==== 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 07-JUN-00 1F4B . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.A.ERLANSON,A.C.BRAISTED,D.R.RAPHAEL,M.RANDAL,R.M.STROUD,E. . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13195.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 68.6 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 . 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 . 64 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 10 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 151.9 54.3 65.6 82.2 2 2 A K H > + 0 0 153 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.894 360.0 43.6 -51.4 -50.0 56.8 65.4 85.2 3 3 A Q H > S+ 0 0 63 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.869 114.9 50.3 -64.4 -38.7 54.1 65.0 87.9 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.942 111.4 46.4 -67.5 -44.3 52.1 62.5 85.8 5 5 A L H X S+ 0 0 21 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.901 110.3 55.0 -65.7 -35.7 55.1 60.4 85.1 6 6 A E H X S+ 0 0 100 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.903 108.3 48.5 -62.9 -39.2 56.1 60.5 88.8 7 7 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.924 109.5 52.7 -66.0 -44.8 52.6 59.2 89.7 8 8 A M H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.934 111.2 46.0 -52.8 -47.7 52.9 56.4 87.2 9 9 A Q H X S+ 0 0 76 -4,-2.4 4,-3.5 1,-0.2 -1,-0.2 0.901 110.3 54.7 -64.5 -36.7 56.3 55.3 88.6 10 10 A K H X S+ 0 0 77 -4,-2.1 4,-2.9 -5,-0.2 5,-0.5 0.953 107.2 48.8 -64.8 -45.0 54.9 55.6 92.1 11 11 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.936 115.1 46.4 -60.2 -43.0 52.0 53.2 91.3 12 12 A L H < S+ 0 0 31 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.942 116.5 44.0 -63.3 -46.7 54.4 50.8 89.8 13 13 A D H < S+ 0 0 107 -4,-3.5 -2,-0.2 1,-0.1 -1,-0.2 0.775 135.9 8.2 -70.9 -33.2 56.9 51.1 92.7 14 14 A E H < S+ 0 0 116 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.481 88.0 122.3-133.5 5.1 54.4 50.8 95.5 15 15 A G < - 0 0 15 -4,-2.6 2,-0.3 -5,-0.5 14,-0.2 -0.303 54.5-133.3 -67.5 147.9 50.9 50.0 94.2 16 16 A T E -A 28 0A 94 12,-2.5 12,-2.6 1,-0.0 2,-0.2 -0.760 30.6 -92.2 -99.8 151.2 49.4 46.8 95.7 17 17 A Q E +A 27 0A 181 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.487 59.7 164.1 -63.4 122.5 47.7 44.2 93.6 18 18 A K E -A 26 0A 97 8,-3.6 8,-0.8 -2,-0.2 2,-0.1 -0.922 28.3-140.0-150.7 127.6 43.9 45.0 93.4 19 19 A N E -A 25 0A 111 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.374 15.5-135.8 -81.2 159.9 41.0 44.0 91.3 20 20 A D - 0 0 46 4,-1.8 3,-0.2 -2,-0.1 -1,-0.1 -0.293 41.0 -84.9 -99.0-170.5 38.2 46.2 90.0 21 21 A R S S+ 0 0 260 1,-0.2 -2,-0.1 2,-0.1 -1,-0.0 0.827 131.0 50.9 -65.5 -34.2 34.4 45.5 89.9 22 22 A T S S- 0 0 87 2,-0.1 -1,-0.2 241,-0.1 3,-0.1 0.785 121.4-108.9 -70.4 -31.8 34.8 43.6 86.6 23 23 A G + 0 0 46 1,-0.4 2,-0.4 -3,-0.2 -2,-0.1 0.384 69.8 145.4 111.7 1.6 37.6 41.5 88.1 24 24 A T - 0 0 26 1,-0.1 -4,-1.8 -5,-0.1 -1,-0.4 -0.610 50.4-121.7 -73.4 126.0 40.4 43.2 86.0 25 25 A G E +A 19 0A 18 -2,-0.4 185,-2.5 -6,-0.2 186,-0.3 -0.244 34.6 179.0 -70.0 151.5 43.5 43.3 88.2 26 26 A T E -AB 18 209A 7 -8,-0.8 -8,-3.6 183,-0.3 2,-0.5 -0.943 32.2-124.9-139.8 167.6 45.2 46.6 88.9 27 27 A L E -AB 17 208A 36 181,-2.4 181,-2.2 -2,-0.3 2,-0.4 -0.988 46.0-174.7-108.5 127.0 48.2 47.9 90.9 28 28 A S E -AB 16 207A 8 -12,-2.6 -12,-2.5 -2,-0.5 2,-0.3 -0.949 28.5-173.6-138.2 149.7 46.8 50.6 93.2 29 29 A I E - B 0 206A 19 177,-2.6 177,-2.6 -2,-0.4 2,-0.5 -0.845 24.0-134.6-123.7 157.0 47.7 53.3 95.8 30 30 A F E S+ B 0 205A 164 -2,-0.3 175,-0.2 1,-0.2 174,-0.2 -0.982 71.7 17.0-119.3 118.3 45.3 55.3 97.9 31 31 A G E + 0 0 38 173,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.650 63.2 160.2 97.6 112.0 45.7 59.0 98.2 32 32 A H E - B 0 203A 35 171,-1.3 171,-2.5 -3,-0.1 2,-0.3 -0.970 16.4-161.9-156.3 154.5 47.8 61.1 95.9 33 33 A Q E + B 0 202A 107 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.986 6.8 180.0-145.5 138.7 48.0 64.9 95.1 34 34 A M E - B 0 201A 5 167,-2.3 167,-2.6 -2,-0.3 2,-0.4 -0.955 13.8-148.6-132.8 152.9 49.6 66.8 92.2 35 35 A R E - B 0 200A 123 -2,-0.3 2,-0.5 165,-0.2 165,-0.2 -0.993 7.2-169.0-130.8 129.6 49.7 70.6 91.5 36 36 A F E - B 0 199A 13 163,-2.3 163,-2.6 -2,-0.4 2,-1.0 -0.965 15.9-146.5-119.2 113.5 49.7 72.2 88.1 37 37 A N E > - B 0 198A 52 -2,-0.5 3,-2.3 161,-0.2 4,-0.4 -0.710 10.6-155.2 -79.2 111.1 50.4 76.0 87.9 38 38 A L G > S+ 0 0 6 159,-2.2 3,-0.8 -2,-1.0 -1,-0.2 0.712 91.1 65.2 -65.4 -18.0 48.2 76.9 84.9 39 39 A Q G 3 S+ 0 0 88 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.727 92.3 64.0 -76.5 -15.9 50.5 79.9 84.2 40 40 A D G < S- 0 0 122 -3,-2.3 187,-0.3 1,-0.3 -1,-0.2 0.667 125.2 -73.9 -76.7 -17.3 53.2 77.4 83.4 41 41 A G < - 0 0 16 -3,-0.8 -1,-0.3 -4,-0.4 188,-0.2 -0.628 63.4 -53.9 139.4 163.5 51.2 76.1 80.4 42 42 A F - 0 0 2 186,-2.9 2,-2.5 -2,-0.2 137,-0.1 -0.606 55.3-127.0 -74.2 122.1 48.1 74.0 79.7 43 43 A P + 0 0 2 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.305 53.8 145.9 -73.0 63.1 48.6 70.7 81.5 44 44 A L - 0 0 3 -2,-2.5 132,-0.1 184,-0.1 -2,-0.0 -0.890 57.5-107.3-100.7 118.8 48.0 68.3 78.6 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 -1,-0.0 -0.120 32.2-173.5 -42.8 133.4 50.2 65.1 78.8 46 46 A T + 0 0 0 179,-0.1 209,-2.8 3,-0.1 -1,-0.1 0.574 69.4 80.7-111.2 -10.3 52.9 65.3 76.1 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.472 109.6 17.8 -79.7 0.9 54.3 61.7 76.6 48 48 A K S S- 0 0 9 207,-0.1 2,-0.4 209,-0.0 209,-0.3 -0.937 97.5 -97.6-159.1 145.2 51.5 60.4 74.5 49 49 A R - 0 0 112 -2,-0.3 2,-0.5 206,-0.2 209,-0.3 -0.578 41.3-166.4 -69.8 125.2 49.2 62.3 72.1 50 50 A C - 0 0 4 -2,-0.4 2,-0.3 -5,-0.4 -2,-0.0 -0.965 9.8-143.8-114.6 122.0 46.0 63.1 73.9 51 51 A H - 0 0 137 -2,-0.5 4,-0.2 1,-0.1 3,-0.0 -0.680 12.8-172.7 -84.8 139.2 43.0 64.3 71.9 52 52 A L > + 0 0 19 -2,-0.3 4,-2.7 2,-0.1 5,-0.3 0.388 58.5 97.3-108.0 -3.3 40.7 66.9 73.5 53 53 A R H > S+ 0 0 99 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.954 91.6 41.9 -53.2 -48.2 37.8 67.1 71.0 54 54 A S H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.878 113.9 53.3 -64.4 -39.1 35.6 64.7 73.1 55 55 A I H > S+ 0 0 13 -4,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.897 107.9 49.9 -64.8 -39.3 36.7 66.3 76.4 56 56 A I H X S+ 0 0 15 -4,-2.7 4,-2.2 2,-0.2 5,-0.2 0.971 113.8 44.6 -67.4 -48.6 35.7 69.9 75.2 57 57 A H H X S+ 0 0 5 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.889 112.0 53.7 -60.9 -39.3 32.3 68.7 74.0 58 58 A E H X S+ 0 0 23 -4,-2.3 4,-2.9 -5,-0.2 -1,-0.2 0.898 108.3 49.6 -63.0 -43.8 31.8 66.7 77.3 59 59 A L H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.920 111.5 47.7 -63.0 -42.5 32.6 69.8 79.4 60 60 A L H X S+ 0 0 18 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.892 113.0 49.7 -59.7 -39.7 30.1 72.0 77.5 61 61 A W H X S+ 0 0 11 -4,-2.1 4,-1.0 -5,-0.2 5,-0.4 0.937 109.0 51.5 -68.9 -41.5 27.6 69.2 77.9 62 62 A F H >< S+ 0 0 1 -4,-2.9 3,-1.2 1,-0.2 -2,-0.2 0.943 109.9 50.2 -58.1 -45.8 28.3 69.0 81.6 63 63 A L H 3< S+ 0 0 4 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.779 104.6 57.7 -64.7 -27.9 27.7 72.7 81.9 64 64 A Q H 3< S- 0 0 121 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.726 98.5-141.5 -76.2 -22.0 24.5 72.6 80.0 65 65 A G << + 0 0 17 -3,-1.2 2,-0.5 -4,-1.0 -3,-0.1 0.356 58.0 123.1 82.5 -9.1 23.0 70.1 82.6 66 66 A D - 0 0 105 -5,-0.4 -1,-0.2 1,-0.1 -2,-0.1 -0.796 43.8-162.9 -88.8 127.8 21.0 67.7 80.3 67 67 A T + 0 0 20 -2,-0.5 23,-0.4 -3,-0.1 2,-0.3 0.234 56.0 106.3 -94.3 5.4 22.3 64.2 80.9 68 68 A N S > S- 0 0 32 21,-0.2 3,-0.5 1,-0.1 4,-0.3 -0.710 73.3-132.3 -77.9 145.6 20.8 62.7 77.7 69 69 A I T 3> S+ 0 0 4 19,-2.9 4,-2.9 -2,-0.3 3,-0.4 0.404 75.7 110.2 -83.1 9.0 23.6 62.0 75.2 70 70 A A H 3> S+ 0 0 49 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.875 78.9 48.6 -47.8 -49.1 21.8 63.6 72.2 71 71 A Y H <> S+ 0 0 66 -3,-0.5 4,-1.0 2,-0.2 -1,-0.3 0.888 111.5 49.9 -61.0 -42.8 24.2 66.6 72.1 72 72 A L H >4>S+ 0 0 0 -3,-0.4 5,-2.4 -4,-0.3 3,-1.0 0.960 112.5 48.0 -60.3 -45.0 27.2 64.3 72.3 73 73 A H H ><5S+ 0 0 87 -4,-2.9 3,-1.7 1,-0.3 -2,-0.2 0.868 103.4 60.3 -63.0 -34.7 25.7 62.2 69.4 74 74 A E H 3<5S+ 0 0 148 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.801 113.5 39.0 -58.3 -33.0 25.0 65.3 67.4 75 75 A N T <<5S- 0 0 47 -4,-1.0 -1,-0.3 -3,-1.0 -2,-0.2 0.178 116.7-113.2-101.9 12.6 28.8 65.9 67.5 76 76 A N T < 5 + 0 0 121 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.914 63.8 150.6 54.6 45.5 29.8 62.2 67.1 77 77 A V < + 0 0 0 -5,-2.4 3,-0.3 -8,-0.2 -1,-0.2 -0.950 16.7 174.5-105.8 116.7 31.2 62.1 70.6 78 78 A T > + 0 0 76 -2,-0.6 3,-1.6 1,-0.2 4,-0.4 0.337 41.9 109.3-111.5 9.2 30.8 58.5 71.8 79 79 A I T 3 S+ 0 0 68 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.617 85.9 42.3 -65.2 -15.1 32.5 58.3 75.1 80 80 A W T >> S+ 0 0 16 -3,-0.3 3,-1.3 1,-0.1 4,-1.0 0.333 86.0 99.0-106.2 -0.4 29.3 58.0 77.1 81 81 A D G X4 S+ 0 0 62 -3,-1.6 3,-0.8 1,-0.2 -2,-0.1 0.887 74.3 59.3 -55.9 -39.7 27.6 55.5 74.7 82 82 A E G 34 S+ 0 0 153 -4,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.721 111.1 41.6 -66.8 -18.1 28.5 52.4 76.8 83 83 A W G <4 S+ 0 0 110 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.569 94.1 99.7-101.8 -13.4 26.5 53.8 79.8 84 84 A A << - 0 0 24 -4,-1.0 6,-0.2 -3,-0.8 2,-0.1 -0.488 64.5-135.2 -80.7 147.2 23.5 55.2 78.0 85 85 A D > - 0 0 85 4,-2.4 3,-2.2 -2,-0.2 -1,-0.1 -0.197 44.8 -75.5 -83.7-172.0 20.2 53.3 77.8 86 86 A E T 3 S+ 0 0 198 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.784 132.1 48.4 -58.9 -32.9 18.1 53.0 74.6 87 87 A N T 3 S- 0 0 124 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.388 122.2-101.3 -85.5 -2.8 16.8 56.6 74.8 88 88 A G S < S+ 0 0 10 -3,-2.2 -19,-2.9 1,-0.3 2,-0.2 0.598 75.8 146.3 94.1 11.0 20.3 58.1 75.3 89 89 A D + 0 0 61 -21,-0.2 -4,-2.4 1,-0.1 -1,-0.3 -0.580 31.5 176.3 -92.5 149.9 19.7 58.5 79.0 90 90 A L - 0 0 4 1,-0.4 52,-2.6 -23,-0.4 53,-0.3 0.362 43.5-119.6-124.3 -3.2 22.2 58.2 81.8 91 91 A G - 0 0 24 50,-0.2 2,-2.0 1,-0.1 -1,-0.4 -0.358 66.8 -31.5 79.6-177.8 20.2 59.1 84.9 92 92 A P S S+ 0 0 12 0, 0.0 49,-0.2 0, 0.0 5,-0.1 -0.302 86.2 152.5 -84.1 60.4 21.3 62.2 86.9 93 93 A V >> - 0 0 1 -2,-2.0 3,-1.9 47,-0.1 4,-1.0 -0.064 61.8 -42.3 -76.2-175.8 25.0 62.0 86.4 94 94 A Y H >> S+ 0 0 11 1,-0.3 4,-2.9 2,-0.2 3,-0.6 0.558 132.4 46.3 -14.1 -76.7 27.4 65.0 86.5 95 95 A G H 3> S+ 0 0 4 1,-0.3 4,-2.1 2,-0.2 5,-0.3 0.804 109.6 54.0 -49.0 -41.1 25.6 67.7 84.7 96 96 A K H <> S+ 0 0 51 -3,-1.9 4,-2.3 2,-0.2 -1,-0.3 0.904 114.0 42.9 -65.1 -40.0 22.3 67.2 86.5 97 97 A Q H - 0 0 22 4,-2.3 3,-1.7 -2,-0.2 0, 0.0 -0.651 30.7-108.6-103.7 167.6 16.6 68.9 97.2 104 104 A P T 3 S+ 0 0 145 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.874 117.7 56.6 -63.5 -29.4 14.1 67.2 99.5 105 105 A D T 3 S- 0 0 107 1,-0.0 0, 0.0 -3,-0.0 0, 0.0 0.270 123.4 -98.9 -89.1 12.6 11.8 70.2 99.2 106 106 A G S < S+ 0 0 55 -3,-1.7 2,-0.1 1,-0.3 -1,-0.0 0.574 78.9 131.0 88.3 11.0 11.5 70.1 95.4 107 107 A R - 0 0 136 -6,-0.0 -4,-2.3 2,-0.0 2,-0.4 -0.409 48.8-141.5 -91.4 163.7 14.1 72.7 94.4 108 108 A H E -F 102 0B 114 -6,-0.2 2,-0.6 -2,-0.1 -7,-0.2 -0.989 19.1-145.2-123.0 114.0 16.9 72.2 91.8 109 109 A I E -F 101 0B 50 -8,-2.9 -8,-2.1 -2,-0.4 2,-1.2 -0.792 4.5-149.6 -94.8 126.4 20.1 73.8 92.8 110 110 A D > + 0 0 36 -2,-0.6 4,-2.3 -10,-0.2 -11,-0.2 -0.698 17.5 178.9 -87.5 94.7 22.4 75.3 90.2 111 111 A Q H > S+ 0 0 25 -2,-1.2 4,-2.5 -13,-1.1 -12,-0.2 0.814 77.1 56.6 -68.6 -28.6 25.9 74.9 91.7 112 112 A I H > S+ 0 0 1 -14,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.953 109.9 43.4 -69.8 -45.9 27.7 76.4 88.8 113 113 A T H > S+ 0 0 43 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.944 112.9 55.3 -63.1 -41.3 25.8 79.7 89.0 114 114 A T H X S+ 0 0 62 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.917 110.6 43.5 -55.3 -48.8 26.2 79.6 92.8 115 115 A V H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 -1,-0.2 0.905 111.8 52.6 -67.8 -37.7 30.0 79.3 92.6 116 116 A L H X S+ 0 0 13 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.936 111.6 47.5 -60.5 -44.2 30.3 82.0 89.8 117 117 A N H X S+ 0 0 83 -4,-2.5 4,-2.5 1,-0.2 5,-0.3 0.885 112.8 49.2 -61.8 -44.5 28.3 84.3 92.1 118 118 A Q H X S+ 0 0 36 -4,-2.4 4,-2.8 -5,-0.3 7,-0.3 0.904 109.1 52.0 -65.3 -39.7 30.5 83.4 95.0 119 119 A L H < S+ 0 0 6 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.878 115.9 41.0 -67.5 -34.8 33.7 84.0 93.0 120 120 A K H < S+ 0 0 115 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.863 129.4 26.0 -77.0 -39.5 32.5 87.5 91.9 121 121 A N H < S+ 0 0 133 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.650 135.0 21.6-102.9 -18.3 31.0 88.6 95.2 122 122 A D >< + 0 0 86 -4,-2.8 3,-2.3 -5,-0.3 -1,-0.2 -0.396 62.1 163.3-148.8 60.9 32.8 86.7 98.0 123 123 A P T 3 S+ 0 0 48 0, 0.0 31,-0.8 0, 0.0 5,-0.1 0.716 74.1 61.9 -56.9 -21.3 36.2 85.5 96.6 124 124 A D T 3 S+ 0 0 139 29,-0.1 -5,-0.1 -6,-0.1 4,-0.0 0.528 76.1 128.9 -80.5 -12.7 37.6 84.8 100.1 125 125 A S < - 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