==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 30-JUL-07 2QRY . COMPND 2 MOLECULE: THIAMINE-BINDING PERIPLASMIC PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.E.EALICK,E.V.SORIANO . 1245 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48807.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 867 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 88 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 120 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 2 0.2 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 . 88 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 365 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 12 2 4 3 1 11 3 8 0 0 4 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 12 0 4 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 PARALLEL BRIDGES PER LADDER . 5 4 4 2 6 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 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 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 19 A K 0 0 103 0, 0.0 31,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -47.9 -6.3 64.5 88.0 2 20 A P - 0 0 6 0, 0.0 31,-2.9 0, 0.0 2,-0.3 -0.444 360.0-124.8 -67.1 145.7 -6.2 66.8 91.0 3 21 A V E -a 33 0A 40 29,-0.2 2,-0.5 -2,-0.1 31,-0.2 -0.709 18.6-163.8 -97.3 143.3 -3.1 65.9 93.2 4 22 A L E -a 34 0A 0 29,-2.3 31,-2.8 -2,-0.3 2,-0.5 -0.939 15.4-153.6-125.1 104.5 -3.2 65.0 96.9 5 23 A T E -a 35 0A 18 -2,-0.5 54,-2.8 52,-0.3 55,-1.9 -0.702 11.2-171.8 -84.8 121.0 0.3 65.3 98.4 6 24 A V E -ab 36 60A 0 29,-3.0 31,-2.3 -2,-0.5 2,-0.2 -0.907 11.5-150.7-120.0 107.5 1.0 63.1 101.4 7 25 A Y E +ab 37 61A 1 53,-2.4 55,-3.7 -2,-0.6 2,-0.3 -0.518 35.2 144.6 -71.3 136.0 4.2 63.5 103.4 8 26 A T E -a 38 0A 0 29,-2.4 31,-1.8 -2,-0.2 32,-0.9 -0.944 46.9 -83.3-159.7 176.6 5.3 60.2 105.1 9 27 A Y >> - 0 0 17 53,-0.4 4,-1.5 -2,-0.3 3,-0.8 -0.452 43.0-106.2 -88.2 165.4 8.3 58.1 106.1 10 28 A D H 3> S+ 0 0 69 1,-0.2 4,-1.2 2,-0.2 7,-0.2 0.830 112.6 56.1 -62.6 -39.1 10.2 55.8 103.8 11 29 A S H 34 S+ 0 0 21 1,-0.2 -1,-0.2 2,-0.2 8,-0.2 0.734 108.1 52.3 -68.6 -18.1 9.1 52.4 105.1 12 30 A F H <4 S+ 0 0 0 -3,-0.8 7,-2.5 5,-0.2 -2,-0.2 0.950 115.8 35.9 -80.2 -50.7 5.5 53.4 104.5 13 31 A A H < S+ 0 0 25 -4,-1.5 -2,-0.2 6,-0.2 -1,-0.2 0.522 92.2 125.0 -79.4 -5.5 5.9 54.5 100.9 14 32 A A S >< S- 0 0 14 -4,-1.2 3,-2.0 -5,-0.2 5,-0.2 -0.134 77.7-113.7 -54.4 149.7 8.4 51.7 100.2 15 33 A D T 3 S+ 0 0 143 1,-0.3 -1,-0.1 4,-0.1 -4,-0.1 0.819 123.1 44.5 -54.4 -30.0 7.6 49.4 97.3 16 34 A W T 3 S+ 0 0 189 4,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.474 104.5 82.2 -94.1 -2.2 7.3 46.7 100.0 17 35 A G S < S- 0 0 6 -3,-2.0 4,-0.4 -7,-0.2 244,-0.2 -0.015 98.9 -92.0 -87.5-165.4 5.3 48.9 102.3 18 36 A P S > S+ 0 0 0 0, 0.0 4,-3.0 0, 0.0 3,-0.4 0.725 102.7 90.6 -82.6 -20.1 1.5 49.7 102.3 19 37 A G H > S+ 0 0 1 -7,-2.5 4,-3.4 1,-0.2 5,-0.2 0.878 84.6 45.3 -38.5 -69.7 1.9 52.8 100.2 20 38 A P H > S+ 0 0 51 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.860 117.6 47.3 -46.9 -42.2 1.5 51.2 96.7 21 39 A V H > S+ 0 0 74 -3,-0.4 4,-1.9 -4,-0.4 -2,-0.2 0.948 114.6 43.9 -66.6 -51.4 -1.5 49.3 97.9 22 40 A V H X S+ 0 0 0 -4,-3.0 4,-2.0 2,-0.2 5,-0.2 0.894 111.9 56.7 -61.3 -40.4 -3.2 52.3 99.6 23 41 A K H >X S+ 0 0 65 -4,-3.4 4,-3.0 -5,-0.3 3,-0.6 0.971 110.8 39.1 -56.3 -61.0 -2.4 54.5 96.7 24 42 A K H 3X S+ 0 0 147 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.830 115.4 55.2 -61.8 -30.5 -4.1 52.4 94.0 25 43 A A H 3< S+ 0 0 27 -4,-1.9 4,-0.5 -5,-0.2 -1,-0.2 0.812 113.4 40.7 -72.0 -30.5 -7.0 51.6 96.4 26 44 A F H - 0 0 25 -2,-0.3 4,-2.2 -32,-0.2 102,-0.1 -0.418 61.0 -83.7 -82.4 164.6 11.4 60.0 109.4 42 60 A G H > S+ 0 0 4 1,-0.2 4,-0.9 2,-0.2 3,-0.4 0.835 126.1 33.8 -35.1 -66.6 8.5 60.3 112.0 43 61 A V H >> S+ 0 0 5 99,-0.7 4,-1.5 1,-0.2 3,-0.5 0.899 116.7 57.0 -65.0 -38.7 9.7 63.1 114.3 44 62 A S H 3> S+ 0 0 0 98,-2.1 4,-2.9 1,-0.2 5,-0.3 0.796 92.8 69.5 -62.8 -28.9 11.4 64.9 111.4 45 63 A L H 3X S+ 0 0 2 -4,-2.2 4,-2.2 -3,-0.4 -1,-0.2 0.951 103.6 43.6 -53.9 -48.2 8.2 65.0 109.5 46 64 A L H X S+ 0 0 2 -4,-2.9 4,-1.2 1,-0.2 3,-0.7 0.918 111.0 49.1 -70.7 -41.6 10.2 69.9 108.5 49 67 A L H 3X S+ 0 0 1 -4,-2.2 4,-2.2 -5,-0.3 3,-0.3 0.880 105.9 57.6 -64.5 -38.1 6.6 70.9 108.2 50 68 A R H 3< S+ 0 0 55 -4,-2.5 568,-1.4 1,-0.2 -1,-0.3 0.732 110.8 44.4 -64.6 -21.5 7.1 73.5 111.0 51 69 A X H << S+ 0 0 6 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.2 0.641 110.6 52.2 -96.7 -17.4 9.8 75.0 108.7 52 70 A E H >< S+ 0 0 5 -4,-1.2 3,-1.9 -3,-0.3 -2,-0.2 0.797 83.7 172.7 -84.5 -31.9 7.8 74.9 105.5 53 71 A G G >< - 0 0 5 -4,-2.2 3,-1.5 1,-0.3 -1,-0.2 -0.276 68.2 -21.2 58.6-142.4 4.9 76.6 107.1 54 72 A K G 3 S+ 0 0 150 1,-0.3 -1,-0.3 -4,-0.1 428,-0.1 0.536 132.9 72.8 -78.0 -1.8 2.1 77.6 104.7 55 73 A N G < S+ 0 0 68 -3,-1.9 -1,-0.3 426,-0.2 -2,-0.2 0.534 74.4 118.6 -83.0 -8.5 4.7 77.3 101.9 56 74 A S < - 0 0 20 -3,-1.5 427,-0.1 -4,-0.2 -7,-0.0 -0.236 59.8-151.0 -58.0 145.2 4.5 73.5 102.4 57 75 A K + 0 0 78 425,-0.1 -52,-0.3 178,-0.1 2,-0.2 0.420 61.9 110.9 -99.3 3.4 3.2 71.5 99.5 58 76 A A - 0 0 3 1,-0.1 -52,-0.2 -54,-0.1 3,-0.1 -0.523 42.0-177.4 -81.6 142.8 1.8 68.8 101.7 59 77 A D S S+ 0 0 16 -54,-2.8 173,-2.2 1,-0.4 2,-0.3 0.681 79.8 18.3-102.9 -33.6 -2.0 68.3 102.0 60 78 A V E -bC 6 231A 0 -55,-1.9 -53,-2.4 171,-0.2 2,-0.6 -0.998 63.2-148.9-141.7 142.2 -1.6 65.5 104.6 61 79 A V E -bC 7 230A 1 169,-2.1 169,-1.0 -2,-0.3 2,-0.5 -0.948 20.6-172.5-112.1 110.4 1.2 64.4 106.9 62 80 A L E + C 0 229A 0 -55,-3.7 -53,-0.4 -2,-0.6 167,-0.2 -0.905 59.9 44.3-106.5 121.6 1.0 60.6 107.5 63 81 A G E + 0 0 0 165,-2.2 -1,-0.2 -2,-0.5 166,-0.2 0.571 68.7 120.8 126.9 9.9 3.4 59.1 110.0 64 82 A L E - C 0 228A 3 164,-1.5 164,-2.4 -3,-0.4 2,-0.3 -0.345 47.3-151.8 -86.9-178.7 3.4 61.3 113.2 65 83 A D E >> - C 0 227A 0 162,-0.3 3,-2.3 -2,-0.1 4,-0.6 -0.901 30.7 -77.2-148.9-179.2 2.3 59.5 116.3 66 84 A N G >4 S+ 0 0 3 160,-1.6 3,-0.5 1,-0.3 4,-0.3 0.743 120.7 59.0 -50.9 -30.7 0.7 59.8 119.8 67 85 A N G 34 S+ 0 0 3 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.614 107.5 45.7 -78.1 -11.5 3.9 61.3 121.3 68 86 A L G <> S+ 0 0 0 -3,-2.3 4,-2.7 2,-0.1 -1,-0.2 0.431 80.7 101.5-110.2 -0.8 3.9 64.2 118.9 69 87 A L H S+ 0 0 69 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.943 115.2 48.9 -56.3 -50.6 0.7 68.2 121.5 71 89 A A H > S+ 0 0 15 218,-0.2 4,-0.5 -4,-0.2 -1,-0.2 0.882 113.5 48.0 -56.8 -42.1 3.7 69.5 119.6 72 90 A A H >X>S+ 0 0 0 -4,-2.7 3,-0.9 2,-0.2 4,-0.7 0.952 113.4 44.3 -66.3 -52.1 1.8 69.2 116.3 73 91 A S H ><5S+ 0 0 65 -4,-2.9 3,-1.3 1,-0.3 -2,-0.2 0.895 106.3 59.6 -62.7 -41.5 -1.4 70.9 117.4 74 92 A K H 3<5S+ 0 0 84 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.743 97.7 64.9 -59.6 -19.3 0.4 73.8 119.1 75 93 A T H <<5S- 0 0 17 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.844 94.7-144.4 -72.6 -34.3 2.0 74.5 115.7 76 94 A G T <<5 + 0 0 51 -3,-1.3 -3,-0.1 -4,-0.7 -2,-0.1 0.497 66.4 117.0 82.2 2.9 -1.4 75.4 114.2 77 95 A L < + 0 0 23 -5,-0.6 156,-3.1 156,-0.1 157,-0.5 0.609 59.9 73.9 -78.7 -13.0 -0.4 73.8 110.9 78 96 A F B -F 232 0B 21 -6,-0.3 154,-0.3 154,-0.3 2,-0.2 -0.794 63.5-154.3-108.5 148.0 -3.2 71.2 111.0 79 97 A A - 0 0 18 152,-2.7 152,-0.5 -2,-0.3 2,-0.1 -0.601 40.6 -75.2-107.9 171.1 -6.9 71.5 110.5 80 98 A K - 0 0 151 -2,-0.2 18,-0.3 1,-0.1 -1,-0.1 -0.409 36.9-138.0 -67.6 142.4 -9.8 69.3 111.8 81 99 A S - 0 0 3 16,-2.1 165,-0.1 2,-0.1 164,-0.1 0.829 14.6-141.8 -71.4 -35.9 -10.1 65.9 110.1 82 100 A G + 0 0 65 15,-0.6 2,-0.5 1,-0.3 16,-0.1 0.855 54.6 141.2 72.0 31.7 -13.8 65.8 109.8 83 101 A V - 0 0 24 14,-0.3 -1,-0.3 162,-0.0 2,-0.2 -0.937 57.3-117.3-112.2 130.2 -13.5 62.1 110.5 84 102 A A > - 0 0 42 -2,-0.5 3,-1.5 1,-0.1 4,-0.1 -0.479 15.5-142.4 -67.7 128.9 -16.0 60.3 112.7 85 103 A A G > S+ 0 0 74 1,-0.3 3,-2.7 -2,-0.2 -1,-0.1 0.862 95.5 70.2 -58.9 -40.6 -14.3 58.9 115.9 86 104 A D G 3 S+ 0 0 151 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.586 84.6 73.6 -56.2 -9.3 -16.4 55.7 115.9 87 105 A A G < S+ 0 0 27 -3,-1.5 2,-0.4 180,-0.1 -1,-0.3 0.529 91.6 68.4 -83.3 -4.8 -14.4 54.7 112.8 88 106 A V < - 0 0 27 -3,-2.7 2,-0.4 6,-0.1 179,-0.2 -0.926 54.5-172.7-123.3 142.5 -11.4 54.0 115.0 89 107 A N + 0 0 114 177,-2.2 -3,-0.0 -2,-0.4 -4,-0.0 -0.901 23.3 157.2-134.4 103.4 -10.6 51.3 117.6 90 108 A V > - 0 0 10 -2,-0.4 3,-2.4 4,-0.0 2,-0.1 -0.942 47.8 -92.4-131.4 149.1 -7.3 51.8 119.5 91 109 A P T 3 S+ 0 0 36 0, 0.0 -2,-0.0 0, 0.0 133,-0.0 -0.362 116.1 16.7 -59.0 125.7 -5.8 50.6 122.9 92 110 A G T 3 S- 0 0 87 -2,-0.1 0, 0.0 2,-0.1 0, 0.0 0.420 120.8-102.0 89.2 -1.6 -6.6 53.3 125.6 93 111 A G < - 0 0 43 -3,-2.4 2,-0.3 1,-0.1 -4,-0.1 -0.128 34.1-110.6 77.3-177.7 -9.2 54.7 123.3 94 112 A W + 0 0 57 -6,-0.1 2,-0.4 7,-0.0 -6,-0.1 -0.836 30.2 169.9-162.2 119.3 -8.9 57.8 121.1 95 113 A N + 0 0 101 -2,-0.3 2,-0.3 0, 0.0 0, 0.0 -0.877 30.0 129.2-132.8 98.4 -10.5 61.3 121.3 96 114 A N - 0 0 62 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.912 41.9-158.8-156.4 125.7 -9.0 63.8 118.9 97 115 A D S S+ 0 0 61 -2,-0.3 -16,-2.1 1,-0.1 -15,-0.6 0.669 93.9 33.6 -75.5 -18.9 -10.6 66.2 116.4 98 116 A T S S+ 0 0 27 -18,-0.3 2,-0.5 1,-0.2 133,-0.3 0.881 105.5 57.2-104.1 -56.1 -7.4 66.6 114.4 99 117 A F - 0 0 2 131,-0.1 131,-0.2 129,-0.1 -1,-0.2 -0.738 62.8-158.1 -91.9 123.1 -5.2 63.5 114.2 100 118 A V E -D 229 0A 7 129,-2.9 129,-1.6 -2,-0.5 2,-0.1 -0.843 14.5-132.7-101.3 123.9 -6.6 60.3 112.9 101 119 A P E +D 228 0A 1 0, 0.0 127,-0.2 0, 0.0 3,-0.1 -0.408 25.2 174.3 -72.2 150.3 -4.9 56.9 113.9 102 120 A F E - 0 0 0 125,-1.7 164,-0.7 1,-0.5 2,-0.3 0.450 66.1 -11.3-130.3 -12.9 -4.2 54.4 111.2 103 121 A D E -DE 227 265A 0 124,-0.8 124,-1.9 162,-0.2 -1,-0.5 -0.967 56.4-152.5-175.3 167.0 -2.3 51.7 113.2 104 122 A Y E +DE 226 264A 31 160,-2.3 160,-2.7 -2,-0.3 2,-0.3 -0.971 16.8 154.8-148.8 163.3 -0.6 51.0 116.5 105 123 A G E -D 225 0A 0 120,-2.2 120,-2.4 -2,-0.3 2,-0.4 -0.941 36.1 -97.4-167.9-171.3 2.1 48.8 118.0 106 124 A Y E -D 224 0A 14 -2,-0.3 92,-2.7 118,-0.2 93,-0.3 -0.990 30.4-125.1-133.2 125.9 4.7 48.3 120.7 107 125 A F E +G 197 0C 0 116,-1.5 2,-0.3 -2,-0.4 116,-0.3 -0.418 43.3 156.1 -66.8 140.6 8.3 49.2 120.6 108 126 A A E -G 196 0C 0 88,-2.1 88,-3.5 -2,-0.1 2,-0.5 -0.984 45.7-100.6-161.6 156.9 10.6 46.3 121.4 109 127 A F E -G 195 0C 0 107,-0.4 107,-2.7 -2,-0.3 2,-0.3 -0.744 36.7-152.6 -87.2 125.9 14.1 45.0 120.8 110 128 A V E +GH 194 215C 0 84,-2.7 84,-1.4 -2,-0.5 2,-0.3 -0.766 19.6 169.0 -99.0 144.2 14.3 42.4 118.1 111 129 A Y E -GH 193 214C 27 103,-2.5 103,-2.3 -2,-0.3 2,-0.7 -0.897 38.8-102.4-144.0 173.3 17.0 39.7 117.9 112 130 A D E >> - H 0 213C 8 80,-0.5 4,-3.0 -2,-0.3 3,-2.0 -0.896 20.5-157.6-104.5 109.5 17.9 36.5 116.1 113 131 A K T 34 S+ 0 0 92 99,-2.9 -1,-0.1 -2,-0.7 100,-0.1 0.734 95.3 58.5 -58.5 -22.5 17.2 33.4 118.3 114 132 A N T 34 S+ 0 0 129 98,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.707 118.5 30.3 -78.6 -19.8 19.7 31.5 116.3 115 133 A K T <4 S+ 0 0 141 -3,-2.0 2,-0.6 1,-0.2 -2,-0.2 0.651 118.9 52.2-110.4 -24.2 22.4 34.0 117.2 116 134 A L < + 0 0 4 -4,-3.0 -1,-0.2 1,-0.2 -5,-0.1 -0.919 56.7 174.7-121.4 106.0 21.3 35.2 120.7 117 135 A K S S+ 0 0 141 -2,-0.6 -1,-0.2 1,-0.2 -4,-0.0 0.900 77.1 30.8 -75.7 -47.0 20.6 32.4 123.1 118 136 A N S S- 0 0 107 3,-0.0 -1,-0.2 0, 0.0 3,-0.1 -0.597 79.2-176.1-118.9 73.2 20.0 34.2 126.3 119 137 A P - 0 0 25 0, 0.0 74,-0.0 0, 0.0 -8,-0.0 -0.206 37.5 -87.5 -64.5 155.3 18.4 37.6 125.4 120 138 A P - 0 0 2 0, 0.0 3,-0.1 0, 0.0 97,-0.1 -0.240 28.0-155.5 -61.7 153.6 17.5 40.2 128.1 121 139 A Q S S+ 0 0 146 1,-0.2 98,-1.9 -3,-0.1 2,-0.3 0.225 74.7 27.8-116.5 11.7 14.1 39.9 129.8 122 140 A S S > S- 0 0 18 96,-0.3 4,-2.2 97,-0.1 -1,-0.2 -0.962 77.8-116.2-165.1 153.3 13.8 43.5 130.8 123 141 A L H > S+ 0 0 0 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.878 117.3 59.2 -61.9 -35.1 15.0 46.9 129.6 124 142 A K H > S+ 0 0 112 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.901 105.7 45.6 -60.4 -44.4 16.8 47.1 132.9 125 143 A E H > S+ 0 0 72 2,-0.2 4,-3.7 1,-0.2 -1,-0.2 0.937 109.0 55.3 -66.0 -46.4 18.8 44.0 132.2 126 144 A L H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.876 115.8 39.8 -52.6 -40.2 19.7 45.1 128.7 127 145 A V H < S+ 0 0 2 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.876 128.2 29.0 -77.9 -40.7 21.1 48.3 130.1 128 146 A E H < S+ 0 0 70 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.685 88.0 115.1 -97.9 -20.1 22.8 46.9 133.2 129 147 A S < - 0 0 22 -4,-3.7 4,-0.1 -5,-0.2 -4,-0.0 -0.027 64.2-134.5 -51.0 154.2 23.8 43.3 132.2 130 148 A D S S+ 0 0 157 2,-0.1 -1,-0.1 0, 0.0 -4,-0.0 0.558 74.2 111.2 -87.0 -11.3 27.5 42.4 132.0 131 149 A Q S S- 0 0 86 1,-0.1 2,-1.0 0, 0.0 0, 0.0 -0.337 75.4-127.2 -61.7 144.8 26.8 40.6 128.7 132 150 A N + 0 0 149 2,-0.0 2,-0.2 39,-0.0 -1,-0.1 -0.435 42.5 169.1 -93.9 60.4 28.3 42.3 125.7 133 151 A W - 0 0 8 -2,-1.0 2,-0.5 -7,-0.1 -17,-0.0 -0.494 31.5-131.4 -72.3 141.0 25.2 42.6 123.7 134 152 A R - 0 0 87 -2,-0.2 59,-2.4 38,-0.1 58,-1.0 -0.828 28.6-170.0 -95.3 129.6 25.5 44.8 120.6 135 153 A V E -ij 172 193C 0 36,-3.1 38,-2.8 -2,-0.5 39,-0.8 -0.935 14.9-175.0-125.8 145.7 22.6 47.3 120.2 136 154 A I E +ij 174 194C 0 57,-1.4 59,-1.9 -2,-0.4 2,-0.3 -0.998 16.5 157.5-134.2 136.8 21.4 49.6 117.5 137 155 A Y E -i 175 0C 2 37,-1.2 39,-1.6 -2,-0.4 2,-0.2 -0.896 34.8 -89.0-148.5 179.1 18.6 52.2 117.8 138 156 A Q E -i 176 0C 0 -2,-0.3 39,-0.2 37,-0.2 11,-0.1 -0.631 38.2 -98.9-101.5 157.9 17.2 55.4 116.3 139 157 A D >> - 0 0 8 37,-2.7 4,-3.0 -2,-0.2 3,-1.5 -0.539 24.8-146.5 -70.9 120.7 17.8 59.1 117.0 140 158 A P T 34 S+ 0 0 2 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 0.680 96.6 62.7 -63.3 -17.1 14.9 60.4 119.1 141 159 A R T 34 S+ 0 0 91 1,-0.1 3,-0.1 159,-0.1 36,-0.1 0.676 121.4 18.4 -81.3 -17.6 15.1 63.8 117.3 142 160 A T T <4 S+ 0 0 9 -3,-1.5 -98,-2.1 1,-0.2 -99,-0.7 0.714 116.3 60.2-121.7 -34.4 14.3 62.2 113.9 143 161 A S X - 0 0 2 -4,-3.0 4,-2.9 -101,-0.2 5,-0.2 -0.849 58.9-147.9-108.7 134.3 12.6 58.8 114.4 144 162 A T H > S+ 0 0 6 -2,-0.4 4,-3.2 1,-0.2 -1,-0.1 0.913 106.5 50.6 -62.0 -41.6 9.4 58.0 116.3 145 163 A P H > S+ 0 0 6 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.859 111.9 50.2 -63.5 -31.3 10.8 54.5 117.3 146 164 A G H > S+ 0 0 2 -7,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.928 110.9 46.0 -69.3 -44.8 13.8 56.5 118.5 147 165 A L H X S+ 0 0 1 -4,-2.9 4,-2.4 -8,-0.3 5,-0.2 0.881 110.3 57.9 -63.0 -38.4 11.5 58.9 120.5 148 166 A G H X S+ 0 0 0 -4,-3.2 4,-2.6 -5,-0.2 -2,-0.2 0.931 106.0 46.0 -57.2 -50.1 9.8 55.8 121.7 149 167 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.878 109.9 55.7 -62.3 -38.0 12.9 54.3 123.2 150 168 A L H X S+ 0 0 2 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.939 113.8 39.7 -59.9 -45.5 13.8 57.6 124.8 151 169 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.849 112.1 56.9 -73.4 -33.4 10.4 57.7 126.5 152 170 A W H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.931 109.0 46.0 -62.1 -46.8 10.5 54.0 127.3 153 171 A X H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.4 0.880 110.3 54.9 -62.5 -38.9 13.8 54.5 129.2 154 172 A Q H X S+ 0 0 18 -4,-1.6 4,-2.1 -5,-0.2 -2,-0.2 0.893 107.2 49.6 -62.6 -40.8 12.3 57.5 130.9 155 173 A K H < S+ 0 0 77 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.924 117.1 42.4 -62.6 -43.9 9.4 55.5 132.2 156 174 A V H < S+ 0 0 40 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.841 130.0 20.6 -74.9 -36.6 11.8 52.8 133.5 157 175 A Y H >< S- 0 0 34 -4,-3.1 3,-2.2 1,-0.2 -3,-0.2 0.637 77.3-173.4-110.7 -16.4 14.5 55.0 135.0 158 176 A G G >< S+ 0 0 26 -4,-2.1 3,-2.1 -5,-0.4 -1,-0.2 -0.320 78.7 0.6 58.6-133.9 13.0 58.4 135.7 159 177 A D G 3 S+ 0 0 155 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.578 130.0 67.2 -63.9 -6.5 15.7 60.8 136.9 160 178 A D G <> + 0 0 107 -3,-2.2 4,-2.1 1,-0.2 -1,-0.3 0.323 66.9 106.9 -95.3 8.5 18.2 58.0 136.5 161 179 A A H <> S+ 0 0 2 -3,-2.1 4,-3.3 1,-0.2 -1,-0.2 0.888 74.4 53.7 -52.7 -46.7 17.9 58.0 132.7 162 180 A P H > S+ 0 0 38 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.898 109.5 46.3 -59.1 -42.2 21.2 59.6 132.0 163 181 A Q H > S+ 0 0 95 -3,-0.3 4,-1.5 2,-0.2 -2,-0.2 0.904 115.0 48.3 -66.5 -39.7 23.2 57.1 134.1 164 182 A A H X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.917 109.3 54.0 -65.0 -42.3 21.3 54.3 132.4 165 183 A W H X S+ 0 0 6 -4,-3.3 4,-2.4 1,-0.2 -2,-0.2 0.876 103.6 54.8 -60.6 -38.9 22.0 55.9 129.1 166 184 A Q H X S+ 0 0 94 -4,-2.1 4,-0.8 1,-0.2 -1,-0.2 0.904 109.8 47.9 -62.0 -38.0 25.7 56.0 129.7 167 185 A K H < S+ 0 0 69 -4,-1.5 3,-0.4 1,-0.2 4,-0.4 0.875 112.0 48.6 -69.0 -38.3 25.6 52.2 130.4 168 186 A L H >< S+ 0 0 0 -4,-2.2 3,-1.5 1,-0.2 4,-0.4 0.837 101.5 64.9 -70.5 -32.6 23.5 51.6 127.2 169 187 A A H >< S+ 0 0 23 -4,-2.4 3,-0.9 1,-0.3 -1,-0.2 0.818 94.2 60.7 -59.1 -31.3 26.0 53.7 125.2 170 188 A K T 3< S+ 0 0 164 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.696 108.5 42.6 -70.2 -20.1 28.7 51.1 125.9 171 189 A K T < S+ 0 0 20 -3,-1.5 -36,-3.1 -4,-0.4 2,-0.6 0.371 91.5 111.9-105.4 3.6 26.7 48.4 124.1 172 190 A T E < -i 135 0C 2 -3,-0.9 192,-0.3 -4,-0.4 -36,-0.2 -0.679 40.7-178.0 -86.1 118.4 25.7 50.7 121.3 173 191 A V E - 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0 0 15 -38,-2.9 2,-0.3 -2,-0.5 -37,-0.2 0.855 69.5 -29.9 -83.0 -41.3 10.0 76.7 101.0 483 192 B T E -t 445 0G 1 -39,-0.9 -37,-1.3 -427,-0.1 2,-0.4 -0.978 45.7-133.3-171.7 161.6 11.8 74.0 102.9 484 193 B V E -t 446 0G 7 -2,-0.3 2,-0.3 -436,-0.2 -37,-0.2 -0.995 26.3-161.0-126.0 122.8 14.8 73.0 104.9 485 194 B T E -t 447 0G 0 -39,-2.0 -37,-3.0 -2,-0.4 -33,-0.2 -0.705 25.6-128.9-104.3 158.0 16.4 69.6 104.1 486 195 B K S S+ 0 0 22 -2,-0.3 2,-0.3 -39,-0.2 -31,-0.1 0.873 93.6 30.7 -70.1 -35.7 18.8 67.5 106.2 487 196 B G S > S- 0 0 6 1,-0.1 4,-1.2 -35,-0.1 3,-0.1 -0.848 76.6-121.6-126.2 161.1 21.2 67.2 103.2 488 197 B W H > S+ 0 0 51 -2,-0.3 4,-3.1 1,-0.2 5,-0.3 0.856 104.0 65.5 -64.3 -39.9 22.4 69.2 100.2 489 198 B S H > S+ 0 0 31 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.928 104.8 43.1 -52.2 -50.4 21.4 66.6 97.7 490 199 B E H > S+ 0 0 63 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.885 115.0 50.5 -64.4 -38.9 17.7 66.8 98.4 491 200 B A H X S+ 0 0 0 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.923 111.9 45.8 -65.9 -45.9 17.8 70.7 98.5 492 201 B Y H X S+ 0 0 11 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.892 113.0 52.0 -65.4 -38.2 19.6 71.0 95.2 493 202 B G H X S+ 0 0 28 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.932 107.6 49.4 -63.6 -47.7 17.3 68.5 93.6 494 203 B L H <>S+ 0 0 12 -4,-2.5 5,-2.5 1,-0.2 6,-0.2 0.911 112.1 51.3 -57.6 -42.0 14.1 70.3 94.7 495 204 B F H ><5S+ 0 0 10 -4,-2.0 3,-2.4 1,-0.2 5,-0.4 0.941 107.7 49.8 -58.8 -52.6 15.6 73.5 93.3 496 205 B L H 3<5S+ 0 0 40 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.795 105.4 58.9 -58.8 -29.3 16.4 72.0 90.0 497 206 B K T 3<5S- 0 0 154 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.522 125.5-106.6 -76.7 -5.2 12.9 70.7 89.8 498 207 B G T < 5S+ 0 0 24 -3,-2.4 -3,-0.2 -4,-0.2 -2,-0.2 0.630 79.2 133.2 91.3 16.3 11.8 74.3 90.1 499 208 B E S -R 416 0G 21 -90,-0.3 3,-1.1 -2,-0.2 -90,-0.2 -0.821 30.7-117.7-125.2 164.1 28.4 76.9 96.3 507 216 B T T 3 S+ 0 0 3 -92,-2.0 81,-0.4 -2,-0.3 17,-0.2 0.633 117.3 54.1 -70.1 -13.4 30.1 79.5 94.0 508 217 B T T >> S+ 0 0 0 -93,-0.3 3,-1.2 63,-0.2 4,-0.6 0.520 79.9 92.7 -97.7 -8.7 31.3 76.5 92.0 509 218 B S H X> S+ 0 0 9 -3,-1.1 3,-1.6 1,-0.2 4,-0.8 0.882 76.5 62.6 -54.2 -42.8 27.9 74.8 91.5 510 219 B P H 3> S+ 0 0 6 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.826 90.8 69.0 -53.5 -32.2 27.3 76.6 88.1 511 220 B A H <> S+ 0 0 0 -3,-1.2 4,-3.0 1,-0.2 5,-0.4 0.846 91.8 59.7 -56.4 -35.5 30.3 74.8 86.7 512 221 B Y H S+ 0 0 13 -3,-1.6 4,-1.8 -4,-0.6 5,-0.9 0.950 109.5 41.1 -58.7 -50.4 28.4 71.5 86.9 513 222 B H H <>S+ 0 0 0 -4,-0.8 6,-2.7 -3,-0.2 5,-0.6 0.884 115.5 51.8 -66.2 -38.5 25.7 72.7 84.6 514 223 B I H <5S+ 0 0 22 -4,-2.4 4,-0.4 4,-0.3 -2,-0.2 0.959 122.3 27.8 -62.9 -53.5 28.1 74.5 82.3 515 224 B L H <5S+ 0 0 47 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.983 131.2 31.6 -75.4 -59.7 30.4 71.4 81.8 516 225 B E T <5S+ 0 0 41 -4,-1.8 -3,-0.2 -5,-0.4 -2,-0.1 0.920 132.9 25.7 -67.6 -47.8 28.1 68.4 82.2 517 226 B E T - 0 0 9 -2,-0.6 3,-1.8 1,-0.1 -96,-0.3 -0.843 17.8-135.0-102.5 136.1 26.7 89.2 97.8 528 237 B S T 3 S+ 0 0 93 -98,-2.1 -97,-0.1 -2,-0.4 3,-0.1 0.725 99.7 65.7 -58.9 -27.7 28.5 92.4 98.9 529 238 B E T 3 S- 0 0 41 1,-0.2 -1,-0.3 62,-0.0 2,-0.1 0.607 111.3-115.4 -73.2 -8.8 29.1 91.3 102.5 530 239 B G < - 0 0 1 -3,-1.8 2,-0.4 2,-0.0 -1,-0.2 -0.404 28.6 -77.7 103.6 178.0 31.4 88.5 101.2 531 240 B H E -v 593 0H 4 61,-3.0 63,-2.2 -2,-0.1 2,-0.3 -0.957 34.8-115.0-127.3 142.9 31.2 84.7 101.2 532 241 B Y E -v 594 0H 0 -2,-0.4 -116,-1.7 -116,-0.2 2,-0.4 -0.567 30.7-132.9 -77.2 131.6 31.9 82.2 103.8 533 242 B L E - O 0 415E 3 61,-2.1 2,-0.4 -2,-0.3 -118,-0.2 -0.675 17.9-167.7 -89.8 130.8 34.9 79.8 103.2 534 243 B Q E - O 0 414E 0 -120,-3.0 -120,-2.5 -2,-0.4 2,-0.5 -0.966 5.9-172.1-118.2 133.2 34.7 76.1 103.7 535 244 B V E - O 0 413E 2 -2,-0.4 -160,-1.6 -122,-0.2 -122,-0.2 -0.985 20.1-146.4-122.3 112.8 37.7 73.9 103.7 536 245 B E E -NO 374 412E 1 -124,-2.3 -125,-2.1 -2,-0.5 -124,-0.8 -0.578 20.9-173.9 -82.8 146.4 36.6 70.2 103.7 537 246 B V E -NO 373 410E 0 -164,-2.9 -165,-2.4 -127,-0.3 -164,-1.3 -0.844 20.0-155.7-136.3 171.2 38.8 67.7 105.6 538 247 B A E -NO 371 409E 0 -129,-1.2 -129,-2.7 -2,-0.3 2,-0.3 -0.920 14.5-176.7-139.3 158.9 39.2 64.0 106.3 539 248 B A E -N 370 0E 0 -169,-1.4 -169,-2.2 -2,-0.3 2,-0.3 -0.978 24.9-116.7-159.1 147.8 41.0 62.3 109.3 540 249 B R E -N 369 0E 41 -152,-0.4 -152,-2.6 -133,-0.4 -171,-0.2 -0.646 35.8-110.5 -90.7 147.7 41.8 58.8 110.4 541 250 B T B > -Q 387 0F 11 -173,-2.5 3,-0.8 -2,-0.3 -154,-0.3 -0.468 9.9-137.1 -76.7 145.6 40.4 57.4 113.6 542 251 B A T 3 S+ 0 0 54 -156,-2.6 -155,-0.2 1,-0.2 -1,-0.1 0.818 107.9 50.9 -68.3 -30.6 42.6 56.8 116.6 543 252 B A T 3 S+ 0 0 48 -157,-0.5 -1,-0.2 -181,-0.1 -156,-0.1 0.479 80.8 130.9 -86.8 -2.6 40.8 53.5 117.1 544 253 B S < - 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