==== 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 03-OCT-09 3K3P . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR Y.LU . 635 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26739.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 450 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 17.0 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 . 4 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 . 2 0.3 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 . 62 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 0 6 0 0 4 0 0 4 0 0 1 1 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 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 0 PARALLEL BRIDGES PER LADDER . 0 6 4 0 6 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 0 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 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 0 224 0, 0.0 2,-0.4 0, 0.0 33,-0.2 0.000 360.0 360.0 360.0 -19.4 16.0 61.2 16.6 2 4 A E E -a 34 0A 56 31,-2.1 33,-2.8 82,-0.0 2,-0.7 -0.945 360.0-131.0-109.9 138.9 18.2 59.3 19.2 3 5 A T E -a 35 0A 27 -2,-0.4 82,-2.7 31,-0.2 2,-0.5 -0.791 21.5-170.5 -81.8 114.5 17.3 58.4 22.8 4 6 A L E -ab 36 85A 1 31,-2.7 33,-2.9 -2,-0.7 2,-0.6 -0.910 10.1-154.0 -97.1 126.6 20.0 59.4 25.3 5 7 A V E -ab 37 86A 0 80,-2.3 82,-2.9 -2,-0.5 2,-0.7 -0.888 11.3-161.3-100.2 117.8 19.5 58.0 28.9 6 8 A L E -ab 38 87A 0 31,-2.6 33,-2.0 -2,-0.6 2,-0.4 -0.887 4.9-168.2-109.4 104.0 21.3 60.5 31.2 7 9 A L E +ab 39 88A 0 80,-1.2 82,-3.2 -2,-0.7 2,-0.3 -0.808 17.9 165.0 -91.6 134.1 22.0 58.8 34.6 8 10 A Y E +ab 40 89A 0 31,-2.0 33,-2.8 -2,-0.4 2,-0.7 -0.926 35.7 40.6-147.9 163.8 23.1 61.3 37.2 9 11 A G E +a 41 0A 1 80,-0.6 82,-0.4 -2,-0.3 9,-0.2 -0.881 63.0 176.4 100.6-111.2 23.5 61.5 40.9 10 12 A G - 0 0 4 31,-1.9 35,-0.1 -2,-0.7 84,-0.1 -0.288 43.7 -83.9 95.5-177.8 25.0 58.4 42.4 11 13 A R S S+ 0 0 61 82,-0.3 -1,-0.1 83,-0.1 83,-0.1 0.663 88.4 99.3-107.2 -16.7 26.1 57.1 45.8 12 14 A S S > S- 0 0 11 81,-0.5 3,-1.2 79,-0.2 80,-0.1 0.033 87.7-105.5 -64.9 169.6 29.7 58.5 45.9 13 15 A A T 3 S+ 0 0 79 1,-0.2 3,-0.5 2,-0.1 4,-0.2 0.738 119.7 63.7 -67.3 -16.6 31.0 61.7 47.7 14 16 A E T 3> S+ 0 0 86 77,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.224 71.0 106.8 -94.2 12.8 31.1 63.2 44.1 15 17 A R H <> S+ 0 0 42 -3,-1.2 4,-1.2 2,-0.2 -1,-0.2 0.687 71.7 54.1 -71.8 -26.7 27.4 62.9 43.6 16 18 A D H > S+ 0 0 99 -3,-0.5 4,-1.5 2,-0.2 -1,-0.2 0.913 109.9 48.9 -75.7 -43.0 26.5 66.7 44.0 17 19 A V H > S+ 0 0 65 1,-0.2 4,-3.0 2,-0.2 268,-0.2 0.819 104.8 61.6 -53.0 -38.1 29.1 67.6 41.2 18 20 A S H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.917 101.6 50.0 -60.5 -43.3 27.4 64.8 39.2 19 21 A V H X S+ 0 0 11 -4,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.919 110.4 51.5 -61.4 -43.5 24.1 66.7 39.2 20 22 A L H X S+ 0 0 98 -4,-1.5 4,-2.4 1,-0.2 -2,-0.2 0.944 111.3 45.9 -59.0 -50.9 25.9 69.8 38.1 21 23 A S H X S+ 0 0 0 -4,-3.0 4,-3.1 1,-0.2 -1,-0.2 0.857 112.5 51.3 -56.8 -37.7 27.6 68.0 35.1 22 24 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.843 110.0 49.2 -72.3 -36.0 24.3 66.3 34.1 23 25 A E H X S+ 0 0 21 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.902 113.7 46.0 -63.9 -43.8 22.6 69.8 34.1 24 26 A S H X S+ 0 0 30 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.933 113.0 50.6 -69.2 -40.2 25.5 71.2 32.0 25 27 A V H X S+ 0 0 0 -4,-3.1 4,-1.3 1,-0.2 -1,-0.2 0.882 110.1 50.5 -60.7 -38.6 25.3 68.1 29.6 26 28 A M H < S+ 0 0 0 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.797 112.8 44.2 -76.9 -26.2 21.5 68.5 29.3 27 29 A R H < S+ 0 0 96 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.703 115.6 49.2 -84.0 -22.5 21.7 72.2 28.4 28 30 A A H < S+ 0 0 26 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.1 0.675 87.5 104.2 -89.1 -19.3 24.7 71.7 25.9 29 31 A I S < S- 0 0 7 -4,-1.3 2,-1.0 -5,-0.2 273,-0.1 -0.296 75.5-122.0 -65.9 143.3 23.2 68.8 24.0 30 32 A N >> - 0 0 50 272,-0.3 3,-1.6 1,-0.2 4,-0.8 -0.760 19.7-165.6 -80.3 109.8 21.8 69.4 20.6 31 33 A Y T 34 S+ 0 0 22 -2,-1.0 -1,-0.2 1,-0.3 -2,-0.0 0.721 79.7 80.0 -69.3 -20.2 18.1 68.3 20.7 32 34 A D T 34 S+ 0 0 127 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.875 109.3 29.3 -44.1 -35.0 17.9 68.3 16.9 33 35 A N T <4 S+ 0 0 62 -3,-1.6 -31,-2.1 1,-0.1 2,-0.4 0.659 120.3 52.2-108.0 -16.7 19.6 64.9 17.3 34 36 A F E < -a 2 0A 5 -4,-0.8 2,-0.5 -33,-0.2 -31,-0.2 -0.968 47.4-157.6-132.7 140.2 18.4 63.6 20.7 35 37 A L E -a 3 0A 55 -33,-2.8 -31,-2.7 -2,-0.4 2,-0.6 -0.941 35.2-150.1 -89.1 127.9 15.5 62.9 23.0 36 38 A V E -aC 4 53A 2 17,-2.7 17,-2.7 -2,-0.5 2,-0.5 -0.924 14.7-171.1-109.3 114.2 17.0 63.0 26.5 37 39 A K E -aC 5 52A 34 -33,-2.9 -31,-2.6 -2,-0.6 2,-0.3 -0.922 14.8-156.0-101.8 119.6 15.5 60.8 29.3 38 40 A T E -a 6 0A 0 13,-1.3 12,-1.7 -2,-0.5 2,-0.4 -0.722 13.2-175.7-101.9 149.1 16.9 61.5 32.8 39 41 A Y E -aC 7 49A 10 -33,-2.0 -31,-2.0 -2,-0.3 2,-0.5 -0.985 15.4-145.4-143.0 126.3 17.1 59.3 35.8 40 42 A F E -aC 8 48A 2 8,-2.7 8,-3.8 -2,-0.4 2,-0.6 -0.805 6.2-153.5 -92.3 131.0 18.4 60.3 39.3 41 43 A I E -aC 9 47A 11 -33,-2.8 -31,-1.9 -2,-0.5 6,-0.2 -0.947 23.4-139.0-100.4 124.1 20.2 57.6 41.3 42 44 A T > - 0 0 5 4,-3.0 3,-1.8 -2,-0.6 23,-0.0 -0.258 23.6-101.1 -79.8 172.5 19.8 58.5 44.9 43 45 A Q T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 -34,-0.0 0.743 125.6 52.0 -64.7 -28.4 22.4 58.3 47.6 44 46 A A T 3 S- 0 0 43 2,-0.1 -1,-0.3 -34,-0.0 -33,-0.1 0.377 126.1-102.5 -88.2 -3.3 20.9 55.0 48.8 45 47 A G S < S+ 0 0 7 -3,-1.8 -2,-0.1 1,-0.3 2,-0.1 0.537 71.7 145.8 101.7 7.0 21.1 53.7 45.3 46 48 A D - 0 0 58 -36,-0.1 -4,-3.0 1,-0.1 2,-0.5 -0.486 45.9-129.1 -81.7 151.9 17.5 54.1 44.2 47 49 A F E -CD 41 74A 2 27,-0.6 27,-2.6 -6,-0.2 2,-0.6 -0.878 23.5-168.7-100.3 120.9 16.5 54.9 40.6 48 50 A I E -CD 40 73A 4 -8,-3.8 -8,-2.7 -2,-0.5 2,-0.4 -0.941 18.5-136.4-113.9 124.0 14.2 57.9 40.2 49 51 A K E +C 39 0A 59 23,-2.8 -10,-0.2 -2,-0.6 2,-0.2 -0.579 38.8 162.7 -70.6 121.5 12.5 58.7 36.8 50 52 A T E - 0 0 9 -12,-1.7 -12,-0.4 -2,-0.4 12,-0.1 -0.644 40.8 -16.6-129.7-174.0 12.7 62.5 36.4 51 53 A Q E - 0 0 66 -2,-0.2 -13,-1.3 -14,-0.1 2,-0.4 0.154 44.8-156.6 -42.5 130.3 12.3 64.9 33.4 52 54 A E E -C 37 0A 89 -15,-0.2 2,-0.5 -3,-0.1 -15,-0.2 -0.857 15.7-159.2 -89.8 135.2 12.5 63.8 29.7 53 55 A F E +C 36 0A 16 -17,-2.7 -17,-2.7 -2,-0.4 3,-0.1 -0.989 26.8 173.1-122.6 126.3 13.4 66.7 27.4 54 56 A D S S+ 0 0 130 -2,-0.5 2,-0.3 -19,-0.2 -1,-0.1 0.416 79.7 31.0 -95.3 -3.7 12.7 66.8 23.6 55 57 A S S S- 0 0 75 -19,-0.1 -19,-0.1 -23,-0.0 -1,-0.1 -0.951 105.9 -66.0-149.9 164.6 13.9 70.4 23.5 56 58 A Q - 0 0 131 -2,-0.3 2,-0.1 -3,-0.1 -29,-0.1 -0.301 47.1-148.9 -59.3 127.4 16.5 72.6 25.2 57 59 A P 0 0 4 0, 0.0 -1,-0.0 0, 0.0 -4,-0.0 -0.448 360.0 360.0 -77.8 169.1 15.7 73.3 29.0 58 60 A S 0 0 127 -2,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.931 360.0 360.0-152.8 360.0 16.8 76.6 30.6 59 ! 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 60 63 A D 0 0 100 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 90.8 14.8 73.6 34.9 61 64 A K - 0 0 174 -3,-0.1 2,-0.2 3,-0.0 3,-0.1 -0.772 360.0-128.9-100.4 143.8 16.6 71.8 37.8 62 65 A L - 0 0 5 -2,-0.3 -43,-0.0 1,-0.1 -39,-0.0 -0.518 44.1 -83.8 -81.6 163.0 17.6 68.1 37.9 63 66 A M - 0 0 15 -2,-0.2 2,-0.3 -15,-0.1 -1,-0.1 -0.250 44.4-168.6 -69.7 153.4 16.6 66.1 41.1 64 67 A T > - 0 0 47 -3,-0.1 3,-1.1 -24,-0.1 4,-0.1 -0.798 41.3 -97.1-133.7 172.1 18.7 66.1 44.2 65 68 A N T 3 S+ 0 0 44 -2,-0.3 3,-0.2 1,-0.3 -2,-0.0 0.635 124.7 54.7 -71.0 -11.4 18.7 64.0 47.4 66 69 A D T 3 S+ 0 0 160 1,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.531 111.4 45.9 -88.6 -19.4 16.6 66.8 49.1 67 70 A T S < S+ 0 0 76 -3,-1.1 -2,-0.2 2,-0.0 -1,-0.1 0.060 72.8 150.2-120.7 29.0 14.0 66.7 46.3 68 71 A I - 0 0 66 -3,-0.2 2,-0.5 -5,-0.1 3,-0.1 -0.286 34.6-150.8 -61.6 138.5 13.2 63.0 45.7 69 72 A I > - 0 0 77 1,-0.1 3,-2.0 -20,-0.1 4,-0.1 -0.956 7.0-159.1-110.7 106.3 9.7 62.3 44.5 70 73 A A G > S+ 0 0 82 -2,-0.5 3,-1.7 1,-0.3 -1,-0.1 0.796 87.0 58.9 -62.7 -32.5 9.0 58.8 45.8 71 74 A S G 3 S+ 0 0 110 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.662 98.4 63.0 -69.7 -15.3 6.2 58.0 43.3 72 75 A Q G < S+ 0 0 75 -3,-2.0 -23,-2.8 2,-0.1 -1,-0.3 0.370 76.4 120.4 -89.8 3.0 8.7 58.6 40.5 73 76 A K E < -D 48 0A 116 -3,-1.7 2,-0.3 -25,-0.3 -25,-0.2 -0.445 43.8-170.8 -66.1 137.7 10.9 55.6 41.7 74 77 A I E -D 47 0A 38 -27,-2.6 -27,-0.6 -2,-0.1 -2,-0.1 -0.817 35.0 -90.3-121.4 165.1 11.4 52.9 39.1 75 78 A K > - 0 0 85 -2,-0.3 3,-2.4 1,-0.1 4,-0.2 -0.678 45.3-123.4 -65.2 124.7 12.8 49.4 38.9 76 79 A P G > S+ 0 0 27 0, 0.0 3,-1.4 0, 0.0 4,-0.1 0.809 109.7 56.5 -46.0 -36.2 16.5 50.0 38.0 77 80 A S G > S+ 0 0 6 1,-0.3 3,-1.8 2,-0.1 -2,-0.0 0.669 87.3 81.4 -76.5 -11.1 16.3 47.8 34.8 78 81 A D G < + 0 0 60 -3,-2.4 -1,-0.3 1,-0.3 -3,-0.0 0.482 69.3 79.2 -75.7 -1.1 13.4 50.0 33.6 79 82 A I G < S+ 0 0 1 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.1 0.727 75.5 112.5 -63.7 -17.7 15.9 52.5 32.3 80 83 A Y < + 0 0 98 -3,-1.8 2,-0.3 -4,-0.1 28,-0.0 -0.326 35.2 157.9 -68.2 132.7 16.1 50.0 29.5 81 84 A E > - 0 0 56 3,-0.1 3,-1.9 -2,-0.1 -76,-0.1 -0.954 48.5 -99.8-150.9 130.9 14.9 50.9 25.9 82 85 A E T 3 S+ 0 0 147 -2,-0.3 3,-0.1 1,-0.3 27,-0.1 -0.251 105.1 4.2 -52.4 132.3 16.0 49.3 22.7 83 86 A E T 3 S+ 0 0 169 1,-0.2 -1,-0.3 -81,-0.1 -80,-0.2 0.391 92.9 135.2 69.3 7.4 18.6 51.4 21.0 84 87 A A < - 0 0 0 -3,-1.9 2,-0.5 -82,-0.1 -1,-0.2 -0.495 47.2-139.9 -80.5 147.7 19.0 54.1 23.7 85 88 A V E -b 4 0A 2 -82,-2.7 -80,-2.3 -2,-0.2 2,-0.4 -0.942 11.7-137.3-112.1 127.7 22.5 55.1 24.6 86 89 A V E -be 5 111A 0 24,-3.1 26,-2.6 -2,-0.5 -80,-0.2 -0.682 12.0-167.5 -87.9 132.8 23.4 55.7 28.3 87 90 A F E -b 6 0A 0 -82,-2.9 -80,-1.2 -2,-0.4 2,-1.0 -0.927 13.5-158.9-108.9 98.2 25.5 58.7 29.3 88 91 A P E -b 7 0A 1 0, 0.0 2,-1.5 0, 0.0 -80,-0.2 -0.696 7.7-171.5 -83.0 103.8 26.4 57.9 33.0 89 92 A V E +b 8 0A 0 -82,-3.2 -80,-0.6 -2,-1.0 2,-0.4 -0.589 39.3 132.5 -94.7 70.5 27.3 61.2 34.4 90 93 A L - 0 0 1 -2,-1.5 2,-0.3 5,-0.3 -80,-0.1 -0.981 39.2-160.0-129.6 131.9 28.5 59.7 37.6 91 94 A H - 0 0 12 -2,-0.4 -77,-0.4 -82,-0.4 -79,-0.2 -0.835 51.5 -1.4-117.3 152.2 31.9 60.5 39.3 92 95 A G S >> S+ 0 0 7 -2,-0.3 4,-2.9 190,-0.2 3,-2.1 -0.159 112.8 10.3 63.7-160.0 34.0 58.5 41.9 93 96 A P T 34 S+ 0 0 55 0, 0.0 -81,-0.5 0, 0.0 -82,-0.3 -0.149 134.7 14.1 -55.0 130.3 32.9 55.1 43.3 94 97 A M T 34 S+ 0 0 35 -83,-0.1 -83,-0.1 -84,-0.1 -2,-0.1 0.589 129.7 55.2 73.7 10.5 30.0 53.5 41.6 95 98 A G T <4 S+ 0 0 3 -3,-2.1 -5,-0.3 -5,-0.1 -3,-0.2 0.369 124.3 17.6-128.6 -31.5 30.3 55.9 38.8 96 99 A E S < S+ 0 0 18 -4,-2.9 27,-0.3 -5,-0.1 185,-0.1 0.410 104.9 79.9-121.0 1.7 33.9 55.2 37.8 97 100 A D S S- 0 0 22 -5,-0.5 23,-0.1 25,-0.1 -1,-0.1 0.298 107.4-101.8 -99.1 14.9 34.8 51.9 39.4 98 101 A G S > S+ 0 0 0 21,-0.1 4,-1.6 16,-0.1 326,-0.1 0.364 94.8 109.1 83.7 2.6 33.1 49.8 36.7 99 102 A S H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 329,-0.2 0.940 82.1 43.9 -76.9 -45.7 29.9 49.0 38.7 100 103 A I H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.864 113.4 53.1 -61.3 -36.0 27.6 51.1 36.6 101 104 A Q H > S+ 0 0 7 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.909 109.9 47.7 -65.0 -39.2 29.4 49.8 33.4 102 105 A G H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 323,-0.2 0.882 109.8 53.0 -69.3 -39.9 28.8 46.2 34.5 103 106 A F H X S+ 0 0 0 -4,-2.2 4,-2.3 321,-0.2 -1,-0.2 0.915 112.0 44.6 -60.0 -47.2 25.1 47.0 35.3 104 107 A L H <>S+ 0 0 0 -4,-2.2 5,-2.8 2,-0.2 4,-0.3 0.814 110.5 54.2 -71.9 -33.0 24.6 48.5 31.8 105 108 A E H ><5S+ 0 0 15 -4,-2.1 3,-0.9 3,-0.2 -2,-0.2 0.929 109.9 47.7 -60.1 -43.2 26.4 45.6 30.1 106 109 A V H 3<5S+ 0 0 13 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.909 111.9 49.5 -66.8 -43.2 24.1 43.2 31.9 107 110 A L T 3<5S- 0 0 10 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.457 114.3-124.3 -65.4 -9.1 21.1 45.4 30.8 108 111 A K T < 5 + 0 0 59 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.910 59.3 143.5 66.5 46.0 22.6 45.2 27.3 109 112 A M < - 0 0 3 -5,-2.8 -1,-0.2 -27,-0.1 -24,-0.1 -0.948 53.5-118.8-121.5 138.5 22.8 48.9 26.7 110 113 A P - 0 0 11 0, 0.0 -24,-3.1 0, 0.0 2,-0.4 -0.391 39.7-172.8 -61.2 145.0 25.4 51.0 24.9 111 114 A Y B -e 86 0A 6 201,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.993 24.7-110.1-145.8 150.5 27.0 53.5 27.2 112 115 A V S S+ 0 0 1 -26,-2.6 2,-0.2 -2,-0.4 197,-0.1 -0.577 74.6 21.6 -74.6 132.6 29.4 56.4 27.0 113 116 A G S S- 0 0 8 -2,-0.3 -2,-0.1 195,-0.3 169,-0.1 -0.525 94.9 -16.7 116.6-165.6 32.9 56.0 28.4 114 117 A T - 0 0 2 167,-0.4 144,-0.1 147,-0.3 -16,-0.1 -0.336 64.2-110.9 -76.5 159.8 35.4 53.4 29.3 115 118 A N > - 0 0 46 142,-0.4 4,-1.8 4,-0.0 5,-0.1 0.160 39.2 -85.5 -73.8-170.7 34.6 49.7 29.9 116 119 A I H > S+ 0 0 6 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.965 121.9 43.3 -70.8 -52.1 34.7 47.6 33.1 117 120 A L H > S+ 0 0 29 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.931 116.7 45.0 -56.5 -49.7 38.4 46.7 33.2 118 121 A S H > S+ 0 0 0 139,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.880 113.0 53.0 -72.3 -28.5 39.8 50.0 32.2 119 122 A S H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.932 113.6 40.4 -62.8 -52.2 37.4 51.8 34.7 120 123 A S H X S+ 0 0 4 -4,-2.1 4,-1.1 2,-0.2 -2,-0.2 0.903 118.2 47.5 -67.7 -41.3 38.4 49.7 37.8 121 124 A V H >< S+ 0 0 4 -4,-2.5 3,-1.3 -5,-0.3 7,-0.6 0.970 112.8 48.4 -62.2 -48.7 42.0 49.7 36.9 122 125 A A H 3< S+ 0 0 8 -4,-2.3 157,-0.3 1,-0.3 -2,-0.2 0.833 111.8 50.8 -64.3 -30.5 42.0 53.5 36.2 123 126 A M H 3< S+ 0 0 48 -4,-1.9 2,-0.8 -27,-0.3 -1,-0.3 0.683 100.5 70.0 -74.2 -26.1 40.1 54.0 39.6 124 127 A D S+ 0 0 19 -2,-0.8 4,-2.5 1,-0.2 5,-0.3 0.870 83.2 58.4 -61.9 -39.3 45.9 53.9 41.5 126 129 A I H > S+ 0 0 4 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.969 112.3 40.6 -55.6 -46.0 48.1 51.0 42.8 127 130 A T H > S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.914 114.3 52.1 -69.9 -47.4 47.1 48.9 39.7 128 131 A T H X S+ 0 0 7 -4,-2.6 4,-2.7 -7,-0.6 -1,-0.2 0.913 111.4 47.1 -48.6 -51.2 47.3 51.8 37.3 129 132 A N H X S+ 0 0 1 -4,-2.5 4,-2.7 1,-0.2 5,-0.3 0.915 113.2 48.7 -61.3 -44.5 50.9 52.6 38.5 130 133 A Q H X S+ 0 0 11 -4,-2.3 4,-1.5 -5,-0.3 -1,-0.2 0.886 113.7 46.0 -64.6 -40.8 52.0 49.0 38.3 131 134 A V H X S+ 0 0 4 -4,-2.6 4,-3.7 2,-0.2 5,-0.3 0.969 116.4 45.2 -65.7 -47.6 50.6 48.5 34.8 132 135 A L H X S+ 0 0 1 -4,-2.7 4,-1.7 1,-0.2 6,-0.4 0.823 112.6 48.4 -69.0 -42.5 52.1 51.8 33.6 133 136 A E H < S+ 0 0 92 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.829 118.5 44.3 -62.6 -36.7 55.5 51.3 35.1 134 137 A S H < S+ 0 0 63 -4,-1.5 -2,-0.2 -5,-0.3 -3,-0.2 0.972 126.3 26.2 -69.0 -55.8 55.5 47.8 33.7 135 138 A A H < S+ 0 0 48 -4,-3.7 2,-0.3 -5,-0.2 -3,-0.2 0.551 123.7 28.5 -88.6 -10.7 54.2 48.5 30.1 136 139 A T < - 0 0 23 -4,-1.7 112,-0.0 -5,-0.3 116,-0.0 -0.817 66.7-121.3-138.0-179.1 55.3 52.2 29.6 137 140 A T + 0 0 122 -2,-0.3 -4,-0.1 2,-0.1 111,-0.1 0.097 64.0 131.8-109.5 18.7 57.8 54.9 30.4 138 141 A I - 0 0 5 -6,-0.4 2,-0.3 110,-0.1 -2,-0.1 -0.576 59.7-125.6 -72.1 125.0 55.2 57.2 31.8 139 142 A P - 0 0 46 0, 0.0 137,-3.7 0, 0.0 2,-0.3 -0.619 22.9-152.1 -77.1 137.3 56.5 58.6 35.2 140 143 A Q B -f 276 0B 10 -2,-0.3 137,-0.2 135,-0.2 2,-0.1 -0.691 31.1 -92.8-104.8 151.2 54.0 58.0 38.1 141 144 A V - 0 0 4 135,-1.3 -1,-0.1 -2,-0.3 62,-0.0 -0.480 61.8 -91.7 -61.5 137.0 53.8 60.3 41.2 142 145 A A + 0 0 43 -2,-0.1 60,-2.6 59,-0.1 2,-0.3 -0.292 66.4 156.4 -57.5 138.4 56.1 58.5 43.8 143 146 A Y E -L 201 0C 30 58,-0.2 2,-0.4 -3,-0.1 58,-0.2 -0.962 37.0-139.7-155.0 164.9 54.1 56.1 45.9 144 147 A V E -L 200 0C 2 56,-2.7 56,-2.8 -2,-0.3 2,-0.3 -0.998 17.9-144.3-130.3 139.4 54.2 52.9 48.1 145 148 A A E -L 199 0C 17 -2,-0.4 2,-0.4 54,-0.2 54,-0.2 -0.787 12.2-163.1 -99.6 141.8 51.6 50.2 48.0 146 149 A L E -L 198 0C 5 52,-2.4 52,-3.4 -2,-0.3 2,-0.5 -0.995 5.0-168.8-130.6 121.8 50.7 48.4 51.2 147 150 A I E > -L 197 0C 25 -2,-0.4 3,-2.6 50,-0.2 50,-0.2 -0.949 39.6-104.1-102.4 122.7 48.8 45.0 51.3 148 151 A E T 3 S+ 0 0 78 48,-3.4 48,-0.1 -2,-0.5 49,-0.0 -0.313 111.8 43.9 -45.0 128.0 47.6 44.0 54.7 149 152 A G T 3 S+ 0 0 68 1,-0.5 -1,-0.3 428,-0.0 3,-0.1 -0.227 81.7 119.1 113.6 -41.1 50.0 41.2 55.9 150 153 A E S < S- 0 0 70 -3,-2.6 -1,-0.5 1,-0.1 2,-0.1 -0.326 81.9 -96.3 -57.3 133.2 53.2 43.1 54.8 151 154 A P > - 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0 0 10 -2,-0.4 -77,-0.4 -82,-0.4 -79,-0.2 -0.811 51.8 -1.4-117.9 148.1 31.9 31.3 34.3 414 95 B G S >> S+ 0 0 3 -2,-0.3 4,-2.2 191,-0.2 3,-1.9 -0.190 111.7 9.1 67.0-161.2 33.9 33.3 31.8 415 96 B P T 34 S+ 0 0 54 0, 0.0 -81,-0.5 0, 0.0 -82,-0.2 -0.134 135.9 14.1 -55.8 138.7 32.9 36.7 30.3 416 97 B M T 34 S+ 0 0 32 -83,-0.1 -2,-0.1 1,-0.1 -83,-0.0 0.498 131.4 58.7 68.3 7.8 29.8 38.3 31.9 417 98 B G T <4 S+ 0 0 2 -3,-1.9 -5,-0.3 -85,-0.1 -3,-0.2 0.538 122.8 11.6-134.3 -29.4 30.4 35.8 34.6 418 99 B E S < S+ 0 0 18 -4,-2.2 27,-0.2 -5,-0.2 186,-0.1 0.201 105.8 85.3-133.7 14.2 33.9 36.5 35.8 419 100 B D S S- 0 0 31 -5,-0.4 23,-0.1 25,-0.1 -302,-0.1 0.284 104.7-102.8-111.5 10.0 34.7 39.8 34.2 420 101 B G S > S+ 0 0 0 21,-0.1 4,-1.4 16,-0.1 -318,-0.2 0.379 96.5 106.4 82.2 2.3 33.1 42.1 36.9 421 102 B S H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -315,-0.2 0.952 83.3 43.8 -75.7 -45.5 29.9 42.9 34.9 422 103 B I H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.886 114.2 50.9 -59.7 -41.7 27.7 40.6 37.0 423 104 B Q H > S+ 0 0 6 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.871 110.6 49.5 -66.4 -36.9 29.3 41.9 40.2 424 105 B G H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -321,-0.2 0.864 109.3 51.2 -69.8 -35.2 28.8 45.5 39.0 425 106 B F H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.915 112.4 46.0 -70.3 -43.4 25.1 44.8 38.2 426 107 B L H <>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 -2,-0.2 0.836 110.2 53.8 -69.0 -35.1 24.5 43.3 41.7 427 108 B E H ><5S+ 0 0 14 -4,-2.0 3,-1.1 3,-0.2 -2,-0.2 0.935 108.8 48.9 -61.9 -44.2 26.4 46.1 43.4 428 109 B V H 3<5S+ 0 0 13 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.867 111.9 49.0 -61.9 -37.7 24.1 48.6 41.6 429 110 B L T 3<5S- 0 0 11 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.412 114.9-125.1 -76.0 -8.0 21.1 46.5 42.8 430 111 B K T < 5 + 0 0 64 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.944 58.2 144.0 65.7 51.5 22.6 46.6 46.3 431 112 B M < - 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