==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 20-MAR-12 3VQ9 . COMPND 2 MOLECULE: POL POLYPROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.WIELENS,D.K.CHALMERS,M.W.PARKER,M.J.SCANLON . 441 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20357.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 317 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 20 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 178 40.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 0 0 0 3 0 1 0 9 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 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 PARALLEL BRIDGES PER LADDER . 2 0 0 0 0 2 1 3 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 . 0 0 0 3 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 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 57 A S > 0 0 106 0, 0.0 3,-1.5 0, 0.0 23,-0.4 0.000 360.0 360.0 360.0 127.3 -7.7 -5.8 43.4 2 58 A P T 3 + 0 0 27 0, 0.0 23,-0.1 0, 0.0 136,-0.1 0.436 360.0 64.1 -72.6 -4.0 -4.7 -5.4 45.8 3 59 A G T 3 S+ 0 0 7 51,-0.1 52,-2.8 19,-0.0 53,-2.1 0.370 80.8 103.6 -99.2 3.1 -2.1 -5.8 43.0 4 60 A I E < +a 56 0A 43 -3,-1.5 19,-1.7 51,-0.2 20,-0.5 -0.750 44.1 174.7 -96.6 128.5 -3.2 -2.6 41.3 5 61 A W E -aB 57 22A 0 51,-2.7 53,-2.8 -2,-0.5 2,-0.4 -0.942 20.4-145.6-128.1 148.9 -1.3 0.7 41.5 6 62 A Q E -aB 58 21A 58 15,-2.3 15,-2.8 -2,-0.3 2,-0.4 -0.937 15.7-165.9-110.0 139.2 -1.6 4.1 39.8 7 63 A L E + B 0 20A 7 51,-2.6 53,-0.3 -2,-0.4 2,-0.3 -0.968 14.6 160.4-124.8 143.4 1.5 6.1 39.0 8 64 A D E - B 0 19A 19 11,-2.3 11,-3.2 -2,-0.4 2,-0.5 -0.990 33.2-127.6-156.7 152.1 1.6 9.8 38.0 9 65 A C E + B 0 18A 13 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.924 29.6 177.4-103.2 132.2 4.0 12.7 37.8 10 66 A T E - B 0 17A 8 7,-2.6 7,-2.6 -2,-0.5 2,-0.4 -0.795 18.7-128.4-126.2 173.1 3.1 15.9 39.5 11 67 A H E + B 0 16A 91 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.971 27.1 160.4-135.6 138.4 4.9 19.2 39.9 12 68 A L E > S+ B 0 15A 43 3,-1.8 3,-2.8 -2,-0.4 94,-0.0 -0.979 71.0 1.2-154.9 137.8 5.8 21.5 42.7 13 69 A E T 3 S- 0 0 102 -2,-0.3 3,-0.1 1,-0.3 93,-0.1 0.805 127.1 -61.7 54.5 31.1 8.4 24.2 43.2 14 70 A G T 3 S+ 0 0 84 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.591 115.6 112.5 71.3 10.1 9.5 23.6 39.6 15 71 A K E < -B 12 0A 114 -3,-2.8 -3,-1.8 20,-0.0 2,-0.5 -0.700 67.3-115.5-112.1 167.4 10.5 20.0 40.5 16 72 A V E -BC 11 33A 20 17,-0.7 17,-2.4 -2,-0.2 2,-0.5 -0.874 23.5-170.0-106.6 131.3 9.1 16.7 39.5 17 73 A I E -BC 10 32A 0 -7,-2.6 -7,-2.6 -2,-0.5 2,-0.5 -0.985 11.6-150.2-121.8 122.1 7.5 14.3 42.0 18 74 A L E -BC 9 31A 0 13,-2.6 13,-1.8 -2,-0.5 2,-0.4 -0.810 19.0-166.7 -89.7 128.4 6.7 10.7 41.0 19 75 A V E -BC 8 30A 0 -11,-3.2 -11,-2.3 -2,-0.5 2,-0.4 -0.951 10.7-170.1-120.5 135.8 3.7 9.4 43.0 20 76 A A E -BC 7 29A 0 9,-3.3 9,-2.3 -2,-0.4 2,-0.4 -0.993 6.9-166.7-121.3 132.9 2.5 5.8 43.3 21 77 A V E -BC 6 28A 7 -15,-2.8 -15,-2.3 -2,-0.4 2,-0.8 -0.974 21.6-136.9-120.6 132.2 -0.9 5.0 44.9 22 78 A H E > -B 5 0A 0 5,-2.8 4,-2.9 -2,-0.4 5,-0.5 -0.782 23.6-151.8 -81.4 112.4 -2.1 1.6 46.0 23 79 A V T 4 S+ 0 0 68 -19,-1.7 -1,-0.2 -2,-0.8 -18,-0.1 0.891 86.6 50.3 -62.1 -43.7 -5.7 1.8 44.7 24 80 A A T 4 S+ 0 0 53 -20,-0.5 -1,-0.2 -23,-0.4 -19,-0.1 0.843 126.1 23.8 -62.5 -33.7 -7.4 -0.5 47.2 25 81 A S T 4 S- 0 0 5 -3,-0.5 -2,-0.2 2,-0.1 -1,-0.2 0.696 92.8-124.0-107.4 -27.2 -5.9 1.2 50.3 26 82 A G < + 0 0 7 -4,-2.9 104,-0.1 1,-0.3 -3,-0.1 0.540 56.6 152.9 85.2 6.6 -5.0 4.8 49.4 27 83 A Y - 0 0 0 -5,-0.5 -5,-2.8 103,-0.3 2,-0.3 -0.452 28.0-153.9 -68.6 143.0 -1.4 4.1 50.5 28 84 A I E -C 21 0A 0 -7,-0.2 2,-0.3 86,-0.2 -7,-0.2 -0.892 23.0-174.6-123.2 149.0 1.2 6.3 48.8 29 85 A E E +C 20 0A 16 -9,-2.3 -9,-3.3 -2,-0.3 2,-0.3 -0.983 21.9 166.5-132.0 142.4 4.9 6.3 47.8 30 86 A A E +C 19 0A 5 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.986 12.2 178.7-151.2 156.7 6.5 9.4 46.3 31 87 A E E -C 18 0A 25 -13,-1.8 -13,-2.6 -2,-0.3 2,-0.4 -0.957 33.2-115.7-160.3 141.2 9.9 10.8 45.5 32 88 A V E -C 17 0A 25 -2,-0.3 -15,-0.3 -15,-0.2 -2,-0.0 -0.673 37.0-158.4 -71.8 130.2 11.3 13.9 43.9 33 89 A I E -C 16 0A 7 -17,-2.4 -17,-0.7 -2,-0.4 3,-0.1 -0.898 22.3-126.1-114.1 146.2 13.2 12.8 40.8 34 90 A P S S+ 0 0 113 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.789 91.4 3.8 -59.4 -30.7 15.9 14.8 39.1 35 91 A A S S- 0 0 44 2,-0.1 2,-2.4 -20,-0.1 5,-0.2 -0.988 76.8-107.2-155.6 150.5 14.1 14.7 35.7 36 92 A E S S+ 0 0 78 -2,-0.3 2,-0.2 -3,-0.1 28,-0.2 -0.395 72.4 139.1 -77.5 65.4 10.9 13.4 34.3 37 93 A T > - 0 0 55 -2,-2.4 4,-2.1 1,-0.1 5,-0.2 -0.705 67.5-119.8-114.6 160.9 12.6 10.5 32.4 38 94 A G H > S+ 0 0 11 -2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.902 113.2 57.0 -58.5 -42.5 12.0 6.8 31.7 39 95 A Q H > S+ 0 0 130 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.915 110.3 42.1 -58.9 -46.4 15.3 6.0 33.5 40 96 A E H > S+ 0 0 40 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.891 115.8 50.4 -67.0 -40.2 14.2 7.6 36.8 41 97 A T H X S+ 0 0 3 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.905 109.1 51.0 -65.6 -40.5 10.6 6.2 36.5 42 98 A A H X S+ 0 0 7 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.876 109.5 49.4 -66.7 -39.5 11.9 2.7 35.9 43 99 A Y H X S+ 0 0 22 -4,-1.7 4,-2.3 -5,-0.2 -1,-0.2 0.926 111.8 49.1 -63.6 -46.7 14.2 2.7 38.9 44 100 A F H X S+ 0 0 10 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.950 112.7 47.7 -56.1 -52.9 11.3 4.0 41.1 45 101 A L H X S+ 0 0 5 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.889 109.6 52.7 -58.9 -42.2 9.0 1.3 39.8 46 102 A L H X S+ 0 0 9 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.905 110.8 47.4 -62.4 -41.4 11.6 -1.5 40.3 47 103 A K H >X S+ 0 0 20 -4,-2.3 3,-0.7 2,-0.2 4,-0.7 0.954 112.3 49.9 -61.8 -50.0 12.1 -0.5 43.9 48 104 A L H >X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 3,-1.2 0.918 110.2 50.9 -52.4 -46.7 8.3 -0.3 44.5 49 105 A A H 3< S+ 0 0 2 -4,-2.6 5,-0.3 1,-0.3 -1,-0.2 0.697 104.7 55.8 -70.4 -20.9 7.9 -3.8 42.9 50 106 A G H << S+ 0 0 0 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.585 115.3 39.9 -84.1 -10.1 10.5 -5.4 45.1 51 107 A R H << S+ 0 0 13 -3,-1.2 -2,-0.2 -4,-0.7 -3,-0.1 0.823 121.3 30.6-107.3 -44.0 8.7 -4.2 48.2 52 108 A W S < S- 0 0 1 -4,-2.6 2,-1.6 -5,-0.2 -1,-0.2 -0.780 89.4-102.7-114.2 158.7 5.0 -4.7 47.4 53 109 A P - 0 0 41 0, 0.0 2,-0.4 0, 0.0 -4,-0.1 -0.637 47.7-172.7 -81.5 88.3 3.4 -7.4 45.1 54 110 A V + 0 0 7 -2,-1.6 -50,-0.2 -5,-0.3 3,-0.1 -0.704 20.5 158.8 -89.5 126.5 2.7 -5.1 42.1 55 111 A K + 0 0 128 -52,-2.8 25,-2.9 -2,-0.4 2,-0.4 0.757 64.6 20.2-113.7 -43.5 0.7 -6.7 39.3 56 112 A T E -ad 4 80A 19 -53,-2.1 -51,-2.7 23,-0.2 2,-0.5 -0.995 58.8-162.8-134.8 137.8 -0.7 -3.9 37.3 57 113 A V E -ad 5 81A 2 23,-2.8 25,-2.9 -2,-0.4 2,-0.5 -0.982 6.7-157.6-121.5 124.8 0.3 -0.2 36.9 58 114 A H E +ad 6 82A 73 -53,-2.8 -51,-2.6 -2,-0.5 2,-0.3 -0.894 26.8 151.2-100.4 127.8 -2.0 2.4 35.5 59 115 A T - 0 0 16 23,-2.3 -51,-0.1 -2,-0.5 2,-0.1 -0.855 41.3-104.0-137.7 175.1 -0.5 5.5 34.1 60 116 A D - 0 0 79 -53,-0.3 5,-0.0 -2,-0.3 -1,-0.0 -0.311 47.2 -90.6 -89.2-173.0 -1.1 8.2 31.4 61 117 A N S S+ 0 0 71 -2,-0.1 5,-0.1 4,-0.1 297,-0.1 0.148 70.9 146.2 -90.6 20.0 0.6 8.4 28.1 62 118 A G > - 0 0 22 1,-0.1 4,-1.6 3,-0.1 3,-0.4 -0.187 60.5-114.9 -52.6 149.4 3.4 10.6 29.3 63 119 A S T 4 S+ 0 0 94 1,-0.2 4,-0.4 2,-0.2 -1,-0.1 0.827 114.1 54.9 -63.1 -35.0 6.8 10.0 27.6 64 120 A N T 4 S+ 0 0 4 1,-0.2 3,-0.5 2,-0.2 6,-0.3 0.893 111.5 45.3 -63.6 -37.6 8.5 8.8 30.7 65 121 A F T 4 S+ 0 0 3 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.756 114.8 45.7 -80.1 -27.3 5.8 6.2 31.3 66 122 A T S < S+ 0 0 46 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.362 90.5 124.1 -94.0 4.0 5.7 4.9 27.7 67 123 A S S > S- 0 0 23 -3,-0.5 4,-2.2 -4,-0.4 5,-0.1 -0.179 72.5-121.0 -65.1 156.7 9.5 4.8 27.5 68 124 A T H > S+ 0 0 47 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.845 112.8 57.9 -65.7 -35.4 11.4 1.7 26.6 69 125 A T H > S+ 0 0 72 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.914 109.3 44.0 -62.8 -40.6 13.2 1.7 30.0 70 126 A V H > S+ 0 0 2 -6,-0.3 4,-2.6 2,-0.2 5,-0.2 0.906 112.9 51.9 -71.4 -39.4 9.8 1.6 31.8 71 127 A K H X S+ 0 0 39 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.926 110.5 49.6 -60.7 -42.1 8.5 -1.1 29.5 72 128 A A H X S+ 0 0 19 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.898 110.1 49.4 -63.1 -43.0 11.7 -3.1 30.1 73 129 A A H X S+ 0 0 17 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.940 111.7 48.6 -63.9 -43.7 11.3 -2.8 33.9 74 130 A C H X>S+ 0 0 4 -4,-2.6 5,-2.9 2,-0.2 4,-1.2 0.881 111.5 50.7 -62.9 -37.6 7.7 -3.9 33.8 75 131 A W H <5S+ 0 0 108 -4,-2.2 3,-0.5 -5,-0.2 -2,-0.2 0.947 112.1 46.5 -64.9 -46.7 8.6 -6.8 31.6 76 132 A W H <5S+ 0 0 54 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.914 118.2 42.0 -59.8 -43.0 11.4 -7.9 34.0 77 133 A A H <5S- 0 0 14 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.538 111.3-115.9 -89.3 -7.3 9.1 -7.5 37.1 78 134 A G T <5 + 0 0 57 -4,-1.2 2,-0.4 -3,-0.5 -3,-0.2 0.834 61.0 152.9 78.6 33.6 6.0 -9.1 35.5 79 135 A I < - 0 0 14 -5,-2.9 2,-0.5 -6,-0.2 -1,-0.3 -0.825 39.5-140.4-100.7 134.2 4.0 -6.0 35.7 80 136 A K E -d 56 0A 103 -25,-2.9 -23,-2.8 -2,-0.4 2,-0.5 -0.803 16.7-145.1 -90.2 127.5 1.1 -5.2 33.3 81 137 A Q E -d 57 0A 36 -2,-0.5 2,-0.5 -25,-0.2 -23,-0.2 -0.827 13.0-169.6 -94.4 127.4 0.9 -1.6 32.2 82 138 A E E d 58 0A 70 -25,-2.9 -23,-2.3 -2,-0.5 -26,-0.0 -0.971 360.0 360.0-113.2 129.2 -2.5 -0.0 31.6 83 139 A F 0 0 78 -2,-0.5 -23,-0.2 -25,-0.2 -22,-0.1 -0.785 360.0 360.0-101.1 360.0 -2.7 3.4 29.9 84 ! 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 85 151 A I > 0 0 51 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -30.0 -5.0 9.8 42.0 86 152 A E H > + 0 0 100 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.856 360.0 48.9 -62.3 -30.9 -5.4 13.5 41.1 87 153 A S H > S+ 0 0 82 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.836 108.5 53.8 -73.8 -32.4 -7.1 13.8 44.5 88 154 A M H > S+ 0 0 40 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.927 106.2 51.4 -66.5 -45.1 -4.1 12.0 46.0 89 155 A N H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.921 110.4 50.3 -53.8 -46.7 -1.7 14.5 44.4 90 156 A K H X S+ 0 0 138 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.897 112.3 46.0 -59.0 -43.2 -3.9 17.3 45.9 91 157 A E H X S+ 0 0 62 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.906 113.0 49.7 -69.1 -40.5 -3.8 15.6 49.4 92 158 A L H X S+ 0 0 0 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.913 111.1 48.8 -64.3 -43.7 -0.0 15.0 49.2 93 159 A K H X S+ 0 0 68 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.868 109.3 54.1 -65.1 -35.6 0.7 18.6 48.1 94 160 A K H X S+ 0 0 126 -4,-1.9 4,-1.1 -5,-0.2 -2,-0.2 0.927 111.1 44.5 -60.3 -47.2 -1.5 19.8 51.0 95 161 A I H X S+ 0 0 0 -4,-2.2 4,-1.3 2,-0.2 3,-0.3 0.894 109.6 56.5 -66.0 -40.1 0.5 17.8 53.5 96 162 A I H >X S+ 0 0 1 -4,-2.7 4,-1.8 1,-0.3 3,-0.9 0.951 104.9 52.4 -56.2 -48.0 3.7 18.9 51.9 97 163 A G H 3< S+ 0 0 55 -4,-2.5 4,-0.3 1,-0.2 -1,-0.3 0.827 105.9 56.2 -53.9 -32.0 2.6 22.5 52.5 98 164 A Q H 3< S+ 0 0 102 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.806 121.3 24.9 -75.0 -26.2 2.1 21.6 56.1 99 165 A V H X< S+ 0 0 4 -4,-1.3 3,-2.4 -3,-0.9 -2,-0.2 0.445 88.8 104.9-115.2 -1.9 5.6 20.4 56.7 100 166 A R G >< S+ 0 0 61 -4,-1.8 3,-1.4 1,-0.3 -3,-0.1 0.811 77.0 58.2 -55.8 -35.6 7.6 22.2 54.1 101 167 A D G 3 S+ 0 0 138 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.670 94.3 68.1 -68.3 -15.5 9.1 24.6 56.6 102 168 A Q G < S+ 0 0 110 -3,-2.4 2,-0.3 7,-0.0 -1,-0.3 0.394 101.4 49.1 -89.6 5.8 10.6 21.7 58.5 103 169 A A < - 0 0 16 -3,-1.4 3,-0.0 -4,-0.2 -1,-0.0 -0.999 63.7-147.7-139.8 146.3 13.1 20.9 55.7 104 170 A E S S+ 0 0 159 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.938 89.0 52.2 -65.8 -48.4 15.5 22.8 53.6 105 171 A H S >> S- 0 0 81 1,-0.1 4,-1.9 4,-0.0 3,-0.7 -0.720 74.7-137.6-102.6 137.5 15.0 20.5 50.6 106 172 A L H 3> S+ 0 0 4 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.835 103.3 66.0 -54.1 -36.7 11.8 19.5 48.9 107 173 A K H 3> S+ 0 0 70 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.897 105.8 42.2 -57.7 -40.6 13.1 15.9 48.7 108 174 A T H <> S+ 0 0 44 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.912 111.9 53.9 -69.8 -44.8 13.0 15.7 52.5 109 175 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.872 105.2 55.5 -57.1 -37.6 9.7 17.4 52.8 110 176 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.929 108.4 46.6 -64.2 -43.8 8.1 14.9 50.3 111 177 A Q H X S+ 0 0 8 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.875 111.2 52.0 -68.3 -36.0 9.2 11.9 52.5 112 178 A M H X S+ 0 0 9 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.911 110.9 49.0 -60.6 -41.4 7.9 13.6 55.6 113 179 A A H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.888 108.9 51.4 -68.5 -39.1 4.6 14.1 53.8 114 180 A V H X S+ 0 0 6 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.940 110.8 49.9 -57.8 -47.9 4.4 10.5 52.7 115 181 A F H X S+ 0 0 35 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.931 112.9 45.8 -55.4 -51.9 5.1 9.4 56.3 116 182 A I H X S+ 0 0 42 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.932 114.1 49.0 -60.5 -46.1 2.3 11.7 57.6 117 183 A H H < S+ 0 0 20 -4,-3.0 13,-0.6 1,-0.2 -2,-0.2 0.924 116.3 41.0 -58.2 -47.8 -0.1 10.6 54.8 118 184 A N H < S+ 0 0 0 -4,-2.9 13,-2.9 1,-0.2 14,-0.4 0.753 123.7 35.9 -77.0 -24.1 0.4 6.9 55.4 119 185 A H H < S+ 0 0 53 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.502 82.7 117.2-110.5 -7.4 0.5 6.9 59.2 120 186 A K S < S- 0 0 57 -4,-1.6 10,-0.3 -5,-0.2 2,-0.1 -0.427 70.9-110.4 -72.2 137.7 -2.0 9.5 60.2 121 187 A R - 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