==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 02-NOV-94 1HTM . COMPND 2 MOLECULE: HEMAGGLUTININ HA1 CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: UNCULTURED BETA PROTEOBACTERIUM UMTRA- . AUTHOR P.A.BULLOUGH,F.M.HUGHSON,J.J.SKEHEL,D.C.WILEY . 379 6 6 3 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19255.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 336 88.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 31 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 1 0 1 1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 3 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 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 12 A T 0 0 133 0, 0.0 2,-0.4 0, 0.0 105,-0.2 0.000 360.0 360.0 360.0 127.8 48.5 32.0 26.3 2 13 A L E -A 105 0A 18 103,-2.4 103,-1.9 61,-0.0 2,-0.5 -0.994 360.0-163.1-124.1 128.2 48.6 35.8 26.5 3 14 A a E +A 104 0A 57 -2,-0.4 101,-0.3 101,-0.3 2,-0.1 -0.977 10.3 177.7-120.6 125.7 51.8 37.6 27.1 4 15 A L 0 0 21 99,-0.9 60,-0.0 -2,-0.5 59,-0.0 -0.135 360.0 360.0 -99.8-156.3 51.9 41.2 28.2 5 16 A G 0 0 81 -2,-0.1 -1,-0.1 99,-0.0 99,-0.0 0.593 360.0 360.0-125.6 360.0 54.8 43.5 29.1 6 !* 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 7 40 B S > 0 0 136 0, 0.0 4,-3.5 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -45.0 -16.6 -2.8 59.7 8 41 B T H > + 0 0 57 2,-0.2 4,-2.8 3,-0.2 5,-0.2 0.973 360.0 44.6 -64.9 -43.2 -14.5 -1.2 62.5 9 42 B Q H > S+ 0 0 119 1,-0.2 4,-2.9 2,-0.2 3,-0.3 0.978 114.7 48.6 -59.6 -52.1 -11.7 -3.5 61.2 10 43 B A H > S+ 0 0 40 1,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.898 111.3 51.2 -53.0 -42.0 -12.7 -2.5 57.7 11 44 B A H X S+ 0 0 18 -4,-3.5 4,-2.1 2,-0.2 -1,-0.3 0.884 111.5 45.1 -64.3 -40.9 -12.7 1.1 58.7 12 45 B I H X S+ 0 0 6 -4,-2.8 4,-2.2 -3,-0.3 -1,-0.2 0.886 110.9 55.0 -71.9 -31.9 -9.3 0.9 60.2 13 46 B D H X S+ 0 0 101 -4,-2.9 4,-1.6 -5,-0.2 -2,-0.2 0.938 109.7 47.8 -66.3 -44.4 -8.1 -1.1 57.2 14 47 B Q H X S+ 0 0 136 -4,-2.9 4,-3.5 2,-0.2 5,-0.3 0.926 109.0 49.7 -60.8 -52.7 -9.3 1.7 54.9 15 48 B I H X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.3 -1,-0.2 0.897 112.9 50.0 -57.1 -37.4 -7.8 4.6 56.8 16 49 B N H X S+ 0 0 38 -4,-2.2 4,-0.8 -5,-0.2 -1,-0.3 0.839 111.9 47.2 -71.1 -30.9 -4.6 2.7 56.7 17 50 B G H >X S+ 0 0 39 -4,-1.6 4,-1.6 -3,-0.3 3,-1.4 0.981 115.0 45.6 -69.9 -53.1 -4.9 2.1 53.0 18 51 B K H 3X S+ 0 0 35 -4,-3.5 4,-1.8 1,-0.3 -2,-0.2 0.806 110.8 53.7 -53.2 -43.2 -5.7 5.8 52.3 19 52 B L H 3X S+ 0 0 0 -4,-2.2 4,-1.3 -5,-0.3 -1,-0.3 0.713 105.9 52.1 -67.0 -25.3 -3.0 6.9 54.5 20 53 B N H X S+ 0 0 57 -4,-2.3 4,-3.2 1,-0.2 3,-1.2 0.951 110.8 55.4 -55.9 -51.2 21.8 25.9 35.5 44 77 B I H 3X S+ 0 0 1 -4,-2.3 4,-2.2 1,-0.3 -1,-0.2 0.869 107.4 47.6 -52.2 -44.1 23.0 28.4 38.0 45 78 B Q H 3X S+ 0 0 41 -4,-1.7 4,-1.1 -5,-0.2 -1,-0.3 0.753 115.5 46.5 -71.3 -22.4 26.5 26.9 38.3 46 79 B D H X S+ 0 0 10 -4,-2.0 4,-1.1 -5,-0.2 3,-1.0 0.978 109.2 45.8 -75.4 -54.5 48.9 46.1 20.5 69 102 B L H 3<>S+ 0 0 1 -4,-2.7 5,-2.9 1,-0.3 6,-1.0 0.738 107.7 57.0 -59.7 -30.2 49.0 49.9 20.6 70 103 B E H ><5S+ 0 0 65 -4,-1.7 3,-0.8 3,-0.2 -1,-0.3 0.768 102.5 58.0 -76.4 -18.6 52.2 50.0 22.6 71 104 B N H <<5S+ 0 0 106 -3,-1.0 -2,-0.2 -4,-0.7 -1,-0.2 0.865 109.9 40.0 -76.3 -38.5 54.0 48.0 19.9 72 105 B Q T 3<5S- 0 0 73 -4,-1.1 -1,-0.3 3,-0.0 -2,-0.2 0.056 117.6-117.4 -95.2 23.1 53.3 50.4 17.1 73 106 B H T < 5S+ 0 0 161 -3,-0.8 -3,-0.2 -5,-0.1 -4,-0.1 0.753 73.3 136.2 42.5 38.3 54.0 53.1 19.6 74 107 B T S S- 0 0 56 1,-0.1 4,-1.2 3,-0.1 5,-0.1 -0.265 82.2-123.2 -52.5 152.7 52.6 57.1 31.3 80 113 B S H >> S+ 0 0 68 2,-0.2 4,-2.2 3,-0.2 3,-0.8 0.996 103.2 45.3 -70.1 -70.0 50.6 57.2 34.5 81 114 B E H 3> S+ 0 0 67 1,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.881 122.3 43.0 -41.8 -43.9 46.9 57.7 33.6 82 115 B M H 3> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.766 106.2 60.1 -77.7 -25.6 47.5 55.0 30.9 83 116 B N H X S+ 0 0 125 -4,-2.2 4,-2.5 2,-0.2 3,-1.0 0.990 107.2 44.3 -52.1 -73.2 46.4 52.6 35.5 85 118 B L H 3X S+ 0 0 2 -4,-1.1 4,-1.7 1,-0.3 5,-0.2 0.868 112.4 54.5 -40.3 -49.2 44.2 51.2 32.8 86 119 B F H 3X S+ 0 0 11 -4,-2.0 4,-1.6 1,-0.2 -1,-0.3 0.878 109.6 44.7 -57.5 -45.1 46.9 48.8 31.8 87 120 B E H X S+ 0 0 129 -4,-2.3 4,-2.8 2,-0.2 3,-0.5 0.984 106.3 48.2 -64.5 -62.8 45.0 42.4 37.6 92 125 B Q H 3X S+ 0 0 10 -4,-1.3 4,-1.6 1,-0.3 -2,-0.2 0.845 110.2 54.5 -45.9 -42.8 42.0 40.6 36.1 93 126 B L H 3< S+ 0 0 0 -4,-1.4 -1,-0.3 2,-0.2 -2,-0.2 0.925 110.7 44.3 -62.1 -42.7 44.5 38.4 34.2 94 127 B R H X< S+ 0 0 91 -4,-1.7 3,-0.9 -3,-0.5 -2,-0.2 0.940 115.7 46.1 -67.5 -47.6 46.3 37.4 37.3 95 128 B E H 3< S+ 0 0 108 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.732 124.9 33.9 -67.5 -22.2 43.2 36.8 39.4 96 129 B N T 3< S+ 0 0 38 -4,-1.6 2,-0.3 -5,-0.3 -1,-0.2 0.067 114.5 43.1-127.6 31.5 41.6 34.8 36.5 97 130 B A S < S- 0 0 15 -3,-0.9 2,-0.5 -4,-0.2 10,-0.2 -0.984 84.7 -86.8-166.6 158.9 44.4 33.0 34.7 98 131 B E E -B 106 0A 116 8,-2.6 8,-1.8 -2,-0.3 2,-0.7 -0.635 36.7-139.0 -77.7 117.8 47.5 30.9 35.1 99 132 B E E +B 105 0A 109 -2,-0.5 6,-0.2 6,-0.2 3,-0.2 -0.694 28.6 179.6 -77.2 110.6 50.6 33.1 35.4 100 133 B M - 0 0 88 4,-0.9 2,-0.2 -2,-0.7 3,-0.2 0.261 57.9 -16.1 -85.1-142.8 53.3 31.3 33.4 101 134 B G S S- 0 0 58 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 -0.493 108.0 -68.9 -64.6 126.4 56.7 32.7 33.0 102 135 B N S S+ 0 0 166 1,-0.2 -1,-0.2 -2,-0.2 3,-0.1 0.259 126.6 28.1 -17.3 119.1 56.5 36.3 34.1 103 136 B G S S+ 0 0 18 1,-0.3 -99,-0.9 -3,-0.2 2,-0.3 0.702 104.2 91.7 92.5 23.0 54.5 38.3 31.6 104 137 B a E -A 3 0A 30 -101,-0.3 -4,-0.9 -4,-0.2 -1,-0.3 -0.949 50.6-162.6-143.5 158.3 52.3 35.5 30.3 105 138 B F E -AB 2 99A 8 -103,-1.9 -103,-2.4 -2,-0.3 2,-0.6 -0.999 14.1-149.9-147.4 146.2 48.9 34.0 31.1 106 139 B K E - B 0 98A 85 -8,-1.8 -8,-2.6 -2,-0.3 2,-0.8 -0.954 19.6-153.8-118.6 104.6 47.0 30.8 30.4 107 140 B I - 0 0 44 -2,-0.6 2,-0.5 -10,-0.2 -10,-0.1 -0.746 9.0-164.6 -84.5 108.5 43.2 31.5 30.3 108 141 B Y - 0 0 132 -2,-0.8 2,-0.3 -12,-0.2 -2,-0.0 -0.826 12.8-138.6 -97.6 122.4 41.2 28.4 31.1 109 142 B H - 0 0 102 -2,-0.5 3,-0.1 1,-0.1 -59,-0.1 -0.653 11.3-166.0 -83.7 132.7 37.5 28.4 30.3 110 143 B K S S+ 0 0 112 -61,-0.4 2,-0.8 -2,-0.3 -60,-0.2 0.695 74.0 66.7 -86.6 -27.4 35.2 27.0 32.9 111 144 B b S S- 0 0 4 -62,-0.5 -1,-0.2 -63,-0.1 -65,-0.0 -0.844 72.5-167.1-104.4 100.3 32.1 26.7 30.7 112 145 B D > - 0 0 87 -2,-0.8 4,-3.6 -3,-0.1 5,-0.3 -0.192 41.4 -84.4 -76.5 177.1 32.6 24.1 28.0 113 146 B N H > S+ 0 0 133 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.889 130.2 49.7 -48.8 -50.2 30.6 23.5 24.9 114 147 B A H > S+ 0 0 61 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.920 114.5 45.4 -57.0 -48.3 28.1 21.2 26.8 115 148 B b H > S+ 0 0 7 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.914 109.5 53.9 -63.2 -40.7 27.8 23.9 29.5 116 149 B I H < S+ 0 0 46 -4,-3.6 -1,-0.2 1,-0.2 -2,-0.2 0.839 107.8 55.9 -61.9 -33.0 27.4 26.6 26.9 117 150 B E H < S+ 0 0 141 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.917 94.1 59.4 -64.2 -51.6 24.6 24.5 25.5 118 151 B S H < S+ 0 0 52 -4,-1.8 2,-1.9 1,-0.3 -1,-0.2 0.851 94.9 75.6 -49.3 -28.3 22.5 24.2 28.6 119 152 B I < 0 0 1 -4,-1.1 -1,-0.3 1,-0.2 -4,-0.0 -0.596 360.0 360.0 -83.8 75.0 22.5 27.9 28.1 120 153 B R 0 0 174 -2,-1.9 -1,-0.2 0, 0.0 -2,-0.1 0.210 360.0 360.0-173.1 360.0 20.0 27.8 25.2 121 !* 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 0.0 122 11 C A 0 0 81 0, 0.0 107,-2.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 170.4 20.4 47.2 15.9 123 12 C T E +C 228 0B 111 105,-0.3 105,-0.2 103,-0.0 2,-0.2 -0.625 360.0 174.5-114.1 175.8 22.7 47.5 12.9 124 13 C L E -C 227 0B 23 103,-0.6 103,-1.9 -2,-0.2 2,-0.5 -0.689 12.8-161.6 176.6 124.9 26.5 47.9 12.4 125 14 C c E +C 226 0B 80 101,-0.3 101,-0.3 -2,-0.2 100,-0.1 -0.973 19.2 164.7-120.1 115.5 28.8 47.9 9.4 126 15 C L 0 0 27 99,-3.2 -1,-0.0 -2,-0.5 60,-0.0 0.231 360.0 360.0 -97.1-130.8 32.5 47.3 10.0 127 16 C G 0 0 83 -2,-0.0 -1,-0.3 99,-0.0 62,-0.0 -0.121 360.0 360.0-132.4 360.0 35.0 46.4 7.3 128 !* 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 0.0 129 40 D S > 0 0 141 0, 0.0 4,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -28.2 -16.3 6.5 70.4 130 41 D T H > + 0 0 44 2,-0.2 4,-3.5 3,-0.1 5,-0.2 0.894 360.0 45.3 -87.6 -49.2 -14.5 4.4 67.8 131 42 D Q H > S+ 0 0 92 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.817 113.8 53.7 -59.0 -28.2 -16.3 5.9 64.9 132 43 D A H > S+ 0 0 59 2,-0.2 4,-1.0 1,-0.2 -1,-0.3 0.918 110.8 43.8 -69.3 -43.6 -15.7 9.1 66.6 133 44 D A H X S+ 0 0 26 -4,-0.8 4,-1.9 2,-0.2 -2,-0.2 0.909 118.3 46.4 -68.6 -35.7 -12.1 8.3 66.7 134 45 D I H X S+ 0 0 3 -4,-3.5 4,-2.6 2,-0.2 -2,-0.2 0.934 112.0 45.7 -72.6 -51.4 -12.1 7.1 63.1 135 46 D D H X S+ 0 0 91 -4,-3.1 4,-1.5 1,-0.2 -1,-0.2 0.726 112.8 53.9 -70.0 -14.9 -14.1 9.8 61.5 136 47 D Q H X S+ 0 0 144 -4,-1.0 4,-2.3 -5,-0.3 -1,-0.2 0.922 106.0 50.6 -82.4 -45.0 -11.9 12.3 63.3 137 48 D I H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.953 110.5 52.8 -57.7 -41.1 -8.7 10.6 62.0 138 49 D N H X S+ 0 0 34 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.880 105.9 49.8 -62.0 -47.4 -10.2 10.9 58.5 139 50 D G H X S+ 0 0 38 -4,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.949 109.9 52.2 -58.7 -42.4 -11.0 14.5 58.6 140 51 D K H X S+ 0 0 37 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.887 110.4 49.9 -60.6 -32.6 -7.5 15.2 59.9 141 52 D L H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.895 106.4 52.8 -72.6 -40.0 -6.2 13.2 56.9 142 53 D N H X S+ 0 0 78 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.809 108.5 52.8 -67.1 -23.7 -8.3 15.1 54.5 143 54 D R H X S+ 0 0 155 -4,-1.9 4,-3.2 2,-0.2 5,-0.2 0.949 110.0 46.6 -70.8 -51.4 -6.8 18.3 55.9 144 55 D V H X S+ 0 0 11 -4,-2.0 4,-1.9 1,-0.2 5,-0.2 0.831 111.1 52.6 -57.4 -38.5 -3.3 17.1 55.4 145 56 D I H X S+ 0 0 37 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.927 114.1 43.3 -65.5 -43.8 -4.2 16.0 51.9 146 57 D E H X S+ 0 0 117 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.930 114.8 47.7 -66.1 -51.0 -5.6 19.5 51.2 147 58 D K H X S+ 0 0 70 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.870 113.9 45.6 -60.8 -41.9 -2.7 21.4 52.8 148 59 D T H X S+ 0 0 2 -4,-1.9 4,-1.2 -5,-0.2 -1,-0.2 0.835 110.5 53.2 -74.5 -29.9 0.0 19.5 51.1 149 60 D N H >X S+ 0 0 65 -4,-1.5 4,-1.8 -5,-0.2 3,-0.6 0.972 111.0 47.7 -66.1 -48.3 -1.6 19.6 47.7 150 61 D E H 3X S+ 0 0 106 -4,-2.3 4,-2.4 1,-0.3 3,-0.3 0.931 112.9 48.7 -54.4 -50.8 -1.8 23.4 48.0 151 62 D K H 3X S+ 0 0 4 -4,-2.0 4,-1.3 1,-0.2 -1,-0.3 0.747 107.7 55.6 -62.7 -26.3 1.8 23.6 49.1 152 63 D F H X S+ 0 0 94 -4,-1.0 4,-2.2 -3,-0.4 3,-0.5 0.991 106.8 47.9 -67.7 -57.2 5.4 24.6 41.3 157 68 D K H 3X S+ 0 0 93 -4,-2.4 4,-2.3 1,-0.3 5,-0.2 0.905 111.9 50.3 -47.1 -48.2 4.9 28.4 40.9 158 69 D E H 3X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.3 -1,-0.3 0.861 106.9 52.8 -65.5 -36.4 8.1 29.1 42.6 159 70 D F H X S+ 0 0 64 -4,-1.7 4,-2.4 2,-0.2 3,-1.0 0.947 108.7 51.2 -71.6 -55.7 19.6 36.7 28.2 172 83 D Y H 3X S+ 0 0 13 -4,-2.6 4,-2.1 1,-0.3 5,-0.2 0.872 107.8 54.7 -51.5 -42.5 20.9 39.8 30.0 173 84 D V H 3X S+ 0 0 4 -4,-2.5 4,-1.5 -5,-0.2 -1,-0.3 0.855 111.1 47.7 -62.7 -29.2 24.3 38.1 30.0 174 85 D E H X S+ 0 0 4 -4,-2.4 4,-2.7 2,-0.2 3,-0.9 0.972 106.5 52.0 -71.8 -49.9 27.3 41.6 22.6 179 90 D D H 3X S+ 0 0 48 -4,-2.8 4,-1.3 1,-0.3 -1,-0.2 0.768 109.6 53.6 -55.7 -26.6 27.0 45.3 23.3 180 91 D L H 3X S+ 0 0 4 -4,-0.9 4,-1.7 -5,-0.3 -1,-0.3 0.843 110.2 43.7 -81.2 -27.8 30.5 45.0 24.7 181 92 D W H X S+ 0 0 23 -4,-1.9 4,-2.3 -5,-0.2 3,-2.2 0.962 106.9 51.7 -76.3 -56.2 37.1 50.7 13.1 190 101 D A H 3< S+ 0 0 1 -4,-2.9 -2,-0.2 1,-0.3 6,-0.2 0.843 109.0 54.8 -51.2 -34.7 37.1 54.4 14.3 191 102 D L T 3<>S+ 0 0 0 -4,-2.1 5,-1.8 -5,-0.3 6,-1.2 0.700 107.6 50.8 -72.4 -20.7 40.8 54.0 14.8 192 103 D E T X45S+ 0 0 52 -3,-2.2 3,-3.0 -4,-0.3 2,-1.2 0.904 98.9 61.8 -83.2 -43.4 41.2 52.8 11.2 193 104 D N T 3<5S+ 0 0 102 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.158 110.1 44.4 -68.7 25.8 39.3 55.7 9.6 194 105 D Q T 3 5S- 0 0 52 -2,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.122 112.4-119.3-149.2 7.1 42.0 57.9 11.1 195 106 D H T < 5S+ 0 0 170 -3,-3.0 -3,-0.2 2,-0.2 -2,-0.1 0.697 73.9 131.0 57.9 24.6 44.9 55.7 10.0 196 107 D T S - 0 0 94 -2,-0.3 3,-2.7 1,-0.1 6,-0.2 -0.915 11.8-151.2-113.0 109.1 46.0 49.2 10.0 199 110 D L T 3 S+ 0 0 12 -2,-0.7 9,-0.1 1,-0.3 -1,-0.1 0.459 91.7 66.0 -58.6 3.4 43.5 46.4 10.5 200 111 D T T 3 S+ 0 0 109 5,-0.1 -1,-0.3 8,-0.0 5,-0.1 0.541 74.1 104.9-102.8 -10.9 45.6 44.3 8.2 201 112 D D S <> S- 0 0 79 -3,-2.7 4,-1.6 1,-0.1 5,-0.2 -0.332 83.7-108.3 -66.8 157.3 48.7 44.0 10.3 202 113 D S H >> S+ 0 0 66 2,-0.2 4,-2.2 1,-0.2 3,-0.8 0.962 112.9 31.3 -46.9 -74.1 49.3 40.6 12.0 203 114 D E H 3> S+ 0 0 100 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.875 118.9 50.7 -59.0 -46.1 48.6 41.7 15.5 204 115 D M H 3> S+ 0 0 3 1,-0.2 4,-1.2 -6,-0.2 -1,-0.3 0.744 112.0 51.5 -68.0 -18.5 46.0 44.4 14.9 205 116 D N H X S+ 0 0 113 -4,-2.7 4,-2.0 1,-0.2 3,-0.9 0.985 109.1 51.4 -51.0 -69.9 33.7 36.2 15.4 214 125 D Q H 3X S+ 0 0 21 -4,-1.5 4,-1.6 1,-0.3 -1,-0.2 0.789 111.7 49.8 -39.0 -38.7 31.6 37.2 18.4 215 126 D L H 3X S+ 0 0 0 -4,-1.4 4,-0.9 2,-0.2 -1,-0.3 0.918 116.1 39.9 -72.0 -42.2 29.6 39.4 16.1 216 127 D R H X< S+ 0 0 84 -4,-2.4 3,-2.2 -3,-0.9 5,-0.2 0.993 117.3 50.4 -62.8 -67.5 29.0 36.6 13.6 217 128 D E H 3< S+ 0 0 122 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.720 127.6 24.1 -39.7 -31.2 28.5 34.1 16.4 218 129 D N H 3< S+ 0 0 42 -4,-1.6 12,-0.5 -5,-0.5 2,-0.3 0.207 115.0 55.1-128.5 14.6 26.0 36.4 18.1 219 130 D A S << S- 0 0 14 -3,-2.2 2,-1.2 -4,-0.9 10,-0.2 -0.956 92.4 -83.3-144.1 164.6 24.5 38.7 15.5 220 131 D E E -D 228 0B 112 8,-3.5 8,-2.1 -2,-0.3 2,-1.8 -0.626 44.4-148.4 -71.2 97.7 22.6 38.6 12.2 221 132 D E E +D 227 0B 91 -2,-1.2 6,-0.2 6,-0.2 2,-0.1 -0.595 27.3 175.0 -68.6 79.5 25.6 38.3 10.0 222 133 D M E > -D 226 0B 84 -2,-1.8 4,-0.8 4,-0.7 3,-0.3 -0.478 39.5 -72.0 -81.5 169.8 24.2 40.2 7.0 223 134 D G T 4 S+ 0 0 55 1,-0.2 -1,-0.1 2,-0.2 4,-0.0 -0.247 103.7 25.9 -71.1 157.4 26.5 40.8 4.1 224 135 D N T 4 S- 0 0 140 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.845 129.3 -55.2 62.4 47.8 29.4 43.1 3.7 225 136 D G T 4 S+ 0 0 17 -3,-0.3 -99,-3.2 1,-0.3 2,-0.4 0.873 104.2 130.6 62.4 30.4 30.5 43.5 7.3 226 137 D c E < -CD 125 222B 21 -4,-0.8 -4,-0.7 -101,-0.3 2,-0.3 -0.867 33.8-176.2-112.4 151.5 27.1 44.6 8.3 227 138 D F E -CD 124 221B 4 -103,-1.9 -103,-0.6 -2,-0.4 2,-0.6 -0.994 25.5-138.0-147.6 150.2 25.4 43.0 11.3 228 139 D K E -CD 123 220B 65 -8,-2.1 -8,-3.5 -2,-0.3 2,-0.7 -0.951 20.8-148.6-111.3 114.3 22.1 43.1 13.1 229 140 D I - 0 0 10 -107,-2.5 2,-0.5 -2,-0.6 -10,-0.1 -0.806 14.7-157.3 -84.8 115.9 22.5 43.0 16.8 230 141 D Y - 0 0 126 -2,-0.7 2,-0.9 -12,-0.5 -52,-0.1 -0.847 5.9-145.1 -99.1 124.1 19.5 41.3 18.4 231 142 D H - 0 0 90 -2,-0.5 -59,-0.1 1,-0.2 -60,-0.0 -0.766 15.9-179.1 -97.9 108.7 18.5 41.9 22.0 232 143 D K + 0 0 103 -2,-0.9 2,-1.0 -61,-0.2 -1,-0.2 0.721 67.2 72.6 -67.4 -37.1 17.1 38.8 23.7 233 144 D d S S- 0 0 8 -62,-0.3 -1,-0.1 -63,-0.1 5,-0.1 -0.785 77.0-155.1 -88.8 104.5 16.4 40.4 27.1 234 145 D D > - 0 0 93 -2,-1.0 4,-1.7 1,-0.0 5,-0.1 0.066 31.7 -89.5 -66.2-174.0 13.5 42.7 26.6 235 146 D N H >> S+ 0 0 150 2,-0.2 3,-0.6 1,-0.2 4,-0.6 0.983 127.7 41.1 -63.6 -60.2 12.7 45.7 28.8 236 147 D A H >> S+ 0 0 55 1,-0.3 4,-2.8 2,-0.2 3,-0.6 0.773 107.6 63.4 -59.9 -28.7 10.6 43.9 31.4 237 148 D d H 3> S+ 0 0 2 1,-0.3 4,-2.0 2,-0.2 -1,-0.3 0.955 103.9 49.9 -60.0 -41.7 13.1 41.1 31.3 238 149 D I H > 0 0 144 0, 0.0 4,-3.3 0, 0.0 3,-1.2 0.000 360.0 360.0 360.0 -71.6 -6.5 -4.0 69.8 263 41 F T H 3> + 0 0 56 1,-0.3 4,-3.5 2,-0.2 5,-0.3 0.848 360.0 45.3 -39.4 -53.7 -9.0 -1.5 68.4 264 42 F Q H 3> S+ 0 0 121 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.861 117.2 45.0 -59.0 -38.0 -7.6 1.2 70.7 265 43 F A H <> S+ 0 0 50 -3,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.847 111.0 53.1 -74.6 -32.2 -4.1 0.1 69.8 266 44 F A H >X S+ 0 0 24 -4,-3.3 4,-2.1 1,-0.2 3,-0.7 0.991 113.9 44.8 -60.9 -53.9 -5.2 -0.0 66.1 267 45 F I H 3X S+ 0 0 7 -4,-3.5 4,-2.1 1,-0.3 -2,-0.2 0.785 109.0 54.1 -61.8 -29.4 -6.4 3.5 66.5 268 46 F D H 3X S+ 0 0 95 -4,-1.7 4,-2.0 -5,-0.3 -1,-0.3 0.856 109.9 50.1 -73.6 -31.4 -3.3 4.7 68.3 269 47 F Q H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 3,-1.1 0.987 115.7 43.4 -54.0 -58.3 -3.2 5.1 62.8 271 49 F N H 3X S+ 0 0 38 -4,-2.1 4,-1.6 1,-0.3 -1,-0.2 0.825 112.7 50.7 -63.0 -30.9 -2.8 8.4 64.7 272 50 F G H 3< S+ 0 0 48 -4,-2.0 4,-0.4 2,-0.2 -1,-0.3 0.735 114.0 45.1 -76.5 -22.1 0.7 7.9 65.5 273 51 F K H S+ 0 0 146 -4,-0.4 4,-2.0 -3,-0.3 -2,-0.2 0.834 109.7 44.0 -71.1 -37.7 4.5 10.8 61.7 277 55 F V H X S+ 0 0 5 -4,-1.6 4,-2.8 2,-0.2 3,-0.3 0.984 114.5 48.5 -69.3 -66.0 3.5 11.8 58.2 278 56 F I H X S+ 0 0 30 -4,-2.7 4,-1.4 1,-0.3 -2,-0.2 0.812 112.4 48.2 -44.7 -44.3 2.4 15.3 59.3 279 57 F E H X S+ 0 0 150 -4,-2.4 4,-1.7 1,-0.2 -1,-0.3 0.972 116.6 44.3 -61.9 -49.6 5.6 15.8 61.2 280 58 F K H X S+ 0 0 111 -4,-2.0 4,-2.1 -3,-0.3 -2,-0.2 0.842 111.4 49.0 -66.6 -40.0 7.7 14.6 58.2 281 59 F T H >X S+ 0 0 1 -4,-2.8 4,-2.8 1,-0.2 3,-0.8 0.998 112.1 52.8 -61.0 -60.1 5.9 16.5 55.4 282 60 F N H 3X S+ 0 0 70 -4,-1.4 4,-1.5 1,-0.3 -2,-0.2 0.750 109.8 45.8 -40.7 -42.0 6.2 19.7 57.5 283 61 F E H 3X S+ 0 0 106 -4,-1.7 4,-1.7 2,-0.2 -1,-0.3 0.931 114.8 48.1 -72.9 -38.6 9.9 19.4 58.1 284 62 F K H XX S+ 0 0 6 -4,-2.1 4,-2.6 -3,-0.8 3,-0.7 0.973 107.9 53.6 -64.2 -49.8 10.4 18.6 54.4 285 63 F F H 3X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.3 -1,-0.2 0.902 110.2 51.4 -50.8 -34.1 8.3 21.5 53.3 286 64 F H H 3X S+ 0 0 66 -4,-1.5 4,-1.6 -5,-0.3 -1,-0.3 0.829 109.2 46.4 -74.1 -36.1 10.6 23.6 55.6 287 65 F Q H X S+ 0 0 9 -4,-1.6 4,-2.1 -5,-0.2 3,-0.6 0.967 108.6 46.6 -56.1 -55.0 35.9 51.9 28.1 318 96 F A H 3X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.3 -2,-0.2 0.810 111.5 51.9 -60.8 -30.8 35.1 55.6 29.0 319 97 F E H 3X S+ 0 0 39 -4,-2.2 4,-2.5 2,-0.2 -1,-0.3 0.811 107.4 51.0 -79.0 -28.9 38.4 55.9 30.8 320 98 F L H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 3,-0.6 0.987 114.4 41.4 -58.8 -48.8 38.7 57.1 25.5 322 100 F V H 3X S+ 0 0 22 -4,-1.6 4,-2.3 1,-0.3 -2,-0.2 0.848 112.7 50.3 -64.6 -45.9 39.9 59.8 27.9 323 101 F A H 3X S+ 0 0 0 -4,-2.5 4,-1.0 2,-0.2 -1,-0.3 0.698 112.6 50.5 -68.2 -21.1 43.4 58.4 28.5 324 102 F L H <<>S+ 0 0 2 -4,-1.5 5,-1.9 -3,-0.6 6,-0.5 0.904 107.4 51.1 -81.2 -46.8 43.8 58.2 24.7 325 103 F E H ><5S+ 0 0 43 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.960 110.2 51.6 -52.6 -49.2 42.6 61.8 24.1 326 104 F N H 3<5S+ 0 0 80 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.895 108.7 47.9 -59.3 -36.9 45.2 62.8 26.7 327 105 F Q T 3<5S- 0 0 42 -4,-1.0 -1,-0.3 -5,-0.1 -2,-0.2 0.491 118.1-123.7 -80.2 3.8 47.9 60.9 24.8 328 106 F H T < 5S+ 0 0 166 -3,-2.1 -3,-0.2 -4,-0.4 -2,-0.2 0.484 74.3 131.9 67.6 10.3 46.4 62.7 21.9 329 107 F T S - 0 0 58 -2,-0.3 3,-2.3 3,-0.1 7,-0.3 -0.918 9.3-148.3-144.2 111.8 40.0 63.5 19.8 332 110 F L T 3 S+ 0 0 1 -2,-0.4 9,-0.0 1,-0.3 -10,-0.0 0.320 95.5 69.6 -66.7 11.5 36.6 63.0 21.3 333 111 F T T 3 S+ 0 0 99 4,-0.0 -1,-0.3 5,-0.0 2,-0.2 0.742 71.4 100.4 -94.2 -30.4 35.4 65.9 19.2 334 112 F D S X> S- 0 0 58 -3,-2.3 4,-3.0 1,-0.1 3,-0.8 -0.387 83.6-127.6 -54.9 118.5 35.7 63.8 16.0 335 113 F S H 3> S+ 0 0 75 1,-0.2 4,-1.5 -2,-0.2 -1,-0.1 0.777 104.7 51.8 -40.2 -45.6 32.1 62.7 15.4 336 114 F E H 3> S+ 0 0 69 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.914 117.0 38.0 -63.4 -45.8 33.0 59.0 15.1 337 115 F M H <> S+ 0 0 2 -3,-0.8 4,-2.5 -6,-0.2 -2,-0.2 0.875 112.4 57.3 -74.5 -37.4 34.9 58.9 18.4 338 116 F N H X S+ 0 0 55 -4,-3.0 4,-2.4 -7,-0.3 -1,-0.2 0.808 105.1 53.5 -62.1 -29.6 32.5 61.2 20.1 339 117 F K H X S+ 0 0 125 -4,-1.5 4,-1.1 -5,-0.3 -1,-0.2 0.955 106.6 50.8 -66.9 -49.9 29.8 58.7 19.3 340 118 F L H >X S+ 0 0 5 -4,-1.5 4,-1.8 1,-0.2 3,-1.1 0.940 112.0 48.5 -48.4 -51.9 31.8 55.9 20.9 341 119 F F H 3X S+ 0 0 6 -4,-2.5 4,-3.0 1,-0.3 -1,-0.2 0.919 107.8 52.3 -59.6 -45.5 32.2 58.1 24.0 342 120 F E H 3X S+ 0 0 56 -4,-2.4 4,-0.7 1,-0.2 -1,-0.3 0.684 106.0 59.7 -67.8 -10.9 28.5 58.9 24.1 343 121 F K H XX S+ 0 0 82 -3,-1.1 3,-1.0 -4,-1.1 4,-0.8 0.968 109.2 38.1 -75.4 -57.8 28.0 55.2 24.0 344 122 F T H >X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.3 3,-1.3 0.921 111.5 61.2 -60.0 -41.1 29.9 54.5 27.2 345 123 F R H 3X S+ 0 0 40 -4,-3.0 4,-2.6 1,-0.3 -1,-0.3 0.838 104.5 48.7 -56.5 -30.8 28.4 57.6 28.7 346 124 F R H << S+ 0 0 139 -3,-1.0 4,-0.3 -4,-0.7 -1,-0.3 0.615 108.7 52.3 -81.6 -21.7 24.9 56.0 28.2 347 125 F Q H - 0 0 92 -2,-0.7 4,-3.4 1,-0.1 5,-0.3 -0.045 38.9 -89.5 -74.1 178.9 30.3 42.5 47.8 368 146 F N H > S+ 0 0 144 2,-0.2 4,-0.8 1,-0.2 -1,-0.1 0.772 128.4 51.5 -63.1 -29.5 33.1 40.2 48.9 369 147 F A H >> S+ 0 0 67 2,-0.2 4,-1.5 3,-0.1 3,-1.1 0.986 113.8 42.5 -68.8 -58.8 30.6 38.0 50.7 370 148 F f H 3> S+ 0 0 9 1,-0.3 4,-1.6 2,-0.2 3,-0.5 0.926 112.3 54.6 -50.0 -51.1 28.2 37.8 47.6 371 149 F I H 3< S+ 0 0 56 -4,-3.4 -1,-0.3 1,-0.2 -2,-0.2 0.796 103.9 57.8 -56.0 -29.4 31.2 37.3 45.3 372 150 F E H XX S+ 0 0 108 -3,-1.1 4,-3.1 -4,-0.8 3,-2.6 0.925 99.6 54.7 -69.0 -44.5 32.2 34.3 47.5 373 151 F S H 3X S+ 0 0 27 -4,-1.5 4,-2.0 -3,-0.5 5,-0.2 0.904 98.9 64.0 -53.2 -41.7 28.9 32.5 47.1 374 152 F I H 3< S+ 0 0 10 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.567 115.5 32.1 -58.7 -12.2 29.6 32.8 43.4 375 153 F R H <4 S+ 0 0 106 -3,-2.6 -2,-0.2 -4,-0.0 -1,-0.2 0.738 109.7 63.6-109.8 -49.0 32.6 30.6 44.2 376 154 F N H < S- 0 0 71 -4,-3.1 -2,-0.2 1,-0.1 -3,-0.2 0.830 75.1-161.9 -45.4 -49.9 31.4 28.4 47.1 377 155 F G < + 0 0 33 -4,-2.0 2,-0.3 1,-0.2 -1,-0.1 0.799 29.5 160.7 64.5 33.3 28.7 26.7 45.0 378 156 F T + 0 0 59 -5,-0.2 2,-0.3 2,-0.1 -1,-0.2 -0.660 19.8 155.6 -95.8 136.6 26.8 25.5 48.1 379 157 F Y - 0 0 28 -2,-0.3 2,-2.5 2,-0.0 -88,-0.1 -0.825 41.3-135.4-153.6 106.6 23.2 24.4 48.5 380 158 F D - 0 0 139 -2,-0.3 2,-0.9 -90,-0.1 -86,-0.1 -0.598 33.5-158.3 -66.3 85.1 22.4 22.1 51.4 381 159 F H - 0 0 51 -2,-2.5 -93,-0.1 1,-0.0 -1,-0.1 -0.660 8.2-139.5 -74.1 107.4 20.4 20.1 48.9 382 160 F D - 0 0 40 -2,-0.9 2,-0.4 -95,-0.2 -1,-0.0 -0.305 15.7-164.4 -72.4 147.9 18.0 18.1 51.1 383 161 F V 0 0 100 -2,-0.0 -352,-0.1 -349,-0.0 -1,-0.0 -0.936 360.0 360.0-135.8 109.8 17.1 14.4 50.4 384 162 F Y 0 0 73 -2,-0.4 -350,-0.0 -354,-0.1 -104,-0.0 -0.418 360.0 360.0 -70.8 360.0 14.0 13.2 52.2