==== 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 1TAE . COMPND 2 MOLECULE: DNA LIGASE, NAD-DEPENDENT; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR K.S.GAJIWALA,C.PINKO . 1284 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 59745.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 900 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 225 17.5 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 . 12 0.9 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 . 88 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 397 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.2 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 5 0 0 7 0 4 2 3 1 3 4 3 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 16 0 7 1 4 8 8 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 . 3 0 0 4 3 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 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 4 A Q 0 0 135 0, 0.0 51,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 96.3 1.8 84.6 48.5 2 5 A P + 0 0 128 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.749 360.0 65.5 -38.1 -38.1 4.8 82.3 49.2 3 6 A L S S- 0 0 57 4,-0.0 2,-0.2 3,-0.0 3,-0.0 -0.765 82.1-140.1 -94.8 136.3 5.7 82.5 45.5 4 7 A T > - 0 0 88 -2,-0.4 4,-2.5 1,-0.1 5,-0.3 -0.592 30.9-102.6 -89.7 158.5 6.8 85.8 44.1 5 8 A L H > S+ 0 0 94 1,-0.2 4,-2.0 -2,-0.2 5,-0.2 0.885 122.9 47.2 -47.6 -45.1 5.6 86.9 40.7 6 9 A T H > S+ 0 0 101 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.937 111.3 49.5 -63.8 -47.9 9.0 86.1 39.2 7 10 A A H > S+ 0 0 37 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.887 114.0 45.9 -58.9 -42.4 9.3 82.6 40.8 8 11 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.855 111.5 51.6 -70.8 -36.8 5.8 81.6 39.7 9 12 A T H X S+ 0 0 49 -4,-2.0 4,-2.1 -5,-0.3 -2,-0.2 0.974 113.3 42.8 -65.3 -53.5 6.3 82.8 36.1 10 13 A T H X S+ 0 0 78 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.904 116.3 50.3 -57.7 -42.5 9.5 81.0 35.6 11 14 A R H X S+ 0 0 58 -4,-1.9 4,-3.1 -5,-0.3 -1,-0.2 0.913 108.0 51.8 -63.1 -44.2 8.1 77.9 37.3 12 15 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.843 110.5 49.8 -62.0 -34.2 5.0 78.0 35.2 13 16 A Q H X S+ 0 0 126 -4,-2.1 4,-2.4 2,-0.2 5,-0.3 0.967 111.8 46.4 -69.0 -53.1 7.2 78.1 32.1 14 17 A E H X S+ 0 0 111 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.949 116.5 47.1 -49.5 -53.4 9.3 75.1 33.2 15 18 A L H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.3 0.880 109.1 53.0 -57.2 -45.1 6.1 73.3 34.1 16 19 A R H X S+ 0 0 19 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.932 114.8 40.2 -59.4 -48.4 4.3 74.2 30.8 17 20 A K H X S+ 0 0 162 -4,-2.4 4,-3.2 2,-0.2 5,-0.2 0.988 116.8 47.9 -64.6 -59.6 7.1 72.8 28.6 18 21 A Q H X S+ 0 0 67 -4,-2.4 4,-2.2 -5,-0.3 -2,-0.2 0.920 117.1 43.8 -45.3 -54.4 7.9 69.7 30.8 19 22 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 -5,-0.3 -1,-0.2 0.931 112.7 51.1 -61.9 -45.5 4.2 68.9 30.9 20 23 A N H X S+ 0 0 36 -4,-2.6 4,-2.2 -5,-0.3 -2,-0.2 0.915 108.8 52.4 -57.7 -44.7 3.6 69.5 27.2 21 24 A Q H X S+ 0 0 92 -4,-3.2 4,-1.7 1,-0.2 -1,-0.2 0.947 110.2 48.3 -55.4 -50.7 6.5 67.3 26.3 22 25 A Y H X S+ 0 0 40 -4,-2.2 4,-1.6 -5,-0.2 -1,-0.2 0.818 108.2 53.7 -62.1 -33.9 5.1 64.5 28.4 23 26 A S H X>S+ 0 0 22 -4,-2.1 4,-2.9 2,-0.2 5,-0.6 0.918 105.8 54.0 -66.8 -42.3 1.6 64.8 26.9 24 27 A H H X5S+ 0 0 78 -4,-2.2 4,-1.0 1,-0.2 5,-0.3 0.913 110.7 45.4 -56.6 -45.2 3.0 64.5 23.5 25 28 A E H <5S+ 0 0 25 -4,-1.7 6,-3.1 1,-0.2 -1,-0.2 0.821 116.6 46.6 -69.8 -30.2 4.7 61.2 24.4 26 29 A Y H <5S+ 0 0 39 -4,-1.6 -2,-0.2 4,-0.2 -1,-0.2 0.813 129.1 18.8 -83.3 -33.3 1.6 59.9 26.1 27 30 A Y H <5S+ 0 0 59 -4,-2.9 -3,-0.2 40,-0.1 -2,-0.2 0.842 128.4 44.0-103.1 -50.3 -1.0 60.7 23.5 28 31 A V S <> - 0 0 125 -2,-0.3 4,-2.0 1,-0.1 3,-0.5 -0.332 38.6-114.0 -65.9 151.8 5.0 57.6 35.5 36 39 A D H 3> S+ 0 0 68 1,-0.2 4,-2.6 2,-0.2 -1,-0.1 0.799 116.3 51.0 -58.9 -31.7 1.4 59.0 35.5 37 40 A Y H 3> S+ 0 0 145 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.786 104.3 56.6 -79.5 -26.5 1.7 60.3 39.0 38 41 A V H <> S+ 0 0 48 -3,-0.5 4,-2.0 2,-0.2 5,-0.2 0.955 111.8 44.3 -65.3 -46.5 4.9 62.1 38.3 39 42 A Y H X S+ 0 0 42 -4,-2.0 4,-3.1 1,-0.2 5,-0.2 0.970 112.7 51.7 -59.5 -53.3 3.0 63.9 35.5 40 43 A D H X S+ 0 0 43 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.818 107.4 52.4 -54.0 -36.4 0.1 64.5 37.8 41 44 A R H X S+ 0 0 173 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.965 113.7 42.4 -65.8 -51.8 2.2 66.0 40.5 42 45 A L H X S+ 0 0 23 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.894 114.1 52.3 -59.4 -43.0 3.8 68.4 38.2 43 46 A Y H X S+ 0 0 45 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.910 106.8 53.5 -60.9 -43.4 0.4 69.2 36.5 44 47 A K H X S+ 0 0 110 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.814 106.7 52.6 -62.1 -32.7 -1.1 69.9 39.9 45 48 A E H X S+ 0 0 69 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.934 107.1 51.2 -70.8 -43.5 1.6 72.4 40.7 46 49 A L H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.950 108.7 52.0 -56.5 -49.4 1.0 74.2 37.4 47 50 A V H X S+ 0 0 43 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.893 108.9 50.7 -55.0 -41.5 -2.7 74.4 38.2 48 51 A D H X S+ 0 0 62 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.938 111.9 46.1 -64.2 -43.8 -1.9 75.9 41.7 49 52 A I H X S+ 0 0 3 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.886 112.9 50.4 -65.0 -38.5 0.4 78.6 40.2 50 53 A E H < S+ 0 0 10 -4,-2.9 7,-0.2 -5,-0.2 -1,-0.2 0.816 112.2 48.1 -68.1 -31.5 -2.3 79.3 37.5 51 54 A T H < S+ 0 0 101 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.835 113.9 45.8 -77.4 -32.0 -4.8 79.6 40.2 52 55 A E H < S+ 0 0 80 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.780 130.6 23.1 -80.0 -26.9 -2.6 81.9 42.3 53 56 A F >< + 0 0 28 -4,-2.1 3,-3.1 -5,-0.2 -1,-0.3 -0.605 66.2 176.8-140.1 75.5 -1.7 84.0 39.3 54 57 A P G > S+ 0 0 68 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.736 77.7 73.8 -50.5 -25.6 -4.4 83.7 36.6 55 58 A D G 3 S+ 0 0 96 1,-0.3 -5,-0.1 -3,-0.1 731,-0.0 0.686 89.6 60.6 -64.1 -17.2 -2.4 86.3 34.6 56 59 A L G < S+ 0 0 17 -3,-3.1 -1,-0.3 -7,-0.2 2,-0.2 0.551 74.8 111.7 -88.6 -9.2 0.1 83.5 33.9 57 60 A I < - 0 0 40 -3,-1.6 3,-0.0 -4,-0.2 -45,-0.0 -0.492 48.5-174.4 -66.6 131.0 -2.4 81.2 32.1 58 61 A T > - 0 0 31 -2,-0.2 3,-1.2 1,-0.1 6,-0.2 -0.857 37.3-111.0-125.4 161.5 -1.5 80.9 28.5 59 62 A P T 3 S+ 0 0 54 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.857 116.5 53.4 -59.8 -35.5 -3.2 79.3 25.5 60 63 A D T 3 S+ 0 0 76 3,-0.1 5,-0.1 2,-0.0 -3,-0.0 0.585 81.4 118.1 -77.8 -9.7 -0.5 76.6 25.2 61 64 A S S X S- 0 0 0 -3,-1.2 3,-2.1 1,-0.2 4,-0.2 -0.296 72.2-128.3 -60.0 138.1 -0.7 75.6 28.8 62 65 A P G > S+ 0 0 5 0, 0.0 3,-1.0 0, 0.0 -1,-0.2 0.702 107.4 69.5 -60.8 -17.2 -1.8 72.0 29.3 63 66 A T G 3 S+ 0 0 11 1,-0.2 240,-0.1 -5,-0.1 -2,-0.1 0.742 100.6 47.9 -71.6 -20.2 -4.5 73.2 31.6 64 67 A Q G < S+ 0 0 40 -3,-2.1 2,-0.3 -6,-0.2 -1,-0.2 0.333 107.3 67.7-100.0 5.5 -6.2 74.7 28.5 65 68 A R < - 0 0 95 -3,-1.0 2,-0.3 -4,-0.2 76,-0.1 -0.922 62.2-149.3-129.8 152.7 -5.9 71.6 26.3 66 69 A V - 0 0 12 74,-0.5 238,-0.0 -2,-0.3 -3,-0.0 -0.879 60.7 -32.1-117.7 151.5 -7.4 68.0 26.3 67 70 A G S S- 0 0 11 -2,-0.3 2,-0.3 74,-0.1 73,-0.3 -0.076 87.4 -84.1 44.7-128.4 -5.8 64.8 25.0 68 71 A G - 0 0 16 71,-2.1 73,-0.2 -41,-0.1 3,-0.1 -0.976 45.8 -53.2-163.9 176.5 -3.4 65.5 22.0 69 72 A K - 0 0 128 -2,-0.3 2,-0.1 1,-0.1 70,-0.1 -0.272 66.4 -96.8 -59.6 142.1 -2.7 65.9 18.4 70 73 A V - 0 0 37 1,-0.1 2,-1.7 74,-0.1 -1,-0.1 -0.361 31.2-112.5 -67.8 136.8 -4.0 63.3 16.0 71 74 A L > - 0 0 55 1,-0.2 3,-2.0 -44,-0.1 -1,-0.1 -0.509 33.0-140.5 -70.3 86.2 -1.8 60.4 14.9 72 75 A S T 3 S+ 0 0 107 -2,-1.7 -1,-0.2 1,-0.3 -2,-0.0 0.621 87.2 74.7 -8.0 -83.2 -1.6 61.4 11.2 73 76 A G T 3 S+ 0 0 55 -3,-0.1 -1,-0.3 72,-0.1 2,-0.1 0.535 90.0 66.8 -10.6 -46.5 -1.7 57.9 9.7 74 77 A F S < S- 0 0 25 -3,-2.0 2,-0.3 1,-0.1 73,-0.1 -0.350 97.8 -92.2 -83.7 168.7 -5.4 57.5 10.4 75 78 A E - 0 0 130 71,-0.5 71,-2.8 1,-0.1 -1,-0.1 -0.609 47.8-101.3 -81.4 139.2 -8.2 59.5 8.8 76 79 A K E -A 145 0A 157 -2,-0.3 69,-0.2 69,-0.2 -1,-0.1 -0.324 32.0-162.2 -61.3 137.2 -9.3 62.7 10.7 77 80 A A E -A 144 0A 0 67,-2.0 67,-2.3 60,-0.1 -1,-0.1 -0.719 6.7-158.2-124.6 82.3 -12.5 62.3 12.7 78 81 A P E -A 143 0A 75 0, 0.0 2,-0.6 0, 0.0 65,-0.3 -0.197 15.8-129.7 -57.1 151.4 -14.0 65.6 13.5 79 82 A H - 0 0 5 63,-2.0 570,-0.1 1,-0.2 4,-0.0 -0.924 9.4-159.1-107.1 115.9 -16.4 65.6 16.5 80 83 A D S S+ 0 0 69 -2,-0.6 569,-0.7 1,-0.2 -1,-0.2 0.873 93.7 34.0 -59.9 -34.4 -19.7 67.3 15.8 81 84 A I S S- 0 0 58 -3,-0.1 -1,-0.2 567,-0.1 147,-0.1 -0.988 104.1-111.3-121.0 125.7 -20.0 67.6 19.6 82 85 A P - 0 0 12 0, 0.0 2,-0.3 0, 0.0 60,-0.2 -0.171 21.9-142.9 -60.8 148.8 -16.7 68.3 21.5 83 86 A M - 0 0 14 58,-2.5 2,-0.2 55,-0.2 -17,-0.1 -0.793 22.3-174.1-106.3 151.2 -15.2 65.7 23.8 84 87 A Y - 0 0 35 -2,-0.3 220,-0.2 1,-0.1 2,-0.1 -0.565 21.9-116.9-130.1-164.5 -13.4 66.8 27.0 85 88 A S - 0 0 30 218,-2.3 2,-0.3 -2,-0.2 -1,-0.1 -0.238 35.3-112.6-115.6-156.4 -11.4 65.5 30.0 86 89 A L - 0 0 46 218,-0.2 2,-0.4 -2,-0.1 223,-0.1 -0.973 19.0-108.6-145.6 156.8 -12.4 65.6 33.6 87 90 A N - 0 0 69 221,-0.4 223,-3.0 -2,-0.3 2,-0.2 -0.731 42.3-132.0 -86.4 136.3 -11.3 67.4 36.8 88 91 A D E -b 310 0B 64 -2,-0.4 2,-0.4 221,-0.2 223,-0.2 -0.614 16.6-161.3 -98.0 152.2 -9.5 65.1 39.2 89 92 A G E +b 311 0B 0 221,-3.1 223,-2.9 -2,-0.2 3,-0.1 -0.966 13.2 175.4-126.6 143.4 -9.8 64.4 42.9 90 93 A F + 0 0 107 -2,-0.4 2,-0.3 221,-0.2 221,-0.1 0.121 65.9 39.3-132.6 19.0 -7.3 62.8 45.3 91 94 A S S > S- 0 0 41 1,-0.1 4,-1.7 0, 0.0 5,-0.2 -0.984 81.7-108.3-164.1 155.9 -8.9 63.2 48.7 92 95 A K H > S+ 0 0 97 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.862 120.0 58.9 -56.9 -32.1 -12.3 62.9 50.4 93 96 A E H > S+ 0 0 149 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.959 99.7 53.1 -63.1 -49.4 -12.0 66.7 50.7 94 97 A D H > S+ 0 0 59 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.887 110.2 50.0 -51.4 -40.6 -11.8 67.2 47.0 95 98 A I H X S+ 0 0 0 -4,-1.7 4,-1.6 1,-0.2 -1,-0.3 0.871 113.4 44.9 -66.3 -38.1 -15.0 65.2 46.6 96 99 A F H X S+ 0 0 71 -4,-1.9 4,-1.9 -3,-0.3 -2,-0.2 0.842 111.8 51.7 -75.4 -33.3 -16.7 67.3 49.3 97 100 A A H X S+ 0 0 24 -4,-3.3 4,-2.3 2,-0.2 -2,-0.2 0.884 107.8 53.1 -69.6 -38.4 -15.4 70.6 47.8 98 101 A F H X S+ 0 0 5 -4,-2.3 4,-2.4 -5,-0.3 -2,-0.2 0.936 109.6 48.1 -61.4 -44.9 -16.8 69.5 44.4 99 102 A D H X S+ 0 0 17 -4,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.884 109.1 55.5 -62.4 -36.5 -20.1 68.9 46.0 100 103 A E H X S+ 0 0 119 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.889 107.8 47.2 -63.3 -42.2 -19.8 72.3 47.7 101 104 A R H X S+ 0 0 141 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.950 112.1 50.1 -64.0 -49.7 -19.3 74.1 44.4 102 105 A V H >X S+ 0 0 1 -4,-2.4 4,-3.1 1,-0.2 3,-0.5 0.930 108.0 52.9 -54.1 -49.2 -22.2 72.3 42.8 103 106 A R H 3X S+ 0 0 62 -4,-2.7 4,-2.9 1,-0.3 5,-0.4 0.880 108.3 51.5 -57.4 -37.0 -24.5 73.1 45.7 104 107 A K H 3< S+ 0 0 68 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.817 114.3 42.8 -69.5 -29.9 -23.6 76.8 45.3 105 108 A A H << S+ 0 0 45 -4,-1.7 -2,-0.2 -3,-0.5 -1,-0.2 0.845 123.2 35.9 -84.4 -36.2 -24.4 76.7 41.5 106 109 A I H < S- 0 0 10 -4,-3.1 -2,-0.2 2,-0.2 -3,-0.2 0.870 98.5-133.3 -84.6 -38.1 -27.6 74.7 41.8 107 110 A G S < S+ 0 0 32 -4,-2.9 -3,-0.2 -5,-0.4 -4,-0.1 0.579 78.1 45.6 95.1 10.4 -28.8 76.2 45.1 108 111 A K S S- 0 0 17 -5,-0.4 -1,-0.3 -6,-0.2 -2,-0.2 -0.964 98.0 -71.6-167.5 170.6 -29.7 72.8 46.7 109 112 A P - 0 0 10 0, 0.0 2,-0.3 0, 0.0 -9,-0.0 -0.455 47.2-155.5 -74.8 151.6 -28.2 69.4 47.2 110 113 A V - 0 0 7 -2,-0.1 2,-0.3 -11,-0.1 -7,-0.1 -0.946 14.4-120.6-129.0 150.5 -28.1 67.1 44.1 111 114 A A - 0 0 13 -2,-0.3 179,-2.0 146,-0.0 180,-0.4 -0.623 29.1-143.9 -84.9 145.4 -28.0 63.3 43.6 112 115 A Y E -CD 258 289B 0 146,-2.4 146,-3.8 -2,-0.3 2,-0.7 -0.891 7.7-140.7-115.1 142.1 -25.0 61.9 41.8 113 116 A C E -CD 257 288B 0 175,-2.7 175,-2.1 -2,-0.4 2,-0.4 -0.893 28.3-156.6 -97.5 118.0 -24.8 59.0 39.4 114 117 A C E +CD 256 287B 0 142,-3.7 142,-2.2 -2,-0.7 2,-0.3 -0.805 17.5 170.2-102.7 141.1 -21.6 57.2 40.3 115 118 A E E - D 0 286B 13 171,-1.9 171,-2.3 -2,-0.4 2,-0.5 -0.901 38.3 -99.8-139.4 165.5 -19.7 55.0 37.9 116 119 A L E - D 0 285B 6 -2,-0.3 2,-1.4 169,-0.2 169,-0.3 -0.792 34.6-123.5 -91.5 128.3 -16.3 53.2 37.8 117 120 A K E - 0 0 46 167,-1.6 166,-2.0 -2,-0.5 2,-0.5 -0.578 30.1-143.5 -71.5 97.6 -13.7 55.1 35.7 118 121 A I E - D 0 282B 6 -2,-1.4 2,-1.3 164,-0.2 164,-0.3 -0.499 11.6-132.0 -65.9 114.1 -12.9 52.2 33.3 119 122 A D + 0 0 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-60,-1.8 1,-0.1 -1,-0.3 -0.917 69.5-169.4-118.0 106.8 -26.4 63.1 20.5 229 232 A F > + 0 0 56 -2,-0.6 3,-2.9 -3,-0.2 -1,-0.1 0.748 10.4 179.8 -63.1 -31.0 -29.6 61.8 21.9 230 233 A G T 3 S- 0 0 44 1,-0.3 -1,-0.2 -65,-0.1 -63,-0.1 -0.449 79.2 -16.9 58.3-127.9 -31.6 61.6 18.6 231 234 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.364 102.6 131.3 -88.5 5.9 -34.9 60.3 19.9 232 235 A M < - 0 0 16 -3,-2.9 -3,-0.1 1,-0.1 8,-0.0 -0.335 42.1-160.6 -61.6 139.7 -33.6 59.1 23.3 233 236 A K + 0 0 159 6,-0.1 -1,-0.1 7,-0.0 7,-0.1 0.413 39.6 131.0-105.4 2.3 -35.8 60.3 26.2 234 237 A A - 0 0 11 1,-0.1 3,-0.1 5,-0.1 365,-0.0 -0.317 29.9-176.1 -60.9 135.9 -33.5 60.0 29.3 235 238 A K + 0 0 123 1,-0.0 57,-2.2 57,-0.0 58,-0.4 0.496 68.2 48.3-106.4 -11.9 -33.5 63.1 31.5 236 239 A T B > S-K 291 0D 3 55,-0.2 4,-2.7 56,-0.1 55,-0.2 -0.926 81.1-121.2-129.7 156.6 -30.8 61.8 34.0 237 240 A Q H > S+ 0 0 5 53,-2.7 4,-1.4 -2,-0.3 5,-0.1 0.817 114.7 57.3 -62.9 -31.8 -27.5 60.1 33.6 238 241 A F H > S+ 0 0 48 52,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.897 110.4 43.1 -68.2 -37.4 -28.8 57.1 35.5 239 242 A E H >> S+ 0 0 45 1,-0.2 4,-2.9 2,-0.2 3,-0.6 0.922 107.6 58.7 -72.6 -44.4 -31.6 56.7 33.0 240 243 A A H 3X S+ 0 0 1 -4,-2.7 4,-3.0 1,-0.3 5,-0.2 0.831 101.8 56.4 -54.0 -33.5 -29.3 57.2 30.0 241 244 A L H 3X S+ 0 0 4 -4,-1.4 4,-1.5 2,-0.2 -1,-0.3 0.902 109.9 44.7 -66.3 -39.1 -27.2 54.3 31.2 242 245 A E H S+ 0 0 0 -4,-3.0 5,-2.9 -5,-0.2 -1,-0.2 0.885 113.8 44.0 -58.7 -39.7 -27.8 53.0 26.2 245 248 A S H ><5S+ 0 0 49 -4,-1.5 3,-2.6 3,-0.2 -2,-0.2 0.967 110.2 55.5 -67.6 -53.5 -28.0 49.4 27.3 246 249 A A H 3<5S+ 0 0 71 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.782 105.9 50.6 -50.6 -36.4 -31.6 49.0 26.1 247 250 A I T 3<5S- 0 0 12 -4,-2.2 -85,-1.9 -5,-0.1 -84,-0.3 0.475 134.0 -85.4 -84.5 -1.0 -30.7 50.1 22.6 248 251 A G T < 5S+ 0 0 31 -3,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.457 83.4 129.0 118.4 -0.9 -27.8 47.6 22.5 249 252 A F < - 0 0 5 -5,-2.9 2,-0.4 -6,-0.2 -1,-0.3 -0.604 59.2-116.4 -89.5 151.5 -24.7 49.1 24.1 250 253 A R - 0 0 85 -94,-0.3 -27,-2.1 -2,-0.2 2,-0.4 -0.700 39.3-174.8 -82.4 131.1 -22.8 47.3 26.7 251 254 A T - 0 0 17 -2,-0.4 -27,-0.1 -29,-0.2 -29,-0.1 -0.977 29.4-103.3-132.1 147.1 -22.8 49.3 30.0 252 255 A N > - 0 0 19 -2,-0.4 3,-0.7 -29,-0.3 -30,-0.1 -0.511 22.1-157.0 -71.7 125.9 -21.1 48.9 33.3 253 256 A P T 3 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -138,-0.0 0.517 77.9 82.1 -78.1 -11.6 -23.4 47.5 36.1 254 257 A E T 3 + 0 0 47 -138,-0.1 17,-0.1 2,-0.0 -140,-0.1 0.616 65.0 124.3 -73.6 -9.1 -21.5 48.8 39.1 255 258 A R < - 0 0 60 -3,-0.7 2,-0.3 -139,-0.1 -140,-0.2 -0.051 39.6-172.9 -49.5 149.0 -23.1 52.2 38.7 256 259 A Q E -C 114 0B 63 -142,-2.2 -142,-3.7 2,-0.0 2,-0.7 -0.984 22.4-134.7-151.0 137.1 -25.0 53.6 41.7 257 260 A L E -C 113 0B 24 -2,-0.3 2,-0.5 -144,-0.2 -144,-0.2 -0.829 26.5-155.9 -94.4 114.6 -27.2 56.7 42.2 258 261 A C E -C 112 0B 0 -146,-3.8 -146,-2.4 -2,-0.7 32,-0.2 -0.801 19.2-169.5-101.6 130.5 -26.2 58.5 45.4 259 262 A Q S S+ 0 0 7 -2,-0.5 2,-0.3 -148,-0.2 -1,-0.1 0.545 76.2 35.8 -87.5 -11.2 -28.6 60.8 47.3 260 263 A S S > S- 0 0 12 -148,-0.1 4,-1.7 1,-0.1 -148,-0.1 -0.974 76.4-123.1-141.6 156.2 -25.9 62.2 49.6 261 264 A I H > S+ 0 0 21 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.801 115.2 59.7 -69.0 -27.4 -22.3 63.1 49.4 262 265 A D H > S+ 0 0 57 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.936 104.3 50.3 -64.1 -42.7 -21.6 60.7 52.2 263 266 A E H > S+ 0 0 38 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.897 106.3 55.7 -61.0 -39.8 -23.0 58.0 50.0 264 267 A V H X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.966 108.9 46.8 -56.0 -52.8 -20.7 59.1 47.1 265 268 A W H X S+ 0 0 35 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.881 111.1 51.0 -57.8 -40.9 -17.7 58.7 49.4 266 269 A A H X S+ 0 0 53 -4,-2.2 4,-3.4 2,-0.2 -1,-0.2 0.912 108.4 52.7 -64.3 -40.5 -18.8 55.3 50.6 267 270 A Y H X S+ 0 0 1 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.917 110.7 48.0 -58.9 -42.8 -19.3 54.2 47.0 268 271 A I H X S+ 0 0 2 -4,-2.4 4,-0.8 -5,-0.2 -2,-0.2 0.923 113.1 47.2 -62.5 -46.7 -15.7 55.4 46.3 269 272 A E H >X S+ 0 0 89 -4,-2.8 4,-0.9 2,-0.2 3,-0.6 0.939 110.8 54.6 -58.5 -50.4 -14.5 53.5 49.4 270 273 A E H >X S+ 0 0 67 -4,-3.4 3,-2.5 1,-0.2 4,-1.8 0.963 110.7 39.9 -48.4 -73.4 -16.4 50.4 48.3 271 274 A Y H 3X S+ 0 0 12 -4,-2.0 4,-0.9 1,-0.3 -1,-0.2 0.590 104.4 69.0 -59.7 -9.8 -15.1 49.9 44.8 272 275 A H H << S+ 0 0 46 -4,-0.8 -1,-0.3 -3,-0.6 4,-0.2 0.778 110.2 36.2 -77.0 -24.8 -11.6 50.8 45.9 273 276 A E H X< S+ 0 0 135 -3,-2.5 3,-0.9 -4,-0.9 4,-0.3 0.914 116.4 48.7 -88.5 -55.6 -11.7 47.5 47.8 274 277 A K H >X S+ 0 0 86 -4,-1.8 3,-2.7 1,-0.2 4,-0.6 0.771 86.2 104.0 -55.0 -25.6 -13.7 45.3 45.4 275 278 A R G >< S+ 0 0 8 -4,-0.9 3,-1.6 -5,-0.3 -1,-0.2 0.728 74.9 49.5 -22.0 -59.7 -11.3 46.7 42.8 276 279 A S G <4 S+ 0 0 85 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.814 102.3 62.7 -59.5 -33.5 -9.2 43.5 42.6 277 280 A T G <4 S+ 0 0 106 -3,-2.7 -1,-0.3 -4,-0.3 -2,-0.2 0.614 86.4 92.6 -69.9 -13.5 -12.2 41.3 42.1 278 281 A L S << S- 0 0 13 -3,-1.6 4,-0.1 -4,-0.6 -101,-0.1 -0.575 74.0-139.1 -83.4 145.8 -13.1 43.1 38.8 279 282 A P S S+ 0 0 78 0, 0.0 -102,-2.3 0, 0.0 -101,-0.5 0.477 85.6 59.3 -81.3 -2.7 -11.8 41.7 35.5 280 283 A Y S S- 0 0 10 -104,-0.2 2,-0.2 -5,-0.2 -2,-0.1 -0.959 88.2-111.1-128.6 146.5 -11.0 45.1 34.2 281 284 A E - 0 0 32 -2,-0.3 -162,-1.9 -106,-0.3 2,-0.4 -0.519 29.5-168.4 -75.6 139.9 -8.7 47.9 35.5 282 285 A I E -D 118 0B 2 -164,-0.3 34,-0.3 -2,-0.2 -164,-0.2 -0.979 14.4-159.1-126.1 139.3 -10.3 51.0 36.8 283 286 A D E - 0 0 19 -166,-2.0 30,-2.4 -2,-0.4 2,-0.3 0.090 65.3 -56.0-106.7 25.0 -8.3 54.1 37.6 284 287 A G E - E 0 312B 0 -167,-0.4 -167,-1.6 28,-0.3 2,-0.4 -0.987 69.5 -56.9 145.1-153.8 -10.8 55.7 39.9 285 288 A I E -DE 116 311B 0 26,-2.4 26,-2.3 -2,-0.3 2,-0.6 -0.978 29.8-144.3-133.1 142.9 -14.4 56.8 40.2 286 289 A V E -DE 115 310B 11 -171,-2.3 -171,-1.9 -2,-0.4 2,-0.7 -0.938 14.1-161.7-111.2 115.3 -16.4 59.2 38.1 287 290 A I E -DE 114 309B 0 22,-3.0 22,-1.5 -2,-0.6 2,-0.4 -0.870 15.1-173.4 -99.0 116.7 -19.0 61.2 40.1 288 291 A K E -DE 113 308B 12 -175,-2.1 -175,-2.7 -2,-0.7 2,-0.6 -0.871 32.7-116.0-116.5 144.1 -21.6 62.8 37.9 289 292 A V E -D 112 0B 0 18,-2.6 -177,-0.2 -2,-0.4 -52,-0.2 -0.647 32.3-149.3 -72.1 116.7 -24.5 65.2 38.6 290 293 A N S S+ 0 0 11 -179,-2.0 -53,-2.7 -2,-0.6 2,-0.5 0.880 71.7 76.1 -60.8 -44.7 -27.4 62.9 37.7 291 294 A E B > -K 236 0D 31 -180,-0.4 4,-1.6 -55,-0.2 3,-0.4 -0.592 64.9-155.7 -77.6 120.8 -29.9 65.5 36.4 292 295 A F H > S+ 0 0 29 -57,-2.2 4,-2.8 -2,-0.5 5,-0.2 0.848 93.0 59.6 -61.6 -38.5 -29.1 66.7 32.9 293 296 A A H > S+ 0 0 63 -58,-0.4 4,-1.3 1,-0.2 -1,-0.2 0.900 110.6 46.2 -58.6 -34.3 -31.0 70.0 33.2 294 297 A L H > S+ 0 0 12 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.834 106.2 55.7 -75.4 -35.0 -28.6 70.6 36.0 295 298 A Q H X S+ 0 0 17 -4,-1.6 4,-2.6 1,-0.2 11,-0.2 0.938 107.6 51.8 -62.4 -42.7 -25.5 69.5 34.1 296 299 A D H < S+ 0 0 124 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.892 108.0 51.9 -59.2 -38.8 -26.5 72.1 31.5 297 300 A E H < S+ 0 0 97 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.911 112.7 44.0 -65.4 -42.5 -26.7 74.7 34.3 298 301 A L H < S+ 0 0 13 -4,-2.3 -2,-0.2 1,-0.1 -1,-0.2 0.841 92.5 177.0 -71.7 -36.3 -23.2 73.8 35.6 299 302 A G < - 0 0 17 -4,-2.6 7,-3.5 -5,-0.2 8,-0.5 -0.097 26.5 -71.0 66.0-163.2 -21.6 73.7 32.1 300 303 A F B -L 305 0E 57 5,-0.3 2,-0.2 395,-0.2 397,-0.0 -0.784 26.7-136.6-126.3 168.4 -18.0 73.1 31.2 301 304 A T - 0 0 41 3,-2.3 5,-0.0 -2,-0.3 400,-0.0 -0.528 54.4 -79.4-111.0-177.2 -14.7 74.9 31.3 302 305 A V S S+ 0 0 17 1,-0.2 -236,-0.1 -2,-0.2 -238,-0.1 0.847 131.1 22.7 -55.3 -29.9 -12.3 74.9 28.4 303 306 A K S S+ 0 0 25 1,-0.2 -218,-2.3 -240,-0.1 -1,-0.2 0.682 124.3 14.4-112.6 -22.4 -11.1 71.5 29.5 304 307 A A S S- 0 0 0 -220,-0.2 -3,-2.3 394,-0.1 -1,-0.2 -0.999 71.0 -92.7-159.4 156.6 -13.8 69.8 31.6 305 308 A P B -L 300 0E 4 0, 0.0 3,-0.4 0, 0.0 -218,-0.3 -0.213 21.8-145.7 -62.8 153.4 -17.5 69.6 32.8 306 309 A R S S+ 0 0 126 -7,-3.5 -6,-0.2 -11,-0.2 -204,-0.1 0.547 94.4 67.8 -96.0 -10.1 -18.4 71.3 36.0 307 310 A W S S+ 0 0 26 -8,-0.5 -18,-2.6 -12,-0.1 2,-0.3 0.132 100.8 48.1 -96.4 20.6 -20.9 68.6 36.8 308 311 A A E - E 0 288B 2 -3,-0.4 -221,-0.4 -20,-0.2 2,-0.3 -0.991 52.6-173.0-155.0 158.8 -18.4 65.8 37.3 309 312 A I E - E 0 287B 4 -22,-1.5 -22,-3.0 -2,-0.3 2,-0.6 -0.969 18.9-137.7-155.4 141.1 -15.2 64.9 39.1 310 313 A A E -bE 88 286B 0 -223,-3.0 -221,-3.1 -2,-0.3 2,-0.6 -0.907 9.1-150.0-106.9 115.5 -12.9 61.9 38.9 311 314 A Y E -bE 89 285B 36 -26,-2.3 -26,-2.4 -2,-0.6 2,-0.3 -0.741 27.8-136.3 -81.0 122.7 -11.5 60.5 42.1 312 315 A K E - E 0 284B 41 -223,-2.9 -28,-0.3 -2,-0.6 -29,-0.0 -0.637 15.6-159.1 -89.9 141.6 -8.2 59.0 41.0 313 316 A F - 0 0 11 -30,-2.4 3,-0.1 -2,-0.3 -223,-0.0 -0.931 22.1-124.6-113.9 132.5 -6.8 55.6 42.1 314 317 A P - 0 0 64 0, 0.0 5,-0.1 0, 0.0 -30,-0.0 -0.470 54.1 -82.9 -69.0 155.7 -3.2 54.8 41.9 315 318 A P > - 0 0 82 0, 0.0 3,-2.9 0, 0.0 4,-0.4 -0.373 35.1-122.0 -60.1 138.1 -2.9 51.6 39.8 316 319 A E G >> S+ 0 0 40 1,-0.3 3,-3.2 -34,-0.3 4,-1.2 0.847 113.5 72.4 -46.8 -34.7 -3.6 48.5 42.0 317 320 A E G >4 S+ 0 0 138 1,-0.3 3,-0.6 2,-0.2 -1,-0.3 0.878 98.4 46.4 -44.1 -45.4 -0.1 47.5 40.8 318 321 A A G <4 S+ 0 0 67 -3,-2.9 -1,-0.3 1,-0.2 -2,-0.2 0.439 112.9 48.8 -81.4 -1.4 1.1 50.3 43.1 319 322 A E G <4 S+ 0 0 87 -3,-3.2 2,-0.4 -4,-0.4 -1,-0.2 0.378 111.0 56.9-113.9 -2.4 -1.2 49.1 45.9 320 323 A T << 0 0 80 -4,-1.2 -1,-0.2 -3,-0.6 0, 0.0 -0.994 360.0 360.0-132.8 123.3 -0.1 45.5 45.6 321 324 A V 0 0 185 -2,-0.4 -3,-0.0 -3,-0.1 -4,-0.0 -0.872 360.0 360.0-137.4 360.0 3.6 44.4 45.8 322 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 323 4 B Q 0 0 139 0, 0.0 51,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.9 -77.2 73.8 55.4 324 5 B P + 0 0 121 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.879 360.0 68.5 -55.8 -39.4 -78.4 71.4 52.6 325 6 B L S S- 0 0 67 4,-0.0 2,-0.2 2,-0.0 3,-0.0 -0.628 82.5-136.5 -84.8 137.3 -77.9 68.5 55.0 326 7 B T > - 0 0 84 -2,-0.3 4,-3.0 1,-0.1 5,-0.3 -0.632 27.2-108.3 -91.6 154.5 -80.2 68.2 58.0 327 8 B L H > S+ 0 0 96 1,-0.2 4,-2.2 -2,-0.2 5,-0.2 0.854 122.3 48.0 -47.8 -39.2 -78.9 67.3 61.5 328 9 B T H > S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 111.8 47.0 -70.6 -42.9 -80.4 63.9 61.1 329 10 B A H > S+ 0 0 44 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.840 115.3 47.4 -68.5 -32.9 -79.1 63.3 57.6 330 11 B A H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.2 0.899 110.9 49.7 -74.4 -43.4 -75.6 64.4 58.7 331 12 B T H X S+ 0 0 46 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.947 112.8 48.9 -59.3 -48.0 -75.5 62.3 61.9 332 13 B T H X S+ 0 0 67 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.890 112.7 46.8 -57.7 -44.5 -76.6 59.3 59.9 333 14 B R H X S+ 0 0 61 -4,-1.6 4,-3.5 2,-0.2 -1,-0.2 0.923 110.1 51.9 -67.7 -44.1 -73.9 59.9 57.2 334 15 B A H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.923 107.6 54.4 -57.1 -43.9 -71.2 60.5 59.8 335 16 B Q H X S+ 0 0 116 -4,-2.5 4,-1.4 -5,-0.2 -1,-0.2 0.899 111.9 43.9 -57.3 -41.4 -72.3 57.2 61.4 336 17 B E H X S+ 0 0 89 -4,-1.7 4,-2.7 -5,-0.2 5,-0.3 0.963 113.5 50.9 -69.0 -49.3 -71.8 55.5 58.0 337 18 B L H X S+ 0 0 0 -4,-3.5 4,-3.6 2,-0.2 5,-0.3 0.902 109.1 48.6 -55.6 -49.2 -68.5 57.2 57.2 338 19 B R H X S+ 0 0 37 -4,-2.9 4,-3.5 2,-0.2 5,-0.3 0.970 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