==== 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 01-SEP-06 2I87 . 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 . 689 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29263.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 473 68.7 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 14.8 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 . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 46 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 31.6 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 0 3 3 0 3 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 1 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 . 1 6 3 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 0 150 0, 0.0 33,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 142.0 23.0 14.9 -14.0 2 4 A E E -a 34 0A 53 31,-2.5 33,-3.1 84,-0.0 2,-0.5 -0.485 360.0-120.0 -85.4 161.8 22.8 13.8 -10.4 3 5 A N E +a 35 0A 4 82,-0.2 84,-2.7 31,-0.2 85,-1.3 -0.953 32.2 179.9-116.5 121.6 25.3 11.0 -9.3 4 6 A I E -ab 36 88A 0 31,-3.0 33,-2.6 -2,-0.5 2,-0.4 -0.910 13.2-162.8-125.9 144.6 24.0 7.6 -7.9 5 7 A C E -ab 37 89A 2 83,-1.8 85,-3.5 -2,-0.3 2,-0.5 -0.996 6.3-158.1-124.8 130.6 25.8 4.5 -6.7 6 8 A I E -ab 38 90A 0 31,-2.1 33,-2.7 -2,-0.4 2,-0.5 -0.963 5.8-161.6-104.1 128.3 24.0 1.2 -6.4 7 9 A V E +ab 39 91A 2 83,-3.0 85,-3.5 -2,-0.5 2,-0.3 -0.944 24.8 155.7-111.1 126.8 25.6 -1.3 -4.0 8 10 A F E +ab 40 92A 0 31,-2.5 33,-2.5 -2,-0.5 2,-0.5 -0.906 32.0 45.2-148.1 169.8 24.5 -4.9 -4.5 9 11 A G E +a 41 0A 0 83,-0.6 85,-0.3 -2,-0.3 33,-0.2 -0.848 60.0 176.4 95.1-122.1 25.6 -8.6 -3.9 10 12 A G - 0 0 1 31,-2.6 2,-0.9 -2,-0.5 35,-0.1 -0.392 51.7 -49.2 109.5 173.9 27.0 -9.1 -0.4 11 13 A K S S+ 0 0 62 -2,-0.1 2,-0.2 33,-0.1 32,-0.1 -0.040 110.4 69.5 -69.9 34.7 28.3 -12.2 1.7 12 14 A S S S- 0 0 47 -2,-0.9 3,-0.5 82,-0.0 32,-0.0 -0.776 90.5-106.3-143.1 177.1 25.2 -14.3 0.8 13 15 A A S S+ 0 0 87 -2,-0.2 3,-0.5 1,-0.2 4,-0.4 0.107 99.5 94.8 -94.6 9.4 23.1 -16.2 -1.6 14 16 A E > + 0 0 64 1,-0.2 4,-2.6 2,-0.1 3,-0.3 0.638 65.1 97.7 -52.9 -21.1 20.9 -13.2 -1.3 15 17 A H H > S+ 0 0 5 -3,-0.5 4,-3.3 1,-0.2 5,-0.2 0.796 72.1 48.5 -40.7 -52.8 23.1 -12.6 -4.4 16 18 A E H > S+ 0 0 145 -3,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.936 117.4 41.6 -67.8 -45.3 20.8 -13.7 -7.3 17 19 A V H > S+ 0 0 94 -4,-0.4 4,-2.5 -3,-0.3 -1,-0.2 0.916 114.8 51.8 -61.2 -46.3 17.9 -11.6 -6.0 18 20 A S H X S+ 0 0 8 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.912 110.9 48.4 -60.0 -41.1 20.2 -8.7 -5.2 19 21 A I H X S+ 0 0 14 -4,-3.3 4,-2.5 2,-0.2 -2,-0.2 0.961 112.4 47.7 -64.8 -49.6 21.6 -8.9 -8.8 20 22 A L H X S+ 0 0 79 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.855 112.1 50.9 -57.3 -36.3 18.2 -9.0 -10.4 21 23 A T H X S+ 0 0 9 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.949 107.7 52.0 -73.1 -43.1 17.1 -6.1 -8.2 22 24 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.950 110.8 49.4 -55.4 -46.0 20.2 -4.1 -9.2 23 25 A Q H X S+ 0 0 28 -4,-2.5 4,-2.6 2,-0.2 34,-0.3 0.934 112.5 46.8 -54.3 -50.9 19.2 -4.8 -12.9 24 26 A N H X S+ 0 0 27 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.956 114.2 46.7 -60.1 -51.2 15.7 -3.7 -12.4 25 27 A V H >< S+ 0 0 0 -4,-3.0 3,-0.6 1,-0.2 4,-0.4 0.934 113.1 49.3 -57.8 -46.9 16.7 -0.5 -10.5 26 28 A L H >< S+ 0 0 0 -4,-2.8 3,-1.7 1,-0.3 -1,-0.2 0.922 110.0 49.6 -61.8 -43.6 19.3 0.4 -13.1 27 29 A N H 3< S+ 0 0 53 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.699 108.2 56.5 -70.2 -18.0 17.0 -0.1 -16.1 28 30 A A T << S+ 0 0 17 -4,-1.2 2,-0.5 -3,-0.6 -1,-0.3 0.493 89.7 90.2 -86.0 -5.9 14.5 2.1 -14.2 29 31 A I S < S- 0 0 6 -3,-1.7 2,-0.6 -4,-0.4 7,-0.1 -0.828 77.5-131.1-101.3 125.9 17.0 5.0 -13.9 30 32 A D >> - 0 0 84 -2,-0.5 3,-1.3 1,-0.1 4,-1.3 -0.675 14.0-156.5 -76.7 111.7 17.0 7.6 -16.7 31 33 A K T 34 S+ 0 0 26 -2,-0.6 -1,-0.1 1,-0.3 5,-0.1 0.438 89.6 63.1 -75.8 -1.8 20.6 8.0 -17.6 32 34 A D T 34 S+ 0 0 137 1,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.594 114.2 37.1 -89.4 -16.7 20.2 11.5 -19.0 33 35 A K T <4 S+ 0 0 88 -3,-1.3 -31,-2.5 1,-0.2 2,-0.4 0.641 122.7 39.4 -97.8 -23.5 19.2 12.5 -15.5 34 36 A Y E < -a 2 0A 4 -4,-1.3 2,-0.5 -33,-0.3 -1,-0.2 -1.000 58.9-149.5-138.2 137.0 21.6 10.3 -13.5 35 37 A H E -a 3 0A 23 -33,-3.1 -31,-3.0 -2,-0.4 2,-0.5 -0.907 33.2-162.0-102.2 123.7 25.2 9.2 -13.7 36 38 A V E -a 4 0A 0 -2,-0.5 17,-2.7 17,-0.4 2,-0.3 -0.972 19.3-179.9-126.2 126.2 25.2 5.8 -12.1 37 39 A D E -a 5 0A 0 -33,-2.6 -31,-2.1 -2,-0.5 2,-0.3 -0.789 15.9-151.4-108.7 156.8 28.1 3.7 -10.7 38 40 A I E -aC 6 50A 3 12,-2.9 12,-2.7 -2,-0.3 2,-0.4 -0.972 6.3-159.1-132.7 152.9 27.6 0.3 -9.2 39 41 A I E -aC 7 49A 3 -33,-2.7 -31,-2.5 -2,-0.3 2,-0.4 -0.993 7.1-160.5-133.6 120.8 29.5 -1.6 -6.6 40 42 A Y E -aC 8 48A 5 8,-2.8 8,-3.1 -2,-0.4 2,-0.6 -0.868 6.1-152.1-103.7 133.3 29.2 -5.3 -6.3 41 43 A I E -aC 9 47A 10 -33,-2.5 -31,-2.6 -2,-0.4 6,-0.2 -0.924 19.3-141.9-106.8 120.3 30.2 -7.0 -3.1 42 44 A T > - 0 0 11 4,-3.0 3,-1.8 -2,-0.6 23,-0.0 -0.277 28.3 -99.3 -78.2 171.7 31.4 -10.5 -3.7 43 45 A N T 3 S+ 0 0 88 1,-0.3 -1,-0.1 2,-0.2 -30,-0.0 0.861 127.3 53.7 -64.7 -35.5 30.6 -13.4 -1.4 44 46 A D T 3 S- 0 0 139 2,-0.1 -1,-0.3 -34,-0.1 -33,-0.1 0.492 126.3-106.9 -75.0 -3.4 34.1 -13.2 0.2 45 47 A G < + 0 0 16 -3,-1.8 2,-0.3 1,-0.3 -2,-0.2 0.683 68.3 150.1 89.9 23.9 33.1 -9.5 0.8 46 48 A D - 0 0 59 -36,-0.1 -4,-3.0 26,-0.0 2,-0.5 -0.673 41.6-133.4 -86.1 142.2 35.3 -7.9 -1.8 47 49 A W E -CD 41 71A 12 24,-0.6 24,-2.5 -2,-0.3 2,-0.4 -0.861 23.1-174.8-102.0 131.7 33.9 -4.7 -3.3 48 50 A R E -CD 40 70A 59 -8,-3.1 -8,-2.8 -2,-0.5 2,-0.3 -0.986 9.1-152.0-133.2 124.7 34.1 -4.3 -7.1 49 51 A K E -CD 39 69A 13 20,-2.3 20,-2.6 -2,-0.4 2,-0.4 -0.729 11.7-171.3-106.4 139.5 33.1 -1.1 -8.9 50 52 A Q E -C 38 0A 25 -12,-2.7 -12,-2.9 -2,-0.3 3,-0.2 -0.989 24.3-138.8-124.8 124.3 31.8 -0.6 -12.3 51 53 A N - 0 0 68 -2,-0.4 -14,-0.2 -14,-0.2 29,-0.0 -0.421 60.0 -2.6 -82.1 141.3 31.6 3.0 -13.5 52 54 A N - 0 0 67 1,-0.2 2,-0.5 -2,-0.1 -15,-0.2 0.832 60.2-155.3 59.2 62.9 29.0 4.9 -15.5 53 55 A I + 0 0 11 -17,-2.7 -17,-0.4 -3,-0.2 -1,-0.2 -0.599 26.2 162.9 -70.7 115.1 26.2 2.5 -16.5 54 56 A T + 0 0 89 -2,-0.5 2,-0.2 2,-0.1 -1,-0.2 0.558 46.8 53.5-114.4 -11.7 24.8 4.2 -19.5 55 57 A A S S- 0 0 62 1,-0.1 2,-0.1 -24,-0.0 0, 0.0 -0.705 93.1 -76.9-122.9 169.8 22.7 1.5 -21.3 56 58 A E - 0 0 102 -2,-0.2 2,-1.3 1,-0.1 3,-0.2 -0.447 38.1-130.8 -61.2 136.1 20.0 -0.9 -20.6 57 59 A I + 0 0 6 -34,-0.3 -30,-0.1 1,-0.2 3,-0.1 -0.769 32.4 175.8 -88.5 90.8 21.2 -4.0 -18.7 58 60 A K + 0 0 153 -2,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.837 67.8 8.3 -71.8 -28.7 19.5 -6.4 -21.0 59 61 A S S > S- 0 0 46 -3,-0.2 3,-2.2 1,-0.1 -1,-0.2 -0.994 74.5-115.6-149.3 159.5 21.0 -9.3 -19.1 60 62 A T G > S+ 0 0 39 -2,-0.3 3,-3.3 1,-0.3 -1,-0.1 0.838 108.2 73.2 -64.5 -34.5 23.0 -9.8 -15.9 61 63 A D G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -4,-0.0 0.632 85.7 67.2 -50.2 -22.2 26.0 -11.0 -17.9 62 64 A E G < S+ 0 0 79 -3,-2.2 2,-0.3 2,-0.0 -1,-0.3 0.520 85.4 87.7 -76.5 -11.1 26.5 -7.3 -18.9 63 65 A L S < S- 0 0 7 -3,-3.3 4,-0.0 -4,-0.2 -44,-0.0 -0.741 74.5-147.7 -82.8 140.7 27.3 -6.6 -15.3 64 66 A H > + 0 0 94 -2,-0.3 3,-2.4 1,-0.2 2,-0.1 0.750 31.2 169.0 -79.5 -30.5 31.0 -7.1 -14.4 65 67 A L G > S+ 0 0 29 1,-0.3 3,-1.5 2,-0.2 -25,-0.3 -0.279 74.0 10.7 55.7-116.9 30.3 -8.3 -10.9 66 68 A E G 3 S+ 0 0 89 1,-0.3 -1,-0.3 -2,-0.1 -17,-0.1 0.657 126.6 66.8 -64.6 -14.5 33.6 -9.7 -9.4 67 69 A N G < S+ 0 0 127 -3,-2.4 -1,-0.3 -19,-0.1 -2,-0.2 0.201 76.0 100.4-100.8 15.8 35.4 -8.2 -12.5 68 70 A G S < S- 0 0 14 -3,-1.5 -18,-0.2 1,-0.2 2,-0.2 -0.217 92.2 -59.8 -81.8-177.5 34.8 -4.6 -11.7 69 71 A E E -D 49 0A 100 -20,-2.6 -20,-2.3 1,-0.1 2,-0.2 -0.493 56.6-106.6 -73.6 138.1 37.7 -2.6 -10.1 70 72 A A E -D 48 0A 72 -2,-0.2 2,-0.5 -22,-0.2 -22,-0.2 -0.368 42.8-159.0 -62.7 123.7 39.0 -3.7 -6.8 71 73 A L E -D 47 0A 22 -24,-2.5 -24,-0.6 -2,-0.2 2,-0.3 -0.930 12.5-156.3-116.6 127.8 37.8 -1.2 -4.3 72 74 A E - 0 0 63 -2,-0.5 2,-0.5 -26,-0.1 348,-0.1 -0.716 36.9-103.8 -82.7 155.7 39.2 -0.5 -0.8 73 75 A I S S+ 0 0 5 -2,-0.3 348,-1.7 346,-0.1 2,-0.3 -0.708 71.2 125.6 -75.5 121.0 36.8 1.1 1.8 74 76 A S S > S- 0 0 4 -2,-0.5 3,-2.3 346,-0.2 4,-0.2 -0.968 80.1 -73.4-164.6 171.9 37.8 4.7 1.9 75 77 A Q G > S+ 0 0 100 -2,-0.3 3,-2.3 1,-0.3 4,-0.2 0.775 116.5 78.5 -45.2 -29.6 36.7 8.3 1.5 76 78 A L G > S+ 0 0 84 1,-0.3 3,-2.5 2,-0.2 -1,-0.3 0.752 71.4 76.2 -55.8 -28.1 36.5 7.5 -2.2 77 79 A L G < S+ 0 0 8 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.717 88.9 61.2 -65.5 -14.3 33.2 5.7 -1.9 78 80 A K G < S+ 0 0 60 -3,-2.3 8,-3.4 -4,-0.2 2,-0.4 0.756 93.0 82.1 -79.8 -14.8 31.7 9.1 -1.6 79 81 A E B < -F 85 0B 86 -3,-2.5 2,-0.1 6,-0.3 -1,-0.0 -0.742 69.5-140.3-102.8 124.1 32.9 10.1 -5.2 80 82 A S > - 0 0 3 4,-3.1 3,-2.3 -2,-0.4 -75,-0.1 -0.423 31.5-110.1 -67.0 154.4 31.3 9.3 -8.5 81 83 A S T 3 S+ 0 0 51 1,-0.3 -1,-0.1 2,-0.1 -30,-0.1 0.649 120.0 67.0 -61.5 -10.9 33.3 8.3 -11.5 82 84 A S T 3 S- 0 0 57 2,-0.3 -1,-0.3 -47,-0.1 -3,-0.0 0.679 119.3-111.9 -79.6 -13.9 32.2 11.7 -12.8 83 85 A G S < S+ 0 0 42 -3,-2.3 -2,-0.1 1,-0.4 -4,-0.0 0.509 85.2 112.2 91.1 7.5 34.3 13.3 -10.1 84 86 A Q S S- 0 0 108 1,-0.1 -4,-3.1 -82,-0.0 -1,-0.4 -0.834 76.5-102.9-105.2 149.8 31.3 14.6 -8.3 85 87 A P B -F 79 0B 73 0, 0.0 -6,-0.3 0, 0.0 -82,-0.2 -0.364 47.2 -94.7 -63.7 152.9 30.2 13.3 -4.9 86 88 A Y - 0 0 7 -8,-3.4 -82,-0.2 1,-0.2 3,-0.1 -0.453 21.4-153.8 -64.6 144.5 27.3 10.9 -5.0 87 89 A D S S- 0 0 33 -84,-2.7 2,-0.3 1,-0.3 -83,-0.2 0.764 81.3 -3.9 -82.8 -31.9 23.9 12.4 -4.3 88 90 A A E -b 4 0A 0 -85,-1.3 -83,-1.8 242,-0.0 2,-0.5 -0.959 57.0-146.6-164.7 144.6 22.8 9.1 -3.0 89 91 A V E -be 5 114A 3 24,-1.5 26,-2.9 -2,-0.3 -83,-0.2 -0.969 16.8-152.1-114.2 131.9 23.9 5.5 -2.6 90 92 A F E -b 6 0A 7 -85,-3.5 -83,-3.0 -2,-0.5 2,-0.7 -0.904 6.3-155.0-108.9 104.7 21.3 2.8 -2.9 91 93 A P E +b 7 0A 12 0, 0.0 -83,-0.2 0, 0.0 -85,-0.1 -0.799 18.3 173.4 -83.5 115.8 22.1 -0.3 -0.9 92 94 A L E +b 8 0A 22 -85,-3.5 -83,-0.6 -2,-0.7 2,-0.3 -0.387 58.5 72.9-111.6 51.2 20.4 -3.4 -2.4 93 95 A L - 0 0 14 -85,-0.2 -83,-0.1 1,-0.0 -86,-0.1 -0.935 69.7-132.5-154.2 161.9 22.1 -5.9 -0.1 94 96 A H - 0 0 46 -85,-0.3 3,-0.2 -2,-0.3 -83,-0.1 0.038 42.7 -74.3 -97.8-159.3 21.7 -6.9 3.7 95 97 A G + 0 0 17 1,-0.2 3,-0.1 3,-0.1 5,-0.1 -0.851 48.3 168.3 -96.9 83.9 24.1 -7.5 6.6 96 98 A P S S+ 0 0 44 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.999 82.4 34.8 -44.2 -66.1 25.5 -10.8 5.5 97 99 A N S S- 0 0 23 -3,-0.2 2,-0.7 2,-0.1 5,-0.1 -0.825 134.9 -3.7 -94.3 124.6 28.1 -10.1 8.3 98 100 A G S S- 0 0 34 -2,-0.5 2,-0.3 -3,-0.1 -3,-0.1 -0.826 105.6 -66.4 102.5-105.3 26.6 -8.2 11.4 99 101 A E > - 0 0 23 -2,-0.7 3,-1.6 352,-0.1 4,-0.3 -0.933 62.0 -66.7-159.7 179.1 23.0 -7.2 11.0 100 102 A D T 3 S+ 0 0 7 -2,-0.3 -6,-0.1 22,-0.2 26,-0.0 -0.336 121.2 53.8 -62.6 159.4 21.2 -4.9 8.9 101 103 A G T 3> S+ 0 0 0 16,-0.1 4,-1.6 21,-0.1 -1,-0.2 0.122 83.0 95.7 95.1 -17.4 22.3 -1.5 10.0 102 104 A T H <> S+ 0 0 3 -3,-1.6 4,-2.2 2,-0.2 353,-0.2 0.954 84.5 42.8 -76.9 -44.0 26.0 -2.4 9.4 103 105 A I H > S+ 0 0 5 -4,-0.3 4,-2.7 1,-0.3 -1,-0.2 0.888 111.6 56.9 -67.2 -35.3 26.5 -1.0 5.9 104 106 A Q H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.881 105.1 52.8 -56.7 -41.4 24.5 2.1 6.9 105 107 A G H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.948 107.2 50.4 -60.0 -43.6 27.1 2.5 9.7 106 108 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.954 111.2 49.2 -55.8 -50.2 29.9 2.4 7.1 107 109 A F H X>S+ 0 0 4 -4,-2.7 5,-2.8 1,-0.2 4,-0.7 0.917 111.0 49.8 -59.6 -40.8 28.1 5.0 5.0 108 110 A E H ><5S+ 0 0 28 -4,-2.6 3,-0.7 3,-0.2 -1,-0.2 0.929 108.5 52.5 -65.0 -41.3 27.6 7.3 8.1 109 111 A V H 3<5S+ 0 0 23 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.927 116.6 39.4 -60.0 -43.1 31.3 7.0 9.0 110 112 A L H 3<5S- 0 0 12 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.409 112.2-121.4 -86.7 -5.6 32.3 8.0 5.5 111 113 A D T <<5 + 0 0 43 -3,-0.7 -3,-0.2 -4,-0.7 -4,-0.1 0.902 54.3 160.6 66.1 48.1 29.5 10.6 5.3 112 114 A V < - 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0 0 3 -4,-1.7 2,-0.5 -5,-0.4 4,-0.1 -0.807 66.3-134.0-117.6 154.4 4.5 15.4 34.6 515 171 B N - 0 0 114 -2,-0.3 44,-0.6 2,-0.2 -4,-0.1 -0.921 43.5 -84.0-104.7 133.0 5.4 17.8 37.4 516 172 B Y S S+ 0 0 63 -2,-0.5 19,-0.2 42,-0.1 2,-0.1 -0.438 100.9 64.7 -64.9 152.7 7.5 20.8 36.7 517 173 B P S S+ 0 0 56 0, 0.0 42,-2.6 0, 0.0 2,-0.3 0.553 72.9 166.8 -69.6 152.9 10.3 21.2 36.5 518 174 B V E -TU 534 558F 0 16,-2.6 16,-3.4 40,-0.2 2,-0.4 -0.881 29.6-129.4-127.2 161.5 10.8 19.1 33.5 519 175 B F E -TU 533 557F 61 38,-2.6 38,-3.0 -2,-0.3 2,-0.5 -0.959 7.8-149.9-113.1 136.3 13.7 18.7 31.2 520 176 B V E +TU 532 556F 0 12,-2.4 12,-2.1 -2,-0.4 36,-0.2 -0.904 25.0 179.8 -98.3 132.0 13.4 18.8 27.4 521 177 B K E - U 0 555F 38 34,-2.2 34,-2.6 -2,-0.5 10,-0.1 -0.983 32.7-121.0-145.2 112.6 16.1 16.6 25.9 522 178 B P E - U 0 554F 9 0, 0.0 3,-0.5 0, 0.0 32,-0.3 -0.289 27.6-135.5 -40.9 138.2 16.8 15.9 22.2 523 179 B A S S+ 0 0 0 30,-3.4 -49,-3.1 1,-0.2 31,-0.1 0.840 90.6 47.5 -70.2 -31.8 16.4 12.1 21.9 524 180 B N S S+ 0 0 25 29,-0.4 2,-0.2 -51,-0.2 -1,-0.2 -0.130 92.8 71.1-119.2 27.8 19.5 11.6 19.7 525 181 B L - 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0 0 37 -5,-2.4 -1,-0.3 -8,-0.1 -2,-0.2 -0.932 51.9-144.0-112.8 107.6 39.7 -6.0 38.8 663 329 B S > - 0 0 42 -2,-0.7 4,-2.6 -3,-0.1 5,-0.2 -0.202 22.8-107.1 -68.6 162.1 42.6 -3.8 38.0 664 330 B Y H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.933 121.4 48.0 -60.9 -47.1 42.6 -1.4 35.0 665 331 B P H > S+ 0 0 51 0, 0.0 4,-2.3 0, 0.0 -288,-0.3 0.927 113.4 49.6 -57.2 -36.5 45.1 -3.6 33.0 666 332 B E H > S+ 0 0 98 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.877 108.4 53.2 -71.3 -38.2 43.0 -6.6 33.8 667 333 B L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.926 108.7 47.9 -59.1 -49.6 39.8 -4.8 32.7 668 334 B I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.949 113.2 49.5 -56.9 -48.6 41.3 -3.9 29.3 669 335 B T H X S+ 0 0 27 -4,-2.3 4,-3.0 -5,-0.3 5,-0.2 0.967 110.9 49.9 -54.4 -45.3 42.4 -7.6 28.9 670 336 B K H X S+ 0 0 93 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.930 110.1 50.1 -64.5 -43.7 38.9 -8.8 29.9 671 337 B L H X S+ 0 0 1 -4,-2.9 4,-2.0 1,-0.2 -209,-0.3 0.901 111.1 49.6 -57.7 -39.6 37.3 -6.5 27.4 672 338 B I H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.905 109.7 49.0 -67.0 -41.1 39.6 -7.7 24.7 673 339 B E H X S+ 0 0 49 -4,-3.0 4,-3.1 -5,-0.2 -1,-0.2 0.921 110.2 52.9 -71.6 -35.4 39.0 -11.3 25.4 674 340 B L H X S+ 0 0 12 -4,-2.3 4,-2.8 -5,-0.2 -1,-0.2 0.868 108.1 50.7 -56.7 -48.4 35.2 -10.6 25.3 675 341 B A H X S+ 0 0 4 -4,-2.0 4,-2.2 2,-0.2 -215,-0.3 0.920 111.8 48.3 -54.1 -49.2 35.5 -9.0 21.9 676 342 B K H X S+ 0 0 34 -4,-2.2 4,-3.0 2,-0.2 -2,-0.2 0.942 112.9 47.3 -58.0 -48.6 37.4 -12.1 20.8 677 343 B E H X S+ 0 0 82 -4,-3.1 4,-2.9 1,-0.2 -2,-0.2 0.902 112.4 49.2 -59.3 -49.4 34.7 -14.4 22.2 678 344 B R H X S+ 0 0 61 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.910 114.2 44.0 -57.6 -44.5 31.9 -12.4 20.6 679 345 B H H X S+ 0 0 26 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.916 113.8 51.4 -72.0 -38.7 33.5 -12.3 17.2 680 346 B Q H X S+ 0 0 74 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.945 111.6 47.8 -57.1 -47.9 34.4 -16.1 17.5 681 347 B D H X S+ 0 0 78 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.855 108.7 54.1 -63.1 -41.3 30.8 -16.9 18.5 682 348 B K H X S+ 0 0 61 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.973 112.5 43.8 -52.0 -55.9 29.4 -14.8 15.5 683 349 B Q H X S+ 0 0 86 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.884 111.7 53.2 -66.0 -37.1 31.6 -16.7 13.1 684 350 B K H X S+ 0 0 115 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.918 109.2 47.8 -65.8 -41.3 30.8 -20.1 14.7 685 351 B N H X S+ 0 0 44 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.800 108.2 57.4 -66.4 -28.8 27.1 -19.6 14.4 686 352 B K H X S+ 0 0 108 -4,-1.7 4,-3.6 -5,-0.2 5,-0.3 0.944 105.8 49.3 -61.6 -52.1 27.7 -18.5 10.8 687 353 B Y H X S+ 0 0 146 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.923 112.1 47.6 -52.1 -47.6 29.3 -21.9 10.2 688 354 B K H X S+ 0 0 82 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.913 115.0 45.9 -65.8 -41.8 26.3 -23.7 11.7 689 355 B I H X S+ 0 0 20 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.970 113.6 47.8 -61.8 -53.3 23.9 -21.7 9.7 690 356 B D H X S+ 0 0 57 -4,-3.6 4,-1.8 1,-0.2 -2,-0.2 0.902 112.5 51.4 -46.1 -45.6 25.9 -22.1 6.5 691 357 B R H < S+ 0 0 179 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.897 107.6 51.9 -65.5 -41.2 26.0 -25.8 7.3 692 358 B S H < S+ 0 0 59 -4,-2.3 -2,-0.2 2,-0.3 -1,-0.2 0.944 105.3 54.3 -57.7 -52.6 22.2 -25.8 7.8 693 359 B H H < 0 0 124 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.828 360.0 360.0 -52.1 -38.5 21.6 -24.2 4.4 694 360 B H < 0 0 195 -4,-1.8 -2,-0.3 -5,-0.3 -1,-0.2 0.820 360.0 360.0 -83.8 360.0 23.7 -27.0 3.1