==== 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 (METHYLTRANSFERASE) 23-JAN-96 1NJA . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR J.FINER-MOORE,R.M.STROUD . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 13.0 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 27 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 29.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 0 1 3 0 1 0 1 1 1 0 0 0 0 1 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 2 1 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 M > 0 0 132 0, 0.0 3,-1.7 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 158.7 5.5 26.0 -41.6 2 2 A L T 3 + 0 0 27 1,-0.3 4,-0.2 2,-0.1 37,-0.1 0.780 360.0 51.8 -53.0 -35.6 4.5 29.7 -42.1 3 3 A E T >> S+ 0 0 8 1,-0.2 4,-1.4 2,-0.1 3,-1.0 0.462 76.8 103.2 -86.3 1.6 7.7 30.8 -43.8 4 4 A Q H <> S+ 0 0 69 -3,-1.7 4,-2.9 1,-0.3 5,-0.3 0.869 71.0 63.0 -52.2 -44.1 7.7 28.1 -46.4 5 5 A P H 3> S+ 0 0 36 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 0.874 103.8 49.6 -49.9 -40.1 6.4 30.4 -49.2 6 6 A Y H <> S+ 0 0 0 -3,-1.0 4,-2.3 2,-0.2 -2,-0.2 0.917 109.9 49.9 -66.5 -42.2 9.6 32.5 -48.9 7 7 A L H X S+ 0 0 10 -4,-1.4 4,-2.7 1,-0.2 -1,-0.2 0.940 111.1 50.1 -62.3 -41.0 11.7 29.4 -49.1 8 8 A D H X S+ 0 0 85 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.765 108.0 52.9 -67.5 -28.0 9.9 28.3 -52.2 9 9 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 -5,-0.3 -1,-0.2 0.907 111.3 46.6 -71.7 -43.9 10.4 31.7 -53.7 10 10 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.921 114.0 46.9 -64.4 -45.1 14.1 31.5 -53.1 11 11 A K H X S+ 0 0 108 -4,-2.7 4,-2.2 1,-0.2 5,-0.3 0.966 112.4 53.1 -59.2 -50.5 14.2 27.9 -54.5 12 12 A K H X>S+ 0 0 61 -4,-2.2 4,-3.5 2,-0.2 5,-0.7 0.880 110.5 43.3 -52.7 -50.7 12.2 29.1 -57.5 13 13 A V H X5S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.959 114.4 52.0 -63.5 -46.2 14.4 32.0 -58.4 14 14 A L H <5S+ 0 0 43 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.784 122.6 29.8 -60.7 -29.9 17.5 29.8 -57.9 15 15 A D H <5S+ 0 0 107 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.834 136.0 22.0 -98.3 -41.4 16.1 27.1 -60.2 16 16 A E H <5S+ 0 0 110 -4,-3.5 -3,-0.2 -5,-0.3 -2,-0.2 0.519 91.7 114.7-105.8 -11.1 13.9 28.9 -62.7 17 17 A G << - 0 0 13 -4,-2.3 2,-0.3 -5,-0.7 14,-0.2 -0.333 55.4-142.4 -66.7 141.0 15.3 32.4 -62.6 18 18 A H E -A 30 0A 146 12,-1.9 12,-2.8 1,-0.0 2,-0.2 -0.726 27.6 -99.7 -99.8 154.2 17.0 33.7 -65.7 19 19 A F E +A 29 0A 118 -2,-0.3 10,-0.2 10,-0.2 -1,-0.0 -0.531 42.4 179.9 -73.9 140.8 20.1 35.9 -65.5 20 20 A K E -A 28 0A 93 8,-2.4 8,-2.7 -2,-0.2 -3,-0.0 -0.985 26.4-127.2-144.2 122.8 19.3 39.6 -65.9 21 21 A P - 0 0 102 0, 0.0 2,-0.3 0, 0.0 3,-0.1 -0.374 37.1-149.2 -65.3 157.1 22.0 42.3 -65.8 22 22 A D - 0 0 27 1,-0.1 3,-0.4 -2,-0.0 5,-0.1 -0.884 25.3-106.8-135.1 168.6 21.2 45.0 -63.3 23 23 A R S S+ 0 0 153 -2,-0.3 -1,-0.1 1,-0.3 4,-0.1 0.929 119.4 46.4 -48.9 -59.8 21.4 48.7 -62.4 24 24 A T S S- 0 0 19 291,-0.1 -1,-0.3 2,-0.1 292,-0.1 0.772 113.4-124.1 -58.7 -25.4 24.0 48.3 -59.6 25 25 A H S S+ 0 0 167 -3,-0.4 2,-0.7 1,-0.1 -2,-0.1 0.540 79.3 112.5 90.1 14.8 25.8 46.0 -62.1 26 26 A T S S- 0 0 35 -5,-0.0 236,-0.4 289,-0.0 237,-0.2 -0.768 74.4-123.2-115.5 77.3 26.1 42.8 -60.1 27 27 A G - 0 0 9 -2,-0.7 235,-2.6 -5,-0.1 236,-0.3 0.421 27.8-151.6 -16.3 151.4 23.8 40.6 -62.2 28 28 A T E -AB 20 261A 3 -8,-2.7 -8,-2.4 233,-0.2 2,-0.5 -0.731 18.7-125.2-130.8 171.9 20.8 38.8 -60.9 29 29 A Y E +AB 19 260A 76 231,-2.1 231,-2.5 -10,-0.2 2,-0.3 -0.989 46.7 178.7-113.7 125.2 18.6 35.8 -61.4 30 30 A S E -AB 18 259A 15 -12,-2.8 -12,-1.9 -2,-0.5 2,-0.3 -0.973 30.9-167.5-140.2 157.6 15.0 37.0 -61.7 31 31 A I E - B 0 258A 19 227,-2.2 227,-1.6 -2,-0.3 2,-0.5 -0.902 23.0-136.3-129.8 153.8 11.4 36.0 -62.3 32 32 A F E S+ B 0 257A 171 -2,-0.3 225,-0.2 225,-0.2 224,-0.1 -0.978 72.3 18.5-118.2 125.7 8.6 38.5 -63.1 33 33 A G E + 0 0 41 223,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.712 65.6 156.2 84.8 112.5 5.3 38.1 -61.4 34 34 A H E - B 0 255A 44 221,-1.0 221,-3.1 -3,-0.1 2,-0.3 -0.951 17.4-168.2-162.8 151.0 4.9 36.1 -58.1 35 35 A Q E + B 0 254A 104 -2,-0.3 2,-0.3 219,-0.2 219,-0.2 -0.994 7.1 175.2-147.0 138.3 2.5 36.1 -55.3 36 36 A M E - B 0 253A 11 217,-1.5 217,-3.1 -2,-0.3 2,-0.4 -0.990 13.1-151.5-145.6 143.5 2.6 34.4 -51.9 37 37 A R E - B 0 252A 118 -2,-0.3 2,-0.4 215,-0.2 215,-0.2 -0.917 4.0-159.2-123.0 147.7 0.3 34.5 -48.9 38 38 A F E - B 0 251A 3 213,-2.9 213,-2.0 -2,-0.4 2,-1.3 -0.986 19.2-135.7-123.9 127.8 0.8 34.1 -45.1 39 39 A D E > - B 0 250A 54 -2,-0.4 3,-2.7 211,-0.2 4,-0.4 -0.671 15.6-162.9 -84.2 94.8 -2.1 33.3 -42.8 40 40 A L T 3 S+ 0 0 6 -2,-1.3 -1,-0.2 209,-1.1 210,-0.1 0.512 81.8 73.0 -57.0 -6.1 -1.5 35.7 -39.9 41 41 A S T 3 S+ 0 0 60 208,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.561 93.2 56.1 -84.9 -8.6 -3.7 33.7 -37.6 42 42 A K S < S- 0 0 147 -3,-2.7 2,-0.3 1,-0.4 -1,-0.2 0.672 123.3 -68.5 -94.8 -19.0 -1.1 31.0 -37.5 43 43 A G - 0 0 11 -4,-0.4 -1,-0.4 -3,-0.1 238,-0.2 -0.955 64.4 -51.9 155.1-174.1 1.8 33.2 -36.2 44 44 A F - 0 0 1 236,-2.9 2,-2.9 -2,-0.3 187,-0.1 -0.864 44.1-131.8 -99.7 123.8 4.1 36.1 -37.2 45 45 A P + 0 0 4 0, 0.0 2,-0.7 0, 0.0 189,-0.1 -0.144 55.2 140.4 -67.2 48.7 6.0 35.6 -40.5 46 46 A L - 0 0 3 -2,-2.9 -43,-0.1 234,-0.1 -2,-0.1 -0.855 62.4-106.4 -96.0 115.0 9.4 36.6 -39.1 47 47 A L - 0 0 1 -2,-0.7 5,-0.4 180,-0.2 3,-0.1 -0.143 33.8-176.0 -43.3 125.6 12.0 34.2 -40.7 48 48 A T S S+ 0 0 0 229,-0.2 259,-2.9 1,-0.1 -1,-0.1 0.560 78.3 69.8 -99.5 -15.2 13.4 31.5 -38.3 49 49 A T S S+ 0 0 0 1,-0.2 2,-0.3 257,-0.2 -1,-0.1 0.443 114.7 23.3 -80.2 1.2 15.9 30.1 -40.8 50 50 A K S S- 0 0 14 -3,-0.1 2,-0.3 257,-0.1 259,-0.3 -0.877 93.1-104.5-166.4 130.4 17.9 33.3 -40.4 51 51 A K - 0 0 132 257,-0.9 259,-0.3 256,-0.4 -3,-0.1 -0.431 36.6-171.4 -64.7 121.6 18.0 35.9 -37.6 52 52 A V - 0 0 6 -5,-0.4 2,-1.4 -2,-0.3 3,-0.1 -0.963 26.3-123.2-116.6 126.4 16.0 39.0 -38.5 53 53 A P >> - 0 0 59 0, 0.0 4,-1.3 0, 0.0 3,-1.0 -0.539 27.5-178.4 -73.5 95.6 16.2 42.1 -36.3 54 54 A F H 3> S+ 0 0 19 -2,-1.4 4,-2.7 1,-0.3 3,-0.4 0.877 77.7 64.2 -58.9 -42.0 12.6 42.8 -35.4 55 55 A G H 3> S+ 0 0 36 1,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.807 103.7 47.1 -53.5 -35.0 13.5 45.9 -33.4 56 56 A L H <> S+ 0 0 49 -3,-1.0 4,-1.4 2,-0.2 -1,-0.3 0.816 109.8 55.6 -74.7 -32.8 14.8 47.6 -36.5 57 57 A I H X S+ 0 0 1 -4,-1.3 4,-1.8 -3,-0.4 -2,-0.2 0.969 113.3 38.7 -64.1 -51.7 11.6 46.5 -38.3 58 58 A K H X S+ 0 0 31 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.904 111.4 54.1 -70.9 -41.9 9.3 48.2 -35.8 59 59 A S H X S+ 0 0 0 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.906 112.9 47.2 -59.6 -35.4 11.2 51.4 -35.1 60 60 A E H X S+ 0 0 27 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.881 112.0 50.2 -71.0 -37.4 11.2 52.0 -38.8 61 61 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.916 109.2 49.5 -66.6 -44.4 7.5 51.2 -39.0 62 62 A L H X S+ 0 0 4 -4,-3.0 4,-1.0 1,-0.2 6,-0.2 0.861 106.9 57.7 -62.1 -34.6 6.6 53.6 -36.2 63 63 A W H ><>S+ 0 0 0 -4,-1.5 5,-1.7 -5,-0.3 3,-0.5 0.923 108.5 45.7 -60.9 -42.8 8.6 56.2 -38.0 64 64 A F H ><5S+ 0 0 4 -4,-1.6 3,-2.2 1,-0.2 -2,-0.2 0.937 108.5 55.5 -65.0 -49.3 6.4 55.7 -41.1 65 65 A L H 3<5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.650 102.8 56.5 -59.0 -20.9 3.2 55.8 -39.0 66 66 A H T <<5S- 0 0 75 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.451 111.0-121.1 -89.4 -2.7 4.2 59.2 -37.6 67 67 A G T < 5 + 0 0 23 -3,-2.2 -3,-0.2 1,-0.2 2,-0.2 0.718 63.0 154.9 68.2 20.8 4.5 60.6 -41.1 68 68 A D < + 0 0 48 -5,-1.7 79,-0.3 -6,-0.2 -1,-0.2 -0.469 28.8 173.3 -81.7 149.2 8.0 61.3 -40.0 69 69 A T + 0 0 21 -2,-0.2 73,-2.5 78,-0.2 2,-0.4 0.240 44.8 110.5-136.1 3.3 10.8 61.6 -42.6 70 70 A N B > -F 141 0B 32 71,-0.2 3,-0.8 1,-0.1 4,-0.5 -0.739 61.0-145.1 -90.9 133.9 13.7 62.7 -40.4 71 71 A I T >> S+ 0 0 0 69,-2.6 4,-2.0 -2,-0.4 3,-0.7 0.767 88.5 80.7 -65.6 -25.3 16.5 60.4 -39.7 72 72 A R H 3> S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.855 86.3 56.0 -51.3 -43.3 16.9 61.7 -36.2 73 73 A F H <4 S+ 0 0 31 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.868 108.6 46.3 -58.1 -43.1 14.0 59.6 -34.8 74 74 A L H X4>S+ 0 0 0 -3,-0.7 5,-2.4 -4,-0.5 3,-2.2 0.924 107.4 58.4 -66.6 -43.9 15.6 56.3 -36.0 75 75 A L H ><5S+ 0 0 8 -4,-2.0 3,-2.1 1,-0.3 -2,-0.2 0.885 101.9 52.6 -54.9 -42.5 19.0 57.3 -34.6 76 76 A Q T 3<5S+ 0 0 92 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.497 110.4 51.7 -73.3 0.4 17.6 57.7 -31.1 77 77 A H T < 5S- 0 0 56 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.046 117.6-115.9-118.5 18.5 16.3 54.2 -31.7 78 78 A R T < 5S+ 0 0 182 -3,-2.1 2,-0.5 1,-0.2 -3,-0.2 0.620 70.8 139.5 54.4 20.1 19.7 52.8 -32.8 79 79 A N < + 0 0 0 -5,-2.4 -2,-0.2 -6,-0.1 -1,-0.2 -0.794 23.7 171.0 -95.3 123.7 18.3 52.2 -36.3 80 80 A H > + 0 0 95 -2,-0.5 3,-1.3 1,-0.1 4,-0.4 0.204 38.2 119.5-118.8 18.7 20.7 53.1 -39.0 81 81 A I T 3 S+ 0 0 58 1,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.762 85.1 32.0 -53.2 -33.2 18.8 51.6 -42.0 82 82 A W T >> S+ 0 0 40 -3,-0.1 4,-1.1 1,-0.1 3,-0.7 0.320 83.7 105.6-112.7 9.2 18.5 55.0 -43.7 83 83 A D H <> S+ 0 0 7 -3,-1.3 4,-2.9 1,-0.2 3,-0.5 0.892 73.4 63.7 -53.8 -45.5 21.7 56.9 -42.7 84 84 A E H 3> S+ 0 0 69 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.821 100.1 50.9 -48.5 -44.8 23.3 56.4 -46.2 85 85 A W H <> S+ 0 0 57 -3,-0.7 4,-1.4 2,-0.2 -1,-0.2 0.878 112.9 45.3 -64.8 -40.3 20.7 58.5 -48.0 86 86 A A H X S+ 0 0 0 -4,-1.1 4,-2.2 -3,-0.5 -2,-0.2 0.941 113.0 50.8 -67.7 -46.3 21.1 61.4 -45.6 87 87 A F H X S+ 0 0 0 -4,-2.9 4,-3.4 1,-0.2 5,-0.3 0.893 103.7 61.5 -57.2 -43.2 24.9 61.1 -45.7 88 88 A E H X S+ 0 0 74 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.930 108.1 40.3 -48.6 -57.9 24.7 61.2 -49.5 89 89 A K H < S+ 0 0 115 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.919 117.8 50.0 -59.3 -47.5 23.1 64.6 -49.7 90 90 A W H >< S+ 0 0 15 -4,-2.2 6,-0.6 49,-0.2 3,-0.5 0.921 111.8 45.1 -58.8 -51.3 25.3 65.9 -46.9 91 91 A V H 3< S+ 0 0 19 -4,-3.4 2,-1.5 1,-0.3 -1,-0.2 0.896 111.0 53.6 -63.2 -44.6 28.6 64.7 -48.3 92 92 A K T 3< S+ 0 0 175 -4,-2.2 2,-0.3 -5,-0.3 -1,-0.3 -0.454 102.2 86.5 -89.2 62.0 27.8 66.0 -51.8 93 93 A S S X S- 0 0 41 -2,-1.5 3,-1.3 -3,-0.5 -3,-0.0 -0.982 89.6 -94.8-160.4 151.9 27.1 69.5 -50.5 94 94 A D T 3 S+ 0 0 150 -2,-0.3 -1,-0.1 1,-0.3 -4,-0.0 0.739 114.1 49.6 -26.9 -65.0 28.7 72.8 -49.6 95 95 A E T 3 S+ 0 0 71 -3,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.831 81.3 104.8 -57.5 -36.8 29.2 72.4 -45.9 96 96 A Y < + 0 0 24 -3,-1.3 2,-0.5 -6,-0.6 -3,-0.1 -0.246 43.9 171.6 -56.2 114.3 30.9 69.0 -46.1 97 97 A H + 0 0 148 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.0 -0.988 38.3 64.8-126.6 111.6 34.6 69.6 -45.5 98 98 A G S S- 0 0 49 -2,-0.5 3,-0.0 1,-0.1 -2,-0.0 -0.983 82.1 -8.1 168.8-160.8 36.6 66.5 -45.1 99 99 A P S S- 0 0 57 0, 0.0 2,-2.4 0, 0.0 -1,-0.1 0.102 80.8 -81.7 -55.1 170.3 37.8 63.4 -47.0 100 100 A D + 0 0 113 1,-0.2 2,-1.3 2,-0.1 18,-0.1 -0.444 54.1 169.6 -76.9 66.8 36.7 62.3 -50.4 101 101 A M > + 0 0 3 -2,-2.4 3,-0.7 -10,-0.1 2,-0.5 -0.008 33.1 131.0 -71.0 37.3 33.5 60.6 -49.2 102 102 A T T 3 S+ 0 0 77 -2,-1.3 5,-0.1 1,-0.2 -2,-0.1 -0.796 75.9 4.1 -99.0 130.2 32.5 60.3 -52.9 103 103 A D T >> S+ 0 0 101 -2,-0.5 3,-1.7 1,-0.1 4,-1.6 0.725 84.4 156.1 70.9 25.5 31.3 57.0 -54.1 104 104 A F H <> + 0 0 23 -3,-0.7 4,-1.8 1,-0.3 5,-0.3 0.741 55.1 74.0 -54.8 -30.4 31.6 55.8 -50.4 105 105 A G H 34 S+ 0 0 25 2,-0.2 4,-0.4 1,-0.2 -1,-0.3 0.760 110.2 24.2 -56.6 -34.6 29.1 53.0 -50.9 106 106 A H H <> S+ 0 0 78 -3,-1.7 4,-2.6 2,-0.1 -2,-0.2 0.844 118.2 56.4 -98.3 -47.3 31.5 50.8 -52.9 107 107 A R H X S+ 0 0 58 -4,-1.6 4,-1.1 1,-0.2 8,-0.2 0.794 105.8 55.3 -56.0 -30.6 34.9 52.0 -51.8 108 108 A S H < S+ 0 0 22 -4,-1.8 -1,-0.2 -5,-0.3 7,-0.2 0.955 110.7 43.3 -68.5 -47.4 33.9 51.2 -48.2 109 109 A Q H 4 S+ 0 0 108 -4,-0.4 -2,-0.2 -5,-0.3 -1,-0.2 0.860 102.9 71.0 -66.5 -35.2 33.0 47.6 -49.0 110 110 A K H < S- 0 0 149 -4,-2.6 -1,-0.2 1,-0.1 -2,-0.2 0.904 110.8-100.5 -48.4 -61.4 36.1 47.1 -51.2 111 111 A D < + 0 0 87 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