==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAY-13 4BNQ . COMPND 2 MOLECULE: NON-CANONICAL PURINE NTP PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR C.ABERGEL,J.M.CLAVERIE . 386 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 283 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 65 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 2 0.5 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 . 32 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 1 0 0 2 0 0 2 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 PARALLEL BRIDGES PER LADDER . 1 5 0 0 0 0 0 0 0 2 2 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 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 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 2 A K 0 0 158 0, 0.0 23,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 105.5 5.8 63.6 91.7 2 3 A E E -a 24 0A 110 21,-0.2 2,-0.4 23,-0.0 23,-0.2 -0.961 360.0-168.8-133.5 141.9 7.5 63.8 95.1 3 4 A I E -a 25 0A 13 21,-2.3 23,-3.1 -2,-0.4 2,-0.6 -0.989 12.7-151.0-131.8 127.1 10.6 62.6 96.9 4 5 A V E -a 26 0A 5 58,-0.5 60,-2.5 -2,-0.4 2,-0.6 -0.829 11.2-159.5 -94.6 125.2 11.2 62.8 100.6 5 6 A I E -ab 27 64A 0 21,-3.1 2,-2.3 -2,-0.6 23,-2.2 -0.912 10.5-149.5-111.2 117.4 14.9 63.1 101.6 6 7 A A + 0 0 0 58,-3.5 2,-0.4 -2,-0.6 60,-0.4 -0.391 58.3 115.0 -84.4 63.7 15.8 62.2 105.1 7 8 A S - 0 0 4 -2,-2.3 21,-0.6 58,-0.1 22,-0.6 -1.000 52.3-161.0-135.2 138.0 18.7 64.6 105.4 8 9 A N + 0 0 79 -2,-0.4 2,-0.8 20,-0.1 3,-0.1 0.377 66.1 106.4 -88.6 -3.6 19.1 67.6 107.7 9 10 A N > - 0 0 56 1,-0.2 4,-2.0 2,-0.0 5,-0.1 -0.717 54.5-164.6 -88.6 112.3 21.8 68.9 105.5 10 11 A Q H > S+ 0 0 97 -2,-0.8 4,-2.1 1,-0.2 -1,-0.2 0.785 89.3 58.6 -67.6 -27.4 20.5 71.9 103.5 11 12 A G H > S+ 0 0 12 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.931 106.6 47.7 -64.2 -47.8 23.5 71.7 101.1 12 13 A K H > S+ 0 0 20 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.916 109.6 52.8 -57.3 -47.4 22.5 68.1 100.2 13 14 A I H X S+ 0 0 10 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.920 107.8 52.3 -57.2 -43.5 18.9 69.1 99.7 14 15 A N H X S+ 0 0 78 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.917 109.9 47.9 -56.7 -46.0 20.0 71.9 97.3 15 16 A D H X S+ 0 0 16 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.888 109.6 53.4 -62.3 -39.9 22.0 69.4 95.3 16 17 A F H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.840 103.9 55.8 -67.0 -30.8 19.1 67.0 95.2 17 18 A K H < S+ 0 0 103 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.904 108.7 47.6 -68.0 -40.4 16.9 69.7 93.8 18 19 A V H < S+ 0 0 38 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.909 114.3 47.4 -59.0 -44.4 19.3 70.3 90.9 19 20 A I H < S+ 0 0 11 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.696 117.0 41.4 -78.0 -22.9 19.4 66.5 90.3 20 21 A F >< + 0 0 2 -4,-1.7 3,-1.6 -5,-0.2 -1,-0.3 -0.577 64.6 155.5-119.6 69.0 15.6 66.0 90.4 21 22 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.749 74.9 55.0 -70.4 -19.3 14.3 69.0 88.5 22 23 A D T 3 S+ 0 0 124 -3,-0.1 2,-0.3 2,-0.1 -5,-0.0 0.436 101.3 77.6 -87.7 0.2 11.1 67.0 87.6 23 24 A Y S < S- 0 0 65 -3,-1.6 2,-1.0 -6,-0.2 -21,-0.2 -0.755 81.1-123.2-110.8 153.8 10.4 66.3 91.3 24 25 A H E -a 2 0A 96 -23,-3.0 -21,-2.3 -2,-0.3 2,-0.6 -0.868 38.6-151.7 -84.1 107.0 9.0 68.1 94.2 25 26 A V E -a 3 0A 10 -2,-1.0 2,-0.6 -23,-0.2 -21,-0.2 -0.737 11.3-166.6 -86.3 121.5 12.0 67.6 96.5 26 27 A I E -a 4 0A 11 -23,-3.1 -21,-3.1 -2,-0.6 2,-0.2 -0.939 7.7-150.5-113.9 112.5 10.9 67.5 100.1 27 28 A G E >> -a 5 0A 2 -2,-0.6 3,-2.0 -23,-0.2 4,-0.6 -0.527 25.3-118.2 -76.6 147.6 13.7 67.8 102.7 28 29 A I H >> S+ 0 0 0 -23,-2.2 4,-3.8 -21,-0.6 3,-1.2 0.811 108.6 73.1 -58.3 -29.0 13.0 66.1 106.0 29 30 A S H 34 S+ 0 0 38 -22,-0.6 -1,-0.3 1,-0.3 -21,-0.1 0.741 92.6 57.2 -59.5 -20.2 13.3 69.5 107.9 30 31 A E H <4 S+ 0 0 122 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.826 120.0 27.1 -74.8 -32.8 9.9 70.3 106.3 31 32 A L H << S+ 0 0 76 -3,-1.2 -2,-0.2 -4,-0.6 -3,-0.1 0.800 139.6 19.0 -99.2 -40.0 8.2 67.2 107.9 32 33 A I >< - 0 0 44 -4,-3.8 3,-2.4 1,-0.1 -1,-0.2 -0.728 65.6-175.8-135.9 83.3 10.4 66.6 111.0 33 34 A P T 3 S+ 0 0 90 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.743 87.3 43.7 -53.8 -27.8 12.3 69.8 111.8 34 35 A D T 3 S+ 0 0 145 -6,-0.1 -5,-0.1 -3,-0.1 -26,-0.0 0.040 76.8 157.6-111.7 27.5 14.1 68.1 114.6 35 36 A F < + 0 0 20 -3,-2.4 2,-0.2 -7,-0.1 -6,-0.0 -0.262 11.3 168.8 -44.5 128.1 14.9 64.8 112.8 36 37 A D + 0 0 134 15,-0.0 2,-0.5 2,-0.0 -1,-0.1 -0.683 10.0 179.2-156.1 91.0 17.9 63.4 114.7 37 38 A V - 0 0 34 -2,-0.2 2,-0.8 1,-0.0 14,-0.1 -0.834 34.6-118.0 -97.6 132.1 19.0 59.8 114.0 38 39 A E - 0 0 142 -2,-0.5 2,-1.9 1,-0.1 3,-0.0 -0.543 21.8-145.2 -67.7 106.9 22.0 58.4 115.9 39 40 A E + 0 0 66 -2,-0.8 8,-0.1 1,-0.2 -1,-0.1 -0.525 39.9 152.7 -76.4 85.2 24.6 57.6 113.2 40 41 A T + 0 0 106 -2,-1.9 -1,-0.2 6,-0.1 2,-0.1 0.211 31.3 116.8 -99.2 12.8 26.1 54.5 114.9 41 42 A G - 0 0 10 1,-0.1 3,-0.0 2,-0.1 -2,-0.0 -0.396 59.6-146.6 -78.6 161.0 27.2 52.9 111.7 42 43 A S S S+ 0 0 81 -2,-0.1 2,-0.3 39,-0.0 39,-0.2 0.357 82.9 44.2-106.3 2.9 30.8 52.1 110.8 43 44 A T S > S- 0 0 57 1,-0.1 4,-2.0 38,-0.1 5,-0.2 -0.948 86.6-112.2-138.7 159.6 30.2 52.7 107.1 44 45 A F H > S+ 0 0 16 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.891 118.0 55.3 -52.4 -42.7 28.5 55.3 104.9 45 46 A E H > S+ 0 0 95 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.916 107.2 47.7 -62.9 -44.9 26.0 52.5 103.9 46 47 A E H > S+ 0 0 89 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.869 111.9 49.9 -64.4 -39.2 25.0 51.7 107.5 47 48 A N H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.909 111.1 48.9 -67.3 -40.5 24.5 55.4 108.3 48 49 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.917 110.2 51.2 -63.6 -45.2 22.3 56.0 105.3 49 50 A I H X S+ 0 0 41 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.899 107.4 53.5 -58.5 -42.3 20.2 52.9 106.0 50 51 A L H X S+ 0 0 58 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.926 112.6 44.5 -62.0 -41.3 19.6 54.1 109.6 51 52 A K H X S+ 0 0 13 -4,-1.7 4,-2.1 2,-0.2 5,-0.2 0.954 115.8 44.0 -70.6 -46.3 18.4 57.5 108.4 52 53 A S H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.918 115.0 48.3 -67.0 -43.4 16.1 56.2 105.6 53 54 A E H X S+ 0 0 66 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.901 111.0 51.6 -63.2 -38.4 14.6 53.4 107.6 54 55 A A H X S+ 0 0 38 -4,-1.7 4,-1.8 -5,-0.3 -1,-0.2 0.924 113.2 43.1 -66.5 -43.1 13.9 55.8 110.6 55 56 A A H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 5,-0.2 0.912 114.5 51.7 -66.4 -41.3 12.1 58.4 108.4 56 57 A A H X>S+ 0 0 8 -4,-2.4 4,-2.1 1,-0.2 5,-0.7 0.908 110.3 46.8 -66.1 -44.6 10.2 55.7 106.6 57 58 A K H <5S+ 0 0 162 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.885 114.8 46.8 -63.5 -39.8 8.9 54.0 109.7 58 59 A A H <5S+ 0 0 77 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.743 124.8 31.0 -74.5 -21.9 7.9 57.3 111.3 59 60 A L H <5S- 0 0 55 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.2 0.554 93.8-133.2-112.8 -14.2 6.1 58.6 108.2 60 61 A N T <5S+ 0 0 124 -4,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.884 71.0 110.6 54.6 42.4 4.9 55.4 106.6 61 62 A K S > -DC 78 112A 0 6,-3.2 3,-2.1 -2,-0.5 5,-1.6 -0.860 10.5-146.7-101.1 118.1 42.0 61.1 101.4 73 74 A F G > 5S+ 0 0 123 38,-1.6 3,-2.7 -2,-0.6 -1,-0.2 0.909 97.0 53.6 -44.1 -61.4 44.6 58.6 100.2 74 75 A A G 3 5S+ 0 0 41 37,-0.5 -1,-0.3 35,-0.5 38,-0.1 0.635 111.5 47.5 -54.5 -15.2 47.6 60.0 102.2 75 76 A L G X 5S- 0 0 14 -3,-2.1 3,-1.1 3,-0.2 -1,-0.3 0.046 116.9-113.9-111.2 26.6 45.5 59.7 105.4 76 77 A N T < 5S- 0 0 155 -3,-2.7 -3,-0.2 1,-0.2 -2,-0.1 0.845 84.7 -32.6 33.5 53.0 44.4 56.1 104.5 77 78 A G T 3 S+D 71 0A 2 0, 0.0 3,-1.9 0, 0.0 -1,-0.3 -0.987 86.8 139.2 -73.0 -18.4 38.0 61.7 107.2 80 81 A G G > S- 0 0 8 -10,-2.5 3,-2.9 1,-0.3 -10,-0.5 -0.122 82.2 -1.3 50.5-135.8 35.7 58.9 105.9 81 82 A I G 3 S+ 0 0 29 1,-0.3 3,-0.4 -39,-0.2 -1,-0.3 0.719 134.1 61.3 -60.1 -18.3 32.6 58.4 107.9 82 83 A Y G X S+ 0 0 138 -3,-1.9 3,-0.7 1,-0.2 4,-0.4 0.331 71.8 110.9 -86.0 8.9 33.8 61.1 110.3 83 84 A S G X S+ 0 0 6 -3,-2.9 3,-0.8 1,-0.2 -1,-0.2 0.862 74.9 48.5 -49.7 -44.5 33.7 63.6 107.4 84 85 A A G 3 S+ 0 0 52 -3,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.796 125.6 25.9 -70.4 -30.4 30.8 65.7 108.9 85 86 A R G X S+ 0 0 56 -3,-0.7 3,-0.7 -4,-0.2 -1,-0.2 -0.002 79.6 133.6-125.2 26.2 32.2 66.0 112.4 86 87 A Y T < S+ 0 0 16 -3,-0.8 -1,-0.1 -4,-0.4 -2,-0.1 0.825 81.4 32.0 -46.9 -44.5 35.9 65.7 111.6 87 88 A A T 3 S- 0 0 42 1,-0.3 2,-0.3 5,-0.2 -1,-0.3 0.594 133.5 -43.4 -96.9 -11.5 37.0 68.7 113.7 88 89 A G X - 0 0 25 -3,-0.7 3,-1.0 1,-0.1 -1,-0.3 -0.927 62.0 -79.1 164.1 176.8 34.3 68.4 116.4 89 90 A E T 3 S+ 0 0 151 -2,-0.3 -3,-0.1 1,-0.2 -1,-0.1 0.670 111.9 75.2 -78.7 -18.9 30.6 67.7 117.2 90 91 A N T 3 S- 0 0 123 -5,-0.1 -1,-0.2 2,-0.1 -5,-0.1 0.613 96.9-138.2 -65.1 -12.1 29.5 71.3 116.3 91 92 A K < - 0 0 126 -3,-1.0 2,-0.7 1,-0.2 -2,-0.1 0.921 30.5-179.9 54.1 52.5 30.0 70.1 112.7 92 93 A S > - 0 0 40 1,-0.2 4,-2.6 -4,-0.1 -5,-0.2 -0.770 21.1-158.5 -83.7 115.4 31.7 73.3 111.4 93 94 A D H > S+ 0 0 68 -2,-0.7 4,-2.2 1,-0.2 5,-0.2 0.939 95.6 52.6 -55.5 -44.3 32.5 72.9 107.7 94 95 A E H > S+ 0 0 76 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.883 110.2 46.6 -62.1 -38.1 35.1 75.6 108.1 95 96 A A H > S+ 0 0 36 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.891 110.2 53.7 -70.2 -39.9 36.8 73.8 111.1 96 97 A N H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.901 109.1 48.7 -59.8 -41.0 36.7 70.5 109.2 97 98 A I H X S+ 0 0 3 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.927 110.4 50.4 -66.1 -45.2 38.5 72.0 106.3 98 99 A E H X S+ 0 0 75 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.923 111.5 48.5 -62.1 -44.0 41.2 73.7 108.4 99 100 A K H X S+ 0 0 79 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.962 112.7 47.0 -58.3 -54.1 41.9 70.4 110.2 100 101 A L H X S+ 0 0 0 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.921 113.8 48.6 -55.6 -46.0 42.1 68.4 107.0 101 102 A L H >< S+ 0 0 27 -4,-3.0 3,-0.8 2,-0.2 -1,-0.2 0.940 110.9 50.1 -59.9 -47.2 44.4 71.1 105.4 102 103 A N H >< S+ 0 0 124 -4,-2.8 3,-1.8 1,-0.3 -2,-0.2 0.916 107.9 53.7 -56.8 -45.8 46.7 71.2 108.5 103 104 A K H 3< S+ 0 0 98 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.722 111.4 45.8 -63.7 -22.1 47.0 67.4 108.5 104 105 A L T << S+ 0 0 0 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.171 76.5 142.2-102.9 19.2 48.1 67.5 104.9 105 106 A G S < S+ 0 0 51 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.675 82.9 2.0 -32.1 -51.7 50.6 70.4 105.5 106 107 A N S S+ 0 0 159 -3,-0.2 -1,-0.2 -4,-0.1 -2,-0.1 0.676 92.7 133.0-113.0 -22.5 53.4 69.4 103.2 107 108 A T - 0 0 52 -4,-0.1 3,-0.1 1,-0.1 -3,-0.0 0.130 35.4-166.5 -36.8 132.1 52.1 66.1 101.6 108 109 A T S S+ 0 0 138 1,-0.2 2,-1.2 -34,-0.0 -1,-0.1 0.704 74.5 70.6 -99.5 -25.7 52.5 65.9 97.8 109 110 A D + 0 0 51 1,-0.1 -35,-0.5 2,-0.1 -1,-0.2 -0.782 58.7 164.6 -89.9 92.8 50.2 63.0 97.0 110 111 A R + 0 0 42 -2,-1.2 28,-2.2 -37,-0.1 -1,-0.1 0.128 13.9 148.9-100.6 20.6 46.9 64.8 97.6 111 112 A R E + E 0 137A 44 26,-0.2 -38,-1.6 -39,-0.1 -37,-0.5 -0.251 17.0 162.6 -56.4 137.8 44.6 62.3 95.9 112 113 A A E -CE 72 136A 8 24,-2.5 24,-2.2 -40,-0.2 2,-0.4 -0.938 24.7-144.4-150.5 170.7 41.2 62.0 97.5 113 114 A Q E -CE 71 135A 61 -42,-1.8 -42,-2.6 -2,-0.3 2,-0.5 -0.999 9.9-137.8-144.5 138.4 37.8 60.7 96.6 114 115 A F E -CE 70 134A 10 20,-2.9 20,-1.9 -2,-0.4 2,-0.4 -0.863 24.9-163.5 -96.5 135.4 34.2 61.9 97.4 115 116 A V E -CE 69 133A 5 -46,-2.9 -46,-2.0 -2,-0.5 2,-0.4 -0.954 10.4-176.8-124.1 135.3 31.8 59.1 98.3 116 117 A C E -CE 68 132A 0 16,-3.0 16,-3.4 -2,-0.4 2,-0.5 -0.974 4.7-172.4-133.8 122.6 28.0 59.1 98.3 117 118 A V E -CE 67 131A 5 -50,-1.8 -50,-2.2 -2,-0.4 2,-0.5 -0.966 7.2-166.5-111.7 122.7 25.7 56.3 99.4 118 119 A I E -CE 66 130A 0 12,-3.0 12,-2.6 -2,-0.5 2,-0.4 -0.910 3.9-165.7-103.7 127.0 22.0 56.8 98.9 119 120 A S E -CE 65 129A 0 -54,-2.0 -54,-2.2 -2,-0.5 2,-0.5 -0.960 5.0-155.8-114.2 137.3 19.6 54.4 100.6 120 121 A M E +CE 64 128A 13 8,-3.5 8,-2.4 -2,-0.4 2,-0.3 -0.909 17.7 175.0-107.4 131.9 15.9 54.0 99.7 121 122 A S E +C 63 0A 2 -58,-2.5 -58,-3.0 -2,-0.5 5,-0.1 -0.970 5.6 151.5-137.6 153.7 13.4 52.7 102.3 122 123 A G E > - 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G 0 161A 0 5,-4.0 3,-2.3 -2,-0.3 5,-1.4 -0.885 3.4-163.5-110.3 101.5 38.6 68.2 90.1 157 158 A P G >45S+ 0 0 31 0, 0.0 3,-1.0 0, 0.0 -1,-0.2 0.857 87.7 63.2 -52.1 -47.1 41.4 67.7 87.6 158 159 A K G 345S+ 0 0 70 1,-0.3 173,-0.1 2,-0.1 -22,-0.0 0.702 118.8 27.1 -39.9 -33.4 38.9 66.8 84.8 159 160 A L G <45S- 0 0 53 -3,-2.3 -1,-0.3 2,-0.3 3,-0.1 0.467 98.6-129.7-116.4 -5.5 37.5 70.3 85.2 160 161 A D T <<5S+ 0 0 102 -3,-1.0 2,-0.3 -4,-1.0 -2,-0.1 0.873 78.8 96.2 46.6 42.7 40.6 72.2 86.4 161 162 A K E > -G 155 0A 1 -7,-0.3 3,-1.7 -2,-0.3 4,-0.8 -0.613 39.1-108.1 -83.3 158.9 37.3 72.8 92.8 163 164 A M G >4 S+ 0 0 1 -9,-2.5 3,-1.1 -12,-0.5 -12,-0.1 0.888 121.1 55.5 -52.2 -40.8 33.8 71.5 93.5 164 165 A A G 34 S+ 0 0 1 -13,-1.7 -18,-2.0 1,-0.3 -19,-0.9 0.658 99.9 60.0 -71.1 -13.6 33.0 74.9 95.0 165 166 A Q G <4 S+ 0 0 78 -3,-1.7 -1,-0.3 -14,-0.3 -2,-0.2 0.729 88.6 91.4 -82.8 -20.2 34.0 76.7 91.9 166 167 A L S << S- 0 0 4 -3,-1.1 -20,-0.1 -4,-0.8 -19,-0.0 -0.447 83.6-112.1 -77.3 146.2 31.4 74.9 89.8 167 168 A S > - 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0 0 20 -2,-2.5 21,-0.5 58,-0.1 22,-0.4 -0.992 65.8-149.2-149.5 153.4 28.0 41.5 69.5 203 9 B N + 0 0 134 -2,-0.3 2,-0.8 20,-0.1 3,-0.1 0.244 69.3 110.2-101.0 10.1 30.4 38.9 68.1 204 10 B N > - 0 0 83 1,-0.2 4,-2.2 2,-0.0 3,-0.3 -0.763 51.9-164.4 -94.5 105.4 32.7 39.1 71.2 205 11 B Q H > S+ 0 0 111 -2,-0.8 4,-2.3 1,-0.2 5,-0.2 0.766 90.3 61.9 -61.0 -24.7 32.5 35.9 73.3 206 12 B G H > S+ 0 0 36 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.979 107.1 41.9 -58.9 -57.4 34.1 37.9 76.1 207 13 B K H > S+ 0 0 46 -3,-0.3 4,-2.0 1,-0.2 -2,-0.2 0.882 113.9 52.6 -57.3 -44.8 31.2 40.3 76.3 208 14 B I H X S+ 0 0 7 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.934 110.3 46.3 -62.2 -47.6 28.6 37.6 75.9 209 15 B N H >X S+ 0 0 67 -4,-2.3 3,-0.8 1,-0.2 4,-0.7 0.898 108.5 57.0 -62.8 -38.7 30.1 35.5 78.7 210 16 B D H >X S+ 0 0 76 -4,-2.3 3,-1.1 1,-0.2 4,-0.9 0.919 106.0 51.7 -52.3 -44.1 30.3 38.6 80.9 211 17 B F H 3X S+ 0 0 1 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.684 94.9 69.7 -70.7 -19.6 26.5 39.0 80.3 212 18 B K H << S+ 0 0 99 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.751 100.2 49.4 -69.6 -23.5 25.8 35.4 81.4 213 19 B V H << S+ 0 0 105 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.819 112.8 44.2 -83.8 -32.0 26.7 36.4 84.9 214 20 B I H < S+ 0 0 20 -4,-0.9 -2,-0.2 1,-0.3 3,-0.2 0.690 123.0 39.8 -89.5 -16.4 24.5 39.5 84.9 215 21 B F < + 0 0 4 -4,-1.8 3,-0.4 -5,-0.2 -1,-0.3 -0.547 68.7 137.8-120.8 68.0 21.7 37.5 83.3 216 22 B P S S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.694 75.7 57.2 -83.8 -16.7 22.0 34.2 85.1 217 23 B D S S+ 0 0 121 -3,-0.2 2,-0.2 -4,-0.1 -2,-0.1 0.589 108.9 64.7 -76.7 -14.1 18.3 34.1 85.3 218 24 B Y S S- 0 0 76 -3,-0.4 2,-0.7 -6,-0.2 -21,-0.2 -0.661 85.8-115.8-112.6 162.2 18.3 34.3 81.5 219 25 B H E -h 197 0B 86 -23,-5.6 -21,-2.5 -2,-0.2 2,-0.6 -0.897 37.1-151.7 -89.6 111.9 19.4 32.4 78.5 220 26 B V E -h 198 0B 9 -2,-0.7 2,-0.4 -23,-0.2 -21,-0.2 -0.799 16.0-173.2 -95.9 119.4 22.1 34.7 77.0 221 27 B I E -h 199 0B 7 -23,-2.4 -21,-2.2 -2,-0.6 2,-0.2 -0.923 22.6-128.1-120.9 128.5 22.4 34.3 73.2 222 28 B G E > -h 200 0B 2 -2,-0.4 3,-2.2 -23,-0.2 4,-0.4 -0.543 26.5-121.9 -72.4 142.1 25.0 35.8 70.9 223 29 B I G >> S+ 0 0 0 -23,-2.3 4,-3.1 -21,-0.5 3,-2.1 0.805 107.8 68.6 -54.9 -34.1 23.3 37.6 67.9 224 30 B S G 34 S+ 0 0 62 -22,-0.4 -1,-0.3 1,-0.3 -21,-0.1 0.679 90.3 64.5 -62.9 -17.9 25.2 35.4 65.4 225 31 B E G <4 S+ 0 0 121 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.752 117.6 24.6 -72.7 -25.3 23.0 32.6 66.6 226 32 B L T <4 S+ 0 0 60 -3,-2.1 -2,-0.2 -4,-0.4 -3,-0.1 0.756 138.2 23.6-110.0 -39.5 19.9 34.4 65.3 227 33 B I >< + 0 0 41 -4,-3.1 3,-2.3 1,-0.1 -1,-0.2 -0.741 64.1 179.4-130.7 84.5 21.2 36.7 62.5 228 34 B P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.755 86.2 46.2 -56.3 -27.7 24.5 35.2 61.2 229 35 B D T 3 S+ 0 0 146 -3,-0.1 -5,-0.1 2,-0.1 -2,-0.0 0.075 79.7 159.6-106.8 22.3 24.8 38.0 58.7 230 36 B F < + 0 0 46 -3,-2.3 2,-0.3 -7,-0.1 -6,-0.0 -0.185 7.3 162.2 -46.7 128.1 23.9 40.8 61.2 231 37 B D - 0 0 138 15,-0.0 2,-0.5 2,-0.0 -2,-0.1 -0.862 15.2-174.2-160.5 110.6 25.2 44.1 59.8 232 38 B V - 0 0 29 -2,-0.3 2,-0.7 2,-0.0 14,-0.1 -0.960 26.5-128.1-118.1 128.6 24.1 47.5 60.9 233 39 B E - 0 0 149 -2,-0.5 2,-2.2 1,-0.1 3,-0.0 -0.647 19.5-141.1 -76.1 114.3 25.2 50.6 59.2 234 40 B E + 0 0 54 -2,-0.7 8,-0.1 1,-0.2 -1,-0.1 -0.501 41.1 155.6 -79.8 76.6 26.5 52.8 62.1 235 41 B T + 0 0 102 -2,-2.2 -1,-0.2 6,-0.1 7,-0.1 0.252 35.4 111.3 -87.8 11.1 25.1 56.1 60.7 236 42 B G - 0 0 11 2,-0.1 3,-0.1 1,-0.1 -2,-0.0 -0.242 63.3-141.1 -84.6 174.7 25.0 57.8 64.1 237 43 B S S S+ 0 0 88 -2,-0.0 39,-0.3 1,-0.0 2,-0.3 0.616 81.0 37.7-108.6 -21.6 27.0 60.7 65.4 238 44 B T S > S- 0 0 63 37,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.799 86.6-106.0-128.0 170.2 27.6 59.5 69.0 239 45 B F H > S+ 0 0 9 -2,-0.3 4,-1.6 1,-0.2 5,-0.2 0.865 120.7 55.9 -62.8 -34.4 28.2 56.2 70.8 240 46 B E H > S+ 0 0 88 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.917 106.1 46.9 -66.3 -46.0 24.6 56.4 72.0 241 47 B E H > S+ 0 0 85 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.914 114.3 48.3 -63.3 -41.0 23.1 56.7 68.5 242 48 B N H X S+ 0 0 2 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.789 110.2 51.0 -71.8 -27.4 25.2 53.8 67.2 243 49 B A H X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.2 5,-0.2 0.911 110.7 49.8 -73.3 -40.3 24.4 51.6 70.2 244 50 B I H X S+ 0 0 37 -4,-2.2 4,-2.5 1,-0.2 5,-0.3 0.879 106.5 54.2 -66.7 -42.2 20.7 52.3 69.7 245 51 B L H X S+ 0 0 57 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.929 110.9 47.5 -56.6 -44.6 20.8 51.4 66.0 246 52 B K H X S+ 0 0 42 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.926 115.9 41.3 -66.1 -45.5 22.4 48.1 66.8 247 53 B S H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.848 117.0 48.6 -75.1 -31.4 20.0 47.0 69.5 248 54 B E H X S+ 0 0 55 -4,-2.5 4,-2.4 -5,-0.2 5,-0.3 0.859 107.6 54.0 -75.7 -35.0 16.9 48.3 67.7 249 55 B A H X S+ 0 0 41 -4,-2.1 4,-1.5 -5,-0.3 -2,-0.2 0.955 115.1 40.6 -63.0 -46.2 17.7 46.6 64.4 250 56 B A H X S+ 0 0 0 -4,-1.7 4,-1.8 -5,-0.2 6,-0.2 0.953 116.7 49.1 -66.1 -46.6 18.1 43.3 66.2 251 57 B A H X>S+ 0 0 8 -4,-2.3 4,-1.9 1,-0.2 5,-0.5 0.842 112.4 46.1 -66.2 -36.6 15.0 43.8 68.5 252 58 B K H <5S+ 0 0 162 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.817 116.1 45.2 -76.4 -29.6 12.6 44.9 65.7 253 59 B A H <5S+ 0 0 75 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.769 125.3 32.5 -78.9 -24.2 13.7 42.1 63.4 254 60 B L H <5S- 0 0 40 -4,-1.8 -2,-0.2 2,-0.2 -3,-0.2 0.611 89.6-132.8-111.0 -16.3 13.5 39.4 66.2 255 61 B N T <5S+ 0 0 127 -4,-1.9 2,-0.3 1,-0.3 -3,-0.1 0.883 71.8 114.3 57.4 36.5 10.8 40.5 68.6 256 62 B K S > - 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0 0 28 -3,-0.9 3,-1.1 1,-0.1 -1,-0.3 -0.776 64.6 -77.8 148.2 166.6 42.8 53.3 59.0 284 90 B E T 3 S+ 0 0 153 1,-0.3 -1,-0.1 -2,-0.2 -3,-0.1 0.660 113.2 68.0 -72.1 -21.3 40.6 50.4 58.1 285 91 B N T 3 S- 0 0 121 -3,-0.1 -1,-0.3 -5,-0.1 -5,-0.1 0.193 99.7-136.2 -83.0 17.9 42.8 47.5 59.2 286 92 B K < + 0 0 143 -3,-1.1 2,-0.7 1,-0.2 -2,-0.1 0.756 31.8 178.9 25.8 70.6 42.3 48.8 62.7 287 93 B S > - 0 0 37 -4,-0.2 4,-3.2 1,-0.2 -5,-0.2 -0.871 21.2-154.1 -99.3 114.0 45.8 48.7 64.2 288 94 B D H > S+ 0 0 68 -2,-0.7 4,-4.2 1,-0.2 5,-0.2 0.910 96.6 50.1 -51.4 -49.8 45.8 49.9 67.8 289 95 B E H > S+ 0 0 90 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.883 111.9 49.2 -58.8 -38.6 49.5 50.9 67.6 290 96 B A H > S+ 0 0 38 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.930 113.3 46.8 -65.8 -45.5 48.7 52.8 64.4 291 97 B N H X S+ 0 0 3 -4,-3.2 4,-2.5 2,-0.2 -2,-0.2 0.956 112.8 49.5 -56.2 -52.7 45.7 54.4 66.1 292 98 B I H X S+ 0 0 4 -4,-4.2 4,-2.8 1,-0.2 5,-0.2 0.893 111.5 49.2 -52.7 -44.4 48.0 55.2 69.1 293 99 B E H X S+ 0 0 104 -4,-2.7 4,-1.7 -5,-0.2 -1,-0.2 0.862 110.2 49.7 -70.1 -35.5 50.6 56.7 66.9 294 100 B K H X S+ 0 0 86 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.915 113.9 46.6 -67.6 -41.2 48.1 58.9 65.0 295 101 B L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.951 112.4 48.0 -64.2 -50.2 46.7 60.2 68.3 296 102 B L H X S+ 0 0 22 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.869 114.5 48.0 -60.2 -35.8 50.1 60.9 69.9 297 103 B N H < S+ 0 0 124 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.844 111.7 47.0 -76.3 -35.7 51.2 62.7 66.8 298 104 B K H < S+ 0 0 118 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.823 121.9 38.0 -74.0 -30.6 48.1 64.9 66.4 299 105 B L H >< S+ 0 0 5 -4,-2.2 3,-1.6 -5,-0.2 2,-0.5 0.967 86.8 131.9 -79.6 -66.2 48.2 65.8 70.1 300 106 B G T 3< S+ 0 0 40 -4,-2.5 -1,-0.1 -5,-0.3 -2,-0.1 -0.360 73.5 15.1 67.4-107.7 51.9 66.1 70.3 301 107 B N T 3 S+ 0 0 168 -2,-0.5 -1,-0.3 -4,-0.2 -2,-0.1 0.659 92.5 126.4 -77.9 -19.4 53.1 69.2 72.1 302 108 B T < - 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