==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SOLUTE-BINDING PROTEIN 29-OCT-12 4HS7 . COMPND 2 MOLECULE: BACTERIAL EXTRACELLULAR SOLUTE-BINDING PROTEIN, P . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR G.MINASOV,L.SHUVALOVA,I.DUBROVSKA,J.WINSOR,F.BAGNOLI,F.FALUG . 752 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32011.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 525 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 5 0.7 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 . 41 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 259 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.9 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 0 4 0 5 3 1 7 1 0 0 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 2 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 PARALLEL BRIDGES PER LADDER . 7 6 1 4 2 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 ANTIPARALLEL BRIDGES PER LADDER . 6 2 2 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 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 40 A K 0 0 196 0, 0.0 2,-0.6 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 36.5 -8.0 -28.1 3.4 2 41 A D - 0 0 154 1,-0.0 278,-0.1 0, 0.0 0, 0.0 -0.899 360.0-110.2-103.5 113.8 -9.7 -25.2 5.1 3 42 A K - 0 0 103 -2,-0.6 2,-0.1 1,-0.1 -1,-0.0 0.009 22.9-139.5 -47.9 138.9 -7.2 -22.2 5.5 4 43 A P - 0 0 11 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.416 19.6-121.7 -87.6 172.7 -5.8 -21.1 8.8 5 44 A N S S+ 0 0 147 1,-0.2 29,-2.3 28,-0.1 2,-0.3 0.757 90.5 17.2 -84.7 -24.1 -5.4 -17.4 9.7 6 45 A Q E -a 34 0A 98 27,-0.2 2,-0.4 29,-0.0 -1,-0.2 -0.998 54.9-163.0-151.5 148.6 -1.7 -17.8 10.3 7 46 A L E -a 35 0A 0 27,-1.8 29,-2.6 -2,-0.3 2,-0.4 -0.988 18.3-147.2-129.2 139.3 1.3 -20.1 9.8 8 47 A T E -a 36 0A 22 -2,-0.4 52,-2.9 27,-0.2 53,-1.6 -0.891 14.6-176.6-112.2 137.5 4.5 -19.8 11.8 9 48 A M E -ab 37 61A 0 27,-2.6 29,-2.3 -2,-0.4 2,-0.6 -0.991 20.7-138.3-135.1 146.4 8.0 -20.6 10.5 10 49 A W E -a 38 0A 9 51,-1.6 2,-0.3 -2,-0.4 29,-0.2 -0.909 24.6-164.4-103.9 118.4 11.4 -20.6 12.2 11 50 A V E -a 39 0A 0 27,-2.5 29,-2.8 -2,-0.6 2,-1.2 -0.807 22.4-121.6-109.9 145.9 14.1 -19.1 10.1 12 51 A D S S- 0 0 31 -2,-0.3 4,-0.4 27,-0.2 29,-0.2 -0.674 75.4 -19.1 -87.9 87.0 17.9 -19.3 10.6 13 52 A G S > S- 0 0 14 -2,-1.2 4,-2.4 3,-0.1 5,-0.2 0.096 72.2 -85.3 101.6 153.4 19.2 -15.8 11.0 14 53 A D H > S+ 0 0 34 402,-0.3 4,-2.0 2,-0.2 5,-0.2 0.826 122.2 56.2 -61.6 -36.8 18.4 -12.1 10.4 15 54 A K H > S+ 0 0 92 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.973 114.0 37.7 -62.1 -53.9 19.6 -12.3 6.8 16 55 A Q H > S+ 0 0 11 -4,-0.4 4,-3.1 1,-0.2 5,-0.2 0.838 112.5 58.6 -67.5 -32.0 17.4 -15.1 5.8 17 56 A M H X S+ 0 0 55 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.878 106.7 48.2 -66.1 -34.9 14.5 -13.8 7.9 18 57 A A H X S+ 0 0 61 -4,-2.0 4,-1.5 -3,-0.2 -1,-0.2 0.901 112.6 49.6 -68.8 -41.2 14.6 -10.5 5.9 19 58 A F H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.955 113.3 44.3 -62.8 -50.6 14.7 -12.6 2.7 20 59 A Y H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.2 -1,-0.2 0.662 103.3 65.5 -72.6 -15.0 11.7 -14.8 3.7 21 60 A K H X S+ 0 0 122 -4,-1.1 4,-2.4 -5,-0.2 -1,-0.2 0.984 104.6 45.4 -66.3 -52.8 9.7 -11.8 4.9 22 61 A K H X S+ 0 0 106 -4,-1.5 4,-1.3 1,-0.2 -2,-0.2 0.933 116.1 47.2 -51.0 -49.4 9.6 -10.5 1.4 23 62 A I H X S+ 0 0 9 -4,-1.8 4,-1.7 1,-0.2 3,-0.4 0.929 113.7 45.4 -61.9 -46.2 8.7 -13.9 0.1 24 63 A T H X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.756 102.0 65.9 -72.3 -24.8 6.0 -14.6 2.7 25 64 A D H X S+ 0 0 78 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.920 106.6 44.3 -58.8 -41.4 4.5 -11.2 2.2 26 65 A Q H X S+ 0 0 101 -4,-1.3 4,-2.0 -3,-0.4 -2,-0.2 0.899 107.5 57.8 -69.8 -40.0 3.6 -12.4 -1.3 27 66 A Y H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 5,-0.4 0.908 107.1 49.6 -54.6 -42.5 2.4 -15.7 0.0 28 67 A T H X S+ 0 0 21 -4,-2.4 4,-3.3 1,-0.2 -1,-0.2 0.936 107.5 52.8 -63.2 -47.4 -0.1 -13.8 2.2 29 68 A K H < S+ 0 0 166 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.838 114.7 43.8 -57.0 -34.2 -1.3 -11.7 -0.8 30 69 A K H < S+ 0 0 149 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.906 132.4 16.5 -78.0 -45.0 -1.9 -14.9 -2.7 31 70 A T H < S- 0 0 20 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.677 90.7-126.3-103.8 -26.2 -3.6 -17.0 -0.0 32 71 A G < + 0 0 52 -4,-3.3 2,-0.6 -5,-0.4 -4,-0.2 0.684 66.6 132.3 83.0 17.3 -4.6 -14.5 2.7 33 72 A I - 0 0 1 -6,-0.4 -1,-0.3 -5,-0.2 -27,-0.2 -0.918 54.1-135.8-101.6 120.8 -2.8 -16.5 5.3 34 73 A K E -a 6 0A 137 -29,-2.3 -27,-1.8 -2,-0.6 2,-0.5 -0.399 15.8-147.3 -71.0 152.8 -0.5 -14.4 7.5 35 74 A V E -a 7 0A 22 -29,-0.2 2,-0.4 -2,-0.1 -27,-0.2 -0.976 4.4-156.7-126.8 117.7 2.9 -15.8 8.1 36 75 A K E -a 8 0A 116 -29,-2.6 -27,-2.6 -2,-0.5 2,-0.4 -0.814 12.5-159.4 -90.7 134.7 4.8 -15.2 11.4 37 76 A L E -a 9 0A 31 -2,-0.4 2,-0.4 -29,-0.2 -27,-0.2 -0.938 5.0-166.5-113.8 135.5 8.6 -15.6 11.1 38 77 A V E -a 10 0A 39 -29,-2.3 -27,-2.5 -2,-0.4 2,-0.9 -0.989 19.7-131.5-128.8 128.2 10.8 -16.2 14.1 39 78 A N E +a 11 0A 16 -2,-0.4 2,-0.4 -29,-0.2 -27,-0.2 -0.655 43.7 150.6 -79.9 103.8 14.6 -15.9 14.0 40 79 A I - 0 0 4 -29,-2.8 23,-0.2 -2,-0.9 5,-0.1 -0.955 46.1-116.7-139.9 119.2 16.1 -19.0 15.6 41 80 A G >> - 0 0 23 -2,-0.4 3,-1.8 -29,-0.2 4,-0.7 -0.118 22.7-124.4 -48.9 142.7 19.5 -20.4 14.7 42 81 A Q T 34 S+ 0 0 26 1,-0.3 4,-0.5 2,-0.2 23,-0.2 0.739 109.5 63.8 -65.5 -22.1 19.4 -23.9 13.1 43 82 A N T 34 S+ 0 0 138 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.563 111.9 37.4 -76.7 -6.7 21.7 -25.2 15.8 44 83 A D T <> S+ 0 0 74 -3,-1.8 4,-2.3 2,-0.1 5,-0.2 0.439 90.5 89.6-120.1 -6.3 19.0 -24.5 18.3 45 84 A Q H X S+ 0 0 0 -4,-0.7 4,-2.8 18,-0.2 5,-0.3 0.874 87.6 49.0 -66.8 -39.0 15.8 -25.3 16.5 46 85 A L H > S+ 0 0 23 -4,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.965 113.7 44.8 -63.0 -53.8 15.6 -29.0 17.5 47 86 A E H > S+ 0 0 138 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.917 118.3 44.8 -57.5 -43.7 16.2 -28.3 21.2 48 87 A N H >X S+ 0 0 19 -4,-2.3 4,-3.0 1,-0.2 3,-1.3 0.944 113.4 47.4 -66.1 -48.3 13.7 -25.4 21.2 49 88 A I H 3X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.3 -1,-0.2 0.847 102.3 67.2 -63.4 -31.5 11.0 -27.2 19.2 50 89 A S H 3< S+ 0 0 48 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.828 116.0 26.2 -54.1 -34.2 11.4 -30.1 21.5 51 90 A L H S+ 0 0 25 -4,-3.0 5,-1.5 1,-0.2 6,-0.2 0.814 103.3 65.0 -64.9 -34.6 7.8 -25.3 22.5 53 92 A A T ><5S+ 0 0 2 -4,-2.0 3,-2.0 -5,-0.3 5,-0.4 0.953 103.5 44.5 -55.4 -57.3 6.0 -27.8 20.1 54 93 A P T 345S+ 0 0 74 0, 0.0 -1,-0.2 0, 0.0 -2,-0.2 0.785 108.0 60.0 -57.7 -30.3 4.2 -29.8 22.9 55 94 A A T 3<5S- 0 0 67 -4,-0.9 -2,-0.2 -3,-0.1 -3,-0.1 0.422 115.3-118.1 -77.9 0.1 3.3 -26.5 24.6 56 95 A G T < 5S+ 0 0 69 -3,-2.0 -3,-0.2 -4,-0.2 -4,-0.1 0.391 92.0 102.5 79.2 -2.1 1.4 -25.6 21.4 57 96 A K < + 0 0 151 -5,-1.5 -4,-0.2 -8,-0.1 -5,-0.1 -0.233 55.3 110.8-109.9 45.6 3.6 -22.6 20.8 58 97 A G - 0 0 21 -5,-0.4 -50,-0.1 -6,-0.2 -9,-0.0 -0.564 69.0 -90.2-111.3 174.4 5.8 -24.0 18.1 59 98 A P - 0 0 2 0, 0.0 -50,-0.2 0, 0.0 215,-0.2 -0.266 15.2-138.1 -81.6 169.7 6.2 -23.4 14.4 60 99 A D S S+ 0 0 17 -52,-2.9 212,-2.4 1,-0.4 2,-0.4 0.797 95.6 20.1 -91.0 -41.3 4.4 -25.1 11.6 61 100 A I E S-bC 9 271A 1 -53,-1.6 -51,-1.6 210,-0.2 -1,-0.4 -0.993 75.2-177.6-130.3 139.3 7.6 -25.4 9.5 62 101 A F E - C 0 270A 0 208,-2.6 208,-3.0 -2,-0.4 2,-0.4 -0.763 19.9-118.5-131.4 176.6 11.2 -25.2 10.9 63 102 A F E + C 0 269A 0 206,-0.2 2,-0.3 -2,-0.2 -18,-0.2 -0.972 34.0 152.2-132.4 127.0 14.8 -25.3 9.5 64 103 A L E - C 0 268A 0 204,-1.9 204,-2.2 -2,-0.4 2,-0.2 -0.944 47.5 -98.4-144.6 161.3 17.6 -27.7 10.1 65 104 A A E > - C 0 267A 19 -2,-0.3 3,-1.7 -23,-0.2 202,-0.3 -0.601 44.2-118.3 -73.9 146.3 20.8 -29.2 8.6 66 105 A H G > S+ 0 0 0 200,-3.3 3,-2.5 1,-0.3 4,-0.3 0.709 105.4 80.7 -64.2 -21.0 19.9 -32.6 7.2 67 106 A D G 3 S+ 0 0 44 1,-0.3 3,-0.3 199,-0.3 -1,-0.3 0.787 91.5 54.9 -55.6 -26.0 22.3 -34.4 9.5 68 107 A N G <> S+ 0 0 42 -3,-1.7 4,-2.7 1,-0.2 5,-0.3 0.414 75.4 104.9 -86.5 0.5 19.5 -34.0 12.1 69 108 A T H <> S+ 0 0 0 -3,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.892 81.2 46.3 -52.7 -47.1 16.8 -35.8 10.0 70 109 A G H > S+ 0 0 0 262,-2.0 4,-3.2 -3,-0.3 -1,-0.2 0.893 113.7 47.1 -64.3 -41.6 16.9 -39.0 11.9 71 110 A S H > S+ 0 0 19 -4,-0.3 4,-2.7 2,-0.2 6,-0.2 0.916 109.8 52.6 -66.9 -44.2 16.8 -37.4 15.4 72 111 A A H <>S+ 0 0 0 -4,-2.7 6,-2.3 1,-0.2 5,-2.1 0.869 115.8 42.8 -60.1 -35.6 14.0 -35.0 14.4 73 112 A Y H ><5S+ 0 0 54 -4,-1.7 3,-1.0 -5,-0.3 -2,-0.2 0.937 112.8 49.2 -77.1 -49.1 12.0 -38.0 13.2 74 113 A L H 3<5S+ 0 0 105 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.877 108.5 54.9 -60.1 -35.9 12.8 -40.4 16.1 75 114 A Q T 3<5S- 0 0 99 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.729 115.3-115.8 -70.2 -19.4 11.9 -37.7 18.7 76 115 A G T < 5S+ 0 0 31 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.699 88.1 108.0 89.7 25.0 8.4 -37.3 17.0 77 116 A L < + 0 0 7 -5,-2.1 196,-2.7 -6,-0.2 2,-0.4 0.837 62.4 64.1 -99.0 -45.2 9.1 -33.7 16.0 78 117 A A E S-D 272 0A 2 -6,-2.3 2,-0.3 194,-0.2 194,-0.2 -0.715 71.9-152.9 -88.5 129.2 9.5 -34.0 12.2 79 118 A A E -D 271 0A 2 192,-3.1 192,-0.6 -2,-0.4 2,-0.1 -0.755 24.5-100.1-102.4 149.3 6.4 -35.2 10.2 80 119 A E - 0 0 64 -2,-0.3 2,-0.6 190,-0.1 26,-0.2 -0.364 29.8-144.3 -64.9 139.6 6.5 -37.0 6.9 81 120 A I - 0 0 5 24,-3.1 2,-0.5 26,-0.1 24,-0.3 -0.957 7.5-153.0-110.9 116.5 5.8 -34.9 3.8 82 121 A K - 0 0 147 -2,-0.6 2,-0.3 22,-0.1 22,-0.0 -0.796 23.3-178.7 -87.6 124.9 3.8 -36.7 1.2 83 122 A L - 0 0 37 -2,-0.5 2,-0.1 4,-0.0 22,-0.0 -0.947 22.9-129.5-130.9 150.2 4.6 -35.2 -2.2 84 123 A S > - 0 0 54 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.447 33.2-108.1 -87.8 166.2 3.5 -35.7 -5.8 85 124 A K H > S+ 0 0 191 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.903 122.5 52.4 -59.7 -41.5 5.9 -36.2 -8.7 86 125 A D H 4 S+ 0 0 130 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.850 109.6 49.6 -64.0 -34.3 5.1 -32.7 -10.0 87 126 A E H 4 S+ 0 0 61 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.874 113.8 45.1 -71.0 -37.5 5.8 -31.3 -6.5 88 127 A L H >< S+ 0 0 59 -4,-2.2 3,-2.1 2,-0.1 -2,-0.2 0.668 88.0 112.3 -77.5 -20.5 9.2 -33.1 -6.4 89 128 A K T 3< S+ 0 0 158 -4,-1.6 3,-0.1 1,-0.2 -5,-0.0 -0.317 78.2 25.4 -57.8 131.5 10.0 -32.1 -10.0 90 129 A G T 3 S+ 0 0 16 1,-0.3 218,-2.5 217,-0.0 219,-0.9 0.116 93.6 118.5 101.5 -21.7 12.9 -29.6 -10.0 91 130 A F B < S-G 307 0B 14 -3,-2.1 2,-0.4 216,-0.3 -1,-0.3 -0.562 76.3-101.3 -83.8 147.1 14.6 -30.8 -6.8 92 131 A N > - 0 0 7 214,-3.0 4,-2.2 -2,-0.2 3,-0.3 -0.503 30.6-144.6 -62.1 115.7 18.1 -32.2 -6.5 93 132 A K H > S+ 0 0 141 -2,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.836 97.0 47.3 -56.8 -38.1 17.4 -36.0 -6.2 94 133 A Q H > S+ 0 0 39 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.822 106.9 54.7 -75.0 -35.5 20.3 -36.5 -3.8 95 134 A A H > S+ 0 0 0 -3,-0.3 4,-0.9 1,-0.2 -2,-0.2 0.916 107.2 53.3 -64.9 -39.9 19.4 -33.5 -1.5 96 135 A L H >< S+ 0 0 15 -4,-2.2 3,-0.8 1,-0.2 10,-0.3 0.903 107.1 50.3 -59.9 -43.4 16.0 -35.1 -1.2 97 136 A K H >< S+ 0 0 65 -4,-1.4 3,-1.9 1,-0.3 -1,-0.2 0.837 103.3 60.4 -60.7 -38.0 17.6 -38.5 -0.1 98 137 A A H 3< S+ 0 0 2 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.774 109.0 44.1 -59.5 -27.0 19.6 -36.6 2.4 99 138 A M T << S+ 0 0 0 -4,-0.9 7,-2.6 -3,-0.8 8,-0.6 0.117 96.4 95.9-105.7 22.4 16.3 -35.5 3.9 100 139 A N E < +H 105 0C 24 -3,-1.9 2,-0.3 5,-0.2 5,-0.2 -0.960 46.7 166.5-118.9 119.7 14.8 -39.0 3.7 101 140 A Y E > +H 104 0C 42 3,-1.9 3,-1.8 -2,-0.5 78,-0.1 -0.983 65.2 7.6-135.1 146.0 14.9 -41.3 6.7 102 141 A D T 3 S- 0 0 75 -2,-0.3 -1,-0.1 1,-0.3 77,-0.1 0.798 131.8 -62.6 52.2 30.7 13.1 -44.5 7.6 103 142 A N T 3 S+ 0 0 108 1,-0.2 2,-0.4 75,-0.2 -1,-0.3 0.723 113.2 115.4 68.8 29.5 11.9 -44.3 4.0 104 143 A K E < -H 101 0C 58 -3,-1.8 -3,-1.9 -22,-0.0 2,-0.5 -0.985 68.3-124.1-131.1 133.4 10.0 -41.1 4.5 105 144 A Q E +H 100 0C 26 -2,-0.4 -24,-3.1 -24,-0.3 -5,-0.2 -0.660 35.5 169.3 -75.8 123.9 10.6 -37.6 3.0 106 145 A L + 0 0 0 -7,-2.6 165,-0.6 -2,-0.5 2,-0.3 0.469 55.5 15.9-118.1 -6.6 11.0 -35.3 6.0 107 146 A A E -E 270 0A 0 -8,-0.6 -1,-0.2 -11,-0.2 163,-0.2 -0.983 61.4-126.3-160.8 164.6 12.2 -32.1 4.5 108 147 A L E -E 269 0A 1 161,-1.4 161,-1.6 -2,-0.3 2,-0.2 -0.988 38.3-116.5-118.1 128.1 12.7 -30.1 1.3 109 148 A P E +E 268 0A 0 0, 0.0 197,-0.3 0, 0.0 159,-0.2 -0.466 38.2 165.7 -72.7 132.3 16.2 -28.8 0.6 110 149 A A E + 0 0 0 157,-2.5 196,-1.1 1,-0.4 2,-0.4 0.787 69.0 26.9-106.5 -51.3 16.7 -25.1 0.4 111 150 A I E -EF 267 305A 3 156,-2.4 156,-2.7 194,-0.3 -1,-0.4 -0.931 64.4-170.7-119.0 141.5 20.5 -24.8 0.6 112 151 A V E -E 266 0A 4 192,-2.0 192,-0.5 -2,-0.4 2,-0.3 -0.922 2.0-170.1-128.4 156.1 23.2 -27.3 -0.5 113 152 A E E +E 265 0A 62 152,-1.7 152,-2.6 -2,-0.3 2,-0.3 -0.990 15.0 148.7-152.2 133.4 26.9 -27.3 0.0 114 153 A T - 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0 0 30 1,-0.1 4,-1.6 2,-0.0 3,-0.6 -0.737 68.8-152.8 -84.2 110.7 28.1 -16.5 -11.4 315 354 A P H 3> S+ 0 0 93 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.753 94.8 56.7 -57.1 -28.0 30.0 -19.0 -13.5 316 355 A N H >> S+ 0 0 33 1,-0.2 4,-0.9 2,-0.2 3,-0.5 0.918 108.7 45.8 -69.7 -41.6 32.1 -20.0 -10.6 317 356 A L H <> S+ 0 0 2 -3,-0.6 4,-1.7 1,-0.2 -1,-0.2 0.752 101.6 67.1 -70.8 -23.3 29.0 -20.9 -8.6 318 357 A K H 3X S+ 0 0 110 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.857 96.0 56.4 -63.7 -33.6 27.6 -22.8 -11.6 319 358 A V H < S+ 0 0 103 -4,-1.8 3,-1.9 1,-0.2 4,-0.4 0.924 110.9 53.8 -64.7 -44.0 26.9 -29.2 -10.9 323 362 A Q H >< S+ 0 0 3 -4,-2.5 3,-1.4 1,-0.3 -1,-0.2 0.856 101.5 60.3 -59.7 -35.2 29.0 -30.6 -8.1 324 363 A A T 3< S+ 0 0 3 -4,-2.2 3,-0.4 1,-0.3 -1,-0.3 0.617 100.9 55.3 -66.8 -16.8 25.9 -30.6 -5.9 325 364 A R T < S+ 0 0 83 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.483 110.0 45.4 -93.2 -6.9 24.2 -33.0 -8.4 326 365 A H S < S+ 0 0 82 -3,-1.4 2,-0.3 -4,-0.4 -1,-0.2 -0.515 93.8 107.4-132.5 61.8 27.1 -35.6 -8.2 327 366 A A - 0 0 0 -3,-0.4 -64,-0.2 -66,-0.2 -63,-0.1 -0.958 62.7-123.1-141.6 158.1 27.6 -35.8 -4.4 328 367 A E E -p 263 0H 37 -66,-2.3 -64,-2.1 -2,-0.3 -2,-0.0 -0.888 31.2-123.0-106.1 122.3 27.0 -38.2 -1.5 329 368 A P E -p 264 0H 4 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 -0.324 27.5-108.1 -65.4 142.5 25.0 -36.9 1.4 330 369 A M - 0 0 16 -66,-1.8 -64,-0.1 1,-0.1 6,-0.0 -0.564 56.9 -89.4 -64.4 126.5 26.5 -37.1 4.8 331 370 A P - 0 0 5 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.162 36.4-143.6 -45.1 128.4 24.6 -39.9 6.4 332 371 A N + 0 0 1 -232,-0.2 -262,-2.0 -3,-0.1 -261,-0.2 0.026 61.2 108.2 -90.6 31.7 21.5 -38.3 8.1 333 372 A I S > S- 0 0 5 -264,-0.1 3,-1.8 -263,-0.1 4,-0.4 -0.797 77.2-118.4-115.3 149.7 21.4 -40.6 11.1 334 373 A P G > S+ 0 0 11 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.866 111.4 62.1 -48.0 -44.0 22.2 -40.0 14.8 335 374 A E G > S+ 0 0 24 1,-0.3 3,-2.3 2,-0.2 4,-0.3 0.767 85.2 75.0 -57.0 -29.1 25.0 -42.6 14.7 336 375 A M G X> S+ 0 0 4 -3,-1.8 3,-2.0 1,-0.3 4,-0.9 0.796 81.6 71.0 -54.7 -31.2 26.9 -40.6 12.1 337 376 A R G <4 S+ 0 0 94 -3,-1.7 4,-0.5 -4,-0.4 -1,-0.3 0.737 93.5 57.7 -55.5 -24.7 27.9 -38.2 14.9 338 377 A Q G <4 S+ 0 0 8 -3,-2.3 -1,-0.3 -4,-0.3 -2,-0.2 0.617 98.5 59.3 -84.6 -10.4 30.1 -41.0 16.2 339 378 A V T <> S+ 0 0 0 -3,-2.0 4,-2.3 -4,-0.3 5,-0.3 0.815 88.8 69.7 -87.2 -34.1 32.2 -41.3 12.9 340 379 A W H X S+ 0 0 69 -4,-0.9 4,-2.0 1,-0.2 -182,-0.3 0.900 99.7 42.3 -55.3 -54.1 33.7 -37.8 12.6 341 380 A E H > S+ 0 0 70 -4,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.904 115.9 46.9 -67.0 -43.1 36.1 -37.7 15.5 342 381 A P H > S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.898 115.3 44.9 -66.8 -40.2 37.6 -41.2 15.0 343 382 A M H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.852 113.1 52.7 -68.4 -34.5 38.0 -40.8 11.3 344 383 A G H X S+ 0 0 13 -4,-2.0 4,-2.4 -5,-0.3 -1,-0.2 0.959 110.7 46.5 -61.3 -51.8 39.5 -37.4 11.9 345 384 A N H X S+ 0 0 26 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.917 110.7 53.3 -55.8 -44.6 41.9 -39.0 14.4 346 385 A A H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.957 109.2 49.2 -54.4 -50.8 42.6 -41.7 11.8 347 386 A S H X S+ 0 0 3 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.882 109.5 50.8 -57.3 -43.6 43.4 -39.0 9.2 348 387 A I H X S+ 0 0 11 -4,-2.4 4,-1.3 -192,-0.4 -1,-0.2 0.940 111.0 49.7 -59.9 -47.6 45.8 -37.2 11.6 349 388 A F H <>S+ 0 0 21 -4,-2.7 5,-2.3 1,-0.2 -2,-0.2 0.889 109.5 50.6 -59.6 -41.6 47.6 -40.4 12.3 350 389 A I H ><5S+ 0 0 3 -4,-2.6 3,-2.2 1,-0.2 -1,-0.2 0.936 106.6 54.6 -62.9 -44.3 48.0 -41.2 8.6 351 390 A S H 3<5S+ 0 0 6 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.832 107.0 53.5 -55.4 -31.2 49.4 -37.8 8.1 352 391 A N T 3<5S- 0 0 39 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.236 126.7 -97.1 -90.8 11.3 51.9 -38.7 10.8 353 392 A G T < 5 + 0 0 46 -3,-2.2 -3,-0.2 1,-0.3 -2,-0.1 0.513 69.4 152.1 89.6 5.9 53.1 -41.9 9.1 354 393 A K < - 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0 0 58 -6,-0.2 -1,-0.3 -5,-0.2 2,-0.2 -0.953 63.3-110.0-126.9 148.9 24.4 -19.9 33.8 681 343 B I - 0 0 12 -192,-0.4 -192,-2.0 -2,-0.3 2,-0.2 -0.550 39.0-152.2 -73.7 141.6 27.4 -18.4 35.6 682 344 B T B -V 488 0I 7 2,-0.3 -194,-0.3 -194,-0.3 -195,-0.1 -0.500 27.0-102.4-110.6-179.5 27.7 -14.6 35.0 683 345 B G S S+ 0 0 0 -196,-1.0 -214,-3.4 -197,-0.3 2,-0.4 0.359 93.2 88.6 -85.8 6.0 30.6 -12.1 35.0 684 346 B R B > -W 468 0J 33 -216,-0.3 3,-0.6 -197,-0.3 -2,-0.3 -0.862 59.6-158.5-107.2 138.9 29.8 -10.7 38.5 685 347 B V T 3 S+ 0 0 46 -218,-2.6 -217,-0.1 -2,-0.4 -1,-0.1 0.580 94.5 61.6 -90.9 -9.3 31.2 -12.2 41.7 686 348 B D T 3 S+ 0 0 47 -219,-0.8 2,-0.5 2,-0.0 -1,-0.2 0.241 83.3 93.3 -98.0 10.5 28.3 -10.6 43.7 687 349 B V < - 0 0 3 -3,-0.6 2,-0.5 -220,-0.2 -5,-0.1 -0.905 61.6-165.0-100.9 130.2 25.7 -12.7 41.8 688 350 B K - 0 0 100 -2,-0.5 2,-0.2 -7,-0.0 7,-0.1 -0.966 12.0-141.6-125.1 124.3 24.8 -15.9 43.6 689 351 B S - 0 0 15 -2,-0.5 -13,-0.1 2,-0.1 6,-0.0 -0.528 12.3-139.2 -77.6 147.4 23.0 -18.9 42.1 690 352 B S S S+ 0 0 114 -2,-0.2 -1,-0.1 4,-0.0 -14,-0.0 0.695 83.2 91.3 -76.7 -18.7 20.5 -20.7 44.4 691 353 B N >> - 0 0 30 1,-0.1 4,-1.4 2,-0.0 3,-0.6 -0.680 69.1-152.2 -82.6 115.8 21.8 -24.0 43.0 692 354 B P H 3> S+ 0 0 95 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.706 94.4 57.1 -61.2 -23.0 24.8 -25.4 45.1 693 355 B N H >> S+ 0 0 32 2,-0.2 4,-0.9 1,-0.2 3,-0.5 0.878 108.4 45.8 -76.0 -38.4 26.3 -27.2 42.1 694 356 B L H <> S+ 0 0 1 -3,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.724 100.0 69.9 -72.2 -23.5 26.5 -23.9 40.1 695 357 B K H 3X S+ 0 0 134 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.852 96.3 54.0 -61.9 -31.4 28.0 -22.2 43.2 696 358 B V H < S+ 0 0 120 -4,-1.6 3,-0.9 1,-0.2 -2,-0.2 0.916 109.4 55.3 -69.7 -41.4 34.0 -20.2 42.5 700 362 B Q H >< S+ 0 0 4 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.843 99.9 60.0 -62.0 -34.8 35.9 -21.8 39.6 701 363 B A H >< S+ 0 0 2 -4,-1.8 3,-0.6 1,-0.3 -1,-0.3 0.800 98.6 59.0 -64.2 -28.8 35.4 -18.8 37.4 702 364 B R T << S+ 0 0 110 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.432 111.6 42.9 -78.1 -0.7 37.3 -16.7 40.1 703 365 B H T < S+ 0 0 62 -3,-1.8 2,-0.3 -4,-0.2 -1,-0.3 -0.455 92.9 106.2-142.3 67.7 40.2 -19.1 39.6 704 366 B A < - 0 0 0 -3,-0.6 -64,-0.2 -66,-0.2 -63,-0.1 -0.990 63.3-122.1-147.9 150.9 40.5 -19.6 35.9 705 367 B E E -f 640 0P 28 -66,-2.5 -64,-1.9 -2,-0.3 -2,-0.0 -0.830 32.7-121.6 -99.6 114.5 42.8 -18.4 33.0 706 368 B P E -f 641 0P 3 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 -0.214 28.2-109.9 -55.3 138.0 41.2 -16.5 30.2 707 369 B M - 0 0 18 -66,-1.8 -64,-0.1 1,-0.1 6,-0.0 -0.571 55.4 -89.1 -63.6 126.0 41.6 -18.1 26.8 708 370 B P - 0 0 4 0, 0.0 -1,-0.1 0, 0.0 -233,-0.1 -0.116 35.5-146.6 -47.0 131.1 44.0 -15.6 25.1 709 371 B N + 0 0 4 -232,-0.2 -262,-2.2 -3,-0.1 -261,-0.2 -0.024 61.3 107.7 -92.3 30.5 41.8 -12.9 23.4 710 372 B I S > S- 0 0 7 -263,-0.1 3,-1.7 -264,-0.1 4,-0.3 -0.795 77.8-118.9-111.3 148.3 44.2 -12.3 20.5 711 373 B P G > S+ 0 0 9 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.872 110.1 63.1 -51.6 -38.6 43.7 -13.4 16.9 712 374 B E G > S+ 0 0 21 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.739 84.2 76.9 -61.9 -21.4 46.9 -15.5 16.9 713 375 B M G X> S+ 0 0 4 -3,-1.7 3,-1.3 1,-0.3 4,-0.7 0.768 81.4 69.5 -61.5 -21.4 45.3 -17.8 19.5 714 376 B R H <> S+ 0 0 125 -3,-2.0 4,-0.5 -4,-0.3 -1,-0.3 0.780 94.2 55.8 -65.3 -28.4 43.2 -19.3 16.7 715 377 B Q H <4 S+ 0 0 6 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.541 99.1 62.4 -80.4 -7.9 46.4 -20.9 15.3 716 378 B V H <> S+ 0 0 0 -3,-1.3 4,-1.9 -4,-0.3 5,-0.2 0.769 89.7 65.9 -88.3 -29.2 47.1 -22.7 18.6 717 379 B W H X S+ 0 0 73 -4,-0.7 4,-2.7 -3,-0.2 -182,-0.2 0.951 99.3 43.7 -62.9 -57.8 44.1 -25.0 19.0 718 380 B E H X S+ 0 0 75 -4,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.908 115.9 46.6 -61.8 -45.3 44.4 -27.4 16.1 719 381 B P H > S+ 0 0 9 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.889 114.4 47.1 -66.4 -36.1 48.1 -28.1 16.5 720 382 B M H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.886 111.6 52.6 -68.8 -35.8 47.8 -28.5 20.3 721 383 B G H X S+ 0 0 15 -4,-2.7 4,-2.3 -5,-0.2 -1,-0.2 0.919 109.3 49.0 -61.0 -44.9 44.8 -30.8 19.7 722 384 B N H X S+ 0 0 26 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.888 109.4 52.2 -61.2 -39.8 46.9 -32.8 17.3 723 385 B A H X S+ 0 0 2 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.903 109.1 50.7 -63.6 -39.4 49.7 -33.0 19.9 724 386 B S H X S+ 0 0 2 -4,-2.3 4,-2.5 -191,-0.2 -2,-0.2 0.938 108.9 50.2 -65.4 -45.1 47.2 -34.3 22.4 725 387 B I H X S+ 0 0 11 -4,-2.3 4,-1.5 -192,-0.4 -2,-0.2 0.937 111.0 49.6 -56.9 -48.1 46.0 -36.9 20.1 726 388 B F H <>S+ 0 0 13 -4,-2.5 5,-3.3 1,-0.2 -1,-0.2 0.818 109.2 52.6 -62.3 -32.0 49.6 -38.1 19.4 727 389 B I H ><5S+ 0 0 2 -4,-1.9 3,-1.8 3,-0.2 -1,-0.2 0.922 107.2 51.2 -70.3 -42.1 50.3 -38.2 23.1 728 390 B S H 3<5S+ 0 0 4 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.802 108.9 53.5 -62.6 -29.2 47.3 -40.4 23.6 729 391 B N T 3<5S- 0 0 55 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.391 128.2 -97.3 -86.5 2.9 48.7 -42.6 20.9 730 392 B G T < 5 + 0 0 45 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.570 67.9 153.9 96.0 10.3 52.1 -43.0 22.6 731 393 B K < - 0 0 33 -5,-3.3 -1,-0.3 -6,-0.1 -154,-0.0 -0.446 60.4 -93.0 -71.9 146.4 54.1 -40.3 20.8 732 394 B N > - 0 0 69 1,-0.2 4,-2.4 -2,-0.1 5,-0.1 -0.412 36.5-140.9 -54.5 122.7 57.0 -38.9 22.8 733 395 B P H > S+ 0 0 3 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.887 96.9 56.7 -60.2 -40.2 55.5 -35.9 24.4 734 396 B K H > S+ 0 0 112 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.939 112.0 42.6 -56.1 -50.6 58.5 -33.6 24.1 735 397 B Q H > S+ 0 0 109 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.917 112.7 54.7 -59.6 -44.5 58.5 -34.2 20.3 736 398 B A H X S+ 0 0 1 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.926 114.1 39.6 -57.1 -45.6 54.8 -33.8 20.2 737 399 B L H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.816 112.9 55.3 -75.8 -31.6 55.0 -30.4 21.9 738 400 B D H X S+ 0 0 46 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.891 111.3 45.0 -66.3 -39.1 58.1 -29.3 19.9 739 401 B E H X S+ 0 0 57 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.905 111.4 52.3 -69.1 -44.4 56.2 -30.0 16.6 740 402 B A H X S+ 0 0 4 -4,-1.9 4,-2.6 -5,-0.3 5,-0.2 0.927 110.8 48.5 -57.9 -43.7 53.1 -28.3 17.8 741 403 B T H X S+ 0 0 13 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.918 111.8 47.6 -63.8 -46.8 55.2 -25.2 18.7 742 404 B N H X S+ 0 0 108 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.917 113.3 48.9 -59.7 -44.5 57.0 -25.1 15.4 743 405 B D H X S+ 0 0 39 -4,-2.8 4,-3.4 2,-0.2 5,-0.2 0.929 111.3 48.6 -63.3 -46.0 53.7 -25.5 13.5 744 406 B I H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.924 112.7 49.3 -58.5 -46.0 52.0 -22.8 15.5 745 407 B T H X S+ 0 0 49 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.931 114.7 44.7 -58.3 -47.6 55.0 -20.5 14.9 746 408 B Q H X S+ 0 0 74 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.885 112.9 49.7 -66.5 -42.2 55.0 -21.2 11.2 747 409 B N H X S+ 0 0 1 -4,-3.4 4,-2.2 1,-0.2 -1,-0.2 0.797 109.0 52.9 -71.1 -26.5 51.2 -20.9 10.8 748 410 B I H X S+ 0 0 8 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.857 105.4 54.5 -74.5 -35.8 51.3 -17.5 12.7 749 411 B K H < S+ 0 0 144 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.830 113.8 43.5 -65.4 -30.3 54.0 -16.2 10.2 750 412 B I H < S+ 0 0 14 -4,-1.3 -2,-0.2 -5,-0.1 -1,-0.1 0.971 122.4 32.3 -77.8 -57.7 51.7 -17.1 7.4 751 413 B L H < S+ 0 0 49 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.672 127.0 39.6 -79.0 -18.0 48.3 -15.8 8.6 752 414 B H < 0 0 42 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.1 -0.630 360.0 360.0-130.8 72.4 49.6 -12.9 10.6 753 415 B P 0 0 151 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 0.305 360.0 360.0 -90.0 360.0 52.5 -11.2 8.7