==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JUN-10 3NF6 . COMPND 2 MOLECULE: INTEGRASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.S.PEAT,J.NEWMAN,J.J.DEADMAN,D.RHODES . 298 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14125.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 12.1 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 . 4 1.3 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 . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 130 43.6 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 0 2 0 0 0 0 2 0 0 2 4 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 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 . 2 0 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 . 0 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 75 0, 0.0 3,-1.2 0, 0.0 23,-0.4 0.000 360.0 360.0 360.0 149.4 21.5 -10.6 -0.5 2 58 A P T 3 + 0 0 29 0, 0.0 143,-0.1 0, 0.0 23,-0.1 0.590 360.0 58.5 -64.2 -16.1 18.8 -12.9 -2.0 3 59 A G T 3 S+ 0 0 4 51,-0.1 53,-2.1 19,-0.0 52,-2.1 0.297 80.8 110.8 -97.1 9.2 21.8 -14.7 -3.7 4 60 A I E < +a 56 0A 40 -3,-1.2 19,-1.4 51,-0.2 20,-0.4 -0.746 39.0 174.6 -96.6 132.5 23.7 -15.7 -0.6 5 61 A W E -aB 57 22A 0 51,-2.5 53,-3.0 -2,-0.5 2,-0.5 -0.920 18.7-146.9-131.6 149.6 24.0 -19.3 0.5 6 62 A Q E -aB 58 21A 26 15,-2.6 15,-2.7 -2,-0.3 2,-0.2 -0.982 12.4-141.9-118.0 128.0 25.9 -21.1 3.3 7 63 A L E + B 0 20A 1 51,-3.1 2,-0.3 -2,-0.5 13,-0.2 -0.603 22.1 179.3 -84.4 150.8 27.4 -24.6 3.0 8 64 A D E - B 0 19A 7 11,-2.2 11,-3.3 -2,-0.2 2,-0.4 -0.984 13.1-159.3-152.2 140.6 27.2 -26.9 6.1 9 65 A C E + B 0 18A 25 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.999 16.0 171.0-128.3 132.2 28.4 -30.4 6.6 10 66 A T E - B 0 17A 10 7,-2.3 7,-3.5 -2,-0.4 2,-0.4 -0.903 23.5-125.2-136.8 163.0 27.1 -32.7 9.4 11 67 A H E + B 0 16A 115 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.908 28.5 160.3-119.0 143.2 27.4 -36.5 10.2 12 68 A L E > - B 0 15A 44 3,-2.1 3,-2.2 -2,-0.4 -2,-0.0 -0.940 69.2 -2.1-158.7 136.9 24.9 -39.2 10.8 13 69 A E T 3 S- 0 0 101 -2,-0.3 3,-0.1 1,-0.3 103,-0.1 0.811 127.2 -59.0 51.1 35.5 25.1 -43.0 10.7 14 70 A G T 3 S+ 0 0 80 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.607 119.7 102.9 73.0 12.5 28.7 -42.8 9.5 15 71 A K E < S-B 12 0A 90 -3,-2.2 -3,-2.1 20,-0.0 2,-0.4 -0.711 71.0-115.3-119.5 170.8 27.8 -40.8 6.5 16 72 A V E -BC 11 33A 7 17,-2.3 17,-2.7 -2,-0.2 2,-0.6 -0.893 14.8-154.9-111.1 138.6 28.0 -37.1 5.6 17 73 A I E -BC 10 32A 0 -7,-3.5 -7,-2.3 -2,-0.4 2,-0.5 -0.962 10.8-156.9-112.7 115.6 25.0 -34.8 5.1 18 74 A L E -BC 9 31A 0 13,-2.6 13,-2.1 -2,-0.6 2,-0.4 -0.816 14.9-171.9 -94.0 130.6 25.9 -31.9 2.9 19 75 A V E -BC 8 30A 0 -11,-3.3 -11,-2.2 -2,-0.5 2,-0.5 -0.944 18.0-164.0-127.4 136.7 23.5 -28.9 3.4 20 76 A A E -BC 7 29A 0 9,-2.9 9,-2.0 -2,-0.4 2,-0.5 -0.995 15.4-164.2-116.3 124.4 23.1 -25.5 1.6 21 77 A V E -BC 6 28A 17 -15,-2.7 -15,-2.6 -2,-0.5 2,-0.9 -0.951 20.5-134.1-110.0 131.2 21.1 -22.9 3.5 22 78 A H E >> -B 5 0A 0 5,-3.0 4,-2.9 -2,-0.5 3,-1.0 -0.741 23.5-148.3 -80.1 110.0 19.7 -19.8 1.9 23 79 A V T 34 S+ 0 0 86 -19,-1.4 -1,-0.2 -2,-0.9 -18,-0.1 0.862 87.5 47.7 -56.8 -46.5 20.7 -17.3 4.5 24 80 A A T 34 S+ 0 0 58 -20,-0.4 -1,-0.3 -23,-0.4 -19,-0.1 0.742 126.8 24.4 -67.6 -24.8 17.8 -14.8 4.2 25 81 A S T <4 S- 0 0 4 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.634 92.2-125.8-113.5 -23.5 15.0 -17.4 4.3 26 82 A G < + 0 0 22 -4,-2.9 111,-0.1 1,-0.3 -3,-0.1 0.534 57.0 150.1 77.2 8.7 16.4 -20.5 6.1 27 83 A Y - 0 0 0 -5,-0.5 -5,-3.0 110,-0.3 2,-0.3 -0.472 28.7-159.8 -69.5 143.1 15.4 -22.6 3.1 28 84 A I E -C 21 0A 2 -7,-0.2 2,-0.3 96,-0.2 -7,-0.2 -0.908 23.9-166.1-128.6 153.1 17.7 -25.7 2.7 29 85 A E E +C 20 0A 9 -9,-2.0 -9,-2.9 -2,-0.3 2,-0.3 -0.955 24.1 177.9-124.5 148.9 18.8 -28.3 0.1 30 86 A A E -C 19 0A 2 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.986 14.9-174.4-150.2 155.4 20.7 -31.4 1.3 31 87 A E E -C 18 0A 16 -13,-2.1 -13,-2.6 -2,-0.3 2,-0.5 -0.985 25.2-123.1-145.1 153.1 22.2 -34.6 0.1 32 88 A V E +C 17 0A 30 -2,-0.3 -15,-0.2 -15,-0.2 3,-0.1 -0.848 34.0 174.3 -94.7 134.1 23.9 -37.7 1.6 33 89 A I E -C 16 0A 5 -17,-2.7 -17,-2.3 -2,-0.5 3,-0.1 -0.941 41.5-120.1-132.4 157.0 27.4 -38.5 0.5 34 90 A P S S- 0 0 103 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.937 94.1 -17.2 -64.6 -36.2 30.0 -41.1 1.7 35 91 A A S S- 0 0 51 -20,-0.1 2,-1.5 -19,-0.1 5,-0.1 -0.978 77.0 -93.3-163.4 155.5 32.5 -38.3 2.6 36 92 A E + 0 0 48 -2,-0.3 2,-0.1 -3,-0.1 -19,-0.0 -0.492 53.9 162.4 -82.1 83.2 33.0 -34.6 1.9 37 93 A T > - 0 0 70 -2,-1.5 4,-2.4 1,-0.1 5,-0.2 -0.453 52.5-112.5 -94.3 162.7 35.4 -34.4 -1.1 38 94 A G H > S+ 0 0 20 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.907 119.3 54.7 -52.6 -44.3 36.0 -31.4 -3.4 39 95 A Q H > S+ 0 0 120 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 109.5 43.6 -59.9 -50.3 34.4 -33.4 -6.2 40 96 A E H > S+ 0 0 49 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.895 115.4 49.5 -60.3 -44.4 31.1 -34.1 -4.2 41 97 A T H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.923 110.7 50.4 -63.2 -46.5 31.0 -30.4 -3.0 42 98 A A H X S+ 0 0 6 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.923 111.6 47.6 -52.7 -49.3 31.5 -29.2 -6.6 43 99 A Y H X S+ 0 0 28 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.916 110.1 52.6 -64.3 -39.4 28.7 -31.4 -8.0 44 100 A F H X S+ 0 0 8 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.907 110.5 48.3 -64.9 -39.5 26.3 -30.3 -5.2 45 101 A L H X S+ 0 0 1 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.886 108.1 53.4 -70.5 -37.0 27.0 -26.6 -6.0 46 102 A L H X S+ 0 0 14 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.937 111.6 47.7 -60.2 -45.0 26.4 -27.2 -9.8 47 103 A K H X S+ 0 0 46 -4,-2.3 4,-0.7 1,-0.2 3,-0.3 0.941 114.3 45.9 -55.7 -54.6 23.1 -28.8 -8.8 48 104 A L H >X S+ 0 0 3 -4,-2.7 4,-2.1 1,-0.2 3,-1.2 0.918 110.7 50.9 -54.5 -52.9 22.2 -25.9 -6.5 49 105 A A H 3< S+ 0 0 2 -4,-2.8 5,-0.3 1,-0.3 -1,-0.2 0.740 106.4 56.5 -64.8 -23.3 23.2 -23.1 -9.0 50 106 A G H 3< S+ 0 0 2 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.698 115.4 38.4 -76.8 -17.4 21.1 -24.7 -11.8 51 107 A R H << S+ 0 0 20 -3,-1.2 -2,-0.2 -4,-0.7 -1,-0.1 0.773 124.0 23.8-105.9 -33.0 18.0 -24.5 -9.5 52 108 A W S < S- 0 0 5 -4,-2.1 2,-1.6 -49,-0.0 -1,-0.2 -0.946 88.9 -97.8-134.5 153.3 18.3 -21.1 -7.6 53 109 A P - 0 0 57 0, 0.0 2,-0.7 0, 0.0 -4,-0.1 -0.536 47.0-171.6 -75.1 85.3 20.2 -17.9 -8.5 54 110 A V + 0 0 11 -2,-1.6 -50,-0.1 -5,-0.3 3,-0.1 -0.710 19.5 160.8 -85.8 113.8 23.3 -18.6 -6.4 55 111 A K + 0 0 129 -52,-2.1 25,-3.3 -2,-0.7 2,-0.4 0.839 66.3 18.3 -98.5 -40.0 25.5 -15.4 -6.3 56 112 A T E -ad 4 80A 8 -53,-2.1 -51,-2.5 23,-0.2 2,-0.5 -0.997 60.0-165.5-137.0 134.3 27.6 -16.1 -3.3 57 113 A V E -ad 5 81A 0 23,-2.3 25,-3.1 -2,-0.4 2,-0.8 -0.979 12.3-150.8-122.7 123.6 28.5 -19.2 -1.3 58 114 A H E -ad 6 82A 42 -53,-3.0 -51,-3.1 -2,-0.5 25,-0.2 -0.837 29.8-134.4 -86.2 113.5 30.1 -19.2 2.1 59 115 A T - 0 0 2 23,-2.4 3,-0.1 -2,-0.8 6,-0.0 -0.280 5.2-128.5 -70.9 158.2 32.0 -22.5 2.1 60 116 A D S S- 0 0 40 1,-0.1 2,-0.3 23,-0.1 -51,-0.1 0.634 80.4 -3.0 -85.5 -16.0 31.8 -24.7 5.2 61 117 A N S > S- 0 0 58 -53,-0.1 4,-1.7 1,-0.0 3,-0.1 -0.963 76.5 -94.1-166.1 173.3 35.6 -25.2 5.8 62 118 A G H > S+ 0 0 44 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.730 114.9 61.8 -75.1 -24.5 39.0 -24.4 4.4 63 119 A S H > S+ 0 0 98 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 110.0 40.5 -68.1 -43.8 39.4 -27.6 2.4 64 120 A N H 4 S+ 0 0 4 2,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.834 114.0 54.6 -67.5 -33.8 36.3 -26.7 0.2 65 121 A F H < S+ 0 0 71 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.937 116.5 37.5 -62.7 -43.3 37.5 -23.1 0.1 66 122 A T H < S+ 0 0 95 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.812 87.4 117.2 -75.0 -36.4 40.9 -24.2 -1.2 67 123 A S X - 0 0 22 -4,-2.3 4,-2.7 -5,-0.2 5,-0.1 -0.038 53.9-154.6 -42.7 120.6 39.7 -27.1 -3.5 68 124 A T H > S+ 0 0 112 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.878 97.4 56.1 -68.7 -32.1 40.5 -26.3 -7.1 69 125 A T H > S+ 0 0 64 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.930 110.6 43.9 -61.4 -48.5 37.5 -28.6 -8.1 70 126 A V H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.923 113.8 49.9 -60.2 -47.4 35.2 -26.4 -6.0 71 127 A K H X S+ 0 0 91 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.898 111.2 50.3 -61.5 -39.4 36.8 -23.2 -7.3 72 128 A A H X S+ 0 0 56 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.906 111.2 47.9 -63.4 -42.9 36.4 -24.5 -10.9 73 129 A A H X S+ 0 0 9 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.918 112.2 49.8 -66.1 -41.2 32.6 -25.3 -10.3 74 130 A C H X>S+ 0 0 3 -4,-2.8 5,-3.0 2,-0.2 4,-0.6 0.932 111.5 48.2 -60.3 -46.7 32.1 -21.9 -8.8 75 131 A W H ><5S+ 0 0 198 -4,-2.5 3,-1.2 3,-0.2 -2,-0.2 0.959 113.0 48.7 -55.8 -49.5 33.8 -20.2 -11.8 76 132 A W H 3<5S+ 0 0 50 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.923 114.9 44.2 -57.3 -45.7 31.6 -22.3 -14.2 77 133 A A H 3<5S- 0 0 8 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.426 113.6-113.1 -83.5 -1.3 28.3 -21.5 -12.3 78 134 A G T <<5 + 0 0 61 -3,-1.2 2,-0.5 -4,-0.6 -3,-0.2 0.839 65.6 151.0 74.9 30.2 29.1 -17.8 -11.9 79 135 A I < - 0 0 13 -5,-3.0 2,-0.7 -6,-0.2 -1,-0.2 -0.851 46.9-135.9-102.7 133.5 29.4 -18.1 -8.2 80 136 A K E -d 56 0A 123 -25,-3.3 -23,-2.3 -2,-0.5 2,-0.5 -0.736 24.2-146.6 -80.7 115.0 31.5 -16.0 -5.9 81 137 A Q E +d 57 0A 31 -2,-0.7 2,-0.3 -25,-0.2 -23,-0.2 -0.710 25.6 174.0 -87.1 125.4 33.2 -18.4 -3.5 82 138 A E E -d 58 0A 56 -25,-3.1 -23,-2.4 -2,-0.5 2,-0.1 -0.797 33.5-100.9-124.2 168.5 33.7 -16.9 -0.0 83 139 A D - 0 0 45 -2,-0.3 -23,-0.1 -25,-0.2 -1,-0.1 -0.324 21.8-137.1 -76.7 170.9 34.9 -18.1 3.3 84 140 A G + 0 0 26 -26,-0.2 -26,-0.1 -2,-0.1 -1,-0.1 -0.049 45.0 153.8-118.2 28.5 32.3 -19.0 6.0 85 141 A I - 0 0 93 1,-0.1 2,-2.7 2,-0.0 3,-0.3 -0.432 52.9-119.0 -67.3 125.6 34.2 -17.3 8.9 86 142 A P + 0 0 42 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.342 49.4 157.4 -67.0 67.6 31.8 -16.2 11.7 87 143 A Y S S+ 0 0 171 -2,-2.7 -2,-0.0 1,-0.2 3,-0.0 0.862 81.2 54.1 -59.8 -38.5 32.6 -12.4 11.5 88 144 A N S > S- 0 0 99 -3,-0.3 3,-1.7 1,-0.1 4,-0.2 -0.936 93.2-151.0 -83.1 114.9 29.2 -12.3 13.1 89 145 A P T >> S+ 0 0 89 0, 0.0 3,-0.8 0, 0.0 4,-0.6 0.688 88.5 74.1 -62.5 -19.9 30.0 -14.7 16.0 90 146 A Q H 3> S+ 0 0 141 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.569 77.9 78.2 -70.3 -8.9 26.3 -15.8 16.1 91 147 A S H <> S+ 0 0 31 -3,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.868 86.4 56.2 -69.6 -39.8 26.9 -17.8 12.9 92 148 A Q H <> S+ 0 0 122 -3,-0.8 4,-2.3 -4,-0.2 -1,-0.2 0.947 112.5 40.8 -55.8 -55.3 28.6 -20.8 14.6 93 149 A G H X S+ 0 0 31 -4,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.784 110.9 57.5 -66.6 -31.2 25.7 -21.4 17.0 94 150 A V H X S+ 0 0 92 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.917 110.3 43.8 -66.8 -42.2 23.1 -20.8 14.2 95 151 A I H X S+ 0 0 43 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.925 113.2 51.5 -65.1 -48.3 24.6 -23.6 12.1 96 152 A E H X S+ 0 0 142 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.927 110.5 49.8 -51.5 -48.6 24.9 -25.8 15.2 97 153 A S H X S+ 0 0 76 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.857 109.8 50.7 -62.0 -38.5 21.2 -25.1 15.9 98 154 A M H X S+ 0 0 32 -4,-1.9 4,-3.0 2,-0.2 5,-0.2 0.919 109.4 49.8 -66.8 -42.1 20.2 -26.0 12.3 99 155 A N H X S+ 0 0 23 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.913 111.4 49.6 -63.4 -39.6 22.1 -29.3 12.4 100 156 A K H X S+ 0 0 166 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.926 113.8 44.9 -63.4 -48.1 20.4 -30.2 15.7 101 157 A E H X S+ 0 0 61 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.901 112.8 51.5 -61.1 -43.5 17.0 -29.4 14.3 102 158 A L H X S+ 0 0 5 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.930 110.4 48.5 -61.2 -43.2 17.7 -31.2 11.0 103 159 A K H X S+ 0 0 75 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.865 108.7 54.1 -68.2 -35.4 18.8 -34.3 12.9 104 160 A K H X S+ 0 0 122 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.937 110.8 45.6 -59.6 -50.7 15.6 -34.2 15.1 105 161 A I H X S+ 0 0 6 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.936 111.0 52.7 -58.6 -46.1 13.4 -34.1 11.9 106 162 A I H >X S+ 0 0 3 -4,-2.9 4,-1.3 1,-0.2 3,-0.6 0.918 107.4 52.8 -54.8 -43.5 15.5 -36.9 10.4 107 163 A G H 3< S+ 0 0 51 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.885 105.7 55.0 -60.6 -36.5 14.8 -38.9 13.7 108 164 A Q H 3< S+ 0 0 112 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.770 120.1 29.8 -70.0 -25.3 11.1 -38.3 13.3 109 165 A V H X< S+ 0 0 2 -4,-1.4 3,-2.4 -3,-0.6 4,-0.3 0.453 89.7 103.6-105.7 -5.6 11.0 -39.8 9.8 110 166 A R G >< S+ 0 0 60 -4,-1.3 3,-1.1 1,-0.3 -2,-0.1 0.816 79.9 51.3 -54.9 -36.9 13.8 -42.4 10.1 111 167 A D G 3 S+ 0 0 140 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.544 97.0 68.6 -77.3 -9.9 11.6 -45.4 10.4 112 168 A Q G < S+ 0 0 104 -3,-2.4 2,-0.3 1,-0.1 -1,-0.2 0.416 104.9 41.2 -88.0 0.2 9.6 -44.5 7.3 113 169 A A < - 0 0 19 -3,-1.1 -1,-0.1 -4,-0.3 6,-0.0 -0.996 63.6-146.0-144.9 148.2 12.5 -45.2 5.0 114 170 A E S S+ 0 0 155 -2,-0.3 2,-0.3 1,-0.0 -1,-0.1 0.915 84.8 60.9 -72.6 -45.5 15.3 -47.8 4.7 115 171 A H S >> S- 0 0 77 1,-0.1 4,-1.6 4,-0.0 3,-0.7 -0.646 75.5-136.0 -97.7 138.5 18.0 -45.5 3.4 116 172 A L H 3> S+ 0 0 6 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.895 103.7 60.9 -53.2 -44.9 19.4 -42.5 5.1 117 173 A K H 3> S+ 0 0 90 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.845 103.9 50.9 -53.7 -39.0 19.2 -40.4 1.9 118 174 A T H <> S+ 0 0 28 -3,-0.7 4,-2.1 2,-0.2 -1,-0.2 0.931 109.3 48.7 -65.6 -47.5 15.5 -40.9 1.7 119 175 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.881 109.5 54.4 -59.3 -38.9 15.0 -39.7 5.4 120 176 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.940 108.3 48.4 -63.1 -43.3 17.2 -36.7 4.6 121 177 A Q H X S+ 0 0 3 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.877 111.0 49.9 -62.8 -40.6 14.9 -35.7 1.7 122 178 A M H X S+ 0 0 8 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.898 111.3 50.5 -59.7 -43.4 11.8 -36.1 3.8 123 179 A A H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 -2,-0.2 0.905 108.5 50.7 -62.4 -44.0 13.4 -33.9 6.5 124 180 A V H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.941 111.4 49.9 -55.5 -49.3 14.3 -31.2 3.8 125 181 A F H X S+ 0 0 28 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.944 113.1 44.5 -52.7 -54.5 10.6 -31.4 2.8 126 182 A I H X S+ 0 0 56 -4,-2.7 4,-1.3 1,-0.2 3,-0.4 0.940 115.4 48.6 -60.6 -48.5 9.3 -31.0 6.4 127 183 A H H < S+ 0 0 44 -4,-3.2 3,-0.5 1,-0.2 10,-0.5 0.919 113.0 46.6 -54.1 -50.0 11.9 -28.2 7.2 128 184 A N H < S+ 0 0 3 -4,-3.0 10,-2.3 1,-0.2 11,-0.3 0.718 116.8 43.0 -71.1 -23.9 11.1 -26.2 4.0 129 185 A H H < S+ 0 0 73 -4,-1.6 -1,-0.2 -3,-0.4 -2,-0.2 0.557 84.3 116.8 -95.8 -13.4 7.2 -26.5 4.5 130 186 A K < - 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0 0 20 -4,-2.3 4,-2.5 -5,-0.2 5,-0.2 -0.041 55.0-152.0 -45.3 122.2 3.6 -47.9 -9.1 219 124 B T H > S+ 0 0 114 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.863 98.3 55.0 -63.4 -34.0 2.6 -48.3 -5.5 220 125 B T H > S+ 0 0 62 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.917 110.2 45.2 -65.3 -43.8 6.0 -46.8 -4.4 221 126 B V H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.936 113.3 49.0 -62.3 -47.6 5.3 -43.7 -6.6 222 127 B K H X S+ 0 0 88 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.915 111.4 51.3 -63.5 -37.7 1.7 -43.4 -5.3 223 128 B A H X S+ 0 0 54 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.892 110.5 47.6 -62.4 -43.8 3.0 -43.7 -1.7 224 129 B A H X S+ 0 0 8 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.897 112.5 50.2 -65.1 -40.2 5.6 -40.9 -2.3 225 130 B C H X>S+ 0 0 3 -4,-2.7 5,-3.0 2,-0.2 4,-0.7 0.920 111.5 47.4 -62.2 -46.0 2.9 -38.7 -3.8 226 131 B W H ><5S+ 0 0 198 -4,-2.6 3,-1.1 -5,-0.2 -2,-0.2 0.951 113.1 49.1 -57.5 -49.2 0.6 -39.3 -0.9 227 132 B W H 3<5S+ 0 0 51 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.913 115.7 43.5 -56.5 -45.6 3.5 -38.6 1.6 228 133 B A H 3<5S- 0 0 6 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.418 112.5-114.7 -85.2 -0.7 4.4 -35.3 -0.3 229 134 B G T <<5 + 0 0 60 -3,-1.1 2,-0.5 -4,-0.7 -3,-0.2 0.878 65.2 149.3 72.6 32.4 0.8 -34.1 -0.7 230 135 B I < - 0 0 11 -5,-3.0 2,-0.6 -6,-0.2 -1,-0.2 -0.906 47.4-134.8-106.0 131.1 1.0 -34.4 -4.5 231 136 B K E -i 207 0C 111 -25,-3.0 -23,-2.3 -2,-0.5 2,-0.4 -0.740 24.4-144.2 -79.3 117.2 -1.9 -35.3 -6.7 232 137 B Q E +i 208 0C 36 -2,-0.6 2,-0.3 -25,-0.2 -23,-0.2 -0.674 25.4 176.1 -87.3 130.2 -0.7 -37.9 -9.1 233 138 B E E -i 209 0C 75 -25,-3.2 -23,-2.5 -2,-0.4 2,-0.0 -0.845 32.6-101.4-126.3 166.6 -2.2 -37.6 -12.6 234 139 B D - 0 0 45 -2,-0.3 -1,-0.1 -25,-0.2 -23,-0.1 -0.243 24.8-134.8 -71.9 174.9 -1.8 -39.4 -16.0 235 140 B G + 0 0 29 -26,-0.2 -26,-0.1 -78,-0.1 -1,-0.1 0.090 48.5 147.8-120.5 21.8 0.3 -37.6 -18.7 236 141 B I - 0 0 96 1,-0.1 2,-2.6 2,-0.0 3,-0.3 -0.445 52.3-128.5 -68.1 121.1 -2.0 -38.2 -21.6 237 142 B P + 0 0 35 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 -0.399 40.2 163.9 -68.5 66.6 -1.8 -35.3 -24.1 238 143 B Y S S+ 0 0 172 -2,-2.6 -2,-0.0 1,-0.2 3,-0.0 0.871 81.8 57.8 -52.0 -38.6 -5.6 -34.6 -24.3 239 144 B N S > S- 0 0 106 -3,-0.3 3,-1.8 1,-0.1 4,-0.2 -0.913 95.0-149.2 -83.2 110.4 -4.1 -31.5 -25.8 240 145 B P T >> S+ 0 0 91 0, 0.0 3,-0.9 0, 0.0 4,-0.6 0.687 85.0 82.0 -59.3 -23.2 -2.2 -33.2 -28.6 241 146 B Q H 3> S+ 0 0 134 1,-0.2 4,-1.4 2,-0.1 -3,-0.1 0.698 78.0 73.7 -49.3 -23.9 0.5 -30.4 -28.5 242 147 B S H <> S+ 0 0 47 -3,-1.8 4,-2.6 2,-0.2 5,-0.2 0.826 84.3 57.1 -74.1 -39.9 2.1 -32.3 -25.6 243 148 B Q H <> S+ 0 0 133 -3,-0.9 4,-2.4 1,-0.2 -1,-0.2 0.957 114.9 39.9 -51.8 -55.7 3.8 -35.3 -27.3 244 149 B G H X S+ 0 0 28 -4,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.764 111.5 57.8 -67.5 -28.8 5.7 -33.0 -29.6 245 150 B V H X S+ 0 0 76 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.946 110.2 43.0 -68.5 -46.2 6.4 -30.5 -26.8 246 151 B I H X S+ 0 0 43 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.934 113.3 53.8 -58.7 -52.1 8.1 -33.2 -24.7 247 152 B E H X S+ 0 0 123 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.920 110.0 46.9 -42.9 -55.0 9.9 -34.5 -27.9 248 153 B S H X S+ 0 0 62 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.876 110.4 52.5 -64.6 -39.6 11.3 -30.9 -28.5 249 154 B M H X S+ 0 0 32 -4,-2.2 4,-3.2 2,-0.2 5,-0.2 0.935 109.9 48.5 -58.8 -48.3 12.4 -30.5 -24.9 250 155 B N H X S+ 0 0 21 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.894 111.7 49.8 -60.4 -39.0 14.3 -33.8 -25.0 251 156 B K H X S+ 0 0 164 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.909 113.8 44.7 -68.2 -42.8 16.0 -32.8 -28.3 252 157 B E H X S+ 0 0 60 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.904 113.4 50.6 -65.3 -44.7 17.0 -29.4 -26.9 253 158 B L H X S+ 0 0 4 -4,-3.2 4,-2.9 1,-0.2 -2,-0.2 0.936 110.9 48.9 -59.5 -44.8 18.2 -30.9 -23.6 254 159 B K H X S+ 0 0 75 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.878 108.7 54.0 -64.6 -35.0 20.3 -33.4 -25.5 255 160 B K H X S+ 0 0 117 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.924 110.0 46.4 -61.2 -46.2 21.7 -30.6 -27.7 256 161 B I H X S+ 0 0 3 -4,-2.3 4,-1.4 2,-0.2 5,-0.2 0.944 109.8 54.0 -63.0 -46.3 22.8 -28.7 -24.5 257 162 B I H >X S+ 0 0 2 -4,-2.9 4,-1.4 1,-0.2 3,-0.6 0.918 106.8 51.9 -51.5 -45.9 24.3 -31.9 -23.1 258 163 B G H 3< S+ 0 0 54 -4,-2.2 4,-0.4 1,-0.2 3,-0.3 0.899 105.7 56.7 -58.8 -38.4 26.3 -32.3 -26.3 259 164 B Q H 3< S+ 0 0 112 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.791 120.3 27.5 -65.7 -28.7 27.6 -28.7 -25.9 260 165 B V H X< S+ 0 0 3 -4,-1.4 3,-2.5 -3,-0.6 4,-0.3 0.465 89.9 105.1-106.4 -4.5 29.0 -29.4 -22.4 261 166 B R G >< S+ 0 0 58 -4,-1.4 3,-1.2 1,-0.3 -2,-0.1 0.818 79.6 50.9 -53.4 -40.3 29.7 -33.2 -22.7 262 167 B D G 3 S+ 0 0 143 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.531 97.2 69.4 -74.2 -9.1 33.5 -32.8 -23.0 263 168 B Q G < S+ 0 0 103 -3,-2.5 2,-0.3 1,-0.1 -1,-0.2 0.414 103.7 43.8 -87.7 -0.0 33.7 -30.5 -19.9 264 169 B A < - 0 0 20 -3,-1.2 -1,-0.1 -4,-0.3 6,-0.0 -0.997 63.3-146.5-144.9 147.2 32.9 -33.5 -17.6 265 170 B E S S+ 0 0 154 -2,-0.3 2,-0.3 1,-0.0 -1,-0.1 0.923 85.3 57.6 -72.4 -44.9 33.8 -37.1 -17.2 266 171 B H S >> S- 0 0 76 1,-0.1 4,-1.5 4,-0.0 3,-0.6 -0.649 75.4-134.7-101.4 140.5 30.4 -38.3 -16.0 267 172 B L H 3> S+ 0 0 6 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.896 104.4 60.9 -53.5 -43.7 27.1 -38.0 -17.7 268 173 B K H 3> S+ 0 0 91 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.869 104.6 49.8 -55.5 -37.6 25.3 -36.8 -14.5 269 174 B T H <> S+ 0 0 26 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.926 109.6 49.2 -68.2 -47.6 27.6 -33.8 -14.3 270 175 B A H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.891 110.1 53.6 -56.8 -39.7 27.0 -32.9 -18.0 271 176 B V H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.940 107.9 49.2 -62.9 -45.7 23.2 -33.2 -17.2 272 177 B Q H X S+ 0 0 3 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.884 111.0 50.0 -61.0 -41.3 23.5 -30.8 -14.3 273 178 B M H X S+ 0 0 7 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.892 111.1 50.0 -58.7 -43.1 25.4 -28.2 -16.5 274 179 B A H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -2,-0.2 0.901 108.7 51.5 -64.6 -41.6 22.7 -28.6 -19.1 275 180 B V H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -96,-0.2 0.949 111.2 49.4 -57.4 -47.9 19.9 -28.0 -16.4 276 181 B F H X S+ 0 0 26 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.953 113.1 45.1 -54.0 -55.5 21.9 -24.9 -15.4 277 182 B I H X S+ 0 0 56 -4,-2.7 4,-1.4 1,-0.2 3,-0.4 0.939 114.4 49.0 -59.0 -48.2 22.1 -23.6 -19.0 278 183 B H H >< S+ 0 0 26 -4,-3.1 3,-0.5 1,-0.2 10,-0.5 0.930 112.7 47.1 -54.1 -50.4 18.5 -24.4 -19.8 279 184 B N H 3< S+ 0 0 3 -4,-2.9 10,-2.4 1,-0.2 11,-0.3 0.727 116.7 42.9 -69.0 -26.1 17.2 -22.7 -16.6 280 185 B H H 3< S+ 0 0 74 -4,-1.8 -1,-0.2 -3,-0.4 -2,-0.2 0.572 83.4 117.5 -93.6 -15.8 19.3 -19.5 -17.1 281 186 B K << - 0 0 95 -4,-1.4 7,-0.5 -3,-0.5 2,-0.3 -0.364 66.0-128.9 -58.2 125.8 18.7 -19.1 -20.9 282 187 B R B J 287 0D 153 5,-0.2 5,-0.2 -2,-0.1 4,-0.2 -0.636 360.0 360.0 -79.8 133.1 16.9 -15.8 -21.6 283 188 B K 0 0 122 3,-2.1 3,-0.5 -2,-0.3 -1,-0.1 -0.716 360.0 360.0-116.8 360.0 13.8 -16.2 -23.8 284 ! 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 0.0 285 193 B G 0 0 80 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 90.8 12.9 -11.5 -21.9 286 194 B Y - 0 0 115 -3,-0.5 -3,-2.1 -4,-0.2 2,-0.2 -0.464 360.0-120.7 -96.8 158.7 13.1 -13.8 -18.8 287 195 B S B > -J 282 0D 9 -5,-0.2 4,-2.6 -2,-0.1 -5,-0.2 -0.502 31.9-107.3 -85.9 165.6 14.7 -17.1 -18.1 288 196 B A H > S+ 0 0 0 -7,-0.5 4,-2.4 -10,-0.5 -110,-0.3 0.895 122.8 55.8 -54.7 -43.3 12.8 -20.3 -17.0 289 197 B G H > S+ 0 0 22 -10,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.888 109.4 45.5 -58.1 -42.4 14.3 -19.7 -13.5 290 198 B E H > S+ 0 0 37 -11,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.939 111.4 52.7 -65.3 -49.1 12.9 -16.2 -13.4 291 199 B R H X S+ 0 0 65 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.898 107.8 49.9 -54.1 -45.7 9.5 -17.3 -14.7 292 200 B I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.935 112.2 46.3 -66.5 -41.3 9.0 -20.0 -12.0 293 201 B V H X S+ 0 0 3 -4,-1.5 4,-2.8 -5,-0.2 5,-0.2 0.930 115.1 48.2 -66.0 -42.4 9.9 -17.8 -9.1 294 202 B D H X S+ 0 0 28 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.946 112.7 48.4 -60.8 -50.2 7.5 -15.0 -10.5 295 203 B I H X S+ 0 0 47 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.927 116.4 41.7 -57.7 -47.6 4.7 -17.5 -11.1 296 204 B I H X S+ 0 0 4 -4,-2.5 4,-1.7 -5,-0.2 -1,-0.2 0.902 113.4 51.9 -73.5 -38.6 4.9 -19.0 -7.6 297 205 B A H X S+ 0 0 6 -4,-2.8 4,-2.5 -5,-0.2 -2,-0.2 0.924 109.5 50.0 -62.8 -43.3 5.4 -15.7 -5.7 298 206 B T H < S+ 0 0 104 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.942 109.9 52.2 -58.0 -47.2 2.3 -14.2 -7.4 299 207 B D H < S+ 0 0 103 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.817 110.3 47.9 -55.7 -36.7 0.4 -17.3 -6.4 300 208 B I H < 0 0 42 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.919 360.0 360.0 -72.3 -44.5 1.6 -16.8 -2.7 301 209 B Q < 0 0 140 -4,-2.5 0, 0.0 -5,-0.1 0, 0.0 -0.447 360.0 360.0 -66.8 360.0 0.7 -13.1 -2.5