==== 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 24-JAN-06 2FTQ . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR W.R.MONTFORT,S.A.ROBERTS . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13039.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 70.8 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 . 40 15.2 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 . 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 . 27 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 1 0 0 1 1 1 0 0 0 0 1 0 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 . 0 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,-2.7 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 154.0 16.0 32.5 44.1 2 2 A K H > + 0 0 134 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.846 360.0 45.8 -52.0 -53.8 13.2 32.8 41.7 3 3 A Q H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.842 114.8 50.2 -59.6 -38.1 10.4 33.2 44.3 4 4 A Y H > S+ 0 0 0 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.924 111.4 45.2 -69.8 -46.7 12.6 35.7 46.3 5 5 A L H X S+ 0 0 23 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.859 111.7 54.1 -64.2 -36.0 13.4 38.0 43.3 6 6 A E H X S+ 0 0 102 -4,-2.3 4,-2.3 -5,-0.3 -2,-0.2 0.917 109.1 48.9 -64.6 -42.6 9.7 37.8 42.3 7 7 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.940 110.5 50.1 -57.9 -52.5 8.8 39.0 45.8 8 8 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.911 111.3 48.6 -53.6 -47.6 11.3 41.8 45.5 9 9 A Q H X S+ 0 0 74 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.881 110.1 52.5 -62.3 -39.3 9.9 42.9 42.1 10 10 A K H X>S+ 0 0 74 -4,-2.3 4,-2.9 2,-0.2 5,-0.5 0.908 108.9 48.4 -61.5 -46.4 6.3 42.8 43.5 11 11 A V H X5S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.941 114.2 47.8 -61.2 -44.5 7.3 45.1 46.5 12 12 A L H <5S+ 0 0 36 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.934 120.1 37.8 -57.6 -47.9 9.0 47.4 44.0 13 13 A D H <5S+ 0 0 114 -4,-2.7 -2,-0.2 1,-0.1 -1,-0.2 0.779 135.1 16.9 -76.4 -36.7 5.9 47.4 41.6 14 14 A E H <5S+ 0 0 121 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.482 89.1 119.7-121.6 -13.0 3.0 47.3 44.1 15 15 A G << - 0 0 15 -4,-2.3 2,-0.3 -5,-0.5 14,-0.2 -0.285 53.4-137.6 -57.4 140.5 4.4 48.4 47.5 16 16 A T E -A 28 0A 92 12,-2.8 12,-2.6 1,-0.0 2,-0.2 -0.797 31.1 -92.5 -97.5 149.4 2.9 51.5 49.1 17 17 A Q E +A 27 0A 174 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.399 59.4 166.4 -57.7 121.7 5.0 54.2 50.8 18 18 A K E -A 26 0A 97 8,-2.9 8,-1.3 -2,-0.2 2,-0.2 -0.943 26.7-141.7-151.8 125.8 5.1 53.2 54.5 19 19 A N E -A 25 0A 110 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.535 14.3-137.5 -84.4 151.5 7.2 54.3 57.5 20 20 A D > - 0 0 47 4,-2.2 3,-1.1 -2,-0.2 -1,-0.1 -0.246 41.7 -80.8 -89.6-171.4 8.5 52.1 60.3 21 21 A R T 3 S+ 0 0 222 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.806 131.8 49.0 -63.9 -32.1 8.6 52.7 64.1 22 22 A T T 3 S- 0 0 87 2,-0.1 -1,-0.3 241,-0.0 3,-0.1 0.650 122.5-105.8 -82.2 -12.2 11.7 54.9 63.8 23 23 A G S < S+ 0 0 49 -3,-1.1 2,-0.3 1,-0.3 -2,-0.1 0.444 71.1 148.5 96.5 5.7 10.1 56.9 60.9 24 24 A T - 0 0 27 1,-0.1 -4,-2.2 -5,-0.1 -1,-0.3 -0.569 46.6-120.2 -75.6 128.6 12.3 55.2 58.3 25 25 A G E +A 19 0A 22 -2,-0.3 185,-2.1 -6,-0.2 186,-0.4 -0.379 36.0 170.0 -75.1 150.9 10.5 54.9 54.9 26 26 A T E -AB 18 209A 4 -8,-1.3 -8,-2.9 183,-0.3 2,-0.5 -0.938 37.9-118.5-142.5 162.3 9.7 51.6 53.1 27 27 A L E -AB 17 208A 28 181,-2.8 181,-2.4 -2,-0.3 2,-0.4 -0.974 47.5-169.8 -99.0 132.2 7.7 50.3 50.2 28 28 A S E +AB 16 207A 8 -12,-2.6 -12,-2.8 -2,-0.5 2,-0.3 -0.966 26.7 179.5-133.8 140.7 5.2 47.8 51.7 29 29 A I E - B 0 206A 23 177,-2.4 177,-2.9 -2,-0.4 2,-0.5 -0.862 24.1-136.0-122.9 161.9 2.7 45.1 50.8 30 30 A F E S+ B 0 205A 162 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.979 70.6 18.6-125.6 118.7 0.6 43.1 53.2 31 31 A G E + 0 0 43 173,-1.9 2,-0.3 -2,-0.5 -1,-0.2 0.612 63.0 158.4 91.3 113.5 0.2 39.3 52.7 32 32 A H E - B 0 203A 37 171,-1.2 171,-2.3 -3,-0.1 2,-0.3 -0.958 16.8-162.4-155.1 157.3 2.5 37.2 50.6 33 33 A Q E + B 0 202A 106 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.987 7.2 178.8-145.9 143.6 3.3 33.5 50.4 34 34 A M E - B 0 201A 11 167,-2.2 167,-2.6 -2,-0.3 2,-0.4 -0.952 14.0-149.4-138.3 154.4 6.2 31.4 48.9 35 35 A R E - B 0 200A 132 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.997 5.6-166.7-131.8 132.3 6.8 27.7 48.9 36 36 A F E - B 0 199A 6 163,-2.5 163,-2.8 -2,-0.4 2,-0.9 -0.970 16.0-145.5-120.2 112.2 10.3 26.0 48.8 37 37 A N E > - B 0 198A 54 -2,-0.5 3,-1.8 161,-0.2 4,-0.4 -0.714 12.9-155.1 -72.6 110.5 10.3 22.3 48.1 38 38 A L G > S+ 0 0 6 159,-2.5 3,-0.8 -2,-0.9 -1,-0.2 0.696 89.9 64.4 -69.2 -19.3 13.3 21.4 50.3 39 39 A Q G 3 S+ 0 0 95 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.763 92.1 65.7 -73.7 -20.5 14.1 18.3 48.1 40 40 A D G < S- 0 0 117 -3,-1.8 2,-0.2 1,-0.3 -1,-0.2 0.751 125.1 -75.4 -64.9 -22.6 14.9 20.8 45.3 41 41 A G < - 0 0 15 -3,-0.8 -1,-0.3 -4,-0.4 188,-0.2 -0.779 63.5 -52.3 138.1 165.3 17.8 22.0 47.3 42 42 A F - 0 0 2 186,-3.2 2,-2.3 -2,-0.2 137,-0.1 -0.687 54.0-127.1 -81.6 122.3 18.6 24.2 50.3 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.311 53.7 145.6 -75.5 60.4 16.8 27.6 49.8 44 44 A L - 0 0 2 -2,-2.3 132,-0.1 184,-0.1 -2,-0.1 -0.884 57.8-108.3 -98.5 115.8 19.8 30.0 50.4 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 -1,-0.0 -0.130 33.1-174.7 -42.4 130.2 19.6 33.1 48.3 46 46 A T + 0 0 0 179,-0.1 209,-3.1 3,-0.1 -1,-0.1 0.581 68.5 79.8-105.6 -18.3 22.3 32.9 45.5 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.510 110.0 21.0 -78.5 -4.7 21.9 36.4 44.0 48 48 A K S S- 0 0 11 209,-0.0 2,-0.3 207,-0.0 209,-0.3 -0.938 98.6 -98.2-148.0 153.1 24.0 37.7 46.9 49 49 A R - 0 0 110 206,-0.5 2,-0.5 -2,-0.3 209,-0.3 -0.521 40.5-165.9 -68.5 122.9 26.4 35.8 49.1 50 50 A C - 0 0 5 -5,-0.4 2,-0.3 -2,-0.3 -1,-0.0 -0.965 8.5-147.5-118.0 114.5 24.6 35.0 52.4 51 51 A H - 0 0 131 -2,-0.5 4,-0.2 1,-0.1 3,-0.0 -0.625 10.7-171.5 -78.8 134.9 26.6 33.8 55.4 52 52 A L > + 0 0 17 -2,-0.3 4,-3.0 2,-0.1 5,-0.3 0.412 58.4 101.1-106.7 -3.6 24.9 31.3 57.7 53 53 A R H > S+ 0 0 114 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.937 91.1 40.3 -44.8 -57.1 27.4 31.2 60.6 54 54 A S H > S+ 0 0 16 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.851 114.1 54.3 -62.2 -37.9 25.2 33.6 62.7 55 55 A I H > S+ 0 0 9 2,-0.2 4,-2.5 -4,-0.2 -2,-0.2 0.927 108.6 47.3 -63.4 -47.4 22.0 31.8 61.6 56 56 A I H X S+ 0 0 15 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.951 114.9 46.1 -60.2 -53.6 23.2 28.3 62.7 57 57 A H H X S+ 0 0 12 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.904 112.3 51.4 -54.7 -45.2 24.4 29.6 66.1 58 58 A E H X S+ 0 0 28 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.889 109.6 49.8 -60.8 -44.3 21.1 31.6 66.6 59 59 A L H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.939 111.5 47.3 -62.6 -46.7 19.0 28.5 65.8 60 60 A L H X S+ 0 0 20 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.909 113.5 50.7 -58.4 -38.6 20.9 26.3 68.3 61 61 A W H X S+ 0 0 9 -4,-2.3 4,-0.9 2,-0.2 5,-0.4 0.915 108.5 49.9 -64.7 -48.8 20.5 29.1 70.8 62 62 A F H >< S+ 0 0 3 -4,-3.0 3,-1.6 1,-0.2 -2,-0.2 0.955 111.5 50.1 -51.3 -55.5 16.7 29.3 70.2 63 63 A L H 3< S+ 0 0 5 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.755 104.4 58.0 -57.3 -32.5 16.5 25.5 70.7 64 64 A Q H 3< S- 0 0 123 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.675 98.2-143.8 -72.1 -21.5 18.5 25.8 74.0 65 65 A G << + 0 0 16 -3,-1.6 2,-0.5 -4,-0.9 -3,-0.1 0.283 57.4 123.1 81.2 -15.0 15.9 28.2 75.4 66 66 A D - 0 0 100 -5,-0.4 -1,-0.2 1,-0.1 -2,-0.1 -0.756 45.2-162.3 -81.7 124.0 18.2 30.5 77.5 67 67 A T + 0 0 19 -2,-0.5 23,-0.4 -3,-0.1 2,-0.3 0.334 55.6 108.4 -93.8 2.9 17.6 34.1 76.2 68 68 A N S > S- 0 0 34 21,-0.2 3,-0.5 1,-0.1 4,-0.3 -0.677 72.2-133.6 -70.4 139.7 20.8 35.6 77.6 69 69 A I T >> S+ 0 0 6 19,-2.9 4,-2.8 -2,-0.3 3,-0.6 0.483 77.7 108.2 -72.6 -3.5 23.2 36.3 74.8 70 70 A A H 3> S+ 0 0 56 1,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.860 79.6 48.2 -41.9 -52.9 26.2 34.7 76.6 71 71 A Y H <> S+ 0 0 74 -3,-0.5 4,-0.9 2,-0.2 -1,-0.3 0.889 112.4 49.1 -57.6 -42.4 26.3 31.7 74.2 72 72 A L H X4>S+ 0 0 0 -3,-0.6 5,-2.5 -4,-0.3 3,-0.9 0.951 113.0 47.4 -62.0 -45.5 26.1 34.0 71.2 73 73 A H H ><5S+ 0 0 89 -4,-2.8 3,-1.8 1,-0.3 -2,-0.2 0.863 102.7 62.4 -64.0 -36.3 29.0 36.1 72.7 74 74 A E H 3<5S+ 0 0 162 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.2 0.804 113.5 37.4 -51.0 -33.6 31.0 32.9 73.4 75 75 A N T <<5S- 0 0 58 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.191 116.6-112.4-107.9 13.7 30.9 32.4 69.6 76 76 A N T < 5 + 0 0 120 -3,-1.8 2,-0.6 1,-0.2 -3,-0.2 0.908 64.3 150.8 46.6 48.7 31.3 36.1 68.6 77 77 A V < + 0 0 0 -5,-2.5 -1,-0.2 -8,-0.2 3,-0.2 -0.957 16.3 173.8-105.7 116.9 27.7 36.2 67.2 78 78 A T > + 0 0 69 -2,-0.6 3,-1.4 1,-0.1 4,-0.5 0.261 41.1 110.6-113.4 5.2 26.6 39.9 67.7 79 79 A I T 3 S+ 0 0 74 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.632 85.7 41.9 -65.7 -14.7 23.2 40.0 65.9 80 80 A W T >> S+ 0 0 19 -3,-0.2 3,-1.4 1,-0.1 4,-1.1 0.392 85.4 98.0-107.0 -2.0 21.3 40.4 69.3 81 81 A D G X4 S+ 0 0 66 -3,-1.4 3,-0.7 1,-0.3 -2,-0.1 0.872 75.6 61.6 -52.1 -43.1 23.7 42.9 70.9 82 82 A E G 34 S+ 0 0 157 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.752 112.2 37.0 -54.8 -32.1 21.5 45.9 69.9 83 83 A W G <4 S+ 0 0 102 -3,-1.4 -1,-0.2 5,-0.1 -2,-0.2 0.598 94.2 102.0 -99.6 -16.0 18.6 44.6 72.0 84 84 A A << - 0 0 23 -4,-1.1 6,-0.2 -3,-0.7 -16,-0.1 -0.442 64.6-130.3 -83.6 143.9 20.4 43.1 75.0 85 85 A D > - 0 0 62 4,-2.5 3,-2.2 -2,-0.1 -1,-0.1 -0.125 43.8 -80.9 -78.1-178.3 20.6 44.9 78.4 86 86 A E T 3 S+ 0 0 166 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.764 133.7 50.5 -59.7 -26.7 23.8 45.5 80.3 87 87 A N T 3 S- 0 0 117 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.413 121.7-106.0 -87.3 0.9 23.6 41.9 81.7 88 88 A G S < S+ 0 0 11 -3,-2.2 -19,-2.9 1,-0.3 2,-0.3 0.626 73.5 144.0 83.5 15.2 23.1 40.4 78.2 89 89 A D - 0 0 60 -21,-0.2 -4,-2.5 1,-0.1 -1,-0.3 -0.623 33.4-179.4 -92.7 149.7 19.4 39.7 78.7 90 90 A L - 0 0 5 -23,-0.4 52,-2.5 1,-0.4 53,-0.3 0.332 42.1-122.9-119.8 -3.1 16.6 40.1 76.2 91 91 A G - 0 0 28 50,-0.2 2,-2.2 1,-0.1 -1,-0.4 -0.316 66.6 -25.1 70.1-166.6 13.6 39.1 78.2 92 92 A P S S+ 0 0 6 0, 0.0 49,-0.2 0, 0.0 5,-0.1 -0.251 87.8 149.7 -84.9 54.4 11.4 36.2 77.2 93 93 A V >> - 0 0 2 -2,-2.2 3,-2.0 47,-0.1 4,-0.8 -0.094 63.2 -44.8 -72.4 173.0 12.0 36.2 73.4 94 94 A Y H >> S+ 0 0 12 1,-0.3 4,-2.7 2,-0.2 3,-0.7 0.477 131.8 46.8 1.0 -80.3 11.9 33.2 71.0 95 95 A G H 3> S+ 0 0 3 1,-0.3 4,-2.4 2,-0.2 5,-0.3 0.793 110.7 53.3 -52.2 -40.6 13.8 30.5 72.9 96 96 A K H <> S+ 0 0 57 -3,-2.0 4,-2.1 2,-0.2 -1,-0.3 0.913 114.1 42.1 -61.7 -43.5 12.0 31.1 76.2 97 97 A Q H - 0 0 18 4,-2.1 3,-1.8 -2,-0.3 0, 0.0 -0.733 31.0-109.8-110.2 159.0 1.3 29.7 82.0 104 104 A P T 3 S+ 0 0 145 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.864 117.5 56.7 -54.4 -36.0 -1.1 31.3 84.5 105 105 A D T 3 S- 0 0 108 1,-0.1 0, 0.0 -3,-0.0 0, 0.0 0.260 123.8-101.7 -86.6 12.7 -0.9 28.2 86.8 106 106 A G S < S+ 0 0 55 -3,-1.8 2,-0.1 1,-0.2 -1,-0.1 0.592 78.4 130.7 85.0 11.3 2.9 28.5 87.0 107 107 A R - 0 0 140 -6,-0.0 -4,-2.1 2,-0.0 2,-0.4 -0.428 48.4-140.4 -85.1 165.1 4.0 25.7 84.5 108 108 A H E -F 102 0B 119 -6,-0.2 2,-0.6 -2,-0.1 -7,-0.1 -0.988 17.7-145.2-129.6 120.1 6.5 26.2 81.6 109 109 A I E -F 101 0B 56 -8,-2.7 -8,-2.3 -2,-0.4 2,-1.2 -0.791 5.1-148.7-100.6 123.6 5.6 24.5 78.4 110 110 A D > + 0 0 35 -2,-0.6 4,-2.1 -10,-0.2 -11,-0.2 -0.719 18.4 178.6 -83.6 93.4 8.2 23.0 76.1 111 111 A Q H > S+ 0 0 27 -13,-1.2 4,-2.4 -2,-1.2 -12,-0.2 0.765 77.0 56.2 -70.9 -29.7 6.7 23.5 72.7 112 112 A I H > S+ 0 0 3 -14,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.954 110.5 43.6 -69.2 -52.5 9.6 21.9 70.8 113 113 A T H > S+ 0 0 47 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.918 113.3 54.6 -53.6 -43.4 9.4 18.7 72.7 114 114 A T H X S+ 0 0 56 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.930 111.3 43.4 -54.6 -52.7 5.5 18.8 72.3 115 115 A V H X S+ 0 0 1 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.889 110.2 55.7 -62.4 -46.3 5.8 19.1 68.5 116 116 A L H X S+ 0 0 14 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.937 111.9 42.0 -54.1 -48.9 8.5 16.4 68.2 117 117 A N H X S+ 0 0 73 -4,-2.2 4,-2.5 1,-0.2 5,-0.3 0.877 112.9 54.1 -73.8 -29.9 6.4 13.8 70.0 118 118 A Q H X S+ 0 0 34 -4,-2.2 4,-2.8 -5,-0.2 7,-0.3 0.908 108.7 49.1 -62.1 -44.6 3.2 14.9 68.1 119 119 A L H < S+ 0 0 5 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.901 116.4 43.2 -62.4 -41.5 5.1 14.4 64.8 120 120 A K H < S+ 0 0 108 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.868 128.7 25.4 -68.0 -40.5 6.2 10.9 65.9 121 121 A N H < S+ 0 0 130 -4,-2.5 -3,-0.2 1,-0.2 -2,-0.2 0.701 135.0 22.4-103.3 -29.4 2.9 9.8 67.4 122 122 A D >< + 0 0 87 -4,-2.8 3,-2.3 -5,-0.3 -1,-0.2 -0.432 62.4 162.4-142.2 61.2 0.1 11.7 65.7 123 123 A P T 3 S+ 0 0 47 0, 0.0 31,-0.7 0, 0.0 -4,-0.1 0.656 73.0 64.3 -61.6 -18.2 1.5 12.9 62.3 124 124 A D T 3 S+ 0 0 135 29,-0.1 -5,-0.1 -6,-0.1 -6,-0.0 0.558 76.3 128.6 -76.1 -12.9 -2.0 13.6 60.9 125 125 A S < - 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