==== 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 21-MAR-12 3VQD . 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 . 281 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12894.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 75.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 2 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 . 19 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 37.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 0 0 0 0 1 2 0 2 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 1 1 0 0 0 1 1 2 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 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 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 0 100 0, 0.0 3,-1.5 0, 0.0 23,-0.3 0.000 360.0 360.0 360.0 105.9 17.7 17.2 25.6 2 58 A P T 3 + 0 0 72 0, 0.0 23,-0.1 0, 0.0 137,-0.1 0.562 360.0 45.6 -68.5 -23.2 17.1 20.2 23.4 3 59 A G T 3 S+ 0 0 12 51,-0.1 53,-2.5 19,-0.0 52,-1.5 0.320 86.8 108.2 -98.1 12.7 20.6 21.7 22.5 4 60 A I E < +a 56 0A 38 -3,-1.5 19,-1.3 51,-0.2 20,-0.5 -0.777 41.0 175.3 -99.7 127.7 22.3 18.5 21.6 5 61 A W E -aB 57 22A 0 51,-2.6 53,-2.2 -2,-0.5 2,-0.5 -0.959 20.6-143.0-128.5 143.2 23.1 17.5 17.9 6 62 A Q E -aB 58 21A 48 15,-3.0 15,-2.6 -2,-0.4 2,-0.5 -0.936 14.3-153.3-106.9 122.0 25.0 14.5 16.6 7 63 A L E + B 0 20A 2 51,-2.8 53,-0.3 -2,-0.5 2,-0.3 -0.852 23.2 159.2 -99.4 126.8 27.2 15.0 13.6 8 64 A D E - B 0 19A 61 11,-2.1 11,-2.8 -2,-0.5 2,-0.3 -0.894 26.5-138.0-137.1 171.9 28.0 12.2 11.2 9 65 A C E - B 0 18A 21 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.891 11.2-167.9-129.3 151.8 29.2 11.8 7.7 10 66 A T E - B 0 17A 7 7,-1.9 7,-2.6 -2,-0.3 2,-0.4 -0.989 14.2-139.2-141.3 149.9 28.1 9.5 5.0 11 67 A H E + B 0 16A 95 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.917 26.9 162.9-120.7 129.5 29.8 8.8 1.7 12 68 A L E > - B 0 15A 44 3,-2.3 3,-3.6 -2,-0.4 -2,-0.1 -0.984 64.9 -5.6-147.9 138.5 28.0 8.4 -1.7 13 69 A E T 3 S- 0 0 94 -2,-0.3 3,-0.1 1,-0.3 94,-0.1 0.827 126.7 -59.2 49.8 36.1 29.1 8.5 -5.4 14 70 A G T 3 S+ 0 0 85 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.704 116.2 117.4 64.0 15.7 32.5 9.5 -4.2 15 71 A K E < -B 12 0A 97 -3,-3.6 -3,-2.3 20,-0.0 2,-0.6 -0.817 63.2-122.6-112.3 164.3 31.0 12.6 -2.5 16 72 A V E -BC 11 33A 10 17,-1.3 17,-3.5 -2,-0.3 2,-0.6 -0.875 19.3-168.5-106.6 122.1 30.9 13.7 1.2 17 73 A I E -BC 10 32A 0 -7,-2.6 -7,-1.9 -2,-0.6 2,-0.5 -0.911 7.9-155.6-106.5 118.8 27.7 14.4 3.0 18 74 A L E -BC 9 31A 1 13,-2.5 13,-1.6 -2,-0.6 2,-0.4 -0.818 14.1-166.5 -90.7 126.5 27.8 16.0 6.3 19 75 A V E -BC 8 30A 1 -11,-2.8 -11,-2.1 -2,-0.5 2,-0.5 -0.917 13.5-169.6-116.8 131.7 24.8 15.3 8.5 20 76 A A E -BC 7 29A 0 9,-3.1 9,-2.6 -2,-0.4 2,-0.5 -0.991 12.7-166.7-121.0 124.9 23.7 17.1 11.8 21 77 A V E -BC 6 28A 20 -15,-2.6 -15,-3.0 -2,-0.5 2,-0.9 -0.953 22.2-135.8-114.2 126.9 20.9 15.3 13.6 22 78 A H E >> -B 5 0A 0 5,-3.0 4,-2.7 -2,-0.5 3,-1.1 -0.727 23.7-150.2 -79.4 108.7 19.0 16.9 16.4 23 79 A V T 34 S+ 0 0 82 -19,-1.3 -1,-0.2 -2,-0.9 -18,-0.1 0.866 86.3 51.1 -59.8 -37.8 19.1 13.9 18.8 24 80 A A T 34 S+ 0 0 40 -20,-0.5 -1,-0.2 -23,-0.3 -19,-0.1 0.714 125.7 22.6 -74.5 -21.2 15.7 14.6 20.7 25 81 A S T <4 S- 0 0 10 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.620 93.5-124.7-118.3 -21.0 13.6 15.0 17.6 26 82 A G < + 0 0 15 -4,-2.7 105,-0.1 1,-0.3 -3,-0.1 0.463 57.4 150.4 83.2 -3.0 15.4 13.2 14.7 27 83 A Y - 0 0 3 -5,-0.4 -5,-3.0 104,-0.3 2,-0.4 -0.437 30.0-152.3 -61.5 141.2 15.4 16.4 12.6 28 84 A I E -C 21 0A 1 -7,-0.2 2,-0.4 87,-0.2 -7,-0.2 -0.892 25.1-170.3-126.4 149.6 18.3 16.7 10.2 29 85 A E E +C 20 0A 8 -9,-2.6 -9,-3.1 -2,-0.4 2,-0.3 -0.991 24.2 171.4-122.6 141.0 20.4 19.2 8.4 30 86 A A E -C 19 0A 0 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.987 12.9-177.0-156.2 145.6 22.8 17.9 5.7 31 87 A E E -C 18 0A 17 -13,-1.6 -13,-2.5 -2,-0.3 2,-0.5 -0.988 29.1-122.5-144.5 138.9 25.1 19.4 2.9 32 88 A V E -C 17 0A 21 -2,-0.3 -15,-0.2 -15,-0.2 3,-0.1 -0.729 37.7-173.9 -76.8 130.9 27.3 17.8 0.3 33 89 A I E -C 16 0A 7 -17,-3.5 -17,-1.3 -2,-0.5 3,-0.1 -0.906 33.8-118.4-125.7 155.3 30.8 19.1 0.8 34 90 A P S S- 0 0 104 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.930 88.6 -26.7 -56.4 -54.0 34.0 18.6 -1.3 35 91 A A S S- 0 0 47 -20,-0.1 2,-2.9 -19,-0.1 5,-0.2 -0.962 75.2 -87.4-159.1 161.3 36.0 16.7 1.4 36 92 A E + 0 0 53 -2,-0.3 2,-0.1 -3,-0.1 28,-0.0 -0.358 66.8 157.4 -73.6 66.7 36.0 16.6 5.2 37 93 A T > - 0 0 68 -2,-2.9 4,-1.6 1,-0.1 5,-0.2 -0.493 55.5-111.7 -86.4 165.1 38.4 19.5 5.8 38 94 A G H > S+ 0 0 14 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.922 118.0 47.5 -58.5 -48.0 38.8 21.7 8.9 39 95 A Q H > S+ 0 0 102 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.913 112.9 46.5 -61.5 -42.7 37.4 24.7 7.0 40 96 A E H > S+ 0 0 53 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.778 114.9 47.5 -69.2 -28.7 34.3 22.9 5.5 41 97 A T H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.938 112.8 47.6 -79.4 -43.0 33.5 21.4 8.9 42 98 A A H X S+ 0 0 8 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.869 113.2 50.2 -64.7 -37.4 33.9 24.7 10.7 43 99 A Y H X S+ 0 0 26 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.890 109.6 50.5 -67.9 -41.3 31.7 26.4 8.1 44 100 A F H X S+ 0 0 10 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.895 112.1 47.0 -62.0 -40.5 29.1 23.7 8.4 45 101 A L H X S+ 0 0 4 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.827 109.8 52.5 -78.0 -32.3 28.9 24.1 12.2 46 102 A L H X S+ 0 0 9 -4,-1.8 4,-1.1 2,-0.2 -1,-0.2 0.853 109.3 49.7 -68.7 -39.4 28.7 27.8 12.1 47 103 A K H X S+ 0 0 17 -4,-1.8 4,-0.8 2,-0.2 3,-0.4 0.942 113.0 47.8 -58.0 -45.3 25.8 27.6 9.6 48 104 A L H >X S+ 0 0 5 -4,-1.9 4,-1.8 1,-0.2 3,-0.8 0.901 111.3 48.5 -67.0 -44.0 24.0 25.2 11.9 49 105 A A H 3< S+ 0 0 1 -4,-2.4 5,-0.3 1,-0.3 -1,-0.2 0.640 108.3 55.6 -71.6 -24.2 24.6 27.2 15.1 50 106 A G H 3< S+ 0 0 1 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.675 114.5 40.8 -75.4 -17.6 23.3 30.4 13.3 51 107 A R H << S+ 0 0 11 -3,-0.8 -2,-0.2 -4,-0.8 -3,-0.1 0.703 123.1 22.1-108.3 -25.6 20.1 28.5 12.5 52 108 A W S < S- 0 0 5 -4,-1.8 2,-1.3 -49,-0.0 -1,-0.2 -0.965 90.1 -96.2-138.7 154.0 19.2 26.5 15.7 53 109 A P - 0 0 66 0, 0.0 2,-0.7 0, 0.0 -4,-0.1 -0.608 48.4-169.9 -77.5 95.9 20.3 27.0 19.4 54 110 A V + 0 0 15 -2,-1.3 -50,-0.1 -5,-0.3 3,-0.1 -0.808 21.8 162.2 -92.5 112.9 23.2 24.5 19.4 55 111 A K + 0 0 140 -52,-1.5 25,-2.7 -2,-0.7 2,-0.4 0.861 67.3 14.8 -88.1 -47.5 24.6 23.9 22.9 56 112 A T E -ad 4 80A 7 -53,-2.5 -51,-2.6 23,-0.2 2,-0.5 -0.995 56.6-160.6-139.7 137.0 26.5 20.6 22.3 57 113 A V E -ad 5 81A 2 23,-2.4 25,-3.9 -2,-0.4 2,-0.5 -0.986 7.9-156.1-119.7 122.4 27.8 18.7 19.3 58 114 A H E -ad 6 82A 28 -53,-2.2 -51,-2.8 -2,-0.5 2,-0.3 -0.870 22.5-174.7 -87.3 130.9 28.7 15.0 19.6 59 115 A T E - d 0 83A 2 23,-2.2 25,-1.6 -2,-0.5 26,-0.5 -0.808 40.4-119.5-119.4 165.1 31.2 14.1 16.8 60 116 A D - 0 0 70 -53,-0.3 23,-0.1 -2,-0.3 -52,-0.1 0.252 53.5-116.8 -81.4 11.2 32.8 10.9 15.6 61 117 A N + 0 0 84 21,-0.1 22,-0.1 1,-0.1 5,-0.1 0.738 54.8 168.8 55.4 23.2 36.2 12.5 16.5 62 118 A G >> - 0 0 22 1,-0.1 3,-1.4 3,-0.1 4,-0.7 -0.167 53.0 -99.5 -55.4 165.5 37.3 12.4 12.8 63 119 A S H >> S+ 0 0 102 1,-0.3 4,-0.7 2,-0.2 3,-0.6 0.776 120.6 68.1 -67.5 -21.7 40.4 14.4 12.0 64 120 A N H 34 S+ 0 0 5 1,-0.2 3,-0.3 2,-0.2 6,-0.3 0.836 98.6 51.7 -68.4 -25.6 38.3 17.3 10.6 65 121 A F H <4 S+ 0 0 4 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.678 101.4 59.5 -83.9 -13.8 37.1 17.9 14.2 66 122 A T H << S+ 0 0 74 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.642 82.0 117.9 -89.0 -8.9 40.6 18.1 15.7 67 123 A S S X S- 0 0 30 -4,-0.7 4,-1.8 -3,-0.3 3,-0.3 -0.199 72.1-131.0 -52.4 142.1 41.3 21.0 13.3 68 124 A T H > S+ 0 0 118 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.837 106.6 59.5 -64.4 -31.9 42.2 24.2 14.9 69 125 A T H > S+ 0 0 48 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.867 103.8 49.5 -73.0 -30.7 39.7 25.9 12.7 70 126 A V H > S+ 0 0 0 -3,-0.3 4,-2.3 -6,-0.3 5,-0.2 0.899 109.9 50.6 -70.4 -45.4 36.8 23.8 14.0 71 127 A K H X S+ 0 0 108 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.894 109.7 50.8 -58.3 -41.1 37.7 24.4 17.6 72 128 A A H X S+ 0 0 57 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.881 110.9 49.1 -64.7 -42.0 37.9 28.2 17.0 73 129 A A H X S+ 0 0 17 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.894 111.3 48.8 -62.3 -45.3 34.4 28.2 15.3 74 130 A C H X>S+ 0 0 5 -4,-2.3 5,-3.0 2,-0.2 4,-1.0 0.862 112.9 48.5 -64.0 -37.3 32.9 26.2 18.2 75 131 A D H <5S+ 0 0 133 -4,-2.0 3,-0.5 3,-0.2 -2,-0.2 0.950 112.6 48.0 -65.8 -48.5 34.5 28.7 20.7 76 132 A W H <5S+ 0 0 87 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.913 117.6 41.3 -51.7 -48.9 33.1 31.6 18.7 77 133 A A H <5S- 0 0 12 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.522 110.3-118.9 -84.9 -10.8 29.6 30.0 18.5 78 134 A G T <5 + 0 0 56 -4,-1.0 2,-0.5 -3,-0.5 -3,-0.2 0.868 59.6 151.9 76.2 37.6 29.6 28.8 22.1 79 135 A I < - 0 0 10 -5,-3.0 2,-0.7 -6,-0.1 -1,-0.3 -0.886 44.7-136.6-103.3 131.7 29.3 25.1 21.2 80 136 A K E -d 56 0A 107 -25,-2.7 -23,-2.4 -2,-0.5 2,-0.5 -0.794 22.1-149.2 -79.8 114.4 30.6 22.4 23.5 81 137 A Q E -d 57 0A 38 -2,-0.7 2,-0.6 -25,-0.2 -23,-0.2 -0.762 12.5-169.2 -89.1 122.1 32.3 20.0 21.2 82 138 A E E > -d 58 0A 55 -25,-3.9 -23,-2.2 -2,-0.5 3,-0.7 -0.933 8.8-159.0-117.4 105.5 32.2 16.4 22.5 83 139 A D E 3 +d 59 0A 53 -2,-0.6 -23,-0.2 1,-0.2 -25,-0.1 -0.665 68.6 10.4 -89.0 131.3 34.4 14.1 20.5 84 140 A G T 3 S+ 0 0 44 -25,-1.6 -1,-0.2 -2,-0.4 -24,-0.1 0.617 78.5 144.8 82.7 14.0 33.9 10.4 20.5 85 141 A I < 0 0 64 -3,-0.7 -1,-0.2 -26,-0.5 -3,-0.1 -0.735 360.0 360.0 -82.5 104.3 30.6 10.4 22.2 86 142 A P 0 0 153 0, 0.0 -26,-0.0 0, 0.0 -27,-0.0 -0.112 360.0 360.0 -56.0 360.0 28.5 7.4 20.6 87 ! 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 88 153 A S > 0 0 136 0, 0.0 4,-1.0 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 86.6 22.0 5.3 12.1 89 154 A M H > + 0 0 53 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.867 360.0 72.1 -61.9 -37.4 20.4 8.2 10.2 90 155 A N H > S+ 0 0 28 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.839 95.7 47.6 -47.9 -46.6 22.9 7.4 7.4 91 156 A K H > S+ 0 0 164 -3,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.921 115.3 45.4 -60.8 -48.4 21.1 4.2 6.4 92 157 A E H X S+ 0 0 39 -4,-1.0 4,-1.6 -3,-0.2 -2,-0.2 0.887 114.4 48.1 -60.8 -46.5 17.7 5.9 6.4 93 158 A L H X S+ 0 0 4 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.908 109.1 52.1 -64.0 -47.7 18.9 8.9 4.5 94 159 A K H X S+ 0 0 82 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.834 110.1 50.1 -59.6 -38.7 20.7 6.8 1.9 95 160 A K H X S+ 0 0 128 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.820 111.2 47.9 -66.0 -36.6 17.5 4.8 1.3 96 161 A I H X S+ 0 0 3 -4,-1.6 4,-0.7 2,-0.2 3,-0.3 0.920 108.4 55.8 -72.0 -40.2 15.5 8.1 0.9 97 162 A I H >X S+ 0 0 4 -4,-2.7 3,-1.4 1,-0.2 4,-1.0 0.912 103.5 55.2 -51.5 -50.0 18.1 9.3 -1.5 98 163 A G H 3< S+ 0 0 51 -4,-1.8 4,-0.4 1,-0.2 3,-0.3 0.835 102.5 56.1 -51.4 -40.8 17.6 6.1 -3.6 99 164 A Q H 3< S+ 0 0 112 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.633 120.9 27.7 -68.4 -14.3 13.8 6.9 -3.9 100 165 A V H X< S+ 0 0 5 -3,-1.4 3,-2.1 -4,-0.7 4,-0.3 0.392 89.4 102.5-125.1 1.5 14.5 10.4 -5.4 101 166 A R G >< S+ 0 0 63 -4,-1.0 3,-1.3 -3,-0.3 -2,-0.1 0.855 79.7 53.4 -61.3 -39.3 17.8 9.9 -7.1 102 167 A D G 3 S+ 0 0 147 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.438 101.6 63.2 -78.4 2.4 16.4 9.6 -10.6 103 168 A Q G < S+ 0 0 107 -3,-2.1 2,-0.4 3,-0.0 -1,-0.2 0.449 97.3 64.0 -93.8 -6.6 14.6 13.0 -10.2 104 169 A A < - 0 0 9 -3,-1.3 -1,-0.0 -4,-0.3 3,-0.0 -0.963 65.8-149.8-126.2 139.4 17.7 15.0 -9.8 105 170 A E S S+ 0 0 163 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.832 88.1 39.2 -75.2 -28.3 20.5 15.6 -12.2 106 171 A H S > S- 0 0 115 1,-0.1 4,-1.7 -3,-0.1 3,-0.4 -0.914 77.3-126.4-128.5 145.6 23.0 15.9 -9.3 107 172 A L H > S+ 0 0 7 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.873 106.9 62.7 -53.4 -41.2 23.5 14.2 -6.0 108 173 A K H > S+ 0 0 82 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.927 104.7 47.0 -58.2 -43.6 23.5 17.4 -4.1 109 174 A T H > S+ 0 0 32 -3,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.897 109.6 52.7 -57.7 -48.3 19.9 18.1 -5.1 110 175 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.822 105.7 56.7 -61.4 -31.0 18.8 14.5 -4.3 111 176 A V H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.924 108.4 45.7 -65.2 -47.2 20.3 15.0 -0.8 112 177 A Q H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.876 111.2 52.2 -66.8 -33.9 18.2 18.0 -0.1 113 178 A M H X S+ 0 0 9 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.935 110.1 49.8 -64.1 -40.8 15.1 16.3 -1.5 114 179 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.898 109.4 50.6 -63.2 -41.7 15.9 13.4 0.9 115 180 A V H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.922 110.4 51.3 -60.6 -44.6 16.3 15.9 3.9 116 181 A F H X S+ 0 0 32 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.949 112.5 44.6 -56.4 -49.0 12.9 17.4 2.9 117 182 A I H X S+ 0 0 47 -4,-2.4 4,-1.1 1,-0.2 3,-0.3 0.936 114.6 49.0 -68.8 -45.0 11.2 14.0 2.9 118 183 A H H >< S+ 0 0 4 -4,-2.7 3,-0.8 1,-0.2 13,-0.5 0.950 112.2 46.6 -56.3 -52.2 12.9 12.9 6.2 119 184 A N H 3< S+ 0 0 4 -4,-3.0 13,-2.2 1,-0.2 14,-0.3 0.711 117.5 43.9 -64.7 -22.4 12.0 16.1 8.1 120 185 A H H 3< S+ 0 0 81 -4,-1.4 2,-0.3 -3,-0.3 -1,-0.2 0.521 84.5 114.2 -97.4 -7.7 8.3 16.0 6.9 121 186 A K << - 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