==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 29-APR-11 3RR5 . COMPND 2 MOLECULE: DNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS SP. 1519; . AUTHOR T.PETROVA,E.Y.BEZSUDNOVA,K.M.BOYKO,A.V.MARDANOV,V.O.POPOV, . 553 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 408 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 18.1 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 . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 41 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 181 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 0 0 3 1 1 2 1 4 3 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 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 PARALLEL BRIDGES PER LADDER . 4 2 1 5 4 1 0 1 1 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 0 0 2 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 12 A S 0 0 78 0, 0.0 112,-2.0 0, 0.0 113,-0.4 0.000 360.0 360.0 360.0-172.3 -27.7 30.4 52.7 2 13 A K B >> -A 112 0A 34 110,-0.3 3,-1.0 1,-0.1 4,-0.6 -0.267 360.0-139.3 -76.7 142.1 -30.2 31.5 50.0 3 14 A Y H 3> S+ 0 0 4 108,-2.7 4,-2.1 1,-0.3 109,-0.2 0.505 98.5 83.7 -69.4 -5.8 -30.1 31.0 46.2 4 15 A S H 3> S+ 0 0 41 107,-0.4 4,-2.5 2,-0.2 -1,-0.3 0.964 86.7 49.3 -54.8 -56.2 -31.4 34.5 46.4 5 16 A E H <> S+ 0 0 89 -3,-1.0 4,-2.4 1,-0.2 -1,-0.2 0.829 108.7 54.3 -57.6 -35.1 -27.9 35.9 46.8 6 17 A L H X S+ 0 0 4 -4,-0.6 4,-2.7 2,-0.2 -1,-0.2 0.931 108.5 47.3 -64.1 -45.9 -26.8 33.7 43.8 7 18 A A H X S+ 0 0 5 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.882 109.5 55.1 -63.3 -39.2 -29.5 35.2 41.6 8 19 A D H X S+ 0 0 94 -4,-2.5 4,-2.8 2,-0.2 3,-0.3 0.943 108.4 48.0 -55.8 -51.0 -28.4 38.7 42.8 9 20 A L H X S+ 0 0 7 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.986 108.8 52.3 -54.7 -58.2 -24.9 38.0 41.7 10 21 A Y H X S+ 0 0 3 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.784 111.9 50.4 -49.6 -28.4 -26.1 36.7 38.3 11 22 A R H X S+ 0 0 46 -4,-1.6 4,-2.4 -3,-0.3 -1,-0.2 0.985 110.7 44.2 -71.4 -62.3 -27.9 40.0 38.1 12 23 A R H X S+ 0 0 148 -4,-2.8 4,-1.5 1,-0.2 -2,-0.2 0.927 115.3 51.7 -46.8 -52.0 -25.0 42.3 39.0 13 24 A L H < S+ 0 0 0 -4,-3.0 3,-0.4 1,-0.2 -1,-0.2 0.901 108.2 49.2 -52.0 -50.9 -22.8 40.3 36.6 14 25 A E H < S+ 0 0 85 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.903 107.2 57.2 -58.3 -42.5 -25.3 40.6 33.7 15 26 A K H < S+ 0 0 190 -4,-2.4 2,-0.3 -5,-0.1 -1,-0.2 0.848 99.6 69.5 -57.4 -38.4 -25.5 44.4 34.3 16 27 A T < - 0 0 19 -4,-1.5 6,-0.0 -3,-0.4 -1,-0.0 -0.665 50.3-171.1 -98.1 138.0 -21.8 45.0 33.9 17 28 A T + 0 0 135 -2,-0.3 2,-0.8 1,-0.0 -1,-0.1 0.405 64.8 105.3 -87.7 -2.0 -19.6 44.8 30.8 18 29 A L >> - 0 0 88 1,-0.2 4,-2.6 -5,-0.1 3,-0.5 -0.734 54.0-165.3 -97.1 108.4 -16.6 45.3 33.1 19 30 A K H 3> S+ 0 0 157 -2,-0.8 4,-2.6 1,-0.2 -1,-0.2 0.851 91.3 57.2 -54.9 -41.1 -14.4 42.2 33.8 20 31 A T H 3> S+ 0 0 96 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.905 111.2 43.7 -59.2 -39.7 -12.7 43.9 36.8 21 32 A L H <> S+ 0 0 57 -3,-0.5 4,-3.2 2,-0.2 -2,-0.2 0.923 108.1 56.3 -70.5 -45.9 -16.1 44.5 38.3 22 33 A K H X S+ 0 0 30 -4,-2.6 4,-2.5 2,-0.2 5,-0.3 0.919 110.1 49.1 -47.5 -42.4 -17.3 41.0 37.5 23 34 A T H X S+ 0 0 13 -4,-2.6 4,-3.1 -5,-0.2 -2,-0.2 0.987 109.8 49.9 -59.5 -57.9 -14.2 40.0 39.5 24 35 A K H X S+ 0 0 94 -4,-2.6 4,-3.2 2,-0.2 -2,-0.2 0.908 113.1 47.0 -46.4 -51.2 -15.1 42.3 42.4 25 36 A F H X S+ 0 0 31 -4,-3.2 4,-2.8 2,-0.2 5,-0.3 0.966 113.8 43.9 -59.6 -60.2 -18.6 40.9 42.5 26 37 A V H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.918 116.9 51.1 -48.1 -47.7 -17.7 37.2 42.5 27 38 A A H X S+ 0 0 0 -4,-3.1 4,-2.2 -5,-0.3 -2,-0.2 0.923 109.8 47.2 -52.0 -56.1 -15.0 38.1 45.0 28 39 A D H X S+ 0 0 54 -4,-3.2 4,-0.7 1,-0.3 -1,-0.2 0.898 113.2 48.5 -58.2 -47.5 -17.3 39.9 47.4 29 40 A F H < S+ 0 0 37 -4,-2.8 3,-0.3 -5,-0.2 -1,-0.3 0.780 106.7 57.5 -63.7 -31.3 -19.9 37.2 47.3 30 41 A L H >< S+ 0 0 0 -4,-1.7 3,-2.7 -5,-0.3 -2,-0.2 0.949 100.3 57.4 -63.9 -45.9 -17.2 34.6 47.9 31 42 A K H 3< S+ 0 0 89 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.755 103.4 55.2 -57.1 -21.1 -16.2 36.4 51.1 32 43 A K T 3< S+ 0 0 143 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.497 86.6 111.0 -90.0 -1.0 -19.8 35.9 52.2 33 44 A T < - 0 0 11 -3,-2.7 2,-0.2 -4,-0.2 -3,-0.0 -0.593 62.6-136.4 -87.3 129.6 -19.7 32.1 51.7 34 45 A P >> - 0 0 49 0, 0.0 3,-1.2 0, 0.0 4,-0.8 -0.507 32.2-107.1 -73.8 150.1 -19.8 29.6 54.6 35 46 A D T 34 S+ 0 0 95 1,-0.3 4,-0.4 2,-0.2 166,-0.1 0.622 112.6 67.1 -60.0 -19.2 -17.4 26.7 54.3 36 47 A E T >4 S+ 0 0 141 1,-0.2 3,-0.6 2,-0.1 -1,-0.3 0.946 109.0 35.8 -68.4 -43.0 -20.0 24.2 53.5 37 48 A L G X> S+ 0 0 9 -3,-1.2 4,-3.8 1,-0.2 3,-0.9 0.587 90.0 96.0 -86.4 -9.3 -20.8 25.8 50.1 38 49 A L G 3< S+ 0 0 0 -4,-0.8 -1,-0.2 1,-0.3 162,-0.2 0.797 90.3 43.4 -54.4 -33.0 -17.2 26.8 49.4 39 50 A E G <4 S+ 0 0 49 -3,-0.6 4,-0.4 -4,-0.4 158,-0.3 0.737 121.3 41.6 -81.7 -25.1 -16.7 23.6 47.3 40 51 A V T <> S+ 0 0 16 -3,-0.9 4,-1.7 -4,-0.3 -2,-0.2 0.861 102.2 67.1 -84.6 -42.1 -20.2 24.0 45.7 41 52 A V H X S+ 0 0 5 -4,-3.8 4,-3.3 1,-0.2 5,-0.2 0.862 91.5 55.1 -57.2 -50.8 -20.3 27.7 45.0 42 53 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.922 109.3 48.0 -53.9 -49.4 -17.6 28.2 42.3 43 54 A Y H >>S+ 0 0 11 -4,-0.4 5,-3.0 1,-0.2 4,-0.9 0.929 112.3 50.5 -57.5 -44.1 -19.0 25.6 39.9 44 55 A L H ><5S+ 0 0 4 -4,-1.7 3,-1.4 1,-0.2 -1,-0.2 0.941 107.2 54.4 -54.7 -49.3 -22.5 27.3 40.5 45 56 A I H 3<5S+ 0 0 0 -4,-3.3 -1,-0.2 1,-0.3 121,-0.2 0.839 106.9 50.4 -54.2 -35.1 -20.9 30.6 39.7 46 57 A L H 3<5S- 0 0 22 -4,-1.9 -1,-0.3 -3,-0.3 118,-0.2 0.612 122.3-110.7 -81.1 -10.2 -19.6 29.2 36.4 47 58 A G T <<5S+ 0 0 5 -3,-1.4 115,-0.3 -4,-0.9 -3,-0.2 0.712 85.4 105.0 90.5 20.5 -23.1 27.9 35.7 48 59 A K < - 0 0 56 -5,-3.0 -1,-0.4 -6,-0.2 -2,-0.1 -0.646 59.0-150.8-121.1-179.9 -22.1 24.3 36.1 49 60 A V S S+ 0 0 16 1,-0.4 -5,-0.2 -2,-0.2 -6,-0.2 0.674 77.3 21.1-119.4 -52.7 -22.7 21.8 38.9 50 61 A F S S- 0 0 14 -7,-0.1 -1,-0.4 6,-0.1 -10,-0.0 -0.755 90.4 -84.3-118.3 164.0 -19.7 19.4 38.6 51 62 A P > - 0 0 20 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.287 40.6-111.0 -60.4 155.0 -16.2 19.6 37.1 52 63 A D T 3 S+ 0 0 114 1,-0.3 221,-0.3 142,-0.2 218,-0.0 0.760 122.0 54.5 -61.1 -24.2 -15.7 18.9 33.4 53 64 A W T 3 S+ 0 0 40 219,-0.2 2,-0.4 141,-0.2 -1,-0.3 0.302 83.4 107.0 -93.7 4.5 -13.9 15.7 34.6 54 65 A D < - 0 0 29 -3,-2.2 219,-0.1 1,-0.1 -4,-0.1 -0.736 64.4-147.1 -79.7 134.6 -16.8 14.5 36.7 55 66 A E S S+ 0 0 155 -2,-0.4 2,-0.2 217,-0.1 -1,-0.1 0.686 72.6 96.9 -74.9 -20.6 -18.6 11.6 35.1 56 67 A R + 0 0 87 -5,-0.1 2,-0.3 -3,-0.0 -6,-0.1 -0.503 45.5 162.9 -68.2 134.1 -21.9 12.8 36.5 57 68 A E - 0 0 161 67,-0.3 2,-0.4 -2,-0.2 -2,-0.0 -0.947 40.2-119.3-146.3 139.5 -24.2 14.9 34.3 58 69 A L - 0 0 27 -2,-0.3 66,-0.2 1,-0.1 65,-0.1 -0.639 25.0-140.9 -74.8 131.9 -27.9 15.6 34.8 59 70 A G + 0 0 39 64,-0.4 2,-0.5 -2,-0.4 -1,-0.1 0.391 49.2 137.6 -77.1 7.7 -29.7 14.2 31.8 60 71 A V - 0 0 10 98,-0.1 -2,-0.1 4,-0.1 2,-0.0 -0.389 29.1-172.2 -85.1 113.8 -32.2 16.9 31.1 61 72 A G > - 0 0 37 -2,-0.5 4,-2.9 1,-0.1 5,-0.2 -0.214 39.6-100.1 -83.4 177.2 -33.1 18.2 27.6 62 73 A E H > S+ 0 0 53 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.965 122.4 45.5 -65.1 -53.5 -35.3 21.2 26.8 63 74 A K H > S+ 0 0 61 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.817 116.5 48.6 -60.6 -32.8 -38.5 19.3 25.9 64 75 A L H >> S+ 0 0 34 2,-0.2 4,-1.4 1,-0.2 3,-0.5 0.900 111.5 48.1 -69.3 -43.8 -37.8 17.2 29.1 65 76 A L H 3X S+ 0 0 14 -4,-2.9 4,-1.7 1,-0.2 -2,-0.2 0.757 101.3 68.0 -66.8 -24.4 -37.3 20.4 31.1 66 77 A I H 3X S+ 0 0 19 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.902 101.3 47.0 -58.5 -42.1 -40.5 21.6 29.4 67 78 A K H X S+ 0 0 26 -4,-1.7 4,-2.4 -5,-0.2 3,-2.1 0.987 107.7 53.6 -66.5 -57.6 -41.7 23.3 34.3 70 81 A S H 3X S+ 0 0 17 -4,-2.5 4,-5.0 1,-0.3 5,-0.2 0.819 104.8 52.2 -48.4 -47.1 -45.3 22.7 33.2 71 82 A M H 3< S+ 0 0 111 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.649 113.9 44.3 -75.2 -13.5 -46.3 20.7 36.3 72 83 A A H <4 S+ 0 0 32 -3,-2.1 -1,-0.3 -4,-0.5 -2,-0.2 0.798 125.9 35.0 -81.8 -39.1 -45.0 23.5 38.5 73 84 A T H < S- 0 0 24 -4,-2.4 -2,-0.2 2,-0.2 -3,-0.2 0.887 89.8-135.5 -81.1 -45.6 -46.6 26.0 36.2 74 85 A G < + 0 0 69 -4,-5.0 -3,-0.1 1,-0.4 -4,-0.1 -0.023 68.4 124.4 96.8 -23.4 -49.9 24.5 35.0 75 86 A V - 0 0 8 -5,-0.2 -1,-0.4 -6,-0.2 -2,-0.2 -0.514 62.7-125.7 -73.3 129.0 -48.9 25.9 31.6 76 87 A P > - 0 0 72 0, 0.0 4,-1.9 0, 0.0 3,-0.4 -0.335 19.3-115.2 -69.7 156.6 -48.8 23.2 28.9 77 88 A E H > S+ 0 0 51 1,-0.2 4,-1.4 2,-0.2 -10,-0.1 0.532 117.6 66.3 -67.8 -8.1 -45.6 22.7 26.8 78 89 A K H > S+ 0 0 81 2,-0.2 4,-0.6 3,-0.1 -1,-0.2 0.917 109.0 33.2 -72.4 -49.9 -47.9 23.9 24.0 79 90 A E H > S+ 0 0 39 -3,-0.4 4,-3.0 2,-0.2 -2,-0.2 0.676 116.7 58.7 -80.1 -20.2 -48.2 27.4 25.5 80 91 A I H X S+ 0 0 25 -4,-1.9 4,-2.9 2,-0.3 5,-0.3 0.965 103.8 48.3 -71.4 -53.9 -44.7 27.2 26.8 81 92 A E H < S+ 0 0 68 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.765 118.6 44.6 -52.6 -27.2 -43.2 26.6 23.3 82 93 A N H >X S+ 0 0 120 -4,-0.6 3,-1.3 2,-0.2 4,-0.9 0.872 109.8 54.0 -76.9 -46.3 -45.5 29.6 22.6 83 94 A S H 3X S+ 0 0 45 -4,-3.0 4,-0.6 1,-0.3 -2,-0.2 0.764 113.6 42.4 -61.1 -29.2 -44.3 31.4 25.8 84 95 A I H 3X S+ 0 0 18 -4,-2.9 4,-1.5 1,-0.1 -1,-0.3 0.460 99.5 76.6 -96.2 -2.0 -40.7 31.0 24.7 85 96 A K H <4 S+ 0 0 70 -3,-1.3 -2,-0.2 -5,-0.3 -1,-0.1 0.812 97.8 42.0 -78.4 -32.7 -41.6 32.0 21.1 86 97 A D H < S+ 0 0 122 -4,-0.9 -2,-0.1 1,-0.1 -1,-0.1 0.952 119.1 42.8 -72.9 -51.4 -41.9 35.7 21.7 87 98 A T H < S- 0 0 58 -4,-0.6 -2,-0.2 2,-0.1 -3,-0.1 0.879 87.3-143.3 -65.8 -48.5 -38.9 36.1 24.0 88 99 A G S < S+ 0 0 67 -4,-1.5 2,-0.5 1,-0.1 -1,-0.1 0.108 72.4 90.4 99.0 -19.9 -36.3 34.0 22.2 89 100 A D > - 0 0 31 1,-0.2 4,-1.5 2,-0.0 3,-0.3 -0.951 66.1-148.5-117.1 124.3 -34.8 32.7 25.5 90 101 A L H >> S+ 0 0 86 -2,-0.5 4,-2.4 1,-0.2 3,-1.3 0.960 100.1 45.7 -45.7 -68.6 -36.0 29.6 27.3 91 102 A G H 3> S+ 0 0 1 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.735 106.1 63.5 -54.1 -26.6 -35.3 30.7 30.8 92 103 A E H 3> S+ 0 0 55 -3,-0.3 4,-1.5 2,-0.2 -1,-0.3 0.888 108.6 39.1 -65.0 -42.0 -36.9 34.0 30.0 93 104 A S H < S+ 0 0 18 -4,-2.3 3,-1.0 -5,-0.3 4,-0.4 0.964 110.2 35.2 -50.3 -64.1 -39.1 33.1 34.3 96 107 A L H >X S+ 0 0 129 -4,-1.5 3,-1.3 1,-0.3 4,-0.8 0.745 104.8 68.3 -73.4 -30.2 -42.4 34.8 33.8 97 108 A A H 3X S+ 0 0 21 -4,-2.2 4,-0.6 1,-0.3 3,-0.4 0.782 95.0 60.6 -57.5 -27.7 -44.7 31.7 33.8 98 109 A L H << S+ 0 0 29 -3,-1.0 4,-0.3 -4,-0.9 -1,-0.3 0.778 94.7 62.5 -71.5 -26.8 -43.8 31.4 37.5 99 110 A K H <4 S+ 0 0 42 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.791 100.2 52.4 -68.7 -30.0 -45.4 34.8 38.0 100 111 A K H < S+ 0 0 131 -4,-0.8 -1,-0.2 -3,-0.4 -2,-0.2 0.660 111.4 45.9 -79.2 -19.8 -48.7 33.3 36.9 101 112 A R S >X S+ 0 0 19 -4,-0.6 4,-1.9 -3,-0.2 3,-0.7 0.504 100.7 71.9 -90.2 -8.2 -48.2 30.6 39.4 102 113 A K T 34 S+ 0 0 78 -4,-0.3 -2,-0.2 1,-0.3 -1,-0.1 0.460 97.8 46.5 -86.1 -6.0 -47.2 33.4 41.8 103 114 A Q T 34 S+ 0 0 97 -3,-0.2 -1,-0.3 -5,-0.1 -2,-0.1 0.336 130.5 22.2 -97.8 2.0 -50.9 34.4 41.9 104 115 A K T <4 S+ 0 0 74 -3,-0.7 -2,-0.2 -5,-0.1 -3,-0.1 0.834 85.0 75.9-124.9 -69.9 -51.6 30.7 42.5 105 116 A S < - 0 0 72 -4,-1.9 2,-0.3 -33,-0.1 -3,-0.1 0.806 55.5-116.7 -70.5 -76.0 -49.9 27.7 43.7 106 117 A F + 0 0 88 38,-0.2 -1,-0.1 -5,-0.2 -2,-0.0 -0.962 42.0 20.2 179.9 173.8 -49.0 26.5 47.2 107 118 A F + 0 0 104 -2,-0.3 2,-0.2 1,-0.0 38,-0.0 0.384 59.4 48.2 49.9-123.8 -46.8 25.5 50.0 108 119 A S - 0 0 66 2,-0.0 -2,-0.1 1,-0.0 -1,-0.0 -0.591 49.9 -50.8-132.6 144.5 -43.3 26.0 50.9 109 120 A Q - 0 0 57 -2,-0.2 2,-0.0 2,-0.0 -1,-0.0 0.790 48.9 -79.6 69.3 149.3 -39.9 27.3 51.6 110 121 A P - 0 0 95 0, 0.0 2,-0.6 0, 0.0 36,-0.1 -0.267 46.0-114.5 -66.0 163.7 -37.0 29.4 50.3 111 122 A L - 0 0 7 4,-0.0 -108,-2.7 34,-0.0 -107,-0.4 -0.964 36.8-171.9-102.8 116.5 -34.6 27.9 47.9 112 123 A T B > -A 2 0A 41 -2,-0.6 4,-2.0 -110,-0.3 3,-0.5 -0.828 34.3-117.3-106.0 149.5 -31.2 27.7 49.5 113 124 A I H > S+ 0 0 7 -112,-2.0 4,-3.0 -2,-0.3 5,-0.3 0.867 113.4 60.9 -52.8 -41.2 -28.1 26.6 47.6 114 125 A K H > S+ 0 0 84 -113,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.931 107.8 44.2 -48.8 -53.3 -27.7 23.5 49.8 115 126 A R H > S+ 0 0 82 -3,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.927 113.5 49.2 -57.7 -52.3 -31.1 22.2 48.6 116 127 A V H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.874 111.9 48.6 -60.2 -42.6 -30.5 23.0 44.9 117 128 A Y H >X S+ 0 0 53 -4,-3.0 4,-2.6 -5,-0.2 3,-0.6 0.988 111.5 50.6 -59.2 -55.6 -27.1 21.4 44.9 118 129 A S H 3X S+ 0 0 31 -4,-2.6 4,-2.7 1,-0.3 -2,-0.2 0.882 110.6 49.2 -45.5 -49.8 -28.6 18.3 46.6 119 130 A T H 3X S+ 0 0 14 -4,-2.8 4,-2.4 1,-0.2 -1,-0.3 0.846 109.5 51.5 -62.1 -38.4 -31.4 18.1 44.0 120 131 A F H S- 0 0 63 1,-0.2 3,-0.6 -2,-0.2 4,-0.3 -0.028 102.7 -19.0 65.4-144.7 -32.0 3.1 34.7 129 140 A E T 3 S+ 0 0 201 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.852 134.3 48.7 -73.0 -40.3 -35.7 2.3 33.8 130 141 A G T 3> S+ 0 0 51 -3,-0.3 4,-0.7 1,-0.1 -1,-0.2 0.048 90.6 108.7 -89.1 26.5 -37.3 4.7 36.3 131 142 A S H X> + 0 0 23 -3,-0.6 4,-1.6 1,-0.2 3,-0.9 0.997 60.4 42.3 -78.2 -75.5 -35.1 7.6 35.3 132 143 A Q H 3> S+ 0 0 86 1,-0.3 4,-1.9 -4,-0.3 -1,-0.2 0.660 115.0 50.0 -61.8 -22.8 -36.3 10.6 33.3 133 144 A D H 3> S+ 0 0 116 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.880 106.4 54.5 -77.5 -41.9 -39.6 11.0 35.2 134 145 A R H < S+ 0 0 6 -4,-1.8 3,-1.9 -3,-0.2 -2,-0.2 0.976 108.8 61.3 -65.6 -55.8 -37.6 22.2 43.1 143 154 A F H >< S+ 0 0 34 -4,-2.9 3,-1.9 1,-0.3 -2,-0.2 0.688 89.6 66.9 -51.1 -34.6 -39.6 24.7 41.0 144 155 A M T 3< S+ 0 0 63 -4,-2.0 -1,-0.3 1,-0.3 -38,-0.2 0.879 104.3 45.7 -55.5 -38.1 -42.6 25.1 43.4 145 156 A D T < S+ 0 0 15 -3,-1.9 2,-0.4 -4,-0.4 -1,-0.3 0.278 95.8 114.9 -89.3 9.7 -40.4 26.8 45.9 146 157 A A < - 0 0 18 -3,-1.9 -3,-0.0 -4,-0.1 -37,-0.0 -0.735 61.7-137.7 -96.4 128.0 -38.7 29.1 43.3 147 158 A Q > - 0 0 125 -2,-0.4 4,-2.5 1,-0.1 -48,-0.1 -0.434 36.4-113.7 -62.0 148.3 -38.8 32.9 42.8 148 159 A P H > S+ 0 0 47 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.780 119.0 56.9 -65.3 -23.3 -39.2 33.6 39.0 149 160 A E H >> S+ 0 0 50 2,-0.2 4,-1.4 1,-0.2 3,-0.9 0.998 108.8 42.9 -55.2 -71.2 -35.7 35.0 39.2 150 161 A E H 3> S+ 0 0 10 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.773 106.5 65.6 -46.2 -39.8 -34.2 31.9 40.5 151 162 A G H 3X S+ 0 0 7 -4,-2.5 4,-2.0 1,-0.2 -1,-0.3 0.938 101.1 46.9 -51.1 -54.2 -36.3 29.9 38.1 152 163 A K H S+ 0 0 7 -4,-2.4 5,-1.8 2,-0.2 4,-1.3 0.809 113.4 56.0 -71.1 -30.3 -30.0 27.8 32.3 157 168 A T H ><5S+ 0 0 6 -4,-2.8 3,-1.3 -5,-0.2 -2,-0.2 0.996 108.5 47.1 -58.2 -59.6 -27.8 26.0 34.8 158 169 A V H 3<5S+ 0 0 9 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.889 118.0 41.0 -48.2 -46.5 -29.6 22.8 34.1 159 170 A L H 3<5S- 0 0 51 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.647 109.7-121.0 -81.7 -10.6 -29.4 23.3 30.3 160 171 A G T <<5S+ 0 0 62 -3,-1.3 3,-0.2 -4,-1.3 -3,-0.2 0.605 82.2 119.8 83.0 13.3 -25.8 24.5 30.5 161 172 A T < + 0 0 67 -5,-1.8 -4,-0.2 -6,-0.2 -5,-0.1 0.171 28.0 133.3 -93.6 12.8 -27.1 27.7 28.9 162 173 A M - 0 0 9 -6,-0.8 -1,-0.2 -115,-0.3 -5,-0.1 0.703 38.2-166.1 -46.4 -52.2 -26.0 30.1 31.8 163 174 A R + 0 0 154 -3,-0.2 -1,-0.1 -117,-0.2 -116,-0.1 0.869 26.3 155.5 61.1 41.2 -24.2 33.1 30.2 164 175 A T - 0 0 10 -118,-0.2 3,-0.1 2,-0.2 -117,-0.1 0.874 51.4-131.2 -59.8 -37.6 -22.8 34.4 33.5 165 176 A G S S+ 0 0 41 1,-0.2 2,-0.7 -119,-0.1 -1,-0.1 0.343 72.1 118.4 91.7 -1.0 -20.0 36.2 31.7 166 177 A V + 0 0 10 -121,-0.2 -1,-0.2 4,-0.1 -2,-0.2 -0.872 39.0 175.9-109.2 111.3 -17.6 34.5 34.1 167 178 A A > - 0 0 52 -2,-0.7 4,-1.7 -3,-0.1 5,-0.1 -0.062 50.7 -77.8 -88.9-168.4 -14.9 32.1 32.8 168 179 A E H > S+ 0 0 85 2,-0.2 4,-3.0 1,-0.2 5,-0.1 0.965 125.9 51.8 -54.1 -56.6 -12.1 30.3 34.6 169 180 A G H > S+ 0 0 21 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.795 107.4 50.4 -63.2 -35.2 -9.8 33.3 34.8 170 181 A I H > S+ 0 0 16 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.978 113.1 47.4 -63.1 -52.4 -12.3 35.6 36.4 171 182 A L H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.912 112.1 49.6 -55.7 -44.1 -13.0 33.0 38.9 172 183 A R H X S+ 0 0 80 -4,-3.0 4,-2.4 2,-0.2 3,-0.2 0.991 114.2 44.8 -53.9 -58.6 -9.3 32.4 39.5 173 184 A D H X S+ 0 0 67 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.872 112.3 54.3 -53.0 -42.7 -8.7 36.2 39.9 174 185 A A H X S+ 0 0 0 -4,-3.1 4,-3.2 2,-0.2 -1,-0.2 0.916 106.4 49.2 -54.4 -53.2 -11.8 36.4 42.2 175 186 A I H X S+ 0 0 0 -4,-2.7 4,-2.3 -3,-0.2 6,-0.4 0.925 112.1 50.4 -57.8 -44.2 -10.6 33.7 44.5 176 187 A A H X>S+ 0 0 8 -4,-2.4 5,-1.0 -5,-0.2 4,-0.8 0.938 114.4 43.4 -56.2 -51.1 -7.3 35.6 44.7 177 188 A E H <5S+ 0 0 87 -4,-2.7 3,-0.4 -5,-0.2 -2,-0.2 0.904 114.3 49.6 -61.4 -47.4 -9.0 38.9 45.5 178 189 A A H <5S+ 0 0 1 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.972 121.4 30.1 -60.2 -58.3 -11.5 37.5 48.0 179 190 A F H <5S- 0 0 21 -4,-2.3 -1,-0.2 -5,-0.2 29,-0.2 0.336 101.4-124.1 -93.1 5.9 -9.1 35.6 50.2 180 191 A R T <5 + 0 0 202 -4,-0.8 -3,-0.2 -3,-0.4 2,-0.1 0.794 63.2 142.1 56.7 31.9 -6.1 37.8 49.7 181 192 A V < - 0 0 11 -5,-1.0 -1,-0.2 -6,-0.4 22,-0.0 -0.443 59.1 -81.1 -94.5 175.9 -4.0 34.8 48.5 182 193 A K >> - 0 0 114 -2,-0.1 4,-1.9 1,-0.1 3,-1.0 -0.676 24.0-144.7 -93.2 121.7 -1.4 34.8 45.7 183 194 A P H 3> S+ 0 0 66 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.840 104.0 53.9 -47.4 -42.6 -2.6 34.6 42.0 184 195 A E H 3> S+ 0 0 59 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.884 109.8 48.9 -58.9 -39.4 0.4 32.5 41.1 185 196 A L H <> S+ 0 0 33 -3,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.804 110.8 48.5 -71.3 -33.3 -0.5 30.1 44.0 186 197 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 5,-0.3 0.935 112.2 49.9 -70.2 -46.4 -4.1 29.8 42.9 187 198 A E H X S+ 0 0 95 -4,-2.7 4,-2.2 -5,-0.2 3,-0.4 0.956 112.3 47.2 -55.8 -52.7 -2.9 29.1 39.3 188 199 A R H X S+ 0 0 75 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.940 112.8 49.7 -50.7 -51.4 -0.5 26.5 40.6 189 200 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 5,-0.3 0.767 112.7 44.7 -65.4 -31.1 -3.2 24.9 42.7 190 201 A Y H X S+ 0 0 32 -4,-2.1 4,-0.5 -3,-0.4 -1,-0.2 0.748 108.4 59.7 -82.7 -26.9 -5.8 24.7 39.9 191 202 A M H < S+ 0 0 36 -4,-2.2 32,-2.8 -5,-0.3 -2,-0.2 0.870 113.1 38.0 -65.3 -39.9 -3.1 23.4 37.6 192 203 A L H < S+ 0 0 3 -4,-2.0 -2,-0.2 30,-0.2 -1,-0.1 0.937 132.7 20.5 -71.0 -51.5 -2.6 20.4 39.9 193 204 A T H < - 0 0 0 -4,-1.8 -3,-0.2 -5,-0.2 -2,-0.1 0.929 69.7-154.4 -89.3 -57.7 -6.2 19.7 41.0 194 205 A S < + 0 0 7 -4,-0.5 2,-0.8 -5,-0.3 -142,-0.2 0.401 59.1 120.1 81.2 -0.6 -8.7 21.2 38.5 195 206 A D > - 0 0 23 -6,-0.3 4,-1.7 1,-0.2 -1,-0.2 -0.863 44.1-171.8 -92.1 113.8 -11.2 21.3 41.4 196 207 A F H > S+ 0 0 9 -2,-0.8 4,-2.8 2,-0.2 -1,-0.2 0.901 84.4 55.6 -68.1 -37.9 -12.2 25.0 42.0 197 208 A G H > S+ 0 0 0 -158,-0.3 4,-2.7 2,-0.2 5,-0.3 0.937 107.5 47.5 -59.9 -48.5 -14.1 24.1 45.1 198 209 A Y H > S+ 0 0 72 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.929 114.1 48.6 -56.3 -46.3 -11.1 22.5 46.8 199 210 A V H X S+ 0 0 2 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.886 110.3 51.9 -62.1 -40.7 -9.0 25.5 45.8 200 211 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.978 112.2 43.4 -60.7 -57.3 -11.6 27.9 47.1 201 212 A K H X S+ 0 0 21 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.915 113.8 51.5 -57.0 -45.2 -11.9 26.3 50.6 202 213 A V H <>S+ 0 0 15 -4,-2.6 5,-0.7 -5,-0.3 -1,-0.2 0.901 110.5 48.9 -63.3 -38.3 -8.1 25.9 50.8 203 214 A A H X5S+ 0 0 2 -4,-2.4 4,-1.0 -5,-0.2 -1,-0.2 0.968 113.5 47.3 -59.5 -49.6 -7.6 29.6 50.0 204 215 A K H <5S+ 0 0 76 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.896 128.8 19.1 -62.6 -48.8 -10.2 30.7 52.5 205 216 A L T <5S+ 0 0 93 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.932 133.5 31.3 -83.1 -74.2 -9.0 28.6 55.4 206 217 A E T >5S- 0 0 110 -5,-0.3 4,-2.5 1,-0.1 5,-0.3 0.397 92.0-170.8 -82.4 1.4 -5.4 27.5 54.9 207 218 A G H X< - 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