==== 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 TRANSFERASE 15-NOV-11 3UN7 . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.FEDAROVICH,C.DAVIES . 869 5 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35410.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 563 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 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 . 1 0.1 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 . 35 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 232 26.7 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 3 4 0 3 3 0 4 3 2 6 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 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 . 5 1 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 . 9 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 48 A Y 0 0 49 0, 0.0 26,-2.6 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0 -4.4 -0.4 -16.7 -10.0 2 49 A S + 0 0 83 24,-0.2 2,-0.3 23,-0.2 23,-0.0 0.664 360.0 56.4 -77.8 -24.9 -2.3 -14.6 -12.6 3 50 A R S S- 0 0 101 24,-0.1 2,-0.8 78,-0.1 80,-0.1 -0.798 98.5 -93.3-117.5 153.4 0.9 -14.2 -14.7 4 51 A Q B -a 83 0A 54 78,-0.8 80,-3.0 -2,-0.3 -2,-0.1 -0.545 38.3-145.0 -75.3 106.5 3.4 -16.6 -16.2 5 52 A R - 0 0 12 -2,-0.8 13,-0.5 78,-0.2 57,-0.2 -0.357 24.8-111.6 -64.9 145.5 6.2 -17.4 -13.8 6 53 A G - 0 0 0 55,-2.7 2,-0.2 79,-0.2 80,-0.2 -0.110 32.6 -93.4 -79.0-179.4 9.6 -17.9 -15.5 7 54 A Q - 0 0 41 77,-0.2 80,-2.9 10,-0.1 2,-0.5 -0.617 13.0-145.4-101.0 149.6 11.7 -21.1 -15.7 8 55 A I E -Bc 16 87B 0 8,-2.0 7,-3.2 -2,-0.2 8,-1.5 -0.969 35.1-172.3-106.0 125.9 14.5 -22.6 -13.7 9 56 A T E -Bc 14 88B 14 78,-3.1 80,-2.6 -2,-0.5 2,-0.3 -0.798 23.9-172.0-124.0 160.9 16.8 -24.4 -16.1 10 57 A A E > S-B 13 0B 0 3,-2.4 3,-2.7 -2,-0.3 82,-0.1 -0.947 79.8 -13.2-148.7 130.0 19.9 -26.7 -16.2 11 58 A G T 3 S- 0 0 64 80,-0.4 3,-0.1 78,-0.4 81,-0.1 0.788 129.1 -54.5 49.4 32.7 21.9 -27.7 -19.3 12 59 A G T 3 S+ 0 0 75 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.581 116.2 117.2 79.5 9.0 19.0 -26.3 -21.4 13 60 A Q E < -B 10 0B 114 -3,-2.7 -3,-2.4 0, 0.0 2,-0.3 -0.868 69.2-111.4-112.4 147.5 16.4 -28.5 -19.6 14 61 A L E +B 9 0B 68 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.590 33.0 170.1 -81.0 130.3 13.5 -27.3 -17.6 15 62 A L E S+ 0 0 5 -7,-3.2 18,-0.4 1,-0.4 2,-0.3 0.677 77.1 10.5-101.9 -33.9 13.6 -27.9 -13.9 16 63 A A E S+B 8 0B 0 -8,-1.5 -8,-2.0 15,-0.2 -1,-0.4 -0.981 71.5 156.2-148.6 136.5 10.6 -25.8 -13.0 17 64 A Y E -F 30 0C 70 13,-2.0 13,-3.5 -2,-0.3 2,-0.4 -0.957 31.6-122.1-153.9 166.6 8.0 -24.1 -15.2 18 65 A S E -F 29 0C 8 -13,-0.5 2,-0.4 -2,-0.3 11,-0.2 -0.953 18.1-157.6-121.5 139.7 4.4 -22.8 -15.1 19 66 A V E -F 28 0C 62 9,-2.7 9,-2.9 -2,-0.4 2,-0.3 -0.949 24.4-115.5-117.8 136.4 1.5 -23.9 -17.3 20 67 A A E +F 27 0C 43 -2,-0.4 2,-0.2 7,-0.2 7,-0.2 -0.504 48.9 166.4 -65.4 126.7 -1.6 -21.9 -18.1 21 68 A T - 0 0 38 5,-2.2 -1,-0.0 -2,-0.3 6,-0.0 -0.708 52.4-100.4-132.3-177.2 -4.6 -23.7 -16.6 22 69 A D S S+ 0 0 164 -2,-0.2 4,-0.1 3,-0.0 5,-0.1 0.260 77.0 127.7 -88.6 9.1 -8.3 -23.3 -15.7 23 70 A G S S- 0 0 24 3,-0.5 -2,-0.1 2,-0.2 5,-0.0 -0.309 74.7-121.4 -61.4 148.6 -7.4 -22.7 -12.0 24 71 A R S S+ 0 0 223 1,-0.2 2,-0.8 2,-0.1 -1,-0.1 0.941 122.8 52.0 -49.1 -49.5 -8.8 -19.6 -10.3 25 72 A F S S- 0 0 72 1,-0.2 -2,-0.2 117,-0.1 -1,-0.2 -0.863 97.1-155.7 -82.5 111.5 -5.0 -19.1 -9.9 26 73 A R + 0 0 107 -2,-0.8 -5,-2.2 -25,-0.1 2,-0.6 0.867 64.1 68.7 -67.9 -43.7 -4.3 -19.6 -13.6 27 74 A F E -F 20 0C 7 -26,-2.6 2,-0.5 -7,-0.2 -7,-0.2 -0.675 63.2-160.3 -90.9 120.8 -0.7 -20.7 -13.6 28 75 A L E -F 19 0C 56 -9,-2.9 -9,-2.7 -2,-0.6 2,-0.3 -0.870 17.3-131.2 -98.4 131.1 0.2 -24.1 -12.2 29 76 A R E -F 18 0C 1 -2,-0.5 2,-0.4 111,-0.4 -11,-0.2 -0.648 25.1-164.7 -81.3 133.9 3.8 -24.8 -11.3 30 77 A V E -F 17 0C 30 -13,-3.5 -13,-2.0 -2,-0.3 107,-0.0 -0.961 17.1-167.5-126.1 136.4 5.3 -28.0 -12.7 31 78 A Y - 0 0 3 -2,-0.4 106,-0.2 -15,-0.2 -15,-0.2 -0.930 7.1-170.3-122.3 98.4 8.5 -29.9 -11.7 32 79 A P S S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -16,-0.1 0.668 88.0 26.1 -73.7 -18.0 9.1 -32.5 -14.4 33 80 A N S > S+ 0 0 61 -18,-0.4 4,-1.9 1,-0.1 5,-0.2 -0.527 87.0 168.3-131.8 68.6 11.9 -34.4 -12.5 34 81 A P H > + 0 0 27 0, 0.0 4,-1.0 0, 0.0 100,-0.2 0.826 62.3 39.8 -68.3 -49.4 10.7 -33.4 -9.1 35 82 A E H 4 S+ 0 0 86 1,-0.2 3,-0.4 2,-0.2 99,-0.3 0.910 114.6 54.8 -66.0 -41.3 12.5 -35.5 -6.4 36 83 A V H 4 S+ 0 0 3 1,-0.2 94,-0.3 2,-0.1 -1,-0.2 0.916 119.8 29.4 -57.5 -48.7 15.9 -35.3 -8.2 37 84 A Y H >X S+ 0 0 13 -4,-1.9 4,-3.2 1,-0.2 3,-1.7 0.362 86.0 106.4 -99.3 4.0 15.9 -31.5 -8.4 38 85 A A H 3X S+ 0 0 2 -4,-1.0 4,-2.1 -3,-0.4 -1,-0.2 0.876 78.4 56.2 -48.9 -43.2 14.0 -30.6 -5.3 39 86 A P H 34 S+ 0 0 9 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.751 117.8 36.3 -62.0 -22.0 17.2 -29.5 -3.5 40 87 A V H <4 S+ 0 0 0 -3,-1.7 13,-1.6 88,-0.1 -2,-0.2 0.880 128.3 30.0 -93.7 -54.3 17.7 -27.1 -6.4 41 88 A T H < S- 0 0 1 -4,-3.2 13,-1.9 11,-0.2 14,-0.2 0.903 82.2-172.0 -72.6 -40.0 14.2 -25.9 -7.3 42 89 A G < - 0 0 1 -4,-2.1 2,-0.3 -5,-0.4 -1,-0.1 -0.415 37.8 -66.8 63.2-155.7 12.5 -26.1 -3.9 43 90 A F - 0 0 3 -2,-0.1 8,-1.9 5,-0.1 2,-0.4 -0.836 26.6-149.6-125.7 161.7 8.8 -25.5 -4.2 44 91 A Y E +G 50 0D 45 92,-0.3 2,-0.4 -2,-0.3 6,-0.2 -0.944 31.5 177.8-131.9 112.8 6.4 -22.8 -5.0 45 92 A S E > -G 49 0D 7 4,-3.2 4,-1.4 -2,-0.4 95,-0.2 -0.931 37.6-140.1-127.7 136.2 3.1 -23.2 -3.1 46 93 A L T 4 S+ 0 0 52 93,-0.5 -1,-0.1 95,-0.4 94,-0.1 0.896 108.7 23.2 -57.1 -43.1 -0.1 -21.2 -2.7 47 94 A R T 4 S+ 0 0 133 92,-0.3 -1,-0.2 2,-0.1 93,-0.1 0.748 130.1 40.6-101.8 -17.9 -0.3 -21.9 1.0 48 95 A Y T 4 S- 0 0 55 1,-0.3 -2,-0.2 91,-0.3 -1,-0.1 0.358 93.8-140.0-111.8 6.9 3.3 -22.6 2.0 49 96 A S E < -G 45 0D 61 -4,-1.4 -4,-3.2 -5,-0.0 -1,-0.3 -0.394 39.2 -49.0 70.8-145.2 5.2 -20.0 -0.0 50 97 A S E -G 44 0D 6 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.825 43.8-167.6-127.5 160.5 8.5 -20.8 -1.8 51 98 A T >> - 0 0 45 -8,-1.9 4,-1.3 -2,-0.3 3,-1.0 -0.874 54.4 -0.4-138.9 175.7 11.8 -22.5 -0.9 52 99 A A H 3> S- 0 0 27 -2,-0.3 4,-2.8 1,-0.2 3,-0.5 -0.087 129.2 -10.5 43.2-131.7 15.3 -22.8 -2.5 53 100 A L H 3> S+ 0 0 0 -13,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.785 133.1 63.0 -70.5 -27.2 15.7 -21.1 -5.9 54 101 A E H <4 S+ 0 0 0 -13,-1.9 -1,-0.2 -3,-1.0 -2,-0.2 0.912 115.3 35.1 -56.7 -39.8 11.9 -20.4 -6.2 55 102 A R H >< S+ 0 0 151 -4,-1.3 3,-1.2 -3,-0.5 -2,-0.2 0.944 119.6 47.5 -78.1 -49.9 12.4 -18.3 -3.1 56 103 A A H 3< S+ 0 0 42 -4,-2.8 -3,-0.2 1,-0.3 -2,-0.2 0.845 122.8 34.2 -63.5 -36.1 15.9 -16.9 -3.8 57 104 A E T >X S+ 0 0 23 -4,-2.7 4,-2.8 -5,-0.2 3,-0.6 0.164 81.6 123.5-107.9 20.7 15.1 -15.9 -7.4 58 105 A D H <> S+ 0 0 41 -3,-1.2 4,-3.2 1,-0.2 6,-0.3 0.854 70.7 51.9 -47.6 -49.2 11.4 -15.0 -6.8 59 106 A P H 34>S+ 0 0 53 0, 0.0 6,-2.4 0, 0.0 5,-0.9 0.865 115.3 42.2 -62.9 -35.7 11.7 -11.4 -8.1 60 107 A I H X45S+ 0 0 0 -3,-0.6 25,-3.3 4,-0.2 3,-0.6 0.946 117.4 46.6 -69.7 -48.4 13.2 -12.6 -11.4 61 108 A L H 3<5S+ 0 0 0 -4,-2.8 -55,-2.7 1,-0.3 23,-0.2 0.866 117.9 40.9 -67.0 -37.9 10.8 -15.6 -11.7 62 109 A N T 3<5S- 0 0 35 -4,-3.2 -1,-0.3 -5,-0.3 -2,-0.2 0.515 110.9-121.3 -87.3 -4.4 7.7 -13.6 -10.9 63 110 A G T < 5S+ 0 0 3 -3,-0.6 9,-0.2 -4,-0.5 -3,-0.2 0.561 81.7 114.2 81.3 10.6 8.9 -10.6 -13.1 64 111 A S < + 0 0 54 -5,-0.9 -4,-0.2 -6,-0.3 5,-0.1 0.534 39.7 122.7 -90.7 -7.9 8.9 -8.0 -10.3 65 112 A D S >> S- 0 0 23 -6,-2.4 3,-1.7 1,-0.1 4,-1.0 -0.287 70.7-126.4 -52.5 136.7 12.7 -7.5 -10.4 66 113 A R T 34 S+ 0 0 238 1,-0.3 3,-0.4 2,-0.2 4,-0.3 0.820 110.2 60.6 -54.1 -37.7 13.7 -3.9 -11.0 67 114 A R T 34 S+ 0 0 130 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.717 111.6 40.3 -64.3 -20.2 15.9 -5.0 -13.9 68 115 A L T X> S+ 0 0 4 -3,-1.7 3,-2.0 1,-0.1 4,-1.3 0.591 84.9 94.8-102.5 -18.5 12.7 -6.5 -15.6 69 116 A F H 3X S+ 0 0 84 -4,-1.0 4,-1.4 -3,-0.4 -1,-0.1 0.639 78.0 62.5 -63.7 -14.5 10.2 -3.8 -14.9 70 117 A G H 3> S+ 0 0 50 -4,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.863 106.3 47.1 -67.3 -37.0 10.7 -2.1 -18.2 71 118 A R H <> S+ 0 0 109 -3,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.862 111.1 48.0 -75.1 -38.5 9.5 -5.3 -19.9 72 119 A R H X S+ 0 0 58 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.871 112.4 50.1 -72.0 -36.9 6.4 -5.9 -17.8 73 120 A L H X S+ 0 0 105 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.923 110.2 50.1 -63.8 -45.7 5.4 -2.2 -18.2 74 121 A A H X S+ 0 0 38 -4,-1.8 4,-2.6 1,-0.2 6,-0.2 0.893 110.8 51.6 -57.1 -41.9 5.8 -2.6 -22.0 75 122 A D H X S+ 0 0 7 -4,-2.0 4,-2.6 2,-0.2 5,-0.4 0.928 108.6 48.4 -61.9 -51.3 3.7 -5.8 -21.9 76 123 A F H < S+ 0 0 187 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.956 115.9 45.3 -51.3 -54.8 0.8 -4.1 -20.0 77 124 A F H < S+ 0 0 187 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.932 117.3 42.3 -56.0 -52.3 0.8 -1.2 -22.4 78 125 A T H < S- 0 0 89 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.812 107.1-121.8 -70.2 -31.8 1.0 -3.3 -25.6 79 126 A G < + 0 0 61 -4,-2.6 -3,-0.1 1,-0.4 -4,-0.1 0.209 63.8 139.5 106.0 -11.8 -1.5 -5.9 -24.4 80 127 A R - 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0 0 10 -4,-1.1 2,-0.6 -5,-0.3 -20,-0.3 0.911 27.9-172.1 58.0 50.3 44.0 -43.8 7.1 235 282 A b >< - 0 0 9 -5,-1.9 4,-1.1 1,-0.1 3,-0.2 -0.625 14.7-152.8 -81.8 118.4 45.4 -45.0 10.4 236 283 A N H > S+ 0 0 22 -2,-0.6 4,-2.1 1,-0.2 3,-0.3 0.855 88.0 53.2 -57.3 -45.9 43.6 -43.3 13.3 237 284 A T H > S+ 0 0 0 -38,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.869 105.0 55.6 -67.7 -35.4 46.3 -43.4 16.0 238 285 A A H > S+ 0 0 0 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.852 111.4 44.4 -59.8 -39.3 48.9 -41.8 13.7 239 286 A F H X S+ 0 0 0 -4,-1.1 4,-2.8 -3,-0.3 5,-0.2 0.798 109.9 54.2 -79.7 -28.1 46.6 -38.8 13.1 240 287 A V H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.966 114.8 42.2 -61.8 -51.0 45.6 -38.6 16.8 241 288 A Q H X S+ 0 0 58 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.931 116.6 48.2 -60.4 -46.2 49.4 -38.4 17.5 242 289 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.900 112.2 47.6 -63.5 -44.8 50.0 -36.0 14.5 243 290 A G H X S+ 0 0 1 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.915 111.7 49.0 -65.3 -45.7 47.1 -33.6 15.4 244 291 A I H < S+ 0 0 53 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.928 113.6 48.6 -58.8 -41.7 48.1 -33.3 19.1 245 292 A R H < S+ 0 0 139 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.901 112.1 48.2 -62.7 -41.9 51.7 -32.7 17.9 246 293 A T H < S- 0 0 30 -4,-2.4 4,-0.3 -5,-0.2 -2,-0.2 0.882 111.2-135.3 -70.7 -39.0 50.5 -30.0 15.4 247 294 A G X - 0 0 19 -4,-2.8 4,-1.9 -5,-0.1 5,-0.2 0.109 14.7 -87.0 101.4 154.3 48.3 -28.3 18.0 248 295 A A H > S+ 0 0 20 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.837 121.1 54.1 -63.9 -39.1 44.8 -26.9 18.4 249 296 A D H > S+ 0 0 128 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.931 110.8 45.9 -61.5 -48.0 45.7 -23.4 17.2 250 297 A A H > S+ 0 0 34 -4,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.860 113.4 49.2 -63.8 -37.2 47.2 -24.7 13.9 251 298 A L H X S+ 0 0 3 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.933 111.6 48.7 -69.9 -44.7 44.2 -27.0 13.3 252 299 A R H X S+ 0 0 67 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.861 112.3 50.3 -55.9 -43.4 41.7 -24.2 14.0 253 300 A S H X S+ 0 0 79 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.886 112.9 44.3 -66.1 -43.0 43.7 -22.0 11.6 254 301 A M H X S+ 0 0 17 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.906 111.5 53.4 -70.1 -42.9 43.8 -24.6 8.8 255 302 A A H <>S+ 0 0 0 -4,-2.9 5,-2.6 1,-0.2 3,-0.3 0.925 112.0 46.5 -52.2 -47.2 40.1 -25.4 9.3 256 303 A R H ><5S+ 0 0 98 -4,-2.1 3,-2.2 1,-0.2 -2,-0.2 0.902 106.7 56.7 -63.5 -43.2 39.4 -21.7 8.9 257 304 A A H 3<5S+ 0 0 7 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.814 107.7 50.6 -57.6 -30.4 41.6 -21.5 5.8 258 305 A F T 3<5S- 0 0 7 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.188 130.8 -93.8 -96.5 14.3 39.4 -24.2 4.3 259 306 A G T X 5S+ 0 0 32 -3,-2.2 3,-0.8 1,-0.3 15,-0.4 0.411 79.4 135.0 95.2 0.1 36.2 -22.3 5.1 260 307 A L T 3 S- 0 0 81 1,-0.0 4,-2.2 -33,-0.0 5,-0.1 -0.864 79.6 -97.6-144.6 177.7 41.2 -29.9 25.8 282 329 A S H > S+ 0 0 61 -2,-0.3 4,-2.4 2,-0.2 -76,-0.1 0.742 120.0 58.4 -75.5 -25.1 43.8 -32.2 24.3 283 330 A A H > S+ 0 0 14 2,-0.2 4,-1.9 -78,-0.2 -1,-0.2 0.932 110.0 45.5 -62.3 -46.7 41.4 -35.2 24.5 284 331 A A H > S+ 0 0 1 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.906 110.6 53.6 -59.8 -44.2 39.0 -33.2 22.3 285 332 A L H X S+ 0 0 7 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.915 106.0 53.2 -58.7 -45.0 42.0 -32.3 20.0 286 333 A G H < S+ 0 0 0 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.936 114.1 41.6 -51.9 -50.0 42.8 -35.9 19.6 287 334 A M H ><>S+ 0 0 57 -4,-1.9 5,-2.6 1,-0.2 3,-0.8 0.837 111.7 55.7 -69.2 -36.3 39.2 -36.7 18.5 288 335 A T H ><5S+ 0 0 0 -4,-2.9 3,-2.1 1,-0.2 -1,-0.2 0.842 96.7 65.8 -61.6 -35.0 39.0 -33.5 16.4 289 336 A S T 3<5S+ 0 0 0 -4,-2.0 -108,-0.2 1,-0.3 -1,-0.2 0.673 105.7 42.2 -68.1 -21.6 42.1 -34.6 14.4 290 337 A I T < 5S- 0 0 13 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 -0.063 127.9 -97.6-113.1 27.3 40.2 -37.6 13.0 291 338 A G T < 5S+ 0 0 0 -3,-2.1 -117,-2.1 -114,-0.2 -3,-0.2 0.705 89.1 106.0 71.8 25.7 37.1 -35.5 12.4 292 339 A Q > < + 0 0 31 -5,-2.6 3,-2.2 -119,-0.2 -1,-0.2 -0.034 46.9 54.2-109.3-143.0 35.1 -36.3 15.5 293 340 A K T 3 S- 0 0 91 1,-0.2 -16,-0.1 -3,-0.1 -8,-0.1 -0.325 127.9 -16.9 45.8-114.8 34.2 -34.5 18.7 294 341 A D T 3 S+ 0 0 66 -18,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.365 98.0 125.0-102.1 3.5 32.6 -31.1 17.6 295 342 A V < + 0 0 3 -3,-2.2 2,-0.4 -19,-0.2 -19,-0.2 -0.490 33.4 171.4 -64.2 126.6 33.8 -31.1 14.0 296 343 A A B +P 275 0J 19 -21,-2.7 -21,-2.9 -2,-0.3 2,-0.3 -0.972 5.1 175.4-145.6 124.4 30.7 -30.7 11.8 297 344 A L B -M 171 0G 0 -126,-2.9 -126,-2.4 -2,-0.4 -24,-0.1 -0.948 28.7-124.6-129.5 146.4 30.7 -30.0 8.0 298 345 A T > - 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0 0 10 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.3 -0.172 33.9-151.7 -59.4 152.8 1.9 -78.4 8.1 627 238 B T > - 0 0 67 1,-0.0 3,-2.0 0, 0.0 36,-0.3 -0.827 31.9-102.6-120.8 166.7 1.0 -76.4 5.0 628 239 B E T 3 S+ 0 0 59 1,-0.3 36,-2.7 -2,-0.3 37,-0.3 0.679 119.7 61.3 -62.2 -18.2 2.2 -73.0 3.8 629 240 B T T 3 S+ 0 0 91 33,-0.2 -1,-0.3 34,-0.2 -3,-0.0 0.611 73.1 128.8 -81.3 -13.9 -1.0 -71.4 5.0 630 241 B E < - 0 0 55 -3,-2.0 33,-1.8 32,-0.2 2,-0.3 -0.153 60.4-124.4 -55.1 135.3 -0.3 -72.4 8.6 631 242 B Q E +F 662 0T 94 31,-0.2 2,-0.3 32,-0.1 31,-0.2 -0.640 35.2 170.9 -94.8 133.1 -0.6 -69.4 10.8 632 243 B L E -F 661 0T 1 29,-3.2 29,-3.1 -2,-0.3 42,-0.2 -0.938 41.4 -74.3-138.3 158.3 2.2 -68.2 13.1 633 244 B T E -F 660 0T 28 -2,-0.3 27,-0.2 27,-0.2 44,-0.1 -0.172 29.0-168.1 -56.1 142.7 3.0 -65.1 15.3 634 245 B A + 0 0 4 25,-1.5 21,-2.9 39,-0.1 26,-0.1 0.333 42.8 131.6-110.3 1.3 3.9 -61.9 13.5 635 246 B A - 0 0 37 24,-0.3 38,-0.3 19,-0.2 39,-0.1 -0.196 62.3-131.2 -56.0 143.4 5.1 -60.1 16.7 636 247 B P S S+ 0 0 46 0, 0.0 13,-2.7 0, 0.0 2,-0.3 0.758 92.6 31.0 -68.1 -27.9 8.5 -58.4 16.5 637 248 B T E -G 648 0U 54 11,-0.2 11,-0.2 15,-0.1 -2,-0.1 -0.960 67.1-166.1-128.7 154.6 9.5 -60.0 19.8 638 249 B I E -G 647 0U 21 9,-2.3 9,-2.4 -2,-0.3 2,-0.2 -0.999 20.1-128.9-136.2 133.3 8.7 -63.3 21.5 639 250 B P E -G 646 0U 101 0, 0.0 7,-0.2 0, 0.0 5,-0.1 -0.622 27.3-126.5 -73.8 144.7 9.2 -64.5 25.1 640 251 B L > - 0 0 4 5,-2.2 3,-0.9 -2,-0.2 5,-0.2 -0.827 28.6-108.3 -92.6 132.7 10.9 -67.9 25.4 641 252 B P T 3 S+ 0 0 55 0, 0.0 78,-0.3 0, 0.0 81,-0.1 -0.284 100.8 11.2 -61.9 139.7 9.1 -70.5 27.5 642 253 B G T 3 S+ 0 0 88 1,-0.2 2,-0.3 76,-0.1 77,-0.1 0.863 121.3 79.8 60.3 39.0 10.7 -71.3 30.9 643 254 B S S < S- 0 0 55 -3,-0.9 -1,-0.2 2,-0.1 -3,-0.1 -0.975 74.3-136.6-165.3 158.4 13.0 -68.3 30.4 644 255 B T S S+ 0 0 153 -2,-0.3 2,-0.1 -3,-0.1 -2,-0.0 0.313 73.0 115.8-103.0 2.3 13.2 -64.5 30.8 645 256 B A - 0 0 42 -5,-0.2 -5,-2.2 -4,-0.1 2,-0.3 -0.402 51.6-155.2 -73.5 150.1 15.0 -64.4 27.4 646 257 B Q E -G 639 0U 117 -7,-0.2 2,-0.4 -2,-0.1 -2,-0.1 -0.943 4.6-157.0-131.0 142.8 13.5 -62.7 24.5 647 258 B L E -G 638 0U 32 -9,-2.4 -9,-2.3 -2,-0.3 2,-0.3 -0.976 14.9-165.4-123.2 140.0 14.0 -63.2 20.7 648 259 B E E -G 637 0U 109 -2,-0.4 -11,-0.2 -11,-0.2 2,-0.1 -0.852 23.3-100.6-127.8 158.4 13.3 -60.6 18.1 649 260 B N > - 0 0 7 -13,-2.7 3,-2.6 -2,-0.3 22,-0.1 -0.433 54.0 -87.7 -67.5 146.7 12.8 -60.2 14.3 650 261 B Y G > S+ 0 0 91 20,-0.3 3,-0.7 1,-0.3 -1,-0.1 -0.370 120.3 16.9 -51.8 125.2 15.7 -58.8 12.2 651 262 B G G 3 S- 0 0 76 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.367 117.2 -94.6 87.4 -4.0 15.3 -55.0 12.3 652 263 B G G < S+ 0 0 35 -3,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.660 87.3 135.1 70.2 19.8 12.9 -55.1 15.3 653 264 B A < - 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0 0 18 -4,-1.1 2,-0.6 -5,-0.2 -20,-0.3 0.924 31.9-169.9 65.3 50.4 12.6 -64.8 7.1 671 282 B d >< - 0 0 10 -5,-2.4 4,-1.3 -6,-0.1 -1,-0.2 -0.623 14.5-156.9 -84.5 117.2 10.7 -63.9 10.3 672 283 B N H > S+ 0 0 26 -2,-0.6 4,-2.4 1,-0.2 3,-0.4 0.893 86.8 49.5 -55.8 -52.9 12.4 -65.0 13.5 673 284 B T H > S+ 0 0 0 -38,-0.3 4,-2.3 1,-0.2 -40,-0.2 0.850 107.4 55.3 -64.5 -36.8 9.5 -65.1 16.0 674 285 B A H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.880 112.4 43.4 -59.2 -41.3 7.3 -67.1 13.7 675 286 B F H X S+ 0 0 0 -4,-1.3 4,-3.0 -3,-0.4 -2,-0.2 0.838 108.9 56.3 -78.4 -33.6 10.0 -69.8 13.4 676 287 B V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 5,-0.2 0.945 113.7 42.8 -54.2 -49.9 10.7 -69.8 17.1 677 288 B Q H X S+ 0 0 62 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.938 114.3 49.6 -61.7 -49.9 7.0 -70.5 17.6 678 289 B L H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.901 110.9 49.7 -58.6 -45.3 6.9 -73.1 14.8 679 290 B G H X S+ 0 0 1 -4,-3.0 4,-2.0 2,-0.2 -1,-0.2 0.904 114.8 42.9 -62.2 -44.6 9.9 -75.0 16.1 680 291 B I H < S+ 0 0 48 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.890 113.9 53.8 -65.4 -41.5 8.5 -75.1 19.6 681 292 B R H < S+ 0 0 126 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.965 113.3 40.7 -54.4 -57.8 5.1 -76.0 18.2 682 293 B T H < S- 0 0 38 -4,-2.9 4,-0.3 -5,-0.1 -1,-0.2 0.816 112.9-136.6 -65.4 -36.0 6.5 -79.0 16.2 683 294 B G X - 0 0 19 -4,-2.0 4,-1.6 -5,-0.3 -1,-0.1 -0.050 16.2 -76.8 99.7 164.7 8.8 -80.0 19.0 684 295 B A H > S+ 0 0 20 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.872 120.3 54.9 -69.4 -43.2 12.3 -81.2 19.6 685 296 B D H > S+ 0 0 118 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.915 110.7 47.0 -59.7 -44.4 12.0 -84.8 18.5 686 297 B A H > S+ 0 0 33 -4,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.873 115.1 46.0 -63.8 -39.9 10.7 -83.7 15.1 687 298 B L H X S+ 0 0 2 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.930 113.9 47.9 -71.2 -44.0 13.4 -81.1 14.8 688 299 B R H X S+ 0 0 76 -4,-3.5 4,-2.3 1,-0.2 -2,-0.2 0.947 113.6 48.7 -57.0 -49.4 16.2 -83.5 15.9 689 300 B S H X S+ 0 0 59 -4,-2.9 4,-2.2 -5,-0.2 -2,-0.2 0.894 112.3 46.6 -61.2 -43.0 14.9 -86.1 13.5 690 301 B M H X S+ 0 0 15 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.877 110.0 53.7 -70.0 -36.5 14.7 -83.8 10.5 691 302 B A H <>S+ 0 0 0 -4,-2.4 5,-2.6 2,-0.2 3,-0.4 0.928 110.7 47.7 -58.4 -46.1 18.2 -82.4 11.2 692 303 B R H ><5S+ 0 0 121 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.884 105.7 57.3 -62.0 -42.3 19.4 -86.0 11.2 693 304 B A H 3<5S+ 0 0 20 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.820 107.6 50.1 -56.9 -31.1 17.6 -86.7 7.9 694 305 B F T 3<5S- 0 0 6 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.277 130.2 -95.0 -93.5 8.4 19.6 -83.8 6.5 695 306 B G T X 5S+ 0 0 27 -3,-1.9 3,-0.7 1,-0.3 15,-0.4 0.520 78.8 136.2 95.8 5.6 22.9 -85.2 7.7 696 307 B L T 3 S- 0 0 88 1,-0.0 4,-2.5 -33,-0.0 3,-0.2 -0.940 82.0 -85.1-158.1 174.5 14.4 -77.4 26.9 718 329 B S H > S+ 0 0 50 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.783 122.7 54.3 -61.6 -31.2 11.8 -75.5 25.0 719 330 B A H > S+ 0 0 10 -78,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.917 110.7 45.6 -65.9 -46.3 13.8 -72.2 25.2 720 331 B A H > S+ 0 0 4 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.883 110.6 55.9 -60.8 -40.5 16.8 -73.9 23.7 721 332 B L H X S+ 0 0 9 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.877 106.4 49.6 -58.4 -43.4 14.3 -75.4 21.1 722 333 B G H X S+ 0 0 0 -4,-2.1 4,-0.6 2,-0.2 -2,-0.2 0.922 113.4 45.3 -61.7 -45.2 13.1 -71.9 20.2 723 334 B M H ><>S+ 0 0 57 -4,-2.1 5,-2.1 1,-0.2 3,-0.9 0.917 112.3 52.9 -63.8 -41.4 16.7 -70.6 19.8 724 335 B T H ><5S+ 0 0 1 -4,-2.8 3,-2.1 1,-0.2 -1,-0.2 0.845 97.9 65.5 -59.6 -37.8 17.6 -73.8 17.8 725 336 B S H 3<5S+ 0 0 0 -4,-1.8 -108,-0.3 1,-0.3 -1,-0.2 0.711 104.6 44.7 -65.4 -22.5 14.7 -73.3 15.4 726 337 B I T <<5S- 0 0 11 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.058 126.9 -97.2-108.4 22.4 16.3 -70.1 14.0 727 338 B G T < 5S+ 0 0 0 -3,-2.1 -117,-2.1 -114,-0.2 -3,-0.2 0.735 90.8 99.4 79.1 24.0 19.7 -71.6 13.7 728 339 B Q > < + 0 0 39 -5,-2.1 3,-2.4 -119,-0.1 -1,-0.2 -0.072 47.1 60.3-115.4-141.6 21.3 -70.4 17.0 729 340 B K T 3 S- 0 0 94 1,-0.3 -16,-0.1 -2,-0.1 -8,-0.1 -0.369 127.8 -21.0 50.7-118.1 21.9 -71.9 20.4 730 341 B D T 3 S+ 0 0 73 -18,-0.4 2,-0.3 -10,-0.1 -1,-0.3 0.260 98.5 127.8-105.3 11.1 24.1 -75.0 19.7 731 342 B V < + 0 0 4 -3,-2.4 2,-0.3 -19,-0.2 -19,-0.2 -0.541 30.7 169.1 -68.7 129.7 23.4 -75.5 16.0 732 343 B A B +H 711 0V 19 -21,-2.4 -21,-2.6 -2,-0.3 2,-0.3 -0.956 6.4 177.2-146.4 121.5 26.6 -75.6 14.1 733 344 B L B -E 607 0S 0 -126,-3.1 -126,-3.1 -2,-0.3 -24,-0.1 -0.925 27.9-123.9-122.8 154.8 27.1 -76.6 10.4 734 345 B T > - 0 0 1 -2,-0.3 4,-1.8 -128,-0.3 5,-0.2 -0.570 33.9-114.3 -80.8 153.9 30.0 -76.8 7.9 735 346 B P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.911 120.2 57.1 -55.2 -37.9 29.5 -74.8 4.7 736 347 B L H > S+ 0 0 2 -134,-2.3 4,-2.4 1,-0.2 5,-0.2 0.928 104.1 51.8 -54.8 -46.8 29.5 -78.2 3.0 737 348 B A H > S+ 0 0 11 -135,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.874 109.7 48.9 -58.6 -39.3 26.6 -79.4 5.2 738 349 B N H X S+ 0 0 1 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.869 111.0 49.4 -71.4 -34.9 24.6 -76.3 4.3 739 350 B A H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.867 108.6 54.7 -68.0 -37.1 25.2 -76.8 0.6 740 351 B E H X S+ 0 0 32 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.820 103.8 54.1 -65.4 -37.4 24.2 -80.4 1.0 741 352 B I H X S+ 0 0 1 -4,-1.8 4,-1.9 2,-0.2 5,-0.2 0.957 112.5 44.1 -57.4 -50.4 20.9 -79.3 2.5 742 353 B A H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.908 114.4 50.2 -60.5 -41.5 20.4 -77.1 -0.6 743 354 B A H X S+ 0 0 9 -4,-2.7 4,-1.5 2,-0.2 -1,-0.2 0.875 107.4 53.9 -65.3 -39.6 21.5 -80.1 -2.8 744 355 B T H <>S+ 0 0 1 -4,-2.7 5,-2.7 2,-0.2 6,-0.4 0.920 111.5 43.2 -60.0 -48.4 19.1 -82.5 -1.1 745 356 B I H ><5S+ 0 0 3 -4,-1.9 3,-1.4 1,-0.2 -1,-0.2 0.893 112.8 54.4 -64.7 -40.3 16.1 -80.3 -1.8 746 357 B A H 3<5S+ 0 0 13 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.780 105.8 54.6 -60.9 -31.0 17.4 -79.7 -5.3 747 358 B N T ><5S- 0 0 39 -4,-1.5 3,-1.1 3,-0.2 -1,-0.3 0.007 126.7 -94.9 -98.1 26.1 17.6 -83.5 -5.8 748 359 B G T < 5S- 0 0 30 -3,-1.4 37,-0.2 1,-0.2 -3,-0.2 0.660 83.3 -51.6 73.7 16.0 13.9 -84.2 -4.9 749 360 B G T 3 - 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