==== 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 17-SEP-97 1TVW . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR J.FINER-MOORE,R.M.STROUD . 317 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15475.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 74.1 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 . 42 13.2 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 . 2 0.6 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 . 1 0.3 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 . 35 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 29.0 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 0 1 2 3 0 0 0 1 1 1 0 0 0 0 1 0 0 0 0 1 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 M > 0 0 118 0, 0.0 3,-0.9 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 153.8 5.6 25.5 -41.7 2 2 A L T 3 + 0 0 35 1,-0.2 37,-0.1 40,-0.1 45,-0.1 0.776 360.0 43.8 -54.3 -42.3 4.6 29.2 -41.8 3 3 A E T >> S+ 0 0 6 1,-0.2 3,-2.6 2,-0.1 4,-0.8 0.653 78.1 110.1 -83.4 -11.7 7.6 30.6 -43.8 4 4 A Q H X> + 0 0 65 -3,-0.9 4,-2.8 1,-0.3 3,-1.3 0.752 67.9 65.3 -29.1 -55.4 7.7 27.8 -46.4 5 5 A P H 3> S+ 0 0 36 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.782 102.5 48.4 -41.9 -41.3 6.5 30.1 -49.2 6 6 A Y H <> S+ 0 0 0 -3,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.839 111.7 48.1 -70.3 -37.9 9.6 32.3 -49.0 7 7 A L H X>S+ 0 0 71 -4,-2.6 3,-1.1 1,-0.2 4,-0.9 0.944 107.8 47.1 -52.8 -61.9 12.3 28.7 -57.2 13 13 A V H 3X5S+ 0 0 0 -4,-2.6 4,-0.9 1,-0.3 -1,-0.2 0.840 108.0 58.0 -52.6 -37.2 14.5 31.6 -58.3 14 14 A L H 3<5S+ 0 0 34 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.872 118.5 31.6 -62.0 -37.5 17.5 29.4 -57.8 15 15 A D H <<5S+ 0 0 114 -4,-1.6 -2,-0.2 -3,-1.1 -3,-0.1 0.917 135.4 18.4 -83.9 -84.2 16.1 26.9 -60.3 16 16 A E H <5S+ 0 0 105 -4,-0.9 -3,-0.2 -5,-0.1 -2,-0.1 0.278 94.2 125.9 -75.2 14.3 14.0 28.6 -63.0 17 17 A G << - 0 0 9 -4,-0.9 2,-0.3 -5,-0.6 14,-0.2 -0.456 51.4-145.7 -71.1 146.5 15.5 32.0 -62.2 18 18 A H E -A 30 0A 136 12,-1.6 12,-3.2 -2,-0.1 2,-0.1 -0.883 20.9-101.8-112.7 149.8 17.0 33.7 -65.3 19 19 A F E +A 29 0A 124 -2,-0.3 10,-0.2 10,-0.2 8,-0.0 -0.382 42.1 173.5 -69.5 148.6 20.1 35.9 -65.4 20 20 A K E -A 28 0A 107 8,-1.0 8,-1.0 -2,-0.1 6,-0.1 -0.956 27.3-125.6-156.9 129.1 19.6 39.7 -65.5 21 21 A P E -A 27 0A 78 0, 0.0 2,-0.3 0, 0.0 6,-0.2 -0.325 29.8-129.1 -71.1 169.4 22.2 42.5 -65.2 22 22 A D > - 0 0 25 4,-1.1 3,-0.8 1,-0.1 6,-0.0 -0.835 16.1-127.8-122.0 160.8 21.8 45.2 -62.6 23 23 A R T 3 S+ 0 0 169 1,-0.3 2,-1.9 -2,-0.3 -1,-0.1 0.969 121.9 46.6 -64.1 -50.1 21.7 49.0 -62.5 24 24 A T T 3 S- 0 0 14 291,-0.1 -1,-0.3 292,-0.1 0, 0.0 -0.394 125.8-115.5 -87.8 57.3 24.3 48.7 -59.7 25 25 A H S < S+ 0 0 143 -2,-1.9 2,-0.2 -3,-0.8 -2,-0.1 0.477 73.3 109.5 -9.8 97.3 26.0 46.2 -62.1 26 26 A T - 0 0 30 -6,-0.1 -4,-1.1 289,-0.0 2,-0.3 -0.526 68.3 -95.5-146.1-157.8 26.0 42.7 -60.7 27 27 A G E -A 21 0A 4 -2,-0.2 235,-2.5 -6,-0.2 236,-0.4 -0.839 35.4-164.5-126.8 165.8 24.0 39.8 -62.0 28 28 A T E -AB 20 261A 3 -8,-1.0 -8,-1.0 -2,-0.3 2,-0.7 -0.982 23.7-132.8-156.1 139.6 20.7 38.5 -60.7 29 29 A Y E -AB 19 260A 76 231,-2.9 231,-2.7 -2,-0.3 2,-0.3 -0.891 45.2-171.7 -90.9 118.4 18.5 35.5 -61.0 30 30 A S E -AB 18 259A 12 -12,-3.2 -12,-1.6 -2,-0.7 2,-0.3 -0.901 26.3-176.8-125.5 149.9 15.1 36.9 -61.7 31 31 A I E - B 0 258A 14 227,-2.9 227,-2.8 -2,-0.3 2,-0.5 -0.973 19.0-141.4-135.9 146.6 11.5 36.0 -62.0 32 32 A F E + B 0 257A 173 -2,-0.3 225,-0.2 225,-0.2 224,-0.1 -0.946 69.7 16.0-118.0 115.8 8.5 38.2 -62.9 33 33 A G E + 0 0 45 223,-1.7 2,-0.2 -2,-0.5 223,-0.2 0.479 65.6 154.2 94.5 120.2 5.2 37.7 -61.2 34 34 A H E - B 0 255A 48 221,-0.6 221,-2.3 -3,-0.1 2,-0.4 -0.810 20.3-164.7-175.9 138.0 4.7 35.8 -57.9 35 35 A Q E + B 0 254A 102 -2,-0.2 2,-0.3 219,-0.2 219,-0.2 -0.982 9.3 177.1-129.5 139.0 2.3 35.7 -54.9 36 36 A M E - B 0 253A 8 217,-1.5 217,-2.7 -2,-0.4 2,-0.3 -0.993 11.0-155.9-141.5 144.8 2.8 34.1 -51.6 37 37 A R E - B 0 252A 123 -2,-0.3 2,-0.4 215,-0.2 215,-0.2 -0.889 9.8-165.8-126.6 156.2 0.6 34.1 -48.5 38 38 A F E - B 0 251A 4 213,-1.7 213,-2.0 -2,-0.3 2,-1.3 -0.996 23.6-133.0-137.8 131.7 0.8 33.6 -44.8 39 39 A D E > - B 0 250A 49 -2,-0.4 3,-1.5 211,-0.2 211,-0.3 -0.716 19.1-165.9 -85.4 94.4 -2.1 33.0 -42.4 40 40 A L G > S+ 0 0 5 -2,-1.3 3,-0.9 209,-0.6 210,-0.2 0.649 82.2 71.4 -55.8 -19.1 -1.2 35.6 -39.7 41 41 A S G 3 S+ 0 0 49 208,-0.8 -1,-0.3 1,-0.2 3,-0.1 0.139 97.5 52.0 -84.3 18.5 -3.7 33.9 -37.4 42 42 A K G < S- 0 0 158 -3,-1.5 -1,-0.2 1,-0.5 2,-0.2 0.325 125.3 -48.4-131.7 1.2 -1.3 31.0 -37.1 43 43 A G < - 0 0 18 -3,-0.9 -1,-0.5 -4,-0.2 238,-0.2 -0.691 66.3 -71.2 143.9 162.4 1.9 32.8 -36.2 44 44 A F - 0 0 2 236,-3.0 2,-3.0 -2,-0.2 187,-0.1 -0.774 40.5-131.4 -89.3 122.4 4.1 35.7 -37.1 45 45 A P + 0 0 3 0, 0.0 2,-0.7 0, 0.0 186,-0.1 -0.235 56.5 142.0 -68.2 53.7 5.9 35.1 -40.4 46 46 A L - 0 0 1 -2,-3.0 -43,-0.1 234,-0.1 -2,-0.1 -0.891 61.2-106.4-100.3 115.4 9.3 36.2 -38.9 47 47 A L - 0 0 3 -2,-0.7 5,-0.4 180,-0.3 3,-0.3 -0.096 32.3-174.2 -46.9 127.7 11.9 33.9 -40.5 48 48 A T S S+ 0 0 0 1,-0.2 259,-1.9 258,-0.1 -1,-0.1 0.534 78.2 68.7 -98.4 -9.8 13.3 31.2 -38.1 49 49 A T S S+ 0 0 0 257,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.287 111.4 25.4 -92.4 12.3 16.0 29.9 -40.6 50 50 A K S S- 0 0 9 -3,-0.3 2,-0.5 259,-0.1 259,-0.2 -0.929 94.1 -97.4-172.0 140.6 17.9 33.2 -40.3 51 51 A K - 0 0 120 257,-0.4 259,-0.1 -2,-0.3 -3,-0.1 -0.597 40.6-171.3 -70.5 116.4 18.2 35.8 -37.6 52 52 A V - 0 0 6 -2,-0.5 2,-1.3 -5,-0.4 3,-0.1 -0.957 23.6-127.7-113.6 129.6 15.9 38.7 -38.4 53 53 A P >> + 0 0 54 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.582 25.3 179.5 -78.0 89.4 16.1 42.0 -36.4 54 54 A F H 3> S+ 0 0 15 -2,-1.3 4,-2.7 1,-0.2 5,-0.2 0.790 79.8 66.0 -59.7 -26.6 12.5 42.7 -35.2 55 55 A G H 3> S+ 0 0 41 1,-0.2 4,-1.8 2,-0.2 5,-0.3 0.951 101.5 46.3 -60.3 -46.7 13.9 45.7 -33.5 56 56 A L H <> S+ 0 0 37 -3,-0.7 4,-2.0 1,-0.2 -1,-0.2 0.915 112.3 51.5 -61.5 -42.8 14.8 47.3 -36.8 57 57 A I H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.950 111.6 45.6 -59.6 -54.4 11.4 46.5 -38.3 58 58 A K H X S+ 0 0 35 -4,-2.7 4,-2.2 2,-0.2 3,-0.4 0.974 114.0 45.0 -54.2 -67.0 9.3 47.9 -35.4 59 59 A S H X S+ 0 0 1 -4,-1.8 4,-1.8 1,-0.3 -1,-0.2 0.875 115.6 49.6 -46.1 -45.9 11.2 51.3 -35.0 60 60 A E H X S+ 0 0 22 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.3 0.911 110.5 49.6 -62.0 -42.0 11.2 51.7 -38.8 61 61 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 -3,-0.4 -1,-0.2 0.796 109.7 50.7 -68.9 -30.1 7.4 50.9 -39.0 62 62 A L H X S+ 0 0 1 -4,-2.2 4,-0.8 2,-0.2 -1,-0.2 0.839 106.5 55.1 -75.2 -33.6 6.6 53.4 -36.3 63 63 A W H ><>S+ 0 0 0 -4,-1.8 5,-2.0 -5,-0.3 3,-1.2 0.961 110.9 46.3 -61.6 -48.1 8.7 56.1 -38.1 64 64 A F H ><5S+ 0 0 5 -4,-2.2 3,-1.6 1,-0.3 -2,-0.2 0.925 110.0 52.9 -59.7 -45.5 6.5 55.3 -41.1 65 65 A L H 3<5S+ 0 0 1 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.573 107.2 52.7 -69.3 -10.8 3.3 55.4 -38.9 66 66 A H T <<5S- 0 0 74 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.454 106.9-126.3 -99.5 -4.4 4.3 58.9 -37.6 67 67 A G T < 5 + 0 0 25 -3,-1.6 2,-0.3 -4,-0.5 -3,-0.2 0.800 60.9 151.4 62.5 25.0 4.7 60.2 -41.1 68 68 A D < + 0 0 46 -5,-2.0 79,-0.3 -6,-0.2 -1,-0.3 -0.685 25.5 173.4 -88.1 139.0 8.2 61.2 -39.9 69 69 A T + 0 0 12 -2,-0.3 73,-2.1 78,-0.1 2,-0.3 0.349 42.4 109.8-124.6 -1.0 10.9 61.3 -42.5 70 70 A N B > -F 141 0B 25 71,-0.3 3,-0.9 1,-0.1 4,-0.5 -0.633 68.0-135.5 -79.9 136.3 13.8 62.7 -40.5 71 71 A I T 3> S+ 0 0 0 69,-2.1 4,-2.2 -2,-0.3 5,-0.2 0.574 90.3 87.1 -66.4 -8.5 16.6 60.2 -39.7 72 72 A R H 3> S+ 0 0 40 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.911 84.3 52.0 -58.4 -46.1 16.7 61.4 -36.1 73 73 A F H <> S+ 0 0 28 -3,-0.9 4,-0.9 2,-0.2 -1,-0.2 0.883 110.5 48.7 -58.2 -44.8 14.0 59.0 -34.9 74 74 A L H >4>S+ 0 0 0 -4,-0.5 5,-3.1 2,-0.2 3,-1.0 0.953 112.2 45.7 -63.7 -48.2 15.7 56.0 -36.4 75 75 A L H ><5S+ 0 0 8 -4,-2.2 3,-2.5 1,-0.3 -2,-0.2 0.901 107.4 61.0 -60.6 -39.5 19.2 56.9 -34.9 76 76 A Q H 3<5S+ 0 0 97 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.784 106.7 46.8 -54.8 -32.2 17.3 57.6 -31.6 77 77 A H T <<5S- 0 0 56 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.079 122.4-105.9 -99.6 20.8 16.3 53.9 -31.8 78 78 A R T < 5S+ 0 0 216 -3,-2.5 2,-0.5 1,-0.2 -3,-0.2 0.709 80.0 137.9 61.1 21.7 19.7 52.6 -32.6 79 79 A N < + 0 0 0 -5,-3.1 -1,-0.2 -6,-0.2 -2,-0.2 -0.861 24.6 166.5-103.4 124.4 18.4 52.1 -36.2 80 80 A H > + 0 0 95 -2,-0.5 3,-1.5 -3,-0.1 4,-0.4 0.357 34.8 119.8-118.6 7.9 20.6 53.1 -39.1 81 81 A I T 3 S+ 0 0 18 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.819 83.9 35.0 -39.5 -54.6 18.9 51.5 -42.1 82 82 A W T > S+ 0 0 35 1,-0.2 3,-2.5 2,-0.1 4,-0.5 0.555 84.4 106.7 -85.3 -6.4 18.3 54.7 -44.1 83 83 A D T X> S+ 0 0 8 -3,-1.5 3,-2.6 1,-0.3 4,-2.4 0.810 70.8 63.8 -36.9 -51.3 21.5 56.6 -43.1 84 84 A E H 3> S+ 0 0 75 -4,-0.4 4,-1.7 -3,-0.4 -1,-0.3 0.739 97.7 56.6 -50.3 -28.9 23.1 56.2 -46.5 85 85 A W H <4 S+ 0 0 56 -3,-2.5 -1,-0.3 2,-0.2 -2,-0.2 0.628 111.2 42.8 -80.6 -15.7 20.3 58.2 -48.1 86 86 A A H X> S+ 0 0 0 -3,-2.6 4,-2.1 -4,-0.5 3,-2.0 0.830 110.6 54.2 -91.5 -47.1 21.1 61.1 -45.8 87 87 A F H 3X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.3 5,-0.4 0.896 96.7 67.9 -55.5 -41.4 24.8 60.9 -46.1 88 88 A E H 3< S+ 0 0 62 -4,-1.7 4,-0.4 -5,-0.2 -1,-0.3 0.691 109.9 35.8 -54.4 -20.1 24.5 61.1 -49.9 89 89 A K H <4 S+ 0 0 107 -3,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.858 110.2 59.1 -97.8 -48.7 23.3 64.7 -49.5 90 90 A W H >< S+ 0 0 15 -4,-2.1 3,-0.5 1,-0.3 6,-0.4 0.851 114.7 40.4 -45.6 -42.6 25.5 65.7 -46.5 91 91 A V T 3< S+ 0 0 18 -4,-2.6 2,-0.7 1,-0.2 -1,-0.3 0.836 106.3 62.0 -79.2 -35.9 28.5 64.9 -48.7 92 92 A K T 3 S+ 0 0 149 -4,-0.4 2,-0.3 -5,-0.4 -1,-0.2 -0.081 96.3 100.5 -83.2 42.0 27.0 66.4 -51.9 93 93 A S S < S- 0 0 24 -2,-0.7 3,-0.1 -3,-0.5 -3,-0.0 -0.840 82.5-123.2-129.3 162.9 27.0 69.7 -50.1 94 94 A D S S+ 0 0 157 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.0 0.834 113.1 56.6 -68.4 -35.8 28.9 73.0 -49.7 95 95 A E S S+ 0 0 83 -5,-0.1 -1,-0.2 2,-0.0 -4,-0.1 0.811 79.6 108.1 -68.9 -30.4 29.3 72.3 -46.0 96 96 A Y + 0 0 24 -6,-0.4 2,-0.5 -3,-0.1 -5,-0.1 -0.253 45.5 178.1 -54.8 121.6 30.9 69.0 -46.5 97 97 A H + 0 0 147 2,-0.0 -1,-0.1 3,-0.0 -2,-0.0 -0.972 42.0 24.6-129.6 112.6 34.6 69.3 -45.5 98 98 A G S S+ 0 0 54 -2,-0.5 2,-0.1 -7,-0.1 3,-0.1 -0.955 90.9 29.6 144.8-156.9 36.8 66.2 -45.7 99 99 A P S S- 0 0 42 0, 0.0 2,-0.7 0, 0.0 -2,-0.0 -0.193 76.3-116.0 -48.9 107.4 37.3 62.8 -47.3 100 100 A D - 0 0 114 1,-0.2 -9,-0.0 -2,-0.1 -3,-0.0 -0.280 30.5-164.5 -51.8 96.8 35.7 62.9 -50.8 101 101 A M > + 0 0 0 -2,-0.7 3,-2.4 -10,-0.1 -1,-0.2 0.319 26.2 156.8 -71.2 6.8 33.0 60.3 -50.2 102 102 A T T 3 S- 0 0 74 1,-0.3 5,-0.1 2,-0.1 -14,-0.0 -0.037 78.0 -8.2 -39.5 126.1 32.3 59.8 -54.0 103 103 A D T >> S+ 0 0 87 1,-0.1 4,-2.2 3,-0.1 3,-0.9 0.731 84.4 162.2 49.1 33.4 30.7 56.3 -54.4 104 104 A F H <> + 0 0 13 -3,-2.4 4,-2.2 1,-0.3 5,-0.2 0.762 65.3 61.2 -48.3 -36.7 31.4 55.5 -50.8 105 105 A G H 3> S+ 0 0 14 2,-0.2 4,-1.0 -4,-0.2 -1,-0.3 0.926 109.6 39.5 -61.4 -45.9 28.9 52.6 -50.8 106 106 A H H X> S+ 0 0 81 -3,-0.9 3,-0.9 2,-0.2 4,-0.8 0.961 114.9 51.6 -69.9 -50.7 30.8 50.7 -53.5 107 107 A R H >< S+ 0 0 115 -4,-2.2 3,-0.5 1,-0.3 4,-0.4 0.838 111.5 48.0 -57.2 -32.8 34.2 51.5 -52.2 108 108 A S H 3< S+ 0 0 14 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.756 90.9 80.9 -80.4 -19.6 33.3 50.3 -48.7 109 109 A Q H << S+ 0 0 55 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.862 118.1 15.2 -52.5 -35.9 31.8 47.1 -50.2 110 110 A K S << S- 0 0 145 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.362 105.0-157.0-115.3 -1.8 35.3 45.9 -50.3 111 111 A D + 0 0 80 -4,-0.4 -3,-0.2 -5,-0.3 -4,-0.1 0.738 28.6 154.2 17.7 96.2 36.6 48.6 -47.9 112 112 A P S S- 0 0 75 0, 0.0 4,-0.5 0, 0.0 3,-0.1 0.570 77.9 -23.7-102.1-109.2 40.3 49.4 -48.2 113 113 A E S > S+ 0 0 127 1,-0.2 4,-0.8 2,-0.2 3,-0.4 0.834 138.4 60.3 -76.7 -31.7 41.6 52.9 -47.3 114 114 A F H > S+ 0 0 18 1,-0.2 4,-2.8 2,-0.1 5,-0.2 0.767 88.6 80.4 -64.4 -28.9 38.1 54.4 -47.9 115 115 A A H > S+ 0 0 20 -8,-0.2 4,-2.4 2,-0.2 5,-0.2 0.891 93.5 39.2 -43.1 -65.9 36.8 52.1 -45.2 116 116 A 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