==== 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 3BAB . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR C.PINKO . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15672.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 70.2 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 . 58 18.6 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 . 21 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 30.4 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 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 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 6 A L 0 0 136 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 115.0 5.3 51.4 7.4 2 7 A T > - 0 0 91 1,-0.1 4,-1.5 4,-0.0 5,-0.1 -0.064 360.0-106.4 -70.2 176.1 7.4 54.6 7.7 3 8 A L H > S+ 0 0 91 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.861 120.1 51.8 -73.1 -35.4 10.1 55.2 10.2 4 9 A T H > S+ 0 0 111 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.864 111.9 45.4 -69.5 -35.9 8.0 57.6 12.2 5 10 A A H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.835 116.1 47.0 -75.6 -32.5 5.1 55.2 12.4 6 11 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.829 105.4 58.0 -76.6 -36.1 7.4 52.3 13.3 7 12 A T H X S+ 0 0 67 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.879 114.0 40.0 -62.1 -37.3 9.3 54.3 16.0 8 13 A T H X S+ 0 0 75 -4,-1.1 4,-1.2 2,-0.2 -2,-0.2 0.894 114.3 50.1 -77.9 -45.7 6.0 54.9 17.8 9 14 A R H X S+ 0 0 69 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.851 104.5 60.3 -63.5 -37.1 4.5 51.4 17.3 10 15 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.935 103.7 49.2 -57.9 -49.3 7.6 49.7 18.6 11 16 A Q H X S+ 0 0 103 -4,-1.0 4,-2.2 1,-0.2 -1,-0.2 0.842 110.0 51.9 -60.5 -35.1 7.4 51.4 22.0 12 17 A E H X S+ 0 0 86 -4,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.937 112.2 45.6 -66.4 -46.8 3.7 50.4 22.3 13 18 A L H X S+ 0 0 0 -4,-2.3 4,-3.5 2,-0.2 5,-0.3 0.887 113.4 48.5 -62.7 -43.9 4.5 46.7 21.6 14 19 A R H X S+ 0 0 34 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.940 112.0 51.2 -61.9 -46.0 7.5 46.6 23.9 15 20 A K H X S+ 0 0 141 -4,-2.2 4,-1.0 -5,-0.2 -2,-0.2 0.917 118.5 36.4 -56.0 -48.3 5.4 48.2 26.6 16 21 A Q H X S+ 0 0 59 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.891 117.8 49.3 -74.5 -43.8 2.6 45.6 26.1 17 22 A L H X S+ 0 0 0 -4,-3.5 4,-2.4 1,-0.2 -2,-0.2 0.850 110.8 51.1 -65.6 -36.2 4.8 42.6 25.4 18 23 A N H X S+ 0 0 48 -4,-2.6 4,-1.6 -5,-0.3 -1,-0.2 0.824 108.7 51.6 -71.5 -31.2 7.0 43.4 28.5 19 24 A Q H X S+ 0 0 91 -4,-1.0 4,-2.1 -5,-0.3 -2,-0.2 0.951 112.7 45.3 -68.0 -48.9 3.8 43.6 30.6 20 25 A Y H X S+ 0 0 41 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.912 113.0 51.0 -58.1 -44.0 2.7 40.2 29.4 21 26 A S H X>S+ 0 0 10 -4,-2.4 4,-2.8 1,-0.2 5,-0.7 0.812 107.9 53.5 -63.6 -32.3 6.2 38.8 29.9 22 27 A H H X>S+ 0 0 46 -4,-1.6 5,-1.9 2,-0.2 4,-1.1 0.917 111.1 44.7 -68.6 -45.0 6.2 40.2 33.5 23 28 A E H <5S+ 0 0 23 -4,-2.1 6,-3.2 3,-0.2 -2,-0.2 0.887 120.6 42.0 -66.7 -38.1 2.9 38.4 34.3 24 29 A Y H <5S+ 0 0 97 -4,-2.3 -2,-0.2 4,-0.2 4,-0.2 0.955 128.7 22.5 -74.6 -54.2 4.1 35.2 32.6 25 30 A Y H <5S+ 0 0 59 -4,-2.8 -3,-0.2 -5,-0.2 129,-0.2 0.874 132.2 34.9 -84.7 -41.7 7.8 35.0 33.8 26 31 A V T <> - 0 0 130 -2,-0.2 3,-2.4 1,-0.1 4,-1.1 -0.586 34.8-111.2 -84.8 146.3 -3.0 33.4 25.8 34 39 A D H 3> S+ 0 0 89 1,-0.3 4,-3.0 -2,-0.2 3,-0.4 0.821 115.5 59.3 -43.4 -45.5 0.3 32.7 24.2 35 40 A Y H 3> S+ 0 0 120 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.785 102.5 55.8 -59.6 -25.0 -1.0 33.2 20.6 36 41 A V H <> S+ 0 0 36 -3,-2.4 4,-1.4 2,-0.2 -1,-0.3 0.895 111.7 42.0 -71.2 -41.3 -1.9 36.8 21.7 37 42 A Y H X S+ 0 0 47 -4,-1.1 4,-2.8 -3,-0.4 -2,-0.2 0.904 111.6 56.4 -70.7 -43.5 1.7 37.4 22.8 38 43 A D H X S+ 0 0 89 -4,-3.0 4,-2.8 2,-0.2 -2,-0.2 0.868 105.9 48.6 -57.8 -43.5 3.2 35.6 19.7 39 44 A R H X S+ 0 0 176 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.945 115.0 44.5 -64.3 -48.6 1.4 37.8 17.1 40 45 A L H X S+ 0 0 22 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.896 113.6 51.7 -61.9 -40.2 2.4 41.0 18.9 41 46 A Y H X S+ 0 0 58 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.936 109.9 48.7 -60.8 -48.4 5.9 39.6 19.3 42 47 A K H X S+ 0 0 134 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.829 108.8 55.1 -62.0 -31.9 6.1 38.7 15.5 43 48 A E H X S+ 0 0 68 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.894 108.8 46.0 -69.9 -38.6 4.8 42.2 14.8 44 49 A L H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 -2,-0.2 0.848 109.9 54.9 -71.1 -33.6 7.6 43.9 16.7 45 50 A V H X S+ 0 0 46 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.840 106.8 51.2 -68.1 -32.3 10.2 41.5 15.1 46 51 A D H X S+ 0 0 68 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.940 113.0 45.0 -67.9 -46.5 8.9 42.7 11.7 47 52 A I H X S+ 0 0 6 -4,-1.9 4,-3.0 1,-0.2 -2,-0.2 0.919 113.7 49.3 -62.3 -45.1 9.4 46.3 12.7 48 53 A E H < S+ 0 0 11 -4,-3.1 -1,-0.2 1,-0.2 6,-0.2 0.834 111.2 50.1 -64.8 -32.2 12.8 45.6 14.3 49 54 A T H < S+ 0 0 93 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.886 112.8 46.4 -72.3 -39.2 13.8 43.8 11.1 50 55 A E H < S+ 0 0 114 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.913 131.2 21.1 -69.3 -41.9 12.7 46.7 9.0 51 56 A F >< + 0 0 53 -4,-3.0 3,-2.9 -5,-0.2 -1,-0.3 -0.677 66.3 179.5-129.6 78.9 14.4 49.3 11.2 52 57 A P G > S+ 0 0 87 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.672 78.7 72.0 -51.7 -17.7 17.1 47.6 13.3 53 58 A D G 3 S+ 0 0 147 1,-0.2 -5,-0.1 -3,-0.1 -3,-0.0 0.568 86.5 65.1 -77.2 -6.8 17.8 51.0 14.8 54 59 A L G < S+ 0 0 19 -3,-2.9 -1,-0.2 -6,-0.2 2,-0.2 0.460 74.5 113.9 -92.2 -3.7 14.6 50.7 16.8 55 60 A I < - 0 0 66 -3,-1.2 -45,-0.0 -4,-0.2 3,-0.0 -0.515 48.3-173.2 -69.0 131.7 15.9 47.7 18.7 56 61 A T > - 0 0 35 -2,-0.2 3,-2.0 1,-0.1 6,-0.2 -0.890 38.0-109.6-127.1 158.9 16.3 48.6 22.4 57 62 A P T 3 S+ 0 0 81 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.779 118.9 50.1 -56.9 -28.8 17.8 46.8 25.5 58 63 A D T 3 S+ 0 0 20 99,-0.1 99,-0.1 4,-0.0 100,-0.1 0.223 79.7 120.4 -96.6 14.7 14.4 46.3 26.9 59 64 A S X - 0 0 3 -3,-2.0 3,-2.4 1,-0.1 4,-0.3 -0.683 67.1-134.6 -79.1 127.9 12.9 44.9 23.8 60 65 A P G > S+ 0 0 5 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.625 100.4 72.5 -57.9 -13.7 11.6 41.3 24.5 61 66 A T G > S+ 0 0 10 1,-0.2 3,-0.8 2,-0.1 4,-0.0 0.665 85.4 68.2 -75.4 -14.2 13.3 40.1 21.3 62 67 A Q G X S+ 0 0 78 -3,-2.4 3,-2.6 1,-0.2 -1,-0.2 0.713 73.1 85.2 -77.6 -22.1 16.7 40.5 23.0 63 68 A R G < S+ 0 0 22 -3,-0.7 -1,-0.2 -4,-0.3 -2,-0.1 0.680 78.0 70.5 -53.2 -18.1 16.1 37.7 25.5 64 69 A V G < S- 0 0 58 -3,-0.8 -1,-0.3 1,-0.2 149,-0.2 0.594 96.5-145.0 -77.9 -9.9 17.3 35.3 22.8 65 70 A G < - 0 0 19 -3,-2.6 -1,-0.2 85,-0.1 145,-0.1 -0.201 31.4-179.4 77.4-172.2 20.9 36.6 23.2 66 71 A G + 0 0 44 1,-0.4 144,-0.1 -2,-0.0 -1,-0.1 0.029 44.4 104.7 166.2 -40.8 23.5 37.0 20.5 67 72 A K - 0 0 124 80,-0.1 142,-2.7 141,-0.1 -1,-0.4 -0.337 46.8-160.8 -67.9 145.8 26.8 38.3 22.0 68 73 A V B -A 208 0A 96 140,-0.2 140,-0.2 141,-0.1 2,-0.2 -0.998 13.1-150.5-127.1 122.8 29.7 36.0 22.5 69 74 A L - 0 0 53 138,-1.9 3,-0.1 -2,-0.4 138,-0.1 -0.617 18.6-137.6 -94.8 156.9 32.4 37.3 25.0 70 75 A S S S- 0 0 135 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.788 82.8 -44.2 -77.9 -28.7 36.1 36.6 25.0 71 76 A G S S- 0 0 36 136,-0.1 -1,-0.4 -3,-0.0 2,-0.3 -0.939 72.8 -73.7 177.1 176.8 35.9 36.1 28.7 72 77 A F - 0 0 45 -2,-0.3 2,-0.2 -3,-0.1 73,-0.1 -0.659 38.5-134.6 -94.2 149.5 34.3 37.7 31.8 73 78 A E - 0 0 140 71,-0.5 71,-2.7 -2,-0.3 2,-0.1 -0.629 35.1 -87.7 -97.1 160.5 35.5 40.9 33.4 74 79 A K E -B 143 0B 181 -2,-0.2 69,-0.2 69,-0.2 -1,-0.1 -0.373 36.4-160.5 -66.7 143.3 36.0 41.4 37.1 75 80 A A E -B 142 0B 0 67,-2.6 67,-2.4 60,-0.1 -1,-0.1 -0.775 5.8-158.6-130.8 87.0 32.9 42.6 39.0 76 81 A P E -B 141 0B 70 0, 0.0 2,-0.7 0, 0.0 65,-0.3 -0.345 15.3-131.9 -63.3 143.7 33.7 44.2 42.4 77 82 A H - 0 0 13 63,-2.6 4,-0.1 1,-0.2 -2,-0.0 -0.896 7.4-157.4-104.0 111.1 30.8 44.3 44.9 78 83 A D S S+ 0 0 108 -2,-0.7 -1,-0.2 1,-0.1 62,-0.0 0.880 91.4 35.8 -49.0 -44.0 30.3 47.7 46.5 79 84 A I S S- 0 0 60 -3,-0.1 -1,-0.1 1,-0.0 147,-0.1 -0.949 105.1-107.0-113.2 131.6 28.6 46.0 49.3 80 85 A P - 0 0 51 0, 0.0 2,-0.9 0, 0.0 60,-0.2 -0.184 15.0-136.7 -59.3 149.5 29.9 42.5 50.3 81 86 A M - 0 0 7 58,-2.5 60,-0.1 55,-0.2 39,-0.0 -0.806 35.2-158.4-107.0 85.1 28.0 39.4 49.5 82 87 A Y - 0 0 83 -2,-0.9 220,-0.2 1,-0.1 2,-0.1 0.042 9.9-116.6 -59.2 170.1 28.5 37.6 52.9 83 88 A S - 0 0 47 218,-3.0 2,-0.4 0, 0.0 -1,-0.1 -0.389 28.0-112.1 -98.1-179.2 28.2 33.9 53.6 84 89 A L - 0 0 65 218,-0.2 2,-0.1 -2,-0.1 223,-0.1 -0.964 17.5-127.3-122.3 135.8 25.6 32.2 55.8 85 90 A N - 0 0 58 221,-0.5 223,-3.0 -2,-0.4 2,-0.3 -0.483 34.0-130.0 -74.3 150.7 26.2 30.4 59.1 86 91 A D E -c 308 0C 65 221,-0.2 2,-0.4 -2,-0.1 223,-0.2 -0.793 21.1-170.0-111.0 151.3 24.8 26.9 59.2 87 92 A G E -c 309 0C 0 221,-2.0 223,-2.0 -2,-0.3 3,-0.1 -0.990 2.9-177.1-132.4 138.2 22.6 25.0 61.6 88 93 A F + 0 0 120 -2,-0.4 2,-0.3 221,-0.2 -1,-0.1 0.481 61.9 34.1-118.8 -1.9 21.9 21.3 61.2 89 94 A S S > S- 0 0 45 1,-0.1 4,-1.7 222,-0.0 5,-0.1 -0.926 83.6-101.0-147.0 168.8 19.5 20.5 64.0 90 95 A K H > S+ 0 0 110 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.886 123.0 54.0 -57.8 -39.5 16.5 21.8 66.0 91 96 A E H > S+ 0 0 120 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.943 102.8 54.4 -61.7 -49.4 19.0 22.5 68.8 92 97 A D H > S+ 0 0 57 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.879 109.5 50.4 -51.8 -40.4 21.3 24.6 66.5 93 98 A I H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.910 113.0 41.9 -66.4 -46.7 18.3 26.7 65.6 94 99 A F H X S+ 0 0 52 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.828 111.6 58.4 -70.3 -29.9 17.1 27.4 69.1 95 100 A A H X S+ 0 0 19 -4,-2.8 4,-1.6 -5,-0.2 -2,-0.2 0.922 108.5 45.1 -62.1 -45.3 20.8 27.9 70.1 96 101 A F H X S+ 0 0 6 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.898 111.5 52.5 -64.5 -44.3 20.9 30.7 67.4 97 102 A D H X S+ 0 0 10 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.851 107.3 52.5 -62.3 -35.5 17.6 32.2 68.6 98 103 A E H X S+ 0 0 111 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.904 108.8 49.5 -67.6 -39.7 18.9 32.3 72.2 99 104 A R H X S+ 0 0 138 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.827 111.2 50.2 -65.8 -34.4 22.0 34.2 71.1 100 105 A V H X S+ 0 0 3 -4,-1.8 4,-2.6 2,-0.2 5,-0.3 0.914 113.1 45.4 -70.4 -43.9 19.9 36.6 69.1 101 106 A R H X S+ 0 0 105 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.855 110.4 55.3 -67.8 -34.1 17.7 37.2 72.1 102 107 A K H < S+ 0 0 178 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.906 113.9 39.7 -65.7 -40.5 20.7 37.5 74.4 103 108 A A H < S+ 0 0 63 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.908 124.3 37.0 -75.6 -43.1 22.2 40.3 72.2 104 109 A I H < S- 0 0 21 -4,-2.6 -3,-0.2 2,-0.2 -2,-0.2 0.860 97.8-135.3 -78.7 -37.0 18.9 42.2 71.5 105 110 A G S < S+ 0 0 63 -4,-2.6 -3,-0.1 -5,-0.3 -4,-0.1 0.728 72.0 51.5 89.8 23.1 17.3 41.6 74.9 106 111 A K S S- 0 0 122 -5,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 -0.960 97.2 -66.4-175.2 164.1 13.8 40.6 73.8 107 112 A P - 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0 0 89 -5,-3.2 2,-0.4 -8,-0.1 -1,-0.2 -0.542 62.8 -93.5 -98.8 168.2 28.6 15.2 27.2 191 196 A D - 0 0 142 -2,-0.2 -1,-0.1 1,-0.1 -5,-0.0 -0.687 44.6-127.2 -81.8 132.4 29.0 14.9 30.9 192 197 A I - 0 0 84 -2,-0.4 2,-0.4 1,-0.1 -1,-0.1 -0.248 25.1 -99.3 -74.9 166.5 25.7 15.5 32.7 193 198 A F - 0 0 30 -15,-0.2 -1,-0.1 1,-0.1 -11,-0.1 -0.772 21.9-140.3 -90.0 132.3 25.4 18.0 35.6 194 199 A A S S- 0 0 86 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.0 0.809 79.1 -10.6 -59.6 -33.9 25.4 16.5 39.0 195 200 A N S > S- 0 0 52 1,-0.1 4,-1.9 -3,-0.0 3,-0.2 -0.963 76.9 -92.0-158.7 168.7 22.7 18.8 40.3 196 201 A P H > S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.835 119.9 59.2 -56.7 -36.6 20.7 21.9 39.4 197 202 A R H > S+ 0 0 88 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.949 108.9 43.8 -58.5 -49.9 23.2 24.2 41.1 198 203 A N H > S+ 0 0 45 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.856 112.0 54.0 -63.8 -35.6 26.0 23.0 38.9 199 204 A A H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.914 113.1 43.1 -65.1 -41.9 23.7 23.2 35.9 200 205 A A H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.955 116.2 46.5 -66.9 -52.6 22.9 26.9 36.8 201 206 A A H < S+ 0 0 2 -4,-3.0 4,-0.5 1,-0.2 -2,-0.2 0.907 114.3 47.6 -57.1 -46.0 26.6 27.8 37.6 202 207 A G H >< S+ 0 0 10 -4,-2.6 3,-0.7 -5,-0.2 4,-0.2 0.856 110.7 52.2 -65.8 -34.3 27.9 26.1 34.5 203 208 A S H >< S+ 0 0 0 -4,-1.5 3,-1.1 1,-0.2 -1,-0.2 0.875 107.1 52.4 -68.6 -38.6 25.3 27.8 32.3 204 209 A L T 3< S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.510 102.9 58.7 -77.6 -3.8 26.2 31.2 33.7 205 210 A R T < S+ 0 0 142 -3,-0.7 -1,-0.2 -4,-0.5 2,-0.2 0.450 80.7 114.1 -99.5 -5.1 29.9 30.7 32.8 206 211 A Q < - 0 0 58 -3,-1.1 6,-0.1 -4,-0.2 -58,-0.1 -0.469 56.1-156.7 -67.4 132.7 28.9 30.2 29.2 207 212 A L S S+ 0 0 53 -2,-0.2 -138,-1.9 1,-0.1 2,-0.8 0.703 74.1 78.6 -86.5 -21.2 30.3 32.9 27.0 208 213 A D B >> -A 68 0A 45 -140,-0.2 4,-1.4 1,-0.2 3,-1.3 -0.803 64.6-161.8 -91.3 107.8 27.8 32.6 24.1 209 214 A T H 3> S+ 0 0 4 -142,-2.7 4,-1.8 -2,-0.8 -1,-0.2 0.750 86.4 69.0 -60.8 -24.6 24.6 34.3 25.3 210 215 A K H 34 S+ 0 0 85 -143,-0.4 4,-0.3 1,-0.2 -1,-0.3 0.849 104.0 43.2 -61.6 -34.8 22.7 32.4 22.6 211 216 A I H X4 S+ 0 0 54 -3,-1.3 3,-1.3 2,-0.2 4,-0.5 0.896 110.7 52.8 -76.4 -46.0 23.2 29.2 24.5 212 217 A V H >< S+ 0 0 2 -4,-1.4 3,-0.9 1,-0.3 5,-0.4 0.804 100.8 63.1 -60.5 -32.3 22.5 30.7 28.0 213 218 A A T 3< S+ 0 0 12 -4,-1.8 3,-0.4 1,-0.2 -1,-0.3 0.754 104.8 48.2 -64.1 -25.5 19.2 32.0 26.6 214 219 A K T < S+ 0 0 164 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.535 87.2 84.8 -92.4 -9.7 18.3 28.4 26.1 215 220 A R S < S- 0 0 38 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.1 0.530 90.0-134.5 -72.8 -3.4 19.3 27.1 29.5 216 221 A N + 0 0 93 -3,-0.4 2,-0.2 -4,-0.2 -39,-0.1 0.902 37.3 175.9 51.9 50.5 15.9 28.1 31.0 217 222 A L - 0 0 12 -5,-0.4 -63,-0.4 -44,-0.2 2,-0.3 -0.498 7.4-170.0 -83.9 153.8 17.3 29.7 34.1 218 223 A N E -K 172 0D 23 -46,-3.2 -46,-2.0 -2,-0.2 2,-0.3 -0.818 7.0-133.8-134.8 177.4 15.0 31.5 36.6 219 224 A T E -K 171 0D 1 -2,-0.3 2,-0.3 -48,-0.2 -48,-0.2 -0.950 16.6-169.9-141.2 159.2 15.3 33.8 39.7 220 225 A F E -K 170 0D 8 -50,-1.8 -50,-3.6 -2,-0.3 2,-0.4 -0.951 23.7-147.4-142.5 114.8 14.2 34.5 43.2 221 226 A L E +K 169 0D 5 27,-3.0 29,-0.4 -2,-0.3 -52,-0.3 -0.752 22.3 170.7 -87.5 134.3 15.4 37.9 44.7 222 227 A Y E + 0 0 58 -54,-1.7 2,-0.3 -2,-0.4 -53,-0.2 0.476 52.3 31.1-123.9 -5.1 16.0 37.8 48.4 223 228 A T E -K 168 0D 38 -55,-1.9 -55,-2.4 15,-0.1 2,-0.6 -0.997 53.0-138.3-158.8 152.7 17.7 41.1 49.4 224 229 A V E +K 167 0D 9 -2,-0.3 -57,-0.2 -57,-0.2 3,-0.2 -0.949 21.6 173.7-108.8 120.5 18.2 44.8 48.8 225 230 A A E S+ 0 0 22 -59,-2.5 2,-0.6 -2,-0.6 -58,-0.2 0.854 78.8 26.6 -91.7 -47.3 21.9 45.8 49.1 226 231 A D E S-K 166 0D 76 -60,-2.0 -60,-1.7 1,-0.1 -1,-0.3 -0.946 72.5-166.1-121.9 103.8 21.6 49.4 48.0 227 232 A F > - 0 0 56 -2,-0.6 3,-2.4 -3,-0.2 -1,-0.1 0.700 11.0-177.7 -64.5 -25.8 18.1 50.7 48.8 228 233 A G T 3 S- 0 0 47 1,-0.3 -1,-0.2 -65,-0.1 -63,-0.1 -0.432 76.0 -16.9 59.7-123.9 18.2 53.9 46.7 229 234 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.518 106.1 127.4 -89.8 -6.1 14.7 55.6 47.3 230 235 A M < - 0 0 18 -3,-2.4 -3,-0.1 -4,-0.1 8,-0.0 -0.154 47.5-154.0 -56.3 143.4 13.2 52.4 48.7 231 236 A K + 0 0 167 6,-0.1 -1,-0.1 7,-0.0 7,-0.1 0.965 39.3 132.9 -79.2 -85.0 11.4 52.4 52.1 232 237 A A - 0 0 7 5,-0.2 3,-0.1 1,-0.1 -5,-0.0 0.817 25.5-178.7 27.2 119.0 11.4 48.9 53.7 233 238 A K + 0 0 159 1,-0.1 57,-2.3 57,-0.0 58,-0.5 0.400 69.7 44.9-115.1 -4.9 12.4 48.7 57.4 234 239 A T B > S-L 289 0E 6 55,-0.2 4,-2.1 56,-0.1 55,-0.2 -0.947 83.4-116.2-137.9 157.5 12.1 44.9 57.6 235 240 A Q H > S+ 0 0 6 53,-2.2 4,-2.4 -2,-0.3 5,-0.2 0.893 116.5 56.1 -60.7 -40.3 13.2 41.9 55.5 236 241 A F H > S+ 0 0 49 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.885 109.6 46.6 -59.5 -38.8 9.6 40.9 54.9 237 242 A E H > S+ 0 0 78 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.859 107.4 56.8 -70.6 -37.8 9.0 44.4 53.6 238 243 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.927 106.9 50.0 -59.9 -42.7 12.1 44.2 51.4 239 244 A L H X S+ 0 0 5 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.857 112.2 45.9 -64.8 -36.3 10.7 41.1 49.8 240 245 A E H X S+ 0 0 93 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.859 113.8 49.7 -74.8 -33.1 7.3 42.7 49.1 241 246 A E H X S+ 0 0 21 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.758 105.5 56.0 -76.2 -25.4 9.1 45.8 47.8 242 247 A L H <>S+ 0 0 0 -4,-1.8 5,-2.6 2,-0.2 -1,-0.2 0.870 110.7 46.6 -71.0 -37.2 11.3 43.7 45.5 243 248 A S H ><5S+ 0 0 52 -4,-1.3 3,-1.1 3,-0.2 -2,-0.2 0.880 108.3 55.9 -70.4 -39.6 8.2 42.3 44.0 244 249 A A H 3<5S+ 0 0 66 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.873 105.9 49.8 -62.0 -41.0 6.6 45.8 43.7 245 250 A I T 3<5S- 0 0 4 -4,-1.7 -85,-2.0 -86,-0.1 -84,-0.4 0.435 132.8 -84.6 -81.4 1.3 9.4 47.2 41.6 246 251 A G T < 5S+ 0 0 4 -3,-1.1 -3,-0.2 1,-0.3 2,-0.2 0.605 81.6 132.2 112.6 11.1 9.3 44.2 39.2 247 252 A F < - 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