==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 28-MAR-12 4EEQ . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR T.WANG,P.CHARIFSON,Y.WEI . 313 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16135.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 18.8 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 . 3 1.0 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 . 20 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 1 0 1 0 1 1 0 0 1 1 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 0 2 0 1 1 3 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 . 1 0 0 1 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 5 A P 0 0 182 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 166.2 4.1 51.3 3.9 2 6 A L - 0 0 82 4,-0.0 2,-0.1 3,-0.0 0, 0.0 -0.969 360.0-151.1-110.7 116.0 5.3 51.4 7.5 3 7 A T > - 0 0 76 -2,-0.6 4,-2.2 1,-0.1 5,-0.2 -0.343 25.8-112.1 -83.0 163.9 7.5 54.5 8.0 4 8 A L H > S+ 0 0 89 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.878 119.1 53.2 -60.4 -37.6 10.3 55.0 10.5 5 9 A T H > S+ 0 0 112 2,-0.2 4,-1.4 1,-0.2 3,-0.3 0.956 111.1 42.9 -61.5 -53.7 8.1 57.5 12.3 6 10 A A H > S+ 0 0 49 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.849 114.7 52.4 -61.2 -34.8 5.1 55.2 12.7 7 11 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.791 102.2 58.2 -75.7 -28.9 7.4 52.3 13.6 8 12 A T H X S+ 0 0 69 -4,-1.6 4,-1.4 -3,-0.3 -1,-0.2 0.932 112.7 39.3 -67.4 -45.9 9.2 54.2 16.4 9 13 A T H X S+ 0 0 77 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.947 116.5 49.6 -66.1 -51.6 5.9 54.9 18.3 10 14 A R H X S+ 0 0 66 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.869 106.0 57.9 -59.6 -39.1 4.4 51.4 17.6 11 15 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.920 106.1 47.6 -59.0 -47.2 7.6 49.7 18.8 12 16 A Q H X S+ 0 0 106 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.911 110.7 53.2 -60.0 -42.4 7.5 51.3 22.2 13 17 A E H X S+ 0 0 92 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.943 111.3 45.6 -56.1 -49.5 3.8 50.4 22.5 14 18 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.919 110.8 52.5 -61.4 -45.9 4.6 46.7 21.7 15 19 A R H X S+ 0 0 31 -4,-2.9 4,-2.6 1,-0.2 5,-0.3 0.919 111.2 48.1 -56.5 -43.8 7.5 46.7 24.1 16 20 A K H X S+ 0 0 149 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.916 115.8 41.9 -65.0 -45.0 5.3 48.0 26.9 17 21 A Q H X S+ 0 0 70 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.921 117.8 46.4 -70.4 -43.9 2.5 45.5 26.2 18 22 A L H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 -2,-0.2 0.895 111.4 50.1 -66.9 -42.7 4.8 42.5 25.7 19 23 A N H X S+ 0 0 45 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.857 109.7 52.8 -65.6 -32.7 7.0 43.2 28.8 20 24 A Q H X S+ 0 0 91 -4,-1.5 4,-1.9 -5,-0.3 -2,-0.2 0.904 111.6 45.2 -67.5 -40.0 3.8 43.5 30.8 21 25 A Y H X S+ 0 0 39 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.866 112.6 51.6 -66.6 -36.9 2.7 40.1 29.5 22 26 A S H X>S+ 0 0 9 -4,-2.6 4,-2.7 2,-0.2 5,-0.6 0.856 107.4 54.0 -69.8 -33.5 6.2 38.8 30.2 23 27 A H H X>S+ 0 0 48 -4,-2.3 4,-1.9 2,-0.2 5,-1.6 0.948 110.0 45.3 -61.2 -50.4 6.0 40.2 33.7 24 28 A E H <5S+ 0 0 29 -4,-1.9 6,-3.2 3,-0.2 -2,-0.2 0.882 120.4 40.6 -60.7 -40.1 2.7 38.3 34.5 25 29 A Y H <5S+ 0 0 94 -4,-1.9 -2,-0.2 4,-0.2 -1,-0.2 0.892 128.2 24.9 -81.4 -44.3 4.0 35.1 32.9 26 30 A Y H <5S+ 0 0 71 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.755 131.9 33.7 -95.4 -30.1 7.6 34.9 34.1 27 31 A V T <> - 0 0 141 -2,-0.3 3,-1.2 1,-0.1 4,-1.2 -0.292 38.8-113.0 -56.7 148.1 -3.2 33.2 25.7 35 39 A D H 3> S+ 0 0 86 1,-0.3 4,-2.8 2,-0.2 3,-0.3 0.866 114.4 62.2 -55.1 -39.9 0.2 32.5 24.2 36 40 A Y H 3> S+ 0 0 158 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.791 100.1 55.1 -62.7 -27.4 -1.0 33.2 20.7 37 41 A V H <> S+ 0 0 35 -3,-1.2 4,-1.6 2,-0.2 -1,-0.3 0.916 111.5 43.7 -68.7 -42.2 -1.9 36.7 21.7 38 42 A Y H X S+ 0 0 47 -4,-1.2 4,-2.9 -3,-0.3 -2,-0.2 0.920 112.8 51.5 -66.1 -44.6 1.7 37.2 22.9 39 43 A D H X S+ 0 0 93 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.843 107.6 52.9 -65.7 -36.0 3.3 35.6 19.8 40 44 A R H X S+ 0 0 176 -4,-1.7 4,-1.7 -5,-0.2 -1,-0.2 0.938 114.1 41.1 -64.6 -48.9 1.3 37.7 17.4 41 45 A L H X S+ 0 0 9 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.904 114.2 53.6 -65.3 -41.5 2.4 41.0 19.1 42 46 A Y H X S+ 0 0 56 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.919 107.7 50.7 -59.6 -45.3 5.9 39.6 19.4 43 47 A K H X S+ 0 0 137 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.878 107.8 52.9 -59.6 -40.1 6.0 38.8 15.7 44 48 A E H X S+ 0 0 60 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.935 110.2 48.2 -62.7 -44.7 4.9 42.3 14.9 45 49 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.918 109.3 52.7 -60.4 -45.2 7.7 43.7 17.0 46 50 A V H X S+ 0 0 47 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.890 108.4 51.4 -58.9 -40.0 10.2 41.4 15.3 47 51 A D H X S+ 0 0 88 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.926 111.2 47.1 -62.9 -44.6 9.1 42.6 11.9 48 52 A I H X S+ 0 0 5 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.890 113.7 47.6 -65.1 -38.8 9.5 46.3 12.9 49 53 A E H < S+ 0 0 10 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.794 110.7 52.4 -74.4 -27.4 12.9 45.6 14.4 50 54 A T H < S+ 0 0 104 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.916 115.4 40.1 -72.8 -43.1 14.0 43.7 11.3 51 55 A E H < S+ 0 0 139 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.916 131.8 26.6 -70.6 -44.3 13.0 46.5 9.0 52 56 A F >< + 0 0 38 -4,-2.8 3,-2.5 -5,-0.2 -1,-0.3 -0.692 68.5 176.0-122.2 78.3 14.3 49.3 11.3 53 57 A P G > S+ 0 0 85 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.698 74.7 71.1 -58.7 -20.8 17.1 47.7 13.4 54 58 A D G 3 S+ 0 0 139 1,-0.3 -5,-0.1 3,-0.0 -2,-0.0 0.662 86.8 67.6 -69.5 -13.8 17.9 51.1 15.1 55 59 A L G < S+ 0 0 14 -3,-2.5 2,-0.3 -7,-0.2 -1,-0.3 0.497 73.2 114.6 -83.7 -4.5 14.6 50.7 17.0 56 60 A I < - 0 0 69 -3,-1.5 -45,-0.0 -7,-0.2 3,-0.0 -0.514 47.2-173.9 -68.4 128.7 16.0 47.8 18.9 57 61 A T > - 0 0 32 -2,-0.3 3,-2.0 1,-0.1 6,-0.2 -0.903 36.6-115.1-125.0 154.7 16.3 48.6 22.6 58 62 A P T 3 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.780 115.9 52.7 -59.3 -26.8 17.8 46.8 25.6 59 63 A D T 3 S+ 0 0 17 99,-0.1 99,-0.1 3,-0.0 100,-0.1 0.310 81.7 116.4 -94.6 10.0 14.4 46.4 27.2 60 64 A S S X S- 0 0 3 -3,-2.0 3,-2.0 1,-0.1 4,-0.2 -0.638 70.0-132.1 -77.6 134.6 12.8 44.9 24.1 61 65 A P G > S+ 0 0 3 0, 0.0 3,-1.0 0, 0.0 4,-0.1 0.625 100.4 73.3 -62.6 -14.3 11.6 41.3 24.6 62 66 A T G > S+ 0 0 10 1,-0.2 3,-1.0 2,-0.1 4,-0.1 0.759 86.2 65.5 -69.1 -22.7 13.3 40.2 21.4 63 67 A Q G X S+ 0 0 78 -3,-2.0 3,-1.7 1,-0.2 -1,-0.2 0.525 74.7 88.1 -81.0 -5.7 16.7 40.5 23.1 64 68 A R G < S+ 0 0 18 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.693 77.1 67.3 -64.7 -19.3 15.9 37.6 25.6 65 69 A V G < S- 0 0 74 -3,-1.0 -1,-0.3 1,-0.2 149,-0.2 0.565 99.5-144.3 -81.4 -8.6 17.3 35.2 23.0 66 70 A G < - 0 0 28 -3,-1.7 -1,-0.2 85,-0.1 145,-0.1 -0.277 30.7-178.1 80.6-165.8 20.8 36.6 23.5 67 71 A G + 0 0 52 1,-0.5 144,-0.2 -3,-0.1 -1,-0.1 -0.025 43.6 105.9 161.5 -44.1 23.4 37.1 20.8 68 72 A K - 0 0 112 142,-0.1 142,-2.2 80,-0.1 -1,-0.5 -0.251 48.7-156.9 -63.7 148.6 26.6 38.5 22.3 69 73 A V B -A 209 0A 94 140,-0.2 140,-0.2 141,-0.1 2,-0.1 -0.959 12.0-153.6-129.1 114.9 29.7 36.3 22.8 70 74 A L - 0 0 46 138,-2.0 3,-0.1 -2,-0.4 138,-0.1 -0.386 19.3-143.4 -84.6 160.8 32.2 37.4 25.4 71 75 A S S S- 0 0 128 1,-0.4 2,-0.3 -2,-0.1 -1,-0.1 0.811 82.3 -36.8 -83.4 -39.8 35.9 36.7 25.6 72 76 A G S S- 0 0 38 136,-0.1 -1,-0.4 -3,-0.0 2,-0.4 -0.948 72.1 -80.8-165.6 179.2 35.7 36.4 29.4 73 77 A F - 0 0 41 -2,-0.3 2,-0.1 -3,-0.1 73,-0.1 -0.780 38.3-131.2 -94.6 140.1 33.9 38.0 32.3 74 78 A E - 0 0 150 71,-0.4 71,-2.8 -2,-0.4 2,-0.2 -0.460 37.7 -89.1 -78.3 160.2 35.1 41.3 33.8 75 79 A K E -B 144 0B 173 69,-0.2 69,-0.2 -2,-0.1 -1,-0.1 -0.497 36.3-156.5 -70.9 137.4 35.6 41.6 37.6 76 80 A A E -B 143 0B 0 67,-3.1 67,-2.9 -2,-0.2 2,-0.1 -0.855 9.7-155.8-118.4 94.3 32.5 42.7 39.4 77 81 A P E -B 142 0B 63 0, 0.0 2,-0.6 0, 0.0 65,-0.3 -0.389 5.9-150.9 -67.9 146.2 33.3 44.3 42.8 78 82 A H - 0 0 6 63,-2.8 4,-0.1 1,-0.1 -2,-0.0 -0.907 12.1-177.3-114.2 99.4 30.7 44.4 45.6 79 83 A D S S+ 0 0 157 -2,-0.6 -1,-0.1 1,-0.2 63,-0.0 0.852 88.0 51.8 -70.0 -33.0 31.5 47.5 47.7 80 84 A I S S- 0 0 76 -3,-0.1 -1,-0.2 61,-0.0 147,-0.1 -0.929 110.3-127.1 -91.8 109.0 28.7 46.3 49.9 81 85 A P - 0 0 41 0, 0.0 2,-0.8 0, 0.0 60,-0.2 -0.129 4.2-128.4 -63.2 153.1 30.0 42.8 50.4 82 86 A M - 0 0 15 58,-2.7 60,-0.1 55,-0.2 39,-0.0 -0.891 34.1-161.1 -99.6 102.6 27.8 39.7 49.7 83 87 A Y - 0 0 93 -2,-0.8 220,-0.2 1,-0.1 2,-0.2 -0.160 8.3-132.6 -74.1 170.1 28.2 37.7 52.9 84 88 A S - 0 0 52 218,-2.0 2,-0.4 0, 0.0 -1,-0.1 -0.457 29.0 -98.7-105.6-167.7 27.5 34.0 53.4 85 89 A L - 0 0 56 218,-0.2 2,-0.2 -2,-0.2 223,-0.1 -0.915 17.3-124.9-121.1 141.8 25.4 32.3 56.2 86 90 A N - 0 0 60 218,-0.4 223,-2.7 -2,-0.4 2,-0.3 -0.508 39.5-127.3 -72.6 150.9 26.2 30.6 59.4 87 91 A D E -c 309 0C 75 221,-0.2 2,-0.3 -2,-0.2 223,-0.2 -0.738 23.7-172.2-110.7 150.3 24.7 27.1 59.7 88 92 A G E +c 310 0C 0 221,-2.7 223,-2.8 -2,-0.3 3,-0.1 -0.974 5.3 177.7-130.4 153.2 22.5 25.1 62.0 89 93 A F + 0 0 129 -2,-0.3 2,-0.3 221,-0.2 -1,-0.1 0.491 62.0 49.3-131.4 -11.8 21.7 21.4 61.7 90 94 A S S > S- 0 0 31 1,-0.1 4,-1.4 0, 0.0 5,-0.1 -0.840 82.0-112.3-128.9 163.9 19.6 20.6 64.7 91 95 A K H > S+ 0 0 91 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.867 122.0 55.8 -60.2 -34.9 16.5 21.9 66.5 92 96 A E H > S+ 0 0 134 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.899 101.2 56.0 -64.0 -42.1 18.9 22.7 69.3 93 97 A D H > S+ 0 0 61 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.857 110.2 45.9 -58.5 -36.9 21.1 24.8 66.9 94 98 A I H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.908 112.9 47.2 -76.4 -42.3 18.2 27.0 66.0 95 99 A F H X S+ 0 0 62 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.860 111.4 53.3 -65.7 -33.7 16.9 27.5 69.5 96 100 A A H X S+ 0 0 33 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.857 107.0 51.7 -67.3 -35.3 20.5 28.3 70.5 97 101 A F H X S+ 0 0 5 -4,-1.4 4,-2.0 -5,-0.2 -2,-0.2 0.938 110.4 48.6 -64.7 -46.0 20.6 30.9 67.8 98 102 A D H X S+ 0 0 11 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.883 108.6 53.7 -60.9 -39.6 17.4 32.4 69.1 99 103 A E H X S+ 0 0 121 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.891 108.9 49.2 -63.6 -38.5 18.8 32.4 72.6 100 104 A R H X S+ 0 0 140 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.879 110.8 50.3 -66.4 -37.9 21.9 34.3 71.4 101 105 A V H X S+ 0 0 2 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.935 112.3 45.6 -67.9 -46.4 19.7 36.9 69.6 102 106 A R H X S+ 0 0 110 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.898 110.8 54.6 -63.5 -39.7 17.5 37.5 72.6 103 107 A K H < S+ 0 0 182 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.907 115.4 39.2 -58.8 -41.8 20.6 37.8 74.8 104 108 A A H < S+ 0 0 60 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.883 124.6 36.6 -77.8 -39.6 22.0 40.4 72.5 105 109 A I H < S- 0 0 21 -4,-3.0 -3,-0.2 2,-0.2 -2,-0.2 0.889 96.7-134.9 -82.7 -42.0 18.7 42.3 71.8 106 110 A G S < S+ 0 0 64 -4,-3.0 -3,-0.1 -5,-0.3 -4,-0.1 0.576 72.4 53.7 100.7 11.5 17.2 42.0 75.2 107 111 A K S S- 0 0 119 -5,-0.2 -1,-0.3 -6,-0.2 -2,-0.2 -0.974 97.5 -66.2-163.8 163.0 13.6 41.0 74.2 108 112 A P - 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0 0 80 -5,-3.4 -1,-0.2 -8,-0.1 2,-0.2 -0.727 60.5-102.8-106.5 153.0 28.3 15.3 27.1 192 196 A D - 0 0 142 -2,-0.3 2,-0.1 1,-0.1 3,-0.0 -0.548 45.0-125.0 -65.4 134.4 29.0 14.8 30.8 193 197 A I - 0 0 81 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 -0.380 23.1-101.8 -77.1 160.6 25.7 15.5 32.7 194 198 A F - 0 0 30 -15,-0.2 -1,-0.1 1,-0.1 -11,-0.0 -0.653 24.1-135.4 -79.4 143.7 25.5 18.1 35.5 195 199 A A S S- 0 0 82 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.795 80.5 -9.8 -73.4 -29.1 25.5 16.4 38.9 196 200 A N S > S- 0 0 53 1,-0.0 4,-2.0 -17,-0.0 3,-0.3 -0.970 77.0 -95.4-162.3 163.8 22.7 18.6 40.2 197 201 A P H > S+ 0 0 2 0, 0.0 4,-2.4 0, 0.0 -23,-0.2 0.767 119.3 60.4 -62.8 -26.0 20.7 21.7 39.2 198 202 A R H > S+ 0 0 90 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.959 109.3 43.1 -60.8 -50.1 23.0 24.0 41.2 199 203 A N H > S+ 0 0 66 -3,-0.3 4,-2.6 1,-0.2 5,-0.2 0.868 112.5 54.1 -63.2 -37.6 25.9 22.9 39.2 200 204 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.909 109.7 47.3 -63.6 -41.5 23.8 23.2 36.0 201 205 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.852 113.2 48.1 -68.5 -35.9 22.9 26.8 36.8 202 206 A A H X S+ 0 0 4 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.907 111.7 48.4 -74.0 -42.7 26.5 27.7 37.6 203 207 A G H < S+ 0 0 12 -4,-2.6 4,-0.4 1,-0.2 -2,-0.2 0.853 111.4 53.2 -63.2 -34.0 27.9 26.1 34.4 204 208 A S H >< S+ 0 0 0 -4,-1.8 3,-1.8 -5,-0.2 -2,-0.2 0.959 108.4 46.6 -63.6 -51.7 25.2 27.9 32.5 205 209 A L H 3< S+ 0 0 3 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.603 106.4 60.9 -72.4 -9.4 26.0 31.4 33.9 206 210 A R T 3< S+ 0 0 145 -4,-0.9 -1,-0.3 -3,-0.2 -2,-0.2 0.534 80.1 112.5 -88.1 -10.3 29.7 30.6 33.1 207 211 A Q < - 0 0 62 -3,-1.8 -58,-0.1 -4,-0.4 -137,-0.1 -0.397 56.0-157.7 -64.3 137.9 28.9 30.3 29.4 208 212 A L S S+ 0 0 55 1,-0.1 -138,-2.0 -2,-0.1 2,-0.9 0.760 76.5 76.5 -89.5 -28.1 30.4 33.0 27.3 209 213 A D B >> -A 69 0A 45 -140,-0.2 4,-1.1 1,-0.2 3,-1.1 -0.769 68.0-160.5 -85.8 108.5 27.9 32.6 24.4 210 214 A T H 3> S+ 0 0 3 -142,-2.2 4,-1.9 -2,-0.9 -1,-0.2 0.685 85.2 69.2 -63.7 -19.2 24.7 34.3 25.6 211 215 A K H 3> S+ 0 0 119 -143,-0.4 4,-0.5 1,-0.2 -1,-0.3 0.868 99.8 48.0 -69.5 -34.5 22.7 32.4 23.0 212 216 A I H X4 S+ 0 0 50 -3,-1.1 3,-1.0 1,-0.2 4,-0.4 0.914 109.5 52.7 -68.8 -42.8 23.3 29.1 24.8 213 217 A V H >< S+ 0 0 3 -4,-1.1 3,-2.0 1,-0.3 5,-0.3 0.883 101.1 59.6 -62.3 -41.0 22.4 30.6 28.2 214 218 A A H 3< S+ 0 0 10 -4,-1.9 3,-0.4 1,-0.3 -1,-0.3 0.731 104.7 52.4 -60.3 -22.9 19.0 31.9 26.9 215 219 A K T << S+ 0 0 139 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.575 89.7 82.7 -85.6 -9.8 18.2 28.3 26.1 216 220 A R S < S- 0 0 26 -3,-2.0 -1,-0.2 -4,-0.4 -2,-0.1 0.446 89.7-130.7 -84.8 -2.6 19.0 27.1 29.6 217 221 A N + 0 0 94 -3,-0.4 2,-0.2 -4,-0.2 -39,-0.1 0.957 39.6 173.8 56.3 60.9 15.7 27.9 31.3 218 222 A L - 0 0 18 -5,-0.3 -63,-0.3 -44,-0.1 -64,-0.3 -0.666 8.9-170.5 -96.4 156.0 17.0 29.8 34.4 219 223 A N E -K 173 0D 25 -46,-2.7 -46,-2.6 -2,-0.2 2,-0.3 -0.888 7.2-138.4-139.9 172.0 14.9 31.6 37.0 220 224 A T E -K 172 0D 0 -2,-0.3 2,-0.3 -48,-0.2 -48,-0.2 -0.920 13.0-166.9-134.1 154.1 15.3 33.9 40.0 221 225 A F E -K 171 0D 4 -50,-2.1 -50,-2.9 -2,-0.3 2,-0.4 -0.945 19.8-155.5-132.4 121.1 14.1 34.6 43.5 222 226 A L E +K 170 0D 2 27,-3.0 29,-0.3 -2,-0.3 -52,-0.3 -0.811 23.8 160.3 -97.5 137.0 15.1 38.0 44.9 223 227 A Y E + 0 0 59 -54,-2.4 2,-0.3 -2,-0.4 -53,-0.2 0.427 53.9 29.4-136.3 -2.4 15.3 38.4 48.7 224 228 A T E -K 169 0D 46 -55,-2.1 -55,-3.9 15,-0.1 2,-0.4 -0.998 54.1-137.6-153.8 159.6 17.5 41.4 49.6 225 229 A V E -K 168 0D 8 -2,-0.3 -57,-0.3 -57,-0.3 3,-0.2 -0.984 5.4-171.3-115.1 133.2 18.7 44.9 48.6 226 230 A A E S+ 0 0 19 -59,-1.9 2,-0.5 -2,-0.4 -58,-0.1 0.884 89.0 30.9 -81.4 -46.3 22.4 45.9 49.1 227 231 A D E S-K 167 0D 88 -60,-1.3 -60,-1.5 1,-0.1 -1,-0.3 -0.960 74.2-160.8-117.3 119.0 21.6 49.5 48.2 228 232 A F > - 0 0 65 -2,-0.5 3,-1.8 1,-0.2 -1,-0.1 0.775 13.8-178.3 -71.5 -33.3 18.1 50.7 49.1 229 233 A G T 3 S- 0 0 44 1,-0.3 -1,-0.2 -65,-0.1 -63,-0.1 -0.488 75.3 -22.4 64.3-135.7 17.7 53.7 46.9 230 234 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.628 102.6 134.9 -76.6 -12.8 14.3 55.3 47.6 231 235 A M < - 0 0 15 -3,-1.8 -3,-0.1 1,-0.1 8,-0.1 0.053 40.9-160.7 -49.0 147.9 13.0 51.9 49.0 232 236 A K + 0 0 146 6,-0.1 -1,-0.1 7,-0.0 7,-0.1 0.576 38.9 128.0-114.3 -16.4 11.0 52.1 52.2 233 237 A A - 0 0 9 5,-0.2 3,-0.1 1,-0.1 -5,-0.0 -0.066 29.4-176.0 -52.0 145.5 10.9 48.7 53.9 234 238 A K + 0 0 133 1,-0.1 57,-2.9 57,-0.0 58,-0.5 0.397 69.7 44.4-120.0 -6.2 12.0 48.6 57.6 235 239 A T B > S-L 290 0E 8 55,-0.3 4,-2.2 56,-0.1 55,-0.2 -0.942 84.8-114.8-137.4 158.3 11.7 44.8 58.0 236 240 A Q H > S+ 0 0 4 53,-2.2 4,-2.0 -2,-0.3 5,-0.1 0.863 118.4 53.6 -62.6 -37.3 12.8 41.8 55.9 237 241 A F H > S+ 0 0 65 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.921 110.2 48.2 -62.2 -43.4 9.2 40.8 55.3 238 242 A E H > S+ 0 0 88 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.868 107.3 56.0 -63.3 -37.8 8.5 44.4 54.1 239 243 A A H X S+ 0 0 2 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.903 105.5 51.5 -61.0 -41.6 11.6 44.2 51.8 240 244 A L H X S+ 0 0 5 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.888 111.5 46.8 -66.5 -41.2 10.2 41.0 50.2 241 245 A E H X S+ 0 0 110 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.929 113.9 48.1 -59.4 -48.3 6.8 42.8 49.5 242 246 A E H X S+ 0 0 33 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.874 107.4 56.1 -64.0 -37.6 8.6 45.9 48.2 243 247 A L H <>S+ 0 0 0 -4,-2.7 5,-2.4 1,-0.2 4,-0.4 0.891 109.7 45.6 -61.5 -41.2 10.8 43.7 46.0 244 248 A S H ><5S+ 0 0 54 -4,-1.6 3,-0.9 3,-0.2 -1,-0.2 0.881 109.7 57.7 -64.5 -38.2 7.7 42.2 44.4 245 249 A A H 3<5S+ 0 0 72 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.850 104.6 47.8 -66.3 -37.7 6.2 45.7 44.1 246 250 A I T 3<5S- 0 0 18 -4,-1.9 -85,-1.2 -5,-0.1 -84,-0.3 0.489 131.5 -85.4 -88.2 -1.6 9.0 47.2 42.0 247 251 A G T < 5S+ 0 0 5 -3,-0.9 -3,-0.2 -4,-0.4 2,-0.2 0.512 81.5 128.9 122.7 6.7 9.0 44.2 39.6 248 252 A F < - 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