==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 24-FEB-99 3UAG . COMPND 2 MOLECULE: PROTEIN (UDP-N-ACETYLMURAMOYL-L-ALANINE:D- . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.A.BERTRAND,G.AUGER,L.MARTIN,E.FANCHON,D.BLANOT,D.LE . 430 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18163.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 303 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 32 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 2 0 0 4 1 1 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 6 5 1 1 0 0 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 0 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 1 0 0 1 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 1 A A 0 0 79 0, 0.0 2,-0.4 0, 0.0 96,-0.0 0.000 360.0 360.0 360.0 168.6 62.1 -2.9 35.3 2 2 A D + 0 0 120 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.973 360.0 166.4-124.1 133.4 64.8 -0.3 34.5 3 3 A Y > + 0 0 11 -2,-0.4 3,-2.0 24,-0.2 -1,-0.1 0.263 28.2 139.6-124.0 -0.3 65.3 1.6 31.2 4 4 A Q T 3 S+ 0 0 123 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.236 77.3 7.2 -57.7 136.1 67.6 4.4 32.1 5 5 A G T 3 S+ 0 0 79 23,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.405 99.0 133.7 71.3 -0.4 70.3 5.1 29.6 6 6 A K < - 0 0 79 -3,-2.0 2,-0.9 1,-0.1 -1,-0.2 -0.502 62.3-123.1 -79.7 148.3 68.8 2.7 27.1 7 7 A N - 0 0 53 -2,-0.2 59,-2.4 57,-0.1 60,-2.0 -0.819 38.7-171.5 -88.1 105.9 68.2 3.4 23.4 8 8 A V E -a 67 0A 2 -2,-0.9 24,-2.1 22,-0.4 2,-0.5 -0.898 11.2-169.3-110.4 127.4 64.5 2.8 23.1 9 9 A V E -ab 68 32A 0 58,-2.8 60,-3.3 -2,-0.5 2,-0.4 -0.982 5.2-160.2-118.5 123.4 62.6 2.8 19.8 10 10 A I E -ab 69 33A 0 22,-3.1 24,-2.4 -2,-0.5 2,-0.6 -0.891 4.6-154.0-101.0 131.8 58.8 2.8 19.6 11 11 A I E +ab 70 34A 2 58,-3.0 60,-2.4 -2,-0.4 24,-0.2 -0.944 61.9 45.2-105.6 122.8 57.0 1.6 16.5 12 12 A G - 0 0 5 22,-3.2 23,-0.1 -2,-0.6 22,-0.1 0.244 54.0-150.4 117.3 120.0 53.6 3.1 15.9 13 13 A L + 0 0 0 4,-0.1 29,-2.1 20,-0.1 30,-0.2 -0.366 68.2 96.7-110.3 44.0 52.2 6.6 16.3 14 14 A G S > S- 0 0 18 27,-0.2 4,-2.1 28,-0.1 5,-0.2 -0.220 101.1 -60.1-102.3-148.4 48.7 5.7 17.3 15 15 A L H > S+ 0 0 118 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.908 135.6 48.1 -65.1 -46.9 47.2 5.5 20.7 16 16 A T H > S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.956 111.4 48.3 -59.9 -52.2 49.6 2.8 21.9 17 17 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.882 111.3 50.6 -57.3 -41.8 52.7 4.6 20.6 18 18 A L H X S+ 0 0 22 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.910 109.9 50.2 -67.7 -35.8 51.7 7.9 22.2 19 19 A S H X S+ 0 0 6 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.874 110.6 50.8 -68.5 -32.3 51.1 6.1 25.6 20 20 A C H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.910 107.4 52.9 -70.3 -40.6 54.5 4.5 25.3 21 21 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.979 111.6 45.3 -55.4 -54.6 56.2 7.9 24.6 22 22 A D H X S+ 0 0 96 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.892 110.6 56.8 -56.2 -40.1 54.6 9.3 27.7 23 23 A F H < S+ 0 0 10 -4,-2.2 4,-0.3 2,-0.2 -1,-0.2 0.898 112.0 38.9 -57.8 -49.5 55.6 6.2 29.7 24 24 A F H ><>S+ 0 0 0 -4,-2.4 5,-2.3 -3,-0.2 3,-1.9 0.944 113.5 54.6 -71.6 -42.3 59.3 6.5 28.9 25 25 A L H ><5S+ 0 0 61 -4,-2.8 3,-2.1 1,-0.3 -2,-0.2 0.929 105.3 53.5 -58.2 -40.6 59.4 10.3 29.2 26 26 A A T 3<5S+ 0 0 83 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.606 109.0 51.9 -68.5 -13.0 57.9 10.1 32.7 27 27 A R T < 5S- 0 0 96 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.082 124.6-100.2-105.6 11.9 60.7 7.6 33.6 28 28 A G T < 5S+ 0 0 52 -3,-2.1 2,-0.5 1,-0.2 -23,-0.3 0.686 86.3 120.2 76.6 19.1 63.6 9.9 32.3 29 29 A V < - 0 0 6 -5,-2.3 -2,-0.2 -8,-0.1 -1,-0.2 -0.967 50.9-153.7-118.4 123.6 64.0 8.1 29.0 30 30 A T - 0 0 94 -2,-0.5 -22,-0.4 -3,-0.1 2,-0.1 -0.880 21.8-166.2 -92.4 111.3 63.6 9.9 25.7 31 31 A P - 0 0 0 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.433 15.6-129.1 -89.2 166.7 62.5 7.3 23.1 32 32 A R E -b 9 0A 52 -24,-2.1 -22,-3.1 18,-0.1 2,-0.4 -0.882 23.9-154.0-111.2 149.5 62.5 7.7 19.3 33 33 A V E +bc 10 52A 0 18,-2.1 20,-1.8 -2,-0.3 2,-0.3 -0.981 14.1 177.5-130.2 140.6 59.3 6.8 17.5 34 34 A M E -bc 11 53A 0 -24,-2.4 -22,-3.2 -2,-0.4 2,-0.3 -0.951 5.3-174.2-135.6 163.8 58.7 5.6 13.9 35 35 A D E - c 0 54A 6 18,-1.6 21,-1.0 21,-0.5 20,-0.7 -0.979 30.3-133.7-157.5 139.2 55.6 4.5 11.8 36 36 A T S S+ 0 0 59 -2,-0.3 2,-0.2 19,-0.2 21,-0.1 0.750 86.2 90.3 -67.9 -23.5 55.3 3.1 8.3 37 37 A R S S- 0 0 112 1,-0.1 18,-1.9 17,-0.1 19,-0.3 -0.482 74.5-142.7 -70.1 139.0 52.4 5.6 7.7 38 38 A M S S+ 0 0 143 16,-0.3 -1,-0.1 1,-0.3 18,-0.1 0.918 97.0 22.8 -69.2 -41.9 53.5 8.9 6.3 39 39 A T S S- 0 0 120 15,-0.1 -1,-0.3 16,-0.1 -3,-0.0 -0.688 83.8-171.4-126.7 74.4 50.9 10.9 8.3 40 40 A P > - 0 0 3 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.352 33.9-113.5 -69.3 152.3 50.0 8.7 11.3 41 41 A P T 3 S+ 0 0 94 0, 0.0 3,-0.5 0, 0.0 -27,-0.2 0.800 112.3 52.5 -61.3 -26.1 47.1 9.9 13.4 42 42 A G T >> S+ 0 0 3 -29,-2.1 3,-1.5 1,-0.2 4,-1.0 0.475 76.5 99.5 -90.9 0.1 49.2 10.6 16.5 43 43 A L G X4 S+ 0 0 39 -3,-1.7 3,-0.8 1,-0.3 -1,-0.2 0.886 83.0 51.7 -52.6 -42.3 51.8 12.8 14.7 44 44 A D G 34 S+ 0 0 155 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.688 109.0 49.1 -75.1 -16.7 50.1 16.0 16.0 45 45 A K G <4 S+ 0 0 161 -3,-1.5 -1,-0.2 -4,-0.1 -2,-0.2 0.522 83.1 115.9-102.7 -0.9 50.0 14.8 19.6 46 46 A L S << S- 0 0 4 -4,-1.0 6,-0.0 -3,-0.8 -28,-0.0 -0.421 76.4-106.8 -68.7 128.4 53.7 13.9 19.8 47 47 A P > - 0 0 41 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.308 26.9-125.2 -53.6 139.7 55.8 15.9 22.2 48 48 A E T 3 S+ 0 0 181 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.774 106.6 61.2 -71.0 -18.2 58.0 18.3 20.2 49 49 A A T 3 S+ 0 0 89 2,-0.1 2,-0.6 0, 0.0 -1,-0.3 0.478 85.1 97.8 -78.5 -10.0 61.2 17.0 21.9 50 50 A V S < S- 0 0 1 -3,-2.2 2,-0.2 -18,-0.0 -18,-0.1 -0.805 73.3-132.3 -93.3 121.3 60.6 13.5 20.6 51 51 A E - 0 0 105 -2,-0.6 -18,-2.1 -20,-0.4 2,-0.3 -0.516 30.3-172.6 -61.8 136.7 62.4 12.4 17.4 52 52 A R E -c 33 0A 85 -2,-0.2 2,-0.4 -20,-0.2 -18,-0.2 -0.930 19.4-163.3-140.4 148.3 60.1 10.8 14.9 53 53 A H E -c 34 0A 42 -20,-1.8 -18,-1.6 -2,-0.3 2,-0.3 -0.992 18.0-177.1-130.0 126.9 60.5 9.0 11.6 54 54 A T E +c 35 0A 54 -2,-0.4 -16,-0.3 -20,-0.2 -18,-0.2 -0.800 53.4 40.7-124.0 161.6 57.5 8.5 9.3 55 55 A G S S+ 0 0 29 -18,-1.9 2,-0.3 -20,-0.7 -19,-0.2 0.301 116.4 13.8 91.0 -10.4 56.7 6.7 6.0 56 56 A S S S- 0 0 55 -21,-1.0 -21,-0.5 -19,-0.3 2,-0.4 -0.949 89.0 -84.9-172.1 170.2 58.8 3.6 6.6 57 57 A L - 0 0 12 -2,-0.3 2,-0.8 -23,-0.1 3,-0.1 -0.768 43.2-133.4 -85.5 136.7 60.6 1.7 9.4 58 58 A N > - 0 0 25 -2,-0.4 4,-2.4 1,-0.2 3,-0.4 -0.854 15.9-166.9 -96.9 109.9 64.1 3.2 9.9 59 59 A D H > S+ 0 0 77 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.756 86.0 62.3 -71.0 -24.8 66.6 0.3 10.1 60 60 A E H 4 S+ 0 0 155 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.901 110.3 40.8 -61.9 -41.4 69.3 2.6 11.4 61 61 A W H >> S+ 0 0 26 -3,-0.4 3,-0.6 2,-0.2 4,-0.5 0.925 117.9 46.7 -72.4 -44.9 67.2 3.3 14.4 62 62 A L H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.927 110.7 50.0 -63.8 -46.1 66.0 -0.3 14.8 63 63 A M T 3< S+ 0 0 97 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.636 112.9 49.5 -74.4 -7.8 69.4 -1.9 14.5 64 64 A A T <4 S+ 0 0 54 -3,-0.6 -1,-0.3 -4,-0.5 -2,-0.2 0.479 88.5 114.2 -99.0 -11.9 70.8 0.5 17.0 65 65 A A << - 0 0 8 -3,-1.3 -57,-0.2 -4,-0.5 3,-0.2 -0.358 50.6-163.0 -69.3 146.8 68.1 -0.0 19.7 66 66 A D S S+ 0 0 82 -59,-2.4 24,-0.6 1,-0.3 2,-0.3 0.727 90.7 17.1 -81.6 -34.8 68.6 -1.6 23.1 67 67 A L E -ad 8 90A 1 -60,-2.0 -58,-2.8 22,-0.1 2,-0.5 -0.986 66.2-159.9-143.7 129.4 64.8 -2.0 23.2 68 68 A I E -ad 9 91A 0 22,-2.8 24,-2.6 -2,-0.3 2,-0.7 -0.956 7.4-161.0-109.3 128.6 62.1 -2.0 20.5 69 69 A V E -ad 10 92A 1 -60,-3.3 -58,-3.0 -2,-0.5 2,-0.6 -0.942 13.0-161.1-113.4 104.5 58.6 -1.3 21.6 70 70 A A E -a 11 0A 2 22,-2.9 24,-0.3 -2,-0.7 -58,-0.1 -0.827 12.0-135.1 -95.3 122.9 56.2 -2.5 18.9 71 71 A S > - 0 0 12 -60,-2.4 3,-1.8 -2,-0.6 -59,-0.0 -0.286 30.7-110.4 -63.3 155.9 52.6 -1.3 18.8 72 72 A P T 3 S+ 0 0 21 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.793 112.9 69.3 -65.9 -21.2 50.1 -4.1 18.1 73 73 A G T 3 S+ 0 0 68 -62,-0.1 2,-0.5 2,-0.1 -61,-0.1 0.442 86.2 74.7 -76.3 -3.7 49.4 -2.7 14.6 74 74 A I S < S- 0 0 21 -3,-1.8 2,-0.2 -63,-0.2 -63,-0.1 -0.953 84.5-126.6-107.8 129.6 52.9 -3.6 13.3 75 75 A A > - 0 0 28 -2,-0.5 3,-1.8 1,-0.1 6,-0.2 -0.552 5.9-137.3 -72.3 139.1 53.5 -7.3 12.5 76 76 A L T 3 S+ 0 0 56 1,-0.3 9,-0.2 -2,-0.2 -1,-0.1 0.789 106.0 66.3 -61.0 -23.3 56.5 -8.9 14.0 77 77 A A T 3 + 0 0 75 109,-0.2 -1,-0.3 4,-0.1 -2,-0.0 0.494 68.5 122.4 -78.6 -3.2 57.0 -10.4 10.6 78 78 A H S X> S- 0 0 52 -3,-1.8 4,-3.1 1,-0.2 3,-0.6 -0.411 74.8-121.9 -58.6 131.8 57.7 -7.0 9.0 79 79 A P H 3> S+ 0 0 99 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.807 109.8 50.3 -52.5 -36.3 61.1 -7.5 7.5 80 80 A S H 3> S+ 0 0 15 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.893 115.1 42.8 -68.1 -37.2 62.8 -4.7 9.5 81 81 A L H <> S+ 0 0 0 -3,-0.6 4,-2.4 -6,-0.2 5,-0.2 0.893 112.5 53.6 -78.6 -34.2 61.4 -6.0 12.7 82 82 A S H X S+ 0 0 47 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.916 108.3 51.1 -63.6 -39.5 62.2 -9.6 11.8 83 83 A A H X S+ 0 0 39 -4,-2.0 4,-1.5 -5,-0.3 -1,-0.2 0.893 108.8 50.4 -65.9 -40.4 65.8 -8.5 11.1 84 84 A A H <>S+ 0 0 0 -4,-1.6 5,-2.4 2,-0.2 3,-0.3 0.933 111.1 48.6 -64.5 -43.9 66.1 -6.8 14.5 85 85 A A H ><5S+ 0 0 52 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.913 107.4 55.2 -64.0 -37.6 64.8 -10.0 16.1 86 86 A D H 3<5S+ 0 0 140 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.825 105.6 54.0 -62.9 -31.5 67.4 -12.0 14.1 87 87 A A T 3<5S- 0 0 58 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.483 120.3-112.7 -79.4 -3.3 70.0 -9.7 15.6 88 88 A G T < 5 + 0 0 65 -3,-1.7 2,-0.3 -4,-0.3 -3,-0.2 0.649 61.2 157.6 80.9 14.6 68.8 -10.6 19.1 89 89 A I < - 0 0 26 -5,-2.4 -1,-0.3 -6,-0.2 2,-0.2 -0.593 48.5-110.7 -76.1 130.3 67.4 -7.1 19.8 90 90 A E E -d 67 0A 85 -24,-0.6 -22,-2.8 -2,-0.3 2,-0.4 -0.443 35.8-170.8 -67.4 132.6 64.8 -7.2 22.5 91 91 A I E +d 68 0A 34 -2,-0.2 2,-0.3 -24,-0.2 -22,-0.2 -0.986 14.2 156.7-129.1 125.7 61.2 -6.5 21.2 92 92 A V E -d 69 0A 3 -24,-2.6 -22,-2.9 -2,-0.4 2,-0.2 -0.839 27.8-132.6-134.4 169.7 58.2 -6.0 23.5 93 93 A G > - 0 0 0 72,-1.1 4,-2.0 -2,-0.3 5,-0.2 -0.631 37.8 -91.0-115.9-172.1 54.9 -4.3 23.4 94 94 A D H > S+ 0 0 3 -24,-0.3 4,-2.2 1,-0.2 5,-0.1 0.863 124.9 56.4 -69.6 -30.4 53.0 -1.9 25.7 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.910 106.3 51.7 -69.3 -34.2 51.3 -4.8 27.4 96 96 A E H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.932 110.0 48.0 -62.0 -45.5 54.7 -6.3 28.2 97 97 A L H X S+ 0 0 0 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.867 111.9 50.9 -61.6 -41.6 55.8 -3.0 29.7 98 98 A F H >X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 3,-1.4 0.932 107.9 51.2 -60.0 -52.2 52.6 -2.8 31.8 99 99 A C H 3< S+ 0 0 17 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.833 105.2 57.1 -55.8 -36.4 53.0 -6.3 33.2 100 100 A R H 3< S+ 0 0 60 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.686 119.3 31.7 -68.4 -21.2 56.6 -5.5 34.3 101 101 A E H << S+ 0 0 43 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.623 87.7 113.0-106.1 -30.1 55.2 -2.6 36.3 102 102 A A < - 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0 0 23 -19,-2.4 -17,-0.2 -2,-0.4 -14,-0.1 -0.798 42.7-118.2-124.5 172.0 28.2 0.9 -2.9 383 388 A E S S+ 0 0 134 -2,-0.3 -18,-2.1 -19,-0.2 2,-0.3 0.923 93.6 29.3 -75.6 -44.0 31.5 2.6 -2.2 384 389 A T S > S- 0 0 38 -20,-0.2 4,-1.7 1,-0.1 5,-0.1 -0.735 73.5-121.6-122.2 159.8 30.5 3.8 1.3 385 390 A M H > S+ 0 0 2 -2,-0.3 4,-2.4 2,-0.2 5,-0.2 0.894 113.4 57.5 -63.3 -39.7 28.2 3.0 4.1 386 391 A E H > S+ 0 0 61 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.920 106.3 48.8 -61.5 -40.8 26.4 6.3 3.8 387 392 A Q H > S+ 0 0 88 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.894 110.9 50.6 -63.6 -39.9 25.6 5.5 0.2 388 393 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.871 111.5 48.6 -63.5 -38.2 24.2 2.1 1.2 389 394 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.914 110.2 49.0 -73.3 -39.6 22.1 3.7 3.9 390 395 A R H < S+ 0 0 96 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.826 113.5 51.4 -68.8 -22.1 20.7 6.3 1.6 391 396 A L H < S+ 0 0 52 -4,-1.6 4,-0.3 -5,-0.2 -2,-0.2 0.922 116.4 36.0 -75.3 -50.8 20.0 3.4 -0.8 392 397 A L H >< S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.1 4,-0.5 0.762 99.4 79.0 -73.6 -30.0 18.2 1.2 1.7 393 398 A A G >< S+ 0 0 15 -4,-2.3 3,-1.8 1,-0.3 -1,-0.1 0.915 89.9 52.4 -56.4 -45.6 16.3 3.9 3.7 394 399 A P G 3 S+ 0 0 104 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.757 108.9 53.3 -55.4 -26.4 13.5 4.5 1.1 395 400 A R G < S+ 0 0 102 -3,-1.4 -2,-0.2 -4,-0.3 2,-0.1 0.508 79.3 118.0 -89.2 -10.4 12.8 0.8 1.1 396 401 A V < - 0 0 28 -3,-1.8 -89,-0.1 -4,-0.5 6,-0.0 -0.427 42.3-172.3 -68.9 129.0 12.4 0.4 4.9 397 402 A Q > - 0 0 112 -64,-0.2 3,-2.7 -2,-0.1 -64,-0.2 -0.921 38.4 -81.2-116.7 153.8 8.9 -0.8 6.1 398 403 A P T 3 S+ 0 0 97 0, 0.0 -92,-0.2 0, 0.0 -91,-0.2 -0.254 121.5 32.7 -52.6 131.1 7.3 -1.2 9.6 399 404 A G T 3 S+ 0 0 19 -93,-3.0 -67,-2.6 1,-0.4 -68,-0.6 0.170 95.2 121.5 99.7 -17.5 8.6 -4.4 11.1 400 405 A D < - 0 0 6 -3,-2.7 -92,-1.3 -69,-0.2 2,-0.4 -0.302 50.7-146.9 -75.2 163.7 11.9 -4.2 9.2 401 406 A M E -np 308 334C 0 -68,-2.1 -66,-2.9 -94,-0.2 2,-0.6 -0.997 2.5-156.2-127.5 138.0 15.3 -4.1 10.9 402 407 A V E -np 309 335C 0 -94,-2.5 -92,-3.1 -2,-0.4 2,-0.5 -0.973 21.4-172.6-108.9 117.1 18.4 -2.2 9.6 403 408 A L E -np 310 336C 0 -68,-2.7 -66,-2.7 -2,-0.6 2,-1.0 -0.946 21.1-162.5-120.8 115.7 21.5 -4.0 11.0 404 409 A L E +np 311 337C 0 -94,-2.8 -92,-2.2 -2,-0.5 -89,-0.2 -0.864 37.9 140.3 -89.5 100.8 25.0 -2.7 10.7 405 410 A S + 0 0 0 -68,-1.5 -92,-0.2 -2,-1.0 -89,-0.1 -0.678 24.9 178.5-137.1 80.0 27.0 -5.9 11.4 406 411 A P - 0 0 0 0, 0.0 -67,-1.7 0, 0.0 -90,-0.2 0.650 26.6-143.7 -80.5 -13.4 29.7 -5.5 8.9 407 412 A A S S+ 0 0 1 -92,-1.7 2,-0.3 1,-0.2 -91,-0.3 0.521 72.3 87.3 63.9 18.9 31.9 -8.6 9.5 408 413 A C S S- 0 0 0 -93,-0.7 -66,-0.2 -69,-0.3 -1,-0.2 -0.898 83.5-103.0-143.9 154.3 34.9 -6.3 8.8 409 414 A A B -R 341 0D 20 -68,-2.5 -68,-2.2 -2,-0.3 3,-0.2 -0.357 29.3-139.0 -71.5 162.4 37.4 -3.9 10.3 410 415 A S S >> S+ 0 0 6 -70,-0.2 4,-2.6 1,-0.1 3,-1.8 0.438 72.4 101.4-104.7 -4.8 36.7 -0.2 9.6 411 416 A L T 34 + 0 0 118 1,-0.3 -1,-0.1 2,-0.2 -71,-0.0 0.649 66.2 72.7 -74.4 -9.0 40.1 1.2 9.0 412 417 A D T 34 S+ 0 0 32 -3,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.792 125.5 3.1 -64.6 -27.5 39.8 1.3 5.2 413 418 A Q T <4 S+ 0 0 68 -3,-1.8 2,-0.3 1,-0.1 -2,-0.2 0.487 123.0 61.8-133.8 -15.8 37.4 4.2 5.5 414 419 A F S < S- 0 0 28 -4,-2.6 -1,-0.1 1,-0.1 3,-0.1 -0.892 70.9-126.7-121.5 158.4 37.0 5.2 9.1 415 420 A K S S- 0 0 160 -2,-0.3 2,-0.3 1,-0.2 -4,-0.1 0.801 93.4 -30.4 -57.9 -44.8 39.1 6.5 12.0 416 421 A N S > S- 0 0 67 -6,-0.1 4,-1.6 1,-0.0 -1,-0.2 -0.947 71.0 -86.6-166.1 172.9 37.9 3.6 14.1 417 422 A F H > S+ 0 0 34 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.803 122.8 61.6 -67.3 -26.1 34.8 1.3 14.5 418 423 A E H > S+ 0 0 62 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.902 102.6 50.1 -65.8 -40.1 33.3 3.9 16.9 419 424 A Q H > S+ 0 0 69 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.922 110.4 49.8 -62.6 -42.4 33.3 6.4 14.1 420 425 A R H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.932 114.3 45.5 -62.0 -39.7 31.6 3.9 11.8 421 426 A G H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.888 113.3 48.6 -69.8 -39.9 29.0 3.2 14.5 422 427 A N H X S+ 0 0 99 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.887 110.5 51.9 -70.8 -35.0 28.4 6.9 15.3 423 428 A E H X S+ 0 0 59 -4,-2.6 4,-2.6 -5,-0.2 5,-0.2 0.941 109.1 49.8 -62.6 -49.1 28.0 7.6 11.6 424 429 A F H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.896 111.3 49.8 -55.6 -44.6 25.4 4.8 11.2 425 430 A A H X S+ 0 0 12 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.926 110.8 48.9 -66.2 -36.4 23.5 6.3 14.3 426 431 A R H X S+ 0 0 108 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.922 114.6 45.4 -67.5 -42.4 23.5 9.8 12.9 427 432 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.851 110.0 53.5 -71.9 -35.9 22.3 8.6 9.5 428 433 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.903 109.6 49.6 -59.9 -43.5 19.6 6.3 11.1 429 434 A K H < S+ 0 0 129 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.874 115.3 43.9 -64.4 -41.1 18.3 9.4 13.0 430 435 A E H < S+ 0 0 102 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.874 125.5 31.0 -64.3 -44.8 18.3 11.4 9.8 431 436 A L H < 0 0 47 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.501 360.0 360.0 -99.9 -7.6 16.7 8.7 7.6 432 437 A G < 0 0 37 -4,-2.0 -1,-0.2 -5,-0.2 -125,-0.2 0.206 360.0 360.0-111.6 360.0 14.5 6.8 10.0