==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 17-MAY-10 3N2A . COMPND 2 MOLECULE: BIFUNCTIONAL FOLYLPOLYGLUTAMATE SYNTHASE/DIHYDROF . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR B NOCEK,N.MALTSEVA,L.PAPAZISI,W.ANDERSON,A.JOACHIMIAK,NIAID . 406 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17754.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 25 6.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 28 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 1 0 0 1 2 3 2 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 5 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 PARALLEL BRIDGES PER LADDER . 1 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 1 0 1 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 6 A T 0 0 126 0, 0.0 10,-0.1 0, 0.0 9,-0.0 0.000 360.0 360.0 360.0 125.1 70.2 38.0 0.5 2 7 A P - 0 0 22 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.112 360.0-146.5 -66.0 166.9 69.5 41.5 -1.0 3 8 A Q > - 0 0 124 4,-0.1 3,-1.5 105,-0.0 102,-0.1 -0.696 35.7 -85.1-124.6 179.0 72.2 43.9 -2.1 4 9 A A T 3 S+ 0 0 30 1,-0.3 99,-0.1 -2,-0.2 101,-0.1 0.831 128.1 48.6 -56.0 -36.7 72.8 47.7 -2.2 5 10 A T T 3 S+ 0 0 113 96,-0.1 -1,-0.3 97,-0.1 3,-0.1 0.536 88.3 110.3 -84.9 -4.5 70.9 47.9 -5.5 6 11 A S S < S- 0 0 20 -3,-1.5 95,-0.1 95,-0.1 5,-0.1 -0.312 80.3 -96.5 -68.7 152.4 67.9 45.8 -4.4 7 12 A P >> - 0 0 88 0, 0.0 4,-1.4 0, 0.0 3,-1.0 -0.317 31.9-116.3 -63.2 148.8 64.5 47.5 -3.8 8 13 A L H 3> S+ 0 0 8 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.864 114.5 63.3 -54.1 -38.5 63.8 48.5 -0.2 9 14 A A H 3> S+ 0 0 73 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.863 99.8 53.8 -57.4 -34.6 60.8 46.1 -0.2 10 15 A A H <> S+ 0 0 36 -3,-1.0 4,-2.2 2,-0.2 -1,-0.2 0.914 108.0 50.1 -64.9 -42.0 63.3 43.2 -0.7 11 16 A W H X S+ 0 0 1 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.916 111.6 47.7 -60.5 -42.6 65.3 44.4 2.3 12 17 A L H X S+ 0 0 27 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.891 110.0 51.3 -68.8 -39.1 62.2 44.6 4.5 13 18 A C H X S+ 0 0 64 -4,-2.4 4,-1.3 2,-0.2 -1,-0.2 0.922 111.0 50.4 -61.8 -41.5 61.0 41.1 3.4 14 19 A Y H < S+ 0 0 45 -4,-2.2 3,-0.4 1,-0.2 -2,-0.2 0.931 112.9 45.1 -60.2 -47.8 64.5 39.8 4.3 15 20 A L H >< S+ 0 0 3 -4,-2.4 3,-1.3 1,-0.2 103,-0.2 0.881 109.0 55.6 -66.7 -40.1 64.4 41.5 7.7 16 21 A E H 3< S+ 0 0 125 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.765 107.1 51.3 -63.5 -26.2 60.8 40.2 8.4 17 22 A H T 3< S+ 0 0 149 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.373 78.3 130.1 -95.1 5.6 61.9 36.6 7.8 18 23 A L < - 0 0 47 -3,-1.3 2,-1.4 -4,-0.2 3,-0.2 -0.368 60.1-132.8 -61.9 134.6 64.9 36.7 10.2 19 24 A H + 0 0 133 1,-0.2 4,-0.2 -2,-0.1 -1,-0.1 -0.659 46.7 152.5 -90.4 82.4 64.8 33.7 12.7 20 25 A S > + 0 0 37 -2,-1.4 3,-0.8 1,-0.2 -1,-0.2 0.537 39.2 95.3 -91.4 -11.3 65.5 35.8 15.8 21 26 A Q T 3 S+ 0 0 181 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.0 0.856 91.5 35.6 -53.2 -43.2 63.8 33.5 18.4 22 27 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.568 89.1 113.3 -93.0 -6.5 67.0 31.6 19.5 23 28 A I S < S- 0 0 34 -3,-0.8 2,-0.1 -4,-0.2 -3,-0.0 -0.190 82.5 -76.9 -69.1 158.1 69.6 34.3 19.3 24 29 A E - 0 0 68 1,-0.1 5,-0.2 91,-0.1 -1,-0.2 -0.351 48.2-121.6 -64.6 124.5 71.3 35.6 22.5 25 30 A L S S+ 0 0 161 -2,-0.1 2,-0.2 -3,-0.1 3,-0.2 -0.409 71.2 38.2 -62.0 132.9 69.2 38.0 24.5 26 31 A G S S- 0 0 18 122,-0.2 4,-0.3 1,-0.1 3,-0.3 -0.609 95.3 -65.4 120.3-172.6 70.7 41.4 25.1 27 32 A L S > S+ 0 0 27 -2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.437 93.4 96.8 -98.7 -4.9 72.8 44.1 23.4 28 33 A E H > S+ 0 0 146 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.890 86.3 48.0 -56.1 -41.7 76.2 42.4 22.9 29 34 A R H > S+ 0 0 33 -3,-0.3 4,-2.0 -5,-0.2 -1,-0.2 0.967 116.5 39.4 -66.1 -55.7 75.5 41.4 19.3 30 35 A V H > S+ 0 0 0 -4,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.883 115.1 55.2 -66.3 -36.1 74.2 44.7 18.0 31 36 A K H X S+ 0 0 89 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.917 106.7 50.4 -58.5 -46.8 76.9 46.5 20.1 32 37 A Q H X S+ 0 0 100 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.917 112.4 46.5 -59.4 -44.5 79.7 44.5 18.4 33 38 A V H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.921 111.2 51.9 -66.1 -42.6 78.4 45.2 14.9 34 39 A A H X>S+ 0 0 0 -4,-2.6 5,-2.6 1,-0.2 4,-0.5 0.899 110.8 48.8 -59.6 -41.3 78.0 49.0 15.8 35 40 A E H ><5S+ 0 0 119 -4,-2.3 3,-1.0 1,-0.2 -1,-0.2 0.923 108.3 53.4 -62.7 -45.9 81.6 49.0 17.0 36 41 A R H 3<5S+ 0 0 126 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.850 117.2 37.7 -56.3 -36.8 82.9 47.3 13.9 37 42 A L H 3<5S- 0 0 38 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.358 108.4-121.4-100.8 2.5 81.2 49.9 11.7 38 43 A D T <<5 + 0 0 101 -3,-1.0 3,-0.2 -4,-0.5 -3,-0.2 0.939 65.4 140.2 58.1 50.1 81.9 52.9 14.0 39 44 A L < + 0 0 1 -5,-2.6 -4,-0.1 1,-0.1 -1,-0.1 0.400 36.2 93.1-102.6 4.9 78.2 53.7 14.4 40 45 A L S S+ 0 0 35 -6,-0.4 115,-0.4 1,-0.2 -1,-0.1 0.576 83.0 52.7 -83.0 -5.7 78.1 54.7 18.1 41 46 A K + 0 0 162 -3,-0.2 -1,-0.2 1,-0.1 4,-0.0 -0.581 58.9 162.0-128.0 65.0 78.6 58.4 17.6 42 47 A P S S- 0 0 4 0, 0.0 93,-0.5 0, 0.0 -1,-0.1 0.673 74.2 -6.1 -64.9 -18.6 75.9 59.5 15.1 43 48 A A S S- 0 0 10 -3,-0.1 93,-0.2 95,-0.1 94,-0.1 -0.951 74.8-105.0-164.0 164.2 76.2 63.1 16.0 44 49 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 93,-0.1 0.716 110.9 44.1 -73.4 -16.0 78.1 65.1 18.6 45 50 A K E S-a 137 0A 60 91,-1.0 93,-2.1 90,-0.1 2,-0.4 -0.998 72.9-175.1-127.6 128.1 74.9 65.6 20.6 46 51 A I E -a 138 0A 7 -2,-0.4 111,-2.9 91,-0.2 112,-1.4 -0.986 9.6-169.8-128.2 130.0 72.4 62.8 21.2 47 52 A F E -ab 139 158A 1 91,-2.8 93,-2.9 -2,-0.4 2,-0.5 -0.979 7.6-163.1-116.7 128.4 69.0 62.7 22.9 48 53 A T E -ab 140 159A 3 110,-2.0 112,-2.4 -2,-0.5 2,-0.6 -0.946 4.8-161.6-116.3 130.4 67.3 59.4 23.7 49 54 A V E +ab 141 160A 0 91,-3.0 93,-2.6 -2,-0.5 2,-0.2 -0.942 13.2 170.8-124.0 111.2 63.6 59.4 24.5 50 55 A A E + b 0 161A 0 110,-3.3 112,-2.2 -2,-0.6 2,-0.2 -0.657 17.5 121.2-106.4 171.6 61.8 56.5 26.3 51 56 A G - 0 0 2 94,-0.4 113,-0.2 110,-0.3 94,-0.2 -0.740 61.8-109.3 151.8 161.9 58.3 56.4 27.6 52 57 A T S S+ 0 0 9 111,-2.1 2,-0.4 1,-0.4 112,-0.1 0.946 105.0 10.6 -78.6 -56.0 55.0 54.5 27.3 53 58 A N S S+ 0 0 27 1,-0.1 -1,-0.4 -3,-0.1 -3,-0.0 -0.960 119.8 33.7-123.1 145.2 53.2 57.3 25.5 54 59 A G > + 0 0 18 -2,-0.4 4,-1.8 -3,-0.1 5,-0.2 0.445 66.8 121.1 97.2 6.0 54.6 60.5 24.0 55 60 A K H > S+ 0 0 38 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.965 78.2 47.0 -62.2 -55.2 58.0 59.5 22.7 56 61 A G H > S+ 0 0 8 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.920 115.6 43.5 -54.0 -48.8 57.3 60.4 19.0 57 62 A T H > S+ 0 0 7 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.846 112.7 52.5 -75.2 -31.1 55.7 63.9 19.7 58 63 A T H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 3,-0.3 0.949 112.1 47.6 -59.0 -47.8 58.4 64.7 22.3 59 64 A C H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.903 110.1 51.6 -62.1 -40.1 61.0 63.9 19.6 60 65 A C H X S+ 0 0 3 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.798 108.2 51.4 -71.2 -25.2 59.2 65.9 17.0 61 66 A T H X S+ 0 0 0 -4,-1.4 4,-2.0 -3,-0.3 5,-0.2 0.926 111.1 47.7 -74.4 -46.6 59.1 69.0 19.3 62 67 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.935 113.8 49.1 -52.3 -52.2 62.9 68.7 19.9 63 68 A E H X S+ 0 0 13 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.921 108.7 51.4 -56.0 -47.5 63.4 68.3 16.2 64 69 A A H X S+ 0 0 19 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.894 113.9 43.8 -62.8 -40.1 61.2 71.4 15.3 65 70 A I H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.912 113.5 49.4 -69.6 -43.9 63.0 73.7 17.7 66 71 A L H <>S+ 0 0 0 -4,-2.4 5,-2.1 -5,-0.2 -2,-0.2 0.898 112.6 48.4 -66.2 -38.2 66.5 72.5 16.8 67 72 A L H ><5S+ 0 0 48 -4,-2.3 3,-2.3 1,-0.2 -2,-0.2 0.918 108.9 53.4 -64.6 -47.4 65.7 72.9 13.0 68 73 A A H 3<5S+ 0 0 38 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.823 103.6 58.6 -54.5 -33.2 64.3 76.4 13.7 69 74 A A T 3<5S- 0 0 37 -4,-1.7 -1,-0.3 201,-0.1 -2,-0.2 0.368 122.5-107.8 -78.4 4.0 67.6 77.1 15.4 70 75 A G T < 5S+ 0 0 66 -3,-2.3 -3,-0.2 1,-0.2 2,-0.2 0.664 72.4 139.5 82.4 16.8 69.5 76.3 12.1 71 76 A L < - 0 0 43 -5,-2.1 2,-0.6 65,-0.0 -1,-0.2 -0.543 58.4-114.4 -92.0 159.3 71.0 73.0 13.3 72 77 A R - 0 0 97 -2,-0.2 64,-2.4 62,-0.1 65,-2.0 -0.851 45.0-177.3 -91.9 121.9 71.3 69.7 11.3 73 78 A V E -c 137 0A 0 -2,-0.6 18,-2.4 63,-0.2 19,-0.4 -0.971 20.2-166.7-131.7 135.7 69.0 67.2 13.0 74 79 A G E -cD 138 90A 0 63,-2.0 65,-2.7 -2,-0.4 2,-0.4 -0.952 6.8-165.0-115.9 141.7 68.2 63.5 12.6 75 80 A V E -cD 139 89A 0 14,-2.3 14,-2.6 -2,-0.4 2,-0.5 -0.996 5.0-162.3-123.7 129.8 65.3 61.6 14.2 76 81 A Y E +cD 140 88A 0 63,-2.5 65,-2.1 -2,-0.4 2,-0.3 -0.937 23.7 168.0-103.8 132.0 64.9 57.9 14.4 77 82 A S - 0 0 14 10,-2.1 66,-0.1 -2,-0.5 -2,-0.0 -0.953 17.7-120.3-142.4 163.5 61.3 56.7 15.2 78 83 A S + 0 0 13 -2,-0.3 2,-0.1 64,-0.1 -22,-0.1 -0.967 65.0 20.7-161.5 151.0 59.2 53.6 15.3 79 84 A P S S- 0 0 63 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.731 70.5-140.1 -81.3-166.6 56.9 52.1 14.3 80 85 A H - 0 0 42 1,-0.1 4,-0.1 -2,-0.1 320,-0.1 -0.846 9.1-149.8-116.2 164.0 55.7 53.5 10.9 81 86 A L S S- 0 0 22 2,-0.3 -1,-0.1 -2,-0.3 3,-0.1 0.936 85.2 -14.8 -91.6 -63.9 52.2 54.2 9.4 82 87 A L S S+ 0 0 63 1,-0.3 2,-0.4 321,-0.0 3,-0.1 0.705 126.6 38.8-114.2 -35.1 52.5 53.8 5.6 83 88 A R > - 0 0 99 1,-0.1 3,-2.1 0, 0.0 -2,-0.3 -0.980 58.8-142.9-131.0 133.7 56.2 53.9 4.7 84 89 A Y G > S+ 0 0 10 -2,-0.4 3,-2.5 1,-0.3 4,-0.2 0.846 101.7 71.8 -55.3 -35.5 59.3 52.4 6.3 85 90 A T G > S+ 0 0 8 1,-0.3 3,-1.0 2,-0.2 10,-0.4 0.661 79.4 76.5 -59.4 -15.5 61.1 55.6 5.2 86 91 A E G < S+ 0 0 30 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.767 80.2 73.2 -57.9 -24.0 59.1 57.4 8.0 87 92 A R G < S+ 0 0 25 -3,-2.5 -10,-2.1 -4,-0.2 2,-0.5 0.655 96.7 46.6 -75.5 -13.5 61.5 55.9 10.5 88 93 A V E < +D 76 0A 1 -3,-1.0 7,-0.6 -12,-0.2 2,-0.5 -0.922 65.0 178.5-133.1 109.7 64.4 58.2 9.6 89 94 A R E -DE 75 94A 35 -14,-2.6 -14,-2.3 -2,-0.5 2,-0.4 -0.923 5.2-174.7-110.5 136.8 64.1 61.9 9.2 90 95 A I E > S-DE 74 93A 18 3,-2.7 3,-2.0 -2,-0.5 -16,-0.2 -1.000 81.9 -5.2-126.6 130.8 67.0 64.2 8.3 91 96 A Q T 3 S- 0 0 72 -18,-2.4 -1,-0.1 -2,-0.4 -17,-0.1 0.837 132.6 -60.4 50.9 32.7 66.3 68.0 8.3 92 97 A G T 3 S+ 0 0 26 -19,-0.4 2,-0.3 1,-0.2 -1,-0.3 0.451 116.8 107.4 82.7 3.7 62.6 67.0 8.9 93 98 A Q E < -E 90 0A 136 -3,-2.0 -3,-2.7 1,-0.0 -1,-0.2 -0.836 69.1-115.8-121.4 147.8 62.4 65.0 5.6 94 99 A E E -E 89 0A 71 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.1 -0.453 31.9-126.5 -71.2 149.8 62.3 61.3 4.7 95 100 A L - 0 0 28 -7,-0.6 -7,-0.1 -10,-0.4 -1,-0.1 -0.462 31.9 -87.4 -91.0 169.6 65.2 59.8 2.7 96 101 A S > - 0 0 53 -2,-0.2 4,-1.5 1,-0.1 3,-0.3 -0.387 30.7-119.8 -73.7 156.0 64.9 57.9 -0.6 97 102 A E H > S+ 0 0 115 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.879 114.9 59.6 -61.1 -37.5 64.4 54.2 -0.6 98 103 A A H > S+ 0 0 60 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.879 100.7 53.3 -62.1 -37.7 67.7 53.8 -2.4 99 104 A E H > S+ 0 0 82 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.917 110.5 48.9 -60.4 -42.8 69.6 55.5 0.4 100 105 A H H X S+ 0 0 1 -4,-1.5 4,-3.2 2,-0.2 5,-0.2 0.931 109.2 50.9 -63.6 -45.2 68.0 53.0 2.8 101 106 A S H X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.926 110.6 49.3 -60.4 -44.0 68.9 50.0 0.7 102 107 A H H X S+ 0 0 98 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.897 113.0 47.5 -60.9 -40.7 72.5 51.2 0.4 103 108 A S H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 3,-0.4 0.944 110.0 51.1 -66.2 -46.6 72.7 51.6 4.2 104 109 A F H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 -2,-0.2 0.919 107.5 55.4 -58.1 -39.5 71.1 48.2 4.9 105 110 A A H X S+ 0 0 21 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.871 105.3 51.3 -62.9 -36.6 73.7 46.7 2.6 106 111 A Q H X S+ 0 0 75 -4,-1.4 4,-2.3 -3,-0.4 -1,-0.2 0.887 111.5 48.0 -64.4 -40.1 76.6 48.2 4.6 107 112 A I H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.915 109.5 52.7 -65.6 -43.0 75.0 46.7 7.8 108 113 A E H X S+ 0 0 33 -4,-2.8 4,-0.7 1,-0.2 -2,-0.2 0.926 112.6 44.7 -59.6 -43.3 74.7 43.3 6.2 109 114 A A H >< S+ 0 0 82 -4,-2.0 3,-0.6 1,-0.2 -1,-0.2 0.918 114.3 49.6 -67.4 -44.9 78.3 43.4 5.2 110 115 A G H 3< S+ 0 0 15 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.782 99.6 63.4 -65.0 -31.6 79.5 44.6 8.6 111 116 A R H >< S+ 0 0 37 -4,-2.2 3,-2.5 1,-0.2 2,-0.2 0.772 74.8 179.4 -71.7 -23.0 77.6 42.1 10.8 112 117 A G T << S- 0 0 34 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.1 -0.436 72.4 -16.7 62.8-121.3 79.6 39.1 9.3 113 118 A D T 3 S+ 0 0 161 -2,-0.2 2,-0.4 2,-0.1 -1,-0.3 0.360 107.8 115.6 -96.9 5.7 78.2 36.0 11.1 114 119 A I < - 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