==== 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 17-DEC-10 3Q1K . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR R.ZHANG,N.MALTSEVA,L.PAPAZISI,W.ANDERSON,A.JOACHIMIAK,CENTER . 1403 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54401.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 964 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 252 18.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 0.6 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 . 131 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 367 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 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 0 4 12 0 4 4 0 0 4 0 0 4 0 0 2 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 0 4 0 0 0 4 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 . 13 4 11 5 7 8 0 1 3 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 . 4 0 4 0 10 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 A 0 0 160 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -5.6 22.8 49.2 46.9 2 3 A K - 0 0 91 33,-0.0 2,-0.2 0, 0.0 33,-0.2 -0.941 360.0-124.2-105.2 133.4 23.6 45.4 46.9 3 4 A L E -a 35 0A 60 31,-1.5 33,-2.2 -2,-0.5 2,-0.7 -0.538 17.6-129.1 -74.0 134.9 27.2 44.4 46.0 4 5 A R E -a 36 0A 61 -2,-0.2 95,-1.5 31,-0.2 96,-1.3 -0.800 23.4-160.1 -84.1 118.0 27.6 42.0 43.1 5 6 A V E -ab 37 100A 0 31,-3.0 33,-2.8 -2,-0.7 2,-0.8 -0.876 3.4-153.7-104.0 115.9 29.8 39.1 44.3 6 7 A G E -ab 38 101A 0 94,-3.0 96,-3.4 -2,-0.6 2,-0.6 -0.837 6.8-157.8 -94.1 114.7 31.4 37.1 41.5 7 8 A I E -ab 39 102A 0 31,-2.0 33,-2.4 -2,-0.8 2,-0.6 -0.829 5.3-158.5 -90.7 118.7 32.1 33.6 42.7 8 9 A V E +ab 40 103A 0 94,-2.1 96,-3.1 -2,-0.6 2,-0.3 -0.898 28.2 150.2-104.0 120.4 34.8 32.1 40.6 9 10 A F E +a 41 0A 0 31,-1.5 33,-3.3 -2,-0.6 2,-0.5 -0.929 30.1 41.3-148.2 166.0 34.8 28.2 40.7 10 11 A G E +a 42 0A 0 94,-0.3 96,-0.2 -2,-0.3 33,-0.2 -0.874 60.7 169.4 99.1-123.0 35.6 25.1 38.7 11 12 A G - 0 0 4 31,-2.6 5,-0.1 -2,-0.5 98,-0.1 -0.112 52.3 -75.3 103.2 166.2 38.8 25.3 36.8 12 13 A K S S+ 0 0 90 96,-0.2 -1,-0.2 33,-0.1 4,-0.1 0.816 94.9 108.0 -65.9 -30.1 41.2 23.0 34.9 13 14 A S S > S- 0 0 3 95,-0.4 3,-1.6 93,-0.1 94,-0.1 0.136 83.8-115.5 -58.1 160.5 42.5 21.6 38.1 14 15 A A T 3 S+ 0 0 25 1,-0.3 3,-0.5 691,-0.1 4,-0.2 0.719 114.3 65.9 -67.8 -19.0 41.9 18.1 39.5 15 16 A E T >> + 0 0 29 91,-0.3 4,-2.9 1,-0.2 3,-0.5 0.326 67.5 114.8 -82.9 9.1 40.0 19.7 42.4 16 17 A H H <> S+ 0 0 3 -3,-1.6 4,-2.4 1,-0.3 -6,-0.2 0.882 74.1 48.6 -43.8 -53.7 37.4 21.0 39.9 17 18 A E H 3> S+ 0 0 28 -3,-0.5 4,-1.4 1,-0.2 -1,-0.3 0.854 111.1 49.3 -61.6 -38.4 34.6 18.9 41.4 18 19 A V H <> S+ 0 0 5 -3,-0.5 4,-2.6 236,-0.3 -1,-0.2 0.900 109.0 55.2 -66.2 -39.1 35.4 19.9 45.0 19 20 A S H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.917 103.2 54.0 -59.8 -43.1 35.4 23.5 43.7 20 21 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.902 110.6 48.2 -54.8 -40.2 31.8 23.0 42.3 21 22 A Q H X S+ 0 0 29 -4,-1.4 4,-2.1 2,-0.2 298,-0.3 0.892 109.2 50.5 -73.0 -40.1 30.8 21.9 45.8 22 23 A S H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.947 113.1 48.4 -58.3 -45.1 32.5 24.8 47.6 23 24 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.3 0.932 107.5 53.7 -62.9 -48.9 30.7 27.1 45.1 24 25 A K H X S+ 0 0 64 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.922 111.1 46.6 -51.1 -49.0 27.3 25.5 45.6 25 26 A N H X S+ 0 0 26 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.849 111.5 50.1 -66.8 -34.2 27.5 25.9 49.4 26 27 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.913 108.9 52.8 -67.0 -40.9 28.6 29.6 49.2 27 28 A V H < S+ 0 0 14 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.849 114.8 43.0 -61.9 -32.8 25.8 30.4 46.8 28 29 A D H < S+ 0 0 122 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.890 118.9 41.2 -82.3 -43.4 23.4 28.9 49.3 29 30 A A H < S+ 0 0 22 -4,-2.5 -2,-0.2 -5,-0.1 -3,-0.2 0.728 86.7 109.5 -67.9 -35.6 24.9 30.4 52.4 30 31 A I S < S- 0 0 3 -4,-2.6 2,-0.6 -5,-0.2 305,-0.1 -0.201 80.4-103.2 -61.8 142.0 25.6 34.0 51.2 31 32 A D >> - 0 0 42 304,-0.3 4,-2.3 1,-0.2 3,-0.7 -0.492 27.8-163.9 -77.1 112.3 23.5 36.7 52.6 32 33 A K T 34 S+ 0 0 103 -2,-0.6 -1,-0.2 1,-0.2 -2,-0.1 0.757 84.3 64.0 -64.0 -33.2 20.9 37.7 50.0 33 34 A T T 34 S+ 0 0 107 1,-0.2 -1,-0.2 -31,-0.0 3,-0.1 0.853 116.9 25.8 -62.5 -37.5 20.0 40.9 51.7 34 35 A R T <4 S+ 0 0 101 -3,-0.7 -31,-1.5 1,-0.2 2,-0.4 0.757 121.6 48.3 -94.6 -29.7 23.5 42.4 51.1 35 36 A F E < -a 3 0A 4 -4,-2.3 2,-0.4 -33,-0.2 -31,-0.2 -0.939 51.1-160.0-128.7 133.8 24.8 40.5 48.1 36 37 A D E -a 4 0A 72 -33,-2.2 -31,-3.0 -2,-0.4 2,-0.4 -0.907 31.4-141.0 -95.9 135.0 23.6 39.5 44.6 37 38 A V E -a 5 0A 33 -2,-0.4 2,-0.5 -33,-0.2 -31,-0.2 -0.801 14.5-164.5-103.3 139.3 25.7 36.6 43.3 38 39 A V E -a 6 0A 10 -33,-2.8 -31,-2.0 -2,-0.4 2,-0.8 -0.985 20.7-133.7-116.0 130.7 27.0 36.1 39.8 39 40 A L E -aC 7 51A 4 12,-0.6 12,-2.5 -2,-0.5 2,-0.8 -0.748 21.1-176.4 -89.9 114.0 28.2 32.6 38.9 40 41 A L E -aC 8 50A 0 -33,-2.4 -31,-1.5 -2,-0.8 2,-0.4 -0.742 13.6-173.5-109.3 82.1 31.5 32.7 37.1 41 42 A G E -aC 9 49A 0 -2,-0.8 8,-1.4 8,-0.7 2,-0.6 -0.610 14.3-153.4 -84.4 131.2 32.2 29.1 36.3 42 43 A I E -aC 10 48A 13 -33,-3.3 -31,-2.6 -2,-0.4 6,-0.2 -0.898 17.4-140.9-102.1 123.5 35.4 27.9 34.8 43 44 A D > - 0 0 40 4,-2.6 3,-2.0 -2,-0.6 -32,-0.1 -0.194 33.3 -93.1 -76.6 174.9 35.1 24.7 32.7 44 45 A K T 3 S+ 0 0 120 1,-0.3 -1,-0.1 2,-0.1 -28,-0.0 0.575 126.2 58.8 -67.9 -8.1 37.7 21.9 32.6 45 46 A A T 3 S- 0 0 50 2,-0.2 -1,-0.3 -34,-0.0 -33,-0.1 0.545 119.0-109.7 -93.9 -12.3 39.4 23.6 29.6 46 47 A G S < S+ 0 0 7 -3,-2.0 2,-0.3 1,-0.3 394,-0.2 0.465 72.3 136.0 100.1 2.3 39.9 26.8 31.6 47 48 A Q - 0 0 54 392,-0.2 -4,-2.6 -36,-0.1 -1,-0.3 -0.657 49.1-126.7 -86.9 142.5 37.4 29.0 29.9 48 49 A W E +C 42 0A 13 27,-0.4 27,-1.7 390,-0.4 2,-0.3 -0.569 28.7 175.0 -89.6 149.0 35.2 31.3 31.9 49 50 A H E -CD 41 74A 13 -8,-1.4 -8,-0.7 25,-0.2 2,-0.6 -0.956 33.5-122.1-145.1 160.2 31.4 31.5 31.7 50 51 A V E -C 40 0A 41 23,-0.6 23,-0.3 -2,-0.3 2,-0.2 -0.959 38.0-157.5-101.2 118.5 28.5 33.2 33.4 51 52 A N E -C 39 0A 13 -12,-2.5 -12,-0.6 -2,-0.6 2,-0.4 -0.673 16.9-117.7 -98.2 152.6 26.2 30.5 34.6 52 53 A D > - 0 0 107 3,-0.3 3,-0.8 -2,-0.2 -14,-0.1 -0.762 22.1-135.8 -86.1 132.6 22.4 30.7 35.5 53 54 A A T 3 S+ 0 0 60 -2,-0.4 3,-0.4 1,-0.2 4,-0.1 0.721 97.5 58.2 -63.6 -25.4 21.8 30.0 39.2 54 55 A E T 3 S+ 0 0 169 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.829 124.5 13.2 -76.6 -31.3 18.8 27.7 38.6 55 56 A N S < S+ 0 0 71 -3,-0.8 -3,-0.3 1,-0.1 -1,-0.2 -0.447 83.1 115.4-146.0 64.9 20.6 25.1 36.4 56 57 A Y S S+ 0 0 14 -3,-0.4 13,-3.2 -5,-0.1 2,-0.4 0.611 71.4 58.1-110.6 -17.6 24.4 25.6 36.5 57 58 A L E -F 68 0B 25 11,-0.2 2,-0.5 -4,-0.1 3,-0.3 -0.937 66.1-153.9-114.7 135.5 25.3 22.2 38.1 58 59 A Q E S+F 67 0B 64 9,-2.7 9,-2.0 -2,-0.4 4,-0.0 -0.940 84.7 4.5-105.7 128.7 24.4 18.8 36.8 59 60 A N S > S+ 0 0 88 -2,-0.5 3,-1.4 7,-0.2 -1,-0.2 0.946 74.8 172.5 63.7 50.1 24.1 16.0 39.5 60 61 A A T 3 S+ 0 0 35 -3,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.755 73.6 54.6 -59.1 -26.9 24.7 18.5 42.3 61 62 A D T 3 S+ 0 0 137 1,-0.2 -1,-0.3 4,-0.0 -2,-0.1 0.633 99.2 65.9 -83.3 -16.9 23.9 15.8 44.8 62 63 A D X> - 0 0 59 -3,-1.4 4,-1.7 1,-0.1 3,-1.4 -0.856 61.8-163.8-121.5 97.9 26.5 13.2 43.6 63 64 A P T 34 S+ 0 0 41 0, 0.0 -1,-0.1 0, 0.0 -42,-0.1 0.765 88.5 55.6 -47.2 -39.5 30.2 14.2 44.0 64 65 A A T 34 S+ 0 0 46 1,-0.2 -47,-0.1 3,-0.0 192,-0.0 0.831 121.2 27.3 -68.3 -32.1 31.5 11.6 41.5 65 66 A H T <4 S+ 0 0 119 -3,-1.4 -1,-0.2 -6,-0.2 -7,-0.1 0.506 86.2 129.3-108.4 -9.0 29.3 12.8 38.6 66 67 A I < + 0 0 2 -4,-1.7 2,-0.3 -7,-0.2 -7,-0.2 -0.175 32.8 169.9 -56.7 137.5 28.8 16.5 39.4 67 68 A A E -F 58 0B 29 -9,-2.0 -9,-2.7 -47,-0.1 2,-0.5 -0.966 37.2-105.0-148.3 162.2 29.6 18.8 36.5 68 69 A L E -F 57 0B 19 -2,-0.3 -11,-0.2 -11,-0.2 -24,-0.1 -0.779 42.4-113.8 -91.8 129.0 29.3 22.4 35.4 69 70 A R - 0 0 97 -13,-3.2 -28,-0.1 -2,-0.5 -1,-0.0 -0.376 35.4-109.6 -62.6 135.6 26.6 23.0 32.8 70 71 A P - 0 0 108 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.357 37.9-148.2 -64.9 144.6 28.0 24.0 29.4 71 72 A S - 0 0 38 1,-0.1 -20,-0.1 -3,-0.1 -15,-0.0 -0.910 20.4-142.2-125.5 144.3 27.4 27.7 28.6 72 73 A A S S+ 0 0 95 -2,-0.4 2,-0.5 -22,-0.1 -1,-0.1 0.897 85.4 66.0 -64.3 -41.3 26.9 29.6 25.4 73 74 A I - 0 0 43 -23,-0.3 -23,-0.6 16,-0.0 2,-0.3 -0.729 62.5-164.1 -99.8 128.2 28.8 32.6 26.5 74 75 A S B -D 49 0A 27 -2,-0.5 15,-3.0 -25,-0.2 16,-0.5 -0.788 19.0-130.7-101.7 149.3 32.6 32.8 27.2 75 76 A L E -G 88 0C 2 -27,-1.7 -27,-0.4 -2,-0.3 2,-0.3 -0.755 17.2-170.5-105.4 144.9 34.2 35.6 29.1 76 77 A A E -G 87 0C 1 11,-2.7 11,-2.6 -2,-0.3 2,-0.4 -0.877 17.8-136.1-118.4 160.6 37.1 37.9 28.5 77 78 A Q E -GH 86 436C 7 359,-2.6 359,-2.6 -2,-0.3 9,-0.2 -0.937 9.5-140.8-117.7 144.4 38.7 40.3 30.9 78 79 A V > - 0 0 4 7,-2.6 3,-1.3 -2,-0.4 357,-0.2 -0.889 19.9-131.4-112.9 107.2 39.8 43.9 30.1 79 80 A P T 3 S+ 0 0 2 0, 0.0 328,-0.5 0, 0.0 43,-0.2 -0.226 84.3 11.2 -57.1 137.5 43.1 45.1 31.6 80 81 A G T 3 S+ 0 0 4 41,-2.2 326,-0.2 1,-0.3 42,-0.1 0.255 91.4 126.7 82.1 -13.4 43.1 48.5 33.3 81 82 A K < - 0 0 83 -3,-1.3 -1,-0.3 324,-0.2 3,-0.1 -0.376 44.0-162.4 -70.3 158.0 39.4 49.0 33.3 82 83 A H S S+ 0 0 108 1,-0.3 2,-0.3 -3,-0.1 -1,-0.1 0.390 76.0 33.4-120.7 -6.4 37.6 49.8 36.6 83 84 A Q S S+ 0 0 130 1,-0.1 -1,-0.3 14,-0.0 16,-0.0 -0.972 120.7 15.2-145.2 150.0 34.1 49.0 35.6 84 85 A H S S+ 0 0 83 -2,-0.3 11,-0.1 1,-0.1 -1,-0.1 0.847 70.2 155.6 55.4 40.6 32.7 46.4 33.2 85 86 A Q + 0 0 5 13,-0.1 -7,-2.6 37,-0.1 2,-0.5 0.693 55.9 68.9 -70.5 -21.4 36.1 44.6 33.3 86 87 A L E +G 77 0C 8 -9,-0.2 9,-2.4 9,-0.2 2,-0.3 -0.898 68.0 169.4-104.1 125.4 34.4 41.3 32.3 87 88 A I E -GI 76 94C 6 -11,-2.6 -11,-2.7 -2,-0.5 2,-0.4 -0.876 44.6 -87.7-130.9 162.1 32.9 41.0 28.9 88 89 A N E > -G 75 0C 26 5,-3.5 4,-2.2 -2,-0.3 -13,-0.2 -0.601 36.1-150.1 -61.7 122.0 31.4 38.6 26.4 89 90 A A T 4 S+ 0 0 14 -15,-3.0 -14,-0.1 -2,-0.4 -1,-0.1 0.663 90.5 56.4 -75.2 -19.7 34.5 37.2 24.5 90 91 A Q T 4 S+ 0 0 152 -16,-0.5 -1,-0.2 3,-0.1 -15,-0.1 0.866 130.2 3.3 -78.3 -38.0 32.5 36.6 21.3 91 92 A N T 4 S- 0 0 76 2,-0.1 -2,-0.2 -3,-0.1 360,-0.2 0.377 93.7-109.6-138.0 3.5 31.2 40.1 20.8 92 93 A G < + 0 0 6 -4,-2.2 -3,-0.1 1,-0.2 359,-0.1 0.437 57.8 159.0 78.5 0.2 32.6 42.5 23.5 93 94 A Q - 0 0 129 -6,-0.1 -5,-3.5 -5,-0.1 -1,-0.2 -0.398 39.3-124.4 -60.5 125.8 29.3 42.9 25.2 94 95 A P B -I 87 0C 71 0, 0.0 -7,-0.2 0, 0.0 -1,-0.1 -0.474 13.0-139.9 -77.5 136.7 29.9 44.1 28.8 95 96 A L - 0 0 20 -9,-2.4 -9,-0.2 -2,-0.2 3,-0.1 -0.552 42.4 -84.6 -77.1 155.2 28.6 42.3 31.9 96 97 A P - 0 0 76 0, 0.0 -1,-0.1 0, 0.0 -10,-0.1 -0.359 64.2 -85.3 -57.7 146.8 27.3 44.3 34.7 97 98 A T - 0 0 33 -13,-0.1 2,-0.5 -3,-0.1 -93,-0.2 -0.291 37.1-139.8 -57.9 133.8 30.2 45.4 37.0 98 99 A V - 0 0 3 1,-0.1 -93,-0.2 -3,-0.1 -13,-0.1 -0.876 7.4-159.2 -94.0 126.6 31.2 42.9 39.6 99 100 A D S S+ 0 0 57 -95,-1.5 2,-0.3 -2,-0.5 -94,-0.2 0.720 71.8 3.1 -81.0 -23.2 32.1 44.6 42.9 100 101 A V E -b 5 0A 0 -96,-1.3 -94,-3.0 24,-0.1 2,-0.4 -0.958 64.9-134.5-163.7 141.8 34.2 41.8 44.4 101 102 A I E -be 6 126A 0 24,-2.9 26,-2.5 -2,-0.3 -94,-0.2 -0.867 6.1-163.0-102.7 134.9 35.4 38.4 43.4 102 103 A F E -b 7 0A 0 -96,-3.4 -94,-2.1 -2,-0.4 2,-0.3 -0.886 17.4-160.9-110.7 96.3 35.3 35.3 45.7 103 104 A P E +b 8 0A 0 0, 0.0 -94,-0.2 0, 0.0 -96,-0.1 -0.609 24.6 162.0 -79.6 134.2 37.7 32.8 44.1 104 105 A I + 0 0 0 -96,-3.1 2,-0.9 -2,-0.3 -94,-0.3 0.027 26.7 130.1-141.3 30.6 37.2 29.3 45.2 105 106 A V - 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0 0 24 4,-2.6 3,-1.8 -2,-0.6 -76,-0.2 -0.143 31.2 -97.2 -76.8 178.3 53.8 15.0 68.1 302 307 A A T 3 S+ 0 0 101 -78,-0.4 -1,-0.1 1,-0.3 -77,-0.1 0.846 127.3 49.7 -65.8 -32.0 53.5 12.8 71.2 303 308 A D T 3 S- 0 0 124 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.067 122.0-106.9 -93.4 26.6 55.4 15.5 73.2 304 309 A N < + 0 0 68 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.715 66.7 152.5 59.0 22.2 53.2 18.2 71.9 305 310 A E - 0 0 93 2,-0.0 -4,-2.6 1,-0.0 2,-0.5 -0.674 39.5-136.7 -75.4 144.2 55.7 19.7 69.5 306 311 A V E - Q 0 300E 1 -2,-0.3 2,-0.5 -6,-0.2 -153,-0.3 -0.916 20.0-172.8-110.9 120.4 54.0 21.4 66.6 307 312 A V E - Q 0 299E 15 -8,-2.6 -8,-3.0 -2,-0.5 2,-0.3 -0.953 22.0-131.2-116.6 121.0 55.4 20.9 63.1 308 313 A I E +mQ 154 298E 2 -155,-2.7 -153,-0.6 -2,-0.5 -10,-0.2 -0.554 30.3 169.8 -76.2 128.9 53.9 23.0 60.3 309 314 A N E - 0 0 28 -12,-2.8 2,-0.3 1,-0.3 -11,-0.2 0.835 56.4 -7.8-104.1 -51.0 53.0 20.8 57.3 310 315 A E E - Q 0 297E 44 -13,-1.8 -13,-2.9 2,-0.0 2,-0.4 -0.987 42.8-151.0-150.5 155.0 51.0 23.0 54.9 311 316 A I E - Q 0 296E 8 -174,-0.4 2,-0.5 -2,-0.3 -15,-0.2 -0.992 16.9-164.8-128.1 124.5 49.3 26.3 54.4 312 317 A N E - Q 0 295E 21 -17,-2.8 -17,-2.6 -2,-0.4 -178,-0.1 -0.947 9.9-171.2-115.0 121.1 46.3 26.5 52.1 313 318 A T S S+ 0 0 2 -2,-0.5 -184,-0.4 1,-0.3 -20,-0.2 0.713 87.2 34.1 -84.2 -24.1 45.1 29.9 50.9 314 319 A L S S- 0 0 2 -186,-0.1 -1,-0.3 -19,-0.1 -207,-0.2 -0.576 84.7-179.0-129.9 76.5 41.9 28.6 49.2 315 320 A P - 0 0 4 0, 0.0 6,-0.1 0, 0.0 -2,-0.0 -0.193 42.5 -71.8 -73.0 160.9 40.7 25.7 51.4 316 321 A G - 0 0 3 1,-0.1 7,-0.4 4,-0.0 -297,-0.1 -0.159 44.6-171.8 -45.8 139.1 37.6 23.6 50.7 317 322 A F + 0 0 6 -299,-0.2 -1,-0.1 -213,-0.1 -298,-0.0 0.012 31.4 135.5-132.1 29.0 34.5 25.6 51.4 318 323 A T S > S- 0 0 8 1,-0.1 3,-1.8 -293,-0.1 -296,-0.1 -0.278 75.3 -95.5 -67.1 165.8 31.7 23.0 51.2 319 324 A N T 3 S+ 0 0 80 1,-0.3 -1,-0.1 -298,-0.3 15,-0.1 0.625 128.6 33.5 -59.7 -14.7 29.0 23.0 53.9 320 325 A I T 3 S+ 0 0 121 4,-0.0 -1,-0.3 5,-0.0 2,-0.1 0.181 90.3 126.2-124.6 15.5 31.0 20.3 55.7 321 326 A S <> - 0 0 2 -3,-1.8 4,-2.0 1,-0.1 5,-0.2 -0.430 68.8-115.4 -73.7 152.6 34.6 21.4 54.9 322 327 A X H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.909 107.1 56.4 -48.7 -57.9 37.1 21.9 57.6 323 328 A Y H > S+ 0 0 0 -7,-0.4 4,-1.5 1,-0.2 5,-0.2 0.936 114.4 36.0 -51.0 -59.8 37.7 25.7 57.2 324 329 A P H > S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.891 116.8 55.1 -61.7 -36.4 34.0 26.8 57.5 325 330 A K H X S+ 0 0 64 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.900 103.8 54.8 -65.0 -38.8 33.3 24.1 60.2 326 331 A L H < S+ 0 0 0 -4,-3.0 -84,-0.6 1,-0.2 -1,-0.2 0.902 111.1 43.7 -59.2 -42.8 36.2 25.4 62.3 327 332 A W H ><>S+ 0 0 20 -4,-1.5 5,-2.8 -5,-0.2 3,-1.7 0.903 109.2 56.7 -71.3 -38.9 34.8 28.9 62.4 328 333 A Q H ><5S+ 0 0 83 -4,-2.4 3,-0.9 1,-0.3 -2,-0.2 0.882 108.7 48.9 -56.1 -35.9 31.2 27.7 63.0 329 334 A A T 3<5S+ 0 0 51 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.489 109.4 53.7 -80.6 -7.4 32.7 25.9 66.1 330 335 A S T < 5S- 0 0 46 -3,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.123 130.6 -86.0-113.5 14.1 34.4 29.2 67.1 331 336 A G T < 5S+ 0 0 76 -3,-0.9 2,-0.5 1,-0.1 -3,-0.2 0.612 96.0 109.8 94.1 14.4 31.3 31.4 67.0 332 337 A L < - 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0 0 4 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.837 46.0-129.6 -94.6 116.2 51.2 32.5 26.3 484 126 B P - 0 0 15 0, 0.0 -24,-2.3 0, 0.0 2,-0.3 -0.283 36.3-167.2 -52.7 145.1 54.9 31.6 26.3 485 127 B F B -y 460 0G 10 208,-0.3 2,-0.2 -26,-0.2 -24,-0.2 -0.999 22.9-115.3-148.8 149.1 56.9 34.4 27.9 486 128 B V S S+ 0 0 0 -26,-2.2 204,-0.1 -2,-0.3 154,-0.1 -0.480 75.2 12.8 -72.5 139.3 60.4 35.8 28.4 487 129 B G S S- 0 0 3 202,-0.3 153,-0.2 -2,-0.2 -2,-0.1 -0.298 100.6 -12.5 95.8-173.2 61.8 36.1 31.9 488 130 B S - 0 0 1 153,-0.3 150,-0.1 173,-0.3 -16,-0.1 -0.205 63.6-123.0 -75.2 157.2 60.9 34.8 35.3 489 131 B D > - 0 0 23 148,-0.4 4,-2.5 4,-0.0 5,-0.3 0.021 42.0 -70.6 -91.1-167.0 57.5 33.3 36.2 490 132 B V H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.932 124.8 35.9 -57.8 -60.4 54.9 34.1 38.8 491 133 B L H > S+ 0 0 30 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.930 119.3 48.6 -62.5 -49.8 56.5 33.2 42.1 492 134 B S H > S+ 0 0 8 145,-0.3 4,-2.6 2,-0.2 5,-0.2 0.915 113.4 47.0 -58.6 -45.4 60.1 34.3 41.2 493 135 B S H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.959 116.2 44.9 -62.4 -47.7 58.9 37.6 39.8 494 136 B A H X S+ 0 0 3 -4,-2.6 4,-1.1 -5,-0.3 -2,-0.2 0.910 115.5 47.3 -61.3 -45.7 56.8 38.3 42.9 495 137 B A H < S+ 0 0 3 -4,-3.4 7,-0.5 1,-0.2 -1,-0.2 0.848 112.0 48.7 -67.2 -34.9 59.5 37.2 45.3 496 138 B C H < S+ 0 0 11 -4,-2.6 163,-0.4 -5,-0.2 -1,-0.2 0.823 109.7 53.8 -76.0 -27.2 62.3 39.2 43.6 497 139 B X H < S+ 0 0 20 -4,-1.8 2,-1.0 -5,-0.2 50,-0.5 0.729 96.3 71.0 -77.1 -23.6 60.1 42.2 43.7 498 140 B D X - 0 0 6 -4,-1.1 4,-2.8 1,-0.2 5,-0.3 -0.824 68.8-165.1 -96.6 99.7 59.4 42.0 47.4 499 141 B K H > S+ 0 0 22 46,-2.4 4,-2.5 -2,-1.0 5,-0.2 0.847 87.3 56.2 -53.8 -38.7 62.8 43.0 48.9 500 142 B D H > S+ 0 0 6 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.963 112.7 39.4 -58.7 -51.7 61.7 41.6 52.3 501 143 B V H > S+ 0 0 6 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.899 115.0 52.6 -64.5 -43.6 60.9 38.1 50.8 502 144 B A H X S+ 0 0 10 -4,-2.8 4,-2.5 -7,-0.5 -1,-0.2 0.925 110.6 48.4 -58.6 -47.9 63.9 38.1 48.5 503 145 B K H X S+ 0 0 8 -4,-2.5 4,-2.9 -5,-0.3 5,-0.2 0.886 109.7 51.1 -62.1 -38.6 66.2 38.9 51.4 504 146 B R H X S+ 0 0 31 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.890 112.3 47.4 -70.4 -36.1 64.8 36.2 53.7 505 147 B L H X S+ 0 0 3 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.908 113.0 47.6 -66.5 -44.5 65.3 33.6 50.9 506 148 B L H <>S+ 0 0 4 -4,-2.5 5,-2.1 2,-0.2 4,-0.4 0.939 113.0 48.9 -62.2 -47.0 68.9 34.8 50.2 507 149 B R H ><5S+ 0 0 106 -4,-2.9 3,-1.4 1,-0.2 -1,-0.2 0.901 108.5 53.8 -56.7 -42.7 69.7 34.7 54.0 508 150 B D H 3<5S+ 0 0 34 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.857 105.1 55.2 -62.9 -32.9 68.1 31.2 54.2 509 151 B A T 3<5S- 0 0 44 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.530 121.6-107.9 -77.1 -6.9 70.5 30.1 51.4 510 152 B G T < 5S+ 0 0 64 -3,-1.4 -3,-0.2 -4,-0.4 2,-0.2 0.579 75.4 135.4 90.5 9.6 73.5 31.3 53.4 511 153 B L < - 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