==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/INHIBITOR 15-AUG-12 4GMD . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR K.TAN,G.JOACHIMIAK,R.JEDRZEJCZAK,J.SACCHETTINI,A.JOACHIMIAK, . 791 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33660.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 605 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 11.6 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 . 55 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 350 44.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 4.0 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 0 3 6 0 1 0 4 4 4 0 0 0 4 4 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 12 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 4 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 T 0 0 137 0, 0.0 85,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 98.1 31.2 -48.9 8.2 2 3 A G - 0 0 14 83,-0.8 2,-0.4 202,-0.0 88,-0.3 -0.184 360.0-120.2 -95.0-168.1 28.2 -49.5 10.5 3 4 A L E -a 90 0A 4 86,-1.5 88,-2.7 -2,-0.1 2,-0.8 -0.994 10.3-144.2-141.2 134.0 24.5 -48.4 10.3 4 5 A F E +a 91 0A 0 -2,-0.4 125,-2.8 86,-0.2 126,-1.5 -0.857 25.7 175.4-102.5 106.2 22.6 -46.3 12.8 5 6 A V E -ab 92 130A 0 86,-2.4 88,-2.7 -2,-0.8 2,-0.3 -0.947 8.8-166.6-115.2 129.3 19.1 -47.4 13.0 6 7 A T E -ab 93 131A 0 124,-2.3 126,-3.0 -2,-0.5 2,-0.5 -0.848 8.7-150.0-113.4 153.9 16.6 -46.0 15.5 7 8 A L E -ab 94 132A 0 86,-2.5 88,-2.4 -2,-0.3 2,-0.3 -0.987 16.2-170.3-122.4 124.8 13.2 -47.3 16.5 8 9 A E E + b 0 133A 0 124,-3.4 126,-3.5 -2,-0.5 86,-0.0 -0.896 31.4 84.2-121.5 149.6 10.4 -44.9 17.7 9 10 A G - 0 0 1 -2,-0.3 126,-0.1 124,-0.2 3,-0.1 -0.720 67.6 -73.5 143.7 167.2 7.0 -45.5 19.2 10 11 A P > - 0 0 46 0, 0.0 3,-0.8 0, 0.0 5,-0.4 -0.174 59.2 -75.1 -83.8 179.0 5.4 -46.0 22.6 11 12 A E T 3 S+ 0 0 138 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.405 116.9 34.6 -70.3 151.8 5.4 -49.1 24.9 12 13 A G T 3 S+ 0 0 67 -2,-0.1 -1,-0.2 -3,-0.1 129,-0.0 0.718 85.2 107.6 72.7 20.2 3.1 -52.0 23.8 13 14 A A S < S- 0 0 5 -3,-0.8 -2,-0.1 -4,-0.1 -1,-0.0 0.366 95.2-112.1-101.6 -1.7 3.8 -51.1 20.1 14 15 A G S > S+ 0 0 25 -4,-0.1 4,-3.6 3,-0.0 5,-0.3 0.518 70.9 142.6 84.9 6.5 6.0 -54.3 19.9 15 16 A K H > S+ 0 0 14 -5,-0.4 4,-2.7 1,-0.2 5,-0.1 0.844 75.3 43.4 -45.4 -42.7 9.2 -52.4 19.4 16 17 A S H > S+ 0 0 71 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.930 115.4 45.1 -74.8 -49.6 11.1 -54.9 21.5 17 18 A T H > S+ 0 0 83 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.867 119.3 46.1 -57.4 -39.1 9.5 -58.1 20.0 18 19 A N H X S+ 0 0 9 -4,-3.6 4,-2.7 2,-0.2 -2,-0.2 0.885 109.8 53.0 -71.5 -40.3 10.2 -56.4 16.7 19 20 A R H X S+ 0 0 41 -4,-2.7 4,-3.0 -5,-0.3 -2,-0.2 0.910 107.5 51.3 -62.9 -41.7 13.7 -55.4 17.5 20 21 A D H X S+ 0 0 91 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.911 111.3 48.2 -60.5 -44.4 14.6 -58.9 18.5 21 22 A Y H X S+ 0 0 45 -4,-1.4 4,-2.0 1,-0.2 3,-0.3 0.970 114.4 45.2 -59.7 -53.8 13.3 -60.2 15.2 22 23 A L H X S+ 0 0 3 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.895 110.5 55.0 -57.7 -41.5 15.1 -57.6 13.2 23 24 A A H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.864 108.7 47.5 -62.7 -37.6 18.3 -58.2 15.2 24 25 A E H X S+ 0 0 91 -4,-1.8 4,-2.8 -3,-0.3 -1,-0.2 0.854 105.6 57.8 -73.3 -36.1 18.3 -61.9 14.4 25 26 A R H < S+ 0 0 43 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.866 113.3 42.4 -58.3 -35.6 17.7 -61.2 10.7 26 27 A L H ><>S+ 0 0 0 -4,-1.6 5,-2.0 -5,-0.2 3,-0.9 0.925 113.2 50.9 -77.5 -46.3 20.9 -59.2 10.8 27 28 A R H ><5S+ 0 0 111 -4,-2.6 3,-2.1 1,-0.3 -2,-0.2 0.886 105.1 55.1 -58.5 -44.4 22.9 -61.6 12.9 28 29 A E T 3<5S+ 0 0 104 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.697 104.2 58.0 -65.3 -18.1 22.1 -64.7 10.7 29 30 A R T < 5S- 0 0 116 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.216 125.0-103.9 -94.2 12.1 23.5 -62.6 7.8 30 31 A G T < 5S+ 0 0 71 -3,-2.1 2,-0.4 1,-0.3 -3,-0.2 0.601 76.1 139.6 82.1 12.9 26.8 -62.3 9.7 31 32 A I < - 0 0 32 -5,-2.0 -1,-0.3 -6,-0.1 2,-0.3 -0.760 53.4-124.1 -97.0 130.3 26.2 -58.7 10.7 32 33 A E - 0 0 93 -2,-0.4 58,-3.0 56,-0.3 2,-0.4 -0.545 27.9-159.4 -69.0 133.7 27.2 -57.4 14.2 33 34 A V E -c 90 0A 13 -2,-0.3 2,-0.6 56,-0.2 58,-0.2 -0.968 10.9-163.9-120.6 132.9 24.3 -55.9 16.1 34 35 A Q E -c 91 0A 53 56,-2.8 58,-2.8 -2,-0.4 2,-0.4 -0.952 11.2-159.2-113.8 109.7 24.4 -53.4 19.0 35 36 A L E +c 92 0A 46 -2,-0.6 2,-0.3 56,-0.2 58,-0.2 -0.709 26.9 145.2 -87.9 138.4 21.2 -53.1 20.9 36 37 A T E -c 93 0A 14 56,-1.9 58,-2.7 -2,-0.4 2,-0.3 -0.943 26.5-149.5-158.8 177.5 20.7 -50.0 23.0 37 38 A R E -c 94 0A 85 -2,-0.3 58,-0.2 56,-0.3 59,-0.1 -0.996 19.6 -90.6-156.9 159.1 18.1 -47.4 24.2 38 39 A E S S+ 0 0 5 56,-2.5 2,-0.1 -2,-0.3 3,-0.1 -0.928 95.5 29.2-131.7 151.8 17.5 -43.8 25.3 39 40 A P S S+ 0 0 16 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.672 130.8 17.3 -69.3 145.0 17.5 -42.1 27.6 40 41 A G + 0 0 0 -2,-0.1 6,-0.1 9,-0.1 36,-0.1 -0.926 46.8 146.1 130.4-154.8 20.2 -44.4 29.1 41 42 A G S S+ 0 0 23 -2,-0.3 -3,-0.1 1,-0.2 3,-0.1 0.333 74.0 52.6 98.9 -9.2 22.5 -47.0 27.7 42 43 A T S > S- 0 0 13 1,-0.1 4,-2.7 38,-0.0 5,-0.2 -0.944 96.0-101.1-143.6 164.6 25.5 -46.5 30.0 43 44 A P H > S+ 0 0 97 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.946 123.7 41.1 -56.8 -47.5 25.6 -46.5 33.8 44 45 A L H > S+ 0 0 14 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.921 114.7 51.7 -63.7 -42.9 25.8 -42.7 34.0 45 46 A A H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.844 108.8 52.1 -63.0 -31.2 23.2 -42.3 31.2 46 47 A E H X S+ 0 0 50 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.835 105.2 54.4 -71.4 -34.6 20.9 -44.7 33.1 47 48 A R H X S+ 0 0 102 -4,-1.8 4,-1.6 -5,-0.2 -2,-0.2 0.897 110.6 47.6 -61.5 -39.8 21.3 -42.6 36.3 48 49 A I H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.932 108.4 54.2 -66.2 -43.5 20.1 -39.6 34.2 49 50 A R H X S+ 0 0 44 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.918 106.4 52.4 -53.9 -45.3 17.2 -41.7 32.9 50 51 A E H X S+ 0 0 102 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.867 107.6 50.9 -67.7 -32.5 16.1 -42.5 36.4 51 52 A L H < S+ 0 0 6 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.894 110.4 50.3 -64.9 -39.5 16.1 -38.8 37.3 52 53 A L H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.793 115.5 42.4 -69.8 -27.6 14.0 -38.1 34.2 53 54 A L H < S+ 0 0 18 -4,-1.7 96,-2.4 -5,-0.2 -1,-0.2 0.634 88.6 106.5 -92.0 -16.8 11.5 -40.8 35.1 54 55 A A < - 0 0 32 -4,-1.3 94,-0.1 -5,-0.2 2,-0.0 -0.496 68.5-128.9 -75.2 126.0 11.2 -40.2 38.9 55 56 A P + 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.363 34.9 173.8 -63.4 147.8 8.0 -38.5 40.1 56 57 A S - 0 0 73 1,-0.1 4,-0.1 93,-0.1 0, 0.0 -0.987 45.7-127.1-153.7 156.1 8.4 -35.5 42.3 57 58 A D S S+ 0 0 173 -2,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.751 98.0 80.1 -72.5 -24.9 6.3 -32.7 43.9 58 59 A E S S- 0 0 36 -3,-0.1 2,-0.2 1,-0.0 -2,-0.0 -0.738 88.9-127.9 -82.5 120.1 8.7 -30.3 42.2 59 60 A P - 0 0 111 0, 0.0 2,-0.5 0, 0.0 387,-0.1 -0.450 17.9-127.4 -67.7 135.0 7.7 -29.9 38.5 60 61 A M - 0 0 25 -2,-0.2 2,-0.0 -4,-0.1 417,-0.0 -0.718 26.0-122.0 -81.5 124.7 10.6 -30.4 36.1 61 62 A A > - 0 0 26 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.362 18.5-119.8 -63.9 146.5 10.9 -27.4 33.8 62 63 A A H > S+ 0 0 30 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.900 115.5 50.9 -55.9 -42.5 10.7 -28.3 30.1 63 64 A D H > S+ 0 0 33 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.879 107.7 52.7 -62.9 -39.6 14.2 -26.9 29.4 64 65 A T H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.936 111.2 46.8 -59.0 -44.3 15.5 -29.0 32.3 65 66 A E H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.911 112.6 49.5 -66.1 -42.4 13.9 -32.1 30.8 66 67 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.935 112.7 47.4 -61.0 -46.5 15.3 -31.2 27.3 67 68 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.879 111.0 49.9 -66.3 -39.2 18.8 -30.7 28.7 68 69 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.910 108.3 54.3 -65.3 -42.7 18.9 -33.9 30.7 69 70 A M H X S+ 0 0 15 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.923 113.4 42.3 -55.1 -47.6 17.7 -35.9 27.6 70 71 A F H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.822 109.5 57.4 -69.6 -31.7 20.6 -34.4 25.7 71 72 A A H X S+ 0 0 0 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.929 110.4 44.4 -61.4 -45.5 23.1 -34.9 28.5 72 73 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.914 112.4 53.9 -64.2 -42.3 22.2 -38.7 28.6 73 74 A R H X S+ 0 0 4 -4,-2.0 4,-3.1 -5,-0.3 5,-0.2 0.922 105.7 51.7 -57.7 -46.1 22.5 -38.7 24.8 74 75 A A H X S+ 0 0 6 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.872 112.6 45.7 -60.7 -37.6 26.0 -37.1 24.8 75 76 A Q H X S+ 0 0 6 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.881 114.6 48.4 -72.4 -36.4 27.2 -39.8 27.2 76 77 A H H X>S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-1.9 0.909 109.5 51.9 -71.6 -46.4 25.5 -42.6 25.2 77 78 A L H <>S+ 0 0 5 -4,-3.1 5,-2.7 3,-0.2 -1,-0.2 0.931 114.6 43.4 -50.7 -50.3 26.9 -41.4 21.9 78 79 A A H <5S+ 0 0 56 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.874 123.2 34.4 -69.7 -38.6 30.4 -41.3 23.3 79 80 A G H <5S+ 0 0 47 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.710 136.0 3.7 -94.9 -24.1 30.3 -44.6 25.1 80 81 A V T X5S+ 0 0 23 -4,-2.9 4,-2.2 -5,-0.2 -3,-0.2 0.662 121.3 49.3-127.3 -55.4 28.1 -46.9 23.0 81 82 A I H > S+ 0 0 45 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.940 110.8 49.0 -55.1 -44.7 32.2 -47.0 19.2 84 85 A A H <>S+ 0 0 0 -4,-2.2 5,-2.4 1,-0.2 3,-0.5 0.945 111.5 47.1 -63.9 -48.9 29.6 -49.5 17.7 85 86 A L H ><5S+ 0 0 31 -4,-2.4 3,-1.2 1,-0.2 -83,-0.8 0.870 109.1 56.9 -58.5 -37.6 29.4 -47.7 14.3 86 87 A A H 3<5S+ 0 0 83 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.845 104.1 51.5 -62.2 -36.7 33.2 -47.6 14.3 87 88 A R T 3<5S- 0 0 122 -4,-1.7 -1,-0.3 -3,-0.5 -2,-0.2 0.509 122.8-111.2 -74.6 -6.7 33.3 -51.4 14.6 88 89 A G T < 5 + 0 0 22 -3,-1.2 -56,-0.3 -4,-0.4 -3,-0.2 0.768 67.7 149.5 78.4 25.4 30.9 -51.5 11.7 89 90 A A < - 0 0 0 -5,-2.4 -86,-1.5 -6,-0.2 2,-0.7 -0.534 52.4-117.1 -81.6 153.8 28.0 -52.7 13.8 90 91 A V E -ac 3 33A 0 -58,-3.0 -56,-2.8 -88,-0.3 2,-0.6 -0.864 29.6-147.5 -86.5 119.5 24.4 -52.0 13.1 91 92 A V E -ac 4 34A 0 -88,-2.7 -86,-2.4 -2,-0.7 2,-0.7 -0.790 10.4-166.0 -87.3 123.4 23.1 -50.1 16.1 92 93 A L E -ac 5 35A 0 -58,-2.8 -56,-1.9 -2,-0.6 2,-0.6 -0.893 17.2-174.4-109.0 101.0 19.4 -50.8 16.9 93 94 A C E -ac 6 36A 0 -88,-2.7 -86,-2.5 -2,-0.7 2,-0.9 -0.854 22.9-140.3-106.9 117.7 18.6 -48.0 19.3 94 95 A D E S-ac 7 37A 35 -58,-2.7 -56,-2.5 -2,-0.6 -86,-0.2 -0.694 77.6 -9.1 -76.3 106.4 15.2 -47.8 21.0 95 96 A R S S+ 0 0 37 -88,-2.4 2,-0.2 -2,-0.9 -87,-0.1 0.522 70.3 164.6 76.8 139.3 14.4 -44.1 20.9 96 97 A F >> - 0 0 0 -59,-0.1 3,-1.7 -90,-0.1 4,-0.9 -0.693 59.8 -36.4-155.3-149.3 16.6 -41.2 19.9 97 98 A T H 3> S+ 0 0 3 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.777 124.4 67.2 -64.0 -24.5 16.3 -37.5 18.9 98 99 A D H 3> S+ 0 0 5 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.859 98.2 54.5 -58.7 -34.4 12.9 -38.0 17.1 99 100 A A H <> S+ 0 0 10 -3,-1.7 4,-3.9 2,-0.2 5,-0.4 0.838 105.0 54.4 -66.8 -33.4 11.5 -38.8 20.6 100 101 A T H X>S+ 0 0 0 -4,-0.9 5,-2.0 2,-0.2 4,-1.2 0.960 109.1 45.0 -64.7 -51.3 12.8 -35.4 21.7 101 102 A Y H <>S+ 0 0 11 -4,-2.3 5,-2.4 3,-0.2 -2,-0.2 0.897 119.9 45.1 -56.7 -37.3 11.0 -33.6 18.9 102 103 A A H <>S+ 0 0 0 -4,-2.0 5,-2.2 3,-0.2 -2,-0.2 0.973 125.6 26.0 -73.0 -54.4 8.0 -35.7 19.7 103 104 A Y H <>S+ 0 0 22 -4,-3.9 5,-2.0 3,-0.2 6,-0.2 0.972 134.3 29.7 -77.7 -55.6 8.0 -35.4 23.5 104 105 A Q T <5S+ 0 0 3 -4,-1.2 6,-2.3 -5,-0.4 -3,-0.2 0.873 133.2 35.3 -72.8 -36.8 9.7 -32.2 24.3 105 106 A G T >> - 0 0 60 0, 0.0 4,-1.6 0, 0.0 3,-1.0 -0.340 20.4-130.1 -66.0 138.0 10.1 -24.8 19.6 112 113 A E H 3> S+ 0 0 115 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.873 106.7 63.4 -54.4 -37.7 11.6 -27.2 17.0 113 114 A A H 3> S+ 0 0 25 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.870 102.2 49.1 -56.6 -38.4 14.3 -24.6 16.4 114 115 A R H <> S+ 0 0 40 -3,-1.0 4,-1.6 2,-0.2 -1,-0.2 0.931 111.9 47.8 -68.4 -44.5 15.6 -24.9 20.0 115 116 A I H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -2,-0.2 0.919 109.7 54.3 -58.3 -44.4 15.6 -28.7 19.8 116 117 A A H X S+ 0 0 31 -4,-3.0 4,-2.2 1,-0.2 5,-0.2 0.884 104.9 53.2 -61.8 -36.8 17.5 -28.5 16.4 117 118 A A H X S+ 0 0 54 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.891 112.6 44.3 -67.3 -37.2 20.2 -26.3 17.9 118 119 A L H X S+ 0 0 3 -4,-1.6 4,-3.0 2,-0.2 5,-0.4 0.889 108.2 58.2 -70.9 -41.8 20.8 -28.9 20.7 119 120 A E H X S+ 0 0 6 -4,-2.8 4,-2.6 1,-0.2 5,-0.3 0.938 113.1 39.5 -51.1 -50.1 20.7 -31.8 18.2 120 121 A S H X S+ 0 0 13 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.903 113.0 55.9 -67.1 -43.5 23.6 -30.2 16.3 121 122 A F H < S+ 0 0 38 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.908 120.2 29.8 -54.9 -45.8 25.4 -29.1 19.5 122 123 A V H < S+ 0 0 11 -4,-3.0 -2,-0.2 1,-0.1 -1,-0.2 0.861 129.5 33.7 -84.9 -38.2 25.4 -32.7 20.8 123 124 A Q H >< S- 0 0 0 -4,-2.6 3,-2.0 -5,-0.4 2,-0.2 0.591 77.2-161.6-100.0 -13.8 25.6 -34.8 17.7 124 125 A G T 3< S- 0 0 32 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.1 -0.495 76.4 -21.4 61.6-129.6 27.6 -32.9 15.2 125 126 A D T 3 S+ 0 0 63 -2,-0.2 2,-0.4 2,-0.0 -1,-0.3 0.501 107.7 118.0 -87.9 -4.1 26.8 -34.4 11.8 126 127 A L < + 0 0 28 -3,-2.0 -3,-0.0 -6,-0.1 3,-0.0 -0.490 30.6 153.7 -72.8 120.5 25.6 -37.7 13.2 127 128 A R - 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