==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 19-MAY-04 1TA8 . COMPND 2 MOLECULE: DNA LIGASE, NAD-DEPENDENT; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR K.S.GAJIWALA,C.PINKO . 313 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16098.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 68.1 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 . 57 18.2 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 . 18 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 8.0 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 . 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 2 0 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 2 2 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 0 174 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 162.9 4.0 51.0 4.0 2 6 A L - 0 0 88 1,-0.1 2,-0.1 4,-0.1 0, 0.0 -0.482 360.0-140.7 -66.0 121.3 4.7 51.4 7.7 3 7 A T > - 0 0 80 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.335 19.6-113.2 -80.4 164.6 6.9 54.4 8.2 4 8 A L H > S+ 0 0 87 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.890 119.4 55.0 -63.2 -38.3 9.8 54.7 10.6 5 9 A T H > S+ 0 0 115 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.939 111.8 41.7 -60.1 -48.5 7.8 57.4 12.4 6 10 A A H > S+ 0 0 47 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.862 115.4 51.0 -67.9 -36.5 4.9 55.0 12.8 7 11 A A H X S+ 0 0 0 -4,-2.5 4,-3.3 2,-0.2 -2,-0.2 0.871 102.7 59.4 -69.1 -38.7 7.1 52.1 13.7 8 12 A T H X S+ 0 0 64 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.909 112.6 39.3 -55.7 -45.2 9.0 54.0 16.4 9 13 A T H X S+ 0 0 78 -4,-1.3 4,-1.7 2,-0.2 -2,-0.2 0.911 116.1 50.2 -71.5 -45.8 5.8 54.6 18.3 10 14 A R H X S+ 0 0 63 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.879 104.3 60.0 -62.1 -38.5 4.3 51.1 17.6 11 15 A A H X S+ 0 0 0 -4,-3.3 4,-2.4 1,-0.2 -1,-0.2 0.915 105.2 47.9 -57.7 -43.7 7.5 49.5 18.8 12 16 A Q H X S+ 0 0 107 -4,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.900 109.5 53.0 -64.6 -40.3 7.2 51.1 22.2 13 17 A E H X S+ 0 0 93 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.933 111.7 46.2 -58.9 -46.8 3.5 50.0 22.5 14 18 A L H X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 5,-0.3 0.908 110.4 52.3 -63.4 -44.8 4.5 46.4 21.7 15 19 A R H X S+ 0 0 32 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.930 112.0 46.5 -58.3 -45.9 7.4 46.4 24.2 16 20 A K H X S+ 0 0 146 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.937 116.8 42.8 -62.9 -47.2 5.2 47.6 27.0 17 21 A Q H X S+ 0 0 71 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.933 117.7 45.5 -66.0 -46.2 2.4 45.1 26.3 18 22 A L H X S+ 0 0 0 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.882 111.7 52.0 -66.1 -38.8 4.8 42.2 25.7 19 23 A N H X S+ 0 0 46 -4,-2.7 4,-2.1 -5,-0.3 -1,-0.2 0.863 108.3 51.9 -67.8 -32.5 6.9 43.0 28.8 20 24 A Q H X S+ 0 0 83 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.926 110.4 47.9 -67.9 -43.2 3.7 43.1 30.9 21 25 A Y H X S+ 0 0 39 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.883 112.2 50.0 -63.6 -37.5 2.7 39.7 29.6 22 26 A S H X>S+ 0 0 11 -4,-2.2 4,-3.2 2,-0.2 5,-0.8 0.866 107.4 54.0 -68.8 -35.6 6.2 38.4 30.3 23 27 A H H X>S+ 0 0 51 -4,-2.1 5,-2.1 3,-0.2 4,-1.3 0.931 112.6 43.9 -62.3 -44.5 6.0 39.8 33.8 24 28 A E H <5S+ 0 0 23 -4,-2.2 6,-3.2 3,-0.2 -2,-0.2 0.932 119.8 41.9 -65.2 -45.0 2.8 37.9 34.4 25 29 A Y H <5S+ 0 0 100 -4,-2.7 -2,-0.2 4,-0.2 -3,-0.2 0.929 130.3 20.9 -69.2 -49.0 4.1 34.7 32.8 26 30 A Y H <5S+ 0 0 68 -4,-3.2 -3,-0.2 128,-0.2 -2,-0.2 0.821 131.4 35.4 -92.8 -37.3 7.6 34.6 34.2 27 31 A V T <> - 0 0 138 -2,-0.2 3,-1.4 1,-0.1 4,-1.2 -0.369 39.3-110.3 -67.5 150.9 -3.2 32.8 25.8 35 39 A D H 3> S+ 0 0 89 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.853 115.5 62.4 -53.4 -38.4 0.3 32.2 24.3 36 40 A Y H 3> S+ 0 0 163 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.807 98.9 56.0 -60.3 -28.9 -0.9 32.9 20.8 37 41 A V H <> S+ 0 0 32 -3,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.948 112.0 42.0 -66.6 -48.0 -1.8 36.4 21.8 38 42 A Y H X S+ 0 0 47 -4,-1.2 4,-2.9 1,-0.2 -2,-0.2 0.943 113.6 52.8 -62.7 -48.2 1.8 37.0 23.0 39 43 A D H X S+ 0 0 94 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.855 107.9 51.1 -56.9 -40.0 3.2 35.2 20.0 40 44 A R H X S+ 0 0 160 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.936 114.3 42.2 -64.6 -47.5 1.3 37.4 17.5 41 45 A L H X S+ 0 0 6 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.874 112.9 54.8 -67.4 -37.1 2.4 40.6 19.1 42 46 A Y H X S+ 0 0 58 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.928 107.7 49.2 -62.0 -45.0 5.9 39.3 19.4 43 47 A K H X S+ 0 0 132 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.878 108.1 54.1 -62.7 -37.9 6.0 38.5 15.7 44 48 A E H X S+ 0 0 56 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.924 110.1 47.2 -62.1 -43.0 4.8 42.0 14.9 45 49 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.915 109.6 52.9 -64.5 -43.2 7.6 43.5 17.0 46 50 A V H X S+ 0 0 47 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.901 108.0 51.8 -59.4 -40.1 10.2 41.2 15.3 47 51 A D H X S+ 0 0 82 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.893 111.3 46.8 -64.5 -38.8 9.0 42.4 11.9 48 52 A I H X S+ 0 0 7 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.932 113.2 47.6 -68.1 -46.0 9.4 46.0 12.9 49 53 A E H < S+ 0 0 9 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.820 110.9 52.7 -64.7 -30.8 12.8 45.5 14.4 50 54 A T H < S+ 0 0 105 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.888 114.2 41.7 -71.1 -39.3 13.9 43.6 11.3 51 55 A E H < S+ 0 0 135 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.839 132.3 24.7 -75.2 -36.2 12.7 46.5 9.0 52 56 A F >< + 0 0 42 -4,-2.8 3,-2.3 -5,-0.2 -1,-0.3 -0.699 65.6 177.7-132.5 81.3 14.2 49.1 11.4 53 57 A P G > S+ 0 0 89 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.652 77.0 72.7 -57.9 -15.4 17.0 47.6 13.5 54 58 A D G 3 S+ 0 0 143 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.706 87.4 63.6 -73.0 -18.6 17.6 51.0 15.0 55 59 A L G < S+ 0 0 17 -3,-2.3 2,-0.4 -7,-0.2 -1,-0.2 0.442 74.6 113.5 -84.5 -1.2 14.4 50.6 17.0 56 60 A I < - 0 0 64 -3,-1.2 -45,-0.0 -7,-0.2 0, 0.0 -0.599 48.2-174.2 -73.3 129.2 15.8 47.6 18.9 57 61 A T > - 0 0 34 -2,-0.4 3,-2.2 1,-0.1 6,-0.2 -0.877 38.2-111.9-123.8 156.3 16.2 48.5 22.6 58 62 A P T 3 S+ 0 0 80 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.755 117.8 52.2 -59.7 -22.1 17.8 46.7 25.5 59 63 A D T 3 S+ 0 0 16 99,-0.1 99,-0.1 3,-0.0 100,-0.1 0.332 80.0 117.7 -96.8 10.7 14.3 46.2 27.1 60 64 A S X - 0 0 2 -3,-2.2 3,-2.0 1,-0.1 4,-0.2 -0.589 68.9-133.3 -75.2 134.8 12.7 44.7 23.9 61 65 A P G > S+ 0 0 3 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.690 101.4 72.4 -62.3 -15.3 11.6 41.1 24.6 62 66 A T G > S+ 0 0 11 1,-0.2 3,-0.8 2,-0.1 -3,-0.0 0.682 85.5 67.0 -73.1 -14.1 13.2 40.0 21.4 63 67 A Q G X S+ 0 0 80 -3,-2.0 3,-1.7 1,-0.2 -1,-0.2 0.530 74.0 88.2 -83.5 -5.0 16.6 40.5 23.1 64 68 A R G < S+ 0 0 24 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.702 75.8 68.6 -64.4 -20.6 16.0 37.6 25.5 65 69 A V G < S- 0 0 72 -3,-0.8 -1,-0.3 1,-0.2 149,-0.2 0.546 96.6-147.5 -77.9 -5.0 17.4 35.2 23.0 66 70 A G < - 0 0 28 -3,-1.7 -1,-0.2 85,-0.1 145,-0.1 -0.125 29.1-178.8 68.5-169.1 20.9 36.7 23.5 67 71 A G + 0 0 52 1,-0.5 -1,-0.1 -3,-0.1 144,-0.1 0.110 42.8 109.4 162.9 -30.8 23.5 36.9 20.7 68 72 A K - 0 0 115 80,-0.1 142,-2.2 141,-0.1 -1,-0.5 -0.383 48.1-158.3 -71.1 147.6 26.6 38.5 22.2 69 73 A V B -A 209 0A 92 140,-0.2 140,-0.2 141,-0.1 2,-0.2 -0.980 11.1-153.8-129.8 116.5 29.6 36.2 22.7 70 74 A L - 0 0 44 138,-2.3 3,-0.1 -2,-0.4 138,-0.1 -0.486 20.3-143.0 -91.3 162.2 32.2 37.4 25.3 71 75 A S S S- 0 0 131 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.689 82.0 -39.8 -89.4 -25.1 35.9 36.6 25.5 72 76 A G S S- 0 0 37 136,-0.1 -1,-0.4 -3,-0.0 2,-0.4 -0.941 72.3 -77.1 176.1 174.2 35.7 36.4 29.2 73 77 A F - 0 0 43 -2,-0.3 2,-0.1 -3,-0.1 73,-0.1 -0.773 37.2-131.0 -98.5 139.1 34.0 38.1 32.2 74 78 A E - 0 0 145 71,-0.5 71,-2.9 -2,-0.4 2,-0.1 -0.470 38.2 -91.5 -80.1 154.9 35.1 41.5 33.7 75 79 A K E -B 144 0B 179 69,-0.2 69,-0.2 -2,-0.1 -1,-0.1 -0.423 36.6-156.0 -66.6 142.3 35.6 41.7 37.4 76 80 A A E -B 143 0B 0 67,-2.5 67,-3.0 -2,-0.1 2,-0.1 -0.886 9.5-153.1-124.2 98.0 32.5 42.9 39.2 77 81 A P E -B 142 0B 62 0, 0.0 2,-0.6 0, 0.0 65,-0.3 -0.378 7.0-149.9 -72.3 150.2 33.3 44.6 42.6 78 82 A H - 0 0 6 63,-2.9 4,-0.1 1,-0.2 -2,-0.0 -0.862 13.6-179.1-117.7 90.8 30.8 44.6 45.4 79 83 A D S S+ 0 0 153 -2,-0.6 -1,-0.2 1,-0.2 63,-0.0 0.862 86.1 51.9 -58.3 -34.8 31.5 47.8 47.3 80 84 A I S S- 0 0 70 -3,-0.1 -1,-0.2 61,-0.0 147,-0.0 -0.913 109.1-123.7-100.9 105.3 28.7 46.6 49.6 81 85 A P - 0 0 45 0, 0.0 2,-0.8 0, 0.0 60,-0.2 -0.025 5.9-132.2 -51.7 150.5 29.9 43.1 50.4 82 86 A M - 0 0 12 58,-2.5 39,-0.0 55,-0.2 144,-0.0 -0.887 32.2-156.1-105.9 98.2 27.8 40.0 49.8 83 87 A Y - 0 0 95 -2,-0.8 220,-0.2 1,-0.1 2,-0.1 -0.240 6.6-130.6 -73.1 162.7 28.1 38.0 53.1 84 88 A S - 0 0 48 218,-2.1 2,-0.4 1,-0.0 -1,-0.1 -0.291 28.6-106.1 -97.1-171.9 27.6 34.3 53.5 85 89 A L - 0 0 47 218,-0.2 2,-0.2 -2,-0.1 223,-0.1 -0.948 18.3-119.9-124.5 144.3 25.4 32.7 56.2 86 90 A N - 0 0 63 221,-0.4 223,-2.8 218,-0.4 2,-0.3 -0.503 39.3-127.3 -73.3 148.8 26.2 30.9 59.4 87 91 A D E -c 309 0C 78 221,-0.2 2,-0.3 -2,-0.2 223,-0.2 -0.757 23.1-171.9-108.4 150.1 24.9 27.3 59.4 88 92 A G E +c 310 0C 0 221,-2.8 223,-2.9 -2,-0.3 3,-0.1 -0.959 7.7 177.7-131.6 149.5 22.7 25.3 61.8 89 93 A F + 0 0 125 -2,-0.3 2,-0.3 221,-0.2 -1,-0.1 0.500 61.0 44.0-131.0 -9.8 21.9 21.6 61.5 90 94 A S S > S- 0 0 31 1,-0.1 4,-1.9 0, 0.0 5,-0.2 -0.898 81.1-109.0-136.7 164.9 19.7 20.7 64.5 91 95 A K H > S+ 0 0 91 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.885 121.6 58.2 -57.5 -35.9 16.7 22.0 66.5 92 96 A E H > S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.924 102.8 49.7 -59.8 -48.6 19.3 22.7 69.2 93 97 A D H > S+ 0 0 61 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.883 111.8 50.2 -59.5 -39.1 21.4 25.0 66.9 94 98 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.931 113.1 43.1 -66.8 -47.0 18.2 26.9 65.9 95 99 A F H X S+ 0 0 62 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.825 113.0 54.3 -69.2 -28.3 17.1 27.5 69.5 96 100 A A H X S+ 0 0 35 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.896 106.2 52.1 -69.4 -39.8 20.6 28.3 70.5 97 101 A F H X S+ 0 0 5 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.931 109.9 49.1 -60.4 -45.0 20.7 31.0 67.7 98 102 A D H X S+ 0 0 8 -4,-2.1 4,-2.8 1,-0.2 5,-0.2 0.890 108.2 54.3 -62.3 -39.4 17.4 32.4 69.1 99 103 A E H X S+ 0 0 119 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.934 109.2 47.0 -61.1 -45.8 19.0 32.4 72.6 100 104 A R H X S+ 0 0 131 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.886 112.3 51.0 -63.7 -38.5 22.0 34.5 71.4 101 105 A V H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.933 112.6 44.9 -64.6 -47.1 19.7 36.9 69.6 102 106 A R H X S+ 0 0 107 -4,-2.8 4,-2.8 1,-0.2 5,-0.3 0.888 110.3 56.0 -65.2 -36.3 17.5 37.4 72.6 103 107 A K H < S+ 0 0 186 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.921 114.4 39.0 -61.7 -41.9 20.6 37.8 74.8 104 108 A A H < S+ 0 0 55 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.869 123.6 38.0 -76.8 -38.5 21.9 40.6 72.5 105 109 A I H < S- 0 0 19 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.837 94.9-135.6 -83.7 -35.5 18.6 42.4 71.9 106 110 A G S < S+ 0 0 66 -4,-2.8 -3,-0.1 -5,-0.3 -4,-0.1 0.664 73.2 55.3 89.4 17.3 16.9 42.0 75.3 107 111 A K S S- 0 0 120 -5,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 -0.967 95.6 -73.1-169.5 161.2 13.5 41.0 74.1 108 112 A P - 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0 0 86 -5,-3.1 2,-0.3 -6,-0.2 -1,-0.2 -0.577 61.9 -94.1 -97.0 161.7 28.6 15.2 27.2 192 196 A D - 0 0 140 -2,-0.2 -1,-0.1 1,-0.1 3,-0.0 -0.553 45.4-126.0 -71.9 132.8 29.1 14.8 30.9 193 197 A I - 0 0 82 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 -0.317 24.5-101.5 -76.2 164.7 25.9 15.5 32.8 194 198 A F - 0 0 31 -15,-0.2 -1,-0.1 1,-0.1 -11,-0.1 -0.712 22.8-135.8 -86.4 138.5 25.7 18.0 35.6 195 199 A A S S- 0 0 82 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.0 0.789 79.4 -12.0 -64.3 -30.0 25.7 16.4 39.1 196 200 A N S > S- 0 0 49 1,-0.1 4,-2.0 -17,-0.0 3,-0.3 -0.979 76.0 -92.1-163.3 164.7 22.9 18.7 40.3 197 201 A P H > S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.830 120.0 61.1 -55.6 -32.0 20.9 21.8 39.4 198 202 A R H > S+ 0 0 86 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.957 108.4 41.5 -59.0 -51.3 23.4 23.9 41.4 199 203 A N H > S+ 0 0 66 -3,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.845 113.1 55.4 -65.7 -33.3 26.3 22.9 39.1 200 204 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.912 110.0 45.1 -66.1 -42.3 24.0 23.2 36.1 201 205 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.933 115.3 47.1 -66.8 -45.9 23.1 26.8 36.9 202 206 A A H X S+ 0 0 4 -4,-2.4 4,-0.8 -5,-0.2 -2,-0.2 0.933 113.9 47.3 -62.0 -46.0 26.7 27.7 37.7 203 207 A G H >< S+ 0 0 4 -4,-2.8 3,-0.5 1,-0.2 4,-0.4 0.889 112.0 51.5 -63.0 -38.1 28.0 26.1 34.5 204 208 A S H >< S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.2 -2,-0.2 0.916 108.6 49.5 -64.8 -44.2 25.3 27.8 32.5 205 209 A L H 3< S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.591 104.7 60.5 -73.1 -9.1 26.1 31.3 33.9 206 210 A R T << S+ 0 0 138 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.504 78.7 114.1 -93.0 -7.4 29.8 30.7 33.1 207 211 A Q < - 0 0 69 -3,-1.3 -58,-0.1 -4,-0.4 -137,-0.1 -0.424 56.8-154.4 -65.8 136.7 29.0 30.3 29.4 208 212 A L S S+ 0 0 57 -2,-0.1 -138,-2.3 1,-0.1 2,-0.9 0.738 77.9 77.2 -84.5 -24.5 30.5 33.0 27.2 209 213 A D B >> -A 69 0A 47 -140,-0.2 4,-1.4 1,-0.2 3,-1.2 -0.787 66.5-161.1 -90.6 107.5 27.9 32.6 24.4 210 214 A T H 3> S+ 0 0 3 -142,-2.2 4,-2.3 -2,-0.9 -1,-0.2 0.737 86.5 66.8 -59.1 -25.0 24.7 34.3 25.6 211 215 A K H 3> S+ 0 0 113 -143,-0.4 4,-0.6 2,-0.2 -1,-0.3 0.849 102.2 47.2 -66.3 -33.0 22.7 32.3 23.0 212 216 A I H X4 S+ 0 0 56 -3,-1.2 3,-1.0 2,-0.2 4,-0.4 0.920 110.8 50.8 -72.7 -44.4 23.5 29.1 24.8 213 217 A V H >< S+ 0 0 2 -4,-1.4 3,-1.8 1,-0.3 5,-0.3 0.889 102.1 62.0 -60.3 -40.4 22.6 30.6 28.2 214 218 A A H 3< S+ 0 0 11 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.762 103.7 50.0 -57.6 -26.8 19.2 31.8 26.8 215 219 A K T << S+ 0 0 146 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.486 90.5 79.7 -91.6 -3.3 18.2 28.2 26.1 216 220 A R S < S- 0 0 28 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.1 0.475 88.9-138.6 -82.6 -3.0 19.1 26.9 29.6 217 221 A N + 0 0 79 -3,-0.5 -39,-0.1 -4,-0.2 2,-0.1 0.884 31.8 178.2 42.7 59.0 15.9 28.3 31.2 218 222 A L - 0 0 13 -5,-0.3 -63,-0.3 -44,-0.1 -64,-0.3 -0.449 7.3-163.2 -81.0 159.5 17.3 29.6 34.4 219 223 A N E -K 173 0D 23 -46,-2.9 -46,-2.2 -2,-0.1 2,-0.3 -0.825 3.0-138.0-136.3 177.0 15.0 31.3 36.9 220 224 A T E -K 172 0D 0 -2,-0.3 2,-0.3 -48,-0.2 -48,-0.2 -0.943 16.2-167.8-142.9 162.0 15.3 33.7 39.9 221 225 A F E -K 171 0D 8 -50,-1.8 -50,-2.8 -2,-0.3 2,-0.4 -0.950 19.4-158.1-144.6 121.5 14.2 34.5 43.4 222 226 A L E +K 170 0D 3 27,-2.7 29,-0.3 -2,-0.3 -52,-0.3 -0.861 19.9 164.4-105.2 141.1 15.3 37.9 44.9 223 227 A Y E + 0 0 71 -54,-2.5 2,-0.3 -2,-0.4 -53,-0.2 0.468 55.3 12.7-135.8 -2.9 15.4 38.5 48.6 224 228 A T E -K 169 0D 29 -55,-1.8 -55,-3.4 15,-0.1 2,-0.3 -0.968 56.8-125.3-161.8 175.1 17.4 41.6 49.5 225 229 A V E -K 168 0D 6 -2,-0.3 -57,-0.3 -57,-0.3 3,-0.2 -0.946 18.5-132.5-129.4 153.0 19.1 44.8 48.3 226 230 A A S S+ 0 0 18 -59,-2.9 2,-0.5 -2,-0.3 -1,-0.1 0.915 100.1 23.2 -69.0 -44.1 22.7 46.0 48.8 227 231 A D - 0 0 94 -60,-0.4 -60,-0.3 1,-0.1 -1,-0.3 -0.960 63.0-163.3-130.2 114.1 21.6 49.5 49.9 228 232 A F > + 0 0 57 -2,-0.5 3,-1.1 -3,-0.2 -1,-0.1 0.392 63.3 107.9 -75.3 4.1 18.1 50.0 51.4 229 233 A G T 3 S+ 0 0 58 1,-0.3 -1,-0.2 3,-0.0 -63,-0.1 0.906 83.9 38.2 -47.8 -53.2 18.4 53.8 50.8 230 234 A P T 3 S+ 0 0 49 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.553 105.6 87.1 -78.0 -7.2 15.9 53.8 47.9 231 235 A M < - 0 0 11 -3,-1.1 8,-0.1 -4,-0.2 -3,-0.0 -0.589 62.6-155.3 -92.6 155.7 13.6 51.2 49.6 232 236 A K + 0 0 169 -2,-0.2 -1,-0.1 6,-0.1 7,-0.1 0.585 56.3 118.4-102.1 -15.3 10.9 52.0 52.1 233 237 A A - 0 0 10 1,-0.1 -2,-0.1 5,-0.1 3,-0.1 -0.184 38.4-176.6 -55.8 141.0 10.9 48.6 53.9 234 238 A K S S+ 0 0 152 1,-0.1 57,-2.4 57,-0.0 58,-0.5 0.407 70.5 40.9-116.4 -5.4 11.8 48.6 57.5 235 239 A T B > S-L 290 0E 6 55,-0.2 4,-2.0 56,-0.1 55,-0.2 -0.942 83.9-114.1-139.5 160.3 11.7 44.8 57.9 236 240 A Q H > S+ 0 0 2 53,-2.3 4,-2.0 -2,-0.3 5,-0.2 0.877 117.8 52.1 -62.6 -41.1 12.9 41.8 55.8 237 241 A F H > S+ 0 0 60 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.903 110.5 49.3 -63.7 -39.0 9.3 40.6 55.3 238 242 A E H > S+ 0 0 91 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.876 107.4 55.7 -65.6 -36.8 8.5 44.1 54.1 239 243 A A H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.885 104.8 51.6 -63.5 -40.2 11.5 44.0 51.8 240 244 A L H X S+ 0 0 3 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.911 111.5 47.6 -63.5 -42.1 10.3 40.9 50.1 241 245 A E H X S+ 0 0 107 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.906 113.1 48.5 -64.9 -40.6 6.9 42.5 49.4 242 246 A E H X S+ 0 0 36 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.871 107.2 54.7 -68.3 -38.0 8.5 45.6 48.1 243 247 A L H <>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 4,-0.4 0.901 111.0 46.9 -61.7 -38.6 10.9 43.6 45.8 244 248 A S H ><5S+ 0 0 48 -4,-1.7 3,-1.4 3,-0.2 -2,-0.2 0.936 109.4 54.3 -66.9 -46.0 7.8 42.0 44.4 245 249 A A H 3<5S+ 0 0 80 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.848 106.9 50.5 -58.5 -36.3 6.0 45.4 44.0 246 250 A I T 3<5S- 0 0 20 -4,-2.2 -85,-0.5 -5,-0.1 -84,-0.3 0.554 130.8 -87.2 -82.8 -5.1 8.9 46.9 42.0 247 251 A G T < 5S+ 0 0 12 -3,-1.4 -3,-0.2 -4,-0.4 2,-0.2 0.504 80.8 128.0 120.1 2.6 8.9 43.9 39.6 248 252 A F < - 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