==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 29-MAR-12 4EFE . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR Y.WEI,T.WANG,P.CHARIFSON,W.XU . 313 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16165.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 211 67.4 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 . 17 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 30.7 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 2 0 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 0 181 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.8 4.4 50.1 4.2 2 6 A L - 0 0 80 4,-0.0 2,-0.1 3,-0.0 0, 0.0 -0.776 360.0-136.0 -90.2 129.9 5.2 51.3 7.8 3 7 A T > - 0 0 84 -2,-0.5 4,-2.5 1,-0.1 5,-0.1 -0.343 19.8-115.0 -77.8 164.4 7.2 54.5 8.0 4 8 A L H > S+ 0 0 88 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.891 117.8 53.7 -64.4 -38.8 10.1 55.0 10.4 5 9 A T H > S+ 0 0 115 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.923 113.5 40.9 -62.6 -44.7 8.1 57.6 12.3 6 10 A A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.886 114.7 53.5 -71.4 -37.4 5.2 55.2 12.8 7 11 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.897 103.1 56.1 -62.4 -43.4 7.5 52.3 13.5 8 12 A T H X S+ 0 0 67 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.908 113.1 40.6 -59.2 -44.8 9.3 54.2 16.3 9 13 A T H X S+ 0 0 78 -4,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.902 114.9 51.0 -69.2 -43.5 6.1 54.9 18.2 10 14 A R H X S+ 0 0 61 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.875 104.3 58.0 -65.3 -37.7 4.6 51.5 17.6 11 15 A A H X S+ 0 0 0 -4,-2.7 4,-3.1 1,-0.2 -1,-0.2 0.915 105.8 49.2 -62.2 -42.2 7.7 49.7 18.8 12 16 A Q H X S+ 0 0 105 -4,-1.2 4,-2.6 2,-0.2 -1,-0.2 0.921 110.2 51.4 -62.0 -42.4 7.5 51.4 22.2 13 17 A E H X S+ 0 0 95 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.936 113.4 45.2 -57.8 -45.6 3.8 50.4 22.4 14 18 A L H X S+ 0 0 0 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.932 111.1 51.9 -66.7 -46.3 4.7 46.8 21.7 15 19 A R H X S+ 0 0 34 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.935 112.5 46.6 -53.6 -49.0 7.7 46.7 24.1 16 20 A K H X S+ 0 0 142 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.910 116.3 43.1 -61.3 -45.1 5.5 48.0 26.9 17 21 A Q H X S+ 0 0 66 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.898 117.1 46.2 -71.2 -40.9 2.6 45.6 26.2 18 22 A L H X S+ 0 0 0 -4,-3.2 4,-1.9 2,-0.2 -2,-0.2 0.868 111.9 51.0 -69.8 -38.0 4.9 42.6 25.7 19 23 A N H X S+ 0 0 45 -4,-2.7 4,-2.8 -5,-0.3 -2,-0.2 0.889 108.8 51.7 -68.6 -37.6 7.0 43.4 28.8 20 24 A Q H X S+ 0 0 86 -4,-1.9 4,-2.5 -5,-0.2 -2,-0.2 0.943 110.8 47.3 -61.1 -47.7 3.8 43.7 30.9 21 25 A Y H X S+ 0 0 43 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.877 112.7 51.3 -60.3 -34.5 2.7 40.3 29.6 22 26 A S H X>S+ 0 0 8 -4,-1.9 4,-3.3 2,-0.2 5,-0.6 0.883 106.3 52.9 -72.8 -38.4 6.2 39.0 30.3 23 27 A H H X>S+ 0 0 54 -4,-2.8 5,-2.0 2,-0.2 4,-2.0 0.957 112.4 45.8 -56.6 -50.7 6.1 40.4 33.9 24 28 A E H <5S+ 0 0 27 -4,-2.5 6,-2.9 3,-0.2 -2,-0.2 0.922 121.0 38.1 -57.8 -45.8 2.8 38.5 34.5 25 29 A Y H <5S+ 0 0 93 -4,-2.4 -2,-0.2 4,-0.2 -1,-0.2 0.914 128.0 28.2 -77.3 -44.6 4.0 35.3 32.9 26 30 A Y H <5S+ 0 0 71 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.756 132.0 28.8 -94.3 -27.5 7.7 35.1 34.1 27 31 A V T <> - 0 0 139 -2,-0.2 3,-1.8 1,-0.1 4,-1.2 -0.421 39.1-112.0 -65.7 145.4 -3.3 33.4 25.7 35 39 A D H 3> S+ 0 0 88 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.801 116.3 60.1 -52.4 -34.7 0.2 32.7 24.2 36 40 A Y H 3> S+ 0 0 161 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.804 99.6 57.3 -69.0 -27.7 -1.0 33.4 20.7 37 41 A V H <> S+ 0 0 27 -3,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.937 112.5 40.8 -61.0 -46.9 -1.9 37.0 21.8 38 42 A Y H X S+ 0 0 49 -4,-1.2 4,-2.8 1,-0.2 -2,-0.2 0.929 114.2 52.2 -67.2 -45.2 1.7 37.4 22.9 39 43 A D H X S+ 0 0 92 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.871 107.9 51.1 -62.5 -40.2 3.2 35.6 19.9 40 44 A R H X S+ 0 0 158 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.910 114.2 43.4 -65.0 -43.4 1.2 37.8 17.4 41 45 A L H X S+ 0 0 5 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.904 112.4 53.6 -68.5 -40.2 2.4 41.0 19.1 42 46 A Y H X S+ 0 0 58 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.904 108.1 49.8 -62.6 -41.7 5.9 39.7 19.4 43 47 A K H X S+ 0 0 128 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.887 107.3 54.5 -65.5 -37.8 6.1 38.9 15.7 44 48 A E H X S+ 0 0 56 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.922 110.7 47.2 -60.5 -40.6 4.8 42.4 14.8 45 49 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.917 110.1 50.9 -68.0 -43.7 7.7 43.7 16.9 46 50 A V H X S+ 0 0 46 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.903 108.5 53.4 -58.1 -40.9 10.3 41.5 15.3 47 51 A D H X S+ 0 0 83 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.922 110.8 46.3 -60.7 -43.8 9.0 42.6 11.9 48 52 A I H X S+ 0 0 8 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.909 114.8 45.8 -65.1 -42.6 9.5 46.2 12.9 49 53 A E H < S+ 0 0 9 -4,-2.6 7,-0.2 2,-0.2 -2,-0.2 0.833 111.1 53.3 -72.6 -31.3 13.0 45.6 14.4 50 54 A T H < S+ 0 0 103 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.927 115.1 40.8 -65.5 -43.5 14.0 43.6 11.3 51 55 A E H < S+ 0 0 128 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.871 131.6 25.5 -75.1 -38.8 13.0 46.4 9.0 52 56 A F >< + 0 0 44 -4,-2.8 3,-2.5 -5,-0.2 -1,-0.3 -0.728 67.9 177.2-125.6 82.5 14.4 49.2 11.3 53 57 A P G > S+ 0 0 87 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.733 76.2 72.2 -58.8 -21.8 17.2 47.6 13.3 54 58 A D G 3 S+ 0 0 148 1,-0.3 -5,-0.1 -3,-0.1 -3,-0.0 0.683 87.6 65.1 -67.5 -16.0 17.9 51.0 14.8 55 59 A L G < S+ 0 0 16 -3,-2.5 -1,-0.3 -7,-0.2 -6,-0.1 0.610 73.9 112.5 -82.7 -13.8 14.7 50.6 16.8 56 60 A I < - 0 0 65 -3,-1.5 -45,-0.0 -4,-0.3 0, 0.0 -0.391 48.1-174.8 -59.7 131.9 16.0 47.6 18.8 57 61 A T > - 0 0 35 -2,-0.1 3,-1.9 1,-0.0 6,-0.2 -0.921 38.2-111.0-128.0 157.6 16.4 48.6 22.4 58 62 A P T 3 S+ 0 0 82 0, 0.0 5,-0.0 0, 0.0 -2,-0.0 0.746 117.5 51.5 -58.2 -24.5 17.9 46.7 25.5 59 63 A D T 3 S+ 0 0 18 99,-0.1 99,-0.1 3,-0.0 100,-0.1 0.395 80.8 115.6 -96.1 6.1 14.5 46.4 27.0 60 64 A S S X S- 0 0 3 -3,-1.9 3,-1.8 1,-0.1 4,-0.1 -0.575 70.4-132.3 -72.5 134.5 12.9 44.9 23.9 61 65 A P G > S+ 0 0 5 0, 0.0 3,-1.2 0, 0.0 4,-0.2 0.651 100.3 72.5 -62.7 -16.1 11.7 41.3 24.6 62 66 A T G > S+ 0 0 12 1,-0.2 3,-0.9 2,-0.1 4,-0.1 0.706 85.1 68.2 -72.7 -16.1 13.3 40.1 21.4 63 67 A Q G X S+ 0 0 79 -3,-1.8 3,-1.7 1,-0.2 -1,-0.2 0.546 74.5 87.3 -79.6 -6.0 16.7 40.5 23.1 64 68 A R G < S+ 0 0 19 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.752 77.1 65.6 -66.3 -23.4 16.0 37.7 25.5 65 69 A V G < S- 0 0 73 -3,-0.9 -1,-0.3 1,-0.2 149,-0.2 0.567 99.0-149.6 -74.9 -7.8 17.4 35.2 23.0 66 70 A G < - 0 0 29 -3,-1.7 -1,-0.2 85,-0.1 145,-0.1 -0.191 27.7-172.5 71.6-165.6 20.8 36.8 23.5 67 71 A G + 0 0 52 1,-0.4 -1,-0.1 -3,-0.1 2,-0.1 0.108 43.9 112.4 163.2 -29.5 23.4 37.0 20.8 68 72 A K - 0 0 118 80,-0.1 142,-2.6 141,-0.1 2,-0.5 -0.389 45.6-159.6 -71.2 142.5 26.6 38.4 22.4 69 73 A V B -A 209 0A 94 140,-0.2 140,-0.2 141,-0.1 2,-0.2 -0.982 11.0-156.2-123.6 120.7 29.7 36.1 22.8 70 74 A L - 0 0 43 138,-2.3 3,-0.1 -2,-0.5 138,-0.1 -0.561 20.4-147.0 -93.9 157.5 32.2 37.2 25.4 71 75 A S S S- 0 0 131 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.673 81.7 -33.9 -87.6 -24.9 35.9 36.3 25.5 72 76 A G S S- 0 0 36 136,-0.1 2,-0.4 -3,-0.0 -1,-0.4 -0.958 71.0 -83.0-178.6 174.5 35.7 36.4 29.3 73 77 A F - 0 0 38 -2,-0.3 73,-0.1 -3,-0.1 2,-0.1 -0.830 35.4-130.4-100.1 134.3 34.0 38.0 32.3 74 78 A E - 0 0 141 -2,-0.4 71,-2.9 71,-0.4 2,-0.1 -0.400 38.3 -93.3 -69.0 153.7 35.2 41.3 33.8 75 79 A K E -B 144 0B 174 69,-0.2 69,-0.2 -2,-0.1 -1,-0.1 -0.428 36.3-152.2 -63.3 145.4 35.7 41.4 37.5 76 80 A A E -B 143 0B 0 67,-2.8 67,-2.7 -2,-0.1 -1,-0.1 -0.859 9.4-151.3-126.2 94.8 32.6 42.7 39.3 77 81 A P E -B 142 0B 64 0, 0.0 2,-0.5 0, 0.0 65,-0.3 -0.345 5.6-154.2 -63.6 144.0 33.3 44.4 42.6 78 82 A H - 0 0 6 63,-2.5 4,-0.1 1,-0.1 -2,-0.0 -0.859 12.4-179.7-114.6 91.7 30.8 44.4 45.5 79 83 A D S S+ 0 0 160 -2,-0.5 -1,-0.1 1,-0.2 63,-0.0 0.894 85.5 52.8 -59.4 -40.5 31.6 47.5 47.5 80 84 A I S S- 0 0 72 -3,-0.1 -1,-0.2 61,-0.0 147,-0.1 -0.882 110.1-125.1 -90.0 107.5 28.8 46.5 49.7 81 85 A P - 0 0 45 0, 0.0 2,-0.8 0, 0.0 60,-0.2 -0.092 5.7-131.9 -61.5 150.5 30.0 42.9 50.4 82 86 A M - 0 0 13 58,-2.7 60,-0.1 55,-0.2 39,-0.0 -0.883 32.8-162.2 -99.6 102.0 27.9 39.8 49.8 83 87 A Y - 0 0 89 -2,-0.8 220,-0.2 1,-0.1 2,-0.2 -0.147 7.8-131.9 -73.7 172.1 28.2 37.8 53.0 84 88 A S - 0 0 54 218,-2.2 2,-0.4 0, 0.0 -1,-0.1 -0.555 28.4 -93.9-112.9-171.4 27.5 34.1 53.5 85 89 A L - 0 0 56 -2,-0.2 2,-0.2 218,-0.2 223,-0.1 -0.827 17.6-126.2-113.2 141.8 25.5 32.4 56.2 86 90 A N - 0 0 61 218,-0.4 223,-3.2 -2,-0.4 2,-0.3 -0.528 39.3-132.4 -68.8 149.3 26.2 30.7 59.5 87 91 A D E -c 309 0C 68 221,-0.2 2,-0.3 -2,-0.2 223,-0.2 -0.831 24.0-175.0-114.1 146.3 24.8 27.2 59.6 88 92 A G E -c 310 0C 0 221,-2.8 223,-2.5 -2,-0.3 3,-0.1 -0.956 4.9-178.0-127.5 155.5 22.7 25.2 62.0 89 93 A F + 0 0 124 -2,-0.3 2,-0.3 221,-0.2 221,-0.1 0.403 61.6 52.3-132.3 -3.8 21.9 21.5 61.6 90 94 A S S > S- 0 0 35 1,-0.1 4,-1.8 0, 0.0 5,-0.2 -0.930 81.3-113.0-135.1 159.2 19.7 20.7 64.6 91 95 A K H > S+ 0 0 92 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.910 122.6 54.4 -49.4 -42.6 16.6 21.9 66.4 92 96 A E H > S+ 0 0 131 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.923 102.3 54.9 -60.4 -47.1 19.1 22.7 69.2 93 97 A D H > S+ 0 0 60 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.871 109.8 47.8 -54.7 -39.0 21.2 24.8 66.9 94 98 A I H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.875 112.3 47.2 -73.5 -37.9 18.2 26.9 65.9 95 99 A F H X S+ 0 0 64 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.854 110.8 52.6 -71.7 -34.4 17.1 27.4 69.5 96 100 A A H X S+ 0 0 37 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.866 106.9 53.6 -65.4 -36.3 20.6 28.3 70.5 97 101 A F H X S+ 0 0 4 -4,-1.6 4,-2.3 -5,-0.3 -2,-0.2 0.938 110.7 46.2 -62.3 -45.2 20.7 30.9 67.7 98 102 A D H X S+ 0 0 9 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.875 110.4 53.3 -65.5 -38.3 17.5 32.4 69.2 99 103 A E H X S+ 0 0 119 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.902 110.2 47.2 -64.8 -39.5 18.9 32.3 72.7 100 104 A R H X S+ 0 0 140 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.901 111.8 51.3 -68.2 -39.4 22.0 34.2 71.5 101 105 A V H X S+ 0 0 3 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.942 111.1 46.2 -63.1 -47.4 19.9 36.7 69.6 102 106 A R H X S+ 0 0 106 -4,-2.6 4,-3.4 1,-0.2 5,-0.3 0.907 109.7 55.3 -62.0 -41.0 17.6 37.4 72.6 103 107 A K H < S+ 0 0 183 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.914 113.9 41.5 -57.2 -41.2 20.7 37.7 74.9 104 108 A A H < S+ 0 0 57 -4,-1.9 -2,-0.2 1,-0.1 -1,-0.2 0.892 123.4 35.7 -76.2 -39.6 22.1 40.4 72.6 105 109 A I H < S- 0 0 20 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.821 97.0-133.4 -87.0 -34.1 18.9 42.3 71.9 106 110 A G S < S+ 0 0 65 -4,-3.4 -3,-0.1 -5,-0.3 -4,-0.1 0.609 73.3 53.9 94.0 12.5 17.3 42.0 75.3 107 111 A K S S- 0 0 118 -5,-0.3 -1,-0.3 -6,-0.2 -2,-0.2 -0.972 96.9 -67.5-161.8 168.5 13.8 40.9 74.2 108 112 A P - 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0 0 82 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.2 -0.619 60.8-100.7 -99.4 158.3 28.3 15.5 27.1 192 196 A D - 0 0 142 -2,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.582 42.6-124.9 -70.7 134.7 28.9 15.0 30.8 193 197 A I - 0 0 81 -2,-0.3 2,-0.3 1,-0.1 -10,-0.1 -0.351 23.0-104.7 -74.4 161.0 25.7 15.6 32.8 194 198 A F - 0 0 32 -15,-0.2 -1,-0.1 1,-0.1 6,-0.0 -0.716 22.0-134.4 -83.0 141.8 25.5 18.1 35.7 195 199 A A S S- 0 0 81 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.809 81.4 -9.1 -69.5 -30.8 25.5 16.5 39.1 196 200 A N S > S- 0 0 51 1,-0.0 4,-2.0 -17,-0.0 3,-0.3 -0.974 76.2 -95.2-159.1 164.9 22.6 18.7 40.3 197 201 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.821 119.7 60.4 -58.2 -32.2 20.6 21.8 39.3 198 202 A R H > S+ 0 0 97 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.955 108.6 43.4 -59.6 -46.9 22.9 24.0 41.4 199 203 A N H > S+ 0 0 66 -3,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.862 112.3 53.4 -67.5 -34.3 25.9 22.9 39.2 200 204 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.876 109.0 49.2 -67.2 -37.7 23.8 23.2 36.1 201 205 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.904 112.4 48.6 -65.7 -39.8 22.9 26.8 37.0 202 206 A A H X S+ 0 0 2 -4,-2.0 4,-0.8 1,-0.2 -2,-0.2 0.902 111.6 47.6 -69.8 -43.4 26.6 27.6 37.7 203 207 A G H < S+ 0 0 6 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.859 111.7 52.8 -63.7 -35.1 27.8 26.1 34.4 204 208 A S H >< S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -2,-0.2 0.903 108.4 47.8 -67.8 -43.1 25.1 28.0 32.6 205 209 A L H 3< S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.639 108.8 57.5 -73.5 -13.4 26.0 31.4 34.0 206 210 A R T 3< S+ 0 0 143 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.490 80.4 111.5 -93.4 -6.5 29.6 30.7 33.2 207 211 A Q < - 0 0 69 -3,-1.1 -58,-0.1 -4,-0.3 -137,-0.0 -0.439 57.2-154.3 -67.8 142.9 28.9 30.2 29.5 208 212 A L S S+ 0 0 58 -2,-0.1 -138,-2.3 1,-0.1 2,-0.8 0.691 76.9 78.1 -92.8 -22.1 30.4 32.9 27.3 209 213 A D B >> -A 69 0A 46 -140,-0.2 4,-1.4 1,-0.2 3,-1.2 -0.801 65.7-161.9 -89.9 108.2 27.8 32.5 24.5 210 214 A T H 3> S+ 0 0 3 -142,-2.6 4,-2.6 -2,-0.8 5,-0.2 0.773 85.3 67.7 -61.9 -26.0 24.7 34.3 25.6 211 215 A K H 34 S+ 0 0 114 -143,-0.4 4,-0.4 1,-0.2 -1,-0.3 0.831 102.4 46.0 -65.7 -31.6 22.6 32.5 23.0 212 216 A I H X4 S+ 0 0 61 -3,-1.2 3,-1.1 2,-0.2 4,-0.4 0.898 110.5 52.7 -75.5 -41.9 23.2 29.2 24.8 213 217 A V H >< S+ 0 0 3 -4,-1.4 3,-2.2 1,-0.3 5,-0.4 0.923 101.0 60.9 -58.0 -44.7 22.4 30.7 28.2 214 218 A A T 3< S+ 0 0 12 -4,-2.6 3,-0.5 1,-0.3 -1,-0.3 0.756 103.9 52.6 -54.8 -24.0 19.1 32.0 26.9 215 219 A K T < S+ 0 0 137 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.587 87.8 81.8 -88.3 -9.8 18.1 28.4 26.2 216 220 A R S < S- 0 0 18 -3,-2.2 -1,-0.2 -4,-0.4 -2,-0.1 0.419 89.8-131.1 -85.7 1.1 18.9 27.1 29.7 217 221 A N + 0 0 90 -3,-0.5 -39,-0.1 -4,-0.2 -3,-0.1 0.849 39.0 175.9 59.7 40.2 15.6 28.2 31.4 218 222 A L - 0 0 13 -5,-0.4 -64,-0.3 -44,-0.2 -63,-0.3 -0.404 6.1-171.4 -75.7 155.6 17.1 29.9 34.4 219 223 A N E -K 173 0D 24 -46,-2.8 -46,-2.5 -66,-0.1 2,-0.3 -0.860 6.6-139.5-140.9 175.5 15.0 31.7 37.0 220 224 A T E -K 172 0D 1 -2,-0.3 2,-0.3 -48,-0.2 -48,-0.2 -0.938 15.0-166.9-139.0 155.0 15.3 33.9 40.0 221 225 A F E -K 171 0D 5 -50,-2.1 -50,-2.9 -2,-0.3 2,-0.4 -0.955 22.4-152.8-134.5 127.7 14.1 34.8 43.5 222 226 A L E +K 170 0D 2 27,-3.0 29,-0.3 -2,-0.3 -52,-0.3 -0.829 22.4 164.8-102.2 139.3 15.2 38.1 44.9 223 227 A Y E + 0 0 58 -54,-2.4 2,-0.3 -2,-0.4 -53,-0.2 0.407 53.6 15.8-138.0 2.6 15.5 38.6 48.7 224 228 A T E -K 169 0D 40 -55,-1.9 -55,-3.4 15,-0.1 2,-0.4 -0.989 57.2-124.0-162.4 170.0 17.6 41.7 49.6 225 229 A V E -K 168 0D 9 -2,-0.3 -57,-0.3 -57,-0.3 3,-0.2 -0.976 6.7-153.3-120.9 143.2 19.1 45.0 48.5 226 230 A A E S+ 0 0 16 -59,-2.6 2,-0.5 -2,-0.4 -1,-0.2 0.965 92.0 21.5 -71.3 -55.0 22.8 45.9 48.8 227 231 A D E S-K 167 0D 87 -60,-0.6 -60,-0.7 1,-0.2 -1,-0.3 -0.967 70.5-168.6-120.9 119.6 22.1 49.6 49.0 228 232 A F > + 0 0 64 -2,-0.5 3,-0.8 -3,-0.2 -1,-0.2 0.972 33.8 133.5 -72.0 -85.3 18.7 50.8 50.1 229 233 A G T 3 S+ 0 0 61 1,-0.3 -1,-0.1 2,-0.1 -63,-0.1 -0.597 84.8 23.8 71.8-106.5 18.2 54.5 49.5 230 234 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.694 101.5 105.4 -68.1 -19.3 14.8 54.9 47.8 231 235 A M < - 0 0 12 -3,-0.8 -2,-0.1 1,-0.1 8,-0.1 -0.384 53.5-166.2 -61.4 137.8 13.7 51.6 49.3 232 236 A K + 0 0 171 6,-0.1 -1,-0.1 -2,-0.1 7,-0.1 0.497 42.7 121.5-109.2 -6.5 11.3 52.2 52.2 233 237 A A - 0 0 12 1,-0.1 3,-0.1 5,-0.1 -2,-0.0 -0.236 34.0-177.5 -59.3 145.4 11.2 48.7 53.9 234 238 A K S S+ 0 0 145 1,-0.2 57,-2.6 57,-0.0 58,-0.5 0.394 70.8 44.0-121.4 -6.1 12.2 48.6 57.6 235 239 A T B > S-L 290 0E 10 55,-0.2 4,-2.6 56,-0.1 55,-0.2 -0.960 85.1-116.2-134.7 156.2 11.9 44.9 58.0 236 240 A Q H > S+ 0 0 3 53,-2.1 4,-2.3 -2,-0.3 5,-0.2 0.901 117.7 54.1 -55.4 -44.1 12.9 41.9 55.8 237 241 A F H > S+ 0 0 65 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.890 110.6 46.8 -61.4 -39.3 9.3 40.9 55.4 238 242 A E H > S+ 0 0 89 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.892 108.5 56.1 -65.0 -40.2 8.6 44.5 54.1 239 243 A A H X S+ 0 0 3 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.870 105.7 50.9 -61.4 -37.6 11.7 44.2 51.9 240 244 A L H X S+ 0 0 5 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.907 112.4 46.0 -68.5 -41.5 10.3 41.1 50.3 241 245 A E H X S+ 0 0 108 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.921 113.1 50.1 -62.7 -43.6 7.0 42.9 49.6 242 246 A E H X S+ 0 0 34 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.886 107.6 53.5 -66.7 -38.9 8.8 45.9 48.3 243 247 A L H <>S+ 0 0 0 -4,-2.4 5,-2.4 2,-0.2 4,-0.5 0.914 111.6 45.6 -59.6 -45.5 11.0 43.9 46.0 244 248 A S H ><5S+ 0 0 49 -4,-1.9 3,-1.4 3,-0.2 -2,-0.2 0.937 110.3 56.0 -58.4 -47.5 7.8 42.3 44.5 245 249 A A H 3<5S+ 0 0 80 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.871 106.0 48.5 -57.8 -40.5 6.2 45.7 44.3 246 250 A I T 3<5S- 0 0 27 -4,-2.2 -85,-0.4 -5,-0.1 -84,-0.3 0.505 131.1 -88.0 -86.7 -1.1 9.0 47.3 42.2 247 251 A G T < 5S+ 0 0 14 -3,-1.4 2,-0.3 -4,-0.5 -3,-0.2 0.701 80.2 128.5 113.5 24.5 8.9 44.3 39.8 248 252 A F < - 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