==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 12-MAR-13 4JLH . COMPND 2 MOLECULE: HIV-1 INTEGRASE CATALYTIC CORE DOMAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR L.FENG,M.KVARATSKHELIA . 140 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8090.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 101 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 14.3 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 . 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 . 8 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 38.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 1 1 2 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 . 0 1 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 . 1 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 4,-0.0 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 120.3 -52.7 12.8 -0.2 2 57 A S > - 0 0 61 1,-0.1 3,-1.1 2,-0.1 23,-0.4 -0.166 360.0-134.1 -55.0 139.7 -52.0 13.3 -4.0 3 58 A P T 3 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.587 100.7 64.0 -70.0 -16.1 -51.0 10.1 -5.9 4 59 A G T 3 S+ 0 0 3 51,-0.1 52,-2.1 19,-0.1 53,-1.9 0.374 78.6 108.6 -91.4 1.5 -48.1 11.9 -7.7 5 60 A I E < +a 57 0A 30 -3,-1.1 19,-1.7 51,-0.2 20,-0.5 -0.714 40.5 172.8 -90.8 122.9 -46.1 12.6 -4.4 6 61 A W E -aB 58 23A 1 51,-2.2 53,-2.9 -2,-0.5 2,-0.4 -0.914 21.2-145.9-121.4 149.4 -42.9 10.7 -3.7 7 62 A Q E -aB 59 22A 14 15,-2.5 15,-2.6 -2,-0.3 2,-0.4 -0.974 15.8-166.4-112.1 134.8 -40.3 11.2 -0.9 8 63 A L E + B 0 21A 1 51,-2.8 53,-0.5 -2,-0.4 2,-0.3 -0.973 15.8 155.7-126.7 127.8 -36.7 10.5 -1.7 9 64 A D E - B 0 20A 17 11,-2.3 11,-3.6 -2,-0.4 2,-0.3 -0.985 32.5-128.4-143.9 160.7 -33.9 10.1 0.9 10 65 A X E - B 0 19A 26 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.854 21.6-173.0-108.5 146.2 -30.4 8.5 1.2 11 66 A T E - B 0 18A 30 7,-2.6 7,-3.3 -2,-0.3 2,-0.4 -0.931 17.8-131.7-123.9 167.4 -29.3 6.1 4.2 12 67 A H E + B 0 17A 108 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.875 30.9 159.1-116.2 139.1 -25.9 4.7 5.0 13 68 A L E > S- B 0 16A 44 3,-2.0 3,-2.6 -2,-0.4 -2,-0.1 -0.909 70.1 -2.6-159.6 130.6 -25.2 1.1 5.8 14 69 A E T 3 S- 0 0 109 1,-0.3 3,-0.1 -2,-0.3 92,-0.1 0.808 127.1 -60.1 56.1 35.8 -21.9 -0.8 5.6 15 70 A G T 3 S+ 0 0 79 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.491 117.7 108.5 70.7 3.3 -20.2 2.3 4.2 16 71 A K E < -B 13 0A 102 -3,-2.6 -3,-2.0 20,-0.0 2,-0.4 -0.651 67.9-119.0-110.1 170.3 -22.6 2.3 1.2 17 72 A V E -BC 12 34A 7 17,-1.4 17,-2.8 -2,-0.2 2,-0.6 -0.906 18.1-163.3-113.8 132.8 -25.4 4.6 0.3 18 73 A I E -BC 11 33A 1 -7,-3.3 -7,-2.6 -2,-0.4 2,-0.5 -0.965 7.9-153.8-117.2 114.6 -29.0 3.5 -0.1 19 74 A L E -BC 10 32A 0 13,-2.9 13,-1.8 -2,-0.6 2,-0.5 -0.802 14.7-166.9 -88.2 126.8 -31.4 5.7 -2.0 20 75 A V E -BC 9 31A 0 -11,-3.6 -11,-2.3 -2,-0.5 2,-0.5 -0.968 9.6-170.1-120.7 117.1 -35.0 5.2 -0.9 21 76 A A E -BC 8 30A 0 9,-3.5 9,-2.5 -2,-0.5 2,-0.5 -0.938 9.1-165.8-103.9 131.1 -38.0 6.5 -2.7 22 77 A V E -BC 7 29A 4 -15,-2.6 -15,-2.5 -2,-0.5 2,-0.9 -0.976 21.1-136.1-118.5 123.9 -41.4 6.2 -0.9 23 78 A H E >>> -BC 6 28A 0 5,-3.0 4,-3.1 -2,-0.5 3,-0.9 -0.745 24.3-152.0 -76.6 110.8 -44.8 6.6 -2.6 24 79 A V T 345S+ 0 0 66 -19,-1.7 -1,-0.2 -2,-0.9 -18,-0.1 0.901 85.9 51.0 -61.1 -45.4 -46.4 8.8 0.1 25 80 A A T 345S+ 0 0 34 -20,-0.5 -1,-0.3 -23,-0.4 -19,-0.1 0.776 126.8 23.2 -67.5 -21.1 -50.0 7.9 -0.4 26 81 A S T <45S- 0 0 5 -3,-0.9 -2,-0.2 2,-0.1 -1,-0.2 0.658 92.9-122.4-117.8 -21.0 -49.3 4.1 -0.3 27 82 A G T <5 + 0 0 6 -4,-3.1 102,-0.1 1,-0.3 -3,-0.1 0.480 58.6 150.9 84.5 1.7 -46.1 3.3 1.6 28 83 A Y E < -C 23 0A 34 -5,-0.5 -5,-3.0 101,-0.3 2,-0.4 -0.421 29.8-153.1 -68.4 141.8 -44.7 1.6 -1.6 29 84 A I E -C 22 0A 0 -7,-0.2 2,-0.4 85,-0.2 -7,-0.2 -0.928 23.3-174.9-124.6 144.0 -40.9 1.7 -1.9 30 85 A E E +C 21 0A 21 -9,-2.5 -9,-3.5 -2,-0.4 2,-0.3 -0.986 22.3 172.7-124.2 140.6 -38.2 1.7 -4.6 31 86 A A E -C 20 0A 5 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.970 13.7-176.1-148.8 159.6 -34.6 1.6 -3.4 32 87 A E E -C 19 0A 60 -13,-1.8 -13,-2.9 -2,-0.3 2,-0.6 -0.982 28.5-121.8-158.9 143.2 -31.1 1.2 -4.9 33 88 A V E -C 18 0A 21 -2,-0.3 -15,-0.2 -15,-0.2 3,-0.1 -0.827 34.4-167.9 -93.3 124.2 -27.6 1.0 -3.5 34 89 A I E -C 17 0A 7 -17,-2.8 -17,-1.4 -2,-0.6 3,-0.1 -0.828 26.1-131.9-114.1 153.7 -25.5 3.8 -5.0 35 90 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.922 87.1 7.0 -72.7 -36.8 -21.8 4.1 -4.8 36 91 A A S S- 0 0 43 -20,-0.1 2,-1.2 2,-0.1 5,-0.1 -0.978 75.1-108.1-144.5 149.3 -21.8 7.8 -3.8 37 92 A E + 0 0 85 -2,-0.3 2,-0.3 -3,-0.1 3,-0.1 -0.713 65.7 150.8 -72.6 95.4 -24.2 10.4 -2.7 38 93 A T > - 0 0 52 -2,-1.2 4,-2.4 1,-0.1 3,-0.3 -0.976 61.3-121.6-133.8 150.4 -23.9 12.5 -6.0 39 94 A G H > S+ 0 0 22 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.875 115.8 55.7 -50.1 -40.3 -26.1 14.8 -8.1 40 95 A Q H > S+ 0 0 139 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.881 107.0 45.9 -66.7 -40.3 -25.6 12.4 -10.9 41 96 A E H > S+ 0 0 43 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.901 114.5 49.0 -68.7 -39.3 -26.9 9.3 -9.0 42 97 A T H X S+ 0 0 1 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.920 111.8 47.9 -66.4 -43.1 -29.9 11.2 -7.8 43 98 A A H X S+ 0 0 9 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.918 112.8 49.6 -62.9 -45.6 -30.7 12.5 -11.3 44 99 A Y H X S+ 0 0 136 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.912 110.3 49.3 -61.1 -44.0 -30.4 9.0 -12.7 45 100 A F H X S+ 0 0 7 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.909 109.6 52.6 -63.1 -39.5 -32.6 7.5 -10.0 46 101 A L H X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.920 108.0 50.9 -62.7 -43.8 -35.3 10.2 -10.6 47 102 A L H X S+ 0 0 72 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.907 111.9 47.3 -59.6 -47.1 -35.3 9.5 -14.4 48 103 A K H X S+ 0 0 54 -4,-2.0 4,-0.7 2,-0.2 3,-0.4 0.946 113.7 47.2 -56.6 -51.5 -35.8 5.8 -13.7 49 104 A L H >X S+ 0 0 2 -4,-2.9 4,-2.5 1,-0.2 3,-1.1 0.920 111.2 50.5 -59.0 -47.0 -38.5 6.4 -11.2 50 105 A A H 3< S+ 0 0 25 -4,-2.8 5,-0.3 1,-0.2 -1,-0.2 0.792 104.9 57.9 -65.4 -24.6 -40.4 8.9 -13.4 51 106 A G H 3< S+ 0 0 74 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.687 114.3 39.1 -76.3 -17.6 -40.4 6.4 -16.3 52 107 A R H << S+ 0 0 125 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.813 123.2 23.9-103.0 -40.3 -42.1 3.9 -14.2 53 108 A W S < S- 0 0 43 -4,-2.5 2,-1.7 -49,-0.0 -1,-0.2 -0.822 88.4 -97.8-125.2 161.4 -44.7 5.9 -12.2 54 109 A P - 0 0 49 0, 0.0 2,-0.6 0, 0.0 -4,-0.1 -0.654 48.2-172.1 -83.6 90.7 -46.4 9.2 -12.8 55 110 A V + 0 0 7 -2,-1.7 -50,-0.2 -5,-0.3 3,-0.1 -0.734 19.1 160.5 -85.5 114.0 -44.1 11.3 -10.6 56 111 A K + 0 0 119 -52,-2.1 25,-2.8 -2,-0.6 2,-0.3 0.820 65.0 11.8 -98.7 -50.9 -45.4 14.8 -10.2 57 112 A T E -ad 5 81A 26 -53,-1.9 -51,-2.2 23,-0.2 2,-0.4 -0.966 60.7-155.8-134.1 151.1 -43.7 16.1 -7.1 58 113 A V E -a 6 0A 0 23,-1.9 25,-0.4 -2,-0.3 2,-0.3 -0.987 7.8-168.5-127.3 131.2 -40.8 14.9 -5.0 59 114 A H E -a 7 0A 41 -53,-2.9 -51,-2.8 -2,-0.4 2,-0.3 -0.788 7.2-177.1-109.4 162.3 -40.1 15.7 -1.3 60 115 A T - 0 0 9 -2,-0.3 3,-0.2 23,-0.2 -51,-0.2 -0.970 35.1-132.6-149.6 161.1 -36.9 15.1 0.7 61 116 A D S S+ 0 0 115 -53,-0.5 2,-0.3 -2,-0.3 -52,-0.1 0.385 103.7 51.9 -93.4 -1.2 -35.6 15.5 4.2 62 117 A N > - 0 0 72 1,-0.1 3,-2.0 2,-0.0 4,-0.2 -0.771 66.4-173.8-133.4 92.1 -32.4 17.0 2.9 63 118 A G G > S+ 0 0 41 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.772 80.8 67.7 -57.3 -28.7 -33.2 19.8 0.5 64 119 A S G > S+ 0 0 75 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.738 84.0 77.4 -65.5 -18.8 -29.5 20.4 -0.5 65 120 A N G < S+ 0 0 21 -3,-2.0 -1,-0.3 1,-0.2 3,-0.2 0.755 98.0 43.7 -50.3 -34.7 -29.9 16.9 -2.1 66 121 A F G < S+ 0 0 3 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.086 86.7 91.6-107.4 17.9 -31.7 18.6 -5.0 67 122 A T < + 0 0 90 -3,-1.5 -1,-0.2 4,-0.1 -2,-0.1 0.699 57.1 101.8 -91.1 -21.3 -29.7 21.8 -5.6 68 123 A S S > S- 0 0 38 -4,-0.3 4,-2.5 -3,-0.2 5,-0.2 -0.320 75.0-128.8 -62.9 146.5 -27.2 20.6 -8.3 69 124 A T H > S+ 0 0 107 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.857 110.3 63.5 -61.0 -32.2 -27.9 21.6 -12.0 70 125 A T H > S+ 0 0 70 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.935 108.3 39.3 -56.6 -49.4 -27.6 17.9 -12.8 71 126 A V H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.927 113.8 52.7 -67.6 -47.9 -30.6 17.0 -10.6 72 127 A K H X S+ 0 0 119 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.868 108.3 53.1 -60.4 -33.6 -32.7 20.1 -11.6 73 128 A T H X S+ 0 0 79 -4,-2.5 4,-3.2 1,-0.2 -1,-0.2 0.920 106.9 50.7 -66.6 -42.7 -32.1 19.1 -15.3 74 129 A A H X S+ 0 0 7 -4,-1.6 4,-2.4 -5,-0.2 -2,-0.2 0.922 114.4 43.8 -58.9 -47.0 -33.4 15.5 -14.6 75 130 A X H X>S+ 0 0 13 -4,-2.2 5,-3.5 2,-0.2 4,-0.9 0.881 114.3 52.2 -61.4 -43.1 -36.7 17.1 -12.9 76 131 A W H ><5S+ 0 0 192 -4,-2.5 3,-0.7 -5,-0.2 -2,-0.2 0.961 113.3 43.6 -53.0 -50.2 -36.9 19.6 -15.8 77 132 A W H 3<5S+ 0 0 187 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.891 119.2 40.5 -64.7 -43.7 -36.7 16.8 -18.4 78 133 A A H 3<5S- 0 0 33 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.516 111.4-116.8 -81.6 -7.4 -39.2 14.5 -16.6 79 134 A G T <<5 + 0 0 53 -4,-0.9 2,-0.4 -3,-0.7 -3,-0.2 0.835 61.2 153.2 72.8 36.1 -41.5 17.3 -15.7 80 135 A I < - 0 0 10 -5,-3.5 2,-0.3 -6,-0.2 -1,-0.2 -0.763 27.4-159.9 -95.8 139.6 -41.0 16.8 -11.9 81 136 A K B -d 57 0A 150 -25,-2.8 -23,-1.9 -2,-0.4 2,-0.1 -0.771 9.3-136.5-110.6 166.6 -41.5 19.6 -9.4 82 137 A Q - 0 0 71 -2,-0.3 2,-0.3 -25,-0.2 -23,-0.2 -0.216 11.6-121.3 -99.6-168.7 -40.1 19.8 -5.8 83 138 A E 0 0 74 -25,-0.4 -23,-0.2 -2,-0.1 -26,-0.0 -0.974 360.0 360.0-140.3 143.1 -41.5 20.9 -2.5 84 139 A F 0 0 235 -2,-0.3 -25,-0.0 -25,-0.1 -1,-0.0 0.413 360.0 360.0 79.8 360.0 -40.1 23.7 -0.3 85 ! 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 86 152 A E 0 0 130 0, 0.0 2,-0.0 0, 0.0 -59,-0.0 0.000 360.0 360.0 360.0 109.7 -42.4 7.7 8.2 87 153 A S > + 0 0 52 0, 0.0 4,-0.5 0, 0.0 3,-0.2 0.104 360.0 152.5 -81.5 125.0 -39.9 6.8 8.9 88 154 A M H > S+ 0 0 58 1,-0.2 4,-1.0 2,-0.2 -59,-0.0 0.203 71.0 77.4 -87.3 5.8 -40.6 3.7 6.8 89 155 A N H > S+ 0 0 12 2,-0.2 4,-1.8 3,-0.1 -1,-0.2 0.792 88.1 51.7 -82.1 -35.1 -36.8 3.9 6.5 90 156 A K H > S+ 0 0 148 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.902 110.6 48.9 -68.0 -42.4 -36.3 2.4 10.0 91 157 A E H X S+ 0 0 42 -4,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.860 109.8 51.4 -64.0 -38.9 -38.6 -0.5 9.1 92 158 A L H X S+ 0 0 3 -4,-1.0 4,-2.8 2,-0.2 -1,-0.2 0.875 109.5 50.6 -64.0 -41.3 -36.7 -1.1 5.8 93 159 A K H X S+ 0 0 67 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.884 108.6 52.0 -64.3 -44.9 -33.4 -1.1 7.8 94 160 A K H X S+ 0 0 123 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.979 111.5 46.7 -48.8 -58.6 -35.0 -3.7 10.2 95 161 A I H X S+ 0 0 7 -4,-2.5 4,-2.1 1,-0.2 5,-0.3 0.934 110.1 53.6 -54.1 -48.1 -36.0 -5.9 7.2 96 162 A I H X S+ 0 0 4 -4,-2.8 4,-1.3 1,-0.2 3,-0.3 0.920 108.7 48.4 -52.0 -50.8 -32.5 -5.5 5.7 97 163 A G H < S+ 0 0 52 -4,-2.6 4,-0.4 1,-0.2 3,-0.4 0.910 109.3 55.5 -57.9 -41.8 -30.8 -6.7 8.9 98 164 A Q H < S+ 0 0 119 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.849 120.1 28.3 -58.8 -39.9 -33.3 -9.7 9.0 99 165 A V H >< S+ 0 0 11 -4,-2.1 3,-2.3 -3,-0.3 4,-0.3 0.422 89.5 107.8-100.1 1.0 -32.3 -10.9 5.5 100 166 A R G >< S+ 0 0 57 -4,-1.3 3,-1.4 -3,-0.4 -1,-0.1 0.838 76.3 52.9 -49.5 -43.7 -28.7 -9.6 5.5 101 167 A D G 3 S+ 0 0 137 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.643 93.0 74.3 -66.5 -18.3 -27.2 -13.1 5.8 102 168 A Q G < S+ 0 0 127 -3,-2.3 2,-0.3 2,-0.0 -1,-0.3 0.520 101.5 40.1 -75.5 -5.0 -29.1 -14.4 2.8 103 169 A A < - 0 0 16 -3,-1.4 -1,-0.0 -4,-0.3 6,-0.0 -0.993 64.2-142.4-145.7 148.9 -26.9 -12.5 0.4 104 170 A E S S+ 0 0 161 -2,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.968 89.3 55.7 -67.8 -59.3 -23.3 -11.6 -0.1 105 171 A H S >> S- 0 0 101 1,-0.1 4,-1.7 4,-0.0 3,-0.5 -0.572 74.4-139.5 -86.0 134.8 -23.9 -8.1 -1.5 106 172 A L H 3> S+ 0 0 5 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.865 103.2 65.0 -52.8 -37.7 -25.8 -5.5 0.5 107 173 A K H 3> S+ 0 0 104 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.914 103.8 46.7 -56.0 -43.5 -27.5 -4.4 -2.8 108 174 A T H <> S+ 0 0 67 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.919 110.7 51.0 -61.4 -50.6 -29.1 -7.8 -3.1 109 175 A A H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.890 107.3 55.3 -53.0 -42.9 -30.3 -7.7 0.6 110 176 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.926 107.7 47.2 -60.3 -45.9 -31.8 -4.3 -0.1 111 177 A Q H X S+ 0 0 77 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.886 110.6 53.3 -64.6 -37.1 -33.9 -5.6 -3.0 112 178 A M H X S+ 0 0 61 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.920 110.6 47.6 -59.0 -43.4 -35.0 -8.6 -0.8 113 179 A A H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 -2,-0.2 0.882 110.3 50.6 -67.7 -40.6 -36.1 -6.1 1.8 114 180 A V H X S+ 0 0 12 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.941 111.1 50.3 -60.0 -48.0 -38.0 -3.9 -0.7 115 181 A F H X S+ 0 0 132 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.938 112.8 46.0 -52.0 -51.6 -39.8 -7.0 -2.0 116 182 A I H X S+ 0 0 68 -4,-2.4 4,-1.5 1,-0.2 3,-0.2 0.946 114.1 48.1 -63.9 -44.7 -40.7 -8.0 1.6 117 183 A H H < S+ 0 0 13 -4,-3.0 12,-0.5 1,-0.2 3,-0.3 0.924 113.7 45.9 -59.8 -46.3 -41.9 -4.5 2.4 118 184 A N H < S+ 0 0 12 -4,-2.9 12,-2.5 1,-0.2 13,-0.4 0.727 116.2 45.1 -74.2 -23.9 -44.0 -4.1 -0.7 119 185 A K H < S+ 0 0 122 -4,-1.8 2,-0.2 -5,-0.2 -1,-0.2 0.630 83.7 113.7 -94.5 -14.2 -45.7 -7.5 -0.5 120 186 A K S < S- 0 0 75 -4,-1.5 9,-0.5 -3,-0.3 2,-0.5 -0.390 71.4-122.4 -66.8 123.4 -46.5 -7.5 3.3 121 187 A R E -E 128 0B 193 -2,-0.2 2,-0.5 7,-0.2 7,-0.3 -0.539 32.5-158.9 -65.5 115.3 -50.3 -7.4 4.0 122 188 A K E +E 127 0B 39 5,-2.2 5,-0.6 -2,-0.5 -1,-0.0 -0.895 57.2 53.0-108.9 129.0 -50.8 -4.3 6.2 123 189 A G 0 0 73 -2,-0.5 -1,-0.2 3,-0.2 5,-0.0 0.751 360.0 360.0 115.2 64.8 -53.8 -3.8 8.4 124 190 A G 0 0 132 -3,-0.1 -2,-0.1 2,-0.0 -3,-0.0 0.463 360.0 360.0-142.0 360.0 -54.3 -6.7 10.9 125 ! 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 0.0 126 193 A G 0 0 88 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 0.000 360.0 360.0 360.0 156.3 -56.1 -4.9 4.1 127 194 A Y E -E 122 0B 152 -5,-0.6 -5,-2.2 -6,-0.1 2,-0.2 -0.763 360.0-107.4-122.9 167.3 -53.7 -4.7 1.2 128 195 A S E > -E 121 0B 7 -7,-0.3 4,-2.5 -2,-0.3 3,-0.2 -0.541 37.2-108.7 -80.6 161.2 -49.9 -4.6 0.7 129 196 A A H > S+ 0 0 3 -9,-0.5 4,-2.6 -12,-0.5 -101,-0.3 0.894 121.5 57.1 -55.3 -38.9 -48.2 -1.4 -0.3 130 197 A G H > S+ 0 0 17 -12,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.876 109.8 43.9 -61.5 -38.4 -47.7 -3.0 -3.8 131 198 A E H > S+ 0 0 100 -13,-0.4 4,-2.5 -3,-0.2 -2,-0.2 0.915 112.6 52.9 -70.7 -42.6 -51.4 -3.5 -4.2 132 199 A R H X S+ 0 0 67 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.902 106.2 51.3 -64.1 -42.7 -52.3 0.0 -2.8 133 200 A I H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.937 112.9 45.3 -61.8 -44.7 -50.0 1.9 -5.2 134 201 A V H X S+ 0 0 85 -4,-1.2 4,-2.6 -5,-0.2 5,-0.2 0.936 115.4 47.7 -64.5 -41.9 -51.5 0.2 -8.2 135 202 A D H X S+ 0 0 108 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.942 113.5 48.1 -63.9 -45.8 -55.1 0.7 -6.9 136 203 A I H X S+ 0 0 46 -4,-3.2 4,-2.1 1,-0.2 -2,-0.2 0.943 115.0 43.8 -61.2 -49.8 -54.4 4.4 -6.1 137 204 A I H X S+ 0 0 22 -4,-2.8 4,-1.5 -5,-0.2 -1,-0.2 0.872 113.9 49.2 -68.1 -38.8 -52.9 5.2 -9.5 138 205 A A H X S+ 0 0 53 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.926 110.6 50.5 -62.9 -45.7 -55.5 3.3 -11.5 139 206 A T H < S+ 0 0 95 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.920 110.2 51.2 -59.0 -44.3 -58.4 5.0 -9.7 140 207 A D H < S+ 0 0 111 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.800 108.7 52.5 -63.1 -33.0 -56.7 8.3 -10.4 141 208 A I H < 0 0 128 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.956 360.0 360.0 -64.7 -55.0 -56.4 7.4 -14.1 142 209 A Q < 0 0 215 -4,-2.3 -1,-0.1 0, 0.0 -4,-0.0 -0.542 360.0 360.0 -75.8 360.0 -60.1 6.5 -14.7