3,-1.3 4,-1.8 2,-0.2 354,-0.1 0.954 86.3 42.0 -65.6 -51.4 26.1 -2.3 9.6 103 105 A I H > S+ 0 0 4 -4,-0.4 4,-2.1 1,-0.3 -1,-0.2 0.916 111.2 57.6 -66.8 -40.2 26.5 -0.9 6.2 104 106 A Q H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.881 104.8 52.8 -55.0 -37.0 24.5 2.2 7.1 105 107 A G H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.926 105.5 53.2 -61.9 -40.7 27.1 2.7 9.8 106 108 A L H X S+ 0 0 1 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.931 110.8 47.2 -55.8 -46.3 29.9 2.5 7.3 107 109 A F H X>S+ 0 0 8 -4,-2.1 5,-2.4 2,-0.2 4,-1.1 0.883 110.2 52.2 -66.3 -41.9 28.1 5.2 5.2 108 110 A E H ><5S+ 0 0 8 -4,-2.4 3,-1.2 2,-0.2 -2,-0.2 0.975 110.5 47.5 -61.1 -55.0 27.6 7.4 8.3 109 111 A V H 3<5S+ 0 0 31 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.883 116.5 44.6 -47.9 -44.3 31.3 7.2 9.3 110 112 A L H 3<5S- 0 0 5 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.564 110.1-125.5 -82.2 -8.3 32.2 8.0 5.7 111 113 A D T <<5 + 0 0 38 -3,-1.2 -3,-0.2 -4,-1.1 -2,-0.1 0.850 55.0 153.9 73.2 31.3 29.6 10.8 5.5 112 114 A V < - 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