==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 05-DEC-11 3UXM . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR J.Y.CHOI,M.S.PLUMMER,J.STARR,C.R.DESBONNET,H.H.SOUTTER,J.CHA . 804 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34787.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 622 77.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 11.4 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 . 47 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 365 45.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 36 4.5 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 5 4 1 0 0 8 4 2 0 1 0 5 6 0 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 3 A G 0 0 54 0, 0.0 2,-0.4 0, 0.0 85,-0.3 0.000 360.0 360.0 360.0-162.0 -10.2 -14.0 27.2 2 4 A L E -a 86 0A 4 83,-1.8 85,-2.8 78,-0.1 2,-0.8 -0.998 360.0-146.3-140.8 135.0 -9.8 -10.4 26.2 3 5 A F E +a 87 0A 0 -2,-0.4 122,-2.7 83,-0.2 123,-1.5 -0.872 26.4 173.5-103.6 102.9 -7.2 -8.7 24.1 4 6 A V E -ab 88 126A 0 83,-2.5 85,-2.9 -2,-0.8 2,-0.3 -0.949 9.2-168.1-113.4 129.9 -6.7 -5.1 25.3 5 7 A T E -ab 89 127A 0 121,-2.1 123,-2.7 -2,-0.5 2,-0.5 -0.836 10.0-148.7-117.6 152.5 -3.9 -2.9 24.0 6 8 A L E +ab 90 128A 14 83,-2.0 85,-2.1 -2,-0.3 2,-0.3 -0.984 28.0 161.7-120.3 129.9 -2.7 0.5 25.4 7 9 A E E + b 0 129A 7 121,-3.2 123,-3.2 -2,-0.5 83,-0.0 -0.828 3.7 128.1-134.0 169.4 -1.4 3.1 23.1 8 10 A G - 0 0 3 -2,-0.3 3,-0.2 121,-0.2 123,-0.2 -0.819 56.7 -38.2 165.2 179.7 -0.6 6.8 22.8 9 11 A P S S- 0 0 1 0, 0.0 121,-0.1 0, 0.0 146,-0.1 -0.078 85.9 -70.2 -44.1 151.3 1.8 9.5 21.9 10 12 A E 0 0 33 144,-0.1 130,-0.2 136,-0.1 148,-0.0 -0.291 360.0 360.0 -46.3 122.3 5.5 8.8 22.9 11 13 A G 0 0 57 129,-0.2 126,-0.2 -3,-0.2 127,-0.2 -0.279 360.0 360.0 103.9 360.0 5.6 9.0 26.7 12 ! 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 13 18 A T > 0 0 132 0, 0.0 4,-1.0 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -47.1 1.5 3.4 35.6 14 19 A N H > + 0 0 34 1,-0.2 4,-2.7 2,-0.2 3,-0.4 0.889 360.0 62.4 -65.5 -39.2 -2.2 3.3 34.5 15 20 A R H > S+ 0 0 57 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.859 100.1 50.9 -56.7 -42.9 -1.7 -0.3 33.4 16 21 A D H > S+ 0 0 96 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.839 110.3 50.0 -60.7 -38.3 -0.9 -1.6 36.9 17 22 A Y H X S+ 0 0 30 -4,-1.0 4,-2.2 -3,-0.4 3,-0.3 0.967 112.5 47.3 -67.1 -48.7 -4.0 0.1 38.3 18 23 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.909 110.6 51.8 -59.6 -43.6 -6.1 -1.5 35.5 19 24 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.855 108.9 50.0 -61.6 -37.9 -4.6 -5.0 36.1 20 25 A E H X S+ 0 0 76 -4,-1.5 4,-2.6 -3,-0.3 -1,-0.2 0.889 106.1 55.8 -75.1 -34.7 -5.3 -4.9 39.8 21 26 A R H X S+ 0 0 22 -4,-2.2 4,-0.7 1,-0.2 -2,-0.2 0.932 113.6 43.0 -56.5 -45.1 -8.9 -3.9 39.2 22 27 A L H ><>S+ 0 0 4 -4,-2.1 5,-2.1 -5,-0.2 3,-0.7 0.909 112.0 50.9 -63.9 -47.4 -9.2 -7.0 37.0 23 28 A R H ><5S+ 0 0 95 -4,-2.6 3,-1.9 1,-0.2 438,-0.3 0.904 106.5 56.3 -60.0 -40.9 -7.3 -9.3 39.4 24 29 A E H 3<5S+ 0 0 25 -4,-2.6 437,-1.2 1,-0.3 438,-0.5 0.777 102.6 56.7 -54.1 -32.6 -9.6 -8.2 42.3 25 30 A R T <<5S- 0 0 13 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.108 126.8-101.9 -97.1 17.5 -12.5 -9.3 40.2 26 31 A G T < 5S+ 0 0 38 -3,-1.9 2,-0.4 1,-0.2 -3,-0.2 0.703 76.9 139.1 74.3 23.9 -11.1 -12.7 39.9 27 32 A I < - 0 0 32 -5,-2.1 2,-0.4 -8,-0.1 -1,-0.2 -0.813 54.5-124.0-101.3 136.7 -9.7 -12.3 36.4 28 33 A E - 0 0 88 -2,-0.4 58,-3.1 56,-0.3 2,-0.4 -0.672 30.1-158.4 -72.1 131.0 -6.4 -13.6 35.2 29 34 A V E -c 86 0A 22 -2,-0.4 2,-0.6 56,-0.2 58,-0.2 -0.937 10.7-161.3-117.3 129.2 -4.3 -10.8 33.8 30 35 A Q E -c 87 0A 56 56,-3.5 58,-2.8 -2,-0.4 2,-0.4 -0.937 10.8-160.8-110.5 111.9 -1.4 -11.1 31.3 31 36 A L E +c 88 0A 55 -2,-0.6 2,-0.3 56,-0.2 58,-0.2 -0.760 27.2 142.6 -88.8 135.1 0.8 -8.0 31.2 32 37 A T E -c 89 0A 11 56,-1.9 58,-3.0 -2,-0.4 2,-0.3 -0.926 28.7-148.4-160.9 179.0 3.1 -7.7 28.2 33 38 A R E -c 90 0A 91 56,-0.3 58,-0.2 -2,-0.3 59,-0.1 -0.983 20.5 -93.3-155.8 156.5 4.5 -5.2 25.7 34 39 A E S S+ 0 0 4 56,-2.5 2,-0.1 -2,-0.3 3,-0.1 -0.950 100.0 29.5-133.0 153.6 5.7 -4.7 22.1 35 40 A P S S+ 0 0 13 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.723 132.3 25.9 -68.3 149.3 8.0 -4.8 20.5 36 41 A G + 0 0 1 -2,-0.1 6,-0.1 9,-0.1 36,-0.1 -0.941 44.1 134.7 136.3-169.8 9.0 -7.5 23.1 37 42 A G S S+ 0 0 23 -2,-0.3 -3,-0.1 1,-0.1 3,-0.1 0.231 77.9 53.2 97.8 -10.1 7.3 -9.9 25.5 38 43 A T S > S- 0 0 16 1,-0.1 4,-2.5 38,-0.0 5,-0.2 -0.945 94.2-103.8-139.5 164.1 9.5 -13.0 24.8 39 44 A P H > S+ 0 0 114 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.921 122.6 42.1 -56.6 -47.1 13.3 -13.4 24.9 40 45 A L H > S+ 0 0 87 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.936 114.5 51.0 -60.8 -47.7 13.6 -13.4 21.0 41 46 A A H > S+ 0 0 0 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.864 108.7 52.2 -61.0 -34.2 11.1 -10.5 20.7 42 47 A E H X S+ 0 0 55 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.849 105.3 55.4 -76.4 -28.9 13.1 -8.5 23.3 43 48 A R H X S+ 0 0 171 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.927 109.5 47.0 -63.0 -43.7 16.2 -9.1 21.2 44 49 A I H X S+ 0 0 19 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.955 108.2 56.2 -59.1 -48.1 14.3 -7.6 18.3 45 50 A R H X S+ 0 0 58 -4,-3.0 4,-2.1 1,-0.2 5,-0.2 0.902 104.8 52.0 -33.6 -59.0 13.2 -4.7 20.6 46 51 A E H X S+ 0 0 105 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.891 108.9 49.4 -63.9 -37.0 16.8 -3.9 21.4 47 52 A L H < S+ 0 0 89 -4,-1.6 -1,-0.2 1,-0.2 5,-0.2 0.853 113.1 48.8 -65.4 -38.3 17.8 -3.7 17.6 48 53 A L H < S+ 0 0 0 -4,-2.0 -2,-0.2 -3,-0.1 -1,-0.2 0.808 115.0 42.2 -64.9 -38.8 14.8 -1.4 16.9 49 54 A L H < S+ 0 0 29 -4,-2.1 96,-2.8 -5,-0.2 -2,-0.2 0.687 87.7 104.9 -89.9 -18.9 15.4 1.0 19.8 50 55 A A S < S- 0 0 33 -4,-1.5 2,-2.0 -5,-0.2 94,-0.1 -0.423 70.6-133.4 -70.1 133.9 19.2 1.4 19.5 51 56 A P - 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.467 43.4-173.2 -81.8 68.6 20.5 4.7 18.0 52 57 A S - 0 0 60 -2,-2.0 4,-0.1 -5,-0.2 -5,-0.0 -0.177 37.2-122.9 -81.1 154.2 22.9 2.8 15.9 53 58 A D S S+ 0 0 169 2,-0.1 -1,-0.1 1,-0.1 0, 0.0 0.839 102.7 68.3 -64.7 -36.4 25.5 4.3 13.6 54 59 A E S S- 0 0 156 1,-0.0 -2,-0.2 0, 0.0 2,-0.2 -0.789 93.7-127.9 -83.8 114.8 23.9 2.5 10.7 55 60 A P - 0 0 112 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.448 24.8-120.9 -63.4 130.8 20.5 4.1 10.0 56 61 A M - 0 0 37 -2,-0.2 5,-0.0 -4,-0.1 -8,-0.0 -0.573 25.2-117.4 -77.8 129.0 17.9 1.3 9.9 57 62 A A > - 0 0 59 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.364 22.4-121.7 -60.6 146.3 16.0 1.2 6.5 58 63 A A H > S+ 0 0 36 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.870 113.7 50.7 -57.5 -41.9 12.2 1.9 7.0 59 64 A D H > S+ 0 0 105 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.873 109.1 52.4 -66.0 -37.5 11.2 -1.4 5.5 60 65 A T H > S+ 0 0 68 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.916 109.0 49.9 -54.5 -48.5 13.6 -3.1 7.9 61 66 A E H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.919 111.9 47.3 -60.9 -43.7 12.0 -1.3 10.8 62 67 A L H X S+ 0 0 5 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.932 113.3 48.5 -64.8 -46.7 8.5 -2.3 9.7 63 68 A L H X S+ 0 0 96 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.881 111.0 49.5 -59.2 -42.1 9.5 -6.0 9.1 64 69 A L H X S+ 0 0 40 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.884 107.4 54.3 -68.4 -39.1 11.2 -6.3 12.5 65 70 A M H X S+ 0 0 12 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.949 114.0 42.9 -56.9 -47.4 8.2 -4.8 14.3 66 71 A F H X S+ 0 0 3 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.777 110.7 54.8 -67.7 -32.8 6.1 -7.5 12.7 67 72 A A H X S+ 0 0 46 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.897 110.5 45.8 -65.6 -45.6 8.7 -10.3 13.3 68 73 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.935 113.3 51.9 -60.0 -41.7 8.7 -9.5 17.0 69 74 A R H X S+ 0 0 4 -4,-2.0 4,-2.6 -5,-0.3 5,-0.2 0.923 107.1 52.5 -59.2 -52.1 4.8 -9.4 16.8 70 75 A A H X S+ 0 0 42 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.924 112.1 44.7 -45.0 -48.9 4.7 -12.8 15.2 71 76 A Q H X S+ 0 0 83 -4,-1.9 4,-2.8 1,-0.2 5,-0.2 0.903 114.8 48.3 -67.0 -40.2 6.9 -14.4 18.0 72 77 A H H X>S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-2.3 0.877 108.7 53.2 -71.4 -40.6 4.9 -12.6 20.8 73 78 A L H <>S+ 0 0 4 -4,-2.6 5,-2.7 3,-0.2 -1,-0.2 0.914 115.4 42.0 -59.3 -46.1 1.5 -13.7 19.3 74 79 A A H <5S+ 0 0 67 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.919 124.1 33.6 -65.6 -51.2 2.7 -17.3 19.3 75 80 A G H <5S+ 0 0 49 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.694 136.8 4.0 -82.4 -22.6 4.4 -17.4 22.6 76 81 A V T X5S+ 0 0 23 -4,-2.6 4,-2.2 -5,-0.2 -3,-0.2 0.666 120.1 48.5-133.2 -60.6 2.3 -15.1 24.7 77 82 A I H > S+ 0 0 49 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.911 111.9 48.6 -53.8 -44.8 -1.9 -18.8 24.7 80 85 A A H <>S+ 0 0 0 -4,-2.2 5,-2.5 1,-0.2 4,-0.4 0.958 111.8 47.3 -63.1 -49.4 -3.1 -16.2 27.2 81 86 A L H ><5S+ 0 0 33 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.875 109.4 58.1 -54.5 -34.4 -6.4 -15.5 25.3 82 87 A A H 3<5S+ 0 0 87 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.840 105.5 46.0 -74.4 -36.6 -6.8 -19.3 25.1 83 88 A R T 3<5S- 0 0 120 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.363 124.5-101.6 -88.2 7.7 -6.8 -19.9 28.8 84 89 A G T < 5 + 0 0 36 -3,-1.1 -56,-0.3 -4,-0.4 -3,-0.2 0.651 69.8 150.1 88.6 17.9 -9.2 -17.0 29.3 85 90 A A < - 0 0 0 -5,-2.5 -83,-1.8 -6,-0.2 2,-0.7 -0.416 50.0-122.8 -76.6 151.2 -6.8 -14.3 30.5 86 91 A V E -ac 2 29A 1 -58,-3.1 -56,-3.5 -85,-0.3 2,-0.5 -0.904 28.7-150.1 -85.7 118.3 -7.2 -10.5 29.9 87 92 A V E -ac 3 30A 0 -85,-2.8 -83,-2.5 -2,-0.7 2,-0.6 -0.829 10.8-167.6 -83.0 126.8 -4.0 -9.5 28.0 88 93 A L E -ac 4 31A 0 -58,-2.8 -56,-1.9 -2,-0.5 2,-0.6 -0.930 16.3-171.6-112.6 99.6 -3.0 -5.9 28.7 89 94 A C E -ac 5 32A 0 -85,-2.9 -83,-2.0 -2,-0.6 2,-1.0 -0.844 23.6-134.2-102.2 127.5 -0.4 -5.3 26.1 90 95 A D E S-ac 6 33A 71 -58,-3.0 -56,-2.5 -2,-0.6 -83,-0.1 -0.673 79.4 -17.2 -77.9 98.3 1.7 -2.1 26.0 91 96 A R + 0 0 46 -85,-2.1 2,-0.2 -2,-1.0 -84,-0.1 0.455 69.8 167.9 76.3 143.8 1.5 -1.1 22.3 92 97 A F >> - 0 0 1 -59,-0.1 3,-1.4 -87,-0.1 4,-0.9 -0.676 59.2 -32.6-161.0-151.1 0.5 -3.2 19.3 93 98 A T H 3> S+ 0 0 2 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.748 124.7 65.3 -67.2 -19.4 -0.3 -2.7 15.6 94 99 A D H 3> S+ 0 0 4 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.874 99.7 53.3 -62.1 -39.1 -1.9 0.7 16.1 95 100 A A H <>>S+ 0 0 11 -3,-1.4 4,-3.3 2,-0.2 5,-0.5 0.795 105.6 54.3 -61.2 -33.8 1.5 1.9 17.1 96 101 A T H X>S+ 0 0 0 -4,-0.9 5,-1.6 2,-0.2 4,-1.1 0.930 109.3 47.2 -66.0 -43.0 2.8 0.5 13.8 97 102 A Y H <>S+ 0 0 12 -4,-2.3 5,-2.5 3,-0.2 -2,-0.2 0.901 119.7 40.4 -62.6 -37.6 0.1 2.5 12.0 98 103 A A H <>S+ 0 0 0 -4,-2.1 5,-2.7 3,-0.2 -2,-0.2 0.941 126.6 28.9 -77.8 -52.0 1.1 5.6 14.1 99 104 A Y H <>S+ 0 0 14 -4,-3.3 5,-2.0 3,-0.2 6,-0.2 0.955 131.9 31.2 -75.4 -55.1 5.0 5.3 14.2 100 105 A Q T <> - 0 0 73 0, 0.0 4,-1.4 0, 0.0 3,-1.3 -0.382 23.3-133.6 -58.8 132.3 2.0 3.4 3.2 108 113 A E H 3> S+ 0 0 126 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.879 107.4 63.3 -48.5 -40.7 -0.9 2.4 5.4 109 114 A A H 3> S+ 0 0 74 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.831 98.3 51.4 -57.3 -33.6 -1.4 -0.4 2.8 110 115 A R H <> S+ 0 0 169 -3,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.902 112.4 46.7 -73.1 -38.2 2.0 -2.0 3.5 111 116 A I H X S+ 0 0 0 -4,-1.4 4,-2.9 1,-0.2 -2,-0.2 0.914 110.5 52.6 -66.1 -43.7 1.2 -2.1 7.2 112 117 A A H X S+ 0 0 25 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.878 107.4 51.9 -60.4 -39.1 -2.3 -3.5 6.6 113 118 A A H X S+ 0 0 60 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.912 113.3 43.8 -67.6 -40.6 -0.9 -6.4 4.4 114 119 A L H X S+ 0 0 33 -4,-1.7 4,-3.1 2,-0.2 5,-0.4 0.888 109.4 57.6 -66.4 -38.7 1.6 -7.4 7.2 115 120 A E H X S+ 0 0 5 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.948 111.8 41.5 -57.4 -49.9 -1.1 -7.0 9.9 116 121 A S H X S+ 0 0 10 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.889 114.6 51.4 -63.6 -43.3 -3.2 -9.6 8.1 117 122 A F H < S+ 0 0 167 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.946 120.4 33.7 -60.8 -48.3 -0.3 -11.9 7.2 118 123 A V H < S+ 0 0 30 -4,-3.1 -2,-0.2 1,-0.1 -1,-0.2 0.895 129.1 31.9 -77.2 -38.8 1.0 -12.0 10.8 119 124 A Q H >< S- 0 0 1 -4,-2.7 3,-2.2 -5,-0.4 2,-0.2 0.593 77.9-158.8-101.6 -13.6 -2.3 -11.8 12.8 120 125 A G T 3< S- 0 0 33 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.1 -0.531 77.5 -27.4 65.4-129.7 -4.9 -13.5 10.6 121 126 A D T 3 S+ 0 0 52 -2,-0.2 2,-0.4 2,-0.0 -1,-0.3 0.358 105.5 124.7 -94.4 3.2 -8.2 -12.2 12.0 122 127 A L < + 0 0 27 -3,-2.2 -3,-0.0 -6,-0.1 3,-0.0 -0.521 30.5 160.3 -68.3 116.2 -6.9 -11.5 15.5 123 128 A R - 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