==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN/ANTIBIOTIC 18-NOV-11 3UPN . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.DAVIES,A.FEDOROVICH . 871 5 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 564 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 16.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 231 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 2 4 2 0 4 1 7 0 2 6 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 0 0 PARALLEL BRIDGES PER LADDER . 4 2 10 4 0 4 4 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 . 10 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 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 44 A L > 0 0 107 0, 0.0 4,-1.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -33.9 -2.8 -15.6 -3.0 2 45 A L T 4 + 0 0 92 1,-0.2 28,-0.4 2,-0.2 4,-0.2 0.896 360.0 39.9 -54.9 -48.7 -5.5 -15.2 -5.7 3 46 A D T >4 S+ 0 0 105 1,-0.2 3,-1.2 2,-0.2 4,-0.4 0.863 110.0 56.3 -73.8 -40.6 -3.7 -12.5 -7.7 4 47 A E T 34 S+ 0 0 65 1,-0.3 3,-0.2 2,-0.2 -1,-0.2 0.694 107.7 51.9 -67.4 -16.6 -0.2 -13.9 -7.4 5 48 A Y T 3< S+ 0 0 9 -4,-1.1 26,-2.2 -3,-0.2 -1,-0.3 0.530 97.0 67.8 -91.8 -7.6 -1.5 -17.1 -9.0 6 49 A S S < S+ 0 0 47 -3,-1.2 2,-0.4 -4,-0.2 -2,-0.2 0.540 93.8 67.8 -84.3 -10.1 -3.1 -15.1 -11.8 7 50 A R S S- 0 0 69 -4,-0.4 2,-0.8 -3,-0.2 80,-0.2 -0.944 96.6-108.4-112.4 135.2 0.4 -14.3 -13.2 8 51 A Q B -a 87 0A 35 78,-1.3 80,-2.7 -2,-0.4 -3,-0.1 -0.471 30.8-138.7 -69.5 102.8 2.7 -17.0 -14.6 9 52 A R - 0 0 10 -2,-0.8 13,-0.5 78,-0.2 57,-0.2 -0.230 28.2-111.6 -52.7 143.4 5.5 -17.6 -12.2 10 53 A G - 0 0 1 55,-2.6 2,-0.3 79,-0.2 80,-0.2 -0.092 33.4 -86.7 -77.5-178.2 8.9 -18.1 -14.0 11 54 A Q - 0 0 45 77,-0.2 80,-2.8 10,-0.1 2,-0.5 -0.653 14.6-147.8 -98.1 142.4 11.1 -21.2 -14.4 12 55 A I E -Bc 20 91B 0 8,-2.0 7,-3.0 -2,-0.3 8,-1.6 -0.944 36.6-170.7 -99.2 123.0 13.9 -22.8 -12.4 13 56 A T E -Bc 18 92B 12 78,-3.0 80,-2.8 -2,-0.5 2,-0.3 -0.814 27.0-171.8-121.8 157.3 16.3 -24.4 -14.9 14 57 A A E > S-B 17 0B 0 3,-2.6 3,-1.4 -2,-0.3 80,-0.1 -0.913 81.3 -15.1-145.7 118.9 19.3 -26.7 -15.2 15 58 A G T 3 S- 0 0 61 78,-0.5 3,-0.1 -2,-0.3 79,-0.1 0.858 127.2 -54.4 59.9 39.6 21.2 -27.2 -18.4 16 59 A G T 3 S+ 0 0 78 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.630 117.3 117.2 65.7 14.4 18.4 -25.7 -20.5 17 60 A Q E < -B 14 0B 116 -3,-1.4 -3,-2.6 0, 0.0 2,-0.4 -0.866 69.2-111.2-111.8 149.0 16.0 -28.2 -18.8 18 61 A L E +B 13 0B 66 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.643 34.7 167.2 -85.3 131.0 13.0 -27.3 -16.6 19 62 A L E S+ 0 0 6 -7,-3.0 18,-0.3 1,-0.4 2,-0.3 0.620 78.4 10.4-106.1 -30.8 13.1 -28.2 -12.9 20 63 A A E S+B 12 0B 0 -8,-1.6 -8,-2.0 15,-0.2 -1,-0.4 -0.963 71.4 150.7-150.6 137.2 10.1 -26.0 -12.0 21 64 A Y E -F 34 0C 71 13,-2.1 13,-3.6 -2,-0.3 2,-0.4 -0.950 34.9-114.4-156.2 171.6 7.5 -24.2 -14.1 22 65 A S E -F 33 0C 6 -13,-0.5 2,-0.4 -2,-0.3 11,-0.2 -0.922 18.5-153.4-121.8 140.0 3.8 -23.0 -14.0 23 66 A V E -F 32 0C 58 9,-2.5 9,-2.5 -2,-0.4 2,-0.4 -0.929 21.1-120.5-115.9 136.4 0.9 -24.2 -16.1 24 67 A A E +F 31 0C 50 -2,-0.4 7,-0.2 7,-0.2 2,-0.2 -0.629 44.8 169.5 -71.5 122.6 -2.2 -22.1 -17.0 25 68 A T - 0 0 46 5,-2.4 -1,-0.0 -2,-0.4 6,-0.0 -0.676 50.1-105.9-127.0-179.9 -5.4 -24.0 -15.6 26 69 A D S S+ 0 0 169 -2,-0.2 4,-0.1 3,-0.0 5,-0.1 0.173 77.8 126.2 -89.9 12.7 -9.1 -23.5 -15.1 27 70 A G S S- 0 0 27 3,-0.5 -2,-0.1 2,-0.3 5,-0.0 -0.359 77.8-117.3 -71.9 152.7 -8.5 -23.2 -11.3 28 71 A R S S+ 0 0 192 1,-0.2 2,-0.7 2,-0.1 -1,-0.1 0.903 122.3 51.3 -47.5 -47.9 -9.6 -20.3 -9.1 29 72 A F S S- 0 0 22 1,-0.2 -2,-0.3 -25,-0.0 -1,-0.2 -0.893 94.0-153.9 -88.7 114.8 -5.9 -19.9 -8.7 30 73 A R + 0 0 104 -2,-0.7 -5,-2.4 -28,-0.4 -3,-0.5 0.905 66.9 59.8 -64.5 -47.8 -5.0 -19.9 -12.4 31 74 A F E -F 24 0C 6 -26,-2.2 2,-0.5 -7,-0.2 -7,-0.2 -0.700 62.5-161.8 -93.9 127.0 -1.4 -21.2 -12.4 32 75 A L E -F 23 0C 52 -9,-2.5 -9,-2.5 -2,-0.4 2,-0.4 -0.918 22.0-126.2-103.1 132.1 -0.4 -24.6 -11.0 33 76 A R E -F 22 0C 1 -2,-0.5 2,-0.4 111,-0.4 -11,-0.2 -0.649 28.0-163.9 -76.2 129.3 3.3 -25.1 -10.1 34 77 A V E -F 21 0C 29 -13,-3.6 -13,-2.1 -2,-0.4 107,-0.0 -0.957 15.3-168.1-121.9 136.0 4.8 -28.3 -11.8 35 78 A Y - 0 0 3 -2,-0.4 106,-0.2 -15,-0.2 -15,-0.2 -0.946 5.5-168.3-122.8 100.6 8.0 -30.1 -11.0 36 79 A P S S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -17,-0.1 0.731 87.3 27.5 -72.0 -23.3 8.8 -32.6 -13.8 37 80 A N S > S+ 0 0 59 -18,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.625 84.6 172.2-129.3 72.1 11.6 -34.6 -12.0 38 81 A P H > + 0 0 27 0, 0.0 4,-0.9 0, 0.0 100,-0.2 0.824 64.8 36.3 -64.0 -53.9 10.3 -34.0 -8.4 39 82 A E H 4 S+ 0 0 90 1,-0.2 3,-0.3 2,-0.2 99,-0.3 0.880 115.4 55.5 -67.3 -41.7 12.4 -36.1 -6.0 40 83 A V H 4 S+ 0 0 3 1,-0.2 94,-0.2 2,-0.1 -1,-0.2 0.921 119.4 29.6 -57.4 -48.2 15.6 -35.7 -7.8 41 84 A Y H >X S+ 0 0 11 -4,-1.9 4,-2.8 1,-0.2 3,-1.6 0.391 86.2 105.0 -98.4 1.4 15.6 -31.8 -7.8 42 85 A A H 3X S+ 0 0 3 -4,-0.9 4,-1.3 -3,-0.3 -1,-0.2 0.782 78.0 57.0 -54.9 -34.6 13.7 -31.1 -4.6 43 86 A P H 34 S+ 0 0 8 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.783 117.3 36.9 -63.6 -24.5 16.9 -30.1 -2.7 44 87 A V H <4 S+ 0 0 0 -3,-1.6 13,-1.6 88,-0.1 -2,-0.2 0.905 127.1 30.9 -91.0 -54.7 17.4 -27.5 -5.5 45 88 A T H < S- 0 0 1 -4,-2.8 13,-1.9 11,-0.2 10,-0.2 0.871 83.0-168.9 -72.8 -37.6 13.8 -26.3 -6.3 46 89 A G < - 0 0 1 -4,-1.3 2,-0.3 -5,-0.4 -1,-0.1 -0.396 37.4 -63.6 64.0-159.8 12.1 -26.7 -2.9 47 90 A F - 0 0 5 -2,-0.1 8,-1.6 5,-0.1 2,-0.4 -0.850 29.5-152.3-121.2 161.3 8.4 -26.3 -3.0 48 91 A Y E +G 54 0D 16 -2,-0.3 2,-0.4 92,-0.3 6,-0.2 -0.936 30.8 174.7-131.9 104.9 5.9 -23.6 -3.8 49 92 A S E > -G 53 0D 2 4,-3.4 4,-1.5 -2,-0.4 95,-0.2 -0.944 39.5-145.8-127.7 135.7 2.7 -24.1 -1.8 50 93 A L T 4 S+ 0 0 21 93,-0.4 -1,-0.1 -2,-0.4 94,-0.1 0.865 107.4 31.5 -56.3 -42.1 -0.6 -22.2 -1.3 51 94 A R T 4 S+ 0 0 144 92,-0.3 -1,-0.2 1,-0.1 93,-0.1 0.818 131.1 30.3 -90.7 -33.5 -0.9 -23.4 2.3 52 95 A Y T 4 S- 0 0 51 1,-0.3 -2,-0.2 91,-0.3 -1,-0.1 0.253 92.8-139.6-118.2 10.9 2.8 -23.8 3.3 53 96 A S E < -G 49 0D 65 -4,-1.5 -4,-3.4 -5,-0.1 -1,-0.3 -0.370 41.2 -45.9 69.0-139.1 4.6 -21.1 1.3 54 97 A S E -G 48 0D 11 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.850 39.7-170.8-134.5 161.4 8.0 -21.8 -0.2 55 98 A T >> + 0 0 48 -8,-1.6 4,-1.2 -2,-0.3 3,-1.0 -0.875 57.2 1.9-139.7 172.9 11.5 -23.3 0.5 56 99 A A H >> S- 0 0 26 -2,-0.3 4,-2.9 1,-0.2 3,-0.5 -0.099 128.4 -10.0 49.1-136.2 14.9 -23.5 -1.3 57 100 A L H 3> S+ 0 0 0 -13,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.752 132.5 62.6 -67.9 -26.8 15.1 -21.7 -4.6 58 101 A E H <4 S+ 0 0 0 -13,-1.9 -1,-0.2 -3,-1.0 -2,-0.2 0.897 116.2 34.2 -57.3 -39.9 11.3 -21.0 -4.8 59 102 A R H X< S+ 0 0 143 -4,-1.2 3,-1.0 -3,-0.5 -2,-0.2 0.897 118.7 49.8 -81.7 -46.6 11.8 -19.0 -1.6 60 103 A A H 3< S+ 0 0 41 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.892 123.0 31.0 -59.4 -43.9 15.3 -17.6 -2.3 61 104 A E T 3X S+ 0 0 27 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 -0.048 81.2 125.9-111.3 29.5 14.6 -16.3 -5.8 62 105 A D H <> + 0 0 45 -3,-1.0 4,-3.0 1,-0.2 5,-0.3 0.887 69.3 55.4 -56.6 -45.9 10.9 -15.6 -5.1 63 106 A P H >>S+ 0 0 48 0, 0.0 6,-2.1 0, 0.0 4,-1.1 0.891 113.8 42.0 -56.5 -41.2 11.1 -11.9 -6.3 64 107 A I H 45S+ 0 0 0 -3,-0.2 25,-3.3 4,-0.2 3,-0.3 0.953 116.3 47.0 -67.7 -51.7 12.5 -13.0 -9.7 65 108 A L H <5S+ 0 0 0 -4,-2.7 -55,-2.6 1,-0.2 23,-0.3 0.863 117.6 42.2 -64.5 -37.1 10.2 -16.0 -10.1 66 109 A N H <5S- 0 0 26 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.666 110.5-120.3 -85.2 -14.3 7.0 -14.0 -9.2 67 110 A G T <5S+ 0 0 11 -4,-1.1 -3,-0.2 -5,-0.3 9,-0.1 0.462 83.4 111.3 97.0 3.7 8.1 -10.9 -11.2 68 111 A S < + 0 0 67 -5,-0.9 -4,-0.2 -6,-0.3 5,-0.1 0.589 40.4 122.5 -87.3 -14.9 8.2 -8.4 -8.4 69 112 A D S > S- 0 0 22 -6,-2.1 3,-2.6 -7,-0.1 4,-0.3 -0.204 70.2-125.8 -51.3 136.0 12.0 -8.0 -8.4 70 113 A R G > S+ 0 0 231 1,-0.3 3,-2.1 2,-0.2 4,-0.3 0.876 110.0 62.0 -54.6 -41.7 13.0 -4.3 -8.9 71 114 A R G 3 S+ 0 0 127 1,-0.3 -1,-0.3 2,-0.1 4,-0.1 0.553 104.4 50.1 -61.3 -10.5 15.2 -5.3 -11.8 72 115 A L G <> S+ 0 0 8 -3,-2.6 4,-1.7 1,-0.1 3,-0.5 0.368 77.0 103.6-107.2 1.2 12.0 -6.5 -13.6 73 116 A F H <> S+ 0 0 113 -3,-2.1 4,-1.8 -4,-0.3 -2,-0.1 0.826 78.3 53.1 -57.9 -36.6 9.9 -3.4 -13.1 74 117 A G H > S+ 0 0 48 -4,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.870 107.0 50.8 -66.9 -40.8 10.3 -2.2 -16.7 75 118 A R H > S+ 0 0 79 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.865 109.1 52.0 -62.0 -41.0 9.1 -5.5 -18.2 76 119 A R H X S+ 0 0 89 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.883 112.5 45.7 -64.4 -43.1 6.0 -5.4 -16.0 77 120 A L H X S+ 0 0 98 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.957 113.4 48.4 -61.9 -53.9 5.2 -1.9 -17.2 78 121 A A H X S+ 0 0 36 -4,-2.8 4,-2.3 1,-0.2 6,-0.2 0.874 111.9 49.9 -57.1 -42.8 5.8 -2.6 -20.9 79 122 A D H X>S+ 0 0 8 -4,-2.4 4,-1.9 2,-0.2 5,-0.9 0.901 112.1 46.3 -61.0 -47.3 3.7 -5.8 -20.7 80 123 A F H <5S+ 0 0 188 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.893 114.1 49.0 -65.5 -41.6 0.7 -4.1 -19.1 81 124 A F H <5S+ 0 0 189 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.895 117.4 40.9 -62.7 -43.1 1.0 -1.2 -21.5 82 125 A T H <5S- 0 0 94 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.696 111.4-116.9 -81.7 -19.2 1.1 -3.5 -24.5 83 126 A G T <5 + 0 0 66 -4,-1.9 -3,-0.2 1,-0.3 -4,-0.1 0.301 60.8 149.3 99.8 -8.8 -1.6 -6.0 -23.2 84 127 A R < - 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0 0 4 229,-0.4 -80,-0.2 -82,-0.2 36,-0.2 -0.364 55.4-144.5 -63.0 130.4 23.3 -28.0 -11.7 96 139 A N >> - 0 0 43 34,-2.8 4,-2.4 1,-0.1 3,-1.0 -0.896 8.4-148.6 -93.7 111.2 24.3 -30.4 -14.4 97 140 A P H 3> S+ 0 0 14 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.842 94.7 55.6 -51.2 -40.7 21.3 -32.7 -15.0 98 141 A R H 3> S+ 0 0 123 1,-0.2 4,-1.5 2,-0.2 337,-0.1 0.862 113.3 41.1 -56.9 -39.4 23.5 -35.7 -16.0 99 142 A I H <> S+ 0 0 2 -3,-1.0 4,-2.4 31,-0.2 -1,-0.2 0.860 114.6 50.3 -80.6 -40.1 25.5 -35.5 -12.7 100 143 A Q H X S+ 0 0 0 -4,-2.4 4,-2.5 30,-0.3 -2,-0.2 0.944 113.1 47.1 -60.9 -49.2 22.4 -34.8 -10.5 101 144 A Q H X S+ 0 0 55 -4,-2.7 4,-2.8 -5,-0.2 -2,-0.2 0.871 112.2 50.2 -62.0 -37.7 20.6 -37.8 -12.1 102 145 A A H X S+ 0 0 20 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.890 110.8 49.3 -69.2 -40.0 23.7 -40.0 -11.6 103 146 A G H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.942 114.9 44.5 -59.3 -51.6 24.0 -39.0 -8.0 104 147 A W H X S+ 0 0 22 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.940 114.7 47.6 -55.2 -54.9 20.3 -39.7 -7.3 105 148 A D H X S+ 0 0 60 -4,-2.8 4,-1.2 1,-0.2 3,-0.2 0.918 111.6 50.4 -57.6 -47.4 20.3 -43.1 -9.2 106 149 A A H X S+ 0 0 15 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.856 111.0 50.1 -58.9 -38.0 23.5 -44.2 -7.5 107 150 A M H < S+ 0 0 0 -4,-1.8 8,-3.7 1,-0.2 4,-0.3 0.815 108.0 52.7 -69.3 -30.8 21.8 -43.3 -4.1 108 151 A Q H < S+ 0 0 46 -4,-1.9 -2,-0.2 6,-0.3 -1,-0.2 0.717 123.9 26.6 -79.5 -17.2 18.6 -45.3 -5.0 109 152 A Q H >< S+ 0 0 141 -4,-1.2 3,-0.8 -3,-0.2 -2,-0.2 0.469 98.7 86.2-117.3 -8.0 20.6 -48.5 -5.8 110 153 A G T 3< S+ 0 0 23 -4,-1.4 -3,-0.1 1,-0.3 -2,-0.1 0.520 86.9 49.9 -84.2 -6.6 23.8 -48.3 -3.8 111 154 A a T 3 S- 0 0 10 2,-2.0 -1,-0.3 -4,-0.3 -4,-0.0 -0.189 126.0 -88.4-119.8 40.6 22.6 -49.8 -0.5 112 155 A Y S < S+ 0 0 46 -3,-0.8 744,-0.6 743,-0.1 745,-0.2 0.867 118.6 7.8 52.3 43.6 21.0 -52.9 -1.9 113 156 A G S S- 0 0 29 -4,-0.1 -2,-2.0 742,-0.1 2,-0.1 -0.807 128.7 -21.7 132.0 177.0 18.0 -50.6 -2.1 114 157 A P - 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0 0 29 -3,-0.8 -3,-0.2 -4,-0.3 2,-0.2 0.870 35.1-176.9 53.2 48.9 43.9 -45.0 7.0 239 282 A b < - 0 0 11 -5,-1.9 4,-0.5 -6,-0.1 -1,-0.2 -0.525 15.1-156.4 -74.5 142.8 45.6 -46.1 10.3 240 283 A N S >> S+ 0 0 35 -2,-0.2 4,-2.4 2,-0.2 3,-0.6 0.916 83.1 53.2 -90.2 -49.2 44.1 -44.5 13.4 241 284 A T H 3> S+ 0 0 0 -38,-0.3 4,-2.4 1,-0.3 -40,-0.2 0.826 105.5 57.1 -59.2 -37.8 46.8 -44.6 16.1 242 285 A A H 3> S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.882 111.9 42.8 -59.5 -39.4 49.3 -43.0 13.8 243 286 A F H <> S+ 0 0 0 -3,-0.6 4,-3.0 -4,-0.5 -2,-0.2 0.805 108.7 55.3 -81.6 -34.8 46.9 -40.0 13.3 244 287 A V H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.938 115.4 42.7 -52.4 -49.0 46.0 -39.8 17.0 245 288 A Q H X S+ 0 0 56 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.896 114.8 49.2 -67.4 -44.7 49.8 -39.5 17.5 246 289 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.945 112.2 47.7 -58.0 -50.8 50.3 -37.1 14.6 247 290 A G H X S+ 0 0 1 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.794 112.8 46.7 -64.5 -34.4 47.5 -34.8 15.7 248 291 A I H < S+ 0 0 52 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.834 112.4 50.5 -76.8 -35.6 48.6 -34.6 19.4 249 292 A R H < S+ 0 0 134 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.866 111.8 48.9 -64.7 -38.9 52.2 -34.0 18.3 250 293 A T H < S- 0 0 29 -4,-2.2 4,-0.4 -5,-0.2 -2,-0.2 0.822 110.6-140.8 -71.7 -32.8 50.9 -31.2 16.0 251 294 A G X - 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0 0 19 -4,-1.9 4,-1.8 -5,-0.2 3,-0.2 0.088 21.0 -75.8 91.9 161.8 9.0 -81.7 19.6 688 295 B A H > S+ 0 0 22 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.842 121.8 57.7 -67.0 -38.0 12.6 -82.6 20.1 689 296 B D H > S+ 0 0 133 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.908 109.7 44.5 -59.3 -45.0 12.4 -86.3 19.1 690 297 B A H > S+ 0 0 34 -4,-0.4 4,-2.6 -3,-0.2 -1,-0.2 0.872 112.8 49.9 -70.5 -41.4 11.0 -85.4 15.6 691 298 B L H X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.946 112.9 47.2 -62.6 -49.1 13.5 -82.6 14.9 692 299 B R H X S+ 0 0 66 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.946 113.9 49.6 -51.4 -53.4 16.5 -84.9 16.0 693 300 B S H X S+ 0 0 59 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.876 111.5 45.7 -53.7 -50.3 15.0 -87.7 13.7 694 301 B M H X S+ 0 0 18 -4,-2.6 4,-1.0 2,-0.2 -1,-0.2 0.872 113.6 52.3 -62.9 -36.6 14.6 -85.4 10.7 695 302 B A H <>S+ 0 0 0 -4,-2.2 5,-2.6 2,-0.2 3,-0.2 0.897 110.1 46.0 -66.9 -43.3 18.1 -84.0 11.2 696 303 B R H ><5S+ 0 0 126 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.879 108.5 57.8 -66.4 -37.5 19.7 -87.5 11.4 697 304 B A H 3<5S+ 0 0 23 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.788 107.8 47.9 -59.7 -29.6 17.6 -88.4 8.3 698 305 B F T 3<5S- 0 0 4 -4,-1.0 -1,-0.3 -3,-0.2 -2,-0.2 0.389 131.2 -92.8 -93.9 1.6 19.4 -85.4 6.6 699 306 B G T X 5S+ 0 0 21 -3,-1.5 3,-0.8 1,-0.4 15,-0.3 0.374 81.3 130.8 107.7 -2.8 22.9 -86.5 7.8 700 307 B L T 3 S- 0 0 92 1,-0.0 4,-1.7 -33,-0.0 5,-0.1 -0.849 81.0 -81.5-155.0-175.9 14.6 -78.4 27.1 722 329 B S H > S+ 0 0 42 -2,-0.2 4,-2.2 2,-0.2 5,-0.1 0.855 122.7 56.1 -71.6 -35.7 11.8 -76.6 25.2 723 330 B A H > S+ 0 0 11 -78,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.933 109.8 46.4 -56.4 -48.1 13.6 -73.2 25.3 724 331 B A H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.861 110.3 54.3 -61.5 -36.4 16.6 -74.9 23.6 725 332 B L H X S+ 0 0 10 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.847 104.2 54.4 -69.5 -36.1 14.2 -76.5 21.1 726 333 B G H X S+ 0 0 0 -4,-2.2 4,-0.6 2,-0.2 -1,-0.2 0.936 113.3 42.5 -56.6 -48.3 12.8 -73.1 20.2 727 334 B M H ><>S+ 0 0 61 -4,-1.7 5,-2.5 1,-0.2 3,-0.6 0.844 110.9 55.2 -68.7 -37.3 16.4 -71.9 19.5 728 335 B T H ><5S+ 0 0 1 -4,-2.5 3,-2.1 3,-0.2 -1,-0.2 0.872 98.3 63.9 -62.6 -38.6 17.3 -75.1 17.6 729 336 B S H 3<5S+ 0 0 0 -4,-1.8 -108,-0.3 1,-0.3 -1,-0.2 0.713 105.6 43.9 -61.5 -28.2 14.3 -74.7 15.2 730 337 B I T <<5S- 0 0 15 -3,-0.6 -1,-0.3 -4,-0.6 -112,-0.2 0.113 127.4 -99.1-103.0 16.4 15.7 -71.5 13.8 731 338 B G T < 5S+ 0 0 0 -3,-2.1 -117,-1.9 1,-0.2 -3,-0.2 0.764 89.5 101.2 78.9 27.7 19.3 -73.0 13.6 732 339 B Q > < + 0 0 33 -5,-2.5 3,-1.9 -119,-0.1 2,-0.4 -0.185 46.5 60.8-117.5-147.0 20.8 -71.5 16.7 733 340 B K T 3 S- 0 0 92 1,-0.2 -16,-0.1 -2,-0.1 -8,-0.1 -0.475 126.8 -20.8 59.6-113.8 21.5 -73.0 20.2 734 341 B D T 3 S+ 0 0 71 -2,-0.4 -1,-0.2 -18,-0.4 2,-0.1 0.367 97.5 127.4-111.3 4.0 23.9 -75.9 19.6 735 342 B V < + 0 0 4 -3,-1.9 2,-0.3 -19,-0.2 -19,-0.2 -0.435 31.2 171.8 -63.3 130.9 23.2 -76.6 15.9 736 343 B A B +G 715 0U 19 -21,-2.1 -21,-2.1 -124,-0.2 2,-0.3 -0.958 5.6 179.3-146.4 124.2 26.5 -76.7 13.9 737 344 B L B -D 611 0R 0 -126,-3.0 -126,-2.7 -2,-0.3 -23,-0.1 -0.956 25.3-128.9-126.4 147.2 26.9 -77.7 10.3 738 345 B T > - 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