==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/INHIBITOR 08-FEB-12 4DMN . COMPND 2 MOLECULE: HIV-1 INTEGRASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR L.FENG,M.KVARATSKHELIA . 145 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8423.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 100 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.4 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 . 1 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 . 1 0.7 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 . 7 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 35.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 0 0 0 0 0 0 1 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 55 A D 0 0 174 0, 0.0 25,-0.1 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 -51.2 -17.7 9.4 8.8 2 56 A C - 0 0 68 1,-0.2 4,-0.0 4,-0.1 0, 0.0 -0.095 360.0 -60.1 -85.9 175.3 -20.1 11.8 10.8 3 57 A S > - 0 0 69 1,-0.1 3,-1.0 2,-0.1 23,-0.4 -0.185 44.9-127.0 -50.7 146.1 -20.5 12.9 14.4 4 58 A P T 3 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.777 105.1 51.7 -72.6 -26.4 -21.3 10.1 16.8 5 59 A G T 3 S+ 0 0 10 51,-0.1 52,-2.6 49,-0.1 53,-2.3 0.146 82.1 111.8 -99.9 19.5 -24.4 11.8 18.2 6 60 A I E < +a 58 0A 29 -3,-1.0 19,-1.3 51,-0.2 20,-0.4 -0.815 39.3 169.2 -97.6 130.8 -26.2 12.6 14.8 7 61 A W E -aB 59 24A 0 51,-1.7 53,-2.8 -2,-0.5 2,-0.4 -0.946 24.8-142.9-138.6 155.7 -29.4 10.7 14.0 8 62 A Q E -aB 60 23A 16 15,-2.9 15,-2.7 -2,-0.3 2,-0.4 -0.945 15.4-171.8-121.0 140.4 -32.1 11.0 11.5 9 63 A L E + B 0 22A 3 51,-2.2 53,-0.3 -2,-0.4 2,-0.3 -0.989 14.7 152.8-136.2 127.7 -35.8 10.3 12.3 10 64 A D E - B 0 21A 21 11,-2.2 11,-2.7 -2,-0.4 2,-0.4 -0.945 34.6-121.5-146.5 162.6 -38.7 10.0 9.8 11 65 A C E - B 0 20A 28 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.940 21.9-174.8-109.0 135.2 -42.1 8.4 9.4 12 66 A T E - B 0 19A 29 7,-2.3 7,-3.6 -2,-0.4 2,-0.4 -0.893 17.2-137.0-113.2 160.7 -43.1 6.0 6.6 13 67 A H E + B 0 18A 104 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.917 27.0 163.9-117.5 137.9 -46.6 4.6 6.0 14 68 A L E > + B 0 17A 42 3,-2.3 3,-2.3 -2,-0.4 -2,-0.0 -0.955 69.6 0.2-156.0 130.2 -47.3 1.0 5.1 15 69 A E T 3 S- 0 0 92 -2,-0.3 3,-0.1 1,-0.3 94,-0.1 0.781 129.5 -59.1 61.7 32.6 -50.6 -1.0 5.3 16 70 A G T 3 S+ 0 0 75 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.482 118.7 106.9 73.5 4.3 -52.3 2.2 6.6 17 71 A K E < -B 14 0A 90 -3,-2.3 -3,-2.3 20,-0.0 2,-0.5 -0.688 68.6-118.2-114.0 168.2 -49.9 2.3 9.5 18 72 A V E -BC 13 35A 3 17,-2.0 17,-2.9 -5,-0.2 2,-0.5 -0.898 17.8-165.0-111.1 130.3 -47.0 4.4 10.5 19 73 A I E -BC 12 34A 1 -7,-3.6 -7,-2.3 -2,-0.5 2,-0.5 -0.968 11.0-151.3-110.2 121.1 -43.4 3.2 10.9 20 74 A L E -BC 11 33A 3 13,-3.8 13,-2.1 -2,-0.5 2,-0.5 -0.841 16.8-166.2 -94.9 132.1 -41.1 5.5 12.7 21 75 A V E -BC 10 32A 2 -11,-2.7 -11,-2.2 -2,-0.5 2,-0.4 -0.975 10.6-168.4-128.6 120.1 -37.5 5.0 11.6 22 76 A A E -BC 9 31A 0 9,-3.2 9,-2.0 -2,-0.5 2,-0.5 -0.936 6.5-168.0-109.0 132.0 -34.3 6.3 13.2 23 77 A V E -BC 8 30A 6 -15,-2.7 -15,-2.9 -2,-0.4 2,-0.7 -0.975 19.8-142.3-122.1 124.9 -31.0 6.1 11.4 24 78 A H E > -B 7 0A 0 5,-2.6 4,-2.9 -2,-0.5 5,-0.4 -0.813 24.0-150.4 -80.7 117.2 -27.7 6.7 13.1 25 79 A V T 4 S+ 0 0 50 -19,-1.3 -1,-0.2 -2,-0.7 -18,-0.1 0.887 86.0 51.3 -68.9 -43.6 -26.1 8.4 10.1 26 80 A A T 4 S+ 0 0 8 -23,-0.4 -1,-0.2 -20,-0.4 -19,-0.1 0.820 124.5 28.4 -65.4 -31.6 -22.4 7.5 10.6 27 81 A S T 4 S- 0 0 4 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.763 92.3-125.9 -99.3 -29.0 -23.2 3.8 10.9 28 82 A G < + 0 0 11 -4,-2.9 -3,-0.1 1,-0.3 105,-0.1 0.323 57.0 153.1 89.8 -9.3 -26.4 3.0 8.9 29 83 A Y - 0 0 27 -5,-0.4 -5,-2.6 104,-0.4 2,-0.4 -0.333 27.7-158.1 -59.9 128.5 -27.8 1.4 12.2 30 84 A I E -C 23 0A 0 87,-0.2 2,-0.3 -7,-0.2 -7,-0.2 -0.882 20.4-177.6-112.5 142.6 -31.6 1.5 12.3 31 85 A E E +C 22 0A 20 -9,-2.0 -9,-3.2 -2,-0.4 2,-0.3 -0.982 21.1 178.0-125.2 146.4 -34.1 1.4 15.1 32 86 A A E -C 21 0A 5 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.900 16.6-168.5-146.7 163.2 -37.8 1.4 14.2 33 87 A E E -C 20 0A 71 -13,-2.1 -13,-3.8 -2,-0.3 2,-0.6 -0.966 20.1-131.8-157.9 141.6 -41.3 1.3 15.6 34 88 A V E +C 19 0A 29 -2,-0.3 -15,-0.2 -15,-0.3 3,-0.0 -0.871 29.3 177.8 -98.7 120.6 -44.8 0.8 14.3 35 89 A I E -C 18 0A 9 -17,-2.9 -17,-2.0 -2,-0.6 3,-0.1 -0.825 39.1-121.1-118.1 157.9 -47.4 3.3 15.6 36 90 A P S S- 0 0 107 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.919 89.9 -20.9 -71.3 -36.2 -51.1 3.7 14.7 37 91 A A S S- 0 0 52 -20,-0.1 2,-0.4 -19,-0.1 5,-0.1 -0.976 78.6 -78.2-157.9 171.0 -50.5 7.3 13.5 38 92 A E + 0 0 77 -2,-0.3 2,-0.3 -3,-0.1 3,-0.1 -0.524 55.7 154.7 -69.3 117.3 -48.2 10.3 13.8 39 93 A T > - 0 0 52 -2,-0.4 4,-1.9 1,-0.1 3,-0.4 -0.980 53.9-120.1-139.0 148.8 -48.7 12.3 17.0 40 94 A G H > S+ 0 0 14 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.887 115.1 59.4 -48.3 -41.5 -46.3 14.5 18.9 41 95 A Q H > S+ 0 0 122 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.880 105.4 45.5 -59.9 -43.3 -46.8 12.1 21.8 42 96 A E H > S+ 0 0 68 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.885 114.1 49.6 -67.9 -33.8 -45.5 9.1 19.8 43 97 A T H X S+ 0 0 9 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.964 112.1 46.7 -73.3 -48.7 -42.6 11.1 18.5 44 98 A A H X S+ 0 0 8 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.915 112.9 50.7 -50.3 -53.5 -41.5 12.4 22.0 45 99 A Y H X S+ 0 0 139 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.911 109.6 49.1 -55.9 -49.5 -41.9 8.9 23.4 46 100 A F H X S+ 0 0 7 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.902 110.6 51.5 -59.0 -41.9 -39.7 7.4 20.7 47 101 A L H X S+ 0 0 1 -4,-2.4 4,-3.0 1,-0.2 -1,-0.2 0.910 106.3 54.8 -60.9 -40.3 -37.0 10.1 21.2 48 102 A L H X S+ 0 0 74 -4,-2.4 4,-1.0 2,-0.2 -1,-0.2 0.887 110.3 45.6 -63.7 -37.9 -37.0 9.3 24.9 49 103 A K H >< S+ 0 0 57 -4,-1.8 3,-0.7 2,-0.2 4,-0.5 0.955 113.3 49.0 -67.2 -48.9 -36.3 5.7 24.3 50 104 A L H >X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 3,-1.4 0.932 111.1 50.1 -57.0 -48.3 -33.6 6.4 21.7 51 105 A A H 3< S+ 0 0 25 -4,-3.0 5,-0.3 1,-0.3 -1,-0.2 0.711 103.6 57.8 -68.3 -21.4 -31.9 8.9 24.0 52 106 A G T << S+ 0 0 77 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.553 115.9 37.8 -84.8 -4.5 -31.8 6.6 27.1 53 107 A R T <4 S+ 0 0 134 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.1 0.743 122.1 27.4-114.4 -42.1 -29.9 4.1 25.0 54 108 A W S < S- 0 0 47 -4,-2.6 2,-1.1 -5,-0.2 -1,-0.2 -0.695 85.5-100.3-117.2 168.7 -27.5 6.1 22.8 55 109 A P - 0 0 58 0, 0.0 2,-0.5 0, 0.0 -4,-0.1 -0.831 46.7-175.8 -85.5 101.7 -25.8 9.5 23.1 56 110 A V + 0 0 13 -2,-1.1 -50,-0.2 -5,-0.3 3,-0.1 -0.880 18.5 158.3 -95.2 128.8 -28.2 11.5 20.9 57 111 A K + 0 0 151 -52,-2.6 25,-1.1 -2,-0.5 2,-0.4 0.647 66.9 17.3-115.4 -37.7 -27.1 15.1 20.5 58 112 A T E -ad 6 82A 35 -53,-2.3 -51,-1.7 23,-0.2 -1,-0.5 -0.994 59.0-161.3-140.5 142.3 -28.8 16.2 17.3 59 113 A V E -a 7 0A 2 23,-2.6 2,-0.3 -2,-0.4 -51,-0.2 -0.991 8.7-167.3-126.1 120.0 -31.8 14.8 15.4 60 114 A H E -a 8 0A 33 -53,-2.8 -51,-2.2 -2,-0.4 2,-0.3 -0.771 8.1-178.6-100.6 150.8 -32.4 15.7 11.7 61 115 A T - 0 0 13 -2,-0.3 3,-0.2 23,-0.3 25,-0.2 -0.940 35.8-132.6-139.3 159.6 -35.7 14.9 9.9 62 116 A D S S+ 0 0 118 -53,-0.3 2,-0.3 -2,-0.3 -52,-0.1 0.411 102.4 53.9 -91.3 -0.4 -37.0 15.5 6.4 63 117 A N > - 0 0 72 1,-0.1 3,-2.0 2,-0.0 4,-0.2 -0.746 63.6-176.4-134.7 93.7 -40.2 16.9 7.9 64 118 A G G > S+ 0 0 43 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.698 79.3 67.3 -62.4 -27.0 -39.7 19.7 10.4 65 119 A S G > S+ 0 0 78 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.689 85.9 75.3 -71.3 -16.3 -43.3 20.2 11.3 66 120 A N G < S+ 0 0 34 -3,-2.0 -1,-0.3 1,-0.2 3,-0.3 0.731 99.6 43.8 -53.8 -31.7 -42.9 16.7 12.9 67 121 A F G < S+ 0 0 10 -3,-1.7 -1,-0.2 -4,-0.2 -2,-0.2 0.086 86.1 93.5-108.5 17.3 -41.0 18.5 15.7 68 122 A T < + 0 0 90 -3,-1.3 -1,-0.2 4,-0.1 -2,-0.1 0.693 56.9 101.8 -89.1 -17.9 -43.1 21.5 16.4 69 123 A S S > S- 0 0 35 -4,-0.3 4,-2.6 -3,-0.3 3,-0.3 -0.364 75.9-126.3 -70.2 143.7 -45.4 20.3 19.2 70 124 A T H > S+ 0 0 118 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.884 112.5 62.7 -41.5 -45.2 -44.7 21.3 22.8 71 125 A T H > S+ 0 0 60 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.930 108.1 38.6 -52.9 -51.6 -44.8 17.5 23.5 72 126 A V H > S+ 0 0 1 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.886 113.0 55.0 -69.6 -42.3 -41.8 16.9 21.2 73 127 A K H X S+ 0 0 133 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.834 106.8 54.0 -61.4 -30.3 -39.9 20.0 22.3 74 128 A A H X S+ 0 0 47 -4,-2.3 4,-3.5 -5,-0.2 5,-0.2 0.930 107.4 48.0 -70.3 -47.9 -40.2 18.8 25.9 75 129 A A H X S+ 0 0 6 -4,-1.6 4,-2.5 2,-0.2 6,-0.2 0.932 114.0 47.7 -54.1 -47.1 -38.7 15.4 25.3 76 130 A C H X>S+ 0 0 21 -4,-2.3 5,-3.0 1,-0.2 4,-1.0 0.903 113.9 48.0 -66.4 -41.2 -35.8 17.1 23.4 77 131 A W H ><5S+ 0 0 205 -4,-2.2 3,-0.6 3,-0.2 -2,-0.2 0.944 113.1 46.2 -57.7 -52.5 -35.4 19.6 26.2 78 132 A W H 3<5S+ 0 0 192 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.904 119.4 40.2 -65.4 -37.1 -35.4 17.0 29.0 79 133 A A H 3<5S- 0 0 35 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.500 111.7-114.9 -90.0 -8.4 -33.0 14.6 27.1 80 134 A G T <<5 + 0 0 51 -4,-1.0 2,-0.2 -3,-0.6 -3,-0.2 0.829 63.0 148.7 77.0 33.6 -30.7 17.4 25.8 81 135 A I < - 0 0 9 -5,-3.0 2,-0.3 -6,-0.2 -1,-0.2 -0.627 23.8-174.4 -93.9 154.1 -31.5 16.9 22.1 82 136 A K B -d 58 0A 149 -25,-1.1 -23,-2.6 -2,-0.2 -25,-0.1 -0.956 7.5-158.3-137.3 161.3 -31.5 19.5 19.3 83 137 A Q - 0 0 72 -2,-0.3 2,-0.2 -25,-0.3 -23,-0.1 0.338 21.5-117.3-103.4-125.4 -32.4 19.4 15.6 84 138 A E - 0 0 104 -25,-0.1 2,-2.0 2,-0.1 -23,-0.3 -0.549 16.6-125.9 177.9 124.8 -31.4 21.8 12.7 85 139 A F S S+ 0 0 213 -2,-0.2 2,-0.2 2,-0.1 -25,-0.0 -0.354 95.6 9.4 -77.9 61.7 -33.8 24.1 10.6 86 140 A G 0 0 45 -2,-2.0 -25,-0.3 -25,-0.2 -2,-0.1 -0.824 360.0 360.0 165.5-131.0 -32.6 22.7 7.2 87 141 A I 0 0 157 -2,-0.2 -2,-0.1 -27,-0.1 -25,-0.0 -0.990 360.0 360.0-138.5 360.0 -30.3 19.6 6.5 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 89 152 A E 0 0 146 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-131.0 -29.6 7.7 1.5 90 153 A S + 0 0 50 3,-0.0 2,-5.9 4,-0.0 0, 0.0 -0.851 360.0 169.1-110.1 1.7 -32.4 6.6 1.8 91 154 A M S > S+ 0 0 46 -2,-0.2 4,-4.6 1,-0.2 5,-0.3 0.071 76.5 82.6 46.5 -39.8 -32.4 3.3 3.7 92 155 A N H > S+ 0 0 32 -2,-5.9 4,-1.3 2,-0.3 -1,-0.2 0.796 92.9 45.6 -57.8 -31.4 -36.2 3.9 3.8 93 156 A K H > S+ 0 0 113 2,-0.1 4,-1.8 3,-0.1 -1,-0.3 0.913 116.4 48.9 -65.5 -43.1 -36.1 2.5 0.3 94 157 A E H > S+ 0 0 43 1,-0.2 4,-2.4 2,-0.2 -2,-0.3 0.910 110.4 46.5 -68.4 -47.2 -33.9 -0.2 1.9 95 158 A L H X S+ 0 0 5 -4,-4.6 4,-3.0 1,-0.2 -1,-0.2 0.919 112.7 48.8 -65.6 -50.5 -36.0 -1.0 5.0 96 159 A K H X S+ 0 0 66 -4,-1.3 4,-3.4 -5,-0.3 -1,-0.2 0.851 108.9 55.1 -51.0 -49.7 -39.3 -1.3 3.0 97 160 A K H X S+ 0 0 126 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.998 110.6 44.6 -46.9 -59.8 -37.5 -3.5 0.5 98 161 A I H X S+ 0 0 15 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.870 110.4 55.1 -58.0 -38.4 -36.4 -5.9 3.3 99 162 A I H >X S+ 0 0 3 -4,-3.0 4,-1.7 1,-0.2 3,-1.0 0.966 103.7 56.9 -54.0 -51.6 -39.9 -5.6 4.8 100 163 A G H 3< S+ 0 0 54 -4,-3.4 4,-0.3 1,-0.3 -2,-0.2 0.857 104.7 50.2 -50.3 -45.0 -41.3 -6.8 1.4 101 164 A Q H 3< S+ 0 0 120 -4,-1.6 -1,-0.3 1,-0.2 3,-0.2 0.812 118.6 37.9 -59.5 -33.3 -39.2 -10.0 1.5 102 165 A V H XX S+ 0 0 7 -4,-1.3 3,-2.2 -3,-1.0 4,-0.7 0.589 82.5 101.5 -99.2 -13.6 -40.3 -11.0 5.1 103 166 A R G >< S+ 0 0 60 -4,-1.7 3,-0.6 1,-0.3 -1,-0.1 0.745 82.4 51.4 -46.4 -34.9 -44.0 -9.9 5.1 104 167 A D G 34 S+ 0 0 133 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.756 101.3 62.2 -74.9 -24.9 -45.4 -13.5 4.6 105 168 A Q G <4 S+ 0 0 127 -3,-2.2 2,-0.4 -4,-0.1 -1,-0.2 0.647 106.5 50.0 -78.8 -16.1 -43.3 -14.8 7.4 106 169 A A << - 0 0 9 -4,-0.7 -1,-0.1 -3,-0.6 6,-0.0 -0.974 65.2-150.8-126.7 139.6 -45.1 -12.6 9.9 107 170 A E S S+ 0 0 163 -2,-0.4 2,-0.4 1,-0.1 -1,-0.1 0.934 85.5 51.2 -65.2 -49.9 -48.8 -12.0 10.6 108 171 A H S > S- 0 0 93 1,-0.1 4,-1.9 4,-0.0 3,-0.5 -0.769 75.4-135.9-101.0 135.5 -48.3 -8.4 11.8 109 172 A L H > S+ 0 0 6 -2,-0.4 4,-2.8 1,-0.2 5,-0.2 0.903 105.7 68.3 -44.7 -49.1 -46.5 -5.7 10.0 110 173 A K H > S+ 0 0 137 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.900 104.8 39.9 -26.0 -68.5 -45.1 -4.9 13.6 111 174 A T H > S+ 0 0 65 -3,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.892 111.7 54.7 -61.4 -44.7 -43.1 -8.2 13.5 112 175 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.897 106.7 53.9 -61.5 -38.2 -42.0 -8.0 9.9 113 176 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.907 109.0 46.7 -60.3 -44.3 -40.5 -4.6 10.5 114 177 A Q H X S+ 0 0 78 -4,-1.6 4,-2.8 -5,-0.2 -1,-0.2 0.886 111.2 52.3 -71.4 -34.7 -38.4 -5.8 13.4 115 178 A M H X S+ 0 0 60 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.945 112.1 46.4 -60.1 -48.3 -37.3 -8.7 11.4 116 179 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.879 111.4 51.0 -61.9 -39.6 -36.3 -6.3 8.6 117 180 A V H X S+ 0 0 13 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.951 110.9 49.9 -62.2 -44.5 -34.5 -4.0 11.2 118 181 A F H X S+ 0 0 129 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.905 111.1 47.3 -61.9 -45.2 -32.6 -7.1 12.5 119 182 A I H X S+ 0 0 50 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.930 113.9 48.8 -62.7 -45.1 -31.5 -8.2 9.0 120 183 A H H < S+ 0 0 12 -4,-2.3 13,-0.5 1,-0.2 -2,-0.2 0.942 111.7 46.6 -60.3 -47.6 -30.4 -4.7 8.1 121 184 A N H < S+ 0 0 14 -4,-2.8 13,-2.6 1,-0.2 14,-0.4 0.740 117.4 45.5 -69.6 -21.1 -28.4 -4.1 11.3 122 185 A K H < S+ 0 0 113 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.800 81.3 117.2 -93.7 -28.5 -26.7 -7.5 11.0 123 186 A K S < S- 0 0 133 -4,-2.1 10,-0.6 -5,-0.1 2,-0.1 -0.110 70.8-109.8 -50.2 130.3 -25.8 -7.6 7.2 124 187 A R B -E 132 0B 166 8,-0.2 7,-0.2 1,-0.1 8,-0.2 -0.384 40.5 -94.7 -63.8 127.8 -22.0 -7.8 6.5 125 188 A K - 0 0 32 5,-0.7 -1,-0.1 6,-0.7 7,-0.1 -0.271 52.1 -95.9 -50.1 117.8 -20.5 -4.6 5.0 126 189 A G S S- 0 0 98 -3,-0.1 -1,-0.2 3,-0.1 2,-0.1 0.439 89.5 -42.3 -5.7 -45.0 -20.5 -5.1 1.2 127 190 A G S S+ 0 0 55 1,-0.5 -2,-0.1 4,-0.1 0, 0.0 -0.313 112.0 37.0-153.7-117.0 -16.9 -6.4 1.2 128 191 A I S S+ 0 0 107 1,-0.2 2,-1.8 -2,-0.1 -1,-0.5 -0.011 114.3 29.1 -54.2 158.1 -13.7 -5.3 3.0 129 192 A G S S- 0 0 74 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.1 -0.694 86.5-162.2 79.2 -79.8 -13.8 -4.0 6.6 130 193 A G + 0 0 21 -2,-1.8 -5,-0.7 1,-0.3 -1,-0.2 0.256 31.6 145.8 94.8 -10.6 -16.9 -6.3 6.9 131 194 A Y - 0 0 121 -7,-0.2 -6,-0.7 1,-0.1 -1,-0.3 -0.266 44.9-128.3 -58.5 142.2 -18.4 -4.7 9.9 132 195 A S B > -E 124 0B 6 -8,-0.2 4,-2.9 -7,-0.1 3,-0.3 -0.507 27.1-104.3 -83.7 161.7 -22.3 -4.7 10.1 133 196 A A H > S+ 0 0 8 -10,-0.6 4,-2.4 -13,-0.5 -104,-0.4 0.933 125.6 52.1 -50.2 -46.6 -24.3 -1.5 10.8 134 197 A G H > S+ 0 0 15 -13,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.816 110.9 46.3 -58.6 -39.1 -24.9 -2.9 14.3 135 198 A E H > S+ 0 0 90 -14,-0.4 4,-1.7 -3,-0.3 -1,-0.2 0.884 111.5 51.7 -69.7 -40.1 -21.1 -3.5 14.8 136 199 A R H X S+ 0 0 80 -4,-2.9 4,-3.2 2,-0.2 5,-0.2 0.894 104.1 55.9 -67.6 -38.6 -20.1 -0.0 13.5 137 200 A I H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.925 111.0 44.5 -56.7 -46.0 -22.5 1.9 15.8 138 201 A V H X S+ 0 0 83 -4,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.815 113.4 51.7 -70.4 -32.5 -21.0 0.3 18.8 139 202 A D H X S+ 0 0 76 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.947 111.3 46.8 -65.3 -49.1 -17.5 0.9 17.4 140 203 A I H X S+ 0 0 29 -4,-3.2 4,-2.9 1,-0.2 -2,-0.2 0.934 115.5 45.5 -60.2 -45.0 -18.1 4.6 16.7 141 204 A I H < S+ 0 0 24 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.795 116.7 43.2 -75.5 -30.0 -19.7 5.2 20.2 142 205 A A H >X S+ 0 0 56 -4,-1.7 4,-1.1 -5,-0.2 3,-0.9 0.856 114.6 50.6 -76.8 -40.7 -17.0 3.3 22.1 143 206 A T H >< S+ 0 0 92 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.939 109.7 50.8 -60.5 -49.6 -14.2 4.9 20.1 144 207 A D T 3< S+ 0 0 105 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.418 101.1 64.5 -69.0 1.5 -15.7 8.4 20.7 145 208 A I T <4 0 0 138 -3,-0.9 -1,-0.2 -5,-0.1 -2,-0.2 0.791 360.0 360.0 -94.8 -36.1 -15.8 7.6 24.5 146 209 A Q << 0 0 124 -4,-1.1 -3,-0.1 -3,-0.7 -2,-0.0 0.420 360.0 360.0 -88.9 360.0 -12.0 7.4 24.6