==== 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 3BAA . 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) . 15947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 68.3 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 18.3 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 . 97 31.1 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 0 1 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 0 145 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.8 5.1 51.5 7.5 2 7 A T > - 0 0 89 1,-0.1 4,-2.7 4,-0.0 5,-0.2 -0.309 360.0-113.6 -75.3 162.2 7.1 54.7 7.8 3 8 A L H > S+ 0 0 89 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.899 119.3 54.3 -61.7 -39.3 10.1 55.0 10.1 4 9 A T H > S+ 0 0 110 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.911 111.7 42.9 -61.6 -43.0 8.0 57.6 12.1 5 10 A A H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.894 114.3 50.5 -70.7 -40.2 5.1 55.2 12.5 6 11 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.849 105.0 58.1 -65.7 -35.6 7.3 52.2 13.3 7 12 A T H X S+ 0 0 64 -4,-2.4 4,-1.2 -5,-0.2 -1,-0.2 0.905 112.6 38.6 -60.9 -45.1 9.2 54.2 16.0 8 13 A T H X S+ 0 0 78 -4,-1.3 4,-1.7 2,-0.2 -2,-0.2 0.929 116.9 50.2 -70.6 -49.4 6.0 54.9 17.9 9 14 A R H X S+ 0 0 63 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.838 104.6 59.2 -59.8 -37.7 4.5 51.5 17.3 10 15 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.929 105.4 48.1 -60.6 -45.5 7.7 49.8 18.5 11 16 A Q H X S+ 0 0 102 -4,-1.2 4,-2.5 1,-0.2 -1,-0.2 0.891 110.3 52.5 -62.5 -38.6 7.5 51.4 21.9 12 17 A E H X S+ 0 0 91 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.921 111.7 46.1 -61.8 -44.7 3.8 50.5 22.2 13 18 A L H X S+ 0 0 0 -4,-2.4 4,-3.5 2,-0.2 5,-0.3 0.918 111.9 50.0 -64.9 -45.8 4.6 46.8 21.4 14 19 A R H X S+ 0 0 33 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.939 112.5 48.5 -57.6 -47.8 7.6 46.7 23.9 15 20 A K H X S+ 0 0 141 -4,-2.5 4,-1.4 -5,-0.2 -2,-0.2 0.933 117.4 40.3 -58.1 -49.2 5.4 48.2 26.6 16 21 A Q H X S+ 0 0 68 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.917 117.7 46.9 -68.0 -46.1 2.6 45.7 26.0 17 22 A L H X S+ 0 0 0 -4,-3.5 4,-2.2 1,-0.2 -2,-0.2 0.865 111.2 51.8 -65.5 -38.0 4.8 42.7 25.4 18 23 A N H X S+ 0 0 45 -4,-2.8 4,-2.2 -5,-0.3 -1,-0.2 0.841 107.4 53.0 -69.1 -31.9 6.9 43.4 28.5 19 24 A Q H X S+ 0 0 83 -4,-1.4 4,-2.1 -5,-0.3 -2,-0.2 0.930 110.9 46.7 -66.9 -43.0 3.8 43.7 30.6 20 25 A Y H X S+ 0 0 41 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.882 112.0 51.1 -63.6 -39.5 2.7 40.2 29.4 21 26 A S H X>S+ 0 0 8 -4,-2.2 4,-3.3 2,-0.2 5,-0.7 0.871 107.4 53.4 -65.1 -38.9 6.2 38.9 30.0 22 27 A H H X>S+ 0 0 54 -4,-2.2 5,-2.0 3,-0.2 4,-1.3 0.921 112.8 43.9 -61.1 -45.6 6.1 40.3 33.6 23 28 A E H <5S+ 0 0 27 -4,-2.1 6,-3.3 3,-0.2 -2,-0.2 0.918 120.6 40.6 -65.9 -44.2 2.8 38.5 34.2 24 29 A Y H <5S+ 0 0 98 -4,-2.7 -2,-0.2 4,-0.2 -3,-0.2 0.927 130.1 22.9 -71.9 -48.8 4.0 35.3 32.6 25 30 A Y H <5S+ 0 0 60 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.832 131.7 33.2 -91.4 -37.6 7.6 35.1 33.9 26 31 A V T <> - 0 0 135 -2,-0.2 3,-1.5 1,-0.1 4,-1.2 -0.384 38.2-111.6 -70.4 152.9 -3.2 33.4 25.7 34 39 A D H 3> S+ 0 0 91 1,-0.3 4,-2.9 2,-0.2 3,-0.3 0.864 114.6 62.5 -54.9 -40.2 0.2 32.7 24.2 35 40 A Y H 3> S+ 0 0 128 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.774 99.8 55.7 -60.0 -25.2 -1.0 33.3 20.6 36 41 A V H <> S+ 0 0 24 -3,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.919 111.2 42.8 -71.1 -44.4 -1.8 36.9 21.6 37 42 A Y H X S+ 0 0 47 -4,-1.2 4,-2.9 -3,-0.3 -2,-0.2 0.933 113.0 53.8 -64.8 -46.0 1.7 37.5 22.8 38 43 A D H X S+ 0 0 90 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.853 107.6 49.4 -58.0 -41.3 3.2 35.6 19.8 39 44 A R H X S+ 0 0 151 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.914 114.9 43.5 -67.0 -43.8 1.3 37.8 17.2 40 45 A L H X S+ 0 0 18 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.883 113.2 53.0 -68.5 -37.9 2.4 41.0 18.9 41 46 A Y H X S+ 0 0 57 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.911 109.1 49.4 -62.3 -43.7 5.9 39.6 19.2 42 47 A K H X S+ 0 0 130 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.892 107.9 53.9 -63.3 -40.2 6.0 38.8 15.5 43 48 A E H X S+ 0 0 62 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.920 110.3 47.1 -60.7 -43.1 4.8 42.3 14.7 44 49 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.901 109.0 53.5 -65.8 -41.6 7.7 43.8 16.7 45 50 A V H X S+ 0 0 48 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.914 107.7 52.0 -59.8 -41.1 10.2 41.5 15.1 46 51 A D H X S+ 0 0 76 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.911 111.2 47.0 -61.7 -42.2 9.0 42.6 11.6 47 52 A I H X S+ 0 0 9 -4,-1.8 4,-2.9 1,-0.2 -2,-0.2 0.929 114.1 46.2 -65.1 -45.6 9.5 46.3 12.7 48 53 A E H < S+ 0 0 9 -4,-2.8 7,-0.2 1,-0.2 -1,-0.2 0.828 110.6 54.0 -66.5 -32.2 12.9 45.7 14.1 49 54 A T H < S+ 0 0 95 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.891 113.7 42.1 -68.4 -39.7 13.9 43.7 11.1 50 55 A E H < S+ 0 0 138 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.901 132.0 23.0 -73.1 -42.9 12.9 46.6 8.8 51 56 A F >< + 0 0 54 -4,-2.9 3,-3.0 -5,-0.2 -1,-0.3 -0.673 66.6 178.0-127.0 77.0 14.4 49.3 11.1 52 57 A P G > S+ 0 0 86 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.706 76.8 74.1 -51.0 -21.4 17.2 47.6 13.2 53 58 A D G 3 S+ 0 0 144 1,-0.3 -5,-0.1 -3,-0.1 -2,-0.0 0.633 87.4 63.9 -68.9 -11.5 17.9 51.1 14.7 54 59 A L G < S+ 0 0 15 -3,-3.0 -1,-0.3 -6,-0.2 2,-0.2 0.553 74.5 111.3 -88.4 -8.8 14.6 50.6 16.6 55 60 A I < - 0 0 65 -3,-1.6 -45,-0.0 -4,-0.2 3,-0.0 -0.473 49.8-173.5 -66.4 133.3 15.9 47.6 18.6 56 61 A T > - 0 0 35 -2,-0.2 3,-1.8 1,-0.1 6,-0.2 -0.872 38.0-109.1-128.0 161.7 16.4 48.6 22.3 57 62 A P T 3 S+ 0 0 83 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.819 119.0 49.2 -58.8 -32.4 17.9 46.9 25.4 58 63 A D T 3 S+ 0 0 20 99,-0.1 99,-0.1 3,-0.0 100,-0.1 0.335 81.3 119.2 -92.5 10.2 14.4 46.4 26.9 59 64 A S X - 0 0 3 -3,-1.8 3,-2.4 1,-0.1 4,-0.2 -0.613 68.1-133.4 -76.4 129.2 12.9 44.9 23.7 60 65 A P G > S+ 0 0 4 0, 0.0 3,-1.0 0, 0.0 4,-0.2 0.632 101.1 72.1 -57.3 -13.1 11.6 41.4 24.4 61 66 A T G > S+ 0 0 12 1,-0.2 3,-0.8 2,-0.1 4,-0.1 0.694 84.9 67.7 -76.5 -16.1 13.3 40.2 21.2 62 67 A Q G X S+ 0 0 79 -3,-2.4 3,-1.8 1,-0.2 -1,-0.2 0.574 74.4 87.3 -79.7 -8.5 16.7 40.6 22.9 63 68 A R G < S+ 0 0 18 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.748 76.3 67.6 -61.9 -24.6 16.0 37.7 25.3 64 69 A V G < S- 0 0 59 -3,-0.8 -1,-0.3 1,-0.2 149,-0.2 0.566 98.3-146.3 -73.7 -7.4 17.3 35.2 22.8 65 70 A G < - 0 0 20 -3,-1.8 -1,-0.2 85,-0.1 145,-0.1 -0.186 29.1-175.5 73.5-168.6 20.8 36.7 23.2 66 71 A G + 0 0 41 1,-0.4 144,-0.1 -3,-0.1 -1,-0.1 0.089 43.8 106.5 165.4 -38.1 23.5 37.0 20.6 67 72 A K - 0 0 121 80,-0.1 142,-2.2 141,-0.1 143,-0.4 -0.303 47.1-158.7 -67.2 150.6 26.7 38.3 22.1 68 73 A V B -A 208 0A 95 140,-0.2 140,-0.2 141,-0.1 2,-0.2 -0.993 11.1-156.5-131.0 120.4 29.7 36.0 22.6 69 74 A L - 0 0 49 138,-2.2 3,-0.1 -2,-0.4 138,-0.1 -0.585 20.2-144.3 -96.3 162.0 32.3 37.1 25.1 70 75 A S S S- 0 0 132 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.627 81.8 -33.1 -93.6 -19.6 35.9 36.1 25.3 71 76 A G S S- 0 0 38 136,-0.1 -1,-0.4 -3,-0.0 2,-0.4 -0.956 71.8 -81.4 177.5 174.5 35.7 36.2 29.1 72 77 A F - 0 0 40 -2,-0.3 2,-0.1 -3,-0.1 73,-0.1 -0.820 35.1-132.1-102.0 135.6 34.1 37.9 32.1 73 78 A E - 0 0 145 71,-0.4 71,-2.8 -2,-0.4 2,-0.1 -0.463 39.1 -91.3 -78.1 155.1 35.3 41.2 33.5 74 79 A K E -B 143 0B 178 69,-0.2 69,-0.2 -2,-0.1 -1,-0.1 -0.404 36.8-155.1 -65.5 143.8 35.7 41.4 37.3 75 80 A A E -B 142 0B 0 67,-2.7 67,-2.9 60,-0.1 -1,-0.1 -0.865 8.6-153.5-126.7 96.7 32.6 42.6 39.1 76 81 A P E -B 141 0B 60 0, 0.0 2,-0.5 0, 0.0 65,-0.3 -0.341 6.7-153.1 -69.0 148.1 33.3 44.3 42.5 77 82 A H - 0 0 7 63,-2.7 4,-0.1 1,-0.1 -2,-0.0 -0.852 10.6-176.5-119.9 88.3 30.7 44.3 45.2 78 83 A D S S+ 0 0 153 -2,-0.5 -1,-0.1 1,-0.2 63,-0.0 0.840 86.1 53.3 -55.8 -33.0 31.6 47.4 47.3 79 84 A I S S- 0 0 73 -3,-0.1 -1,-0.2 61,-0.0 147,-0.0 -0.934 109.9-122.1-100.6 109.2 28.8 46.3 49.6 80 85 A P - 0 0 51 0, 0.0 2,-0.8 0, 0.0 60,-0.2 -0.056 5.5-133.9 -54.2 150.6 29.9 42.7 50.3 81 86 A M - 0 0 14 58,-2.6 39,-0.0 55,-0.2 144,-0.0 -0.874 33.5-160.1-106.9 92.7 27.9 39.6 49.5 82 87 A Y - 0 0 88 -2,-0.8 220,-0.2 1,-0.1 2,-0.2 -0.122 11.0-121.5 -66.9 169.1 28.3 37.7 52.8 83 88 A S - 0 0 62 218,-2.1 2,-0.4 1,-0.0 -1,-0.1 -0.495 30.7-101.0-102.8 178.8 27.7 34.0 53.1 84 89 A L - 0 0 55 -2,-0.2 2,-0.2 218,-0.2 223,-0.1 -0.840 22.5-124.5-108.1 143.9 25.3 32.4 55.5 85 90 A N - 0 0 76 221,-0.4 223,-3.1 -2,-0.4 2,-0.3 -0.575 35.4-127.6 -78.7 146.1 26.0 30.7 58.9 86 91 A D E -c 308 0C 61 -2,-0.2 2,-0.3 221,-0.2 223,-0.2 -0.745 23.2-173.4-106.3 147.8 24.7 27.1 59.0 87 92 A G E -c 309 0C 0 221,-2.7 223,-2.9 -2,-0.3 3,-0.1 -0.962 2.8-178.1-128.8 145.9 22.5 25.3 61.5 88 93 A F + 0 0 122 -2,-0.3 2,-0.3 221,-0.2 221,-0.1 0.448 60.9 33.7-127.4 -1.8 21.8 21.5 61.2 89 94 A S S > S- 0 0 43 1,-0.1 4,-2.0 222,-0.0 5,-0.2 -0.956 82.5-102.7-149.4 165.9 19.4 20.6 64.0 90 95 A K H > S+ 0 0 108 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.867 123.5 58.5 -56.6 -33.9 16.5 21.9 66.0 91 96 A E H > S+ 0 0 128 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.951 103.2 48.1 -59.3 -54.3 19.2 22.5 68.7 92 97 A D H > S+ 0 0 55 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.859 112.3 51.1 -56.0 -38.9 21.3 24.8 66.5 93 98 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.895 111.9 43.7 -68.2 -43.6 18.2 26.8 65.5 94 99 A F H X S+ 0 0 55 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.830 112.5 54.7 -71.9 -29.4 17.0 27.3 69.1 95 100 A A H X S+ 0 0 20 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.909 106.6 51.4 -66.8 -42.2 20.6 28.1 70.1 96 101 A F H X S+ 0 0 4 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.941 110.5 48.4 -59.0 -47.9 20.6 30.8 67.3 97 102 A D H X S+ 0 0 10 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.879 109.4 52.9 -60.9 -39.4 17.4 32.3 68.7 98 103 A E H X S+ 0 0 114 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.927 109.9 47.9 -62.9 -43.3 18.8 32.3 72.2 99 104 A R H X S+ 0 0 126 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.868 112.2 50.4 -64.4 -37.7 21.9 34.1 71.1 100 105 A V H X S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.916 112.5 45.2 -67.7 -43.4 19.7 36.6 69.2 101 106 A R H X S+ 0 0 105 -4,-2.7 4,-2.9 1,-0.2 5,-0.4 0.905 110.4 55.4 -66.9 -38.8 17.5 37.3 72.2 102 107 A K H < S+ 0 0 182 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.912 114.4 39.7 -59.6 -41.9 20.6 37.5 74.4 103 108 A A H < S+ 0 0 60 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.895 122.5 38.9 -75.0 -42.9 22.0 40.3 72.2 104 109 A I H < S- 0 0 19 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.849 97.0-134.4 -78.3 -36.5 18.8 42.2 71.4 105 110 A G S < S+ 0 0 65 -4,-2.9 -3,-0.1 -5,-0.3 -4,-0.1 0.664 73.5 53.0 90.8 17.1 17.2 41.9 74.9 106 111 A K S S- 0 0 121 -5,-0.4 -1,-0.2 -6,-0.2 -2,-0.2 -0.974 97.1 -68.1-169.0 166.6 13.7 40.9 73.8 107 112 A P - 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0 0 82 -5,-3.1 2,-0.3 -6,-0.2 -1,-0.2 -0.554 61.1 -97.5 -96.5 162.0 28.3 15.5 27.1 191 196 A D - 0 0 136 -2,-0.2 -1,-0.1 -3,-0.1 2,-0.1 -0.584 42.2-126.4 -76.2 134.5 28.8 15.2 30.9 192 197 A I - 0 0 84 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 -0.327 23.8-103.8 -77.1 163.6 25.6 15.7 32.8 193 198 A F - 0 0 29 -15,-0.2 -1,-0.1 1,-0.1 -11,-0.1 -0.763 21.9-138.7 -88.4 135.9 25.3 18.2 35.6 194 199 A A S S- 0 0 83 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.0 0.761 78.8 -9.7 -65.3 -26.7 25.3 16.6 39.1 195 200 A N S > S- 0 0 53 1,-0.1 4,-2.0 -17,-0.0 3,-0.2 -0.975 76.5 -92.3-163.8 166.9 22.5 18.8 40.4 196 201 A P H > S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.818 120.0 59.0 -56.8 -34.8 20.5 22.0 39.5 197 202 A R H > S+ 0 0 86 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.953 109.4 42.7 -60.4 -49.7 23.0 24.2 41.4 198 203 A N H > S+ 0 0 56 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.856 112.5 54.0 -64.6 -36.9 25.8 23.1 39.1 199 204 A A H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.908 111.6 44.9 -64.8 -42.3 23.6 23.4 36.0 200 205 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.932 115.9 46.2 -66.8 -46.6 22.7 27.0 36.9 201 206 A A H < S+ 0 0 5 -4,-2.6 4,-0.5 1,-0.2 -2,-0.2 0.901 114.0 48.3 -63.5 -42.8 26.4 27.9 37.7 202 207 A G H >< S+ 0 0 12 -4,-2.9 3,-0.6 1,-0.2 4,-0.4 0.865 110.1 52.4 -66.5 -35.8 27.7 26.2 34.6 203 208 A S H >< S+ 0 0 0 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.902 107.6 50.3 -67.0 -41.5 25.1 27.9 32.4 204 209 A L T 3< S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.549 104.5 61.0 -74.9 -5.0 26.0 31.4 33.8 205 210 A R T < S+ 0 0 141 -3,-0.6 -1,-0.2 -4,-0.5 -2,-0.2 0.530 79.1 110.5 -95.2 -11.3 29.6 30.6 33.0 206 211 A Q < - 0 0 61 -3,-1.2 -58,-0.1 -4,-0.4 6,-0.0 -0.443 58.0-154.1 -67.4 137.3 28.9 30.2 29.3 207 212 A L S S+ 0 0 53 -2,-0.1 -138,-2.2 1,-0.1 2,-0.9 0.710 77.2 77.2 -85.9 -23.3 30.4 32.9 27.1 208 213 A D B >> -A 68 0A 43 -140,-0.2 3,-1.6 1,-0.2 4,-1.4 -0.797 66.0-161.4 -92.8 105.7 27.8 32.6 24.2 209 214 A T H 3> S+ 0 0 3 -142,-2.2 4,-2.5 -2,-0.9 -1,-0.2 0.730 85.8 68.3 -58.1 -24.8 24.6 34.3 25.4 210 215 A K H 34 S+ 0 0 98 -143,-0.4 4,-0.4 2,-0.2 -1,-0.3 0.823 102.2 46.2 -66.3 -28.7 22.6 32.4 22.8 211 216 A I H X4 S+ 0 0 58 -3,-1.6 3,-1.1 2,-0.2 4,-0.3 0.906 111.1 51.4 -77.0 -44.4 23.2 29.2 24.6 212 217 A V H >< S+ 0 0 3 -4,-1.4 3,-2.2 1,-0.3 5,-0.4 0.894 100.7 62.4 -58.8 -42.1 22.4 30.7 28.0 213 218 A A T 3< S+ 0 0 12 -4,-2.5 3,-0.4 1,-0.3 -1,-0.3 0.772 104.7 49.8 -56.0 -26.0 19.1 32.0 26.7 214 219 A K T < S+ 0 0 179 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.494 88.7 82.7 -91.8 -4.7 18.1 28.4 26.1 215 220 A R S < S- 0 0 31 -3,-2.2 -1,-0.2 -4,-0.3 -2,-0.2 0.542 89.4-134.7 -78.4 -6.8 19.0 27.2 29.6 216 221 A N + 0 0 89 -3,-0.4 2,-0.1 -4,-0.3 -39,-0.1 0.917 36.0 176.7 54.0 50.6 15.7 28.3 31.1 217 222 A L - 0 0 12 -5,-0.4 -63,-0.3 -44,-0.1 -64,-0.3 -0.497 5.6-170.5 -80.9 154.4 17.2 29.9 34.2 218 223 A N E -K 172 0D 23 -46,-2.9 -46,-2.4 -2,-0.1 2,-0.3 -0.847 6.0-137.4-137.8 176.5 14.9 31.7 36.7 219 224 A T E -K 171 0D 0 -2,-0.3 2,-0.3 -48,-0.2 -48,-0.2 -0.933 17.4-168.6-142.0 163.5 15.2 33.9 39.8 220 225 A F E -K 170 0D 7 -50,-1.7 -50,-2.6 -2,-0.3 2,-0.3 -0.898 23.3-153.8-147.7 109.3 14.0 34.8 43.3 221 226 A L E +K 169 0D 2 27,-3.3 29,-0.3 -2,-0.3 -52,-0.3 -0.714 22.8 163.8 -90.4 140.1 15.2 38.1 44.7 222 227 A Y E + 0 0 57 -54,-2.2 2,-0.3 -2,-0.3 -53,-0.2 0.427 52.2 27.1-137.1 1.5 15.5 38.5 48.4 223 228 A T E -K 168 0D 33 -55,-2.0 -55,-2.8 15,-0.1 2,-0.4 -0.977 57.1-127.5-157.4 171.5 17.7 41.5 49.4 224 229 A V E -K 167 0D 5 -2,-0.3 3,-0.3 -57,-0.3 -57,-0.3 -0.980 10.6-146.7-127.0 137.8 19.1 44.9 48.4 225 230 A A S S+ 0 0 14 -59,-3.5 2,-0.4 -2,-0.4 -1,-0.1 0.937 97.3 17.7 -65.3 -47.8 22.7 46.1 48.4 226 231 A D - 0 0 95 -60,-0.5 -60,-0.3 1,-0.1 -1,-0.3 -0.949 63.2-164.5-131.6 113.5 21.7 49.6 49.4 227 232 A F + 0 0 64 -2,-0.4 3,-0.2 -3,-0.3 -1,-0.1 0.358 63.0 108.2 -75.3 4.9 18.3 50.2 50.9 228 233 A G S S+ 0 0 57 1,-0.2 -1,-0.2 3,-0.0 -63,-0.1 0.932 79.8 40.7 -47.5 -60.7 18.7 54.0 50.3 229 234 A P S S+ 0 0 65 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.771 109.9 75.0 -61.7 -28.6 16.1 54.2 47.4 230 235 A M - 0 0 17 -4,-0.3 8,-0.1 -3,-0.2 -6,-0.0 -0.509 66.3-146.4 -95.0 159.3 13.6 51.9 49.1 231 236 A K + 0 0 176 -2,-0.2 -1,-0.1 6,-0.1 7,-0.1 0.644 54.4 121.7 -94.1 -18.2 11.2 52.2 52.0 232 237 A A - 0 0 12 5,-0.1 3,-0.1 1,-0.1 -2,-0.1 -0.128 32.0-179.4 -51.5 140.2 11.2 48.7 53.6 233 238 A K + 0 0 153 1,-0.1 57,-2.5 57,-0.0 58,-0.5 0.393 69.3 41.5-118.6 -6.2 12.2 48.6 57.2 234 239 A T B > S-L 289 0E 6 55,-0.2 4,-2.1 56,-0.1 55,-0.2 -0.946 84.5-114.8-138.1 158.8 11.9 44.8 57.7 235 240 A Q H > S+ 0 0 4 53,-2.1 4,-2.3 -2,-0.3 5,-0.2 0.899 116.8 54.7 -61.1 -41.3 12.8 41.8 55.5 236 241 A F H > S+ 0 0 73 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.906 111.0 45.8 -59.4 -41.1 9.2 40.8 55.0 237 242 A E H > S+ 0 0 92 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.850 108.7 56.9 -68.6 -36.8 8.5 44.4 53.8 238 243 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.896 104.8 51.1 -62.3 -40.9 11.6 44.2 51.5 239 244 A L H X S+ 0 0 5 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.906 112.3 46.3 -63.5 -41.5 10.2 41.1 49.8 240 245 A E H X S+ 0 0 109 -4,-1.5 4,-2.4 1,-0.2 -2,-0.2 0.901 113.9 48.7 -67.6 -40.2 6.9 42.8 49.1 241 246 A E H X S+ 0 0 30 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.839 107.4 54.1 -69.2 -35.5 8.7 45.9 47.9 242 247 A L H X>S+ 0 0 0 -4,-2.5 5,-2.6 2,-0.2 4,-0.5 0.890 111.3 47.2 -63.7 -40.1 11.0 43.9 45.6 243 248 A S H ><5S+ 0 0 45 -4,-1.6 3,-1.4 -5,-0.2 -2,-0.2 0.938 108.8 55.3 -65.2 -46.6 7.9 42.4 44.1 244 249 A A H 3<5S+ 0 0 74 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.877 106.9 49.0 -55.2 -42.7 6.3 45.8 43.8 245 250 A I H 3<5S- 0 0 16 -4,-2.2 -85,-0.6 -5,-0.1 -84,-0.3 0.567 131.5 -86.0 -79.0 -6.4 9.2 47.3 41.8 246 251 A G T <<5S+ 0 0 10 -3,-1.4 -3,-0.2 -4,-0.5 2,-0.2 0.497 81.5 126.8 122.8 1.4 9.2 44.3 39.4 247 252 A F < - 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