==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 05-MAY-10 3MWG . COMPND 2 MOLECULE: IRON-REGULATED ABC TRANSPORTER SIDEROPHORE-BINDIN . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR J.C.GRIGG,M.E.P.MURPHY . 550 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26329.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 398 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 3 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 . 26 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 34.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.7 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 7 1 2 2 2 4 0 0 3 1 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 2 6 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 1 3 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 . 1 0 0 2 0 0 0 0 1 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 54 A K 0 0 195 0, 0.0 2,-0.9 0, 0.0 19,-0.1 0.000 360.0 360.0 360.0 -39.7 4.5 -3.7 30.2 2 55 A R + 0 0 106 60,-0.1 62,-3.4 19,-0.1 63,-1.9 -0.820 360.0 178.2 -92.7 102.6 1.1 -2.0 29.6 3 56 A V E -a 65 0A 0 -2,-0.9 19,-1.9 17,-0.4 20,-1.4 -0.873 26.0-159.7-115.4 139.0 1.6 -0.4 26.2 4 57 A V E -ab 66 23A 0 61,-2.7 63,-3.0 -2,-0.4 2,-0.5 -0.964 13.2-159.1-110.9 126.2 -0.6 1.6 23.9 5 58 A T E -ab 67 24A 0 18,-2.0 20,-1.2 -2,-0.5 63,-0.2 -0.917 8.2-169.1-111.2 127.9 0.4 1.7 20.2 6 59 A L + 0 0 0 61,-2.4 2,-0.3 -2,-0.5 63,-0.1 0.247 68.0 48.6-106.5 9.1 -0.9 4.5 18.1 7 60 A Y S >> S- 0 0 0 60,-0.2 4,-1.8 1,-0.1 3,-0.9 -0.989 84.5-113.9-145.8 153.3 0.1 3.3 14.7 8 61 A Q H 3> S+ 0 0 14 -2,-0.3 4,-1.9 1,-0.3 5,-0.2 0.840 113.7 50.9 -47.1 -49.3 -0.3 -0.0 12.8 9 62 A G H 3> S+ 0 0 1 83,-0.3 4,-2.7 1,-0.2 247,-0.4 0.847 107.5 52.3 -64.8 -34.9 3.5 -0.7 12.7 10 63 A A H <> S+ 0 0 0 -3,-0.9 4,-2.5 2,-0.2 -1,-0.2 0.865 108.2 51.7 -68.8 -36.4 4.0 -0.1 16.4 11 64 A T H X S+ 0 0 9 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.913 112.3 46.2 -62.1 -43.6 1.2 -2.5 17.2 12 65 A D H X S+ 0 0 0 -4,-1.9 4,-2.7 241,-0.3 -2,-0.2 0.902 112.5 50.7 -68.5 -43.3 2.9 -5.2 15.0 13 66 A V H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 6,-0.2 0.906 107.1 53.6 -61.7 -41.4 6.3 -4.4 16.5 14 67 A A H <>S+ 0 0 0 -4,-2.5 5,-2.9 1,-0.2 3,-0.4 0.956 112.6 43.8 -57.6 -50.7 4.9 -4.8 20.1 15 68 A V H ><5S+ 0 0 11 -4,-2.0 3,-2.0 1,-0.2 -2,-0.2 0.923 111.0 55.0 -58.0 -45.5 3.5 -8.2 19.2 16 69 A S H 3<5S+ 0 0 21 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.764 106.8 51.4 -61.2 -28.6 6.8 -9.1 17.4 17 70 A L T 3<5S- 0 0 5 -4,-1.8 -1,-0.3 -3,-0.4 -2,-0.2 0.259 125.1-102.7 -86.7 6.4 8.7 -8.3 20.6 18 71 A G T < 5S+ 0 0 60 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.686 85.0 122.0 77.3 18.5 6.4 -10.6 22.7 19 72 A V < - 0 0 13 -5,-2.9 -2,-0.2 -6,-0.2 -1,-0.2 -0.946 52.3-149.7-115.4 118.4 4.4 -7.7 24.2 20 73 A K - 0 0 116 -2,-0.6 -17,-0.4 -3,-0.1 21,-0.1 -0.736 25.7-127.0 -81.5 120.5 0.6 -7.7 23.7 21 74 A P - 0 0 3 0, 0.0 -17,-0.2 0, 0.0 3,-0.1 -0.381 5.0-146.7 -67.0 144.4 -0.6 -4.0 23.7 22 75 A V S S+ 0 0 25 -19,-1.9 23,-2.7 1,-0.2 2,-0.3 0.747 88.6 19.6 -79.4 -25.0 -3.4 -3.2 26.1 23 76 A G E S+bc 4 45A 0 -20,-1.4 -18,-2.0 21,-0.2 2,-0.3 -0.989 70.5 168.8-142.3 144.3 -4.6 -0.6 23.6 24 77 A A E -bc 5 46A 1 21,-2.1 23,-2.7 -2,-0.3 24,-0.3 -0.969 36.6 -98.6-148.6 159.5 -4.0 -0.2 19.8 25 78 A V - 0 0 6 -20,-1.2 24,-0.2 -2,-0.3 -18,-0.1 -0.516 51.3 -90.3 -77.1 151.1 -5.5 1.9 17.0 26 79 A E - 0 0 41 22,-2.6 24,-0.5 -2,-0.2 7,-0.2 -0.302 45.8-105.9 -56.6 140.8 -8.0 0.4 14.6 27 80 A S - 0 0 4 5,-2.4 -1,-0.1 3,-0.1 4,-0.1 -0.311 22.5-122.9 -64.3 151.9 -6.7 -1.4 11.5 28 81 A W S S+ 0 0 90 224,-0.1 2,-0.3 2,-0.1 3,-0.1 0.807 92.8 4.2 -68.5 -32.5 -7.1 0.4 8.2 29 82 A T S S+ 0 0 22 1,-0.1 -2,-0.0 3,-0.0 -1,-0.0 -0.848 118.3 47.3-142.6 172.5 -9.1 -2.5 6.7 30 83 A Q S > S- 0 0 88 -2,-0.3 3,-0.8 1,-0.1 -3,-0.1 0.894 107.3-117.9 54.3 40.4 -10.3 -5.9 8.1 31 84 A K T 3 S+ 0 0 118 1,-0.3 -1,-0.1 -3,-0.1 -3,-0.1 -0.195 79.2 13.1 -63.3 145.0 -11.6 -3.7 10.9 32 85 A P T 3 S+ 0 0 68 0, 0.0 -5,-2.4 0, 0.0 2,-0.4 -0.999 133.7 7.5 -90.2 -9.0 -11.0 -3.6 13.8 33 86 A K S < S- 0 0 40 -3,-0.8 5,-0.1 -7,-0.2 -7,-0.1 -0.998 79.5-107.1-138.8 129.4 -7.9 -5.8 13.7 34 87 A F >> - 0 0 5 -2,-0.4 4,-1.5 1,-0.1 3,-1.4 -0.219 28.8-123.5 -53.9 141.1 -6.0 -7.2 10.7 35 88 A E T 34 S+ 0 0 108 1,-0.3 4,-0.4 2,-0.2 3,-0.3 0.864 108.0 60.3 -51.6 -44.3 -6.5 -10.9 10.2 36 89 A Y T 34 S+ 0 0 83 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.697 122.0 20.8 -62.9 -18.7 -2.8 -11.7 10.3 37 90 A I T X4 S+ 0 0 5 -3,-1.4 3,-1.3 2,-0.1 4,-0.4 0.444 90.5 100.8-129.6 -5.0 -2.5 -10.3 13.9 38 91 A K G >< S+ 0 0 86 -4,-1.5 3,-0.8 -3,-0.3 -3,-0.1 0.781 81.5 56.7 -62.8 -29.1 -5.9 -10.3 15.4 39 92 A N G > S+ 0 0 101 -4,-0.4 3,-0.6 1,-0.2 -1,-0.3 0.745 105.2 52.6 -73.3 -22.8 -5.2 -13.5 17.4 40 93 A D G < S+ 0 0 53 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.475 108.4 53.0 -85.1 -4.2 -2.2 -11.8 19.0 41 94 A L G X + 0 0 6 -3,-0.8 3,-1.4 -4,-0.4 -1,-0.2 -0.077 68.3 141.7-120.3 34.4 -4.5 -8.9 20.0 42 95 A K T < S+ 0 0 156 -3,-0.6 -1,-0.1 1,-0.3 -2,-0.1 0.854 80.9 18.6 -55.8 -51.6 -7.3 -10.8 21.9 43 96 A D T 3 S+ 0 0 162 -3,-0.1 2,-0.3 -22,-0.1 -1,-0.3 0.182 90.9 133.3-106.6 22.0 -8.1 -8.5 24.7 44 97 A T < - 0 0 10 -3,-1.4 2,-0.4 -21,-0.1 -21,-0.2 -0.555 55.1-131.4 -68.9 125.4 -6.4 -5.3 23.2 45 98 A K E -c 23 0A 101 -23,-2.7 -21,-2.1 -2,-0.3 2,-0.6 -0.690 13.7-129.3 -78.7 127.6 -8.8 -2.3 23.5 46 99 A I E -c 24 0A 41 -2,-0.4 -21,-0.2 -23,-0.2 3,-0.1 -0.688 20.1-166.5 -75.1 118.5 -9.2 -0.4 20.2 47 100 A V - 0 0 0 -23,-2.7 7,-3.3 -2,-0.6 2,-0.2 0.105 48.6 -84.5 -97.0 23.0 -8.5 3.2 21.2 48 101 A G E -J 53 0B 23 -24,-0.3 -22,-2.6 5,-0.3 -1,-0.3 -0.621 68.8 -29.2 110.5-169.7 -10.0 4.8 18.0 49 102 A Q E > -J 52 0B 108 3,-0.5 3,-1.8 -24,-0.2 -22,-0.1 -0.584 54.5-116.5 -92.6 146.4 -8.7 5.5 14.6 50 103 A E T 3 S+ 0 0 2 -24,-0.5 -1,-0.1 1,-0.3 -23,-0.0 0.817 112.2 57.5 -53.4 -37.3 -5.1 6.3 13.8 51 104 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.3 0, 0.0 -3,-0.0 0.751 130.0 7.4 -63.5 -22.2 -5.8 9.9 12.6 52 105 A A E < S-J 49 0B 77 -3,-1.8 -3,-0.5 2,-0.0 -2,-0.2 -0.425 77.2-164.4-160.2 72.8 -7.4 10.8 15.9 53 106 A P E -J 48 0B 13 0, 0.0 2,-0.7 0, 0.0 -5,-0.3 -0.296 34.6-103.9 -65.1 152.2 -7.1 8.2 18.7 54 107 A N > - 0 0 78 -7,-3.3 4,-1.8 1,-0.2 5,-0.1 -0.673 28.3-161.6 -84.2 113.6 -9.4 8.7 21.7 55 108 A L H > S+ 0 0 39 -2,-0.7 4,-2.7 1,-0.2 -1,-0.2 0.845 88.0 54.7 -67.8 -36.8 -7.3 10.1 24.5 56 109 A E H > S+ 0 0 121 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.929 107.4 50.8 -61.3 -46.2 -9.9 9.2 27.3 57 110 A E H > S+ 0 0 46 2,-0.2 4,-1.2 1,-0.2 -2,-0.2 0.891 111.8 48.2 -57.7 -41.5 -9.8 5.5 26.1 58 111 A I H < S+ 0 0 0 -4,-1.8 3,-0.4 -11,-0.2 4,-0.2 0.928 112.0 49.9 -63.5 -45.4 -6.0 5.6 26.3 59 112 A S H >< S+ 0 0 35 -4,-2.7 3,-1.9 1,-0.2 -2,-0.2 0.926 105.5 55.6 -59.9 -45.3 -6.2 7.2 29.8 60 113 A K H 3< S+ 0 0 126 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.811 99.4 62.1 -58.3 -31.1 -8.6 4.6 31.1 61 114 A L T 3< S- 0 0 28 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.507 97.2-141.1 -73.5 -5.9 -6.2 1.8 30.1 62 115 A K < - 0 0 151 -3,-1.9 -3,-0.1 -4,-0.2 -2,-0.1 0.886 27.3-164.1 42.8 59.9 -3.6 3.1 32.5 63 116 A P - 0 0 11 0, 0.0 -60,-0.2 0, 0.0 3,-0.1 -0.223 28.1-151.7 -70.5 159.1 -0.6 2.4 30.2 64 117 A D S S+ 0 0 84 -62,-3.4 2,-0.3 1,-0.3 -61,-0.2 0.583 87.2 20.9 -92.1 -21.3 3.0 2.3 31.3 65 118 A L E -a 3 0A 9 -63,-1.9 -61,-2.7 19,-0.1 2,-0.4 -0.978 61.4-160.7-151.8 136.0 4.1 3.4 27.8 66 119 A I E -ad 4 86A 0 19,-2.3 21,-2.9 -2,-0.3 2,-0.6 -0.961 10.9-153.6-113.9 130.8 2.5 5.1 24.8 67 120 A V E +ad 5 87A 0 -63,-3.0 -61,-2.4 -2,-0.4 21,-0.2 -0.943 27.9 168.4-105.5 113.4 4.1 4.7 21.3 68 121 A A E - d 0 88A 0 19,-3.5 21,-1.2 -2,-0.6 2,-0.3 -0.565 25.3-138.1-113.2 174.2 3.2 7.8 19.2 69 122 A S E > - d 0 89A 0 19,-0.2 4,-2.4 -2,-0.2 21,-0.2 -0.966 16.8-131.8-133.4 153.2 4.3 9.2 15.9 70 123 A K H > S+ 0 0 62 19,-2.3 4,-1.5 -2,-0.3 20,-0.2 0.903 106.8 57.8 -66.6 -40.5 5.0 12.8 14.9 71 124 A V H 4 S+ 0 0 86 19,-1.3 -1,-0.2 18,-0.3 20,-0.1 0.848 121.3 23.3 -64.5 -34.8 2.9 12.4 11.7 72 125 A R H 4 S+ 0 0 88 1,-0.1 3,-0.2 2,-0.1 -1,-0.2 0.800 133.2 30.7 -94.9 -36.9 -0.3 11.3 13.6 73 126 A N H >< S+ 0 0 2 -4,-2.4 3,-2.6 1,-0.2 4,-0.4 0.297 73.7 117.6-116.9 9.2 0.0 12.7 17.1 74 127 A E G >< S+ 0 0 98 -4,-1.5 3,-0.7 1,-0.3 -1,-0.2 0.818 79.1 52.6 -46.0 -39.1 2.1 15.9 16.8 75 128 A K G 3 S+ 0 0 194 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.552 113.2 42.0 -85.4 -1.1 -0.8 18.0 18.1 76 129 A V G X> S+ 0 0 31 -3,-2.6 4,-2.5 2,-0.1 3,-0.9 0.217 70.7 113.4-125.9 13.8 -1.4 15.9 21.2 77 130 A Y H <> S+ 0 0 8 -3,-0.7 4,-2.5 -4,-0.4 5,-0.2 0.890 79.7 55.5 -52.0 -42.8 2.1 15.1 22.6 78 131 A D H 34 S+ 0 0 20 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.821 111.8 44.0 -58.1 -32.3 1.4 17.3 25.7 79 132 A Q H <> S+ 0 0 85 -3,-0.9 4,-0.9 2,-0.2 3,-0.4 0.896 113.3 48.3 -84.3 -43.1 -1.8 15.3 26.4 80 133 A L H >X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 3,-0.9 0.903 109.8 52.7 -59.1 -44.1 -0.3 11.8 25.8 81 134 A S H 3< S+ 0 0 3 -4,-2.5 284,-1.6 1,-0.3 -1,-0.2 0.693 102.7 59.6 -77.5 -12.0 2.7 12.5 28.0 82 135 A K H 34 S+ 0 0 90 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.779 109.5 44.4 -71.5 -31.0 0.4 13.6 30.8 83 136 A I H << S- 0 0 50 -4,-0.9 -2,-0.2 -3,-0.9 -3,-0.1 0.911 130.5 -24.6 -85.3 -44.3 -1.1 10.1 30.8 84 137 A A S < S- 0 0 3 -4,-2.2 -1,-0.3 279,-0.1 279,-0.1 -0.983 82.9 -65.4-161.5 158.0 2.1 8.0 30.5 85 138 A P - 0 0 21 0, 0.0 -19,-2.3 0, 0.0 2,-0.4 -0.319 60.1-154.8 -48.2 130.2 5.7 8.0 29.4 86 139 A T E -dE 66 363A 1 277,-2.0 277,-1.8 -21,-0.2 2,-0.3 -0.944 15.6-167.3-123.0 132.1 5.5 8.5 25.6 87 140 A V E -d 67 0A 1 -21,-2.9 -19,-3.5 -2,-0.4 2,-0.3 -0.838 12.4-162.6-113.1 160.0 7.9 7.6 22.8 88 141 A S E -d 68 0A 2 270,-1.5 2,-0.3 -2,-0.3 -19,-0.2 -0.992 18.8-162.8-145.1 143.7 7.7 8.7 19.2 89 142 A T E -d 69 0A 11 -21,-1.2 -19,-2.3 -2,-0.3 -18,-0.3 -0.881 30.6-127.5-111.2 155.2 9.0 8.0 15.7 90 143 A D S S+ 0 0 61 -2,-0.3 -19,-1.3 -21,-0.2 2,-0.2 0.914 91.2 25.8 -68.2 -38.3 8.7 10.7 13.0 91 144 A T S S- 0 0 27 -21,-0.1 -2,-0.1 -22,-0.1 -21,-0.1 -0.646 71.2-129.6-120.9 171.3 6.9 8.3 10.6 92 145 A V S S+ 0 0 26 -2,-0.2 -83,-0.3 1,-0.1 -82,-0.1 0.519 98.4 54.0 -95.8 -6.4 4.7 5.2 10.8 93 146 A F S S+ 0 0 28 1,-0.1 2,-1.8 -84,-0.1 3,-0.2 0.457 70.8 96.5-113.4 -5.2 6.6 3.0 8.3 94 147 A K >> + 0 0 73 1,-0.2 4,-1.8 2,-0.1 3,-1.1 -0.560 48.8 174.4 -89.5 72.1 10.3 2.9 9.4 95 148 A F H 3> S+ 0 0 4 -2,-1.8 4,-2.5 1,-0.3 -1,-0.2 0.689 70.4 60.8 -60.1 -24.0 9.8 -0.4 11.2 96 149 A K H 3> S+ 0 0 43 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.890 108.9 43.1 -68.8 -41.5 13.5 -0.7 12.0 97 150 A D H <> S+ 0 0 82 -3,-1.1 4,-2.5 2,-0.2 5,-0.2 0.843 113.8 52.2 -66.7 -35.4 13.4 2.5 14.0 98 151 A T H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 5,-0.3 0.949 111.0 48.0 -65.5 -45.6 10.1 1.5 15.6 99 152 A T H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.919 114.8 44.1 -59.4 -49.2 11.7 -1.8 16.6 100 153 A K H X S+ 0 0 112 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.946 115.4 47.5 -63.0 -53.5 14.9 -0.2 18.1 101 154 A L H X S+ 0 0 18 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.899 117.2 42.0 -51.5 -46.7 13.0 2.5 19.9 102 155 A X H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 6,-0.4 0.885 109.1 59.4 -76.0 -38.5 10.4 0.1 21.4 103 156 A G H X>S+ 0 0 0 -4,-2.7 5,-2.7 -5,-0.3 4,-0.6 0.955 112.4 40.4 -44.7 -57.5 13.1 -2.5 22.2 104 157 A K H ><5S+ 0 0 122 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.957 116.4 49.6 -56.9 -51.6 14.7 0.2 24.4 105 158 A A H 3<5S+ 0 0 28 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.789 116.6 40.0 -64.3 -31.2 11.4 1.4 25.8 106 159 A L H 3<5S- 0 0 27 -4,-2.9 -1,-0.3 -5,-0.1 -2,-0.2 0.362 109.9-112.8 -97.8 2.7 10.1 -2.1 26.7 107 160 A G T <<5S+ 0 0 61 -3,-1.3 -3,-0.2 -4,-0.6 3,-0.2 0.870 85.6 121.6 61.2 33.9 13.4 -3.5 28.1 108 161 A K >< + 0 0 59 -5,-2.7 4,-2.7 -6,-0.4 -4,-0.2 -0.226 20.7 134.0-115.5 41.3 13.3 -5.8 25.1 109 162 A E H > S+ 0 0 95 -6,-0.4 4,-2.4 1,-0.2 -5,-0.1 0.888 73.3 46.7 -64.4 -42.9 16.6 -4.8 23.5 110 163 A K H > S+ 0 0 125 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.892 112.3 50.9 -64.5 -42.8 17.9 -8.3 22.9 111 164 A E H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.934 111.2 49.1 -58.6 -47.5 14.5 -9.3 21.3 112 165 A A H X S+ 0 0 4 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R - 0 0 51 3,-1.9 72,-0.3 -2,-0.4 73,-0.1 -0.398 41.5 -89.9-118.1-165.2 11.6 44.7 39.8 426 202 B A S S+ 0 0 20 -2,-0.1 71,-0.1 1,-0.1 -1,-0.0 0.961 116.8 11.0 -77.7 -52.7 13.7 47.2 37.9 427 203 B D S S+ 0 0 124 70,-0.0 2,-0.2 -3,-0.0 -1,-0.1 0.487 131.1 16.7-108.2 -6.8 11.1 48.8 35.6 428 204 B H - 0 0 8 38,-0.0 -3,-1.9 39,-0.0 2,-0.4 -0.826 69.0-110.6-148.9-176.4 7.8 47.5 37.0 429 205 B T E -RS 424 465F 0 36,-1.8 36,-1.8 -2,-0.2 2,-0.4 -0.999 28.0-149.1-130.4 130.9 6.0 45.8 40.0 430 206 B R E -RS 423 464F 57 -7,-3.1 -7,-2.5 -2,-0.4 2,-0.5 -0.789 8.4-157.5-102.8 139.5 4.7 42.3 40.0 431 207 B I E -RS 422 463F 0 32,-1.5 32,-2.3 -2,-0.4 2,-1.9 -0.978 22.4-136.5-104.9 125.6 1.7 40.7 41.8 432 208 B Y + 0 0 8 -11,-3.6 30,-0.2 -2,-0.5 6,-0.2 -0.506 40.5 162.4 -84.0 73.0 2.2 36.9 42.1 433 209 B A - 0 0 1 -2,-1.9 28,-0.2 28,-0.1 -1,-0.2 0.975 62.7 -2.3 -56.9 -85.3 -1.4 36.0 41.2 434 210 B G S > S+ 0 0 4 26,-0.5 4,-1.2 27,-0.3 27,-0.2 0.390 100.0 85.7 -76.0-137.6 -1.6 32.4 40.1 435 211 B G H > S- 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271 B K H X S+ 0 0 150 -4,-1.5 4,-1.5 -3,-0.3 -1,-0.2 0.729 116.6 58.1 -74.4 -21.0 15.7 49.0 45.2 496 272 B K H X S+ 0 0 107 -4,-1.4 4,-1.8 -5,-0.2 -2,-0.2 0.881 108.0 44.8 -70.6 -40.6 15.1 52.3 43.4 497 273 B T H X S+ 0 0 13 -4,-2.5 4,-1.6 -72,-0.3 5,-0.2 0.855 109.4 54.4 -74.0 -38.3 11.6 51.1 42.3 498 274 B E H X S+ 0 0 35 -4,-1.8 4,-2.5 1,-0.2 3,-0.3 0.924 112.3 46.1 -56.1 -44.4 10.8 49.7 45.8 499 275 B S H X S+ 0 0 71 -4,-1.5 4,-1.0 1,-0.2 -2,-0.2 0.863 110.2 54.1 -64.6 -39.4 11.6 53.2 47.1 500 276 B E H < S+ 0 0 83 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.758 117.3 35.6 -65.2 -27.6 9.6 54.8 44.3 501 277 B W H >< S+ 0 0 12 -4,-1.6 3,-0.5 -3,-0.3 6,-0.4 0.753 111.1 55.5-104.4 -30.3 6.4 52.8 45.2 502 278 B T H 3< S+ 0 0 45 -4,-2.5 -3,-0.2 1,-0.2 -2,-0.2 0.711 106.5 56.4 -72.3 -20.6 6.6 52.6 49.0 503 279 B S T 3< S+ 0 0 83 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.619 87.8 106.4 -78.8 -17.4 6.8 56.4 49.0 504 280 B S S <> S- 0 0 11 -3,-0.5 4,-2.0 1,-0.1 3,-0.3 -0.360 76.6-128.8 -72.7 145.1 3.5 56.6 47.0 505 281 B K H > S+ 0 0 158 1,-0.2 4,-0.6 2,-0.2 -1,-0.1 0.681 108.4 53.9 -65.0 -20.1 0.3 57.7 48.7 506 282 B E H 4 S+ 0 0 53 2,-0.2 4,-0.4 1,-0.1 -1,-0.2 0.802 105.7 49.9 -86.9 -35.2 -1.5 54.6 47.4 507 283 B W H >4 S+ 0 0 20 -6,-0.4 3,-1.0 -3,-0.3 6,-0.2 0.903 113.1 48.9 -64.2 -42.2 1.0 52.1 48.8 508 284 B K H 3< S+ 0 0 126 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.763 105.5 59.5 -66.6 -25.8 0.6 54.0 52.1 509 285 B N T 3< S+ 0 0 109 -4,-0.6 -1,-0.2 -5,-0.2 -2,-0.2 0.576 80.8 114.6 -79.1 -11.2 -3.2 53.7 51.7 510 286 B L S <> S- 0 0 3 -3,-1.0 4,-2.1 -4,-0.4 5,-0.3 -0.278 72.9-126.3 -64.5 146.8 -3.2 49.9 51.6 511 287 B D H > S+ 0 0 74 1,-0.2 4,-1.6 2,-0.2 -34,-0.1 0.889 109.1 45.5 -60.1 -42.0 -4.9 48.0 54.4 512 288 B A H 4>S+ 0 0 0 -36,-0.8 5,-3.6 2,-0.2 -1,-0.2 0.833 110.9 52.1 -73.2 -36.5 -1.8 45.9 55.2 513 289 B V H >45S+ 0 0 34 -6,-0.2 3,-1.6 3,-0.2 -2,-0.2 0.975 112.5 43.3 -64.7 -54.6 0.6 48.8 55.1 514 290 B K H 3<5S+ 0 0 124 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.876 114.6 51.7 -58.3 -40.4 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61.7 -60.4 -25.4 12.3 34.2 45.8 525 301 B I H 4>S+ 0 0 11 3,-0.2 5,-2.3 4,-0.2 6,-0.4 0.937 113.4 36.0 -63.9 -47.3 13.8 30.7 45.4 526 302 B T H 45S+ 0 0 11 -3,-0.4 -2,-0.2 1,-0.2 13,-0.2 0.908 123.0 44.2 -69.6 -41.9 11.4 29.4 48.0 527 303 B W H <5S- 0 0 0 -4,-2.6 -90,-0.5 11,-0.1 -2,-0.2 0.553 138.7 -18.3 -88.4 -10.1 8.5 31.7 47.0 528 304 B N T <5S+ 0 0 40 -4,-1.5 -3,-0.2 -5,-0.2 3,-0.2 0.416 118.2 61.2-154.1 -51.0 8.8 31.2 43.2 529 305 B L T > S+ 0 0 11 -247,-0.4 3,-1.8 2,-0.2 4,-0.9 0.961 115.5 56.5 -74.1 -53.0 8.2 19.9 46.7 534 310 B K H 3> S+ 0 0 80 1,-0.3 4,-1.3 2,-0.2 3,-0.2 0.808 103.4 55.9 -53.3 -37.7 10.9 20.9 49.1 535 311 B S H 3> S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.728 94.7 66.9 -68.5 -23.5 10.0 24.6 48.9 536 312 B S H <> S+ 0 0 0 -3,-1.8 4,-1.8 -4,-0.4 -1,-0.2 0.942 103.4 44.8 -64.1 -46.2 6.3 24.0 49.9 537 313 B L H X S+ 0 0 39 -4,-0.9 4,-2.0 -3,-0.2 -1,-0.2 0.902 115.5 47.7 -62.4 -42.2 7.3 23.0 53.4 538 314 B K H X S+ 0 0 111 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.807 107.7 56.4 -69.3 -32.9 9.7 26.0 53.7 539 315 B L H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.913 108.0 47.2 -63.3 -44.3 7.1 28.4 52.3 540 316 B I H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 3,-0.4 0.937 111.8 50.9 -63.4 -44.0 4.7 27.4 55.1 541 317 B D H X S+ 0 0 55 -4,-2.0 4,-2.2 1,-0.3 -2,-0.2 0.849 107.3 53.8 -60.7 -37.2 7.6 27.8 57.6 542 318 B D H X S+ 0 0 18 -4,-2.2 4,-0.9 2,-0.2 -1,-0.3 0.814 106.7 53.3 -61.9 -32.6 8.2 31.2 56.1 543 319 B L H X S+ 0 0 0 -4,-1.4 4,-1.2 -3,-0.4 6,-0.3 0.920 110.5 45.5 -72.3 -45.7 4.5 31.9 56.8 544 320 B Y H >X>S+ 0 0 16 -4,-2.2 4,-1.8 1,-0.2 3,-1.6 0.995 114.7 46.1 -51.0 -68.9 4.8 31.0 60.5 545 321 B E H 3<5S+ 0 0 151 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.653 116.6 47.2 -55.3 -19.1 8.0 32.9 61.2 546 322 B K H 3<5S+ 0 0 69 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.656 120.7 33.3 -97.1 -18.3 6.6 35.9 59.3 547 323 B L H <<5S- 0 0 6 -3,-1.6 -2,-0.2 -4,-1.2 -3,-0.1 0.389 99.0-126.2-116.7 -1.4 3.1 36.1 61.0 548 324 B N T <5 + 0 0 135 -4,-1.8 2,-0.2 1,-0.2 -3,-0.2 0.592 45.9 170.1 62.1 16.9 4.1 34.8 64.5 549 325 B I < - 0 0 11 -5,-0.7 -1,-0.2 -6,-0.3 2,-0.2 -0.392 25.5-141.0 -59.1 119.5 1.4 32.1 64.3 550 326 B E 0 0 169 -144,-0.2 -140,-0.2 -2,-0.2 -141,-0.1 -0.553 360.0 360.0 -79.0 151.4 1.9 29.7 67.2 551 327 B K 0 0 169 -2,-0.2 -1,-0.1 -142,-0.1 -144,-0.1 0.418 360.0 360.0 -66.2 360.0 1.3 26.0 66.6