==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-FEB-12 4DWJ . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR E.V.FILIPPOVA,G.MINASOV,L.SHUVALOVA,O.KIRYUKHINA,R.JEDRZEJCZ . 1589 18 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 74022.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1287 81.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 183 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 112 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 140 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 757 47.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 60 3.8 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 7 8 1 1 5 9 8 6 0 2 2 6 16 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 9 23 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 8 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 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 2 A S 0 0 89 0, 0.0 2,-0.4 0, 0.0 85,-0.3 0.000 360.0 360.0 360.0 160.3 3.1 -39.7 -34.6 2 3 A A E -a 86 0A 2 83,-1.4 85,-3.5 2,-0.1 2,-0.7 -0.963 360.0-147.9-156.8 136.8 4.0 -38.3 -31.2 3 4 A F E +a 87 0A 0 -2,-0.4 122,-2.8 83,-0.2 123,-1.7 -0.856 27.1 176.8-104.2 107.0 3.4 -38.8 -27.6 4 5 A I E -ab 88 126A 0 83,-3.4 85,-3.6 -2,-0.7 2,-0.3 -0.964 8.8-165.6-116.9 127.5 3.5 -35.5 -25.7 5 6 A T E -ab 89 127A 0 121,-2.1 123,-2.6 -2,-0.5 2,-0.5 -0.739 11.2-142.1-107.0 155.3 2.8 -35.2 -22.0 6 7 A F E -ab 90 128A 0 83,-2.5 85,-2.1 -2,-0.3 2,-0.3 -0.985 22.6-178.8-119.9 124.3 2.0 -32.0 -20.0 7 8 A E E + b 0 129A 1 121,-3.3 123,-2.7 -2,-0.5 83,-0.0 -0.881 20.4 109.6-124.1 154.1 3.5 -31.7 -16.6 8 9 A G - 0 0 0 -2,-0.3 123,-0.1 121,-0.2 3,-0.1 -0.748 55.5 -92.3 157.4 161.7 3.2 -29.0 -13.9 9 10 A P > - 0 0 1 0, 0.0 3,-1.2 0, 0.0 5,-0.3 -0.332 59.4 -69.9 -88.1 175.4 1.7 -28.3 -10.5 10 11 A E T 3 S+ 0 0 121 1,-0.2 131,-0.1 2,-0.1 130,-0.1 -0.299 122.8 39.3 -59.5 152.9 -1.6 -26.7 -9.7 11 12 A G T 3 S+ 0 0 11 129,-0.1 -1,-0.2 -3,-0.1 129,-0.2 0.502 86.3 103.0 83.3 4.3 -1.5 -23.0 -10.6 12 13 A S S < S- 0 0 1 -3,-1.2 -2,-0.1 120,-0.1 125,-0.0 0.498 89.5-120.4 -96.2 -6.0 0.5 -23.7 -13.7 13 14 A G > + 0 0 16 -4,-0.1 4,-3.1 124,-0.1 3,-0.5 0.516 60.9 148.2 80.2 10.0 -2.4 -23.3 -16.2 14 15 A K H > + 0 0 18 -5,-0.3 4,-2.8 1,-0.2 5,-0.3 0.831 66.2 49.8 -45.8 -49.7 -2.0 -26.8 -17.5 15 16 A T H > S+ 0 0 95 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.919 116.0 42.3 -60.4 -44.2 -5.7 -27.4 -18.3 16 17 A T H > S+ 0 0 55 -3,-0.5 4,-3.0 2,-0.2 5,-0.3 0.914 115.0 51.2 -67.4 -43.7 -6.1 -24.2 -20.2 17 18 A V H X S+ 0 0 0 -4,-3.1 4,-2.9 2,-0.2 -2,-0.2 0.926 113.1 43.3 -61.1 -44.3 -2.8 -24.6 -21.9 18 19 A I H X S+ 0 0 7 -4,-2.8 4,-2.4 -5,-0.3 -1,-0.2 0.943 114.2 50.5 -71.2 -40.4 -3.5 -28.1 -23.1 19 20 A N H X S+ 0 0 71 -4,-2.2 4,-1.6 -5,-0.3 -2,-0.2 0.936 115.6 41.9 -63.6 -45.6 -7.0 -27.3 -24.2 20 21 A E H X S+ 0 0 84 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.904 112.8 53.0 -70.3 -38.8 -5.9 -24.3 -26.2 21 22 A V H X S+ 0 0 0 -4,-2.9 4,-1.8 -5,-0.3 -1,-0.2 0.870 105.6 56.4 -63.6 -33.8 -2.9 -26.0 -27.6 22 23 A Y H X S+ 0 0 52 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.928 105.5 50.1 -62.6 -44.2 -5.1 -28.8 -28.8 23 24 A H H X S+ 0 0 103 -4,-1.6 4,-0.6 1,-0.2 -1,-0.2 0.867 110.0 50.1 -63.4 -37.4 -7.4 -26.4 -30.8 24 25 A R H < S+ 0 0 71 -4,-1.7 4,-0.4 1,-0.2 3,-0.3 0.871 116.5 40.4 -69.3 -34.9 -4.5 -24.8 -32.5 25 26 A L H X S+ 0 0 0 -4,-1.8 4,-3.2 1,-0.2 3,-0.3 0.738 96.8 76.3 -84.7 -24.2 -2.9 -28.2 -33.6 26 27 A V H < S+ 0 0 61 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.1 0.785 90.4 60.5 -58.6 -27.4 -6.2 -29.9 -34.5 27 28 A K T < S+ 0 0 151 -4,-0.6 -1,-0.2 -3,-0.3 -2,-0.2 0.965 121.1 19.3 -61.8 -53.5 -6.2 -27.9 -37.8 28 29 A D T 4 S+ 0 0 109 -4,-0.4 2,-0.2 -3,-0.3 -2,-0.2 0.815 121.1 53.9 -91.1 -38.8 -2.9 -29.2 -39.1 29 30 A Y S < S- 0 0 73 -4,-3.2 2,-1.4 57,-0.0 56,-0.1 -0.703 77.7-118.7-108.3 157.4 -2.3 -32.5 -37.2 30 31 A D + 0 0 93 -2,-0.2 56,-2.6 54,-0.2 2,-0.3 -0.788 62.6 162.0 -88.2 93.9 -4.3 -35.7 -36.5 31 32 A V E -c 86 0A 7 -2,-1.4 2,-0.3 54,-0.2 56,-0.2 -0.847 32.3-167.4-127.9 155.2 -4.3 -35.1 -32.8 32 33 A I E -c 87 0A 38 54,-2.4 56,-2.8 -2,-0.3 2,-0.4 -0.950 13.0-144.8-136.1 156.1 -6.0 -36.2 -29.6 33 34 A M E +c 88 0A 69 -2,-0.3 2,-0.3 54,-0.2 56,-0.2 -0.957 26.5 169.6-121.9 133.7 -6.1 -34.8 -26.1 34 35 A T E -c 89 0A 7 54,-2.4 56,-2.2 -2,-0.4 2,-0.3 -0.959 21.7-161.9-144.1 161.8 -6.4 -37.2 -23.2 35 36 A R E > -c 90 0A 138 -2,-0.3 3,-2.1 54,-0.2 4,-0.1 -0.962 49.8 -64.0-147.5 125.0 -6.1 -37.2 -19.4 36 37 A E T 3 S+ 0 0 5 54,-0.7 33,-0.1 1,-0.4 32,-0.1 -0.293 125.1 15.9 -56.7 135.5 -5.5 -40.5 -17.3 37 38 A P T > S- 0 0 13 0, 0.0 3,-1.1 0, 0.0 -1,-0.4 -0.994 88.5-165.3 -80.7 -2.8 -7.4 -42.7 -17.2 38 39 A G T < - 0 0 17 -3,-2.1 1151,-0.3 1,-0.3 -2,-0.1 0.748 69.2 -51.8 67.3 34.0 -9.1 -41.1 -20.3 39 40 A G T 3 S+ 0 0 28 1,-0.3 -1,-0.3 -4,-0.1 -3,-0.1 0.271 92.8 147.0 87.6 -13.4 -12.5 -42.9 -20.4 40 41 A V <> - 0 0 0 -3,-1.1 4,-3.2 1,-0.1 -1,-0.3 -0.427 44.5-144.8 -62.1 111.2 -10.8 -46.3 -20.2 41 42 A P H > S+ 0 0 28 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.916 97.7 39.9 -42.9 -64.7 -13.3 -48.4 -18.2 42 43 A T H > S+ 0 0 32 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.893 116.8 55.0 -54.6 -38.7 -10.8 -50.6 -16.2 43 44 A G H > S+ 0 0 0 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.934 112.0 41.0 -58.4 -47.6 -8.8 -47.4 -15.9 44 45 A E H X S+ 0 0 90 -4,-3.2 4,-2.3 2,-0.2 -2,-0.2 0.880 109.8 57.8 -67.9 -42.4 -11.7 -45.5 -14.4 45 46 A E H X S+ 0 0 10 -4,-3.2 4,-0.7 -5,-0.2 -1,-0.2 0.908 110.8 45.6 -55.2 -43.3 -12.8 -48.4 -12.2 46 47 A I H X S+ 0 0 1 -4,-2.1 4,-0.6 -5,-0.3 3,-0.3 0.834 114.0 45.5 -69.2 -39.6 -9.3 -48.4 -10.7 47 48 A R H X S+ 0 0 50 -4,-1.5 4,-1.8 1,-0.2 3,-0.3 0.737 102.1 67.1 -77.6 -20.1 -9.1 -44.7 -10.2 48 49 A K H X S+ 0 0 60 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.805 95.0 60.0 -68.6 -24.0 -12.6 -44.6 -8.8 49 50 A I H < S+ 0 0 16 -4,-0.7 -1,-0.2 -3,-0.3 -2,-0.2 0.831 104.8 45.6 -73.4 -32.9 -11.2 -46.6 -5.8 50 51 A V H >< S+ 0 0 14 -4,-0.6 3,-1.4 -3,-0.3 -2,-0.2 0.928 112.2 51.6 -76.3 -43.6 -8.7 -43.9 -4.8 51 52 A L H 3< S+ 0 0 137 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.1 0.898 114.8 42.1 -58.7 -42.1 -11.3 -41.1 -5.1 52 53 A E T 3< S+ 0 0 149 -4,-1.9 2,-0.5 -5,-0.2 -1,-0.3 0.358 97.0 112.5 -85.5 7.8 -13.8 -43.0 -2.9 53 54 A G < - 0 0 25 -3,-1.4 2,-0.5 -5,-0.1 3,-0.2 -0.720 52.4-159.3 -91.7 125.7 -10.9 -43.9 -0.6 54 55 A N S S- 0 0 142 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.883 78.0 -13.0-102.2 127.4 -10.6 -42.5 3.0 55 56 A D S S+ 0 0 108 -2,-0.5 -1,-0.2 1,-0.2 3,-0.1 0.783 90.7 177.7 56.3 22.5 -7.3 -42.5 4.7 56 57 A M - 0 0 19 -3,-0.2 -1,-0.2 -6,-0.2 2,-0.1 -0.384 36.1-101.0 -60.8 136.6 -6.2 -44.8 2.0 57 58 A D > - 0 0 39 -3,-0.1 4,-2.4 1,-0.1 5,-0.1 -0.319 23.8-129.4 -61.5 136.7 -2.5 -45.6 2.3 58 59 A I H > S+ 0 0 54 1,-0.2 4,-2.8 2,-0.2 -1,-0.1 0.790 105.7 51.3 -61.0 -36.2 -0.2 -43.7 0.0 59 60 A R H > S+ 0 0 18 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.917 108.1 54.6 -67.8 -39.1 1.7 -46.7 -1.4 60 61 A T H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.968 110.9 45.0 -57.0 -52.2 -1.7 -48.3 -2.2 61 62 A E H X S+ 0 0 22 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.955 107.4 58.4 -55.1 -50.4 -2.6 -45.1 -4.2 62 63 A A H X S+ 0 0 1 -4,-2.8 4,-1.3 1,-0.3 -1,-0.2 0.867 111.0 44.1 -47.0 -43.7 0.9 -45.0 -5.9 63 64 A M H X S+ 0 0 1 -4,-2.2 4,-2.7 -3,-0.3 -1,-0.3 0.846 109.6 52.3 -70.8 -42.3 0.2 -48.4 -7.3 64 65 A L H X S+ 0 0 2 -4,-2.1 4,-3.1 -3,-0.3 5,-0.2 0.878 111.4 50.0 -64.2 -34.8 -3.5 -47.8 -8.3 65 66 A F H X S+ 0 0 38 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.840 109.2 51.2 -67.3 -38.1 -2.2 -44.8 -10.3 66 67 A A H X S+ 0 0 0 -4,-1.3 4,-1.9 -5,-0.3 -2,-0.2 0.919 112.8 45.7 -64.6 -46.3 0.4 -46.9 -11.8 67 68 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.947 113.3 48.3 -64.6 -48.1 -2.2 -49.5 -12.9 68 69 A S H X S+ 0 0 3 -4,-3.1 4,-2.1 1,-0.2 5,-0.3 0.959 109.2 55.5 -59.2 -42.1 -4.6 -46.8 -14.2 69 70 A R H X S+ 0 0 3 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.935 108.8 47.5 -54.7 -41.9 -1.6 -45.3 -16.0 70 71 A R H X S+ 0 0 20 -4,-1.9 4,-3.6 2,-0.2 5,-0.3 0.909 109.6 49.9 -71.4 -41.9 -1.0 -48.7 -17.7 71 72 A E H X S+ 0 0 5 -4,-2.4 4,-3.5 1,-0.2 5,-0.5 0.968 113.4 46.8 -58.6 -50.0 -4.6 -49.4 -18.8 72 73 A H H X>S+ 0 0 0 -4,-2.1 5,-2.3 -5,-0.2 4,-0.8 0.811 115.9 49.0 -59.3 -30.8 -4.9 -45.9 -20.3 73 74 A L H <>S+ 0 0 1 -4,-1.6 5,-2.6 -5,-0.3 -2,-0.2 0.963 118.0 34.1 -75.6 -53.8 -1.6 -46.5 -21.9 74 75 A V H <5S+ 0 0 37 -4,-3.6 -2,-0.2 1,-0.2 -3,-0.2 0.878 125.4 40.3 -74.5 -32.3 -2.2 -50.0 -23.4 75 76 A L H <5S+ 0 0 75 -4,-3.5 -1,-0.2 -5,-0.3 -3,-0.2 0.671 134.4 7.9 -90.7 -17.2 -5.9 -49.5 -24.3 76 77 A K T X5S+ 0 0 49 -4,-0.8 4,-1.7 -5,-0.5 -3,-0.2 0.682 122.9 45.2-131.0 -52.2 -5.8 -45.9 -25.6 77 78 A V H > S+ 0 0 52 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.867 111.1 50.0 -51.7 -40.4 -3.4 -47.7 -30.2 80 81 A A H ><>S+ 0 0 8 -4,-1.7 5,-1.9 1,-0.2 3,-0.8 0.918 111.5 48.7 -64.0 -42.4 -3.6 -44.0 -31.1 81 82 A L H ><5S+ 0 0 27 -4,-2.7 3,-1.0 1,-0.2 -1,-0.2 0.760 104.5 58.3 -70.6 -26.3 0.2 -43.9 -31.7 82 83 A K H 3<5S+ 0 0 176 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.687 103.8 54.3 -72.5 -18.0 0.1 -47.0 -33.9 83 84 A E T <<5S- 0 0 100 -3,-0.8 -1,-0.2 -4,-0.7 -2,-0.2 0.003 124.1-103.2-101.0 22.9 -2.4 -45.0 -36.1 84 85 A G T < 5 + 0 0 43 -3,-1.0 -54,-0.2 1,-0.2 -3,-0.2 0.614 69.2 152.5 68.8 19.4 0.0 -42.1 -36.5 85 86 A K < - 0 0 40 -5,-1.9 -83,-1.4 -84,-0.1 2,-0.6 -0.431 47.7-126.3 -84.8 151.5 -1.7 -39.7 -34.1 86 87 A V E -ac 2 31A 8 -56,-2.6 -54,-2.4 -85,-0.3 2,-0.5 -0.859 29.9-156.4 -92.6 121.8 -0.2 -36.9 -32.1 87 88 A V E -ac 3 32A 0 -85,-3.5 -83,-3.4 -2,-0.6 2,-0.7 -0.902 11.9-165.5-107.3 123.3 -1.2 -37.5 -28.4 88 89 A L E -ac 4 33A 0 -56,-2.8 -54,-2.4 -2,-0.5 2,-0.4 -0.932 17.0-169.4-104.6 112.2 -1.4 -34.7 -25.9 89 90 A C E -ac 5 34A 0 -85,-3.6 -83,-2.5 -2,-0.7 2,-0.9 -0.895 19.1-139.5-112.2 130.3 -1.5 -36.3 -22.5 90 91 A D E S-ac 6 35A 10 -56,-2.2 -54,-0.7 -2,-0.4 -83,-0.1 -0.772 76.6 -13.6 -90.8 104.3 -2.3 -34.4 -19.3 91 92 A R S S+ 0 0 54 -85,-2.1 -55,-0.3 -2,-0.9 2,-0.2 0.268 71.4 163.0 81.7 149.0 0.1 -35.8 -16.6 92 93 A Y >> - 0 0 0 -87,-0.1 3,-1.7 -57,-0.1 4,-1.1 -0.797 60.3 -24.7-166.5-149.2 2.1 -39.0 -16.9 93 94 A I H 3> S+ 0 0 1 1,-0.3 4,-1.8 -2,-0.2 3,-0.2 0.830 128.3 57.9 -47.7 -39.1 5.1 -40.6 -15.1 94 95 A D H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.787 97.5 58.4 -67.9 -28.8 6.5 -37.3 -13.9 95 96 A S H <> S+ 0 0 6 -3,-1.7 4,-3.5 2,-0.2 5,-0.3 0.967 107.0 50.8 -62.9 -45.3 3.4 -36.2 -11.9 96 97 A S H X>S+ 0 0 2 -4,-1.1 5,-2.2 1,-0.2 4,-1.2 0.915 109.1 48.6 -58.6 -47.1 3.8 -39.4 -9.9 97 98 A L H <>S+ 0 0 0 -4,-1.8 5,-2.1 3,-0.2 -1,-0.2 0.918 117.6 41.7 -59.3 -45.2 7.4 -38.8 -9.1 98 99 A A H <>S+ 0 0 0 -4,-2.1 5,-3.6 3,-0.2 -2,-0.2 0.944 127.2 30.7 -66.9 -47.9 6.8 -35.3 -8.0 99 100 A Y H <>S+ 0 0 40 -4,-3.5 5,-3.5 -5,-0.2 6,-0.3 0.995 134.8 21.0 -74.6 -68.4 3.5 -36.0 -6.1 100 101 A Q T <5S+ 0 0 18 -4,-1.2 6,-1.6 -5,-0.3 7,-0.3 0.908 130.4 43.8 -68.2 -47.8 3.8 -39.5 -4.7 101 102 A G T - 0 0 27 -6,-2.5 4,-2.6 -7,-0.3 5,-0.2 0.196 18.7-123.4 113.7 120.9 10.7 -41.8 -2.4 108 109 A V H > S+ 0 0 21 -7,-0.2 4,-2.8 1,-0.2 5,-0.2 0.915 109.0 52.8 -55.8 -48.4 11.3 -40.8 -6.0 109 110 A E H > S+ 0 0 136 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.933 111.4 44.4 -61.4 -49.4 13.4 -43.9 -6.8 110 111 A E H > S+ 0 0 75 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.987 116.5 46.1 -58.7 -54.3 10.8 -46.4 -5.6 111 112 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.3 -1,-0.2 0.798 111.1 54.4 -59.2 -29.8 8.1 -44.6 -7.3 112 113 A R H X S+ 0 0 67 -4,-2.8 4,-3.0 -5,-0.2 -1,-0.3 0.942 109.3 46.7 -68.4 -44.9 10.2 -44.4 -10.4 113 114 A A H X S+ 0 0 43 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.926 111.5 52.9 -61.5 -42.4 10.7 -48.1 -10.4 114 115 A L H X S+ 0 0 5 -4,-2.8 4,-1.6 1,-0.2 3,-0.5 0.975 114.1 40.8 -58.0 -54.9 7.0 -48.6 -9.8 115 116 A N H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.3 0.861 107.8 61.2 -63.6 -34.9 6.1 -46.4 -12.8 116 117 A E H X S+ 0 0 83 -4,-3.0 4,-1.2 1,-0.2 5,-0.5 0.870 105.5 50.4 -58.1 -35.5 8.9 -47.9 -14.9 117 118 A F H < S+ 0 0 5 -4,-1.9 -1,-0.2 -3,-0.5 -2,-0.2 0.904 110.4 49.7 -65.8 -42.8 7.0 -51.2 -14.4 118 119 A A H < S+ 0 0 0 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.891 116.7 37.4 -67.1 -41.0 3.7 -49.6 -15.5 119 120 A I H >< S- 0 0 3 -4,-2.5 3,-2.5 2,-0.1 -1,-0.2 0.634 88.1-151.7 -91.1 -8.7 5.0 -48.0 -18.7 120 121 A N T 3< S- 0 0 86 -4,-1.2 -3,-0.1 -5,-0.3 -4,-0.1 0.812 74.1 -39.8 43.1 41.9 7.3 -50.8 -19.7 121 122 A G T 3 S+ 0 0 53 -5,-0.5 2,-1.3 1,-0.2 -1,-0.3 0.094 101.5 127.4 102.1 -22.2 9.6 -48.5 -21.6 122 123 A L < + 0 0 54 -3,-2.5 -1,-0.2 -6,-0.1 3,-0.1 -0.545 32.2 171.3 -79.0 96.0 7.2 -46.2 -23.3 123 124 A Y - 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