==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 06-MAR-12 4E1M . COMPND 2 MOLECULE: HIV-1 INTEGRASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR E.B.LANSDON . 148 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8501.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.7 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 . 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 . 9 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 37.8 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 2 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 . 0 0 0 0 0 0 1 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 56 A C 0 0 113 0, 0.0 24,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -55.7 52.8 -11.6 -0.2 2 57 A S > - 0 0 60 1,-0.2 3,-1.0 2,-0.1 23,-0.4 -0.023 360.0-136.5 -40.6 131.9 51.9 -13.0 -3.6 3 58 A P T 3 S+ 0 0 29 0, 0.0 -1,-0.2 0, 0.0 144,-0.1 0.455 94.4 61.2 -77.5 -4.3 50.9 -10.1 -5.8 4 59 A G T 3 S+ 0 0 0 51,-0.1 52,-2.6 49,-0.0 53,-1.8 0.390 79.1 106.3-102.8 3.0 47.9 -11.9 -7.4 5 60 A I E < +a 57 0A 33 -3,-1.0 19,-1.3 51,-0.2 20,-0.5 -0.724 38.7 171.8 -97.3 125.8 45.8 -12.5 -4.2 6 61 A W E -aB 58 23A 1 51,-2.3 53,-3.0 -2,-0.5 2,-0.5 -0.951 20.9-145.9-126.0 145.9 42.7 -10.6 -3.4 7 62 A Q E -aB 59 22A 9 15,-2.8 15,-2.6 -2,-0.4 2,-0.4 -0.960 14.5-163.6-112.8 128.5 40.2 -11.2 -0.6 8 63 A L E + B 0 21A 0 51,-2.7 53,-0.4 -2,-0.5 54,-0.4 -0.928 17.3 157.8-113.8 131.2 36.5 -10.4 -1.2 9 64 A D E - B 0 20A 19 11,-2.4 11,-3.2 -2,-0.4 2,-0.4 -0.985 29.4-133.3-147.2 154.1 33.9 -10.0 1.5 10 65 A X E - B 0 19A 30 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.867 19.0-175.0-110.8 143.9 30.5 -8.3 1.9 11 66 A T E - B 0 18A 37 7,-2.2 7,-3.3 -2,-0.4 2,-0.4 -0.918 17.1-132.5-129.7 160.3 29.4 -6.1 4.7 12 67 A H E + B 0 17A 107 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.930 28.2 160.4-117.9 138.6 26.0 -4.5 5.4 13 68 A L E > S+ B 0 16A 53 3,-1.7 3,-2.2 -2,-0.4 -2,-0.0 -0.954 70.2 1.1-150.9 139.7 25.3 -1.0 6.4 14 69 A E T 3 S- 0 0 110 -2,-0.3 3,-0.1 1,-0.3 103,-0.1 0.796 127.2 -61.6 54.4 33.1 22.0 1.0 6.2 15 70 A G T 3 S+ 0 0 81 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.704 117.6 105.9 68.8 19.6 20.3 -2.0 4.7 16 71 A K E < -B 13 0A 103 -3,-2.2 -3,-1.7 20,-0.0 2,-0.5 -0.755 68.5-116.3-124.1 171.7 22.6 -2.0 1.7 17 72 A V E -BC 12 34A 9 17,-1.2 17,-2.9 -2,-0.2 2,-0.6 -0.942 16.8-162.8-121.5 129.2 25.5 -4.2 0.8 18 73 A I E -BC 11 33A 0 -7,-3.3 -7,-2.2 -2,-0.5 2,-0.6 -0.921 7.4-155.3-110.6 118.7 29.1 -3.3 0.4 19 74 A L E -BC 10 32A 0 13,-2.8 13,-2.0 -2,-0.6 2,-0.5 -0.829 16.0-168.5 -92.1 123.4 31.4 -5.6 -1.5 20 75 A V E -BC 9 31A 0 -11,-3.2 -11,-2.4 -2,-0.6 2,-0.5 -0.952 10.2-171.7-119.4 123.4 35.0 -5.1 -0.4 21 76 A A E -BC 8 30A 0 9,-2.9 9,-2.4 -2,-0.5 2,-0.5 -0.971 7.0-166.5-113.2 125.3 38.1 -6.5 -2.2 22 77 A V E -BC 7 29A 0 -15,-2.6 -15,-2.8 -2,-0.5 2,-1.0 -0.939 22.0-137.2-111.5 126.1 41.4 -6.1 -0.5 23 78 A H E >>> -BC 6 28A 0 5,-2.8 4,-2.6 -2,-0.5 3,-1.4 -0.756 26.0-149.7 -74.9 104.2 44.7 -6.8 -2.3 24 79 A V T 345S+ 0 0 15 -19,-1.3 -1,-0.2 -2,-1.0 -18,-0.1 0.823 86.2 52.1 -53.6 -41.3 46.2 -8.7 0.6 25 80 A A T 345S+ 0 0 32 -20,-0.5 -1,-0.3 -23,-0.4 -19,-0.1 0.757 125.0 23.5 -71.6 -20.9 49.9 -7.8 -0.0 26 81 A S T <45S- 0 0 2 -3,-1.4 -2,-0.2 2,-0.1 -1,-0.2 0.602 93.4-123.7-119.3 -19.0 49.3 -4.0 -0.2 27 82 A G T <5 + 0 0 1 -4,-2.6 -3,-0.1 1,-0.3 112,-0.1 0.450 57.8 151.9 82.7 -0.0 46.1 -3.3 1.7 28 83 A Y E < -C 23 0A 37 -5,-0.5 -5,-2.8 111,-0.3 2,-0.4 -0.392 30.7-150.0 -68.3 140.9 44.7 -1.6 -1.4 29 84 A I E -C 22 0A 0 96,-0.2 2,-0.4 -7,-0.2 -7,-0.2 -0.904 23.6-174.3-121.1 139.1 40.9 -1.7 -1.6 30 85 A E E +C 21 0A 46 -9,-2.4 -9,-2.9 -2,-0.4 2,-0.3 -0.997 26.0 170.8-117.9 129.3 38.3 -1.7 -4.4 31 86 A A E +C 20 0A 3 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.986 13.4 179.3-140.0 149.5 34.8 -1.5 -3.1 32 87 A E E -C 19 0A 68 -13,-2.0 -13,-2.8 -2,-0.3 2,-0.5 -0.989 29.5-121.6-144.9 149.9 31.3 -1.0 -4.5 33 88 A V E -C 18 0A 36 -2,-0.3 -15,-0.2 -15,-0.2 3,-0.1 -0.837 34.0-168.8 -89.6 129.1 27.8 -0.8 -3.1 34 89 A I E -C 17 0A 8 -17,-2.9 -17,-1.2 -2,-0.5 3,-0.1 -0.883 28.3-125.0-119.9 151.3 25.5 -3.5 -4.6 35 90 A P S S- 0 0 101 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.936 89.0 -5.6 -63.5 -46.4 21.7 -3.9 -4.4 36 91 A A S S- 0 0 44 -20,-0.1 2,-2.2 -19,-0.1 5,-0.2 -0.968 78.2 -97.4-143.5 157.1 21.8 -7.4 -3.0 37 92 A E + 0 0 66 -2,-0.3 2,-0.3 -3,-0.1 3,-0.0 -0.532 66.8 152.6 -71.2 77.4 24.3 -10.1 -2.2 38 93 A T > - 0 0 54 -2,-2.2 4,-2.1 1,-0.1 5,-0.1 -0.779 58.5-126.5-109.4 156.4 23.7 -12.0 -5.5 39 94 A G H > S+ 0 0 19 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.845 113.5 61.3 -61.8 -33.2 26.1 -14.3 -7.5 40 95 A Q H > S+ 0 0 144 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.934 106.8 42.2 -57.1 -48.2 25.2 -12.0 -10.4 41 96 A E H > S+ 0 0 56 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.887 115.7 49.6 -70.2 -37.4 26.6 -9.0 -8.6 42 97 A T H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.918 110.5 50.1 -67.7 -43.0 29.7 -10.9 -7.4 43 98 A A H X S+ 0 0 11 -4,-3.2 4,-2.2 2,-0.2 -2,-0.2 0.918 112.6 46.8 -59.5 -48.0 30.4 -12.3 -10.9 44 99 A Y H X S+ 0 0 133 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.940 111.5 50.6 -61.4 -48.5 30.2 -8.9 -12.5 45 100 A F H X S+ 0 0 12 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.920 110.8 50.2 -53.9 -47.0 32.4 -7.3 -9.8 46 101 A L H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.893 107.3 52.2 -62.4 -42.8 35.0 -10.0 -10.3 47 102 A L H X S+ 0 0 71 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.891 112.6 47.1 -60.4 -37.2 35.1 -9.6 -14.1 48 103 A K H X S+ 0 0 53 -4,-2.0 4,-0.6 2,-0.2 3,-0.5 0.948 112.4 47.8 -69.5 -47.4 35.7 -5.9 -13.6 49 104 A L H >X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 3,-1.4 0.921 110.6 52.7 -56.7 -48.0 38.4 -6.4 -10.9 50 105 A A H 3< S+ 0 0 29 -4,-2.6 5,-0.3 1,-0.3 -1,-0.2 0.755 105.6 53.8 -62.7 -27.5 40.1 -8.9 -13.1 51 106 A G H 3< S+ 0 0 65 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.573 115.7 40.4 -83.5 -9.2 40.2 -6.6 -16.1 52 107 A R H << S+ 0 0 159 -3,-1.4 -2,-0.2 -4,-0.6 -3,-0.1 0.747 123.2 23.2-108.8 -34.4 41.9 -3.9 -14.0 53 108 A W S < S- 0 0 47 -4,-2.4 2,-1.2 -5,-0.1 -1,-0.3 -0.893 88.7 -98.0-132.3 156.7 44.4 -5.8 -11.9 54 109 A P - 0 0 62 0, 0.0 2,-0.6 0, 0.0 -4,-0.1 -0.700 46.1-172.4 -79.6 99.5 46.1 -9.1 -12.4 55 110 A V + 0 0 15 -2,-1.2 -50,-0.2 -5,-0.3 3,-0.1 -0.834 20.3 158.5 -97.0 117.0 43.9 -11.4 -10.2 56 111 A K + 0 0 118 -52,-2.6 25,-2.3 -2,-0.6 2,-0.4 0.808 66.1 17.2-102.4 -39.4 45.2 -15.0 -9.7 57 112 A T E -ad 5 81A 29 -53,-1.8 -51,-2.3 23,-0.2 2,-0.5 -0.992 60.9-151.8-140.1 138.4 43.5 -16.1 -6.5 58 113 A V E -ad 6 82A 0 23,-1.3 25,-1.3 -2,-0.4 2,-0.3 -0.954 11.5-171.7-114.2 132.0 40.5 -15.0 -4.5 59 114 A H E +a 7 0A 11 -53,-3.0 -51,-2.7 -2,-0.5 2,-0.3 -0.735 9.1 174.5-107.8 165.0 40.1 -15.5 -0.8 60 115 A T - 0 0 14 -2,-0.3 3,-0.2 -53,-0.2 -51,-0.2 -0.974 41.1-132.6-162.5 159.4 37.0 -14.9 1.3 61 116 A D S S+ 0 0 127 -53,-0.4 2,-0.3 -2,-0.3 -52,-0.1 0.370 106.5 50.5 -95.1 0.1 35.6 -15.3 4.8 62 117 A N > - 0 0 69 -54,-0.4 3,-1.6 1,-0.1 -1,-0.2 -0.719 64.6-180.0-137.0 88.6 32.4 -16.7 3.2 63 118 A G G > S+ 0 0 44 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.754 75.2 69.6 -61.5 -28.8 33.2 -19.5 0.8 64 119 A S G > S+ 0 0 71 1,-0.3 3,-1.2 2,-0.1 -1,-0.3 0.718 83.4 73.2 -63.2 -19.1 29.5 -20.1 -0.1 65 120 A N G < S+ 0 0 34 -3,-1.6 -1,-0.3 1,-0.3 3,-0.2 0.558 94.9 53.5 -73.1 -3.5 29.4 -16.8 -1.9 66 121 A F G < S+ 0 0 11 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.1 0.021 84.9 85.4-119.3 26.2 31.5 -18.2 -4.7 67 122 A T < + 0 0 85 -3,-1.2 -1,-0.1 4,-0.1 -2,-0.1 0.533 59.6 108.6-104.2 -11.5 29.5 -21.3 -5.6 68 123 A S S > S- 0 0 36 -4,-0.2 4,-2.6 -3,-0.2 5,-0.2 -0.277 76.8-118.4 -71.6 158.4 26.9 -19.9 -8.0 69 124 A A H > S+ 0 0 84 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.889 114.7 52.8 -59.1 -41.3 27.0 -20.8 -11.7 70 125 A T H > S+ 0 0 59 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.932 111.3 44.9 -64.0 -44.7 27.5 -17.1 -12.6 71 126 A V H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.905 112.3 50.9 -66.7 -42.9 30.5 -16.7 -10.2 72 127 A K H X S+ 0 0 121 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.910 109.4 52.7 -58.8 -40.3 32.1 -20.0 -11.4 73 128 A A H X S+ 0 0 51 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.910 108.5 49.4 -63.2 -41.5 31.7 -18.8 -14.9 74 129 A A H X S+ 0 0 6 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.896 112.6 46.1 -64.3 -43.8 33.4 -15.4 -14.2 75 130 A X H X>S+ 0 0 20 -4,-2.1 5,-2.9 2,-0.2 4,-0.8 0.879 113.6 50.4 -69.3 -37.6 36.4 -17.1 -12.4 76 131 A W H ><5S+ 0 0 203 -4,-2.6 3,-0.5 -5,-0.2 -2,-0.2 0.940 113.0 45.1 -61.0 -48.5 36.7 -19.6 -15.3 77 132 A W H 3<5S+ 0 0 189 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.905 117.2 44.0 -64.2 -39.8 36.6 -16.9 -18.0 78 133 A A H 3<5S- 0 0 31 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.502 111.9-117.1 -89.3 -4.3 39.1 -14.7 -16.1 79 134 A G T <<5 + 0 0 57 -4,-0.8 2,-0.5 -3,-0.5 -3,-0.2 0.801 57.8 158.9 77.0 30.9 41.4 -17.6 -15.2 80 135 A I < - 0 0 7 -5,-2.9 2,-0.3 -6,-0.2 -1,-0.2 -0.769 27.3-155.6 -94.7 125.3 40.9 -17.2 -11.5 81 136 A K E -d 57 0A 155 -25,-2.3 -23,-1.3 -2,-0.5 2,-0.4 -0.723 13.5-136.1 -94.0 147.0 41.6 -20.1 -9.1 82 137 A Q E -d 58 0A 63 -2,-0.3 2,-0.4 -25,-0.2 -23,-0.1 -0.813 6.0-134.0-106.8 146.3 40.0 -20.3 -5.8 83 138 A E - 0 0 78 -25,-1.3 2,-0.6 -2,-0.4 -23,-0.1 -0.778 16.3-132.1 -90.8 137.3 41.5 -21.2 -2.4 84 139 A F S S- 0 0 207 -2,-0.4 -25,-0.0 -25,-0.1 -2,-0.0 -0.839 79.5 -26.3 -85.5 120.8 39.7 -23.6 -0.2 85 140 A G S S- 0 0 49 -2,-0.6 -25,-0.2 1,-0.1 -2,-0.1 -0.263 104.3 -60.2 64.6-161.0 39.7 -21.9 3.2 86 141 A I 0 0 76 -27,-0.1 -1,-0.1 -25,-0.1 -27,-0.0 -0.959 360.0 360.0-126.1 116.9 42.5 -19.4 3.8 87 142 A P 0 0 89 0, 0.0 -2,-0.1 0, 0.0 -4,-0.0 0.141 360.0 360.0 -39.0 360.0 46.1 -20.8 3.7 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 89 144 A N 0 0 95 0, 0.0 3,-0.4 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 111.2 50.3 -17.2 6.2 90 145 A P > + 0 0 117 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.806 360.0 63.3 -70.8 -34.5 51.7 -15.3 9.3 91 146 A Q T 3 S+ 0 0 86 1,-0.2 0, 0.0 3,-0.0 0, 0.0 0.802 109.2 39.9 -64.2 -30.0 52.9 -12.2 7.4 92 147 A S T >> S+ 0 0 30 -3,-0.4 3,-2.5 2,-0.1 4,-0.6 0.313 80.1 147.1-103.1 8.6 49.3 -11.3 6.4 93 148 A Q T <4 S- 0 0 79 -3,-1.1 0, 0.0 1,-0.3 0, 0.0 -0.218 81.8 -9.7 -49.9 115.7 47.6 -12.2 9.7 94 149 A G T 3> S+ 0 0 38 1,-0.1 4,-2.7 3,-0.0 -1,-0.3 0.503 97.5 122.7 72.7 3.7 44.7 -9.9 10.3 95 150 A V H <> S+ 0 0 42 -3,-2.5 4,-2.6 2,-0.2 5,-0.2 0.947 78.0 43.5 -57.8 -50.6 45.7 -7.6 7.4 96 151 A I H X S+ 0 0 14 -4,-0.6 4,-2.3 1,-0.2 5,-0.2 0.907 114.6 50.9 -64.2 -41.2 42.3 -8.1 5.6 97 152 A E H > S+ 0 0 131 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.929 111.5 47.8 -57.8 -48.5 40.5 -7.6 9.0 98 153 A S H X S+ 0 0 46 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.916 110.3 51.1 -62.4 -45.1 42.4 -4.5 9.7 99 154 A M H X S+ 0 0 23 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.920 110.5 48.1 -61.6 -44.1 41.8 -3.0 6.2 100 155 A N H X S+ 0 0 29 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.859 111.1 53.5 -61.7 -34.8 38.0 -3.6 6.5 101 156 A K H X S+ 0 0 128 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.922 110.3 45.0 -65.3 -46.0 38.2 -2.0 9.9 102 157 A E H X S+ 0 0 74 -4,-2.6 4,-3.1 2,-0.2 5,-0.2 0.941 112.9 50.8 -63.4 -48.2 39.9 1.1 8.6 103 158 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.928 111.2 48.4 -54.5 -46.7 37.5 1.4 5.7 104 159 A K H X S+ 0 0 55 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.923 112.0 50.1 -60.2 -42.9 34.5 1.1 8.0 105 160 A K H X S+ 0 0 132 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.922 112.2 46.2 -62.8 -46.5 36.0 3.7 10.3 106 161 A I H X S+ 0 0 3 -4,-3.1 4,-1.8 2,-0.2 5,-0.3 0.920 107.3 57.2 -62.0 -45.5 36.6 6.2 7.4 107 162 A I H X S+ 0 0 6 -4,-2.9 4,-1.4 1,-0.2 3,-0.2 0.915 107.1 51.1 -51.9 -42.9 33.1 5.6 6.0 108 163 A G H < S+ 0 0 55 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.891 107.8 51.9 -59.5 -41.9 31.9 6.7 9.4 109 164 A Q H < S+ 0 0 112 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.794 120.7 30.7 -67.5 -31.4 34.0 9.9 9.4 110 165 A V H >< S+ 0 0 11 -4,-1.8 3,-2.2 -3,-0.2 4,-0.5 0.489 88.7 101.6-106.3 -7.4 32.8 11.1 5.9 111 166 A R G >< S+ 0 0 54 -4,-1.4 3,-1.2 -5,-0.3 -2,-0.1 0.822 77.5 56.4 -52.0 -37.4 29.2 9.7 5.9 112 167 A D G 3 S+ 0 0 131 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.603 95.0 67.8 -75.3 -9.8 27.5 13.0 6.7 113 168 A Q G < S+ 0 0 117 -3,-2.2 2,-0.3 2,-0.0 -1,-0.3 0.662 100.9 51.6 -81.3 -16.4 29.1 14.8 3.8 114 169 A A < - 0 0 18 -3,-1.2 3,-0.0 -4,-0.5 6,-0.0 -0.877 66.8-143.3-124.0 153.6 27.1 12.7 1.2 115 170 A E S S+ 0 0 160 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 0.917 87.6 55.2 -72.5 -47.5 23.5 11.9 0.6 116 171 A H S >> S- 0 0 90 1,-0.1 4,-1.8 2,-0.0 3,-0.5 -0.694 72.6-139.7 -99.6 139.4 24.2 8.3 -0.6 117 172 A L H 3> S+ 0 0 4 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.897 104.9 60.7 -53.6 -40.1 26.1 5.6 1.2 118 173 A K H 3> S+ 0 0 124 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.878 103.8 49.8 -63.1 -33.6 27.6 4.6 -2.1 119 174 A T H <> S+ 0 0 60 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.926 110.4 49.5 -66.7 -45.4 29.2 8.1 -2.4 120 175 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.882 108.3 54.6 -61.8 -38.5 30.6 7.9 1.1 121 176 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.922 108.5 47.3 -60.7 -45.3 32.0 4.4 0.3 122 177 A Q H X S+ 0 0 75 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.863 110.9 51.5 -69.1 -34.6 33.9 5.7 -2.7 123 178 A M H X S+ 0 0 64 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.922 110.5 49.8 -62.7 -42.4 35.2 8.7 -0.7 124 179 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.898 108.7 51.7 -64.5 -39.3 36.4 6.2 2.0 125 180 A V H X S+ 0 0 13 -4,-2.4 4,-2.7 2,-0.2 -96,-0.2 0.926 110.4 48.9 -59.6 -47.9 38.1 4.1 -0.7 126 181 A F H X S+ 0 0 131 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.957 113.5 47.0 -53.3 -54.7 40.0 7.2 -2.0 127 182 A I H X S+ 0 0 59 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.931 114.4 46.9 -57.0 -50.0 41.0 8.2 1.5 128 183 A H H >< S+ 0 0 15 -4,-2.8 3,-0.8 1,-0.2 11,-0.5 0.931 111.2 49.3 -56.9 -51.2 42.2 4.7 2.4 129 184 A N H 3< S+ 0 0 18 -4,-2.7 11,-2.7 1,-0.2 12,-0.4 0.797 115.9 42.7 -66.3 -28.2 44.2 4.0 -0.8 130 185 A K H 3< S+ 0 0 131 -4,-1.8 -1,-0.2 -5,-0.2 2,-0.2 0.564 84.7 118.5 -94.1 -9.1 46.1 7.3 -0.6 131 186 A K << - 0 0 117 -4,-1.0 8,-0.5 -3,-0.8 2,-0.4 -0.403 57.6-140.2 -67.7 124.2 46.8 7.3 3.1 132 187 A R 0 0 151 -2,-0.2 6,-0.2 6,-0.2 -1,-0.1 -0.720 360.0 360.0 -80.4 129.6 50.5 7.3 4.0 133 188 A K 0 0 192 4,-1.2 -1,-0.2 -2,-0.4 5,-0.1 0.869 360.0 360.0 -64.3 360.0 51.4 5.0 7.0 134 ! 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 0.0 135 192 A G 0 0 132 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 18.4 59.3 7.4 5.1 136 193 A G - 0 0 17 1,-0.0 2,-0.3 -4,-0.0 -4,-0.1 -0.461 360.0-134.9 -98.5 170.2 56.2 5.3 4.6 137 194 A Y - 0 0 146 -2,-0.1 -4,-1.2 -5,-0.1 2,-0.2 -0.801 14.4-116.0-122.2 163.0 54.0 4.5 1.6 138 195 A S > - 0 0 6 -2,-0.3 4,-2.9 -6,-0.2 -6,-0.2 -0.506 32.4-108.5 -89.7 165.8 50.2 4.3 0.8 139 196 A A H > S+ 0 0 3 -11,-0.5 4,-2.9 -8,-0.5 -111,-0.3 0.922 121.6 53.5 -57.4 -43.3 48.3 1.2 -0.3 140 197 A G H > S+ 0 0 22 -11,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.852 110.8 44.9 -62.4 -37.1 48.0 2.7 -3.7 141 198 A E H > S+ 0 0 65 -12,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.909 113.0 52.6 -71.8 -40.3 51.8 3.2 -4.0 142 199 A R H X S+ 0 0 81 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.925 106.8 50.2 -61.9 -47.2 52.4 -0.3 -2.6 143 200 A I H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.920 110.5 49.7 -62.5 -40.9 50.2 -2.1 -5.0 144 201 A V H X S+ 0 0 85 -4,-1.3 4,-2.6 -5,-0.2 -1,-0.2 0.903 112.6 47.5 -63.2 -39.5 51.8 -0.4 -8.1 145 202 A D H X S+ 0 0 105 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.910 111.9 49.9 -67.0 -43.6 55.4 -1.2 -6.8 146 203 A I H < S+ 0 0 46 -4,-2.6 4,-0.3 1,-0.2 -2,-0.2 0.944 116.0 41.8 -61.1 -47.2 54.5 -4.8 -6.1 147 204 A I H >< S+ 0 0 42 -4,-2.6 3,-1.2 -5,-0.2 -2,-0.2 0.892 113.7 52.0 -70.4 -38.1 52.9 -5.3 -9.5 148 205 A A H 3< S+ 0 0 68 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.924 98.9 62.8 -63.3 -44.4 55.7 -3.3 -11.3 149 206 A T T 3< 0 0 103 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.651 360.0 360.0 -55.3 -12.8 58.4 -5.4 -9.7 150 207 A D < 0 0 167 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.0 -0.637 360.0 360.0 79.5 360.0 56.7 -8.2 -11.7