==== 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 07-NOV-07 3BA9 . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR C.PINKO . 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) . 216 69.0 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 . 25 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 31.6 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 0 2 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 0 180 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 114.5 3.6 50.7 4.2 2 6 A L - 0 0 92 4,-0.0 2,-0.1 5,-0.0 0, 0.0 0.882 360.0-142.4 67.1 105.8 4.6 51.6 7.8 3 7 A T > - 0 0 88 1,-0.1 4,-2.8 0, 0.0 5,-0.2 -0.439 25.7-107.0 -91.1 168.3 7.1 54.5 8.0 4 8 A L H > S+ 0 0 89 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.893 121.5 55.2 -61.3 -39.0 9.9 54.9 10.5 5 9 A T H > S+ 0 0 113 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.943 112.3 40.3 -59.3 -50.6 7.9 57.5 12.3 6 10 A A H > S+ 0 0 47 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.890 115.3 52.2 -66.7 -40.3 4.9 55.2 12.8 7 11 A A H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 -1,-0.2 0.868 103.4 58.1 -64.0 -38.5 7.1 52.2 13.6 8 12 A T H X S+ 0 0 64 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.906 112.1 40.4 -58.5 -44.0 9.0 54.1 16.3 9 13 A T H X S+ 0 0 78 -4,-1.3 4,-1.5 2,-0.2 -2,-0.2 0.916 116.0 50.0 -70.7 -45.4 5.7 54.8 18.1 10 14 A R H X S+ 0 0 60 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.865 103.7 60.3 -62.3 -38.7 4.3 51.3 17.5 11 15 A A H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.911 105.3 47.7 -57.9 -43.4 7.5 49.6 18.8 12 16 A Q H X S+ 0 0 107 -4,-1.1 4,-2.4 2,-0.2 -1,-0.2 0.881 109.8 52.9 -65.7 -38.1 7.2 51.3 22.2 13 17 A E H X S+ 0 0 93 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.923 112.4 45.5 -61.4 -44.8 3.5 50.2 22.4 14 18 A L H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.904 111.3 51.1 -65.8 -44.4 4.5 46.6 21.6 15 19 A R H X S+ 0 0 34 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.931 112.5 47.1 -60.2 -46.1 7.4 46.6 24.1 16 20 A K H X S+ 0 0 144 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.921 116.8 42.3 -62.0 -46.0 5.2 47.9 26.9 17 21 A Q H X S+ 0 0 70 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.944 118.0 45.3 -67.3 -48.4 2.4 45.4 26.2 18 22 A L H X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.874 111.7 52.6 -63.8 -38.9 4.7 42.4 25.6 19 23 A N H X S+ 0 0 46 -4,-2.7 4,-2.1 -5,-0.3 -1,-0.2 0.877 108.0 51.4 -67.2 -34.2 6.8 43.3 28.7 20 24 A Q H X S+ 0 0 91 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.938 110.7 48.0 -66.3 -45.2 3.7 43.4 30.9 21 25 A Y H X S+ 0 0 41 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.892 111.9 50.2 -61.4 -39.6 2.6 40.0 29.6 22 26 A S H X>S+ 0 0 11 -4,-2.4 4,-3.3 2,-0.2 5,-0.7 0.861 107.1 54.4 -66.4 -36.3 6.1 38.6 30.2 23 27 A H H X>S+ 0 0 49 -4,-2.1 5,-2.1 3,-0.2 4,-1.4 0.927 112.4 43.7 -61.4 -45.0 6.0 40.1 33.8 24 28 A E H <5S+ 0 0 26 -4,-2.2 6,-3.2 3,-0.2 -2,-0.2 0.915 120.2 41.7 -66.7 -43.3 2.8 38.2 34.4 25 29 A Y H <5S+ 0 0 99 -4,-2.6 -2,-0.2 4,-0.2 -3,-0.2 0.931 129.8 22.3 -71.4 -48.8 4.0 35.0 32.7 26 30 A Y H <5S+ 0 0 68 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.828 132.4 33.0 -91.9 -36.4 7.6 34.8 34.1 27 31 A V T <> - 0 0 137 -2,-0.2 3,-1.3 1,-0.1 4,-1.2 -0.420 38.9-109.0 -73.4 154.4 -3.2 33.1 25.9 35 39 A D H 3> S+ 0 0 91 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.857 115.4 61.4 -52.6 -41.7 0.2 32.4 24.3 36 40 A Y H 3> S+ 0 0 152 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.799 100.1 55.5 -59.6 -29.1 -1.0 33.1 20.8 37 41 A V H <> S+ 0 0 33 -3,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.936 112.4 42.2 -67.7 -45.2 -1.9 36.7 21.8 38 42 A Y H X S+ 0 0 48 -4,-1.2 4,-2.5 1,-0.2 -2,-0.2 0.926 113.9 52.6 -65.1 -44.6 1.7 37.3 23.0 39 43 A D H X S+ 0 0 91 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.858 107.1 52.4 -60.9 -37.8 3.1 35.4 20.0 40 44 A R H X S+ 0 0 157 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.948 113.3 42.1 -64.2 -49.7 1.2 37.6 17.5 41 45 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.867 112.3 55.9 -65.6 -36.0 2.4 40.9 19.0 42 46 A Y H X S+ 0 0 58 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.916 107.2 48.7 -62.2 -45.2 5.9 39.5 19.4 43 47 A K H X S+ 0 0 132 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.882 108.6 54.1 -63.3 -38.3 6.1 38.7 15.7 44 48 A E H X S+ 0 0 60 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.920 110.3 46.8 -62.1 -42.8 4.8 42.2 14.8 45 49 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.912 109.8 53.4 -65.1 -42.0 7.6 43.6 16.9 46 50 A V H X S+ 0 0 47 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.907 108.3 50.6 -60.0 -40.6 10.2 41.3 15.2 47 51 A D H X S+ 0 0 79 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.914 111.6 47.6 -63.8 -41.7 9.0 42.5 11.8 48 52 A I H X S+ 0 0 5 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.916 113.8 46.4 -65.2 -43.9 9.4 46.2 12.9 49 53 A E H < S+ 0 0 10 -4,-2.8 -1,-0.2 2,-0.2 7,-0.2 0.828 110.7 52.9 -68.4 -32.3 12.8 45.6 14.4 50 54 A T H < S+ 0 0 96 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.892 114.0 43.0 -69.8 -38.6 14.0 43.6 11.3 51 55 A E H < S+ 0 0 134 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.858 131.8 23.3 -73.8 -37.7 12.9 46.5 9.0 52 56 A F >< + 0 0 49 -4,-2.4 3,-2.7 -5,-0.2 -1,-0.3 -0.671 67.2 178.4-131.3 77.1 14.3 49.2 11.3 53 57 A P G > S+ 0 0 86 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.710 76.6 73.2 -51.6 -22.0 17.1 47.6 13.4 54 58 A D G 3 S+ 0 0 147 1,-0.3 -5,-0.1 -3,-0.1 -3,-0.0 0.652 86.9 64.6 -69.3 -13.3 17.7 51.1 15.0 55 59 A L G < S+ 0 0 17 -3,-2.7 -1,-0.3 -6,-0.2 2,-0.3 0.474 74.1 113.1 -87.4 -4.2 14.5 50.6 16.9 56 60 A I < - 0 0 65 -3,-1.6 -45,-0.0 -7,-0.2 3,-0.0 -0.538 49.0-172.4 -70.0 132.5 15.8 47.7 18.9 57 61 A T > - 0 0 34 -2,-0.3 3,-1.8 1,-0.1 6,-0.2 -0.874 37.1-110.8-125.6 159.4 16.2 48.6 22.6 58 62 A P T 3 S+ 0 0 83 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.795 118.0 49.6 -57.9 -29.8 17.7 46.8 25.6 59 63 A D T 3 S+ 0 0 17 99,-0.1 99,-0.2 3,-0.0 100,-0.1 0.343 80.3 119.2 -94.3 8.2 14.3 46.3 27.1 60 64 A S X - 0 0 2 -3,-1.8 3,-2.1 1,-0.1 4,-0.2 -0.558 68.0-132.9 -73.2 134.2 12.7 44.8 24.0 61 65 A P G > S+ 0 0 3 0, 0.0 3,-1.2 0, 0.0 4,-0.2 0.702 101.6 72.6 -61.1 -16.9 11.5 41.2 24.7 62 66 A T G > S+ 0 0 10 1,-0.2 3,-0.8 2,-0.1 -3,-0.0 0.687 85.4 66.5 -71.0 -16.6 13.2 40.1 21.4 63 67 A Q G X S+ 0 0 81 -3,-2.1 3,-2.0 1,-0.2 -1,-0.2 0.585 74.2 88.4 -81.0 -9.1 16.6 40.5 23.1 64 68 A R G < S+ 0 0 26 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.731 76.5 67.4 -59.8 -24.4 15.9 37.7 25.5 65 69 A V G < S- 0 0 70 -3,-0.8 -1,-0.3 1,-0.2 149,-0.2 0.529 97.3-148.2 -76.1 -4.6 17.3 35.2 23.0 66 70 A G < - 0 0 29 -3,-2.0 -1,-0.2 85,-0.1 145,-0.1 -0.108 28.2-176.1 68.2-168.5 20.8 36.8 23.4 67 71 A G + 0 0 54 1,-0.5 144,-0.1 -3,-0.1 -1,-0.1 0.089 43.8 107.1 165.9 -37.6 23.5 37.0 20.8 68 72 A K - 0 0 126 80,-0.1 142,-2.1 141,-0.1 -1,-0.5 -0.310 48.0-158.2 -66.2 151.2 26.6 38.5 22.2 69 73 A V B -A 209 0A 94 140,-0.2 140,-0.2 141,-0.1 2,-0.1 -0.977 11.9-154.5-132.5 114.4 29.6 36.2 22.8 70 74 A L - 0 0 53 138,-2.2 3,-0.1 -2,-0.4 138,-0.1 -0.445 19.8-140.7 -88.9 164.4 32.2 37.4 25.3 71 75 A S S S- 0 0 132 1,-0.4 2,-0.3 -2,-0.1 -1,-0.1 0.635 81.7 -39.5 -92.7 -20.5 35.9 36.6 25.5 72 76 A G S S- 0 0 36 136,-0.1 -1,-0.4 2,-0.0 2,-0.4 -0.946 72.9 -76.1 174.5 177.5 35.6 36.4 29.3 73 77 A F - 0 0 40 -2,-0.3 2,-0.1 -3,-0.1 73,-0.1 -0.815 36.1-131.6-102.6 138.6 34.0 38.1 32.3 74 78 A E - 0 0 148 71,-0.5 71,-3.1 -2,-0.4 2,-0.1 -0.453 39.2 -92.0 -78.2 157.4 35.1 41.4 33.7 75 79 A K E -B 144 0B 178 69,-0.2 69,-0.2 -2,-0.1 -1,-0.1 -0.445 35.7-153.0 -69.5 145.8 35.5 41.6 37.5 76 80 A A E -B 143 0B 0 67,-2.7 67,-2.8 -2,-0.1 -1,-0.1 -0.873 9.8-151.6-125.6 96.3 32.4 42.8 39.3 77 81 A P E -B 142 0B 65 0, 0.0 2,-0.5 0, 0.0 65,-0.3 -0.312 4.3-151.9 -66.6 149.3 33.2 44.5 42.6 78 82 A H - 0 0 8 63,-2.7 4,-0.1 1,-0.1 -2,-0.0 -0.849 12.5-178.6-122.2 89.0 30.7 44.5 45.5 79 83 A D S S+ 0 0 154 -2,-0.5 -1,-0.1 1,-0.2 63,-0.0 0.832 86.2 50.7 -57.2 -32.3 31.3 47.6 47.5 80 84 A I S S- 0 0 73 -3,-0.1 -1,-0.2 61,-0.0 147,-0.1 -0.950 108.0-122.4-103.9 112.7 28.5 46.3 49.8 81 85 A P - 0 0 44 0, 0.0 2,-0.9 0, 0.0 60,-0.2 -0.146 5.3-130.2 -59.4 151.5 29.6 42.8 50.5 82 86 A M - 0 0 15 58,-2.5 39,-0.0 55,-0.2 -4,-0.0 -0.888 37.1-149.9-102.0 99.4 27.5 39.7 49.7 83 87 A Y - 0 0 99 -2,-0.9 220,-0.2 1,-0.1 2,-0.1 -0.201 4.6-132.0 -71.3 161.4 27.7 37.9 53.0 84 88 A S - 0 0 48 218,-2.3 2,-0.4 1,-0.0 -1,-0.1 -0.371 26.5-113.4 -97.6-177.6 27.5 34.2 53.7 85 89 A L - 0 0 53 218,-0.2 2,-0.2 -2,-0.1 223,-0.1 -0.945 15.1-123.1-124.6 145.3 25.3 32.5 56.3 86 90 A N - 0 0 58 221,-0.4 223,-2.7 218,-0.4 2,-0.3 -0.570 38.3-126.9 -78.9 149.8 26.1 30.7 59.5 87 91 A D E -c 309 0C 69 221,-0.2 2,-0.3 -2,-0.2 223,-0.2 -0.722 23.3-172.0-107.7 154.1 24.6 27.2 59.5 88 92 A G E -c 310 0C 0 221,-2.5 223,-2.5 -2,-0.3 3,-0.1 -0.964 5.0-179.9-134.2 148.7 22.4 25.2 61.9 89 93 A F + 0 0 126 -2,-0.3 2,-0.3 221,-0.2 -1,-0.1 0.518 61.2 42.3-129.2 -10.6 21.6 21.5 61.6 90 94 A S S > S- 0 0 42 1,-0.1 4,-1.8 0, 0.0 5,-0.1 -0.875 82.4-107.2-134.9 167.3 19.3 20.6 64.5 91 95 A K H > S+ 0 0 105 -2,-0.3 4,-2.4 1,-0.2 5,-0.3 0.904 122.3 58.3 -58.4 -38.6 16.4 22.0 66.4 92 96 A E H > S+ 0 0 155 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.916 102.5 51.4 -56.3 -47.9 18.9 22.6 69.2 93 97 A D H > S+ 0 0 55 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.910 110.7 49.4 -57.0 -44.2 21.0 24.8 66.9 94 98 A I H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.906 112.7 44.2 -64.2 -45.6 17.9 26.9 65.9 95 99 A F H X S+ 0 0 63 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.813 111.9 55.8 -69.6 -27.6 16.7 27.5 69.5 96 100 A A H X S+ 0 0 32 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.884 105.6 51.3 -69.6 -38.3 20.4 28.3 70.4 97 101 A F H X S+ 0 0 4 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.941 110.1 49.5 -62.0 -46.7 20.4 30.9 67.7 98 102 A D H X S+ 0 0 11 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.884 107.6 54.6 -60.3 -40.6 17.2 32.4 69.1 99 103 A E H X S+ 0 0 121 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.935 109.1 47.0 -60.2 -46.2 18.7 32.4 72.6 100 104 A R H X S+ 0 0 138 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.878 111.8 51.7 -63.2 -37.7 21.8 34.4 71.5 101 105 A V H X S+ 0 0 2 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.936 112.4 44.4 -64.8 -47.1 19.5 36.8 69.6 102 106 A R H X S+ 0 0 106 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.883 110.0 56.7 -65.5 -36.6 17.4 37.5 72.7 103 107 A K H < S+ 0 0 184 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.898 115.0 37.8 -61.5 -39.5 20.5 37.8 74.8 104 108 A A H < S+ 0 0 55 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.890 123.9 38.2 -79.1 -42.9 21.8 40.5 72.6 105 109 A I H < S- 0 0 19 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.854 95.9-135.0 -79.3 -37.0 18.5 42.4 71.8 106 110 A G S < S+ 0 0 65 -4,-2.8 -3,-0.1 -5,-0.3 -4,-0.1 0.612 73.8 53.4 92.5 13.3 16.9 42.0 75.3 107 111 A K S S- 0 0 120 -5,-0.2 -1,-0.2 -6,-0.2 -2,-0.2 -0.970 95.1 -77.3-167.6 160.6 13.4 40.9 74.1 108 112 A P - 0 0 112 0, 0.0 2,-0.3 0, 0.0 151,-0.1 -0.353 51.2-158.6 -64.1 149.7 11.7 38.3 72.0 109 113 A V - 0 0 12 -11,-0.1 2,-0.2 180,-0.0 -7,-0.1 -0.949 15.2-115.9-133.9 155.5 11.9 39.1 68.2 110 114 A A - 0 0 18 -2,-0.3 179,-2.3 149,-0.0 2,-0.4 -0.575 27.7-149.4 -86.1 150.3 10.0 38.2 65.1 111 115 A Y E -DE 257 288C 0 146,-2.7 146,-3.4 177,-0.2 2,-0.5 -0.973 8.4-142.3-125.9 135.9 11.7 36.2 62.3 112 116 A C E -DE 256 287C 0 175,-2.9 175,-2.3 -2,-0.4 2,-0.5 -0.842 24.5-156.1 -93.1 126.8 11.2 36.3 58.6 113 117 A C E +DE 255 286C 0 142,-2.9 142,-2.0 -2,-0.5 2,-0.3 -0.911 18.0 168.6-111.1 133.4 11.5 32.8 57.2 114 118 A E E - E 0 285C 13 171,-2.3 171,-3.1 -2,-0.5 2,-0.3 -0.912 36.6-102.2-136.2 161.5 12.4 32.0 53.6 115 119 A L E - E 0 284C 7 -2,-0.3 2,-0.8 169,-0.2 169,-0.3 -0.646 30.5-126.4 -85.9 142.7 13.5 28.9 51.7 116 120 A K E - E 0 283C 48 167,-2.5 166,-1.4 -2,-0.3 167,-0.8 -0.818 27.8-145.4 -90.6 110.3 17.1 28.5 50.8 117 121 A I E - E 0 281C 4 -2,-0.8 2,-1.5 164,-0.2 164,-0.2 -0.627 9.9-129.2 -80.5 130.6 17.2 28.0 47.0 118 122 A D S S+ 0 0 34 162,-2.1 56,-0.4 -2,-0.4 162,-0.2 -0.618 72.1 83.7 -81.0 90.5 19.9 25.7 45.7 119 123 A G S S- 0 0 1 -2,-1.5 2,-0.4 54,-0.1 54,-0.2 -0.668 83.5 -54.6-155.9-148.3 21.4 27.9 43.0 120 124 A L E -G 172 0D 29 52,-2.9 52,-2.7 -2,-0.2 2,-0.2 -0.939 48.4-121.0-114.2 131.5 23.9 30.6 42.3 121 125 A A E -G 171 0D 20 -2,-0.4 16,-1.0 50,-0.2 2,-0.3 -0.491 36.0-173.5 -70.9 138.4 23.8 33.9 44.2 122 126 A I E -GH 170 136D 0 48,-2.6 48,-1.9 14,-0.2 2,-0.4 -0.953 20.1-148.8-135.6 153.8 23.4 37.0 41.9 123 127 A S E -GH 169 135D 1 12,-2.7 12,-2.2 -2,-0.3 2,-0.5 -0.988 12.7-164.1-123.1 129.5 23.5 40.8 42.3 124 128 A L E -GH 168 134D 0 44,-3.4 44,-2.7 -2,-0.4 2,-0.4 -0.958 3.1-164.0-119.8 120.1 21.3 43.0 40.0 125 129 A R E -GH 167 133D 80 8,-3.0 7,-2.8 -2,-0.5 8,-1.5 -0.868 5.1-172.5-107.4 133.8 22.0 46.7 39.7 126 130 A Y E -GH 166 131D 2 40,-3.3 40,-0.9 -2,-0.4 2,-0.5 -0.948 9.1-164.0-124.2 141.2 19.5 49.2 38.2 127 131 A E E > S- H 0 130D 102 3,-2.5 3,-2.0 -2,-0.4 38,-0.2 -0.984 82.6 -15.7-126.3 117.8 20.0 52.9 37.4 128 132 A N T 3 S- 0 0 112 -2,-0.5 36,-0.2 1,-0.3 37,-0.2 0.834 130.7 -53.3 58.9 33.0 16.8 55.0 36.8 129 133 A G T 3 S+ 0 0 1 35,-2.2 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T 3 S- 0 0 110 3,-1.9 -1,-0.3 -2,-0.2 4,-0.1 0.260 103.3 -93.9 -96.4 11.0 34.3 35.5 46.8 140 144 A G S < S+ 0 0 4 -3,-2.1 -58,-2.5 2,-0.2 3,-0.1 -0.019 120.1 43.2 105.5 -32.8 31.9 38.0 48.4 141 145 A T S S+ 0 0 79 1,-0.3 -63,-2.7 -60,-0.2 2,-0.4 0.522 119.7 34.1-119.4 -16.9 33.6 41.3 47.5 142 146 A V E +B 77 0B 53 -5,-0.3 -3,-1.9 -65,-0.3 -1,-0.3 -0.953 66.9 155.2-144.4 122.3 34.5 40.5 43.9 143 147 A G E -B 76 0B 7 -67,-2.8 -67,-2.7 -2,-0.4 2,-0.4 -0.375 44.6 -75.1-122.9-156.7 32.5 38.4 41.4 144 148 A E E -B 75 0B 77 -69,-0.2 -8,-1.9 -2,-0.1 2,-1.1 -0.896 34.8-122.1-112.7 140.6 32.1 38.2 37.7 145 149 A N B +J 135 0D 47 -71,-3.1 -71,-0.5 -2,-0.4 -10,-0.2 -0.696 41.0 161.6 -81.5 101.1 30.2 40.6 35.5 146 150 A I > + 0 0 1 -12,-1.5 4,-2.3 -2,-1.1 3,-0.3 -0.131 23.5 132.6-112.1 34.6 27.6 38.3 33.8 147 151 A T H > + 0 0 5 -13,-0.6 4,-1.2 1,-0.2 -1,-0.2 0.909 70.0 51.4 -51.1 -51.0 25.3 41.1 32.8 148 152 A E H 4 S+ 0 0 50 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.851 110.7 48.1 -59.7 -38.4 24.8 39.9 29.2 149 153 A N H >4 S+ 0 0 2 -3,-0.3 3,-1.7 1,-0.2 4,-0.4 0.915 109.0 53.1 -68.5 -42.7 23.9 36.4 30.3 150 154 A L H >< S+ 0 0 0 -4,-2.3 3,-0.7 1,-0.3 6,-0.2 0.697 94.0 70.9 -67.8 -17.4 21.4 37.7 32.9 151 155 A R T 3< S+ 0 0 58 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.745 98.1 52.4 -68.5 -20.9 19.7 39.7 30.1 152 156 A T T < S+ 0 0 3 -3,-1.7 2,-1.0 -4,-0.4 -1,-0.2 0.610 80.3 101.6 -90.7 -12.1 18.5 36.3 28.8 153 157 A V S X S- 0 0 3 -3,-0.7 3,-2.5 -4,-0.4 66,-0.1 -0.644 70.2-145.6 -76.7 106.7 17.0 35.1 32.1 154 158 A R T 3 S+ 0 0 68 -2,-1.0 -128,-0.2 1,-0.3 -1,-0.2 0.679 91.6 54.0 -46.5 -32.5 13.3 35.8 31.4 155 159 A S T 3 S+ 0 0 2 63,-0.3 94,-0.3 -129,-0.1 -1,-0.3 0.550 85.3 95.7 -85.3 -6.5 12.3 36.7 35.0 156 160 A V S < S- 0 0 1 -3,-2.5 2,-0.1 -6,-0.2 92,-0.1 -0.744 77.5-132.1 -85.3 114.9 15.0 39.4 35.3 157 161 A P - 0 0 17 0, 0.0 3,-0.2 0, 0.0 -2,-0.1 -0.432 14.4-161.9 -69.7 138.2 13.4 42.7 34.4 158 162 A M S S+ 0 0 16 1,-0.3 -27,-2.2 -99,-0.2 2,-0.3 0.688 86.7 24.9 -88.0 -22.6 15.2 44.9 31.9 159 163 A R B S-I 130 0D 141 -29,-0.2 -1,-0.3 -100,-0.1 -29,-0.2 -0.976 86.0-132.5-143.3 126.1 13.2 48.0 33.1 160 164 A L - 0 0 14 -31,-2.5 87,-0.2 -2,-0.3 86,-0.1 -0.230 25.5-109.5 -75.3 166.2 11.6 48.3 36.5 161 165 A T S S+ 0 0 73 85,-1.8 86,-0.1 1,-0.1 -1,-0.1 0.789 109.9 35.1 -64.4 -27.5 8.0 49.4 37.3 162 166 A E S S- 0 0 108 84,-0.4 2,-3.0 2,-0.1 -2,-0.2 -0.984 90.7-116.4-129.5 139.8 9.6 52.6 38.7 163 167 A P + 0 0 95 0, 0.0 2,-0.2 0, 0.0 -34,-0.2 -0.227 65.6 143.0 -70.9 56.2 12.6 54.5 37.4 164 168 A I - 0 0 28 -2,-3.0 -35,-2.2 -36,-0.2 2,-0.6 -0.621 51.1-128.8 -99.6 158.4 14.6 53.9 40.7 165 169 A S + 0 0 46 -37,-0.2 2,-0.3 -2,-0.2 -38,-0.2 -0.920 49.2 134.8-107.7 114.2 18.3 53.2 41.2 166 170 A V E -G 126 0D 2 -40,-0.9 -40,-3.3 -2,-0.6 2,-0.4 -0.943 45.7-135.6-150.7 169.1 18.9 50.1 43.4 167 171 A E E -GK 125 227D 15 60,-1.5 59,-2.5 -2,-0.3 60,-1.7 -0.988 28.0-179.8-133.2 121.3 20.9 47.0 43.7 168 172 A V E -GK 124 225D 0 -44,-2.7 -44,-3.4 -2,-0.4 2,-0.3 -0.837 8.8-155.2-122.2 160.0 19.1 43.8 44.7 169 173 A R E +GK 123 224D 16 55,-2.7 55,-2.4 -2,-0.3 54,-2.4 -0.946 26.6 122.4-136.4 155.8 20.3 40.2 45.3 170 174 A G E -GK 122 222D 1 -48,-1.9 -48,-2.6 -2,-0.3 2,-0.4 -0.882 54.1 -55.1-174.3-153.1 18.9 36.7 45.2 171 175 A E E -GK 121 221D 17 50,-2.7 50,-1.8 -2,-0.3 2,-0.5 -0.885 26.2-157.2-116.8 141.8 19.4 33.3 43.6 172 176 A C E +GK 120 220D 0 -52,-2.7 -52,-2.9 -2,-0.4 2,-0.3 -0.985 34.0 162.3-112.4 125.8 19.5 32.3 40.0 173 177 A Y E - K 0 219D 7 46,-2.3 46,-3.0 -2,-0.5 -54,-0.1 -0.858 39.8-117.2-139.4 174.1 18.5 28.6 39.7 174 178 A M - 0 0 2 -56,-0.4 106,-0.3 -2,-0.3 44,-0.1 -0.969 34.6-121.8-117.7 120.6 17.4 25.9 37.3 175 179 A P > - 0 0 21 0, 0.0 4,-2.2 0, 0.0 104,-0.2 -0.207 27.5-110.3 -57.2 152.0 14.0 24.3 37.9 176 180 A K H > S+ 0 0 52 102,-2.3 4,-2.7 1,-0.2 5,-0.2 0.899 116.4 51.1 -49.8 -51.3 14.0 20.5 38.4 177 181 A Q H > S+ 0 0 152 101,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.908 111.9 46.3 -56.7 -44.8 12.2 19.8 35.1 178 182 A S H > S+ 0 0 22 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.840 110.6 54.3 -67.3 -33.4 14.7 22.0 33.1 179 183 A F H X S+ 0 0 29 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.948 110.8 45.7 -64.0 -48.1 17.6 20.3 35.0 180 184 A V H X S+ 0 0 85 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.945 113.9 48.4 -59.6 -49.3 16.3 16.9 33.9 181 185 A A H X S+ 0 0 61 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.906 110.4 52.2 -58.4 -44.1 15.7 18.0 30.3 182 186 A L H X S+ 0 0 13 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.909 108.1 49.8 -61.1 -44.5 19.1 19.6 30.1 183 187 A N H X S+ 0 0 20 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.875 108.2 54.1 -64.1 -35.1 20.9 16.4 31.3 184 188 A E H X S+ 0 0 97 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.910 108.6 49.1 -63.7 -41.3 19.0 14.4 28.8 185 189 A E H X S+ 0 0 108 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.882 111.2 49.4 -65.4 -37.8 20.2 16.7 26.0 186 190 A R H <>S+ 0 0 34 -4,-2.1 5,-3.2 2,-0.2 -2,-0.2 0.894 109.6 51.3 -68.3 -38.2 23.8 16.4 27.3 187 191 A E H ><5S+ 0 0 124 -4,-2.5 3,-1.0 1,-0.2 -2,-0.2 0.880 109.3 51.8 -64.8 -36.1 23.5 12.6 27.4 188 192 A E H 3<5S+ 0 0 129 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.865 112.6 45.0 -68.0 -34.6 22.2 12.8 23.8 189 193 A N T 3<5S- 0 0 97 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.230 117.3-109.0 -94.8 13.9 25.2 14.9 22.8 190 194 A G T < 5S+ 0 0 71 -3,-1.0 2,-0.2 1,-0.2 -3,-0.2 0.811 71.7 139.9 65.4 32.2 27.8 12.8 24.6 191 195 A Q < - 0 0 85 -5,-3.2 2,-0.3 -8,-0.1 -1,-0.2 -0.699 61.5 -97.0-105.7 158.8 28.5 15.4 27.3 192 196 A D - 0 0 144 -2,-0.2 -5,-0.0 1,-0.1 -1,-0.0 -0.567 45.2-124.3 -72.2 131.9 29.1 14.9 31.0 193 197 A I - 0 0 83 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 -0.313 24.5-102.8 -74.0 161.0 25.8 15.6 32.9 194 198 A F - 0 0 30 -15,-0.2 -1,-0.1 1,-0.1 -11,-0.1 -0.702 23.8-136.4 -84.1 137.5 25.5 18.1 35.7 195 199 A A S S- 0 0 82 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.0 0.790 77.9 -11.2 -64.3 -30.6 25.6 16.5 39.1 196 200 A N S > S- 0 0 51 1,-0.1 4,-1.9 -17,-0.0 3,-0.3 -0.977 77.3 -89.4-162.1 166.9 22.7 18.7 40.4 197 201 A P H > S+ 0 0 2 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.844 120.8 58.1 -52.0 -38.6 20.7 21.8 39.6 198 202 A R H > S+ 0 0 102 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.944 108.4 43.5 -59.2 -50.4 23.2 24.1 41.4 199 203 A N H > S+ 0 0 62 -3,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.843 112.3 55.3 -65.0 -32.2 26.1 23.0 39.2 200 204 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.892 110.5 44.0 -67.5 -40.7 23.8 23.3 36.1 201 205 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.906 115.6 47.9 -70.8 -41.2 22.9 26.9 36.9 202 206 A A H X S+ 0 0 12 -4,-2.4 4,-0.6 -5,-0.2 -2,-0.2 0.924 113.8 46.5 -65.5 -44.5 26.5 27.8 37.7 203 207 A G H >X S+ 0 0 13 -4,-2.7 3,-0.7 1,-0.2 4,-0.5 0.885 110.9 53.5 -65.0 -37.7 27.8 26.2 34.6 204 208 A S H >< S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.909 108.2 48.8 -63.4 -43.0 25.1 27.8 32.5 205 209 A L H 3< S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.561 104.6 60.3 -75.7 -7.2 26.0 31.3 33.8 206 210 A R H << S+ 0 0 149 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.556 78.9 113.3 -92.9 -10.5 29.7 30.7 33.1 207 211 A Q << - 0 0 58 -3,-1.0 -137,-0.1 -4,-0.5 -58,-0.1 -0.391 57.9-154.3 -63.1 133.7 28.9 30.2 29.4 208 212 A L S S+ 0 0 55 1,-0.1 -138,-2.2 -2,-0.1 2,-0.9 0.709 77.1 77.9 -83.6 -22.2 30.4 33.0 27.2 209 213 A D B >> -A 69 0A 42 -140,-0.2 4,-1.5 1,-0.2 3,-1.3 -0.801 66.3-160.8 -92.1 106.3 27.8 32.6 24.4 210 214 A T H 3> S+ 0 0 3 -142,-2.1 4,-2.5 -2,-0.9 -1,-0.2 0.749 86.9 67.1 -57.8 -25.0 24.6 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 0.872 102.2 46.4 -64.5 -36.7 22.6 32.4 23.0 212 216 A I H X4 S+ 0 0 55 -3,-1.3 3,-1.1 2,-0.2 4,-0.3 0.924 111.3 51.3 -70.4 -44.9 23.3 29.1 24.8 213 217 A V H >< S+ 0 0 4 -4,-1.5 3,-2.3 1,-0.3 5,-0.4 0.905 101.0 62.6 -58.2 -43.6 22.5 30.7 28.2 214 218 A A H 3< S+ 0 0 11 -4,-2.5 3,-0.4 1,-0.3 -1,-0.3 0.740 103.9 49.5 -55.0 -25.5 19.1 32.0 26.8 215 219 A K T << S+ 0 0 158 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.424 87.4 86.3 -95.6 1.3 18.1 28.4 26.2 216 220 A R S < S- 0 0 40 -3,-2.3 -1,-0.2 -4,-0.3 -2,-0.1 0.487 88.6-132.1 -81.1 -4.0 19.0 27.1 29.7 217 221 A N + 0 0 96 -3,-0.4 -39,-0.1 -4,-0.2 2,-0.1 0.869 39.3 174.5 56.0 42.5 15.6 28.0 31.3 218 222 A L - 0 0 13 -5,-0.4 -63,-0.3 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F > + 0 0 66 -2,-0.7 3,-2.9 -3,-0.2 -1,-0.1 0.776 12.0 176.2 -63.3 -31.8 17.9 50.7 48.9 229 233 A G T 3 S- 0 0 44 1,-0.3 -1,-0.2 -65,-0.1 -63,-0.1 -0.420 78.4 -16.9 57.4-128.4 17.8 53.9 46.9 230 234 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.393 102.3 134.3 -88.1 4.8 14.3 55.3 47.5 231 235 A M < - 0 0 17 -3,-2.9 -3,-0.1 1,-0.1 8,-0.1 -0.239 42.7-157.8 -58.2 140.7 13.0 51.9 48.9 232 236 A K + 0 0 170 6,-0.1 -1,-0.1 7,-0.0 7,-0.1 0.546 41.9 130.7 -99.2 -10.6 10.9 52.2 52.1 233 237 A A + 0 0 10 5,-0.1 3,-0.1 1,-0.1 -5,-0.0 -0.104 26.3 177.6 -48.9 139.4 11.2 48.7 53.7 234 238 A K + 0 0 153 1,-0.1 57,-2.3 57,-0.0 58,-0.5 0.360 68.5 42.2-121.5 -4.3 12.1 48.7 57.4 235 239 A T B > S-L 290 0E 7 55,-0.2 4,-2.1 56,-0.1 55,-0.2 -0.942 84.9-114.2-139.3 159.7 11.9 44.9 57.9 236 240 A Q H > S+ 0 0 11 53,-2.2 4,-2.2 -2,-0.3 5,-0.2 0.887 117.3 52.3 -64.0 -39.5 12.9 41.9 55.8 237 241 A F H > S+ 0 0 46 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.905 110.8 48.5 -64.0 -38.8 9.3 40.8 55.2 238 242 A E H > S+ 0 0 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-3,-0.3 -1,-0.2 0.839 93.2-177.3 -74.8 -35.2 23.4 42.4 66.1 298 302 A G < - 0 0 16 -4,-2.4 7,-2.8 -5,-0.2 8,-0.6 -0.113 25.8 -64.2 69.6-166.7 25.8 43.3 63.3 299 303 A F B -M 304 0F 83 5,-0.3 2,-0.1 6,-0.1 -4,-0.0 -0.897 28.6-138.1-124.4 151.6 28.0 40.9 61.3 300 304 A T - 0 0 45 3,-3.9 5,-0.1 -2,-0.3 -1,-0.1 -0.119 53.2 -86.2 -84.5-165.8 30.8 38.5 62.0 301 305 A V S S+ 0 0 139 1,-0.1 -1,-0.0 -2,-0.1 -2,-0.0 0.813 128.2 27.9 -74.7 -26.0 33.7 38.6 59.5 302 306 A K S S+ 0 0 137 1,-0.2 -218,-2.3 -219,-0.1 -1,-0.1 0.752 126.9 0.6-103.9 -34.0 31.8 36.1 57.4 303 307 A A S S- 0 0 0 -220,-0.2 -3,-3.9 -218,-0.0 -1,-0.2 -0.949 77.5 -79.2-153.4 170.7 28.1 36.5 58.0 304 308 A P B > -M 299 0F 7 0, 0.0 3,-0.6 0, 0.0 -218,-0.4 -0.445 25.2-143.9 -74.6 152.1 25.4 38.4 59.8 305 309 A R T 3 S+ 0 0 128 -7,-2.8 -6,-0.1 -11,-0.2 -7,-0.1 0.580 96.4 68.8 -86.6 -10.7 24.7 37.5 63.5 306 310 A W T 3 S+ 0 0 33 -8,-0.6 -18,-2.7 -12,-0.1 2,-0.3 0.264 98.7 47.9 -91.9 10.0 21.0 38.1 62.8 307 311 A A E < - F 0 287C 2 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