==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-JUL-00 1FFL . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.R.SOTELO-MUNDO,L.CHANGCHIEN,F.MALEY,W.R.MONTFORT . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12942.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 15.9 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 25 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 1 0 2 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 1 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 1 2 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 X > 0 0 5 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 157.9 -11.9 -0.1 16.4 2 2 A K H > + 0 0 149 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.898 360.0 45.1 -43.2 -64.4 -9.5 -0.3 19.3 3 3 A Q H > S+ 0 0 55 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.867 117.1 49.2 -51.2 -40.3 -12.0 -0.5 22.2 4 4 A Y H >> S+ 0 0 0 -3,-0.2 4,-2.5 2,-0.2 3,-0.5 0.953 110.8 46.1 -65.1 -53.4 -14.0 -3.0 20.2 5 5 A L H 3X S+ 0 0 23 -4,-3.1 4,-2.5 1,-0.3 -1,-0.2 0.829 109.0 58.5 -59.4 -32.6 -11.1 -5.3 19.3 6 6 A E H 3X S+ 0 0 121 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.3 0.868 108.3 45.0 -64.6 -38.2 -10.0 -5.1 22.9 7 7 A L H S+ 0 0 68 -4,-2.4 4,-3.4 1,-0.3 5,-0.6 0.871 106.6 52.9 -50.0 -43.4 -11.1 -10.1 26.3 11 11 A V H X5S+ 0 0 0 -4,-2.9 4,-1.9 3,-0.2 -1,-0.3 0.899 111.0 46.7 -62.3 -41.1 -14.0 -12.4 25.6 12 12 A L H <5S+ 0 0 29 -4,-1.6 -2,-0.2 -3,-0.4 -1,-0.2 0.965 119.5 39.9 -64.7 -51.8 -11.7 -14.9 24.0 13 13 A D H <5S+ 0 0 113 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.954 133.6 18.3 -62.9 -53.3 -9.3 -14.8 26.9 14 14 A E H <5S+ 0 0 123 -4,-3.4 -3,-0.2 -5,-0.2 -2,-0.2 0.618 89.9 120.9 -99.3 -14.6 -11.6 -14.5 29.9 15 15 A G << - 0 0 17 -4,-1.9 2,-0.3 -5,-0.6 14,-0.2 -0.171 52.0-141.9 -54.0 138.6 -15.0 -15.7 28.5 16 16 A T E -A 28 0A 90 12,-2.8 12,-2.4 1,-0.0 2,-0.4 -0.780 29.2 -97.0-101.3 148.1 -16.6 -18.7 30.3 17 17 A Q E +A 27 0A 172 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.503 55.6 160.4 -68.4 120.3 -18.4 -21.4 28.4 18 18 A K E -A 26 0A 103 8,-2.8 8,-3.7 -2,-0.4 2,-0.3 -0.980 29.7-135.9-139.7 145.6 -22.2 -20.7 28.5 19 19 A N E -A 25 0A 114 -2,-0.3 6,-0.2 6,-0.3 2,-0.2 -0.728 16.5-140.6-103.4 154.8 -25.0 -22.0 26.3 20 20 A D > - 0 0 35 4,-1.9 3,-1.4 -2,-0.3 -1,-0.0 -0.478 36.7 -86.0-106.5-179.9 -27.8 -19.9 24.9 21 21 A R T 3 S+ 0 0 226 1,-0.3 -2,-0.0 -2,-0.2 -1,-0.0 0.710 125.4 53.0 -57.0 -23.7 -31.5 -20.6 24.3 22 22 A T T 3 S- 0 0 63 2,-0.2 -1,-0.3 241,-0.0 3,-0.1 0.624 116.0-108.9 -89.2 -14.2 -30.9 -22.2 20.9 23 23 A G S < S+ 0 0 48 -3,-1.4 2,-0.3 1,-0.4 -2,-0.1 0.226 77.5 129.9 104.6 -13.5 -28.3 -24.7 22.1 24 24 A T - 0 0 22 -5,-0.1 -4,-1.9 1,-0.1 -1,-0.4 -0.575 59.1-121.4 -76.1 135.8 -25.4 -22.9 20.5 25 25 A G E -A 19 0A 14 -2,-0.3 185,-3.7 -6,-0.2 186,-0.4 -0.462 28.6-168.6 -78.8 151.0 -22.5 -22.3 22.9 26 26 A T E -AB 18 209A 8 -8,-3.7 -8,-2.8 183,-0.3 2,-0.6 -0.921 23.3-130.6-134.2 158.6 -21.1 -18.9 23.6 27 27 A L E -AB 17 208A 34 181,-3.0 181,-1.9 -2,-0.3 2,-0.4 -0.956 43.1-175.7-104.2 122.1 -18.1 -17.6 25.3 28 28 A S E -AB 16 207A 7 -12,-2.4 -12,-2.8 -2,-0.6 2,-0.3 -0.942 27.3-175.8-136.8 151.4 -19.3 -15.0 27.8 29 29 A I E - B 0 206A 18 177,-2.4 177,-2.3 -2,-0.4 2,-0.5 -0.895 23.9-132.5-128.5 158.6 -18.2 -12.4 30.3 30 30 A F E S+ B 0 205A 163 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.956 70.0 13.9-122.2 120.9 -20.4 -10.3 32.6 31 31 A G E + 0 0 44 173,-2.2 2,-0.3 -2,-0.5 -1,-0.2 0.665 63.2 159.7 87.9 112.1 -20.0 -6.5 33.0 32 32 A H E - B 0 203A 38 171,-1.2 171,-2.3 -3,-0.1 2,-0.3 -0.974 16.3-165.5-159.4 151.3 -17.9 -4.4 30.6 33 33 A Q E + B 0 202A 110 -2,-0.3 2,-0.4 169,-0.2 169,-0.2 -0.946 6.5 177.6-149.9 124.0 -17.7 -0.8 29.7 34 34 A M E - B 0 201A 10 167,-2.2 167,-2.6 -2,-0.3 2,-0.3 -0.958 17.2-143.0-126.2 146.3 -16.0 1.1 26.9 35 35 A R E - B 0 200A 131 -2,-0.4 2,-0.4 165,-0.2 165,-0.2 -0.816 7.7-165.1-109.8 148.7 -16.1 4.8 26.1 36 36 A F E - B 0 199A 4 163,-1.4 163,-2.7 -2,-0.3 2,-0.7 -0.951 15.0-144.6-135.1 112.0 -16.2 6.5 22.7 37 37 A N E > - B 0 198A 65 -2,-0.4 3,-1.2 161,-0.2 161,-0.2 -0.663 10.9-156.3 -75.3 116.4 -15.4 10.2 22.4 38 38 A L G > S+ 0 0 6 159,-2.5 3,-1.0 -2,-0.7 -1,-0.2 0.686 88.6 66.1 -71.3 -14.7 -17.7 11.3 19.7 39 39 A Q G 3 S+ 0 0 80 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.748 92.3 64.2 -76.0 -20.3 -15.5 14.3 18.8 40 40 A D G < S- 0 0 120 -3,-1.2 187,-0.3 1,-0.3 -1,-0.2 0.485 121.7 -82.5 -78.6 -3.5 -12.9 11.7 17.7 41 41 A G < - 0 0 17 -3,-1.0 -1,-0.3 -4,-0.1 188,-0.2 -0.508 60.1 -44.3 124.7 166.8 -15.3 10.5 14.9 42 42 A F - 0 0 2 186,-1.8 2,-2.4 -2,-0.2 137,-0.1 -0.567 53.6-127.5 -73.4 122.4 -18.2 8.3 14.3 43 43 A P + 0 0 2 0, 0.0 2,-0.7 0, 0.0 139,-0.1 -0.393 52.4 148.0 -72.4 69.4 -17.7 4.8 15.9 44 44 A L - 0 0 2 -2,-2.4 132,-0.1 184,-0.1 -2,-0.0 -0.926 55.7-110.6-108.7 112.3 -18.3 2.7 12.9 45 45 A V - 0 0 0 -2,-0.7 5,-0.3 130,-0.1 3,-0.2 -0.073 33.8-176.0 -43.1 127.4 -16.2 -0.5 13.0 46 46 A T + 0 0 0 179,-0.2 209,-3.4 1,-0.1 2,-0.5 0.795 68.7 76.8-100.1 -35.0 -13.5 -0.4 10.3 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.2 1,-0.1 175,-0.2 0.224 113.6 21.0 -64.7 21.1 -11.8 -3.9 10.6 48 48 A K S S- 0 0 18 -2,-0.5 209,-0.3 207,-0.2 -1,-0.1 -0.682 96.2 -99.3 174.8 129.6 -14.9 -5.1 8.7 49 49 A R - 0 0 104 206,-0.7 2,-0.4 -2,-0.2 209,-0.3 -0.358 35.1-167.8 -66.3 133.4 -17.4 -3.4 6.5 50 50 A C - 0 0 22 -5,-0.3 2,-1.0 -2,-0.1 3,-0.1 -0.974 19.3-133.2-123.0 134.5 -20.8 -2.4 8.1 51 51 A H >> - 0 0 139 -2,-0.4 4,-0.8 1,-0.2 3,-0.7 -0.760 16.8-172.5 -94.1 102.2 -23.8 -1.2 6.1 52 52 A L H 3> S+ 0 0 21 -2,-1.0 4,-2.7 1,-0.2 5,-0.2 0.695 70.8 82.6 -62.8 -23.9 -25.1 1.9 7.8 53 53 A R H 3> S+ 0 0 100 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.910 93.9 43.0 -50.9 -52.1 -28.2 1.9 5.6 54 54 A S H <> S+ 0 0 26 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.934 112.3 56.4 -60.5 -46.3 -30.1 -0.7 7.7 55 55 A I H X S+ 0 0 2 -4,-0.8 4,-2.0 1,-0.2 3,-0.2 0.951 109.1 44.4 -48.1 -60.5 -29.0 1.1 10.9 56 56 A I H X S+ 0 0 8 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.918 112.2 49.9 -54.4 -52.0 -30.4 4.5 9.8 57 57 A H H X S+ 0 0 7 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.862 110.8 51.8 -58.8 -34.5 -33.8 3.2 8.6 58 58 A E H X S+ 0 0 11 -4,-2.3 4,-2.4 -3,-0.2 -1,-0.2 0.892 109.3 48.6 -69.2 -39.5 -34.2 1.2 11.8 59 59 A L H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.944 112.3 47.8 -64.5 -49.0 -33.5 4.2 14.0 60 60 A L H X S+ 0 0 9 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.884 110.4 54.0 -58.1 -40.5 -35.9 6.4 12.1 61 61 A W H ><>S+ 0 0 0 -4,-1.9 5,-1.4 -5,-0.3 3,-0.9 0.930 107.7 49.8 -60.1 -48.0 -38.5 3.6 12.3 62 62 A F H ><5S+ 0 0 2 -4,-2.4 3,-3.2 1,-0.3 -2,-0.2 0.962 106.6 54.3 -55.0 -56.3 -38.1 3.5 16.1 63 63 A L H 3<5S+ 0 0 5 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.696 100.5 61.8 -53.7 -20.7 -38.6 7.2 16.4 64 64 A Q T <<5S- 0 0 97 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.576 108.9-125.7 -82.1 -9.8 -41.9 6.9 14.5 65 65 A G T < 5 + 0 0 23 -3,-3.2 2,-0.3 -4,-0.4 -3,-0.2 0.681 60.5 149.5 72.7 17.1 -43.1 4.6 17.3 66 66 A D < + 0 0 56 -5,-1.4 29,-0.3 1,-0.1 -1,-0.3 -0.665 30.0 177.7 -87.6 136.8 -43.9 2.0 14.7 67 67 A T + 0 0 25 -2,-0.3 23,-2.2 28,-0.1 24,-0.4 0.099 56.6 90.6-123.4 17.9 -43.7 -1.7 15.6 68 68 A N B S-F 89 0B 35 21,-0.2 3,-0.5 22,-0.1 4,-0.3 -0.910 73.7-135.7-112.1 142.7 -44.7 -3.1 12.2 69 69 A I S > S+ 0 0 8 19,-2.5 4,-2.2 -2,-0.4 3,-0.3 0.512 78.4 103.0 -79.1 -1.1 -42.0 -3.9 9.6 70 70 A A H > S+ 0 0 44 18,-0.3 4,-2.4 1,-0.3 3,-0.4 0.908 80.8 48.6 -43.7 -58.6 -43.9 -2.3 6.7 71 71 A Y H > S+ 0 0 39 -3,-0.5 4,-0.9 1,-0.3 -1,-0.3 0.892 110.2 53.4 -50.9 -43.4 -41.8 0.9 6.7 72 72 A L H 4>S+ 0 0 0 -3,-0.3 5,-2.5 -4,-0.3 3,-0.5 0.890 108.8 49.5 -60.7 -39.5 -38.7 -1.3 6.8 73 73 A H H ><5S+ 0 0 82 -4,-2.2 3,-3.0 -3,-0.4 -2,-0.2 0.898 99.2 62.9 -68.0 -41.8 -39.9 -3.2 3.8 74 74 A E H 3<5S+ 0 0 154 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.795 113.6 38.6 -52.8 -26.5 -40.7 -0.1 1.7 75 75 A N T 3<5S- 0 0 49 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.202 119.4-114.0-108.5 12.5 -37.0 0.5 1.9 76 76 A N T < 5 + 0 0 122 -3,-3.0 2,-0.5 1,-0.2 -3,-0.3 0.940 63.7 150.0 51.4 56.5 -36.1 -3.2 1.6 77 77 A V < + 0 0 2 -5,-2.5 3,-0.3 -8,-0.2 -1,-0.2 -0.969 16.1 172.2-118.2 110.6 -34.7 -3.5 5.1 78 78 A T >> + 0 0 79 -2,-0.5 3,-1.8 1,-0.2 4,-0.5 0.284 39.3 114.1-109.3 13.3 -35.2 -7.0 6.4 79 79 A I T 34 S+ 0 0 64 1,-0.3 -1,-0.2 2,-0.1 4,-0.0 0.625 86.4 45.0 -58.1 -10.9 -33.3 -7.2 9.7 80 80 A W T >> S+ 0 0 19 -3,-0.3 4,-1.9 2,-0.1 3,-1.2 0.425 82.9 92.8-113.4 1.0 -36.7 -7.6 11.5 81 81 A D T <4 S+ 0 0 68 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.907 75.5 68.0 -58.1 -46.2 -38.4 -10.2 9.3 82 82 A E T 3< S+ 0 0 155 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.728 113.6 28.9 -46.4 -28.4 -37.1 -13.1 11.4 83 83 A W T <4 S+ 0 0 96 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.744 94.8 99.7-107.8 -32.4 -39.3 -11.9 14.3 84 84 A A < - 0 0 19 -4,-1.9 6,-0.2 4,-0.1 2,-0.1 -0.161 66.9-129.6 -56.5 152.4 -42.3 -10.2 12.7 85 85 A D > - 0 0 65 4,-1.5 3,-2.5 1,-0.0 -1,-0.1 -0.289 44.0 -73.4 -93.0-175.8 -45.5 -12.3 12.4 86 86 A E T 3 S+ 0 0 168 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.784 136.2 48.3 -49.9 -32.1 -47.6 -12.7 9.3 87 87 A N T 3 S- 0 0 107 2,-0.1 -1,-0.3 -18,-0.0 -17,-0.2 0.540 120.8-107.6 -86.6 -8.2 -48.9 -9.2 9.6 88 88 A G S < S+ 0 0 7 -3,-2.5 -19,-2.5 1,-0.3 2,-0.5 0.725 71.3 147.1 87.4 22.4 -45.4 -7.8 10.1 89 89 A D B +F 68 0B 67 -21,-0.2 -4,-1.5 1,-0.1 -1,-0.3 -0.815 29.8 179.4 -98.3 131.3 -46.1 -7.1 13.7 90 90 A L - 0 0 3 -23,-2.2 52,-2.4 -2,-0.5 53,-0.2 0.457 45.3-119.1-104.3 -7.3 -43.3 -7.4 16.3 91 91 A G - 0 0 22 -24,-0.4 2,-2.3 50,-0.2 -1,-0.4 -0.436 61.1 -28.7 95.5-174.3 -45.3 -6.5 19.3 92 92 A P S S+ 0 0 15 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.381 90.3 148.3 -75.8 62.9 -44.8 -3.5 21.7 93 93 A V >> - 0 0 2 -2,-2.3 3,-1.4 47,-0.1 4,-1.3 -0.133 62.2 -44.7 -88.7-173.2 -41.0 -3.4 21.1 94 94 A Y H >> S+ 0 0 6 1,-0.3 4,-2.5 2,-0.2 3,-0.8 0.680 132.9 47.5 -14.1 -80.8 -38.6 -0.5 21.2 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-2.2 1,-0.3 5,-0.3 0.827 112.2 50.0 -37.2 -52.7 -40.5 2.0 19.1 96 96 A K H <> S+ 0 0 45 -3,-1.4 4,-2.0 -5,-0.2 -1,-0.3 0.887 114.7 43.2 -58.1 -43.2 -43.8 1.5 21.0 97 97 A Q H - 0 0 24 4,-1.8 3,-1.3 -2,-0.5 0, 0.0 -0.427 29.0-111.2 -86.4 164.3 -49.4 3.6 31.8 104 104 A P T 3 S+ 0 0 142 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.661 114.6 61.2 -70.4 -13.7 -52.0 1.7 34.0 105 105 A D T 3 S- 0 0 98 2,-0.0 -2,-0.0 0, 0.0 0, 0.0 0.160 124.5 -92.3-101.0 18.9 -54.3 4.8 33.8 106 106 A G S < S+ 0 0 60 -3,-1.3 2,-0.2 1,-0.3 0, 0.0 0.576 85.5 121.3 87.8 9.3 -54.8 4.9 30.0 107 107 A R - 0 0 138 2,-0.0 -4,-1.8 0, 0.0 2,-0.4 -0.483 50.9-144.8 -99.9 174.6 -51.9 7.2 29.0 108 108 A H E -G 102 0C 110 -6,-0.2 2,-0.3 -2,-0.2 -7,-0.1 -0.909 17.0-145.5-140.2 106.3 -49.0 6.8 26.7 109 109 A I E -G 101 0C 51 -8,-3.1 -8,-2.2 -2,-0.4 2,-1.0 -0.560 4.4-144.7 -78.5 137.0 -45.8 8.5 27.7 110 110 A D > - 0 0 34 -2,-0.3 4,-2.8 -10,-0.2 -11,-0.2 -0.809 19.1-178.6 -98.7 90.3 -43.6 9.8 25.0 111 111 A Q H > S+ 0 0 23 -13,-1.3 4,-2.4 -2,-1.0 -12,-0.2 0.803 78.0 56.3 -62.4 -29.2 -40.2 9.2 26.5 112 112 A I H > S+ 0 0 0 -14,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.928 112.1 39.6 -70.3 -44.6 -38.3 10.7 23.6 113 113 A T H > S+ 0 0 44 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.935 113.7 56.0 -67.9 -44.8 -40.1 14.0 23.8 114 114 A T H X S+ 0 0 62 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.947 109.6 46.7 -49.4 -51.6 -39.9 13.9 27.6 115 115 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.875 109.4 53.7 -60.1 -40.2 -36.2 13.5 27.3 116 116 A L H X S+ 0 0 14 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.919 106.8 51.8 -61.9 -43.5 -35.9 16.4 24.8 117 117 A N H >X S+ 0 0 83 -4,-2.7 4,-3.2 1,-0.2 3,-0.5 0.958 110.5 48.7 -57.2 -51.8 -37.7 18.7 27.1 118 118 A Q H 3X S+ 0 0 27 -4,-2.1 4,-3.2 1,-0.3 7,-0.2 0.917 108.2 52.2 -55.8 -49.1 -35.4 17.9 30.0 119 119 A L H 3< S+ 0 0 7 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.821 118.5 39.5 -59.3 -28.3 -32.2 18.4 27.9 120 120 A K H << S+ 0 0 111 -4,-1.6 -2,-0.2 -3,-0.5 -1,-0.2 0.816 130.2 24.3 -91.0 -32.7 -33.6 21.8 26.9 121 121 A N H < S+ 0 0 129 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.549 135.7 19.0-113.0 -7.3 -35.1 22.9 30.2 122 122 A D >< + 0 0 90 -4,-3.2 3,-2.2 -5,-0.3 -1,-0.1 -0.247 62.8 164.6-160.3 59.6 -33.2 21.1 33.0 123 123 A P T 3 S+ 0 0 45 0, 0.0 31,-0.7 0, 0.0 -4,-0.1 0.641 73.3 63.5 -54.5 -23.3 -29.9 19.7 31.6 124 124 A D T 3 S+ 0 0 131 -6,-0.1 -5,-0.1 29,-0.1 4,-0.0 0.492 75.4 125.1 -84.7 -0.8 -28.5 19.0 35.0 125 125 A S < - 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