==== 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 METHYLTRANSFERASE 06-MAY-97 1AJM . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR P.STROP,W.R.MONTFORT . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 71.2 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 . 67 25.4 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 1 1 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 3 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 143.7 -12.1 0.1 16.7 2 2 A K H > + 0 0 146 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.893 360.0 48.3 -47.7 -55.7 -9.6 -0.2 19.5 3 3 A Q H > S+ 0 0 56 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.901 113.0 50.3 -56.4 -42.4 -12.1 -0.5 22.3 4 4 A Y H > S+ 0 0 0 1,-0.2 4,-3.1 2,-0.2 3,-0.4 0.977 108.1 48.9 -61.5 -58.3 -14.1 -3.1 20.3 5 5 A L H X S+ 0 0 23 -4,-2.7 4,-2.9 1,-0.3 -1,-0.2 0.863 109.3 56.4 -51.2 -35.5 -11.1 -5.3 19.5 6 6 A E H X S+ 0 0 110 -4,-2.0 4,-2.7 -5,-0.3 -1,-0.3 0.916 108.1 46.2 -60.9 -48.1 -10.2 -5.1 23.2 7 7 A L H X S+ 0 0 0 -4,-1.9 4,-2.9 -3,-0.4 5,-0.3 0.961 110.8 53.8 -58.0 -52.7 -13.6 -6.4 24.2 8 8 A M H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.957 111.8 44.6 -45.6 -59.2 -13.3 -9.1 21.5 9 9 A Q H X S+ 0 0 78 -4,-2.9 4,-3.6 1,-0.2 -1,-0.2 0.875 110.3 54.5 -53.0 -47.8 -10.0 -10.2 23.0 10 10 A K H X>S+ 0 0 70 -4,-2.7 4,-4.0 2,-0.2 5,-0.6 0.947 107.9 48.0 -57.1 -48.9 -11.2 -10.1 26.5 11 11 A V H X5S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.929 111.9 50.3 -62.6 -37.2 -14.1 -12.4 25.9 12 12 A L H <5S+ 0 0 34 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.973 118.6 41.3 -59.3 -48.1 -11.8 -14.7 24.1 13 13 A D H <5S+ 0 0 110 -4,-3.6 -2,-0.2 -5,-0.2 -1,-0.2 0.803 134.3 13.6 -69.8 -34.5 -9.6 -14.5 27.1 14 14 A E H <5S+ 0 0 121 -4,-4.0 -3,-0.2 -5,-0.2 -2,-0.2 0.545 85.8 123.4-123.3 -8.1 -12.0 -14.6 29.9 15 15 A G << - 0 0 18 -4,-2.7 2,-0.3 -5,-0.6 14,-0.2 -0.216 49.5-147.1 -53.3 142.6 -15.3 -15.7 28.5 16 16 A T E -A 28 0A 93 12,-2.0 12,-2.3 0, 0.0 2,-1.3 -0.743 31.4 -89.4-108.0 160.6 -16.6 -18.8 30.3 17 17 A Q E +A 27 0A 176 -2,-0.3 2,-0.2 10,-0.2 10,-0.2 -0.557 56.9 160.3 -81.3 88.7 -18.7 -21.5 28.4 18 18 A K E -A 26 0A 117 -2,-1.3 8,-3.5 8,-0.7 2,-0.4 -0.664 33.4-130.3 -99.6 155.1 -22.4 -20.6 28.6 19 19 A N E -A 25 0A 121 6,-0.2 6,-0.2 -2,-0.2 5,-0.1 -0.892 18.5-133.4-108.7 137.5 -25.0 -22.0 26.3 20 20 A D > - 0 0 27 4,-3.2 3,-0.8 -2,-0.4 6,-0.0 -0.297 33.9 -95.2 -80.8 173.1 -27.5 -19.7 24.5 21 21 A R T 3 S+ 0 0 211 1,-0.3 -1,-0.1 2,-0.1 4,-0.1 0.746 126.1 54.1 -64.4 -24.7 -31.2 -20.4 24.3 22 22 A T T 3 S- 0 0 63 2,-0.2 -1,-0.3 241,-0.0 3,-0.1 0.778 120.8-109.4 -76.6 -27.8 -30.9 -22.0 20.9 23 23 A G S < S+ 0 0 43 -3,-0.8 2,-0.2 1,-0.5 -2,-0.1 0.222 76.0 138.5 113.2 -7.7 -28.3 -24.3 22.4 24 24 A T - 0 0 23 -5,-0.1 -4,-3.2 1,-0.1 -1,-0.5 -0.520 57.4-116.4 -68.1 135.0 -25.6 -22.6 20.4 25 25 A G E -A 19 0A 15 -6,-0.2 185,-2.8 -2,-0.2 186,-0.3 -0.479 32.1-164.8 -78.4 146.3 -22.6 -22.2 22.7 26 26 A T E -AB 18 209A 8 -8,-3.5 -8,-0.7 183,-0.2 2,-0.6 -0.803 23.4-138.0-123.8 167.6 -21.2 -18.8 23.8 27 27 A L E -AB 17 208A 23 181,-2.3 181,-2.0 -2,-0.3 2,-0.4 -0.996 43.7-176.8-121.4 110.5 -18.1 -17.4 25.4 28 28 A S E -AB 16 207A 9 -12,-2.3 -12,-2.0 -2,-0.6 2,-0.3 -0.940 28.0-177.3-127.1 146.8 -19.5 -14.9 27.8 29 29 A I E - B 0 206A 18 177,-2.7 177,-3.3 -2,-0.4 2,-0.6 -0.890 24.2-133.5-126.4 155.1 -18.4 -12.3 30.3 30 30 A F E S+ B 0 205A 159 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.947 70.1 16.4-118.1 121.8 -20.7 -10.4 32.5 31 31 A G E + 0 0 39 173,-2.3 2,-0.3 -2,-0.6 173,-0.2 0.776 62.0 165.4 90.3 104.3 -20.4 -6.7 32.9 32 32 A H E - B 0 203A 31 171,-1.5 171,-2.6 -3,-0.1 2,-0.4 -0.994 13.6-165.6-147.9 149.1 -18.3 -4.5 30.5 33 33 A Q E + B 0 202A 109 -2,-0.3 2,-0.4 169,-0.2 169,-0.2 -0.995 8.5 173.2-140.5 134.7 -18.1 -0.8 29.9 34 34 A M E - B 0 201A 11 167,-2.3 167,-3.1 -2,-0.4 2,-0.4 -1.000 14.9-149.4-145.9 138.3 -16.6 1.2 27.1 35 35 A R E - B 0 200A 129 -2,-0.4 2,-0.5 165,-0.2 165,-0.2 -0.869 4.8-166.5-108.9 142.8 -16.6 4.9 26.2 36 36 A F E - B 0 199A 5 163,-2.3 163,-2.1 -2,-0.4 2,-0.9 -0.975 18.7-139.7-129.2 120.0 -16.4 6.6 22.8 37 37 A N E >> - B 0 198A 60 -2,-0.5 3,-1.0 161,-0.2 4,-0.8 -0.663 13.7-155.4 -78.5 108.9 -15.6 10.3 22.5 38 38 A L T 34 S+ 0 0 5 159,-2.0 3,-0.4 -2,-0.9 -1,-0.2 0.777 91.2 58.2 -58.5 -25.9 -18.0 11.3 19.8 39 39 A Q T 34 S+ 0 0 82 158,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.858 94.1 67.7 -73.7 -28.1 -15.9 14.3 18.8 40 40 A D T <4 S- 0 0 126 -3,-1.0 2,-0.2 1,-0.2 -1,-0.2 0.847 123.2 -72.2 -54.5 -36.6 -13.0 11.8 18.2 41 41 A G < - 0 0 13 -4,-0.8 -1,-0.2 -3,-0.4 188,-0.2 -0.816 60.6 -57.3 155.1 166.8 -15.0 10.5 15.3 42 42 A F - 0 0 4 186,-2.3 2,-2.4 -2,-0.2 137,-0.1 -0.605 50.3-130.2 -75.1 118.9 -18.1 8.3 14.4 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.352 53.4 141.4 -73.4 69.7 -17.8 4.9 16.0 44 44 A L - 0 0 2 -2,-2.4 132,-0.1 134,-0.1 -2,-0.0 -0.926 60.1-110.2-106.4 122.6 -18.5 2.7 13.0 45 45 A V - 0 0 0 -2,-0.5 5,-0.3 1,-0.2 3,-0.1 -0.332 34.4-177.7 -59.3 134.8 -16.2 -0.3 13.1 46 46 A T + 0 0 0 179,-0.2 209,-3.3 1,-0.1 -1,-0.2 0.643 67.4 82.3-104.7 -24.3 -13.6 -0.3 10.4 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 178,-0.1 -1,-0.1 0.474 111.5 18.3 -64.4 4.8 -11.8 -3.5 11.0 48 48 A K S S- 0 0 13 207,-0.1 209,-0.3 -3,-0.1 2,-0.2 -0.907 98.8 -95.7-167.5 141.5 -14.7 -5.1 9.1 49 49 A R - 0 0 111 206,-0.4 209,-0.4 -2,-0.3 2,-0.4 -0.471 40.8-174.3 -72.2 136.5 -17.2 -3.5 6.7 50 50 A C - 0 0 22 -5,-0.3 2,-0.7 -2,-0.2 -6,-0.0 -0.971 19.2-133.1-129.6 142.8 -20.5 -2.4 8.1 51 51 A H > - 0 0 135 -2,-0.4 4,-0.7 1,-0.2 3,-0.5 -0.833 12.6-172.9-106.2 109.6 -23.7 -1.0 6.5 52 52 A L H >> + 0 0 22 -2,-0.7 4,-2.6 1,-0.2 3,-0.9 0.815 68.4 87.4 -61.4 -38.0 -25.4 1.9 8.0 53 53 A R H 3> S+ 0 0 104 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.814 94.9 36.3 -30.4 -66.9 -28.3 1.8 5.7 54 54 A S H 3> S+ 0 0 25 -3,-0.5 4,-2.0 1,-0.2 -1,-0.3 0.811 114.4 59.6 -66.0 -25.4 -30.5 -0.6 7.6 55 55 A I H <>S+ 0 0 0 -4,-2.5 5,-1.4 -5,-0.2 3,-1.0 0.925 106.9 49.7 -64.0 -47.0 -38.6 3.6 12.4 62 62 A F H ><5S+ 0 0 0 -4,-2.9 3,-2.0 1,-0.3 -2,-0.2 0.922 106.3 58.1 -57.1 -46.4 -38.2 3.4 16.3 63 63 A L H 3<5S+ 0 0 4 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.729 100.0 56.8 -60.6 -21.0 -38.7 7.2 16.4 64 64 A Q T <<5S- 0 0 96 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.577 109.7-122.0 -86.6 -8.6 -42.0 6.9 14.7 65 65 A G T < 5 + 0 0 24 -3,-2.0 2,-0.3 -4,-0.5 -3,-0.2 0.718 60.1 153.5 75.2 21.1 -43.3 4.5 17.4 66 66 A D < + 0 0 50 -5,-1.4 29,-0.3 1,-0.1 -1,-0.3 -0.648 27.6 176.4 -86.6 139.2 -43.9 1.9 14.7 67 67 A T + 0 0 33 -2,-0.3 23,-1.8 28,-0.1 2,-0.3 0.298 57.5 86.4-121.9 3.8 -43.9 -1.8 15.6 68 68 A N B S-F 89 0B 33 21,-0.2 3,-0.4 22,-0.1 4,-0.3 -0.791 76.1-132.5-102.5 149.4 -44.9 -3.2 12.2 69 69 A I S > S+ 0 0 9 19,-2.3 4,-2.8 -2,-0.3 3,-0.3 0.431 77.9 104.3 -84.9 6.1 -42.2 -3.9 9.6 70 70 A A H > S+ 0 0 49 1,-0.3 4,-2.5 18,-0.2 5,-0.2 0.921 81.1 48.5 -49.8 -54.3 -44.1 -2.2 6.7 71 71 A Y H > S+ 0 0 37 -3,-0.4 4,-0.8 1,-0.2 -1,-0.3 0.867 111.9 50.5 -56.4 -38.6 -41.9 0.9 6.7 72 72 A L H >4>S+ 0 0 0 -4,-0.3 5,-2.0 -3,-0.3 3,-1.0 0.945 109.5 50.6 -67.5 -41.9 -38.8 -1.3 6.8 73 73 A H H ><5S+ 0 0 79 -4,-2.8 3,-2.6 1,-0.3 -2,-0.2 0.894 99.3 63.7 -62.0 -37.9 -40.0 -3.3 3.9 74 74 A E H 3<5S+ 0 0 149 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.807 111.9 38.9 -53.2 -32.4 -40.7 -0.2 1.8 75 75 A N T <<5S- 0 0 51 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.194 119.3-111.3-104.8 14.7 -37.0 0.4 2.0 76 76 A N T < 5 + 0 0 117 -3,-2.6 2,-0.5 1,-0.2 -3,-0.2 0.941 65.4 149.7 53.2 53.2 -36.1 -3.2 1.6 77 77 A V < + 0 0 1 -5,-2.0 -1,-0.2 -8,-0.2 3,-0.2 -0.980 15.9 172.3-115.3 120.4 -34.8 -3.6 5.2 78 78 A T >> + 0 0 76 -2,-0.5 3,-0.9 1,-0.1 4,-0.5 0.193 40.4 111.4-120.1 18.6 -35.3 -7.1 6.5 79 79 A I T 34 S+ 0 0 57 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.581 84.9 46.4 -68.4 -11.2 -33.5 -7.3 9.8 80 80 A W T >> S+ 0 0 14 -3,-0.2 4,-1.6 2,-0.1 3,-1.2 0.489 86.6 89.1-108.2 -6.1 -36.8 -7.6 11.6 81 81 A D T <4 S+ 0 0 58 -3,-0.9 3,-0.2 1,-0.3 -2,-0.1 0.880 75.7 65.6 -58.2 -43.7 -38.4 -10.2 9.4 82 82 A E T 3< S+ 0 0 149 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.783 113.1 35.2 -51.7 -28.1 -37.0 -13.1 11.3 83 83 A W T <4 S+ 0 0 87 -3,-1.2 -1,-0.2 -4,-0.1 -2,-0.2 0.743 92.1 106.2-100.1 -28.7 -39.2 -12.0 14.3 84 84 A A < - 0 0 25 -4,-1.6 6,-0.2 -3,-0.2 -16,-0.1 -0.165 62.2-125.0 -61.0 148.1 -42.3 -10.6 12.7 85 85 A D > - 0 0 62 4,-2.4 3,-2.9 1,-0.1 4,-0.2 -0.234 48.1 -73.1 -82.3 175.2 -45.7 -12.3 12.8 86 86 A E T 3 S+ 0 0 175 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.640 134.7 41.4 -42.6 -22.8 -47.9 -13.1 9.8 87 87 A N T 3 S- 0 0 97 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.402 121.3 -96.6-112.0 3.9 -48.8 -9.4 9.5 88 88 A G S < S+ 0 0 10 -3,-2.9 -19,-2.3 1,-0.3 2,-0.4 0.630 77.3 146.0 90.1 15.5 -45.4 -7.7 10.1 89 89 A D B +F 68 0B 70 -21,-0.2 -4,-2.4 -4,-0.2 -1,-0.3 -0.747 28.2 177.9 -91.6 132.4 -46.3 -7.2 13.7 90 90 A L - 0 0 5 -23,-1.8 52,-1.9 -2,-0.4 53,-0.2 0.562 42.3-116.9-107.0 -16.6 -43.6 -7.3 16.3 91 91 A G - 0 0 23 -24,-0.2 2,-3.1 50,-0.2 -1,-0.3 -0.418 62.7 -33.5 100.9 179.0 -45.5 -6.5 19.5 92 92 A P S S+ 0 0 13 0, 0.0 5,-0.2 0, 0.0 49,-0.2 -0.199 89.9 153.0 -69.7 53.8 -45.0 -3.5 21.7 93 93 A V >> - 0 0 2 -2,-3.1 3,-1.8 47,-0.1 4,-1.2 0.044 59.4 -49.9 -75.6-173.2 -41.2 -3.4 21.1 94 94 A Y H 3> S+ 0 0 8 1,-0.3 4,-2.8 2,-0.2 3,-0.5 0.733 131.5 50.9 -18.0 -74.5 -38.8 -0.5 21.2 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.864 110.7 51.8 -41.5 -45.6 -40.6 2.0 19.1 96 96 A K H <> S+ 0 0 48 -3,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.902 113.0 41.2 -63.8 -43.8 -43.8 1.5 21.1 97 97 A Q H X S+ 0 0 1 -4,-1.2 4,-0.9 -3,-0.5 14,-0.5 0.914 112.1 55.7 -71.6 -42.9 -42.2 2.1 24.5 98 98 A W H < S+ 0 0 1 -4,-2.8 14,-1.5 -5,-0.2 13,-1.4 0.892 125.8 20.2 -53.2 -47.3 -40.1 5.0 23.4 99 99 A R H < S+ 0 0 55 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.611 138.5 20.6-103.0 -18.5 -43.0 6.9 22.1 100 100 A A H < + 0 0 26 -4,-2.5 10,-0.2 -5,-0.2 -2,-0.2 -0.157 62.8 176.3-150.9 50.3 -46.1 5.4 23.8 101 101 A W E < -G 109 0C 66 8,-2.7 8,-4.1 -4,-0.9 2,-0.4 -0.427 35.3-128.3 -56.6 126.8 -45.2 3.6 27.0 102 102 A P E -G 108 0C 27 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.709 18.1-149.3 -90.0 133.6 -48.7 2.7 28.2 103 103 A T > - 0 0 18 4,-2.8 3,-1.8 -2,-0.4 4,-0.1 -0.630 24.8-120.3 -97.2 155.9 -49.8 3.5 31.8 104 104 A P T 3 S+ 0 0 145 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.726 113.3 60.3 -64.3 -20.1 -52.3 1.5 33.9 105 105 A D T 3 S- 0 0 97 2,-0.1 0, 0.0 1,-0.0 0, 0.0 0.290 126.3 -92.6 -95.0 10.6 -54.3 4.7 34.0 106 106 A G S < S+ 0 0 63 -3,-1.8 2,-0.2 1,-0.3 -1,-0.0 0.637 82.1 124.8 93.3 16.6 -54.9 5.0 30.2 107 107 A R - 0 0 141 -4,-0.1 -4,-2.8 2,-0.0 2,-0.5 -0.697 49.6-142.9-106.9 162.3 -52.0 7.2 29.1 108 108 A H E -G 102 0C 120 -2,-0.2 2,-0.5 -6,-0.2 -7,-0.1 -0.969 19.9-150.6-124.4 111.0 -49.3 6.8 26.5 109 109 A I E -G 101 0C 57 -8,-4.1 -8,-2.7 -2,-0.5 2,-0.9 -0.727 5.2-153.6 -90.4 128.3 -46.1 8.3 27.5 110 110 A D > + 0 0 33 -2,-0.5 4,-2.0 -10,-0.2 -11,-0.2 -0.839 14.4 179.0 -98.4 96.0 -43.7 9.6 24.9 111 111 A Q H > S+ 0 0 24 -13,-1.4 4,-2.6 -2,-0.9 -12,-0.2 0.780 76.0 63.0 -71.7 -26.0 -40.3 9.3 26.5 112 112 A I H > S+ 0 0 6 -14,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.980 109.3 39.3 -63.2 -50.6 -38.5 10.7 23.5 113 113 A T H > S+ 0 0 45 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.931 112.1 56.7 -64.6 -43.7 -40.3 14.0 23.8 114 114 A T H X S+ 0 0 64 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.971 108.4 49.3 -49.1 -53.7 -40.0 14.0 27.6 115 115 A V H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.892 108.1 52.5 -53.0 -46.0 -36.3 13.7 27.2 116 116 A L H X S+ 0 0 17 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.920 108.0 51.9 -60.2 -41.4 -36.1 16.5 24.7 117 117 A N H X S+ 0 0 83 -4,-2.9 4,-2.9 1,-0.2 3,-0.3 0.951 110.3 48.6 -60.0 -46.8 -37.9 18.8 27.0 118 118 A Q H X S+ 0 0 27 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.946 108.0 53.1 -59.2 -47.3 -35.5 17.9 29.8 119 119 A L H < S+ 0 0 6 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.843 117.1 39.6 -58.0 -31.4 -32.5 18.5 27.6 120 120 A K H < S+ 0 0 122 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.826 128.7 26.8 -87.4 -35.3 -33.8 22.0 26.8 121 121 A N H < S+ 0 0 127 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.315 135.7 17.7-114.7 11.7 -35.2 23.1 30.1 122 122 A D >< + 0 0 83 -4,-2.1 3,-2.3 -5,-0.2 -2,-0.1 -0.041 57.5 164.3-177.2 55.3 -33.2 21.2 32.6 123 123 A P T 3 S+ 0 0 46 0, 0.0 31,-0.8 0, 0.0 -4,-0.1 0.644 75.6 66.8 -56.5 -17.4 -29.9 19.8 31.3 124 124 A D T 3 S+ 0 0 127 -6,-0.1 -5,-0.1 29,-0.1 -6,-0.0 0.531 74.2 125.2 -85.5 -4.2 -28.6 19.2 34.8 125 125 A S < - 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