==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 28-MAY-10 3N8D . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR F.A.SAUL,A.HAOUZ,D.MEZIANE-CHERIF . 663 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28974.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 453 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 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 0.2 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 . 42 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 208 31.4 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 1 1 2 2 2 1 0 3 1 0 2 0 0 2 2 0 0 1 0 0 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 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 0 PARALLEL BRIDGES PER LADDER . 0 4 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 2 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 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 2 A T 0 0 156 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -49.2 21.0 -26.1 -14.9 2 3 A K - 0 0 87 1,-0.1 33,-0.2 30,-0.1 2,-0.2 -0.531 360.0-112.5 -78.2 151.1 19.1 -25.6 -11.6 3 4 A E E -a 35 0A 48 31,-2.4 33,-2.8 -2,-0.2 2,-0.6 -0.600 30.6-117.6 -82.7 150.1 19.3 -22.3 -9.7 4 5 A N E +a 36 0A 5 79,-0.2 81,-2.7 -2,-0.2 82,-1.6 -0.814 35.4 178.1 -99.4 120.4 21.1 -22.1 -6.4 5 6 A I E -ab 37 86A 0 31,-2.7 33,-2.2 -2,-0.6 2,-0.4 -0.946 14.1-160.8-126.7 137.3 19.1 -21.2 -3.3 6 7 A C E -ab 38 87A 0 80,-2.2 82,-3.1 -2,-0.4 2,-0.5 -0.986 6.5-155.0-117.6 128.7 20.0 -21.0 0.4 7 8 A I E -ab 39 88A 0 31,-1.9 33,-3.0 -2,-0.4 2,-0.5 -0.898 10.0-165.0 -99.7 126.9 17.5 -21.0 3.2 8 9 A V E +ab 40 89A 0 80,-2.8 82,-3.3 -2,-0.5 2,-0.2 -0.958 23.3 148.2-113.9 126.8 18.7 -19.3 6.5 9 10 A F E +a 41 0A 0 31,-2.3 33,-2.8 -2,-0.5 2,-0.5 -0.865 25.9 58.1-151.9 180.0 16.7 -20.0 9.7 10 11 A G E +a 42 0A 3 80,-0.4 33,-0.2 6,-0.3 3,-0.2 -0.877 56.2 177.9 93.7-126.6 16.8 -20.4 13.5 11 12 A G - 0 0 3 31,-2.4 5,-0.1 -2,-0.5 35,-0.1 -0.057 48.2 -84.7 107.0 158.1 18.1 -17.2 15.3 12 13 A K S S+ 0 0 50 33,-0.1 -1,-0.1 34,-0.1 32,-0.1 0.374 94.1 107.8 -76.3 2.7 18.7 -16.0 18.8 13 14 A S S > S- 0 0 24 -3,-0.2 3,-0.7 1,-0.1 652,-0.0 -0.215 82.5-118.6 -76.3 167.7 15.0 -14.9 18.9 14 15 A A T > S+ 0 0 70 1,-0.2 3,-0.5 2,-0.1 4,-0.1 0.717 111.4 69.3 -77.1 -23.8 12.2 -16.5 20.9 15 16 A E T 3> + 0 0 98 1,-0.2 4,-2.5 2,-0.1 3,-0.4 0.142 65.5 120.7 -80.9 18.3 10.4 -17.2 17.6 16 17 A H H <> S+ 0 0 4 -3,-0.7 4,-2.5 1,-0.2 -6,-0.3 0.905 72.2 47.4 -44.8 -55.0 13.2 -19.8 16.9 17 18 A E H <> S+ 0 0 96 -3,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.798 110.0 52.2 -66.8 -31.2 10.9 -22.7 16.6 18 19 A V H > S+ 0 0 72 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.909 109.7 51.3 -69.9 -40.7 8.5 -20.8 14.3 19 20 A S H X S+ 0 0 8 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.961 109.3 48.5 -54.4 -54.6 11.5 -20.0 12.1 20 21 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.870 112.9 49.7 -55.6 -41.3 12.5 -23.7 11.9 21 22 A L H X S+ 0 0 68 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.868 108.4 51.0 -66.7 -41.7 8.9 -24.6 11.1 22 23 A T H X S+ 0 0 13 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.926 110.5 50.9 -59.2 -44.5 8.7 -21.9 8.3 23 24 A A H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 5,-0.3 0.927 107.4 53.1 -59.6 -44.5 11.9 -23.4 7.0 24 25 A Q H X S+ 0 0 31 -4,-2.3 4,-2.4 1,-0.2 34,-0.3 0.961 111.8 45.2 -57.2 -51.6 10.3 -26.8 7.1 25 26 A N H X S+ 0 0 32 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.864 115.5 46.4 -57.8 -41.3 7.3 -25.6 5.1 26 27 A V H X S+ 0 0 0 -4,-2.7 4,-1.5 2,-0.2 3,-0.2 0.918 112.5 49.3 -72.1 -42.7 9.4 -23.7 2.5 27 28 A L H >< S+ 0 0 0 -4,-3.0 3,-0.6 1,-0.2 -2,-0.2 0.958 114.5 45.2 -57.8 -51.5 11.9 -26.6 2.0 28 29 A N H 3< S+ 0 0 55 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.670 115.7 48.4 -68.1 -17.7 9.0 -29.0 1.5 29 30 A A H 3< S+ 0 0 20 -4,-0.9 -1,-0.2 -3,-0.2 -2,-0.2 0.625 88.6 109.7 -92.7 -16.4 7.3 -26.5 -0.8 30 31 A I S << S- 0 0 9 -4,-1.5 2,-1.0 -3,-0.6 281,-0.1 -0.421 76.5-118.7 -74.6 135.0 10.3 -25.8 -2.9 31 32 A D >> - 0 0 64 279,-0.2 4,-2.0 -2,-0.2 3,-0.8 -0.518 27.0-169.2 -66.9 95.4 10.5 -27.1 -6.5 32 33 A K T 34 S+ 0 0 42 -2,-1.0 -1,-0.2 1,-0.2 5,-0.1 0.551 81.2 59.5 -71.0 -8.5 13.6 -29.4 -6.3 33 34 A D T 34 S+ 0 0 137 1,-0.1 -1,-0.2 3,-0.1 3,-0.1 0.731 114.9 33.8 -91.4 -27.1 13.8 -29.7 -10.1 34 35 A K T <4 S+ 0 0 92 -3,-0.8 -31,-2.4 1,-0.2 2,-0.5 0.739 121.2 57.5 -86.8 -28.1 14.2 -26.0 -10.7 35 36 A Y E < -a 3 0A 2 -4,-2.0 2,-0.5 -33,-0.2 -31,-0.2 -0.898 57.3-157.9-126.2 127.3 16.2 -25.5 -7.5 36 37 A H E -a 4 0A 38 -33,-2.8 -31,-2.7 -2,-0.5 2,-0.5 -0.878 33.3-153.2 -90.6 129.3 19.4 -26.8 -5.9 37 38 A V E +a 5 0A 1 -2,-0.5 17,-3.1 17,-0.5 2,-0.3 -0.917 25.9 170.1-122.9 123.7 19.1 -26.2 -2.1 38 39 A D E -a 6 0A 0 -33,-2.2 -31,-1.9 -2,-0.5 2,-0.3 -0.789 20.0-151.6-109.7 165.1 21.5 -25.6 0.8 39 40 A I E -aC 7 51A 0 12,-2.6 12,-2.4 -2,-0.3 2,-0.5 -0.999 8.6-156.2-141.5 146.2 20.5 -24.5 4.3 40 41 A I E -aC 8 50A 0 -33,-3.0 -31,-2.3 -2,-0.3 2,-0.5 -0.980 8.3-161.3-122.5 120.3 22.0 -22.6 7.2 41 42 A Y E -aC 9 49A 12 8,-3.0 8,-2.6 -2,-0.5 2,-0.6 -0.891 3.7-158.5-100.0 124.7 20.9 -23.0 10.8 42 43 A I E -aC 10 48A 9 -33,-2.8 -31,-2.4 -2,-0.5 6,-0.2 -0.929 21.2-136.7-100.8 119.6 21.8 -20.3 13.2 43 44 A T - 0 0 8 4,-2.8 -32,-0.1 -2,-0.6 3,-0.0 -0.141 22.1-106.5 -71.8 169.1 21.6 -21.7 16.8 44 45 A N S S+ 0 0 72 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.884 126.0 50.9 -61.7 -38.8 20.1 -20.0 19.8 45 46 A D S S- 0 0 137 2,-0.1 -1,-0.2 -34,-0.0 -33,-0.1 0.733 127.3-106.8 -70.3 -25.8 23.6 -19.3 21.1 46 47 A G + 0 0 20 1,-0.3 2,-0.4 -35,-0.1 -2,-0.1 0.670 66.7 148.0 109.3 23.9 24.3 -17.9 17.6 47 48 A D - 0 0 95 1,-0.0 -4,-2.8 2,-0.0 2,-0.4 -0.719 41.5-133.0 -86.6 135.1 26.5 -20.6 15.9 48 49 A W E -C 42 0A 26 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.758 26.7-180.0 -92.0 129.3 26.1 -20.9 12.1 49 50 A R E -C 41 0A 80 -8,-2.6 -8,-3.0 -2,-0.4 2,-0.4 -0.976 9.6-153.9-134.1 145.6 25.7 -24.5 10.7 50 51 A K E -C 40 0A 51 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.934 12.4-174.4-125.8 134.6 25.3 -25.7 7.1 51 52 A Q E -C 39 0A 86 -12,-2.4 -12,-2.6 -2,-0.4 2,-0.3 -1.000 20.9-153.1-121.1 132.8 23.8 -28.7 5.4 52 53 A N + 0 0 66 -2,-0.4 -14,-0.2 -14,-0.2 26,-0.0 -0.680 60.9 25.2 -99.9 152.7 24.3 -29.0 1.7 53 54 A N - 0 0 89 -2,-0.3 2,-0.7 -16,-0.2 -15,-0.2 0.951 61.9-166.8 71.0 56.9 22.2 -30.7 -1.0 54 55 A I + 0 0 8 -17,-3.1 -17,-0.5 -3,-0.2 -1,-0.2 -0.696 26.5 149.2 -78.1 116.1 18.6 -30.9 0.4 55 56 A T + 0 0 116 -2,-0.7 2,-0.3 -19,-0.1 -1,-0.2 0.373 47.7 63.5-129.6 -0.5 16.8 -33.3 -1.8 56 57 A A S S- 0 0 62 1,-0.0 -1,-0.0 -24,-0.0 3,-0.0 -0.910 89.6 -84.0-130.3 154.8 14.1 -35.0 0.4 57 58 A E - 0 0 129 -2,-0.3 2,-0.6 1,-0.1 -2,-0.1 -0.250 43.7-122.4 -51.8 137.1 11.0 -34.0 2.4 58 59 A I - 0 0 7 -34,-0.3 -1,-0.1 1,-0.1 -30,-0.1 -0.805 25.9-171.4 -86.5 121.7 11.9 -32.7 5.8 59 60 A K + 0 0 154 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.711 60.5 18.1 -89.8 -25.4 10.0 -34.9 8.4 60 61 A S > - 0 0 35 1,-0.1 4,-0.6 -36,-0.0 -1,-0.1 -0.984 58.3-129.5-145.7 157.5 10.6 -33.0 11.6 61 62 A T H >> S+ 0 0 42 -2,-0.3 3,-1.4 2,-0.2 4,-0.6 0.893 111.6 65.1 -63.4 -39.7 11.7 -29.7 13.1 62 63 A D H >4 S+ 0 0 120 1,-0.3 3,-1.9 2,-0.2 -1,-0.2 0.891 94.2 59.5 -45.3 -53.5 14.1 -31.8 15.1 63 64 A E H 34 S+ 0 0 89 1,-0.3 -1,-0.3 3,-0.0 -2,-0.2 0.762 100.0 54.9 -43.1 -40.8 15.9 -32.7 11.9 64 65 A L H << S+ 0 0 1 -3,-1.4 2,-2.2 -4,-0.6 -1,-0.3 0.547 78.0 97.4 -83.6 -9.2 16.7 -29.0 11.1 65 66 A H S << S- 0 0 62 -3,-1.9 -1,-0.1 -4,-0.6 -3,-0.0 -0.560 76.1-154.2 -72.6 77.7 18.4 -28.6 14.5 66 67 A L 0 0 17 -2,-2.2 -2,-0.1 -17,-0.1 -15,-0.0 -0.220 360.0 360.0 -65.2 147.8 21.7 -29.1 12.8 67 68 A E 0 0 218 -18,-0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.660 360.0 360.0-100.7 360.0 24.7 -30.4 14.9 68 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 69 73 A L 0 0 154 0, 0.0 -21,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 133.8 33.1 -22.8 9.6 70 74 A E > - 0 0 60 1,-0.1 4,-1.7 3,-0.0 3,-0.4 -0.297 360.0-126.4 -78.7 150.6 33.1 -19.0 9.0 71 75 A I H > S+ 0 0 24 1,-0.3 4,-1.4 2,-0.2 5,-0.1 0.822 106.6 50.0 -68.2 -38.2 29.9 -17.0 8.2 72 76 A S H > S+ 0 0 15 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.827 111.1 50.4 -69.8 -32.8 31.1 -15.3 5.0 73 77 A Q H > S+ 0 0 122 -3,-0.4 4,-1.0 2,-0.2 -2,-0.2 0.833 107.7 54.7 -70.4 -34.5 32.3 -18.6 3.6 74 78 A L H < S+ 0 0 4 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.836 118.2 33.3 -69.1 -35.0 28.9 -20.1 4.4 75 79 A L H < S+ 0 0 2 -4,-1.4 9,-0.4 1,-0.1 -2,-0.2 0.728 111.2 60.4 -91.8 -26.7 27.1 -17.5 2.4 76 80 A K H < S+ 0 0 108 -4,-2.0 2,-0.4 -5,-0.1 -3,-0.1 0.762 104.9 42.9 -82.4 -22.9 29.5 -16.7 -0.4 77 81 A E < - 0 0 119 -4,-1.0 -1,-0.1 6,-0.1 2,-0.1 -0.981 67.3-150.1-130.0 132.3 29.7 -20.1 -2.0 78 82 A S > - 0 0 6 4,-2.4 3,-1.6 -2,-0.4 -26,-0.1 -0.433 33.5-110.5 -84.2 165.9 27.0 -22.6 -2.8 79 83 A S T 3 S+ 0 0 44 1,-0.3 -1,-0.1 2,-0.1 -42,-0.0 0.656 118.1 68.2 -71.3 -18.0 27.5 -26.4 -3.0 80 84 A S T 3 S- 0 0 45 2,-0.2 -1,-0.3 -44,-0.1 -76,-0.0 0.481 118.2-113.2 -75.3 -1.8 27.0 -26.0 -6.7 81 85 A G S < S+ 0 0 50 -3,-1.6 -2,-0.1 1,-0.3 -4,-0.0 0.814 87.8 93.8 72.3 29.3 30.4 -24.1 -6.8 82 86 A Q S S- 0 0 104 -4,-0.0 -4,-2.4 0, 0.0 -1,-0.3 -0.938 86.4 -90.3-138.0 158.0 28.6 -20.9 -7.8 83 87 A P - 0 0 88 0, 0.0 -79,-0.2 0, 0.0 -6,-0.1 -0.373 58.1 -90.2 -60.6 155.3 27.3 -17.9 -5.8 84 88 A Y - 0 0 8 -9,-0.4 -79,-0.2 1,-0.1 3,-0.2 -0.340 20.7-149.8 -65.1 147.5 23.7 -18.3 -4.7 85 89 A D S S+ 0 0 31 -81,-2.7 2,-0.3 1,-0.3 -80,-0.2 0.722 85.6 4.9 -84.7 -28.7 21.1 -16.9 -7.0 86 90 A A E -b 5 0A 0 -82,-1.6 -80,-2.2 234,-0.0 2,-0.4 -0.941 58.2-158.8-159.5 136.7 19.0 -16.3 -3.9 87 91 A V E -bd 6 110A 0 22,-1.3 24,-2.6 -2,-0.3 -80,-0.2 -0.965 15.2-152.9-113.5 132.6 19.2 -16.5 -0.1 88 92 A F E -b 7 0A 8 -82,-3.1 -80,-2.8 -2,-0.4 2,-0.7 -0.892 2.4-156.2-111.4 101.7 16.0 -16.6 1.9 89 93 A P E +b 8 0A 12 0, 0.0 -80,-0.2 0, 0.0 -82,-0.1 -0.734 21.1 167.3 -78.7 116.6 16.2 -15.3 5.4 90 94 A L 0 0 18 -82,-3.3 -80,-0.4 -2,-0.7 -67,-0.2 -0.162 360.0 360.0-116.1 34.6 13.4 -16.9 7.4 91 95 A L 0 0 21 -82,-0.2 -80,-0.1 2,-0.1 3,-0.1 -0.213 360.0 360.0-122.6 360.0 14.7 -15.8 10.8 92 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 93 99 A N 0 0 75 0, 0.0 6,-0.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -41.6 17.6 -10.3 14.4 94 100 A G > + 0 0 0 4,-0.1 2,-1.2 -3,-0.1 3,-1.1 0.705 360.0 59.1-114.0 -48.9 15.6 -10.9 11.2 95 101 A E T 3 S+ 0 0 62 1,-0.2 193,-0.1 2,-0.1 194,-0.1 -0.080 104.5 55.8 -74.9 35.5 12.6 -8.5 11.4 96 102 A D T 3 S- 0 0 48 -2,-1.2 -1,-0.2 192,-0.1 352,-0.1 0.391 108.9 -99.9-155.7 3.9 14.9 -5.4 11.7 97 103 A G S <> S+ 0 0 0 -3,-1.1 4,-1.1 21,-0.1 336,-0.2 0.547 86.4 111.8 91.3 9.3 17.4 -5.1 8.8 98 104 A T H > S+ 0 0 12 2,-0.2 4,-1.5 1,-0.1 3,-0.2 0.952 81.2 42.9 -83.0 -53.2 20.6 -6.5 10.4 99 105 A I H > S+ 0 0 2 -6,-0.8 4,-2.1 1,-0.2 5,-0.1 0.855 111.6 58.9 -58.4 -32.7 21.0 -9.8 8.4 100 106 A Q H > S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.910 103.8 50.7 -62.3 -41.9 20.1 -7.7 5.3 101 107 A G H X S+ 0 0 0 -4,-1.1 4,-2.1 -3,-0.2 -1,-0.2 0.843 107.7 53.2 -62.5 -35.6 23.1 -5.5 6.1 102 108 A L H X S+ 0 0 5 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.928 109.9 48.0 -66.2 -41.1 25.3 -8.5 6.3 103 109 A F H X>S+ 0 0 0 -4,-2.1 5,-2.2 2,-0.2 4,-0.8 0.939 109.6 52.3 -66.0 -47.0 24.1 -9.7 2.9 104 110 A E H ><5S+ 0 0 46 -4,-2.7 3,-0.9 1,-0.2 -1,-0.2 0.923 111.2 47.1 -53.9 -46.9 24.6 -6.3 1.3 105 111 A V H 3<5S+ 0 0 36 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.875 116.8 42.4 -66.2 -40.7 28.2 -6.2 2.6 106 112 A L H 3<5S- 0 0 9 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.436 111.2-125.6 -79.5 -3.1 28.9 -9.8 1.4 107 113 A D T <<5 + 0 0 39 -3,-0.9 -3,-0.2 -4,-0.8 -4,-0.1 0.872 53.2 158.4 56.1 42.7 27.1 -8.9 -1.8 108 114 A V < - 0 0 6 -5,-2.2 -1,-0.2 -6,-0.1 2,-0.2 -0.822 42.9-121.1 -94.6 134.1 24.7 -11.9 -1.4 109 115 A P - 0 0 8 0, 0.0 -22,-1.3 0, 0.0 2,-0.3 -0.507 39.2-174.9 -72.3 140.6 21.4 -11.8 -3.3 110 116 A Y B -d 87 0A 6 210,-0.3 -22,-0.2 -24,-0.2 2,-0.2 -0.986 26.0-110.9-145.0 150.2 18.4 -12.1 -0.9 111 117 A V S S- 0 0 8 -24,-2.6 206,-0.1 -2,-0.3 205,-0.1 -0.464 75.1 -0.3 -73.3 143.3 14.7 -12.4 -0.8 112 118 A G S S+ 0 0 9 204,-0.3 155,-0.2 -2,-0.2 -2,-0.1 -0.266 98.9 6.3 83.7-159.6 12.5 -9.6 0.5 113 119 A N - 0 0 5 175,-0.5 152,-0.1 155,-0.1 -16,-0.1 -0.243 59.2-127.5 -75.8 146.9 13.2 -6.2 1.8 114 120 A G > - 0 0 6 150,-0.4 4,-2.4 4,-0.0 5,-0.2 0.046 43.9 -79.8 -74.5-169.1 16.4 -4.2 2.1 115 121 A V H > S+ 0 0 12 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.936 126.3 45.6 -63.8 -49.3 17.9 -2.5 5.2 116 122 A L H > S+ 0 0 24 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.935 116.1 43.2 -63.5 -51.4 15.7 0.6 5.1 117 123 A S H > S+ 0 0 0 147,-0.4 4,-1.1 1,-0.2 -1,-0.2 0.939 118.3 45.1 -63.1 -47.3 12.4 -1.1 4.4 118 124 A A H < S+ 0 0 1 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.880 117.9 43.9 -63.3 -40.4 13.1 -3.9 7.0 119 125 A A H >< S+ 0 0 4 -4,-2.9 3,-1.3 -5,-0.2 4,-0.3 0.930 111.8 49.2 -73.3 -49.8 14.4 -1.4 9.7 120 126 A S H 3< S+ 0 0 1 -4,-2.6 7,-0.8 -5,-0.3 3,-0.4 0.737 107.7 57.2 -65.7 -20.5 11.8 1.3 9.4 121 127 A S T 3< S+ 0 0 12 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.608 104.1 52.3 -81.4 -17.7 9.0 -1.3 9.6 122 128 A M S < S+ 0 0 32 -3,-1.3 2,-0.5 -4,-0.4 -1,-0.2 0.322 101.0 69.4 -93.2 2.2 10.4 -2.5 12.9 123 129 A D > - 0 0 3 -3,-0.4 4,-2.6 -4,-0.3 3,-0.2 -0.931 69.3-162.6-119.4 105.9 10.3 1.1 14.3 124 130 A K H > S+ 0 0 22 49,-3.1 4,-2.5 -2,-0.5 -1,-0.1 0.838 87.9 54.4 -58.2 -35.4 6.7 2.1 14.7 125 131 A L H > S+ 0 0 3 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.913 111.2 42.5 -66.3 -45.2 7.6 5.8 14.8 126 132 A V H >> S+ 0 0 5 -3,-0.2 4,-1.9 2,-0.2 3,-0.6 0.968 113.8 52.9 -67.1 -47.2 9.6 5.8 11.6 127 133 A M H 3X S+ 0 0 4 -4,-2.6 4,-2.1 -7,-0.8 3,-0.3 0.916 106.9 52.6 -49.1 -49.2 6.9 3.7 9.9 128 134 A K H 3X S+ 0 0 5 -4,-2.5 4,-1.7 1,-0.2 -1,-0.3 0.824 105.9 54.3 -63.6 -32.2 4.2 6.2 11.0 129 135 A Q H S+ 0 0 0 -4,-2.1 5,-2.8 1,-0.2 4,-0.8 0.865 112.6 49.6 -62.4 -38.7 2.6 6.8 6.1 132 138 A E H ><5S+ 0 0 102 -4,-1.7 3,-0.6 3,-0.2 -1,-0.2 0.908 107.2 53.7 -67.6 -42.9 1.9 10.4 7.1 133 139 A H H 3<5S+ 0 0 45 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.874 111.0 46.8 -62.2 -36.6 4.2 11.8 4.4 134 140 A R H 3<5S- 0 0 93 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.711 115.8-120.3 -73.9 -21.0 2.2 9.7 1.8 135 141 A G T <<5 + 0 0 56 -4,-0.8 -3,-0.2 -3,-0.6 -2,-0.1 0.723 55.0 157.9 82.8 25.7 -1.0 10.9 3.4 136 142 A L < - 0 0 11 -5,-2.8 -1,-0.3 -6,-0.2 2,-0.2 -0.658 48.8-105.6 -79.1 138.4 -2.4 7.5 4.4 137 143 A P + 0 0 46 0, 0.0 146,-2.9 0, 0.0 2,-0.3 -0.424 48.6 167.4 -69.9 133.0 -4.9 7.7 7.2 138 144 A Q - 0 0 26 144,-0.3 146,-0.1 -2,-0.2 3,-0.1 -0.962 37.7 -93.3-141.2 157.2 -3.8 6.6 10.6 139 145 A L - 0 0 11 144,-0.4 71,-0.0 -2,-0.3 70,-0.0 -0.282 51.9 -91.4 -63.5 151.2 -5.0 6.8 14.2 140 146 A P + 0 0 47 0, 0.0 68,-2.0 0, 0.0 2,-0.3 -0.303 60.0 157.5 -59.0 153.5 -3.8 9.7 16.4 141 147 A Y E -E 207 0B 18 66,-0.2 2,-0.3 -3,-0.1 66,-0.2 -0.972 29.7-148.4-166.5 161.5 -0.7 8.8 18.4 142 148 A I E -E 206 0B 11 64,-1.8 64,-2.6 -2,-0.3 2,-0.3 -0.940 12.2-153.8-132.8 163.6 2.3 10.2 20.3 143 149 A S E +E 205 0B 26 -2,-0.3 2,-0.3 62,-0.2 62,-0.2 -0.972 16.7 163.0-136.1 152.9 5.8 9.0 20.8 144 150 A F E -E 204 0B 7 60,-1.9 60,-2.4 -2,-0.3 2,-0.1 -0.976 30.1-118.1-165.1 154.2 8.5 9.5 23.5 145 151 A L E > -E 203 0B 7 -2,-0.3 4,-1.7 58,-0.2 58,-0.2 -0.448 33.4-110.0 -87.6 163.4 11.7 8.0 24.8 146 152 A R H > S+ 0 0 52 56,-2.2 4,-2.6 2,-0.2 5,-0.2 0.939 118.0 55.5 -57.4 -50.1 12.2 6.7 28.4 147 153 A S H > S+ 0 0 17 55,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.863 109.0 49.5 -52.6 -37.9 14.5 9.6 29.3 148 154 A E H > S+ 0 0 18 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.872 108.9 49.9 -70.2 -40.2 11.7 12.0 28.3 149 155 A Y H X S+ 0 0 19 -4,-1.7 4,-0.7 1,-0.2 -2,-0.2 0.964 109.0 53.4 -63.3 -50.2 9.0 10.2 30.3 150 156 A E H < S+ 0 0 114 -4,-2.6 -1,-0.2 1,-0.2 3,-0.2 0.820 119.7 34.0 -45.5 -37.7 11.3 10.2 33.4 151 157 A K H < S+ 0 0 149 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.685 132.5 27.3-100.8 -24.9 11.7 14.0 33.1 152 158 A Y H X + 0 0 104 -4,-2.4 4,-2.0 -5,-0.1 5,-0.2 -0.169 69.3 139.4-133.6 41.6 8.3 15.0 31.8 153 159 A E H X S+ 0 0 82 -4,-0.7 4,-2.1 1,-0.2 5,-0.2 0.930 77.3 46.9 -50.4 -50.4 5.9 12.3 33.1 154 160 A H H > S+ 0 0 136 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.928 111.2 48.9 -64.2 -49.0 3.1 14.8 33.8 155 161 A N H > S+ 0 0 100 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.839 112.4 50.3 -56.9 -37.7 3.3 16.7 30.5 156 162 A I H X S+ 0 0 14 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.888 109.3 49.2 -70.8 -43.3 3.1 13.4 28.5 157 163 A L H X S+ 0 0 6 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.905 113.2 48.2 -61.2 -43.6 0.1 12.1 30.5 158 164 A K H X S+ 0 0 111 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.824 110.4 51.7 -65.0 -34.6 -1.6 15.4 29.8 159 165 A L H X S+ 0 0 72 -4,-1.5 4,-3.0 -5,-0.2 5,-0.5 0.943 107.9 52.0 -66.5 -44.3 -0.7 15.2 26.1 160 166 A V H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.882 112.6 45.5 -59.7 -39.3 -2.1 11.7 25.9 161 167 A N H < S+ 0 0 93 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.830 116.3 45.2 -75.5 -31.7 -5.4 13.0 27.4 162 168 A D H < S+ 0 0 105 -4,-1.9 -2,-0.2 -5,-0.1 -3,-0.2 0.911 124.5 29.4 -75.2 -43.4 -5.5 16.1 25.2 163 169 A K H < S+ 0 0 109 -4,-3.0 2,-0.3 -5,-0.1 -3,-0.2 0.767 118.0 51.0 -91.5 -28.9 -4.7 14.5 21.8 164 170 A L S < S- 0 0 3 -4,-1.5 2,-0.5 -5,-0.5 4,-0.1 -0.830 70.4-132.6-119.0 147.4 -6.0 11.0 22.2 165 171 A N - 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