==== 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 13-DEC-10 3PYZ . COMPND 2 MOLECULE: BIFUNCTIONAL FOLYLPOLYGLUTAMATE SYNTHASE/DIHYDROF . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR B.NOCEK,M.MAKOWSKA-GRZYSKA,N.MALTSEVA,W.ANDERSON,A.JOACHIMIA . 410 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17817.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 279 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 6.3 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 . 4 1.0 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 . 28 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 0 1 0 0 1 3 3 1 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 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 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 5 A Q 0 0 226 0, 0.0 14,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.7 7.3 43.7 1.4 2 6 A T - 0 0 66 1,-0.1 10,-0.1 13,-0.0 9,-0.0 -0.625 360.0-128.1 -84.7 122.5 9.1 40.6 0.1 3 7 A P - 0 0 15 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.099 22.5-142.7 -62.4 165.6 8.2 37.2 1.4 4 8 A Q > - 0 0 118 4,-0.1 3,-1.8 105,-0.0 102,-0.1 -0.753 31.6 -90.8-125.3 172.6 10.7 34.7 2.8 5 9 A A T 3 S+ 0 0 29 1,-0.3 101,-0.1 -2,-0.2 99,-0.1 0.799 127.3 46.8 -51.2 -34.9 11.3 31.0 2.8 6 10 A T T 3 S+ 0 0 119 96,-0.1 -1,-0.3 97,-0.1 3,-0.1 0.505 89.1 107.9 -89.0 -10.8 9.3 30.7 6.0 7 11 A S S < S- 0 0 23 -3,-1.8 5,-0.1 95,-0.1 95,-0.0 -0.373 81.1 -94.8 -67.5 146.7 6.4 32.8 4.8 8 12 A P >> - 0 0 84 0, 0.0 4,-1.5 0, 0.0 3,-1.4 -0.289 30.6-115.3 -56.2 148.2 3.1 31.1 4.1 9 13 A L H 3> S+ 0 0 5 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.847 114.8 63.7 -53.6 -39.9 2.4 30.2 0.5 10 14 A A H 3> S+ 0 0 73 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.811 100.7 52.6 -54.7 -34.3 -0.5 32.6 0.5 11 15 A A H <> S+ 0 0 42 -3,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.883 109.2 48.5 -75.3 -35.5 1.9 35.5 1.0 12 16 A W H X S+ 0 0 1 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.972 113.4 46.9 -60.7 -51.0 4.1 34.3 -1.9 13 17 A L H X S+ 0 0 26 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.935 111.4 50.8 -58.1 -47.7 1.0 34.1 -4.2 14 18 A C H X S+ 0 0 68 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.950 113.2 47.8 -54.1 -47.2 -0.2 37.5 -3.0 15 19 A Y H < S+ 0 0 41 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.870 111.7 47.4 -61.6 -40.4 3.3 38.8 -3.8 16 20 A L H >< S+ 0 0 3 -4,-2.7 3,-1.1 1,-0.2 103,-0.2 0.856 109.0 55.3 -73.5 -33.6 3.5 37.2 -7.3 17 21 A E H 3< S+ 0 0 115 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.812 106.6 52.1 -64.8 -30.1 -0.0 38.4 -8.2 18 22 A H T 3< S+ 0 0 148 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.385 77.8 128.7 -92.2 7.8 1.0 42.0 -7.4 19 23 A L < - 0 0 48 -3,-1.1 2,-1.3 -4,-0.1 3,-0.2 -0.318 62.3-130.3 -60.0 142.8 4.1 41.9 -9.7 20 24 A H + 0 0 133 1,-0.2 4,-0.2 2,-0.0 -1,-0.1 -0.651 50.5 149.0 -96.4 77.5 4.2 44.9 -12.0 21 25 A S > + 0 0 45 -2,-1.3 3,-0.8 1,-0.2 -1,-0.2 0.527 35.5 98.7 -97.7 -2.3 4.9 43.0 -15.2 22 26 A Q T 3 S+ 0 0 180 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.0 0.895 92.0 36.5 -48.8 -49.0 3.2 45.1 -17.8 23 27 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.595 87.6 116.2 -85.6 -10.2 6.4 46.9 -18.9 24 28 A I S < S- 0 0 36 -3,-0.8 2,-0.2 -4,-0.2 -3,-0.0 -0.183 79.7 -83.9 -68.7 156.8 9.0 44.0 -18.6 25 29 A E - 0 0 140 1,-0.1 5,-0.2 91,-0.0 -1,-0.1 -0.355 41.9-124.0 -68.6 125.4 10.6 42.9 -21.8 26 30 A L + 0 0 145 -2,-0.2 2,-0.1 -3,-0.1 3,-0.1 -0.409 68.9 56.6 -63.7 138.1 8.7 40.3 -23.9 27 31 A G S S- 0 0 11 122,-0.2 3,-0.5 1,-0.1 4,-0.4 -0.432 91.6 -78.0 122.1 166.6 10.6 37.1 -24.6 28 32 A L S > S+ 0 0 25 1,-0.2 4,-2.7 -2,-0.1 5,-0.3 0.534 95.9 95.3 -77.8 -8.6 12.4 34.1 -22.9 29 33 A E H > S+ 0 0 125 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.874 84.6 45.8 -57.7 -44.6 15.7 36.0 -22.1 30 34 A R H > S+ 0 0 34 -3,-0.5 4,-2.2 -5,-0.2 -1,-0.2 0.974 118.1 40.3 -64.2 -53.9 14.9 37.0 -18.5 31 35 A V H > S+ 0 0 0 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.867 115.2 53.0 -66.9 -37.0 13.5 33.7 -17.4 32 36 A K H X S+ 0 0 58 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.924 107.8 50.4 -63.2 -43.6 16.2 31.8 -19.2 33 37 A Q H X S+ 0 0 103 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.938 112.7 47.6 -63.7 -39.0 19.0 33.8 -17.6 34 38 A V H X S+ 0 0 0 -4,-2.2 4,-1.5 -5,-0.2 -2,-0.2 0.962 110.8 50.4 -64.9 -44.9 17.5 33.1 -14.2 35 39 A A H <>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 4,-0.4 0.868 110.4 51.7 -60.3 -36.5 17.1 29.4 -14.9 36 40 A E H ><5S+ 0 0 112 -4,-2.3 3,-1.0 3,-0.2 -1,-0.2 0.918 105.1 53.8 -67.6 -43.8 20.7 29.3 -16.0 37 41 A R H 3<5S+ 0 0 121 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.826 117.2 38.8 -58.1 -28.0 22.0 31.0 -12.8 38 42 A L T 3<5S- 0 0 35 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.380 108.3-122.5-107.5 1.1 20.1 28.3 -10.8 39 43 A D T < 5 + 0 0 115 -3,-1.0 3,-0.3 -4,-0.4 -3,-0.2 0.909 64.5 139.2 63.5 49.0 20.9 25.3 -13.2 40 44 A L < + 0 0 0 -5,-2.4 -4,-0.1 1,-0.2 -1,-0.1 0.289 33.2 98.3-108.8 3.4 17.2 24.5 -13.7 41 45 A L S S+ 0 0 42 -6,-0.3 115,-0.5 1,-0.2 -1,-0.2 0.637 87.1 41.2 -69.6 -15.9 17.3 23.7 -17.5 42 46 A K + 0 0 181 -3,-0.3 -1,-0.2 1,-0.1 4,-0.0 -0.642 61.4 165.4-134.2 71.9 17.5 19.8 -17.1 43 47 A P S S+ 0 0 8 0, 0.0 93,-0.5 0, 0.0 92,-0.1 0.716 74.1 4.1 -63.5 -24.8 15.2 18.8 -14.3 44 48 A A S S- 0 0 9 91,-0.1 93,-0.2 95,-0.1 94,-0.1 -0.960 77.4-108.8-151.4 161.6 15.2 15.2 -15.3 45 49 A P S S+ 0 0 105 0, 0.0 2,-0.5 0, 0.0 93,-0.1 0.789 110.0 46.5 -67.9 -19.1 17.1 13.1 -17.9 46 50 A K E S-a 138 0A 61 91,-1.1 93,-2.3 90,-0.1 2,-0.4 -0.975 71.4-179.6-129.0 122.8 13.8 12.7 -19.8 47 51 A I E -a 139 0A 6 -2,-0.5 111,-2.6 91,-0.2 112,-1.4 -0.981 9.7-171.1-125.6 129.6 11.4 15.6 -20.5 48 52 A F E -ab 140 159A 1 91,-2.5 93,-3.0 -2,-0.4 2,-0.4 -0.961 7.5-162.2-118.7 135.1 8.1 15.8 -22.2 49 53 A T E -ab 141 160A 1 110,-1.8 112,-2.0 -2,-0.4 2,-0.5 -0.956 5.5-161.0-121.8 128.7 6.4 19.1 -23.0 50 54 A V E +ab 142 161A 0 91,-2.6 93,-2.7 -2,-0.4 2,-0.2 -0.959 13.4 171.3-122.5 119.2 2.7 19.2 -23.8 51 55 A A E + b 0 162A 0 110,-3.2 112,-2.4 -2,-0.5 2,-0.2 -0.656 17.5 115.0-113.1 169.1 1.0 22.0 -25.6 52 56 A G - 0 0 1 94,-0.4 113,-0.2 110,-0.3 94,-0.1 -0.682 63.4-102.3 147.6 162.9 -2.5 22.4 -27.1 53 57 A T S S+ 0 0 15 111,-2.1 2,-0.3 1,-0.3 112,-0.1 0.966 104.2 7.5 -76.6 -54.9 -5.8 24.2 -26.8 54 58 A N S S+ 0 0 30 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.0 -0.944 119.1 37.5-125.0 147.5 -7.7 21.5 -25.0 55 59 A G > + 0 0 19 -2,-0.3 4,-1.8 -3,-0.1 5,-0.2 0.436 68.1 120.4 101.2 0.7 -6.5 18.2 -23.5 56 60 A K H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.953 78.0 46.2 -61.7 -48.9 -3.0 19.2 -22.1 57 61 A G H > S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.910 114.5 45.4 -65.0 -44.1 -3.8 18.2 -18.5 58 62 A T H > S+ 0 0 6 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.837 111.6 52.7 -74.8 -27.6 -5.4 14.8 -19.2 59 63 A T H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 3,-0.4 0.963 110.9 47.3 -62.6 -53.0 -2.6 13.9 -21.7 60 64 A C H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.853 110.9 52.6 -58.4 -36.5 0.0 14.7 -19.0 61 65 A C H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.830 107.3 51.4 -74.1 -24.5 -1.9 12.7 -16.5 62 66 A T H X S+ 0 0 0 -4,-1.5 4,-2.3 -3,-0.4 5,-0.3 0.949 111.5 46.3 -72.9 -48.1 -2.1 9.7 -18.8 63 67 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.943 113.3 51.9 -52.3 -47.0 1.6 9.8 -19.3 64 68 A E H X S+ 0 0 15 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.932 108.9 47.5 -55.6 -53.5 2.0 10.2 -15.6 65 69 A A H X S+ 0 0 15 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.905 114.7 47.0 -57.9 -42.6 -0.1 7.2 -14.6 66 70 A I H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.939 112.8 47.9 -69.6 -43.8 1.7 4.9 -17.1 67 71 A L H <>S+ 0 0 0 -4,-2.7 5,-2.1 -5,-0.3 -1,-0.2 0.846 112.7 48.2 -66.3 -33.5 5.1 6.0 -16.1 68 72 A L H ><5S+ 0 0 47 -4,-2.5 3,-2.4 -5,-0.2 -1,-0.2 0.888 107.8 55.2 -70.1 -39.5 4.4 5.6 -12.4 69 73 A A H 3<5S+ 0 0 35 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.786 102.5 58.6 -66.9 -21.8 2.9 2.1 -13.0 70 74 A A T 3<5S- 0 0 36 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.333 122.4-109.6 -82.7 5.8 6.2 1.3 -14.7 71 75 A G T < 5S+ 0 0 65 -3,-2.4 -3,-0.2 1,-0.2 2,-0.2 0.619 71.7 141.4 75.5 15.2 8.0 2.1 -11.4 72 76 A L < - 0 0 41 -5,-2.1 2,-0.6 1,-0.0 -1,-0.2 -0.520 57.5-114.6 -89.1 156.9 9.6 5.4 -12.7 73 77 A R - 0 0 94 -2,-0.2 64,-2.2 62,-0.0 65,-2.0 -0.840 45.0-177.7 -90.1 118.4 10.0 8.6 -10.7 74 78 A V E -c 138 0A 0 -2,-0.6 18,-2.2 63,-0.2 19,-0.5 -0.953 21.1-167.3-127.3 139.6 7.9 11.2 -12.4 75 79 A G E -cD 139 91A 0 63,-2.0 65,-2.7 -2,-0.4 2,-0.4 -0.925 8.2-164.7-118.8 143.2 7.1 15.0 -11.9 76 80 A V E -cD 140 90A 0 14,-2.5 14,-2.5 -2,-0.3 2,-0.5 -0.995 5.8-162.2-128.5 133.5 4.2 16.9 -13.6 77 81 A Y E +cD 141 89A 1 63,-2.5 65,-2.1 -2,-0.4 2,-0.3 -0.955 25.8 168.2-108.7 129.0 3.8 20.6 -13.9 78 82 A S - 0 0 15 10,-2.7 66,-0.1 -2,-0.5 -2,-0.0 -0.917 16.7-106.3-141.8 164.6 0.3 21.7 -14.7 79 83 A S + 0 0 12 -2,-0.3 2,-0.2 64,-0.1 -22,-0.1 -0.983 64.0 4.7-163.5 161.3 -2.0 24.7 -14.9 80 84 A P - 0 0 68 0, 0.0 2,-0.3 0, 0.0 5,-0.0 0.734 69.7-137.1 -78.6-164.9 -4.1 26.4 -14.0 81 85 A H - 0 0 47 -2,-0.2 4,-0.1 1,-0.1 323,-0.1 -0.873 8.4-149.0-118.3 160.3 -5.4 25.0 -10.7 82 86 A L S S- 0 0 17 -2,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.969 86.3 -11.7 -89.0 -59.4 -8.9 24.5 -9.3 83 87 A L S S+ 0 0 63 1,-0.3 2,-0.4 324,-0.0 -2,-0.1 0.745 125.8 33.6-113.0 -39.1 -8.7 25.0 -5.5 84 88 A R > - 0 0 109 1,-0.1 3,-2.3 0, 0.0 -1,-0.3 -0.987 60.5-137.1-133.3 135.1 -5.0 25.0 -4.4 85 89 A Y G > S+ 0 0 8 -2,-0.4 3,-2.4 1,-0.3 4,-0.2 0.820 103.2 72.6 -50.0 -36.5 -1.7 26.3 -6.0 86 90 A T G > S+ 0 0 7 1,-0.3 3,-1.1 2,-0.2 10,-0.5 0.672 78.7 77.1 -62.2 -15.9 -0.1 23.1 -4.8 87 91 A E G < S+ 0 0 29 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.776 80.1 73.2 -56.1 -27.0 -2.1 21.3 -7.6 88 92 A R G < S+ 0 0 21 -3,-2.4 -10,-2.7 -4,-0.2 2,-0.5 0.656 95.6 46.5 -71.2 -16.1 0.4 22.6 -10.1 89 93 A V E < +D 77 0A 1 -3,-1.1 7,-0.6 -12,-0.2 2,-0.4 -0.968 63.6 178.9-128.1 118.7 3.3 20.3 -9.1 90 94 A R E -DE 76 95A 34 -14,-2.5 -14,-2.5 -2,-0.5 2,-0.4 -0.950 4.9-175.4-117.5 139.2 2.9 16.6 -8.6 91 95 A I E > S-DE 75 94A 18 3,-2.7 3,-1.9 -2,-0.4 -16,-0.2 -0.997 80.6 -2.1-128.2 131.4 5.7 14.3 -7.7 92 96 A Q T 3 S- 0 0 73 -18,-2.2 -17,-0.1 -2,-0.4 3,-0.1 0.853 132.8 -59.6 55.0 32.8 5.0 10.6 -7.6 93 97 A G T 3 S+ 0 0 26 -19,-0.5 2,-0.3 1,-0.2 -1,-0.3 0.509 118.2 103.7 80.5 -0.1 1.4 11.4 -8.4 94 98 A Q E < S-E 91 0A 141 -3,-1.9 -3,-2.7 1,-0.0 -1,-0.2 -0.907 70.6-115.2-123.9 153.3 1.0 13.6 -5.3 95 99 A E E -E 90 0A 72 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.293 32.1-127.6 -73.7 156.1 1.0 17.2 -4.4 96 100 A L - 0 0 30 -7,-0.6 2,-0.1 -10,-0.5 -7,-0.1 -0.527 31.4 -86.2 -98.8 175.6 3.8 18.7 -2.2 97 101 A S > - 0 0 52 -2,-0.2 4,-1.4 1,-0.1 3,-0.3 -0.373 30.4-118.4 -82.2 156.7 3.5 20.8 1.0 98 102 A E H > S+ 0 0 112 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.900 115.0 58.3 -56.5 -41.5 3.0 24.5 1.0 99 103 A A H > S+ 0 0 57 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.840 100.2 55.4 -62.2 -38.2 6.2 24.9 2.8 100 104 A E H > S+ 0 0 89 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.925 110.8 47.1 -58.8 -40.6 8.2 23.1 0.0 101 105 A H H X S+ 0 0 1 -4,-1.4 4,-3.3 2,-0.2 5,-0.2 0.929 109.6 51.5 -67.5 -43.2 6.7 25.7 -2.4 102 106 A S H X S+ 0 0 3 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.909 112.4 47.7 -62.8 -39.8 7.6 28.7 -0.1 103 107 A H H X S+ 0 0 95 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.891 112.5 47.6 -68.0 -38.8 11.2 27.4 0.1 104 108 A S H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 3,-0.4 0.961 111.1 50.5 -69.2 -45.6 11.5 26.9 -3.6 105 109 A F H X S+ 0 0 0 -4,-3.3 4,-2.7 1,-0.2 -1,-0.2 0.888 106.5 57.2 -55.2 -42.5 10.0 30.3 -4.4 106 110 A A H X S+ 0 0 21 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.884 106.2 49.2 -58.1 -37.3 12.5 31.8 -1.9 107 111 A Q H X S+ 0 0 75 -4,-1.5 4,-3.0 -3,-0.4 -2,-0.2 0.926 110.4 50.2 -68.6 -39.1 15.4 30.3 -3.9 108 112 A I H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.952 110.7 49.5 -63.0 -42.5 14.0 31.7 -7.1 109 113 A E H X S+ 0 0 33 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.878 112.6 46.8 -67.6 -38.7 13.7 35.1 -5.5 110 114 A A H >< S+ 0 0 80 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.944 115.5 46.6 -64.9 -48.5 17.3 35.0 -4.3 111 115 A G H 3< S+ 0 0 17 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.706 98.7 66.4 -72.1 -21.1 18.6 33.8 -7.6 112 116 A R H >< S- 0 0 35 -4,-1.9 3,-2.2 1,-0.2 -1,-0.2 0.735 75.5-174.0 -76.4 -17.0 16.8 36.2 -9.9 113 117 A G T << S- 0 0 46 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.0 -0.416 70.2 -23.2 62.4-123.2 18.7 39.2 -8.6 114 118 A D T 3 S+ 0 0 142 -2,-0.2 2,-0.4 2,-0.1 -1,-0.3 0.288 106.4 120.2-105.5 11.2 17.2 42.4 -10.3 115 119 A I < - 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