==== 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 3VQ7 . 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 . 286 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13438.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 77.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 12.9 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 . 20 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 37.8 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 1 1 5 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 2 0 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 0 105 0, 0.0 3,-1.7 0, 0.0 23,-0.4 0.000 360.0 360.0 360.0 -30.4 11.0 12.8 26.1 2 58 A P T 3 + 0 0 63 0, 0.0 23,-0.1 0, 0.0 141,-0.1 0.624 360.0 54.5 -63.3 -16.8 12.7 10.3 23.6 3 59 A G T 3 S+ 0 0 13 51,-0.1 53,-2.3 19,-0.0 52,-1.8 0.261 85.5 108.8 -97.1 10.1 9.4 8.7 22.7 4 60 A I E < +a 56 0A 45 -3,-1.7 19,-1.5 51,-0.2 20,-0.4 -0.789 41.6 178.0 -96.9 127.8 7.6 12.0 21.8 5 61 A W E -aB 57 22A 0 51,-2.5 53,-2.8 -2,-0.5 2,-0.5 -0.920 18.7-145.7-122.4 145.4 6.8 12.9 18.1 6 62 A Q E -aB 58 21A 23 15,-2.8 15,-3.1 -2,-0.4 2,-0.3 -0.960 15.1-156.8-108.3 127.4 5.1 16.0 16.7 7 63 A L E + B 0 20A 2 51,-2.8 2,-0.3 -2,-0.5 13,-0.2 -0.765 21.9 154.5 -99.5 144.5 2.8 15.5 13.6 8 64 A D E - B 0 19A 59 11,-2.3 11,-3.3 -2,-0.3 2,-0.3 -0.981 29.8-126.0-158.9 169.9 1.9 18.3 11.2 9 65 A C E - B 0 18A 22 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.880 12.0-167.7-122.5 152.4 0.9 18.9 7.7 10 66 A T E - B 0 17A 6 7,-2.0 7,-3.2 -2,-0.3 2,-0.5 -0.993 11.5-149.0-135.5 138.6 2.2 21.1 4.9 11 67 A H E + B 0 16A 95 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.945 24.2 163.1-114.7 130.8 0.4 21.8 1.7 12 68 A L E > - B 0 15A 41 3,-1.9 3,-2.5 -2,-0.5 -2,-0.1 -0.993 65.8 -2.8-148.3 135.4 2.5 22.5 -1.5 13 69 A E T 3 S- 0 0 102 -2,-0.3 3,-0.1 1,-0.3 98,-0.1 0.821 129.1 -58.1 52.4 34.7 1.5 22.5 -5.2 14 70 A G T 3 S+ 0 0 84 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.679 116.4 113.2 69.6 16.8 -2.0 21.4 -4.2 15 71 A K E < -B 12 0A 92 -3,-2.5 -3,-1.9 20,-0.0 2,-0.5 -0.804 64.6-122.1-116.8 161.0 -0.7 18.3 -2.4 16 72 A V E -BC 11 33A 11 17,-1.1 17,-2.5 -2,-0.3 2,-0.6 -0.908 17.5-166.9-106.9 124.5 -0.6 17.2 1.3 17 73 A I E -BC 10 32A 0 -7,-3.2 -7,-2.0 -2,-0.5 2,-0.5 -0.944 8.8-155.8-104.6 118.2 2.7 16.4 3.0 18 74 A L E -BC 9 31A 1 13,-2.8 13,-1.9 -2,-0.6 2,-0.4 -0.870 16.0-167.3 -92.7 129.8 2.3 14.6 6.4 19 75 A V E -BC 8 30A 3 -11,-3.3 -11,-2.3 -2,-0.5 2,-0.5 -0.947 15.3-165.0-122.7 133.6 5.4 15.2 8.6 20 76 A A E -BC 7 29A 0 9,-2.9 9,-2.1 -2,-0.4 2,-0.5 -0.993 13.3-164.8-115.4 122.6 6.5 13.4 11.9 21 77 A V E -BC 6 28A 10 -15,-3.1 -15,-2.8 -2,-0.5 2,-0.9 -0.942 19.9-137.1-110.7 126.6 9.2 15.2 13.9 22 78 A H E >> -B 5 0A 0 5,-2.9 4,-3.2 -2,-0.5 3,-1.0 -0.755 22.5-151.3 -78.5 107.6 11.1 13.6 16.6 23 79 A V T 34 S+ 0 0 56 -19,-1.5 -1,-0.2 -2,-0.9 -18,-0.1 0.867 87.0 48.7 -56.1 -42.9 11.0 16.5 19.1 24 80 A A T 34 S+ 0 0 41 -20,-0.4 -1,-0.3 -23,-0.4 -19,-0.1 0.754 127.0 23.9 -71.1 -26.9 14.3 15.8 20.9 25 81 A S T <4 S- 0 0 3 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.654 92.3-126.1-109.9 -28.1 16.4 15.3 17.7 26 82 A G < + 0 0 6 -4,-3.2 -3,-0.1 1,-0.3 109,-0.1 0.454 57.1 150.7 84.3 2.7 14.7 17.2 14.9 27 83 A Y - 0 0 2 -5,-0.4 -5,-2.9 108,-0.3 2,-0.3 -0.425 29.2-155.8 -64.1 140.8 14.7 13.9 12.8 28 84 A I E -C 21 0A 4 -7,-0.2 2,-0.4 91,-0.2 -7,-0.2 -0.920 23.7-169.3-126.8 148.1 11.8 13.8 10.4 29 85 A E E +C 20 0A 10 -9,-2.1 -9,-2.9 -2,-0.3 2,-0.3 -0.986 22.2 176.0-120.7 141.4 9.7 11.2 8.5 30 86 A A E -C 19 0A 1 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.984 14.7-174.1-144.5 153.8 7.3 12.5 5.8 31 87 A E E -C 18 0A 21 -13,-1.9 -13,-2.8 -2,-0.3 2,-0.5 -0.989 25.6-128.1-140.2 148.2 4.9 11.1 3.1 32 88 A V E -C 17 0A 35 -2,-0.3 -15,-0.2 -15,-0.2 3,-0.0 -0.862 35.0-177.5 -92.9 129.0 2.9 12.8 0.4 33 89 A I E -C 16 0A 8 -17,-2.5 -17,-1.1 -2,-0.5 3,-0.1 -0.904 35.7-120.2-127.1 152.2 -0.7 11.6 0.7 34 90 A P S S- 0 0 108 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.902 89.6 -16.7 -62.1 -40.0 -3.7 12.5 -1.5 35 91 A A S S- 0 0 46 -20,-0.1 2,-2.1 -19,-0.1 5,-0.1 -0.974 76.0 -91.1-161.2 160.6 -5.7 14.1 1.3 36 92 A E + 0 0 49 -2,-0.3 2,-0.2 -3,-0.1 28,-0.0 -0.504 65.5 155.4 -79.8 73.4 -5.8 14.2 5.1 37 93 A T > - 0 0 54 -2,-2.1 4,-2.2 1,-0.1 5,-0.2 -0.617 55.7-115.6 -95.7 160.3 -8.1 11.3 5.7 38 94 A G H > S+ 0 0 8 -2,-0.2 4,-2.8 2,-0.2 5,-0.2 0.895 115.9 52.0 -56.9 -41.8 -8.4 9.1 8.8 39 95 A Q H > S+ 0 0 118 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.921 112.0 44.8 -65.0 -45.9 -7.2 6.0 6.8 40 96 A E H > S+ 0 0 65 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.889 115.2 47.9 -64.5 -40.4 -4.1 7.8 5.4 41 97 A T H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.921 112.2 49.1 -70.2 -43.7 -3.3 9.3 8.8 42 98 A A H X S+ 0 0 10 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.898 111.0 49.9 -58.8 -43.9 -3.7 5.9 10.6 43 99 A Y H X S+ 0 0 32 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.932 110.8 50.2 -61.2 -46.4 -1.5 4.1 8.0 44 100 A F H X S+ 0 0 10 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.940 112.4 46.6 -56.6 -51.5 1.2 6.8 8.5 45 101 A L H X S+ 0 0 2 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.910 110.6 52.2 -59.6 -44.1 1.1 6.5 12.3 46 102 A L H X S+ 0 0 10 -4,-2.5 4,-1.1 1,-0.2 -1,-0.2 0.909 111.6 47.3 -60.1 -42.5 1.2 2.7 12.1 47 103 A K H >X S+ 0 0 16 -4,-2.4 4,-0.8 2,-0.2 3,-0.6 0.938 112.5 48.6 -61.6 -49.9 4.3 2.8 9.8 48 104 A L H >X S+ 0 0 4 -4,-2.7 4,-1.7 1,-0.2 3,-1.2 0.929 109.7 52.4 -58.5 -43.3 6.1 5.3 12.0 49 105 A A H 3< S+ 0 0 2 -4,-2.7 5,-0.3 1,-0.3 -1,-0.2 0.713 106.1 54.1 -69.8 -23.4 5.4 3.3 15.2 50 106 A G H << S+ 0 0 1 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.639 112.6 44.7 -80.0 -15.6 6.8 0.1 13.6 51 107 A R H << S+ 0 0 10 -3,-1.2 -2,-0.2 -4,-0.8 -1,-0.1 0.732 121.7 21.6-103.0 -29.7 10.1 1.9 12.8 52 108 A W S < S- 0 0 5 -4,-1.7 2,-1.5 -49,-0.0 -1,-0.2 -0.934 88.2 -95.7-136.0 158.1 10.8 3.8 16.1 53 109 A P - 0 0 68 0, 0.0 2,-0.7 0, 0.0 -4,-0.1 -0.591 49.6-173.4 -77.9 90.0 9.7 3.4 19.7 54 110 A V + 0 0 12 -2,-1.5 -50,-0.1 -5,-0.3 3,-0.1 -0.767 20.9 160.1 -94.2 113.8 6.8 5.9 19.6 55 111 A K + 0 0 125 -52,-1.8 25,-3.0 -2,-0.7 2,-0.3 0.824 66.3 16.1 -95.0 -41.5 5.2 6.5 23.0 56 112 A T E -ad 4 80A 10 -53,-2.3 -51,-2.5 23,-0.2 2,-0.4 -0.995 56.4-162.1-141.6 137.1 3.4 9.8 22.4 57 113 A V E -ad 5 81A 0 23,-2.3 25,-3.1 -2,-0.3 2,-0.5 -0.993 9.8-152.0-122.4 131.0 2.3 11.9 19.5 58 114 A H E -ad 6 82A 24 -53,-2.8 -51,-2.8 -2,-0.4 2,-0.3 -0.883 24.1-173.2 -92.7 132.9 1.4 15.6 19.6 59 115 A T E - d 0 83A 1 23,-2.1 25,-1.8 -2,-0.5 26,-0.6 -0.780 38.0-122.8-123.9 164.2 -1.2 16.6 16.9 60 116 A D - 0 0 68 -2,-0.3 23,-0.1 23,-0.2 -52,-0.0 0.282 51.7-118.2 -85.2 7.5 -2.8 19.7 15.6 61 117 A N + 0 0 85 1,-0.1 22,-0.1 21,-0.1 5,-0.1 0.695 54.5 165.4 60.5 24.9 -6.3 18.2 16.4 62 118 A G >> - 0 0 22 1,-0.1 3,-1.6 3,-0.1 4,-0.5 -0.214 55.2 -99.1 -64.5 165.6 -7.4 18.3 12.8 63 119 A S H >> S+ 0 0 98 1,-0.3 3,-0.7 2,-0.2 4,-0.6 0.723 120.4 67.5 -64.8 -23.8 -10.4 16.3 11.8 64 120 A N H 34 S+ 0 0 6 1,-0.2 3,-0.4 2,-0.2 6,-0.3 0.826 99.4 52.5 -63.5 -28.7 -8.2 13.4 10.5 65 121 A F H <4 S+ 0 0 4 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.594 101.2 58.5 -83.7 -14.7 -7.1 12.8 14.1 66 122 A T H << S+ 0 0 91 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.567 81.0 115.7 -88.4 -8.5 -10.6 12.6 15.5 67 123 A S S X S- 0 0 26 -4,-0.6 4,-1.8 -3,-0.4 3,-0.4 -0.294 72.5-132.9 -54.0 138.1 -11.3 9.7 13.1 68 124 A T H > S+ 0 0 117 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.815 105.6 64.0 -66.7 -26.4 -12.0 6.5 14.9 69 125 A T H > S+ 0 0 53 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.893 104.0 46.1 -61.7 -40.3 -9.5 4.7 12.5 70 126 A V H > S+ 0 0 0 -3,-0.4 4,-2.6 -6,-0.3 5,-0.2 0.913 111.4 51.5 -70.1 -42.8 -6.7 6.9 14.0 71 127 A K H X S+ 0 0 40 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.929 111.1 48.8 -55.6 -45.8 -7.8 6.2 17.6 72 128 A A H X S+ 0 0 62 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.887 110.8 50.1 -62.6 -42.7 -7.8 2.4 16.8 73 129 A A H X S+ 0 0 17 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.935 110.6 48.9 -62.4 -48.1 -4.4 2.6 15.3 74 130 A C H X>S+ 0 0 1 -4,-2.6 5,-2.8 1,-0.2 4,-0.7 0.901 112.5 48.6 -60.5 -40.8 -2.9 4.5 18.3 75 131 A D H ><5S+ 0 0 133 -4,-2.2 3,-0.6 -5,-0.2 -2,-0.2 0.919 111.4 49.1 -64.7 -43.6 -4.5 2.0 20.7 76 132 A W H 3<5S+ 0 0 84 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.917 117.4 41.6 -60.4 -43.3 -3.2 -1.1 18.8 77 133 A A H 3<5S- 0 0 12 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.481 111.6-117.5 -86.9 -3.2 0.4 0.4 18.7 78 134 A G T <<5 + 0 0 56 -4,-0.7 2,-0.5 -3,-0.6 -3,-0.2 0.851 60.4 152.5 68.2 36.2 0.4 1.7 22.3 79 135 A I < - 0 0 10 -5,-2.8 2,-0.7 -6,-0.2 -23,-0.2 -0.842 43.4-137.0 -97.0 128.8 0.7 5.4 21.2 80 136 A K E -d 56 0A 111 -25,-3.0 -23,-2.3 -2,-0.5 2,-0.6 -0.814 21.0-147.5 -82.2 116.6 -0.7 8.1 23.5 81 137 A Q E -d 57 0A 45 -2,-0.7 2,-0.6 -25,-0.2 -23,-0.2 -0.757 15.3-173.1 -89.0 119.3 -2.4 10.5 21.2 82 138 A E E > -d 58 0A 53 -25,-3.1 -23,-2.1 -2,-0.6 3,-0.7 -0.889 9.4-160.6-118.3 101.2 -2.3 14.1 22.5 83 139 A D E 3 +d 59 0A 61 -2,-0.6 -23,-0.2 1,-0.2 -25,-0.1 -0.622 68.0 12.8 -88.5 136.2 -4.4 16.5 20.5 84 140 A G T 3 S+ 0 0 47 -25,-1.8 -1,-0.2 -2,-0.3 -24,-0.2 0.601 81.9 139.4 82.7 10.3 -3.9 20.3 20.4 85 141 A I < - 0 0 67 -3,-0.7 -1,-0.3 -26,-0.6 2,-0.1 -0.806 40.8-151.8 -86.6 110.4 -0.5 20.2 22.2 86 142 A P 0 0 102 0, 0.0 -27,-0.0 0, 0.0 -26,-0.0 -0.408 360.0 360.0 -78.4 155.0 1.7 22.8 20.5 87 143 A Y 0 0 210 -2,-0.1 4,-0.1 -29,-0.0 3,-0.0 -0.732 360.0 360.0-169.7 360.0 5.3 23.0 20.1 88 ! 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 89 150 A V 0 0 142 0, 0.0 4,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 114.9 13.0 25.7 16.6 90 151 A I >> + 0 0 48 2,-0.2 3,-1.5 1,-0.1 4,-1.0 0.818 360.0 61.2 -87.6 -35.6 10.3 23.5 15.0 91 152 A E H >> S+ 0 0 158 1,-0.3 4,-0.9 2,-0.2 3,-0.5 0.932 103.5 52.6 -49.9 -49.5 8.2 26.4 13.7 92 153 A S H 3> S+ 0 0 66 1,-0.2 4,-0.5 2,-0.1 -1,-0.3 0.610 102.8 64.2 -60.1 -14.7 11.3 27.4 11.6 93 154 A M H <> S+ 0 0 24 -3,-1.5 4,-3.0 2,-0.2 -1,-0.2 0.823 92.5 52.2 -90.7 -36.8 11.4 23.8 10.2 94 155 A N H X S+ 0 0 1 -4,-2.3 4,-0.7 1,-0.2 3,-0.6 0.915 109.0 56.6 -61.0 -45.1 15.1 22.5 1.0 101 162 A I H >X S+ 0 0 5 -4,-3.0 4,-1.3 1,-0.2 3,-0.7 0.865 103.9 56.0 -54.8 -36.4 12.3 21.3 -1.4 102 163 A G H 3< S+ 0 0 54 -4,-1.6 4,-0.4 1,-0.2 -1,-0.2 0.847 102.3 54.8 -61.4 -37.0 13.1 24.4 -3.5 103 164 A Q H << S+ 0 0 111 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.596 121.5 28.5 -76.4 -12.9 16.8 23.5 -3.8 104 165 A V H X< S+ 0 0 4 -4,-0.7 3,-2.3 -3,-0.7 4,-0.3 0.457 89.2 99.9-122.4 -3.6 16.0 20.1 -5.2 105 166 A R G >< S+ 0 0 63 -4,-1.3 3,-1.4 1,-0.3 -2,-0.1 0.845 80.2 56.5 -58.7 -35.9 12.6 20.6 -7.0 106 167 A D G 3 S+ 0 0 150 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.466 101.0 60.3 -77.5 0.3 14.2 20.9 -10.5 107 168 A Q G < S+ 0 0 110 -3,-2.3 2,-0.4 1,-0.0 -1,-0.2 0.402 97.7 66.9 -97.8 -3.8 15.8 17.5 -10.1 108 169 A A < - 0 0 10 -3,-1.4 3,-0.0 -4,-0.3 -1,-0.0 -0.962 64.2-152.0-126.0 134.6 12.5 15.5 -9.6 109 170 A E S S+ 0 0 167 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.863 88.3 37.0 -70.7 -34.2 9.8 15.0 -12.1 110 171 A H S >> S- 0 0 120 1,-0.1 4,-1.3 0, 0.0 3,-0.9 -0.898 81.2-122.6-126.9 146.7 7.2 14.7 -9.3 111 172 A L H 3> S+ 0 0 4 -2,-0.3 4,-2.6 1,-0.3 5,-0.2 0.878 106.6 62.4 -53.9 -43.6 6.8 16.5 -6.0 112 173 A K H 3> S+ 0 0 86 1,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.851 102.8 51.3 -56.5 -34.5 6.9 13.3 -3.8 113 174 A T H <> S+ 0 0 38 -3,-0.9 4,-2.4 1,-0.2 -1,-0.3 0.933 109.3 49.3 -68.1 -43.2 10.4 12.6 -5.0 114 175 A A H X S+ 0 0 0 -4,-1.3 4,-2.5 1,-0.2 -2,-0.2 0.876 107.2 56.5 -61.0 -38.4 11.5 16.1 -4.1 115 176 A V H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.939 108.6 45.8 -59.3 -45.3 9.9 15.7 -0.7 116 177 A Q H X S+ 0 0 1 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.865 110.8 53.7 -71.5 -31.4 12.0 12.6 0.1 117 178 A M H X S+ 0 0 9 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.932 109.7 48.3 -61.3 -44.8 15.2 14.3 -1.2 118 179 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.902 109.2 51.9 -63.1 -41.8 14.5 17.2 1.2 119 180 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.943 110.1 50.6 -59.0 -46.8 13.9 14.7 4.1 120 181 A F H X S+ 0 0 33 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.948 112.3 46.2 -53.2 -52.3 17.3 13.1 3.2 121 182 A I H X S+ 0 0 52 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.932 113.7 47.9 -60.0 -49.4 19.1 16.5 3.2 122 183 A H H >< S+ 0 0 3 -4,-2.8 3,-0.6 1,-0.2 13,-0.5 0.944 113.9 45.8 -57.8 -49.4 17.5 17.6 6.5 123 184 A N H 3< S+ 0 0 4 -4,-2.7 13,-2.4 1,-0.2 14,-0.3 0.763 117.0 43.9 -67.8 -28.4 18.2 14.4 8.4 124 185 A H H 3< S+ 0 0 82 -4,-1.8 2,-0.2 -5,-0.2 -1,-0.2 0.540 86.6 114.4 -91.3 -11.5 21.9 14.2 7.1 125 186 A K << - 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