==== 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 03-SEP-09 3IX6 . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BRUCELLA MELITENSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 492 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20265.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 365 74.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 49 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 133 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 2 0 4 0 0 0 2 0 3 0 1 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 4 1 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 2 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 40 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -10.7 37.0 26.1 44.9 2 2 A R H > + 0 0 105 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.893 360.0 59.6 -53.5 -39.9 36.8 29.7 46.0 3 3 A T H > S+ 0 0 51 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.855 105.6 46.1 -58.8 -40.6 38.3 30.4 42.6 4 4 A Y H > S+ 0 0 1 -3,-0.2 4,-1.8 2,-0.2 3,-0.3 0.928 111.6 49.9 -68.5 -47.7 35.3 28.7 41.0 5 5 A L H X S+ 0 0 12 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.880 106.2 57.3 -58.3 -36.8 32.8 30.6 43.2 6 6 A D H X S+ 0 0 62 -4,-2.8 4,-3.0 1,-0.2 -1,-0.2 0.874 104.1 54.1 -61.2 -37.7 34.6 33.8 42.3 7 7 A L H X S+ 0 0 0 -4,-1.2 4,-2.3 -3,-0.3 5,-0.3 0.947 109.7 45.1 -59.1 -52.6 33.9 32.9 38.6 8 8 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.918 115.7 48.3 -58.3 -44.7 30.1 32.5 39.3 9 9 A Q H X S+ 0 0 82 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.915 110.8 49.6 -62.9 -45.6 30.1 35.7 41.3 10 10 A H H X S+ 0 0 73 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.899 115.3 42.4 -60.7 -45.6 32.0 37.7 38.7 11 11 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 3,-0.2 -2,-0.2 0.952 114.7 50.6 -69.7 -46.6 29.7 36.6 35.8 12 12 A L H < S+ 0 0 2 -4,-2.7 -2,-0.2 -5,-0.3 -1,-0.2 0.876 121.6 33.7 -55.2 -40.8 26.5 37.0 37.8 13 13 A D H < S+ 0 0 77 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.780 135.7 20.4 -88.0 -29.9 27.5 40.6 38.9 14 14 A H H < S+ 0 0 125 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.459 92.6 111.3-124.0 -4.3 29.4 41.8 35.8 15 15 A G < - 0 0 15 -4,-2.7 2,-0.4 -5,-0.3 11,-0.2 -0.256 64.7-117.9 -70.3 160.9 28.3 39.6 32.9 16 16 A V E -A 25 0A 39 9,-3.2 9,-2.1 2,-0.0 2,-0.5 -0.850 21.4-125.4-103.5 136.4 26.2 41.0 30.1 17 17 A D E +A 24 0A 93 -2,-0.4 2,-0.4 7,-0.2 7,-0.2 -0.704 34.6 169.4 -83.9 121.6 22.7 39.6 29.3 18 18 A R E -A 23 0A 21 5,-2.6 5,-2.4 -2,-0.5 2,-0.4 -1.000 25.6-137.5-131.7 137.3 22.2 38.4 25.8 19 19 A D 0 0 131 -2,-0.4 -2,-0.0 3,-0.2 5,-0.0 -0.787 360.0 360.0 -94.4 135.8 19.3 36.4 24.5 20 20 A D 0 0 122 -2,-0.4 -1,-0.1 350,-0.0 350,-0.0 0.666 360.0 360.0-101.7 360.0 19.9 33.4 22.2 21 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 22 25 A G 0 0 42 0, 0.0 183,-2.1 0, 0.0 184,-0.3 0.000 360.0 360.0 360.0 138.4 19.2 33.8 27.7 23 26 A T E -AB 18 204A 6 -5,-2.4 -5,-2.6 181,-0.3 2,-0.4 -0.910 360.0-139.0-122.9 159.0 22.7 33.9 29.3 24 27 A R E +AB 17 203A 46 179,-2.7 179,-2.1 -2,-0.3 2,-0.3 -0.966 40.4 176.0-108.0 133.1 24.7 36.3 31.3 25 28 A S E -AB 16 202A 1 -9,-2.1 -9,-3.2 -2,-0.4 2,-0.3 -0.972 32.7-164.6-144.5 152.4 28.3 36.3 30.1 26 29 A V E - B 0 201A 13 175,-2.2 175,-2.9 -2,-0.3 2,-0.5 -0.906 25.9-131.0-120.3 158.6 31.8 37.6 30.3 27 30 A F E S+ B 0 200A 3 -2,-0.3 173,-0.2 173,-0.2 172,-0.1 -0.953 75.9 16.6-111.4 122.3 34.5 37.1 27.7 28 31 A G E + 0 0 1 171,-2.8 2,-0.3 -2,-0.5 171,-0.2 0.659 65.0 162.9 86.1 113.6 37.9 36.0 28.9 29 32 A Y E - B 0 198A 38 169,-1.3 169,-2.5 -3,-0.1 2,-0.3 -0.967 17.1-158.9-154.9 153.4 38.4 34.5 32.4 30 33 A Q E - B 0 197A 39 -2,-0.3 2,-0.4 167,-0.2 167,-0.2 -0.955 6.7-176.7-147.8 129.6 41.2 32.5 34.0 31 34 A M E - B 0 196A 1 165,-2.2 165,-3.0 -2,-0.3 2,-0.4 -0.935 11.1-152.9-123.4 144.7 41.2 30.2 37.0 32 35 A R E - B 0 195A 79 -2,-0.4 2,-0.4 163,-0.2 163,-0.2 -0.944 8.0-172.1-114.7 140.6 44.2 28.4 38.6 33 36 A F E - B 0 194A 11 161,-1.9 161,-2.8 -2,-0.4 2,-0.9 -0.989 18.7-143.3-132.4 120.5 43.9 25.2 40.6 34 37 A D E > - B 0 193A 72 -2,-0.4 3,-1.8 159,-0.2 4,-0.3 -0.772 11.8-158.3 -80.3 109.3 46.9 23.8 42.5 35 38 A L G > S+ 0 0 5 157,-2.2 3,-0.7 -2,-0.9 -1,-0.1 0.653 86.4 66.6 -70.9 -14.2 46.4 20.0 42.0 36 39 A E G 3 S+ 0 0 91 156,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.657 90.6 65.4 -76.4 -14.4 48.5 19.2 45.0 37 40 A E G < S- 0 0 143 -3,-1.8 185,-0.3 1,-0.4 2,-0.2 0.650 123.9 -77.6 -79.1 -12.4 45.9 20.8 47.3 38 41 A G < - 0 0 8 -3,-0.7 -1,-0.4 -4,-0.3 186,-0.2 -0.700 66.9 -46.3 134.8 171.4 43.4 18.1 46.3 39 42 A F - 0 0 2 184,-2.7 2,-2.3 -2,-0.2 135,-0.1 -0.605 58.1-122.8 -76.1 124.5 41.2 17.3 43.4 40 43 A P + 0 0 2 0, 0.0 2,-0.7 0, 0.0 137,-0.1 -0.421 49.7 155.8 -78.0 78.3 39.3 20.4 42.3 41 44 A V 0 0 38 -2,-2.3 130,-0.1 182,-0.1 -2,-0.0 -0.935 360.0 360.0-107.3 114.0 35.8 19.2 42.6 42 45 A L 0 0 31 -2,-0.7 132,-0.1 128,-0.1 -40,-0.0 -0.580 360.0 360.0-131.0 360.0 33.8 22.3 43.1 43 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 44 49 A K 0 0 214 0, 0.0 2,-0.4 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 137.8 27.8 16.5 44.8 45 50 A L - 0 0 25 125,-0.0 2,-0.9 126,-0.0 -4,-0.0 -0.998 360.0-120.2-136.8 138.6 29.0 15.8 41.2 46 51 A H >> - 0 0 123 -2,-0.4 4,-0.6 1,-0.2 3,-0.5 -0.681 25.6-178.4 -91.2 107.4 29.3 12.5 39.5 47 52 A L H 3> + 0 0 21 -2,-0.9 4,-2.7 1,-0.2 5,-0.2 0.698 64.8 83.7 -75.2 -22.8 32.8 11.8 38.4 48 53 A R H 3> S+ 0 0 97 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.858 92.8 47.7 -55.6 -38.6 32.2 8.4 36.8 49 54 A S H <> S+ 0 0 29 -3,-0.5 4,-3.0 2,-0.2 -1,-0.2 0.912 111.5 51.3 -69.0 -40.2 31.1 9.9 33.5 50 55 A I H X S+ 0 0 6 -4,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.912 113.8 44.7 -57.6 -46.3 34.1 12.3 33.6 51 56 A I H X S+ 0 0 10 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.972 115.8 44.2 -67.9 -53.3 36.5 9.3 34.1 52 57 A H H X S+ 0 0 2 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.916 114.2 51.0 -57.0 -47.5 34.9 7.0 31.5 53 58 A E H X S+ 0 0 21 -4,-3.0 4,-2.8 -5,-0.2 -1,-0.2 0.906 111.3 47.6 -56.5 -46.8 34.7 9.9 29.0 54 59 A L H X S+ 0 0 2 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.956 112.2 48.4 -60.8 -50.4 38.4 10.8 29.5 55 60 A L H X S+ 0 0 3 -4,-2.8 4,-1.1 1,-0.2 -1,-0.2 0.891 112.4 51.2 -55.9 -39.8 39.5 7.2 29.2 56 61 A W H >X S+ 0 0 1 -4,-2.6 4,-0.8 -5,-0.3 3,-0.6 0.915 107.7 50.7 -63.8 -45.5 37.4 7.0 26.1 57 62 A F H >< S+ 0 0 2 -4,-2.8 3,-1.5 1,-0.2 -2,-0.2 0.947 107.6 55.8 -52.3 -47.8 39.0 10.2 24.7 58 63 A L H 3< S+ 0 0 5 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.754 100.1 58.3 -62.2 -25.3 42.4 8.5 25.4 59 64 A K H << S- 0 0 89 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.679 98.6-138.9 -78.6 -20.7 41.5 5.4 23.3 60 65 A G << + 0 0 12 -3,-1.5 2,-0.2 -4,-0.8 -3,-0.1 0.315 53.7 135.4 82.5 -7.6 40.9 7.6 20.2 61 66 A D - 0 0 64 -5,-0.4 -1,-0.2 1,-0.1 29,-0.2 -0.514 45.4-156.9 -78.9 141.1 37.8 5.8 19.0 62 67 A T + 0 0 33 -2,-0.2 23,-1.2 28,-0.1 2,-0.4 0.482 64.2 104.8 -92.8 -5.8 34.8 7.9 17.8 63 68 A N B > -F 84 0B 50 21,-0.2 3,-0.6 1,-0.1 21,-0.2 -0.641 67.9-143.4 -78.8 135.5 32.4 5.0 18.4 64 69 A I T >> S+ 0 0 13 19,-3.1 4,-2.4 -2,-0.4 3,-0.8 0.478 71.5 108.3 -74.1 -3.3 30.3 5.4 21.5 65 70 A A H 3> S+ 0 0 55 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.814 75.4 51.1 -49.3 -45.5 30.4 1.7 22.3 66 71 A Y H <> S+ 0 0 39 -3,-0.6 4,-0.9 1,-0.2 -1,-0.3 0.896 113.8 45.8 -59.1 -42.8 32.7 2.0 25.4 67 72 A L H <4>S+ 0 0 0 -3,-0.8 5,-2.8 -4,-0.2 3,-0.4 0.921 112.7 48.6 -66.1 -47.5 30.4 4.7 26.9 68 73 A K H ><5S+ 0 0 63 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.931 110.2 53.0 -56.6 -46.7 27.2 2.7 26.2 69 74 A E H 3<5S+ 0 0 160 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.765 113.5 44.2 -61.0 -26.0 28.8 -0.4 27.7 70 75 A N T 3<5S- 0 0 44 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.159 115.7-110.8-108.2 19.8 29.6 1.7 30.8 71 76 A G T < 5 + 0 0 50 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.802 67.9 144.9 58.4 34.2 26.3 3.5 31.2 72 77 A V < + 0 0 1 -5,-2.8 3,-0.2 -6,-0.1 -1,-0.2 -0.935 22.9 177.7-106.0 122.6 27.7 6.9 30.2 73 78 A T > + 0 0 95 -2,-0.5 3,-1.6 1,-0.2 4,-0.4 0.349 44.0 112.0-109.9 0.2 25.2 8.9 28.2 74 79 A I T 3 S+ 0 0 63 1,-0.3 3,-0.2 2,-0.1 -1,-0.2 0.823 90.2 32.5 -44.2 -42.9 27.0 12.2 27.6 75 80 A W T >> S+ 0 0 13 -3,-0.2 3,-1.2 1,-0.1 4,-0.7 0.366 86.8 104.2-103.5 3.4 27.3 11.6 23.9 76 81 A D G X4 S+ 0 0 75 -3,-1.6 3,-1.8 1,-0.2 -1,-0.1 0.918 75.6 56.6 -52.1 -53.8 24.1 9.7 23.1 77 82 A E G 34 S+ 0 0 161 -4,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.719 110.9 46.2 -54.9 -22.7 22.2 12.5 21.4 78 83 A W G <4 S+ 0 0 98 -3,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.557 90.5 100.5 -99.0 -11.1 25.0 13.0 18.9 79 84 A A << - 0 0 29 -3,-1.8 6,-0.2 -4,-0.7 2,-0.1 -0.472 65.2-133.8 -77.1 146.2 25.7 9.3 18.0 80 85 A D > - 0 0 63 4,-2.4 3,-3.2 -2,-0.1 -1,-0.1 -0.358 42.2 -80.1 -88.0 176.3 24.3 7.9 14.7 81 86 A E T 3 S+ 0 0 171 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.790 134.6 49.1 -45.7 -35.6 22.5 4.5 14.4 82 87 A N T 3 S- 0 0 117 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.466 119.8-109.7 -85.6 -2.9 25.9 2.8 14.4 83 88 A G S < S+ 0 0 11 -3,-3.2 -19,-3.1 1,-0.3 2,-0.3 0.532 72.6 141.4 83.9 8.6 27.1 4.7 17.5 84 89 A D B -F 63 0B 57 -21,-0.2 -4,-2.4 -20,-0.1 -1,-0.3 -0.614 31.9-166.9 -83.1 141.6 29.5 6.7 15.5 85 90 A L - 0 0 16 -23,-1.2 -6,-0.1 1,-0.3 -23,-0.1 -0.634 29.4 -96.2-109.3 175.1 30.1 10.4 16.3 86 91 A G S S- 0 0 43 -2,-0.2 2,-2.2 -8,-0.2 -1,-0.3 0.220 73.4 -47.3 -70.0-156.3 31.9 12.9 14.1 87 92 A P S S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.460 82.2 169.0 -77.1 69.2 35.6 13.8 14.6 88 93 A V >> - 0 0 11 -2,-2.2 4,-2.0 3,-0.1 3,-0.9 -0.084 50.9 -71.6 -79.6-178.3 35.3 14.3 18.4 89 94 A Y H 3> S+ 0 0 15 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.822 127.9 53.2 -43.1 -55.2 38.1 14.7 20.9 90 95 A G H 3> S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.889 112.1 47.1 -52.7 -42.5 39.5 11.2 20.9 91 96 A Y H <> S+ 0 0 64 -3,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.937 115.5 43.4 -66.6 -45.6 39.8 11.3 17.1 92 97 A Q H X S+ 0 0 0 -4,-2.0 4,-0.5 1,-0.2 14,-0.3 0.885 116.6 48.4 -68.6 -35.8 41.5 14.7 17.1 93 98 A W H < S+ 0 0 0 -4,-3.3 13,-1.4 -5,-0.2 14,-1.3 0.903 127.8 21.6 -67.7 -45.9 43.8 13.9 20.0 94 99 A R H < S+ 0 0 52 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.612 136.8 27.8 -99.4 -17.0 45.0 10.5 18.7 95 100 A S H < + 0 0 38 -4,-2.3 10,-0.2 -5,-0.3 -2,-0.2 -0.229 66.6 177.5-146.5 41.5 44.4 10.7 15.0 96 101 A W E < -G 104 0C 1 8,-2.6 8,-2.9 -4,-0.5 2,-0.7 -0.389 37.4-121.5 -56.3 120.7 44.5 14.4 13.8 97 102 A P E -G 103 0C 13 0, 0.0 6,-0.2 0, 0.0 285,-0.1 -0.546 27.8-150.9 -72.3 108.7 44.0 14.1 10.0 98 103 A A > - 0 0 2 4,-3.3 3,-2.3 -2,-0.7 251,-0.1 -0.526 23.4-114.9 -79.1 147.2 47.1 15.6 8.4 99 104 A P T 3 S+ 0 0 33 0, 0.0 -1,-0.1 0, 0.0 253,-0.1 0.904 117.5 54.2 -38.7 -55.2 46.8 17.3 4.9 100 105 A D T 3 S- 0 0 134 282,-0.1 3,-0.1 1,-0.1 -2,-0.0 0.510 125.8-100.7 -65.8 -5.4 49.1 14.6 3.4 101 106 A G S < S+ 0 0 51 -3,-2.3 -1,-0.1 1,-0.4 2,-0.1 0.385 83.6 123.3 101.3 -4.9 46.8 11.8 4.8 102 107 A R - 0 0 45 280,-0.1 -4,-3.3 -5,-0.1 2,-0.4 -0.343 57.8-126.9 -73.8 166.6 48.8 10.8 7.8 103 108 A H E -G 97 0C 107 -6,-0.2 2,-0.6 -3,-0.1 -7,-0.1 -0.972 13.7-140.8-118.2 137.0 47.3 10.9 11.3 104 109 A I E -G 96 0C 26 -8,-2.9 -8,-2.6 -2,-0.4 2,-1.3 -0.877 0.8-153.5 -99.7 118.5 48.9 12.8 14.1 105 110 A D > + 0 0 36 -2,-0.6 4,-2.3 -10,-0.2 -11,-0.2 -0.742 18.0 179.2 -84.8 89.3 48.8 11.1 17.5 106 111 A Q H > S+ 0 0 7 -13,-1.4 4,-1.9 -2,-1.3 -12,-0.2 0.806 77.9 52.7 -65.7 -29.4 49.1 14.4 19.5 107 112 A I H > S+ 0 0 1 -14,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.953 110.2 45.5 -72.0 -49.4 48.9 12.5 22.8 108 113 A A H > S+ 0 0 37 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.863 115.0 49.3 -56.5 -40.1 51.7 10.1 21.9 109 114 A N H X S+ 0 0 58 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.861 108.9 53.7 -68.3 -40.1 53.8 13.0 20.7 110 115 A L H X S+ 0 0 1 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.952 109.4 46.7 -54.8 -54.2 53.0 14.9 23.9 111 116 A L H X S+ 0 0 22 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.881 112.9 50.5 -59.9 -39.2 54.3 12.0 26.0 112 117 A K H >X S+ 0 0 51 -4,-1.9 4,-2.6 1,-0.2 3,-0.5 0.961 111.9 47.2 -60.6 -53.0 57.4 11.8 23.9 113 118 A M H 3X S+ 0 0 34 -4,-2.7 4,-3.1 1,-0.2 7,-0.3 0.824 106.2 57.5 -59.0 -38.6 58.1 15.5 24.2 114 119 A L H 3< S+ 0 0 8 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.853 113.4 40.6 -61.6 -35.9 57.6 15.5 27.9 115 120 A H H << S+ 0 0 114 -4,-1.4 -2,-0.2 -3,-0.5 -1,-0.2 0.914 125.2 35.3 -77.1 -41.9 60.3 12.9 28.3 116 121 A T H < S+ 0 0 113 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.871 136.2 13.5 -86.9 -40.1 62.7 14.4 25.7 117 122 A N >< + 0 0 79 -4,-3.1 3,-2.2 -5,-0.2 -1,-0.2 -0.529 61.0 168.0-138.1 75.3 62.1 18.1 26.2 118 123 A P T 3 S+ 0 0 44 0, 0.0 31,-0.6 0, 0.0 -1,-0.1 0.663 80.4 60.8 -55.2 -21.0 60.2 18.9 29.4 119 124 A Q T 3 S+ 0 0 113 29,-0.1 -5,-0.1 -3,-0.1 4,-0.0 0.436 79.2 136.2 -88.8 -1.1 61.1 22.6 29.0 120 125 A S < - 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