==== 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 29-MAR-12 4EFB . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 SYNTHETIC: YES; . 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) . 16023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 71.6 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 . 1 0.3 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 . 22 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 31.0 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+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 2 0 1 1 0 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 0 188 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-133.2 3.7 50.0 4.5 2 6 A L - 0 0 71 4,-0.0 2,-0.2 3,-0.0 3,-0.0 -0.790 360.0-148.3 -93.5 131.7 5.2 51.1 7.9 3 7 A T > - 0 0 86 -2,-0.4 4,-3.4 1,-0.1 5,-0.2 -0.637 26.1-114.1 -92.4 154.9 7.2 54.3 8.1 4 8 A L H > S+ 0 0 89 1,-0.2 4,-2.2 -2,-0.2 5,-0.2 0.864 119.3 54.5 -53.0 -38.7 10.1 54.8 10.5 5 9 A T H > S+ 0 0 119 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.916 114.4 39.7 -63.6 -42.0 8.0 57.5 12.2 6 10 A A H > S+ 0 0 41 -3,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.882 114.9 52.4 -74.6 -38.8 5.2 55.1 12.7 7 11 A A H X S+ 0 0 0 -4,-3.4 4,-2.6 1,-0.2 -2,-0.2 0.830 101.9 59.2 -68.4 -34.3 7.4 52.1 13.6 8 12 A T H X S+ 0 0 67 -4,-2.2 4,-1.4 -5,-0.2 -1,-0.2 0.908 113.1 38.5 -62.6 -42.4 9.2 54.0 16.3 9 13 A T H X S+ 0 0 81 -4,-0.9 4,-1.7 2,-0.2 -2,-0.2 0.910 115.0 52.1 -73.2 -46.0 6.0 54.6 18.2 10 14 A R H X S+ 0 0 68 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.884 105.2 57.3 -61.3 -38.0 4.4 51.3 17.5 11 15 A A H >X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 3,-0.6 0.966 103.5 51.7 -58.7 -53.8 7.5 49.5 18.8 12 16 A Q H 3X S+ 0 0 102 -4,-1.4 4,-2.8 1,-0.3 5,-0.2 0.899 108.3 52.9 -47.6 -44.7 7.3 51.2 22.2 13 17 A E H 3X S+ 0 0 87 -4,-1.7 4,-2.6 1,-0.2 -1,-0.3 0.890 111.3 46.5 -60.8 -38.6 3.7 50.1 22.4 14 18 A L H S+ 0 0 56 -4,-1.9 4,-2.8 -5,-0.2 5,-1.4 0.964 111.0 43.7 -61.7 -52.8 6.1 40.0 33.6 24 28 A E H <5S+ 0 0 31 -4,-2.0 6,-2.2 1,-0.2 4,-0.4 0.903 120.2 42.6 -57.2 -43.2 2.8 38.2 34.5 25 29 A Y H <5S+ 0 0 99 -4,-2.7 -1,-0.2 4,-0.2 -2,-0.2 0.797 128.0 26.3 -80.0 -30.3 4.0 35.0 32.9 26 30 A Y H <5S+ 0 0 68 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.781 130.6 32.5-103.6 -34.4 7.5 34.9 34.2 27 31 A V T <5S+ 0 0 20 -4,-2.8 223,-0.3 -5,-0.5 -3,-0.2 0.767 130.8 30.4 -97.5 -31.8 7.5 36.9 37.4 28 32 A K S > - 0 0 129 -2,-0.2 3,-1.7 1,-0.1 4,-1.4 -0.363 39.9-112.8 -61.5 141.8 -3.2 33.1 25.6 35 39 A D H 3> S+ 0 0 95 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.850 115.7 57.8 -44.0 -43.1 0.3 32.3 24.2 36 40 A Y H 3> S+ 0 0 166 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.783 99.4 57.7 -71.0 -22.9 -0.8 33.0 20.7 37 41 A V H <> S+ 0 0 38 -3,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.937 110.5 45.2 -62.5 -45.9 -1.8 36.6 21.6 38 42 A Y H X S+ 0 0 49 -4,-1.4 4,-2.7 1,-0.2 -2,-0.2 0.941 112.7 49.4 -60.6 -49.6 1.8 37.1 22.8 39 43 A D H X S+ 0 0 90 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.853 106.7 55.8 -64.3 -37.6 3.4 35.5 19.8 40 44 A R H X S+ 0 0 184 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.954 114.6 38.6 -57.2 -53.0 1.3 37.5 17.3 41 45 A L H X S+ 0 0 13 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.854 114.1 55.0 -69.0 -38.0 2.5 40.8 18.8 42 46 A Y H X S+ 0 0 56 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.863 109.6 47.5 -62.9 -36.6 6.0 39.5 19.4 43 47 A K H X S+ 0 0 137 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.858 109.2 53.8 -75.0 -33.1 6.2 38.6 15.7 44 48 A E H X S+ 0 0 63 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.944 111.2 46.2 -62.1 -45.3 4.8 42.1 14.8 45 49 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.909 110.7 51.7 -64.7 -42.5 7.6 43.6 16.9 46 50 A V H X S+ 0 0 43 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.911 109.0 51.2 -60.3 -40.9 10.3 41.4 15.4 47 51 A D H X S+ 0 0 86 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.898 111.7 47.2 -63.7 -39.1 9.1 42.4 11.9 48 52 A I H X S+ 0 0 7 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.878 114.9 47.0 -67.8 -35.7 9.3 46.0 12.9 49 53 A E H < S+ 0 0 8 -4,-2.6 -2,-0.2 2,-0.2 7,-0.2 0.839 110.5 51.2 -76.0 -32.4 12.8 45.4 14.4 50 54 A T H < S+ 0 0 101 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.879 112.5 45.8 -72.6 -38.6 14.0 43.4 11.4 51 55 A E H < S+ 0 0 131 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.917 132.3 20.1 -68.7 -45.7 13.0 46.2 9.0 52 56 A F >< + 0 0 38 -4,-2.1 3,-2.4 -5,-0.2 -1,-0.3 -0.703 68.6 178.6-124.0 82.0 14.5 48.9 11.2 53 57 A P G > S+ 0 0 82 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.712 73.0 78.7 -56.2 -16.5 17.0 47.3 13.5 54 58 A D G 3 S+ 0 0 143 1,-0.3 -5,-0.1 -3,-0.1 -4,-0.1 0.641 82.4 63.0 -70.7 -14.6 17.7 50.8 14.9 55 59 A L G < S+ 0 0 20 -3,-2.4 -1,-0.3 -7,-0.2 2,-0.3 0.473 75.5 120.0 -87.1 -3.8 14.6 50.6 17.0 56 60 A I < - 0 0 63 -3,-1.8 -45,-0.0 -4,-0.2 0, 0.0 -0.473 43.0-176.8 -65.5 125.9 16.0 47.6 18.9 57 61 A T > - 0 0 36 -2,-0.3 3,-1.9 1,-0.1 6,-0.2 -0.888 38.3-114.8-125.3 155.0 16.3 48.5 22.6 58 62 A P T 3 S+ 0 0 75 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.745 115.3 55.1 -60.9 -23.7 17.7 46.5 25.6 59 63 A D T 3 S+ 0 0 17 99,-0.1 99,-0.1 98,-0.0 100,-0.1 0.281 83.0 113.3 -94.3 11.7 14.3 46.3 27.3 60 64 A S S X S- 0 0 2 -3,-1.9 3,-1.8 1,-0.1 4,-0.1 -0.688 70.7-133.0 -84.5 135.4 12.8 44.7 24.2 61 65 A P G > S+ 0 0 3 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.575 99.3 72.4 -62.7 -11.0 11.6 41.1 24.6 62 66 A T G > S+ 0 0 11 1,-0.2 3,-0.6 2,-0.1 -3,-0.0 0.650 88.3 63.2 -81.1 -12.9 13.3 40.0 21.4 63 67 A Q G X S+ 0 0 77 -3,-1.8 3,-1.6 1,-0.2 -1,-0.2 0.433 73.9 91.3 -88.2 -0.7 16.7 40.3 23.1 64 68 A R G < S+ 0 0 19 -3,-0.9 -1,-0.2 1,-0.3 -2,-0.1 0.578 78.9 66.0 -66.9 -6.1 15.9 37.6 25.6 65 69 A V G < S- 0 0 69 -3,-0.6 -1,-0.3 1,-0.2 149,-0.2 0.515 93.7-151.4 -97.0 -9.1 17.5 35.3 23.1 66 70 A G < + 0 0 31 -3,-1.6 -1,-0.2 85,-0.1 145,-0.1 -0.246 28.2 177.7 73.0-161.2 21.0 36.7 23.4 67 71 A G + 0 0 48 1,-0.5 144,-0.1 -4,-0.0 -1,-0.1 -0.046 43.5 112.3 150.9 -32.4 23.5 36.6 20.6 68 72 A K - 0 0 119 80,-0.1 142,-2.1 142,-0.1 -1,-0.5 -0.321 49.7-155.9 -64.4 145.8 26.5 38.4 22.1 69 73 A V B -A 209 0A 90 140,-0.2 140,-0.2 141,-0.1 2,-0.1 -0.979 7.8-153.2-130.4 120.6 29.6 36.3 22.7 70 74 A L - 0 0 46 138,-1.6 3,-0.1 -2,-0.4 138,-0.1 -0.476 18.8-145.3 -91.2 159.8 32.2 37.4 25.4 71 75 A S S S- 0 0 124 1,-0.4 2,-0.3 -2,-0.1 -1,-0.1 0.863 81.8 -34.4 -81.8 -44.5 35.9 36.7 25.6 72 76 A G S S- 0 0 33 136,-0.1 -1,-0.4 -3,-0.1 2,-0.4 -0.958 71.6 -82.2-164.8 173.7 35.7 36.6 29.4 73 77 A F - 0 0 40 -2,-0.3 2,-0.2 -3,-0.1 73,-0.1 -0.741 38.6-130.3 -92.6 135.6 33.9 38.1 32.3 74 78 A E - 0 0 142 71,-0.4 71,-3.1 -2,-0.4 2,-0.1 -0.502 35.4 -93.5 -77.1 150.1 35.0 41.4 33.8 75 79 A K E -B 144 0B 176 69,-0.2 69,-0.2 -2,-0.2 -1,-0.1 -0.392 35.5-158.8 -62.9 138.8 35.5 41.7 37.6 76 80 A A E -B 143 0B 1 67,-2.1 67,-2.4 60,-0.1 -1,-0.1 -0.818 8.8-157.3-123.4 90.4 32.4 43.0 39.4 77 81 A P E -B 142 0B 66 0, 0.0 2,-0.5 0, 0.0 65,-0.3 -0.212 8.0-142.6 -63.1 158.3 33.3 44.5 42.8 78 82 A H - 0 0 9 63,-2.0 4,-0.1 1,-0.2 -2,-0.0 -0.939 12.4-173.0-120.2 104.8 30.7 44.7 45.5 79 83 A D S S+ 0 0 159 -2,-0.5 -1,-0.2 1,-0.2 63,-0.0 0.939 92.7 45.7 -63.6 -43.7 31.2 48.0 47.5 80 84 A I S S- 0 0 67 -3,-0.1 -1,-0.2 61,-0.0 147,-0.0 -0.909 109.4-125.7 -90.9 116.2 28.6 46.5 49.8 81 85 A P - 0 0 35 0, 0.0 2,-0.9 0, 0.0 60,-0.2 -0.189 5.1-123.8 -65.4 152.9 29.9 42.9 50.2 82 86 A M - 0 0 12 58,-2.5 60,-0.1 55,-0.3 39,-0.0 -0.858 37.8-155.1 -95.3 101.7 27.8 39.8 49.5 83 87 A Y - 0 0 90 -2,-0.9 220,-0.2 1,-0.1 2,-0.1 -0.096 4.2-127.7 -72.2 170.0 28.0 37.9 52.8 84 88 A S - 0 0 51 218,-1.4 2,-0.4 0, 0.0 -1,-0.1 -0.380 25.6-103.2-102.6-172.0 27.7 34.2 53.5 85 89 A L - 0 0 55 218,-0.2 223,-0.1 -2,-0.1 220,-0.1 -0.973 19.6-127.5-123.6 128.7 25.4 32.4 56.0 86 90 A N - 0 0 66 -2,-0.4 223,-2.9 221,-0.4 2,-0.4 -0.332 36.6-124.2 -61.8 152.7 26.3 30.8 59.3 87 91 A D E -c 309 0C 68 221,-0.2 2,-0.3 223,-0.1 223,-0.2 -0.831 27.0-179.1-113.3 141.5 25.1 27.1 59.5 88 92 A G E +c 310 0C 0 221,-2.8 223,-2.3 -2,-0.4 3,-0.1 -0.955 7.5 174.2-130.3 156.1 22.9 25.2 61.8 89 93 A F + 0 0 117 -2,-0.3 2,-0.2 221,-0.2 -1,-0.1 0.520 60.7 46.3-136.1 -18.4 22.0 21.5 61.6 90 94 A S S > S- 0 0 35 1,-0.1 4,-1.6 0, 0.0 5,-0.1 -0.680 83.2-107.8-120.3 175.0 20.0 20.6 64.7 91 95 A K H > S+ 0 0 102 -2,-0.2 4,-3.1 2,-0.2 5,-0.3 0.870 125.4 55.1 -64.4 -37.2 17.1 21.9 66.7 92 96 A E H > S+ 0 0 133 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.923 104.0 53.2 -59.2 -46.0 19.9 22.8 69.2 93 97 A D H > S+ 0 0 59 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.881 114.4 41.6 -57.2 -41.4 21.7 24.8 66.5 94 98 A I H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.926 116.6 46.2 -75.3 -44.8 18.6 26.8 65.8 95 99 A F H X S+ 0 0 61 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.852 110.9 52.6 -69.4 -33.7 17.5 27.3 69.4 96 100 A A H X S+ 0 0 37 -4,-3.1 4,-2.3 -5,-0.3 -1,-0.2 0.902 107.5 54.1 -64.2 -39.4 21.0 28.3 70.5 97 101 A F H X S+ 0 0 6 -4,-1.3 4,-1.8 -5,-0.3 3,-0.3 0.965 109.6 46.3 -56.7 -53.5 20.9 30.8 67.6 98 102 A D H X S+ 0 0 8 -4,-2.3 4,-2.2 1,-0.2 5,-0.3 0.904 108.8 56.2 -56.1 -41.9 17.7 32.3 69.0 99 103 A E H X S+ 0 0 120 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.908 107.3 49.6 -58.9 -39.6 19.2 32.2 72.5 100 104 A R H X S+ 0 0 143 -4,-2.3 4,-1.9 -3,-0.3 -1,-0.2 0.865 109.1 51.7 -65.6 -37.7 22.1 34.4 71.2 101 105 A V H X S+ 0 0 2 -4,-1.8 4,-2.4 1,-0.2 5,-0.3 0.917 110.6 45.9 -71.0 -42.6 19.8 36.9 69.5 102 106 A R H X S+ 0 0 107 -4,-2.2 4,-2.8 3,-0.2 5,-0.4 0.824 110.4 56.7 -67.2 -31.3 17.7 37.5 72.6 103 107 A K H < S+ 0 0 182 -4,-1.6 -2,-0.2 -5,-0.3 -1,-0.2 0.936 114.9 35.3 -65.3 -46.0 20.8 37.8 74.7 104 108 A A H < S+ 0 0 61 -4,-1.9 -2,-0.2 1,-0.1 -1,-0.2 0.826 127.1 38.8 -78.9 -33.4 22.3 40.6 72.5 105 109 A I H < S- 0 0 19 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.843 97.8-138.7 -85.1 -37.4 19.0 42.2 71.8 106 110 A G < + 0 0 62 -4,-2.8 -3,-0.2 -5,-0.3 -4,-0.1 0.825 69.1 51.1 83.8 33.0 17.5 41.7 75.2 107 111 A K S S- 0 0 118 -5,-0.4 -1,-0.3 -6,-0.1 -2,-0.2 -0.963 98.2 -58.2-176.9 170.1 14.0 40.7 74.2 108 112 A P - 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0 0 2 -56,-0.3 106,-0.3 -2,-0.3 44,-0.2 -0.982 35.5-122.4-117.4 123.1 17.3 25.9 37.3 175 179 A P >> - 0 0 25 0, 0.0 4,-1.9 0, 0.0 3,-0.6 -0.305 31.2-106.1 -63.4 149.1 14.0 24.2 38.2 176 180 A K H 3> S+ 0 0 51 102,-3.1 4,-2.6 1,-0.2 5,-0.2 0.840 116.7 52.7 -42.3 -46.5 14.3 20.4 38.6 177 181 A Q H 3> S+ 0 0 140 101,-0.4 4,-2.6 1,-0.3 -1,-0.2 0.882 107.6 48.2 -70.0 -39.0 12.6 19.7 35.3 178 182 A S H <> S+ 0 0 23 -3,-0.6 4,-3.0 2,-0.2 -1,-0.3 0.850 110.1 57.6 -63.1 -32.6 14.8 21.9 33.1 179 183 A F H X S+ 0 0 30 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.985 108.0 43.6 -59.3 -57.6 17.6 20.1 34.9 180 184 A V H X S+ 0 0 77 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.929 115.2 49.8 -53.1 -49.5 16.4 16.7 33.8 181 185 A A H X S+ 0 0 54 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.934 110.1 49.2 -56.6 -51.6 15.8 18.0 30.3 182 186 A L H X S+ 0 0 12 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.888 109.4 52.9 -57.8 -41.3 19.2 19.6 30.0 183 187 A N H X S+ 0 0 20 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.874 109.1 48.7 -63.9 -39.1 20.9 16.4 31.2 184 188 A E H X S+ 0 0 97 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.914 110.2 51.5 -66.2 -41.2 19.1 14.3 28.6 185 189 A E H X S+ 0 0 98 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.913 111.6 48.6 -58.9 -41.0 20.1 16.8 25.9 186 190 A R H X>S+ 0 0 32 -4,-2.5 5,-2.2 2,-0.2 4,-0.5 0.870 108.3 52.3 -68.7 -37.9 23.7 16.5 27.2 187 191 A E H ><5S+ 0 0 111 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.951 108.7 51.8 -58.1 -48.1 23.5 12.7 27.2 188 192 A E H 3<5S+ 0 0 137 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.800 111.3 47.4 -59.5 -30.4 22.4 12.9 23.6 189 193 A N H 3<5S- 0 0 90 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.481 114.3-118.2 -89.7 -5.3 25.3 15.1 22.8 190 194 A G T <<5 + 0 0 68 -3,-1.5 2,-0.2 -4,-0.5 -3,-0.2 0.955 68.5 129.9 66.2 48.9 27.8 12.8 24.6 191 195 A Q < - 0 0 84 -5,-2.2 2,-0.3 1,-0.0 -1,-0.2 -0.751 67.3 -83.0-118.5 174.1 28.9 15.3 27.2 192 196 A D - 0 0 138 -2,-0.2 2,-0.1 1,-0.1 -5,-0.0 -0.591 47.4-127.9 -75.6 138.7 29.2 15.0 31.0 193 197 A I - 0 0 78 -2,-0.3 2,-0.5 1,-0.1 -1,-0.1 -0.315 25.3 -99.8 -77.0 167.3 25.9 15.6 32.8 194 198 A F - 0 0 32 -15,-0.2 -1,-0.1 1,-0.1 6,-0.1 -0.806 23.4-140.3 -88.3 133.2 25.5 18.1 35.6 195 199 A A S S- 0 0 80 -2,-0.5 -1,-0.1 1,-0.1 -2,-0.0 0.806 79.4 -3.9 -62.1 -31.4 25.6 16.4 39.0 196 200 A N S >> S- 0 0 51 1,-0.1 4,-1.8 -3,-0.0 3,-0.5 -0.982 77.2 -95.9-160.1 163.5 22.8 18.6 40.3 197 201 A P H 3> S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 -23,-0.2 0.803 119.0 54.4 -60.1 -31.9 20.7 21.7 39.4 198 202 A R H 3> S+ 0 0 90 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.887 108.0 50.7 -71.2 -34.2 22.9 24.2 41.1 199 203 A N H <> S+ 0 0 67 -3,-0.5 4,-1.9 2,-0.2 5,-0.2 0.870 111.1 48.7 -66.9 -36.6 25.9 22.9 39.1 200 204 A A H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.941 111.2 50.0 -65.1 -48.4 23.8 23.3 35.9 201 205 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.893 113.2 47.4 -53.5 -42.5 22.8 26.8 37.0 202 206 A A H < S+ 0 0 2 -4,-2.1 4,-0.2 2,-0.2 -1,-0.2 0.791 112.4 46.3 -76.8 -32.5 26.5 27.7 37.6 203 207 A G H >< S+ 0 0 13 -4,-1.9 3,-0.9 2,-0.2 4,-0.4 0.877 110.9 54.3 -75.6 -38.7 27.8 26.3 34.4 204 208 A S H >< S+ 0 0 0 -4,-2.7 3,-1.7 1,-0.2 -2,-0.2 0.951 107.6 49.3 -54.8 -51.3 25.1 28.0 32.4 205 209 A L T 3< S+ 0 0 1 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.548 109.0 54.1 -70.1 -7.6 25.9 31.4 33.9 206 210 A R T < S+ 0 0 144 -3,-0.9 2,-0.3 -4,-0.2 -1,-0.3 0.397 80.0 113.4-105.4 -0.2 29.6 30.8 33.1 207 211 A Q < - 0 0 65 -3,-1.7 6,-0.1 -4,-0.4 -58,-0.1 -0.585 56.7-155.0 -69.1 129.4 28.9 30.2 29.4 208 212 A L S S+ 0 0 54 -2,-0.3 -138,-1.6 -137,-0.1 2,-0.9 0.838 76.6 78.4 -79.6 -33.9 30.4 33.0 27.4 209 213 A D B >> -A 69 0A 44 -140,-0.2 4,-1.3 1,-0.2 3,-1.2 -0.674 67.8-160.7 -78.1 108.3 28.0 32.6 24.4 210 214 A T H 3> S+ 0 0 3 -142,-2.1 4,-2.0 -2,-0.9 -1,-0.2 0.688 84.9 68.8 -63.9 -18.4 24.8 34.3 25.6 211 215 A K H 3> S+ 0 0 118 -143,-0.4 4,-0.7 2,-0.2 -1,-0.3 0.815 100.8 46.2 -72.8 -30.3 22.8 32.4 23.0 212 216 A I H X4 S+ 0 0 54 -3,-1.2 3,-0.6 2,-0.2 4,-0.2 0.884 110.3 54.3 -73.7 -39.0 23.4 29.1 24.8 213 217 A V H >< S+ 0 0 3 -4,-1.3 3,-2.1 1,-0.2 4,-0.4 0.893 100.2 59.9 -61.9 -41.2 22.5 30.7 28.1 214 218 A A H >< S+ 0 0 11 -4,-2.0 3,-0.5 1,-0.3 -1,-0.2 0.847 104.5 51.4 -55.5 -35.0 19.2 31.9 26.7 215 219 A K T << S+ 0 0 143 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.481 88.7 86.4 -79.5 -4.6 18.2 28.3 26.0 216 220 A R T < S- 0 0 24 -3,-2.1 -1,-0.2 -4,-0.2 -2,-0.1 0.693 89.0-126.0 -84.4 -21.7 19.0 27.0 29.5 217 221 A N < + 0 0 85 -3,-0.5 2,-0.2 -4,-0.4 -39,-0.1 0.920 42.9 170.9 83.1 49.3 15.8 27.7 31.4 218 222 A L - 0 0 18 -5,-0.3 -64,-0.4 -66,-0.2 -63,-0.3 -0.552 10.4-174.3 -95.5 156.4 17.0 29.7 34.4 219 223 A N E -K 173 0D 25 -46,-2.7 -46,-3.0 -2,-0.2 2,-0.3 -0.945 9.9-138.1-145.8 164.2 14.9 31.6 37.0 220 224 A T E -K 172 0D 0 -2,-0.3 2,-0.4 -48,-0.2 -48,-0.2 -0.877 11.9-167.5-125.0 152.5 15.3 33.9 39.9 221 225 A F E -K 171 0D 8 -50,-1.8 -50,-2.6 -2,-0.3 2,-0.4 -0.969 20.2-153.4-127.1 128.4 14.1 34.6 43.4 222 226 A L E +K 170 0D 1 27,-3.2 29,-0.3 -2,-0.4 -52,-0.3 -0.844 27.3 155.8 -99.2 135.4 15.1 38.0 44.8 223 227 A Y E + 0 0 55 -54,-1.8 2,-0.4 -2,-0.4 -53,-0.2 0.546 52.0 52.6-136.5 -16.7 15.4 38.2 48.6 224 228 A T E -K 169 0D 39 -55,-2.4 -55,-2.9 15,-0.1 2,-0.6 -0.976 55.5-150.7-127.1 141.3 17.7 41.0 49.6 225 229 A V E +K 168 0D 10 -2,-0.4 -57,-0.3 -57,-0.2 3,-0.2 -0.937 15.4 179.1 -99.1 125.4 18.0 44.6 48.8 226 230 A A E S+ 0 0 17 -59,-2.1 2,-0.6 -2,-0.6 -58,-0.2 0.885 78.5 30.0 -89.7 -50.4 21.7 45.7 49.1 227 231 A D E S-K 167 0D 82 -60,-1.8 -60,-1.3 1,-0.1 -1,-0.3 -0.902 72.9-165.3-115.0 103.5 21.3 49.3 48.1 228 232 A F > + 0 0 66 -2,-0.6 3,-1.9 -3,-0.2 -1,-0.1 0.804 13.9 179.7 -59.6 -34.8 17.8 50.5 49.2 229 233 A G T 3 S- 0 0 39 1,-0.3 -1,-0.2 2,-0.1 -63,-0.1 -0.418 76.0 -18.9 57.4-143.3 17.7 53.7 47.1 230 234 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.436 106.5 136.2 -70.5 3.3 14.4 55.4 47.8 231 235 A M < - 0 0 17 -3,-1.9 -3,-0.1 1,-0.1 -2,-0.1 -0.140 41.1-162.5 -64.0 153.7 13.1 52.1 49.1 232 236 A K + 0 0 155 6,-0.1 -1,-0.1 -4,-0.0 7,-0.1 0.401 38.2 129.8-125.2 -5.1 11.1 52.0 52.3 233 237 A A - 0 0 7 1,-0.1 3,-0.1 5,-0.1 -5,-0.0 -0.282 27.5-178.2 -56.3 141.5 11.0 48.5 53.7 234 238 A K + 0 0 138 1,-0.1 57,-2.2 57,-0.0 58,-0.5 0.504 67.0 39.9-119.7 -13.6 11.9 48.5 57.3 235 239 A T B > S-L 290 0E 11 55,-0.2 4,-1.9 56,-0.1 55,-0.2 -0.860 86.2-113.1-128.2 166.7 11.7 44.7 58.0 236 240 A Q H > S+ 0 0 9 53,-1.6 4,-2.3 -2,-0.3 5,-0.2 0.957 117.8 52.0 -67.4 -49.2 12.8 41.8 55.9 237 241 A F H > S+ 0 0 57 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.914 110.8 49.9 -49.1 -46.2 9.2 40.6 55.3 238 242 A E H > S+ 0 0 93 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.873 107.4 54.6 -61.4 -37.8 8.4 44.1 54.2 239 243 A A H X S+ 0 0 0 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.894 103.4 55.0 -64.9 -39.5 11.4 44.0 51.9 240 244 A L H X S+ 0 0 6 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.853 110.2 46.0 -64.7 -35.1 10.2 40.8 50.2 241 245 A E H X S+ 0 0 109 -4,-1.5 4,-2.6 -5,-0.2 -1,-0.2 0.903 111.3 52.0 -69.9 -40.7 6.8 42.5 49.4 242 246 A E H X S+ 0 0 40 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.725 103.6 58.6 -73.3 -19.1 8.5 45.6 48.1 243 247 A L H <>S+ 0 0 0 -4,-1.5 5,-2.5 2,-0.2 4,-0.5 0.898 109.5 43.3 -73.1 -42.3 10.7 43.5 45.8 244 248 A S H ><5S+ 0 0 41 -4,-1.3 3,-1.5 3,-0.2 -2,-0.2 0.937 108.4 61.7 -59.9 -47.7 7.6 42.2 44.2 245 249 A A H 3<5S+ 0 0 68 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.891 107.4 41.1 -49.0 -48.9 6.2 45.6 44.1 246 250 A I T 3<5S- 0 0 14 -4,-1.6 -85,-1.2 -5,-0.1 -1,-0.3 0.493 132.3 -90.4 -87.3 -2.8 8.9 47.0 41.9 247 251 A G T < 5S+ 0 0 4 -3,-1.5 2,-0.3 -4,-0.5 -3,-0.2 0.755 75.9 131.0 113.7 29.7 8.8 43.9 39.8 248 252 A F < - 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