==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 08-JUL-02 1M53 . COMPND 2 MOLECULE: ISOMALTULOSE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA SP. LX3; . AUTHOR N.LI,K.SWAMINATHAN . 556 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22158.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 366 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 9.4 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 3 2 1 1 0 1 2 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 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 PARALLEL BRIDGES PER LADDER . 4 2 1 2 2 0 0 1 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 . 3 1 0 1 0 0 1 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 43 A E 0 0 146 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.2 40.6 42.2 79.4 2 44 A Y - 0 0 92 1,-0.0 0, 0.0 0, 0.0 0, 0.0 0.936 360.0-144.4 44.2 73.2 37.9 44.7 78.3 3 45 A P + 0 0 95 0, 0.0 2,-0.2 0, 0.0 3,-0.1 -0.050 25.7 170.5 -58.3 167.6 37.0 46.2 81.7 4 46 A A >> - 0 0 18 1,-0.1 3,-1.2 0, 0.0 4,-1.1 -0.822 41.4-126.2-178.7 138.6 33.3 47.1 82.4 5 47 A W H >> S+ 0 0 62 1,-0.3 4,-1.8 -2,-0.2 3,-0.7 0.906 111.5 54.5 -60.0 -42.1 31.4 48.2 85.4 6 48 A W H 34 S+ 0 0 38 1,-0.2 -1,-0.3 2,-0.2 5,-0.1 0.586 104.8 55.5 -68.4 -11.6 28.8 45.5 85.0 7 49 A K H <4 S+ 0 0 7 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.735 114.9 36.9 -89.7 -27.8 31.5 42.9 84.9 8 50 A E H << S+ 0 0 79 -4,-1.1 -2,-0.2 -3,-0.7 -3,-0.1 0.629 100.2 100.9 -97.2 -18.2 32.9 44.0 88.3 9 51 A A < - 0 0 4 -4,-1.8 2,-0.5 -5,-0.2 36,-0.1 -0.162 66.0-134.3 -71.3 161.4 29.6 44.7 89.9 10 52 A V - 0 0 0 34,-0.2 36,-2.4 350,-0.1 37,-1.5 -0.984 25.5-153.4-116.2 115.5 27.5 42.7 92.3 11 53 A F E -ab 47 362A 0 350,-2.4 352,-2.8 -2,-0.5 2,-0.4 -0.686 6.5-158.0 -93.6 147.0 23.9 42.5 91.4 12 54 A Y E -ab 48 363A 0 35,-2.2 37,-2.5 -2,-0.3 2,-0.5 -0.984 12.2-144.0-121.9 131.5 21.0 42.0 93.7 13 55 A Q E -ab 49 364A 4 350,-2.7 352,-2.1 -2,-0.4 2,-0.5 -0.854 13.6-165.2-100.7 130.7 17.6 40.7 92.4 14 56 A I E -a 50 0A 0 35,-3.0 37,-2.4 -2,-0.5 3,-0.1 -0.957 17.6-163.0-119.6 131.9 14.3 42.0 93.8 15 57 A Y > - 0 0 3 -2,-0.5 3,-2.9 35,-0.2 4,-0.2 -0.850 20.2-158.2-108.0 86.0 10.9 40.4 93.3 16 58 A P G >> S+ 0 0 2 0, 0.0 3,-2.0 0, 0.0 4,-0.7 0.767 85.0 63.8 -32.6 -54.1 8.9 43.6 94.5 17 59 A R G 34 S+ 0 0 29 1,-0.3 11,-3.0 10,-0.1 420,-0.2 0.807 116.9 30.5 -48.0 -32.1 5.8 41.7 95.4 18 60 A S G <4 S+ 0 0 0 -3,-2.9 403,-2.4 9,-0.2 -1,-0.3 0.186 103.7 76.9-117.9 18.8 7.8 39.9 98.0 19 61 A F T <4 S- 0 0 0 -3,-2.0 2,-0.3 1,-0.2 -2,-0.1 0.928 104.9 -22.2 -92.1 -68.1 10.5 42.4 99.1 20 62 A K < - 0 0 22 -4,-0.7 9,-2.6 9,-0.2 12,-0.4 -0.938 50.0-149.5-152.8 127.5 8.8 45.0 101.4 21 63 A D + 0 0 4 410,-1.9 7,-0.2 -2,-0.3 -4,-0.0 -0.770 16.4 172.8 -93.4 135.2 5.3 46.2 102.0 22 64 A T S S+ 0 0 41 -2,-0.4 -1,-0.1 5,-0.4 6,-0.1 0.582 77.2 44.4-116.4 -16.2 4.8 49.8 103.1 23 65 A N S S- 0 0 95 4,-0.3 409,-0.1 0, 0.0 5,-0.1 0.301 103.0-120.8-110.2 6.6 1.0 50.3 103.0 24 66 A D S S+ 0 0 50 407,-0.1 411,-0.3 1,-0.1 408,-0.1 0.781 74.6 127.0 61.9 31.8 0.1 47.0 104.6 25 67 A D S S- 0 0 77 2,-0.3 -1,-0.1 409,-0.1 3,-0.1 0.428 85.2-109.3 -93.6 1.4 -2.0 45.6 101.8 26 68 A G S S+ 0 0 0 1,-0.2 411,-2.5 410,-0.1 2,-0.4 0.496 86.5 107.6 86.9 6.1 0.2 42.5 102.1 27 69 A I S S- 0 0 22 409,-0.2 -5,-0.4 410,-0.1 -4,-0.3 -0.962 73.0-115.2-121.6 131.9 2.1 43.2 98.8 28 70 A G - 0 0 0 -11,-3.0 -7,-0.3 -2,-0.4 2,-0.3 -0.282 40.7-171.6 -60.2 146.2 5.6 44.4 98.4 29 71 A D >> - 0 0 4 -9,-2.6 4,-1.3 1,-0.1 3,-0.5 -0.854 37.9-100.2-137.3 172.7 5.9 47.8 96.8 30 72 A I H 3> S+ 0 0 2 45,-2.2 4,-2.3 -2,-0.3 5,-0.2 0.864 119.2 56.9 -62.8 -37.9 8.4 50.3 95.3 31 73 A R H 3> S+ 0 0 138 44,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.821 102.3 59.1 -63.8 -27.2 8.4 52.5 98.4 32 74 A G H <> S+ 0 0 0 -3,-0.5 4,-1.3 -12,-0.4 -1,-0.2 0.918 104.6 48.4 -65.9 -42.2 9.5 49.3 100.2 33 75 A I H >< S+ 0 0 1 -4,-1.3 3,-0.8 -13,-0.2 4,-0.3 0.951 110.7 50.4 -62.1 -49.0 12.5 49.0 98.0 34 76 A I H >< S+ 0 0 37 -4,-2.3 3,-1.9 1,-0.3 4,-0.4 0.941 106.5 56.5 -53.0 -50.0 13.4 52.7 98.6 35 77 A E H 3< S+ 0 0 96 -4,-2.6 3,-0.3 1,-0.3 -1,-0.3 0.805 111.1 43.8 -52.5 -33.3 13.1 52.1 102.4 36 78 A K T S+ 0 0 0 -3,-1.9 4,-2.1 -4,-0.3 5,-0.2 0.868 81.0 53.9 -61.8 -37.0 18.3 50.9 100.0 38 80 A D H > S+ 0 0 99 -4,-0.4 4,-2.5 -3,-0.3 -1,-0.2 0.898 105.9 53.8 -64.1 -38.3 20.6 51.6 102.9 39 81 A Y H > S+ 0 0 22 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.952 112.7 43.6 -57.7 -49.1 20.3 47.9 103.8 40 82 A L H X>S+ 0 0 0 -4,-2.0 5,-2.5 2,-0.2 4,-0.8 0.779 112.4 51.5 -69.6 -27.9 21.5 47.0 100.3 41 83 A K H <5S+ 0 0 84 -4,-2.1 3,-0.4 2,-0.2 -1,-0.2 0.906 109.7 49.6 -74.5 -41.9 24.2 49.6 100.2 42 84 A S H <5S+ 0 0 76 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.835 105.8 57.5 -63.6 -33.5 25.6 48.4 103.4 43 85 A L H <5S- 0 0 2 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.795 122.7-110.6 -66.7 -29.2 25.5 44.9 102.0 44 86 A G T <5 + 0 0 18 -4,-0.8 -3,-0.2 -3,-0.4 -34,-0.2 0.604 56.5 166.0 107.1 17.4 27.7 46.2 99.2 45 87 A I < - 0 0 0 -5,-2.5 -1,-0.2 1,-0.1 -34,-0.2 -0.407 18.9-177.8 -69.6 136.5 25.3 46.0 96.3 46 88 A D + 0 0 33 -36,-2.4 48,-2.5 1,-0.3 2,-0.3 0.756 68.2 13.8-102.5 -34.6 26.2 47.9 93.1 47 89 A A E -ac 11 94A 0 -37,-1.5 -35,-2.2 46,-0.3 2,-0.4 -0.992 62.0-147.3-145.0 151.4 23.1 47.3 90.9 48 90 A I E -ac 12 95A 0 46,-2.9 48,-3.4 -2,-0.3 2,-0.6 -0.972 1.7-159.0-123.9 132.6 19.6 46.0 91.4 49 91 A W E -ac 13 96A 1 -37,-2.5 -35,-3.0 -2,-0.4 2,-0.4 -0.944 14.9-162.1-107.3 118.3 17.5 44.1 88.9 50 92 A I E -ac 14 97A 2 46,-2.1 48,-0.6 -2,-0.6 -35,-0.2 -0.867 18.1-123.4-102.9 137.4 13.8 44.4 89.7 51 93 A N - 0 0 3 -37,-2.4 47,-0.1 -2,-0.4 11,-0.1 -0.179 66.7 -38.9 -65.3 170.4 11.3 41.9 88.3 52 94 A P + 0 0 1 0, 0.0 -1,-0.2 0, 0.0 11,-0.1 0.049 55.5 175.6 -37.5 125.5 8.4 43.4 86.2 53 95 A H + 0 0 1 45,-0.3 19,-2.7 -3,-0.2 2,-0.1 0.180 42.0 109.2-120.1 15.7 7.0 46.6 87.6 54 96 A Y E S-H 71 0B 2 17,-0.3 17,-0.3 8,-0.3 14,-0.1 -0.467 82.9 -70.1 -94.5 165.1 4.5 47.5 84.8 55 97 A D E +H 67 0B 47 15,-2.2 11,-2.4 12,-0.9 12,-1.0 -0.253 68.7 159.4 -51.7 127.0 0.7 47.5 84.7 56 98 A S - 0 0 9 9,-0.2 9,-0.2 10,-0.2 17,-0.1 -0.975 55.6-133.8-160.1 140.8 -0.4 43.9 84.7 57 99 A P - 0 0 48 0, 0.0 8,-0.1 0, 0.0 4,-0.1 0.707 51.9-130.9 -64.4 -17.5 -3.4 41.6 85.5 58 100 A N > + 0 0 22 6,-0.6 3,-0.8 2,-0.1 7,-0.1 0.821 62.6 141.3 69.9 36.5 -0.9 39.5 87.4 59 101 A T T 3 S+ 0 0 47 1,-0.3 326,-0.1 5,-0.2 108,-0.1 0.794 93.2 22.1 -72.9 -26.6 -1.8 36.2 85.9 60 102 A D T > S- 0 0 10 4,-0.1 3,-2.1 106,-0.1 -1,-0.3 -0.274 122.3 -99.2-133.2 43.4 2.0 35.6 85.9 61 103 A N T < S- 0 0 24 -3,-0.8 -44,-0.1 1,-0.3 -2,-0.0 0.841 93.9 -28.3 37.8 56.4 2.9 38.2 88.6 62 104 A G T 3 S+ 0 0 0 2,-0.2 -1,-0.3 -9,-0.1 -8,-0.3 0.090 116.2 96.8 103.5 -25.7 4.0 40.9 86.3 63 105 A Y S < S+ 0 0 6 -3,-2.1 2,-0.7 1,-0.2 -2,-0.1 0.441 73.7 71.5 -79.6 1.4 5.2 39.0 83.2 64 106 A D S S- 0 0 0 -12,-0.1 -6,-0.6 41,-0.0 2,-0.4 -0.886 79.1-165.4-115.2 91.9 1.9 39.5 81.5 65 107 A I + 0 0 0 -2,-0.7 40,-3.5 38,-0.2 -9,-0.2 -0.701 24.8 177.0 -87.5 127.2 2.1 43.2 80.7 66 108 A S S S+ 0 0 8 -11,-2.4 -10,-0.2 -2,-0.4 2,-0.2 0.483 82.6 17.9-102.9 -7.2 -1.0 45.2 79.7 67 109 A N E > -H 55 0B 58 -12,-1.0 3,-1.4 3,-0.2 -12,-0.9 -0.627 62.0-160.5-167.2 101.4 0.8 48.5 79.5 68 110 A Y E 3 S+ 0 0 6 1,-0.2 32,-0.0 -3,-0.2 -1,-0.0 0.631 91.5 47.9 -59.0 -19.2 4.6 48.9 79.2 69 111 A R E 3 S+ 0 0 113 2,-0.1 2,-0.4 -15,-0.0 -1,-0.2 0.399 94.8 83.7-107.4 3.2 4.7 52.5 80.3 70 112 A Q E < S- 0 0 96 -3,-1.4 -15,-2.2 -15,-0.1 2,-0.3 -0.873 77.1-119.9-111.7 140.7 2.5 52.4 83.4 71 113 A I E -H 54 0B 12 -2,-0.4 -17,-0.3 -17,-0.3 5,-0.1 -0.573 40.1 -99.4 -76.4 135.3 3.6 51.3 86.9 72 114 A M >> - 0 0 0 -19,-2.7 4,-1.2 -2,-0.3 3,-1.0 -0.291 27.5-131.7 -54.1 131.0 1.8 48.3 88.4 73 115 A K G >4 S+ 0 0 180 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.886 106.4 57.2 -54.4 -40.8 -0.9 49.6 90.7 74 116 A E G 34 S+ 0 0 64 1,-0.2 -1,-0.3 -45,-0.1 -49,-0.1 0.821 109.1 46.3 -61.3 -30.5 0.2 47.2 93.4 75 117 A Y G <4 S- 0 0 4 -3,-1.0 -45,-2.2 1,-0.2 -44,-0.4 0.639 113.9-110.8 -89.5 -14.9 3.7 48.6 93.3 76 118 A G << - 0 0 23 -4,-1.2 -1,-0.2 -3,-0.6 2,-0.2 -0.929 42.7 -43.5 128.5-150.9 2.9 52.3 93.4 77 119 A T > - 0 0 76 -2,-0.3 4,-1.7 -3,-0.1 -5,-0.1 -0.568 51.7 -97.6-116.8-179.2 3.1 55.3 91.1 78 120 A M H > S+ 0 0 53 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.884 122.6 59.5 -64.9 -39.6 5.5 56.9 88.6 79 121 A E H > S+ 0 0 141 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.889 104.2 50.4 -55.7 -41.7 6.6 59.3 91.3 80 122 A D H > S+ 0 0 15 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.927 112.9 46.2 -62.9 -45.6 7.7 56.3 93.4 81 123 A F H >X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 3,-1.2 0.977 112.5 48.1 -61.1 -58.4 9.6 54.8 90.5 82 124 A D H 3X S+ 0 0 73 -4,-3.3 4,-2.2 1,-0.3 -1,-0.2 0.902 111.0 53.7 -49.3 -43.2 11.3 58.1 89.6 83 125 A S H 3X S+ 0 0 41 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.3 0.808 104.7 54.4 -63.2 -30.7 12.2 58.4 93.3 84 126 A L H <>S+ 0 0 2 -4,-2.9 5,-2.7 2,-0.2 3,-0.8 0.933 110.3 50.3 -67.5 -45.4 19.6 54.7 94.0 89 131 A K H ><5S+ 0 0 165 -4,-2.7 3,-1.6 1,-0.3 -2,-0.2 0.871 105.4 58.4 -59.1 -37.1 21.7 57.1 91.9 90 132 A K H 3<5S+ 0 0 163 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.813 110.6 42.3 -62.2 -31.5 22.3 59.1 95.1 91 133 A R T <<5S- 0 0 54 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.127 119.8-109.2-101.9 17.6 23.9 55.9 96.6 92 134 A N T < 5S+ 0 0 123 -3,-1.6 2,-0.4 1,-0.2 -3,-0.2 0.866 72.6 140.5 56.4 41.4 25.8 55.1 93.4 93 135 A M < - 0 0 6 -5,-2.7 2,-0.3 -8,-0.1 -46,-0.3 -0.940 44.3-137.4-115.9 136.2 23.5 52.1 92.7 94 136 A R E -c 47 0A 89 -48,-2.5 -46,-2.9 -2,-0.4 2,-0.5 -0.729 10.1-137.9 -97.3 142.2 22.4 51.2 89.2 95 137 A L E -c 48 0A 6 -2,-0.3 100,-1.6 97,-0.3 99,-1.5 -0.859 16.0-173.2-103.0 124.7 18.8 50.1 88.3 96 138 A M E -cd 49 195A 2 -48,-3.4 -46,-2.1 -2,-0.5 100,-0.3 -0.964 12.2-156.5-114.2 126.2 18.2 47.3 85.8 97 139 A I E -cd 50 196A 0 98,-2.5 100,-3.0 -2,-0.5 2,-0.6 -0.630 20.9-108.9-102.4 163.6 14.6 46.6 84.8 98 140 A D E - d 0 197A 0 -48,-0.6 2,-0.7 -2,-0.2 -45,-0.3 -0.805 28.3-156.8 -92.7 119.9 13.0 43.5 83.5 99 141 A V E - d 0 198A 2 98,-3.3 100,-2.2 -2,-0.6 2,-0.7 -0.870 11.7-178.4-103.8 113.0 12.1 43.7 79.8 100 142 A V + 0 0 1 -2,-0.7 -35,-0.2 98,-0.2 100,-0.1 -0.791 27.8 135.7-114.0 89.7 9.3 41.4 78.8 101 143 A I + 0 0 0 -2,-0.7 -1,-0.1 98,-0.3 3,-0.1 0.132 46.5 88.7-121.6 18.6 8.7 41.8 75.0 102 144 A N S S- 0 0 0 1,-0.3 68,-1.3 97,-0.2 2,-0.3 0.643 111.1 -9.6 -83.9 -17.4 8.4 38.2 73.8 103 145 A H B -I 169 0C 2 66,-0.3 -1,-0.3 -40,-0.1 2,-0.2 -0.968 65.0-142.5-166.0 171.4 4.7 38.6 74.6 104 146 A T - 0 0 0 64,-1.9 -38,-0.2 -2,-0.3 2,-0.1 -0.762 40.4 -75.7-134.2-179.9 2.2 40.9 76.3 105 147 A S > - 0 0 0 -40,-3.5 3,-1.4 -2,-0.2 6,-0.3 -0.420 36.3-123.1 -75.7 156.8 -0.9 40.5 78.4 106 148 A D T 3 S+ 0 0 23 60,-1.1 -1,-0.1 1,-0.3 61,-0.1 0.450 115.6 60.6 -80.0 2.9 -4.1 39.4 76.6 107 149 A Q T 3 S+ 0 0 109 59,-0.3 -1,-0.3 -42,-0.1 -41,-0.1 0.142 77.7 118.5-110.2 14.4 -5.5 42.6 78.1 108 150 A H S X> S- 0 0 9 -3,-1.4 4,-2.5 -43,-0.1 3,-1.1 -0.651 76.2-119.7 -82.4 137.5 -2.9 44.8 76.4 109 151 A P H 3> S+ 0 0 58 0, 0.0 4,-2.2 0, 0.0 5,-0.3 0.838 113.6 56.7 -44.2 -41.6 -4.5 47.4 74.0 110 152 A W H 3> S+ 0 0 34 1,-0.2 4,-2.1 2,-0.2 15,-0.2 0.896 112.7 40.0 -60.9 -40.7 -2.6 45.8 71.1 111 153 A F H <> S+ 0 0 0 -3,-1.1 4,-2.2 -6,-0.3 -1,-0.2 0.816 109.9 58.4 -79.3 -31.0 -4.1 42.4 71.7 112 154 A I H X S+ 0 0 95 -4,-2.5 4,-0.8 2,-0.2 -2,-0.2 0.932 115.2 37.4 -62.4 -43.2 -7.6 43.8 72.5 113 155 A Q H >X S+ 0 0 67 -4,-2.2 4,-0.9 -5,-0.2 3,-0.7 0.907 114.7 54.3 -73.2 -43.2 -7.7 45.4 69.1 114 156 A S H 3< S+ 0 0 0 -4,-2.1 3,-0.2 -5,-0.3 -2,-0.2 0.833 110.0 49.7 -58.3 -32.6 -5.9 42.5 67.4 115 157 A K H 3< S+ 0 0 67 -4,-2.2 40,-0.3 1,-0.2 -1,-0.2 0.691 97.5 69.4 -80.1 -23.0 -8.6 40.2 68.9 116 158 A S H << S+ 0 0 46 -4,-0.8 2,-0.3 -3,-0.7 -1,-0.2 0.833 110.1 3.3 -69.1 -34.8 -11.6 42.3 67.7 117 159 A D >< - 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0 0 2 -4,-0.3 -3,-0.2 -3,-0.3 -2,-0.1 0.785 50.8-177.7 89.7 31.1 20.3 31.8 103.9 371 413 A M < - 0 0 0 -5,-1.9 -39,-0.5 1,-0.1 -38,-0.3 -0.340 10.9-151.6 -63.1 146.4 16.5 31.7 103.3 372 414 A T - 0 0 8 1,-0.2 69,-0.1 -40,-0.1 -1,-0.1 -0.599 21.6 -71.0-118.0 176.4 15.2 28.3 102.4 373 415 A N - 0 0 20 -2,-0.2 -1,-0.2 -43,-0.1 43,-0.1 -0.149 56.9-106.0 -58.0 158.8 12.5 26.4 100.5 374 416 A Y - 0 0 28 36,-0.2 2,-2.0 67,-0.1 -1,-0.1 -0.696 21.5-118.7 -94.6 142.7 9.0 26.6 102.0 375 417 A P - 0 0 74 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.505 34.1-162.1 -80.1 79.4 7.4 23.7 103.8 376 418 A F - 0 0 2 -2,-2.0 3,-0.1 1,-0.2 34,-0.1 -0.473 7.6-164.4 -65.2 116.8 4.5 23.2 101.4 377 419 A R - 0 0 179 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.887 66.1 -12.6 -71.2 -42.3 1.8 21.1 103.3 378 420 A Q S > S- 0 0 77 28,-0.0 3,-2.0 1,-0.0 -1,-0.2 -0.943 80.6 -82.9-152.6 173.6 -0.2 20.2 100.2 379 421 A L G > S+ 0 0 55 -2,-0.3 3,-1.3 1,-0.3 8,-0.0 0.771 117.0 62.8 -52.2 -34.5 -0.7 21.0 96.5 380 422 A N G 3 S+ 0 0 113 1,-0.3 -1,-0.3 3,-0.0 -4,-0.0 0.468 85.2 75.1 -76.6 1.3 -3.0 24.0 97.1 381 423 A E G < S+ 0 0 24 -3,-2.0 2,-0.4 57,-0.0 -1,-0.3 0.393 81.5 87.0 -91.2 3.4 -0.3 25.9 98.9 382 424 A F < - 0 0 1 -3,-1.3 34,-0.0 1,-0.1 31,-0.0 -0.819 49.7-177.5-100.9 143.6 1.4 26.6 95.6 383 425 A D + 0 0 74 -2,-0.4 -1,-0.1 4,-0.0 5,-0.1 0.576 45.9 125.9-106.3 -25.0 0.4 29.6 93.4 384 426 A D >> - 0 0 1 1,-0.2 4,-2.1 2,-0.1 3,-0.5 -0.114 47.6-162.2 -40.8 107.3 2.9 28.6 90.7 385 427 A I H 3> S+ 0 0 43 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.744 92.7 62.7 -68.2 -21.6 0.9 28.3 87.5 386 428 A E H 3> S+ 0 0 14 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.896 105.9 46.1 -67.7 -36.5 3.8 26.3 86.1 387 429 A V H <> S+ 0 0 4 -3,-0.5 4,-2.4 2,-0.2 -2,-0.2 0.920 111.6 48.3 -70.6 -46.2 2.9 23.8 88.9 388 430 A K H X S+ 0 0 97 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.895 112.6 51.8 -62.4 -34.7 -0.8 23.8 88.2 389 431 A G H X S+ 0 0 1 -4,-2.2 4,-1.9 1,-0.2 -243,-0.3 0.869 108.8 49.3 -67.5 -37.3 0.1 23.4 84.6 390 432 A F H X>S+ 0 0 9 -4,-1.7 4,-2.1 1,-0.2 5,-0.5 0.858 105.8 58.2 -69.0 -35.8 2.3 20.4 85.4 391 433 A W H X>S+ 0 0 90 -4,-2.4 4,-2.1 2,-0.2 5,-2.0 0.911 107.6 46.3 -59.9 -44.8 -0.5 18.9 87.5 392 434 A Q H <>S+ 0 0 100 -4,-1.7 5,-0.5 3,-0.2 -2,-0.2 0.940 116.6 43.8 -63.7 -49.1 -2.9 18.9 84.4 393 435 A D H <5S+ 0 0 55 -4,-1.9 -2,-0.2 3,-0.1 -1,-0.2 0.719 131.1 18.6 -71.3 -24.8 -0.3 17.4 82.1 394 436 A Y H <>S+ 0 0 42 -4,-2.1 6,-1.5 -5,-0.1 5,-0.6 0.681 129.1 37.5-120.7 -26.7 1.1 14.7 84.4 395 437 A V T >< - 0 0 85 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.424 28.3-120.7 -75.5 151.6 1.0 10.0 91.2 402 444 A A H > S+ 0 0 58 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.834 112.7 52.0 -58.9 -35.4 -0.1 13.1 93.2 403 445 A T H > S+ 0 0 97 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.961 112.3 41.8 -67.7 -52.8 2.2 12.1 96.0 404 446 A E H > S+ 0 0 81 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.854 114.0 55.0 -62.9 -34.3 5.4 11.7 94.0 405 447 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.947 110.0 45.4 -62.6 -48.9 4.4 14.8 92.1 406 448 A L H X S+ 0 0 27 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.919 106.8 58.3 -61.0 -46.7 4.2 16.8 95.3 407 449 A D H < S+ 0 0 82 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.885 114.1 40.6 -50.9 -40.3 7.4 15.4 96.6 408 450 A N H >X S+ 0 0 18 -4,-1.6 4,-1.7 2,-0.2 3,-1.4 0.926 110.7 50.3 -79.1 -47.9 9.1 16.8 93.6 409 451 A V H 3X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.3 -1,-0.2 0.794 102.1 66.8 -64.0 -22.3 7.5 20.2 93.1 410 452 A R H 3< S+ 0 0 82 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.842 110.1 36.4 -62.2 -31.4 8.3 20.8 96.7 411 453 A L H <4 S+ 0 0 85 -3,-1.4 -2,-0.2 -4,-0.4 -1,-0.2 0.700 129.0 30.9 -93.4 -25.5 11.9 20.8 95.7 412 454 A T H < S+ 0 0 8 -4,-1.7 -3,-0.2 -120,-0.2 -2,-0.2 0.640 82.2 118.5-112.1 -16.1 11.7 22.5 92.3 413 455 A S >< - 0 0 2 -4,-2.7 3,-1.4 -5,-0.2 4,-0.2 -0.211 60.8-136.5 -58.3 141.0 8.8 25.0 92.4 414 456 A R G > S+ 0 0 16 1,-0.3 3,-1.5 -87,-0.2 -86,-0.3 0.680 99.3 77.3 -67.1 -20.0 9.6 28.7 91.8 415 457 A D G > S+ 0 0 2 1,-0.3 3,-1.7 2,-0.2 4,-0.4 0.774 76.6 75.4 -64.3 -20.9 7.3 29.4 94.7 416 458 A N G < S+ 0 0 0 -3,-1.4 3,-0.3 1,-0.3 -1,-0.3 0.835 102.6 38.7 -57.8 -31.5 10.1 28.3 97.0 417 459 A S G < S+ 0 0 0 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.266 105.0 71.3-102.3 9.9 11.8 31.6 96.3 418 460 A R < + 0 0 6 -3,-1.7 -1,-0.2 -4,-0.2 -2,-0.2 0.396 63.5 112.6-108.5 2.4 8.6 33.7 96.3 419 461 A T S S- 0 0 0 -4,-0.4 21,-0.1 -3,-0.3 20,-0.1 -0.508 83.5 -79.2 -74.5 145.7 7.7 33.8 100.0 420 462 A P - 0 0 0 0, 0.0 21,-0.3 0, 0.0 -401,-0.2 -0.038 52.4 -96.5 -47.8 140.6 8.0 37.3 101.6 421 463 A F - 0 0 0 -403,-2.4 2,-0.9 1,-0.1 -55,-0.1 -0.254 34.7-126.9 -57.7 143.9 11.5 38.5 102.6 422 464 A Q + 0 0 0 1,-0.2 27,-2.3 -3,-0.1 8,-0.1 -0.758 38.3 162.8-103.8 91.8 12.3 38.0 106.3 423 465 A W - 0 0 13 6,-1.2 27,-3.2 -2,-0.9 2,-0.2 0.914 62.2 -23.9 -74.2 -49.0 13.3 41.3 107.9 424 466 A N S S- 0 0 28 5,-1.8 7,-0.1 25,-0.2 25,-0.1 -0.782 70.3 -88.5-148.8-167.8 13.0 40.6 111.6 425 467 A D S S+ 0 0 94 -2,-0.2 3,-0.1 20,-0.1 4,-0.1 0.160 83.3 110.4-102.0 19.9 11.1 38.4 114.1 426 468 A T S > S- 0 0 73 1,-0.2 3,-1.8 2,-0.1 4,-0.2 -0.303 89.4 -54.1 -79.8 175.0 8.0 40.6 114.5 427 469 A L G > S+ 0 0 140 1,-0.3 3,-1.5 2,-0.2 5,-0.4 -0.213 132.4 12.0 -52.5 137.6 4.7 39.3 113.1 428 470 A N G > S- 0 0 43 1,-0.3 3,-2.2 2,-0.2 -1,-0.3 0.740 126.9 -79.7 63.7 22.9 5.0 38.5 109.4 429 471 A A G < S- 0 0 0 -3,-1.8 -5,-1.8 1,-0.3 -6,-1.2 0.751 79.3 -66.9 57.7 26.7 8.7 38.8 109.8 430 472 A G G < S+ 0 0 13 -3,-1.5 -1,-0.3 2,-0.3 -2,-0.2 0.680 113.3 116.8 69.8 16.7 8.5 42.6 109.6 431 473 A F S < S- 0 0 0 -3,-2.2 -410,-1.9 1,-0.3 2,-0.3 0.847 84.3 -17.9 -82.0 -37.5 7.4 42.3 106.0 432 474 A T - 0 0 7 -5,-0.4 -1,-0.3 -4,-0.3 -2,-0.3 -0.953 43.0-138.1-159.3 169.1 3.9 43.8 106.5 433 475 A R S S+ 0 0 196 -2,-0.3 2,-0.1 -3,-0.1 -5,-0.1 0.364 91.6 64.9-114.1 -3.8 1.4 44.5 109.2 434 476 A G S S- 0 0 23 1,-0.1 -409,-0.1 -6,-0.1 -2,-0.1 -0.072 111.6 -59.7 -98.1-157.4 -1.4 43.3 107.0 435 477 A K - 0 0 182 -411,-0.3 -1,-0.1 -2,-0.1 -2,-0.1 -0.814 59.0-118.5 -91.1 122.4 -2.0 39.8 105.7 436 478 A P - 0 0 26 0, 0.0 -409,-0.2 0, 0.0 -410,-0.1 -0.370 14.7-132.5 -60.0 136.0 1.0 38.7 103.6 437 479 A W S S+ 0 0 47 -411,-2.5 2,-0.3 -420,-0.2 -410,-0.1 0.773 92.4 24.5 -61.4 -27.7 -0.1 37.9 100.1 438 480 A F S S- 0 0 9 -412,-0.3 -1,-0.1 -20,-0.0 -57,-0.0 -0.994 105.3 -82.6-139.1 141.9 1.8 34.6 100.1 439 481 A H - 0 0 43 -2,-0.3 2,-0.3 -58,-0.1 -2,-0.1 -0.106 41.4-135.6 -49.5 132.2 2.7 32.4 103.2 440 482 A I - 0 0 23 -21,-0.1 -1,-0.1 1,-0.1 -19,-0.1 -0.698 26.5-103.0 -91.3 140.8 5.8 33.4 105.0 441 483 A N > - 0 0 7 -2,-0.3 3,-1.6 -21,-0.3 4,-0.1 -0.451 20.6-140.4 -66.5 126.8 8.3 30.7 106.1 442 484 A P G > S+ 0 0 76 0, 0.0 3,-1.3 0, 0.0 -1,-0.2 0.686 96.3 76.7 -59.8 -20.8 8.0 30.0 109.9 443 485 A N G >> + 0 0 39 1,-0.3 4,-3.4 2,-0.1 3,-1.8 0.419 64.4 98.1 -73.9 7.8 11.7 29.7 110.1 444 486 A Y G <4 + 0 0 42 -3,-1.6 -1,-0.3 1,-0.3 -3,-0.0 0.800 68.4 70.3 -63.6 -25.5 11.8 33.5 110.0 445 487 A V G <4 S+ 0 0 88 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.1 0.703 116.5 23.6 -64.0 -16.0 12.1 33.4 113.8 446 488 A E T <4 S+ 0 0 73 -3,-1.8 2,-0.9 1,-0.2 -2,-0.2 0.732 122.9 54.4-112.4 -48.2 15.6 32.1 113.1 447 489 A I S < S+ 0 0 0 -4,-3.4 2,-0.3 -23,-0.1 -1,-0.2 -0.791 74.2 126.7 -97.4 96.1 16.4 33.4 109.6 448 490 A N > - 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