==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 28-JUN-12 4FU0 . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE 7; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR D.MEZIANE-CHERIF,F.A.SAUL,A.HAOUZ,P.COURVALIN . 686 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28899.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 481 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 128 18.7 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 . 6 0.9 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 . 1 0.1 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 . 53 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.5 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 5 0 0 2 4 2 3 3 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 . 1 2 10 4 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 2 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 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 Q 0 0 141 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 159.2 -24.8 -13.0 8.7 2 3 A N - 0 0 66 1,-0.1 2,-0.2 31,-0.1 33,-0.2 -0.256 360.0 -94.1 -57.9 151.9 -25.8 -16.8 8.9 3 4 A K E -a 35 0A 107 31,-0.9 33,-2.1 1,-0.1 2,-0.6 -0.496 36.8-130.2 -73.5 139.5 -27.2 -18.1 12.2 4 5 A K E -a 36 0A 46 31,-0.2 91,-2.8 -2,-0.2 92,-1.5 -0.851 24.7-171.7 -99.9 118.2 -24.7 -19.6 14.5 5 6 A I E -ab 37 96A 1 31,-2.9 33,-2.3 -2,-0.6 2,-0.5 -0.945 11.2-153.7-117.2 115.4 -25.6 -23.1 15.8 6 7 A A E -ab 38 97A 0 90,-2.5 92,-3.5 -2,-0.5 2,-0.5 -0.743 7.5-159.7 -85.2 127.1 -23.6 -24.9 18.5 7 8 A V E -ab 39 98A 0 31,-2.0 33,-2.7 -2,-0.5 2,-0.5 -0.956 8.6-155.7-106.6 122.7 -23.9 -28.7 18.4 8 9 A I E +ab 40 99A 0 90,-1.6 92,-2.6 -2,-0.5 2,-0.3 -0.879 21.9 165.8-107.4 125.8 -23.0 -30.3 21.7 9 10 A F E +a 41 0A 0 31,-2.4 33,-2.7 -2,-0.5 2,-0.6 -0.827 35.1 33.8-135.0 168.4 -21.8 -33.9 21.7 10 11 A G E +a 42 0A 1 90,-0.3 92,-0.3 -2,-0.3 33,-0.2 -0.792 63.3 175.0 95.9-124.0 -20.1 -36.5 23.8 11 12 A G - 0 0 7 31,-2.6 2,-2.0 -2,-0.6 5,-0.1 0.190 45.6 -76.5 102.5 152.4 -20.9 -36.3 27.4 12 13 A N S S+ 0 0 75 33,-0.1 2,-0.3 34,-0.1 93,-0.3 -0.521 91.8 97.3 -84.1 72.0 -20.3 -38.0 30.7 13 14 A S S > S- 0 0 20 -2,-2.0 3,-1.6 91,-0.1 4,-0.1 -0.972 85.2-108.4-150.0 164.6 -22.8 -40.8 30.2 14 15 A T T > S+ 0 0 70 -2,-0.3 3,-0.5 1,-0.3 4,-0.2 0.715 116.5 63.4 -70.1 -19.2 -22.8 -44.4 29.0 15 16 A E T 3> + 0 0 91 87,-0.5 4,-2.1 1,-0.2 87,-0.3 0.178 66.4 115.7 -89.0 16.7 -24.5 -43.3 25.8 16 17 A Y H <> S+ 0 0 18 -3,-1.6 4,-1.9 1,-0.2 -6,-0.3 0.849 72.6 57.1 -43.7 -42.9 -21.4 -41.2 24.9 17 18 A E H <> S+ 0 0 107 -3,-0.5 4,-1.9 1,-0.2 -1,-0.2 0.948 106.6 46.0 -58.4 -51.8 -20.8 -43.5 21.9 18 19 A V H > S+ 0 0 29 1,-0.2 4,-2.9 2,-0.2 297,-0.2 0.885 107.3 58.2 -64.0 -39.2 -24.2 -42.8 20.4 19 20 A S H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -1,-0.2 0.894 103.8 51.5 -60.3 -42.3 -23.9 -39.1 20.9 20 21 A L H X S+ 0 0 1 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.949 113.2 46.3 -57.3 -47.5 -20.7 -39.0 18.8 21 22 A Q H X S+ 0 0 52 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.878 112.8 49.1 -63.3 -39.5 -22.6 -40.9 16.1 22 23 A S H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.922 111.2 49.7 -66.4 -43.8 -25.7 -38.6 16.4 23 24 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.867 108.2 53.9 -61.0 -36.0 -23.6 -35.5 16.2 24 25 A S H X S+ 0 0 7 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.952 107.1 50.6 -69.3 -42.5 -21.8 -36.9 13.1 25 26 A A H X S+ 0 0 12 -4,-2.0 4,-1.1 1,-0.2 5,-0.2 0.943 111.9 48.2 -56.5 -44.6 -25.1 -37.4 11.3 26 27 A V H >X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 3,-0.6 0.940 110.0 52.5 -64.1 -41.9 -26.1 -33.8 12.2 27 28 A F H 3< S+ 0 0 16 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.896 112.3 43.3 -60.5 -41.5 -22.7 -32.5 11.0 28 29 A E H 3< S+ 0 0 139 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.585 121.7 36.8 -84.7 -9.4 -22.9 -34.1 7.6 29 30 A N H << S+ 0 0 56 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.542 88.4 102.9-118.5 -12.8 -26.6 -33.4 6.8 30 31 A I S < S- 0 0 9 -4,-1.9 2,-1.2 -5,-0.2 303,-0.1 -0.461 84.9-100.8 -74.3 146.1 -27.1 -29.9 8.2 31 32 A N > - 0 0 42 1,-0.2 4,-2.0 302,-0.1 3,-0.4 -0.527 36.5-177.3 -75.0 96.4 -27.2 -27.0 5.7 32 33 A T T 4 S+ 0 0 94 -2,-1.2 -1,-0.2 1,-0.2 5,-0.1 0.460 78.6 64.8 -73.1 -2.1 -23.8 -25.4 6.0 33 34 A N T 4 S+ 0 0 135 1,-0.1 -1,-0.2 3,-0.0 -31,-0.1 0.898 113.1 30.2 -80.0 -46.5 -24.8 -22.7 3.4 34 35 A K T 4 S+ 0 0 129 -3,-0.4 -31,-0.9 1,-0.1 2,-0.4 0.739 124.1 42.9 -82.1 -28.7 -27.5 -21.2 5.8 35 36 A F E < -a 3 0A 13 -4,-2.0 2,-0.5 -33,-0.2 -31,-0.2 -0.960 64.0-141.1-128.4 142.1 -25.9 -22.0 9.2 36 37 A D E -a 4 0A 62 -33,-2.1 -31,-2.9 -2,-0.4 2,-0.5 -0.852 27.5-141.3 -93.6 132.1 -22.4 -21.9 10.8 37 38 A I E -a 5 0A 33 -2,-0.5 -31,-0.2 -33,-0.2 -33,-0.1 -0.805 14.0-166.6-101.0 129.6 -21.7 -24.8 13.1 38 39 A I E -a 6 0A 14 -33,-2.3 -31,-2.0 -2,-0.5 2,-0.5 -0.932 16.4-150.4-108.5 103.7 -19.8 -24.6 16.4 39 40 A P E -a 7 0A 5 0, 0.0 12,-2.2 0, 0.0 2,-0.5 -0.654 13.9-174.3 -76.9 126.0 -18.9 -28.1 17.6 40 41 A I E -aC 8 50A 0 -33,-2.7 -31,-2.4 -2,-0.5 2,-0.4 -0.967 7.6-166.2-120.7 111.2 -18.8 -28.3 21.3 41 42 A G E -aC 9 49A 0 8,-2.0 8,-2.5 -2,-0.5 2,-0.5 -0.808 11.4-158.5-104.8 140.5 -17.5 -31.6 22.6 42 43 A I E -aC 10 48A 8 -33,-2.7 -31,-2.6 -2,-0.4 6,-0.2 -0.973 22.3-131.3-114.3 120.8 -17.7 -33.0 26.1 43 44 A T > - 0 0 16 4,-2.4 3,-1.5 -2,-0.5 -32,-0.2 -0.101 32.3 -97.1 -65.2 170.4 -15.2 -35.7 26.9 44 45 A R T 3 S+ 0 0 102 1,-0.3 -1,-0.1 2,-0.1 -28,-0.1 0.735 126.1 49.5 -62.1 -25.1 -16.4 -39.0 28.6 45 46 A S T 3 S- 0 0 72 -33,-0.1 -1,-0.3 2,-0.1 380,-0.2 0.340 126.6 -96.7-100.2 1.8 -15.3 -37.6 32.0 46 47 A G < + 0 0 4 -3,-1.5 378,-0.7 1,-0.3 2,-0.4 0.632 69.9 144.8 105.2 19.0 -17.2 -34.3 31.5 47 48 A E - 0 0 32 376,-0.2 -4,-2.4 377,-0.1 2,-0.4 -0.734 40.9-134.8 -91.7 137.3 -14.7 -31.6 30.2 48 49 A W E +C 42 0A 6 -2,-0.4 25,-1.6 25,-0.3 2,-0.3 -0.739 28.7 170.4 -98.6 134.3 -16.1 -29.1 27.7 49 50 A Y E -CD 41 72A 55 -8,-2.5 -8,-2.0 -2,-0.4 2,-0.6 -0.978 37.0-127.8-140.6 149.9 -14.2 -28.1 24.5 50 51 A H E -CD 40 71A 23 21,-3.1 21,-1.9 -2,-0.3 2,-0.6 -0.874 34.7-159.5 -87.5 125.0 -14.6 -26.1 21.3 51 52 A Y E + D 0 70A 0 -12,-2.2 19,-0.2 -2,-0.6 13,-0.1 -0.943 26.7 166.4-117.5 118.1 -13.5 -28.6 18.6 52 53 A T + 0 0 82 17,-2.7 18,-0.1 -2,-0.6 -1,-0.1 0.239 45.4 110.4-111.6 11.6 -12.4 -27.2 15.2 53 54 A G S S- 0 0 9 16,-0.5 2,-0.2 1,-0.2 -2,-0.1 0.087 81.7 -61.8 -73.8-169.7 -10.8 -30.4 14.0 54 55 A E > - 0 0 121 1,-0.1 3,-1.2 9,-0.0 4,-0.4 -0.544 41.8-126.8 -79.9 145.6 -12.0 -32.7 11.2 55 56 A K T >> S+ 0 0 88 1,-0.3 4,-1.4 -2,-0.2 3,-1.4 0.773 103.2 71.8 -66.2 -27.5 -15.3 -34.4 11.8 56 57 A E H 3> S+ 0 0 106 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.857 90.6 59.3 -56.6 -34.6 -13.9 -37.8 11.1 57 58 A K H <4>S+ 0 0 56 -3,-1.2 5,-3.0 1,-0.2 6,-1.6 0.709 100.5 57.5 -71.3 -18.6 -12.1 -37.7 14.5 58 59 A I H X45S+ 0 0 0 -3,-1.4 3,-0.9 -4,-0.4 -1,-0.2 0.942 107.1 47.1 -68.5 -52.2 -15.5 -37.3 16.1 59 60 A L H 3<5S+ 0 0 79 -4,-1.4 -2,-0.2 1,-0.2 -3,-0.1 0.951 118.1 39.7 -52.0 -56.7 -16.7 -40.6 14.5 60 61 A N T 3<5S- 0 0 76 -4,-2.3 -1,-0.2 -40,-0.1 -2,-0.2 0.438 113.0-116.5 -80.4 -0.4 -13.6 -42.6 15.5 61 62 A N T < 5S+ 0 0 58 -3,-0.9 -3,-0.2 -4,-0.3 -4,-0.1 0.909 84.5 111.2 67.8 48.6 -13.3 -41.0 19.0 62 63 A T >>< + 0 0 37 -5,-3.0 3,-1.4 -6,-0.1 4,-0.6 0.207 41.4 102.3-126.7 10.5 -10.0 -39.2 18.6 63 64 A W G >4 S+ 0 0 0 -6,-1.6 3,-0.8 1,-0.3 -5,-0.1 0.863 77.6 57.1 -62.6 -35.9 -11.3 -35.7 18.6 64 65 A F G 34 S+ 0 0 81 1,-0.2 -1,-0.3 -7,-0.2 -2,-0.1 0.430 102.2 55.7 -82.1 0.9 -10.3 -35.1 22.2 65 66 A E G <4 S+ 0 0 125 -3,-1.4 2,-2.1 1,-0.1 -1,-0.2 0.583 79.9 93.4 -97.0 -19.0 -6.6 -36.0 21.4 66 67 A D X< + 0 0 33 -3,-0.8 3,-1.8 -4,-0.6 -1,-0.1 -0.479 52.9 175.8 -82.4 74.5 -6.2 -33.3 18.7 67 68 A S G > S+ 0 0 94 -2,-2.1 3,-1.5 1,-0.3 -1,-0.2 0.759 70.9 61.2 -50.5 -40.0 -4.8 -30.6 20.9 68 69 A K G 3 S+ 0 0 204 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.802 110.7 42.6 -60.9 -29.0 -4.2 -28.0 18.2 69 70 A N G < S+ 0 0 51 -3,-1.8 -17,-2.7 -6,-0.1 -16,-0.5 0.160 102.3 78.0-107.4 15.1 -7.9 -28.0 17.4 70 71 A L E < +D 51 0A 33 -3,-1.5 -19,-0.2 -19,-0.2 -21,-0.0 -0.985 47.0 176.4-134.6 133.0 -9.4 -28.0 20.9 71 72 A C E -D 50 0A 30 -21,-1.9 -21,-3.1 -2,-0.4 -3,-0.0 -0.997 34.7-111.0-131.9 128.4 -9.8 -25.2 23.3 72 73 A P E -D 49 0A 56 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.235 39.1-169.3 -60.3 145.4 -11.6 -25.4 26.7 73 74 A V E -F 86 0B 3 -25,-1.6 2,-0.3 13,-0.2 349,-0.3 -0.940 17.9-168.3-133.8 155.8 -14.9 -23.5 27.0 74 75 A V E -F 85 0B 7 11,-1.6 11,-3.1 -2,-0.3 2,-0.5 -0.973 30.6-115.9-132.6 151.7 -17.4 -22.4 29.6 75 76 A V E -F 84 0B 0 -2,-0.3 345,-0.2 345,-0.3 9,-0.2 -0.745 32.4-126.6 -83.1 131.6 -20.9 -21.1 29.0 76 77 A S - 0 0 2 7,-2.0 7,-0.2 -2,-0.5 343,-0.1 -0.551 9.4-155.2 -73.6 143.2 -21.2 -17.5 30.2 77 78 A Q + 0 0 3 341,-0.3 2,-0.7 -2,-0.2 -1,-0.1 0.505 69.9 101.5 -87.9 -11.6 -24.1 -16.7 32.6 78 79 A N >> - 0 0 24 1,-0.2 3,-1.8 5,-0.1 4,-1.2 -0.679 62.7-156.9 -77.8 112.7 -24.0 -13.0 31.4 79 80 A R T 34 S+ 0 0 135 312,-0.8 -1,-0.2 -2,-0.7 313,-0.1 0.707 91.6 73.6 -64.6 -19.2 -26.9 -12.6 28.9 80 81 A S T 34 S+ 0 0 84 311,-0.2 -1,-0.3 1,-0.2 312,-0.1 0.881 100.4 41.3 -47.2 -46.0 -24.8 -9.7 27.6 81 82 A V T <4 S- 0 0 26 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.902 83.0-164.4 -81.3 -42.2 -22.4 -12.3 26.1 82 83 A K < + 0 0 73 -4,-1.2 12,-1.8 1,-0.2 2,-0.3 0.940 61.0 31.3 53.7 54.5 -24.9 -14.8 24.6 83 84 A G E S- G 0 93B 0 -5,-0.3 -7,-2.0 10,-0.2 2,-0.3 -0.982 93.8 -33.7 170.1-152.5 -22.4 -17.6 24.1 84 85 A F E -FG 75 92B 0 8,-2.2 8,-2.9 -2,-0.3 2,-0.6 -0.694 35.3-137.5-100.5 149.0 -19.3 -19.4 25.1 85 86 A L E -FG 74 91B 11 -11,-3.1 -11,-1.6 -2,-0.3 2,-0.5 -0.949 17.9-152.7 -99.4 116.0 -16.0 -18.1 26.6 86 87 A E E FG 73 90B 26 4,-3.6 4,-2.5 -2,-0.6 -13,-0.2 -0.769 360.0 360.0 -82.7 123.6 -13.1 -19.8 25.0 87 88 A I 0 0 72 -15,-2.4 -1,-0.1 -2,-0.5 -14,-0.1 -0.491 360.0 360.0 -81.9 360.0 -10.2 -19.9 27.5 88 ! 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 89 93 A Y 0 0 184 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 140.6 -9.9 -15.5 26.5 90 94 A R E -G 86 0B 172 -4,-2.5 -4,-3.6 2,-0.0 2,-0.5 -0.966 360.0-119.5-142.8 149.9 -12.4 -15.0 23.7 91 95 A I E -G 85 0B 76 -2,-0.3 2,-0.8 -6,-0.2 -6,-0.2 -0.807 14.6-161.3 -96.6 120.2 -16.2 -14.9 23.1 92 96 A I E -G 84 0B 20 -8,-2.9 -8,-2.2 -2,-0.5 2,-0.1 -0.877 18.9-145.7 -98.3 104.2 -17.9 -17.4 20.8 93 97 A K E -G 83 0B 128 -2,-0.8 2,-0.3 -10,-0.2 -10,-0.2 -0.398 19.1-172.7 -65.6 144.6 -21.3 -15.9 19.9 94 98 A V - 0 0 1 -12,-1.8 -89,-0.2 1,-0.1 3,-0.1 -0.996 24.0-174.0-145.5 136.9 -24.1 -18.4 19.4 95 99 A D S S+ 0 0 49 -91,-2.8 2,-0.3 -2,-0.3 -90,-0.2 0.610 77.1 15.3-101.2 -20.3 -27.7 -18.0 18.2 96 100 A L E -b 5 0A 8 -92,-1.5 -90,-2.5 24,-0.1 2,-0.5 -0.973 62.5-145.2-161.9 137.4 -29.0 -21.5 18.8 97 101 A V E -be 6 122A 0 24,-2.4 26,-3.4 -2,-0.3 -90,-0.2 -0.943 8.1-171.2-116.1 131.3 -27.9 -24.6 20.7 98 102 A F E -b 7 0A 2 -92,-3.5 -90,-1.6 -2,-0.5 2,-0.3 -0.830 11.5-163.2-122.3 89.4 -28.5 -28.1 19.5 99 103 A P E +b 8 0A 0 0, 0.0 -90,-0.1 0, 0.0 -92,-0.1 -0.575 15.0 178.3 -79.0 135.9 -27.6 -30.6 22.2 100 104 A V + 0 0 3 -92,-2.6 2,-0.6 -2,-0.3 -90,-0.3 -0.111 33.9 133.9-126.0 32.3 -27.2 -34.2 21.1 101 105 A L - 0 0 12 5,-0.2 2,-0.5 -92,-0.1 -90,-0.1 -0.753 40.9-155.4 -92.9 119.0 -26.3 -35.7 24.5 102 106 A H + 0 0 13 -2,-0.6 -87,-0.5 -92,-0.3 2,-0.2 -0.801 55.4 29.6 -95.5 128.3 -28.0 -38.9 25.5 103 107 A G S >> S- 0 0 5 -2,-0.5 3,-1.9 1,-0.2 4,-1.6 -0.625 105.8 -25.2 118.2-179.8 -28.3 -39.7 29.2 104 108 A K H >> S+ 0 0 120 1,-0.3 4,-1.8 2,-0.2 3,-0.9 0.777 131.2 36.5 -35.5 -67.6 -28.6 -37.9 32.6 105 109 A N H 34 S+ 0 0 32 -93,-0.3 6,-0.5 1,-0.3 -1,-0.3 0.589 117.9 52.8 -77.8 -5.9 -27.0 -34.5 31.9 106 110 A G H <4 S+ 0 0 3 -3,-1.9 -1,-0.3 4,-0.1 -2,-0.2 0.749 124.0 22.4 -86.6 -27.0 -28.4 -34.3 28.4 107 111 A E H << S+ 0 0 17 -4,-1.6 27,-0.3 -3,-0.9 -2,-0.2 0.383 96.2 85.6-127.1 -0.7 -32.0 -34.9 29.3 108 112 A D S < S- 0 0 21 -4,-1.8 -3,-0.1 -5,-0.3 -1,-0.1 0.464 100.6-110.3 -87.0 -1.2 -32.6 -34.1 32.9 109 113 A G S > S+ 0 0 0 -5,-0.2 4,-1.1 21,-0.2 349,-0.1 0.342 92.0 106.8 94.0 -4.4 -33.2 -30.4 32.1 110 114 A T H > S+ 0 0 0 2,-0.2 4,-1.3 1,-0.2 352,-0.1 0.910 79.3 47.7 -76.9 -40.6 -30.0 -29.0 33.6 111 115 A L H > S+ 0 0 0 -6,-0.5 4,-1.5 1,-0.2 3,-0.5 0.926 109.7 53.9 -62.2 -45.5 -28.2 -28.3 30.4 112 116 A Q H > S+ 0 0 5 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.861 105.9 55.2 -56.1 -37.1 -31.3 -26.6 28.9 113 117 A G H X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.838 100.4 57.9 -68.2 -33.8 -31.3 -24.4 32.0 114 118 A I H X S+ 0 0 1 -4,-1.3 4,-1.2 -3,-0.5 -1,-0.2 0.932 113.3 38.7 -62.7 -44.0 -27.8 -23.2 31.5 115 119 A F H <>S+ 0 0 0 -4,-1.5 5,-3.0 2,-0.2 4,-0.3 0.805 111.9 54.9 -81.5 -31.0 -28.6 -21.9 28.1 116 120 A E H ><5S+ 0 0 98 -4,-2.1 3,-1.8 3,-0.2 -1,-0.2 0.936 106.8 53.2 -66.1 -40.9 -32.0 -20.5 28.9 117 121 A L H 3<5S+ 0 0 18 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.901 109.0 49.3 -59.0 -38.3 -30.4 -18.5 31.7 118 122 A A T 3<5S- 0 0 0 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.501 118.6-114.9 -74.3 -6.8 -28.0 -17.1 29.0 119 123 A G T < 5S+ 0 0 34 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.775 71.0 137.4 75.1 27.3 -30.9 -16.3 26.7 120 124 A I < - 0 0 1 -5,-3.0 -1,-0.3 -6,-0.1 -2,-0.1 -0.922 53.5-124.5-107.4 125.8 -29.9 -18.8 24.1 121 125 A P - 0 0 53 0, 0.0 -24,-2.4 0, 0.0 2,-0.4 -0.385 22.1-146.0 -68.6 147.1 -32.6 -20.9 22.5 122 126 A V B -e 97 0A 22 -26,-0.2 2,-0.4 2,-0.2 -24,-0.2 -0.937 13.4-123.2-119.0 129.8 -32.3 -24.7 22.6 123 127 A V S S+ 0 0 0 -26,-3.4 2,-0.2 -2,-0.4 167,-0.1 -0.577 80.4 11.4 -70.1 124.2 -33.4 -27.2 20.0 124 128 A G S S+ 0 0 4 -2,-0.4 -2,-0.2 215,-0.1 166,-0.1 -0.677 107.5 2.1 110.8-162.0 -35.8 -29.6 21.7 125 129 A C - 0 0 2 186,-0.4 163,-0.1 166,-0.3 -16,-0.1 -0.263 67.4-122.9 -69.3 145.5 -37.6 -29.9 24.9 126 130 A D > - 0 0 72 161,-0.5 4,-2.5 1,-0.0 5,-0.3 -0.054 37.3 -84.6 -75.3-175.5 -37.4 -27.1 27.6 127 131 A T H > S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.942 125.6 43.6 -60.4 -50.5 -36.2 -27.4 31.2 128 132 A L H > S+ 0 0 13 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.926 115.4 47.5 -62.5 -46.9 -39.5 -28.5 32.6 129 133 A S H > S+ 0 0 0 158,-0.3 4,-2.6 1,-0.2 5,-0.2 0.894 112.1 48.7 -65.6 -42.9 -40.4 -31.0 29.9 130 134 A S H X S+ 0 0 1 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.944 114.8 45.2 -60.2 -49.0 -36.9 -32.6 29.9 131 135 A A H X S+ 0 0 5 -4,-2.2 4,-0.7 -5,-0.3 -2,-0.2 0.884 114.4 49.3 -67.0 -35.4 -36.9 -33.0 33.7 132 136 A L H >< S+ 0 0 0 -4,-2.4 3,-1.1 -5,-0.2 7,-0.5 0.926 107.5 51.9 -71.4 -46.6 -40.5 -34.3 33.7 133 137 A C H 3< S+ 0 0 6 -4,-2.6 176,-0.4 1,-0.3 -1,-0.2 0.840 107.5 55.8 -56.8 -32.3 -40.0 -36.9 31.0 134 138 A M H 3< S+ 0 0 21 -4,-1.6 2,-1.1 -27,-0.3 -1,-0.3 0.738 92.3 75.9 -72.7 -21.8 -37.0 -38.2 33.0 135 139 A D S+ 0 0 33 45,-2.1 4,-1.8 -2,-1.1 -1,-0.2 0.824 81.2 49.3 -62.8 -31.5 -41.1 -41.8 35.1 137 141 A D H > S+ 0 0 13 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.958 114.2 41.8 -72.3 -50.5 -43.6 -41.6 37.9 138 142 A R H > S+ 0 0 22 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.893 113.4 54.0 -66.8 -36.8 -44.6 -37.9 37.4 139 143 A A H X S+ 0 0 3 -4,-2.8 4,-2.3 -7,-0.5 -1,-0.2 0.951 109.9 48.7 -57.4 -48.3 -44.7 -38.4 33.7 140 144 A H H X S+ 0 0 4 -4,-1.8 4,-2.6 -5,-0.3 -2,-0.2 0.915 110.1 51.5 -56.5 -46.9 -47.0 -41.3 34.2 141 145 A K H X S+ 0 0 77 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.947 110.8 45.8 -60.1 -49.3 -49.3 -39.3 36.5 142 146 A L H X S+ 0 0 5 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.903 114.1 50.1 -61.6 -39.2 -49.7 -36.4 34.1 143 147 A V H ><>S+ 0 0 0 -4,-2.3 5,-1.6 -5,-0.2 3,-0.6 0.875 105.5 55.6 -67.7 -39.0 -50.4 -38.8 31.2 144 148 A S H ><5S+ 0 0 47 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.869 105.1 54.4 -62.6 -33.9 -53.0 -40.7 33.2 145 149 A L H 3<5S+ 0 0 72 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.744 101.3 58.7 -68.2 -24.5 -54.8 -37.3 33.7 146 150 A A T <<5S- 0 0 46 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.412 126.3 -98.4 -85.2 2.6 -54.8 -36.8 29.9 147 151 A G T < 5S+ 0 0 65 -3,-1.2 2,-0.4 1,-0.3 -3,-0.2 0.426 82.8 124.0 102.9 -1.4 -56.8 -40.1 29.5 148 152 A I < - 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0 0 2 -12,-2.0 -89,-0.2 -2,-0.3 3,-0.1 -0.968 20.6-166.5-122.6 138.8 -17.7 -24.1 46.2 440 99 B D S S+ 0 0 47 -91,-2.1 2,-0.3 -2,-0.4 -90,-0.2 0.708 75.6 10.4 -93.4 -24.3 -19.3 -26.8 48.4 441 100 B L E -s 350 0E 5 -92,-1.6 -90,-2.5 24,-0.1 2,-0.5 -0.983 61.3-146.0-157.7 141.5 -22.9 -25.5 48.5 442 101 B V E -sv 351 467E 0 24,-2.5 26,-3.2 -2,-0.3 -90,-0.2 -0.964 8.1-172.4-117.8 131.0 -25.0 -22.8 46.7 443 102 B F E -s 352 0E 0 -92,-3.0 -90,-1.6 -2,-0.5 2,-0.3 -0.918 12.8-162.5-119.4 98.6 -27.7 -20.8 48.4 444 103 B P E +s 353 0E 15 0, 0.0 -90,-0.2 0, 0.0 -92,-0.1 -0.661 18.7 176.5 -78.0 135.1 -29.6 -18.6 45.9 445 104 B V + 0 0 8 -92,-2.9 -90,-0.3 -2,-0.3 2,-0.3 -0.260 36.7 134.6-125.4 41.6 -31.7 -15.8 47.1 446 105 B L - 0 0 6 -92,-0.2 2,-0.2 5,-0.1 -90,-0.1 -0.658 37.1-160.9 -81.4 150.0 -32.6 -14.6 43.7 447 106 B H + 0 0 19 -92,-0.5 4,-0.5 -2,-0.3 3,-0.2 -0.501 46.0 46.3-116.4-174.6 -36.3 -13.7 43.1 448 107 B G S >> S- 0 0 2 81,-0.3 3,-1.4 -2,-0.2 4,-1.4 0.009 108.0 -39.3 69.2-178.9 -38.2 -13.3 39.8 449 108 B K H >> S+ 0 0 76 1,-0.3 4,-2.0 2,-0.2 3,-0.6 0.865 131.6 55.9 -43.5 -54.1 -38.3 -15.6 36.8 450 109 B N H 34 S+ 0 0 47 1,-0.2 6,-0.9 2,-0.2 -1,-0.3 0.666 113.6 38.6 -68.5 -16.9 -34.6 -16.5 36.8 451 110 B G H <4 S+ 0 0 2 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.619 119.5 47.7 -98.9 -17.4 -34.5 -17.8 40.4 452 111 B E H << S+ 0 0 17 -4,-1.4 27,-0.2 -3,-0.6 -2,-0.2 0.742 98.7 63.8 -88.6 -32.7 -37.9 -19.5 40.3 453 112 B D S < S- 0 0 15 -4,-2.0 -1,-0.1 -5,-0.2 -3,-0.1 0.486 103.5-110.8 -89.5 -2.6 -37.8 -21.5 37.0 454 113 B G S > S+ 0 0 0 21,-0.2 4,-1.3 -5,-0.2 -341,-0.1 0.409 88.9 110.7 90.7 -1.4 -35.1 -23.9 37.7 455 114 B T H > S+ 0 0 4 2,-0.2 4,-1.3 1,-0.2 3,-0.3 0.957 82.2 45.2 -71.7 -47.4 -32.6 -22.4 35.1 456 115 B L H > S+ 0 0 1 -6,-0.9 4,-1.0 1,-0.2 3,-0.3 0.903 111.3 53.6 -57.0 -44.6 -30.3 -21.2 37.9 457 116 B Q H > S+ 0 0 8 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.842 102.7 60.4 -60.0 -32.8 -30.6 -24.5 39.7 458 117 B G H X S+ 0 0 0 -4,-1.3 4,-3.0 -3,-0.3 5,-0.3 0.905 96.0 58.9 -63.4 -43.4 -29.5 -26.2 36.4 459 118 B I H X S+ 0 0 1 -4,-1.3 4,-1.3 -3,-0.3 -1,-0.2 0.891 114.5 35.5 -53.1 -45.6 -26.2 -24.5 36.2 460 119 B F H <>S+ 0 0 2 -4,-1.0 5,-2.8 2,-0.2 4,-0.5 0.878 114.0 56.0 -81.2 -38.5 -25.0 -25.9 39.6 461 120 B E H ><5S+ 0 0 66 -4,-2.3 3,-1.0 3,-0.2 -2,-0.2 0.915 108.1 49.9 -60.7 -43.9 -26.8 -29.3 39.3 462 121 B L H 3<5S+ 0 0 8 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.933 111.5 48.2 -59.8 -44.4 -24.9 -29.9 36.0 463 122 B A T 3<5S- 0 0 1 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.506 118.4-115.8 -72.6 -7.3 -21.6 -28.9 37.7 464 123 B G T < 5 + 0 0 29 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.704 66.7 141.6 77.9 21.6 -22.5 -31.3 40.6 465 124 B I < - 0 0 5 -5,-2.8 -1,-0.2 -6,-0.1 -24,-0.1 -0.841 53.6-117.1 -95.7 127.8 -22.7 -28.5 43.3 466 125 B P - 0 0 54 0, 0.0 -24,-2.5 0, 0.0 2,-0.4 -0.342 26.4-152.7 -59.2 141.1 -25.5 -28.9 45.9 467 126 B V B -v 442 0E 21 -26,-0.2 2,-0.2 2,-0.2 -24,-0.2 -0.980 15.4-124.9-122.0 127.2 -28.2 -26.1 45.9 468 127 B V S S+ 0 0 2 -26,-3.2 2,-0.2 -2,-0.4 167,-0.1 -0.522 80.2 11.5 -68.9 129.8 -30.1 -25.1 49.0 469 128 B G S S+ 0 0 4 -2,-0.2 -2,-0.2 215,-0.1 166,-0.1 -0.503 110.4 1.3 98.5-164.8 -33.8 -25.4 48.1 470 129 B C - 0 0 3 166,-0.4 163,-0.1 186,-0.4 -16,-0.1 -0.235 66.1-131.0 -70.2 142.2 -35.8 -26.9 45.3 471 130 B D > - 0 0 47 161,-0.4 4,-2.9 4,-0.1 5,-0.2 -0.065 36.9 -82.4 -82.0-173.5 -34.0 -28.6 42.5 472 131 B T H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.922 127.1 44.4 -61.4 -49.4 -34.5 -28.2 38.7 473 132 B L H > S+ 0 0 9 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.960 117.2 45.2 -59.1 -50.7 -37.5 -30.4 38.3 474 133 B S H > S+ 0 0 0 158,-0.3 4,-3.0 2,-0.2 5,-0.2 0.932 113.1 49.1 -65.6 -45.8 -39.2 -29.0 41.4 475 134 B S H X S+ 0 0 0 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.971 116.1 42.2 -55.1 -54.9 -38.5 -25.3 40.6 476 135 B A H X S+ 0 0 7 -4,-2.2 4,-1.3 -5,-0.2 -1,-0.2 0.880 115.4 51.2 -62.7 -39.9 -39.7 -25.6 37.0 477 136 B L H < S+ 0 0 0 -4,-2.7 3,-0.5 -5,-0.3 7,-0.4 0.935 108.1 49.5 -63.9 -47.9 -42.7 -27.7 38.0 478 137 B C H < S+ 0 0 6 -4,-3.0 176,-0.4 1,-0.2 -1,-0.2 0.825 108.7 56.3 -61.6 -30.6 -43.9 -25.3 40.8 479 138 B M H < S+ 0 0 14 -4,-1.8 2,-1.2 -27,-0.2 49,-0.4 0.810 89.8 77.8 -66.0 -37.2 -43.6 -22.5 38.3 480 139 B D X - 0 0 3 -4,-1.3 4,-2.8 -3,-0.5 5,-0.3 -0.661 68.9-167.6 -83.5 98.5 -45.9 -24.2 35.8 481 140 B K H > S+ 0 0 28 45,-1.5 4,-2.1 -2,-1.2 -1,-0.2 0.842 81.0 48.0 -59.8 -39.3 -49.2 -23.4 37.5 482 141 B D H > S+ 0 0 14 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.944 114.4 43.5 -71.7 -47.0 -51.3 -25.8 35.5 483 142 B R H > S+ 0 0 25 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.891 113.5 52.1 -68.5 -36.4 -49.0 -28.8 35.8 484 143 B A H X S+ 0 0 2 -4,-2.8 4,-2.0 -7,-0.4 -1,-0.2 0.931 110.2 49.5 -59.9 -45.5 -48.5 -28.2 39.5 485 144 B H H X S+ 0 0 5 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.932 110.1 51.4 -58.7 -47.6 -52.3 -28.0 40.0 486 145 B K H X S+ 0 0 74 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.958 110.3 46.8 -60.4 -49.8 -52.7 -31.3 38.1 487 146 B L H X S+ 0 0 7 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.859 112.5 50.4 -61.1 -34.5 -50.2 -33.2 40.2 488 147 B V H <>S+ 0 0 0 -4,-2.0 5,-1.5 -5,-0.2 3,-0.3 0.880 103.7 58.5 -72.3 -34.8 -51.7 -31.9 43.4 489 148 B S H ><5S+ 0 0 45 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.894 104.2 52.8 -61.2 -36.2 -55.2 -32.9 42.4 490 149 B L H 3<5S+ 0 0 73 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.823 100.1 61.6 -66.4 -33.8 -54.0 -36.5 42.1 491 150 B A T 3<5S- 0 0 47 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.422 126.0 -99.5 -73.2 0.9 -52.6 -36.3 45.6 492 151 B G T < 5S+ 0 0 65 -3,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.326 82.8 124.3 103.1 -6.2 -56.2 -35.7 46.9 493 152 B I < - 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0 0 20 -5,-2.2 -1,-0.2 -8,-0.1 -2,-0.2 -0.890 44.8-147.6-103.7 116.1 -37.0 -21.1 65.4 676 335 B S > - 0 0 35 -2,-0.6 4,-2.6 1,-0.1 5,-0.2 -0.327 34.7-103.0 -65.3 162.4 -35.1 -17.8 65.3 677 336 B F H > S+ 0 0 25 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.947 125.4 48.6 -50.1 -53.1 -33.9 -16.8 61.8 678 337 B S H > S+ 0 0 43 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.888 111.6 49.0 -55.2 -45.4 -30.4 -17.9 62.7 679 338 B Q H > S+ 0 0 99 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.898 112.0 48.7 -64.3 -40.7 -31.7 -21.3 64.0 680 339 B M H X S+ 0 0 1 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.935 109.8 52.1 -63.3 -48.5 -33.8 -21.8 60.9 681 340 B L H X S+ 0 0 2 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.899 110.3 48.5 -55.6 -44.9 -30.9 -21.0 58.7 682 341 B D H X S+ 0 0 46 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.888 112.2 48.4 -63.3 -43.0 -28.7 -23.5 60.5 683 342 B K H < S+ 0 0 115 -4,-2.2 4,-0.3 2,-0.2 -2,-0.2 0.883 111.8 50.7 -64.4 -39.0 -31.4 -26.2 60.2 684 343 B L H >< S+ 0 0 0 -4,-2.9 3,-1.4 2,-0.2 4,-0.3 0.962 114.1 42.0 -63.6 -52.5 -31.7 -25.4 56.5 685 344 B I H >X S+ 0 0 1 -4,-2.7 3,-2.6 1,-0.3 4,-1.8 0.887 104.2 67.2 -63.8 -38.6 -28.0 -25.7 55.8 686 345 B G T 3< S+ 0 0 50 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.589 86.5 70.1 -59.1 -10.7 -27.7 -28.7 58.0 687 346 B L T <4 S+ 0 0 56 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.786 110.3 32.6 -72.6 -25.1 -29.9 -30.6 55.4 688 347 B Y T <4 0 0 61 -3,-2.6 -2,-0.2 -4,-0.3 -1,-0.1 0.743 360.0 360.0-105.4 -32.1 -26.9 -30.4 53.1 689 348 B V < 0 0 106 -4,-1.8 -3,-0.2 -341,-0.0 -2,-0.1 0.820 360.0 360.0 -91.3 360.0 -23.9 -30.6 55.4