==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLYCOSYL HYDROLASE 30-MAY-97 1JS4 . COMPND 2 MOLECULE: ENDO/EXOCELLULASE E4; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOBIFIDA FUSCA; . AUTHOR J.SAKON,D.B.WILSON,P.A.KARPLUS . 1210 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44533.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 805 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 158 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 96 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 362 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.2 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 4 2 2 0 0 0 2 0 2 2 4 2 0 4 4 2 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 20 4 6 4 0 0 2 2 2 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 . 0 2 0 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 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 1 A E 0 0 228 0, 0.0 444,-0.1 0, 0.0 443,-0.0 0.000 360.0 360.0 360.0 175.7 24.7 61.1 20.6 2 2 A P - 0 0 32 0, 0.0 3,-0.1 0, 0.0 439,-0.0 -0.321 360.0-138.9 -57.1 132.4 28.4 59.9 20.0 3 3 A A S S+ 0 0 71 1,-0.1 2,-0.3 2,-0.0 0, 0.0 0.813 92.0 16.7 -59.6 -33.4 28.5 58.0 16.7 4 4 A F S S- 0 0 46 364,-0.0 2,-1.7 352,-0.0 3,-0.1 -0.959 94.2-102.3-137.6 150.9 30.9 55.6 18.4 5 5 A N > + 0 0 39 -2,-0.3 4,-1.9 1,-0.2 3,-0.4 -0.595 39.7 178.2 -79.5 88.4 31.5 55.1 22.1 6 6 A Y H > S+ 0 0 3 -2,-1.7 4,-2.2 439,-0.5 -1,-0.2 0.789 76.9 58.3 -59.3 -31.8 34.8 57.0 22.5 7 7 A A H > S+ 0 0 0 438,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.890 106.8 46.5 -67.4 -40.3 34.9 56.3 26.2 8 8 A E H > S+ 0 0 32 -3,-0.4 4,-2.2 439,-0.2 -2,-0.2 0.901 111.4 52.3 -66.9 -42.5 34.8 52.5 25.7 9 9 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.918 111.9 45.8 -60.6 -42.9 37.4 52.8 23.0 10 10 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.919 109.3 55.5 -66.1 -43.4 39.7 54.7 25.4 11 11 A Q H X S+ 0 0 12 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.872 111.5 43.8 -56.1 -40.2 39.0 52.3 28.2 12 12 A K H X S+ 0 0 13 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.858 107.5 59.3 -76.4 -32.1 40.2 49.5 26.0 13 13 A S H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.890 103.6 52.2 -62.3 -39.0 43.2 51.4 24.8 14 14 A M H X S+ 0 0 0 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.851 106.8 53.4 -65.5 -33.3 44.4 51.8 28.4 15 15 A F H X S+ 0 0 4 -4,-1.0 4,-2.1 2,-0.2 -2,-0.2 0.898 101.6 59.8 -67.5 -40.4 44.1 48.0 28.8 16 16 A F H X S+ 0 0 0 -4,-2.0 4,-0.8 1,-0.2 -2,-0.2 0.930 104.2 49.5 -53.8 -48.8 46.2 47.4 25.7 17 17 A Y H >< S+ 0 0 0 -4,-1.5 3,-0.6 1,-0.2 -1,-0.2 0.854 107.9 54.0 -61.1 -33.6 49.1 49.3 27.3 18 18 A E H >< S+ 0 0 2 -4,-1.2 3,-1.3 1,-0.2 -1,-0.2 0.893 105.6 53.8 -68.6 -34.2 48.7 47.2 30.4 19 19 A A H 3< S+ 0 0 1 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.626 101.8 60.1 -73.4 -15.1 49.0 44.0 28.2 20 20 A Q T << S+ 0 0 2 -4,-0.8 34,-2.9 -3,-0.6 -1,-0.3 0.455 80.4 126.1 -90.8 -3.3 52.3 45.3 26.8 21 21 A R B < -A 53 0A 0 -3,-1.3 2,-0.3 -4,-0.2 32,-0.2 -0.210 41.0-163.9 -59.8 146.0 53.9 45.4 30.3 22 22 A S + 0 0 0 30,-2.0 2,-0.2 2,-0.1 16,-0.1 -0.846 48.6 35.3-124.1 161.2 57.2 43.7 30.9 23 23 A G B S-B 37 0B 0 14,-1.6 14,-1.4 -2,-0.3 2,-0.8 -0.565 108.8 -14.8 95.9-163.9 58.8 42.7 34.3 24 24 A K S S- 0 0 156 12,-0.2 -2,-0.1 -2,-0.2 12,-0.1 -0.722 72.9-138.9 -82.5 112.0 57.2 41.6 37.5 25 25 A L - 0 0 18 -2,-0.8 11,-0.1 1,-0.1 -2,-0.1 -0.395 19.8-107.4 -71.8 148.6 53.5 42.4 37.2 26 26 A P > - 0 0 42 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.159 25.1-109.5 -70.2 167.3 51.5 43.9 40.2 27 27 A E T 3 S+ 0 0 209 1,-0.3 -2,-0.1 3,-0.0 0, 0.0 0.847 118.7 59.3 -64.5 -35.9 49.0 42.0 42.3 28 28 A N T 3 S+ 0 0 108 2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.285 74.9 152.4 -78.4 10.6 46.3 44.2 40.7 29 29 A N < - 0 0 40 -3,-1.4 5,-0.0 1,-0.2 -4,-0.0 -0.170 29.6-166.2 -48.4 119.9 47.1 43.0 37.2 30 30 A R + 0 0 44 1,-0.1 2,-1.1 -15,-0.1 -1,-0.2 0.628 69.3 81.1 -84.0 -18.0 44.0 43.2 35.0 31 31 A V > - 0 0 0 1,-0.2 3,-2.2 -13,-0.1 -1,-0.1 -0.740 59.3-172.8 -94.4 92.6 45.3 41.0 32.2 32 32 A S T 3 S+ 0 0 52 -2,-1.1 -1,-0.2 1,-0.3 423,-0.1 0.674 81.7 57.6 -57.7 -23.3 44.8 37.5 33.4 33 33 A W T 3 S+ 0 0 5 456,-0.1 458,-0.5 -3,-0.1 2,-0.4 0.312 94.3 82.2 -92.1 9.5 46.7 36.0 30.4 34 34 A R < + 0 0 6 -3,-2.2 2,-0.2 456,-0.2 -3,-0.1 -0.943 54.1 167.5-116.4 136.5 49.9 38.0 31.3 35 35 A G - 0 0 13 -2,-0.4 -12,-0.1 1,-0.1 456,-0.1 -0.724 46.4 -49.5-133.8-176.8 52.5 37.0 33.9 36 36 A D + 0 0 73 -2,-0.2 2,-0.3 -11,-0.1 -12,-0.2 -0.260 64.0 160.3 -59.4 139.8 56.0 37.9 34.9 37 37 A S B +B 23 0B 5 -14,-1.4 -14,-1.6 1,-0.1 14,-0.3 -0.974 48.2 32.1-156.2 162.9 58.5 38.1 32.1 38 38 A G > + 0 0 12 93,-0.5 3,-1.5 -2,-0.3 13,-0.2 0.843 65.0 155.8 53.3 37.0 61.9 39.6 31.2 39 39 A L T 3 + 0 0 89 1,-0.3 11,-0.1 -16,-0.2 -1,-0.1 0.564 67.9 51.9 -71.1 -9.4 62.9 39.2 34.9 40 40 A N T > S+ 0 0 133 9,-0.1 3,-1.6 8,-0.1 4,-0.4 0.150 75.3 139.5-113.5 19.3 66.6 39.1 34.0 41 41 A D T < S+ 0 0 5 -3,-1.5 8,-2.6 1,-0.3 9,-0.2 -0.466 74.7 15.2 -67.3 125.5 66.6 42.3 32.0 42 42 A G T > >S+ 0 0 0 96,-0.5 5,-2.5 -2,-0.3 3,-2.2 0.174 89.6 116.0 96.6 -15.1 69.7 44.3 32.7 43 43 A A G X 5 + 0 0 61 -3,-1.6 3,-1.8 1,-0.3 -2,-0.1 0.852 67.3 64.8 -54.4 -36.8 71.5 41.4 34.4 44 44 A D G 3 5S+ 0 0 91 -4,-0.4 -1,-0.3 94,-0.3 -3,-0.1 0.665 112.7 34.1 -62.8 -16.8 74.2 41.4 31.6 45 45 A V G < 5S- 0 0 53 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.118 118.1-105.5-123.2 17.9 75.3 44.8 32.8 46 46 A G T < 5S+ 0 0 71 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.750 82.8 118.2 64.2 27.9 74.6 44.4 36.5 47 47 A L S -C 117 0C 3 -2,-0.9 4,-2.0 -9,-0.2 55,-0.2 -0.797 7.7-161.0 -86.8 103.7 62.8 49.9 22.0 63 63 A G H > S+ 0 0 6 53,-2.4 4,-2.2 -2,-0.9 5,-0.2 0.735 80.6 59.9 -56.7 -34.4 63.5 53.1 24.0 64 64 A F H > S+ 0 0 0 52,-0.4 4,-2.2 2,-0.2 5,-0.2 0.995 114.3 32.6 -62.8 -62.3 63.0 55.6 21.2 65 65 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.860 116.5 59.1 -63.7 -30.8 59.3 54.7 20.4 66 66 A M H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.937 108.5 44.7 -61.5 -45.6 58.6 53.8 24.0 67 67 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.939 113.0 50.1 -63.7 -48.6 59.6 57.4 25.1 68 68 A F H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.905 107.7 54.0 -56.2 -45.1 57.6 59.0 22.3 69 69 A T H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.943 109.1 49.4 -54.3 -48.0 54.5 57.0 23.2 70 70 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.915 110.3 49.6 -59.1 -45.1 54.9 58.3 26.8 71 71 A T H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.914 112.5 47.5 -62.0 -43.0 55.2 61.9 25.6 72 72 A M H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.882 111.8 49.6 -65.9 -40.6 52.1 61.6 23.4 73 73 A L H X S+ 0 0 0 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.922 113.1 46.8 -65.1 -44.0 50.0 59.9 26.1 74 74 A A H X S+ 0 0 0 -4,-2.5 4,-1.7 -5,-0.2 3,-0.3 0.946 108.6 56.1 -62.6 -45.9 51.0 62.6 28.6 75 75 A W H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.3 3,-0.5 0.912 107.1 48.7 -52.6 -48.0 50.3 65.4 26.0 76 76 A G H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -1,-0.3 0.851 109.6 51.8 -62.2 -37.1 46.7 64.1 25.6 77 77 A A H < S+ 0 0 5 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.751 111.7 48.0 -69.4 -27.8 46.1 64.0 29.3 78 78 A I H < S+ 0 0 55 -4,-1.7 -2,-0.2 -3,-0.5 -1,-0.2 0.871 114.6 44.9 -79.1 -41.5 47.3 67.6 29.6 79 79 A E H < S+ 0 0 33 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.895 132.6 16.4 -69.5 -41.6 45.1 68.8 26.7 80 80 A S X + 0 0 0 -4,-2.7 4,-1.2 -5,-0.2 3,-0.3 -0.552 60.5 153.8-136.1 71.7 42.0 66.9 27.9 81 81 A P H > S+ 0 0 51 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.855 80.9 61.8 -62.9 -28.7 42.1 65.7 31.5 82 82 A E H > S+ 0 0 73 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.878 97.4 55.1 -63.9 -39.3 38.3 66.0 31.4 83 83 A G H > S+ 0 0 0 -3,-0.3 4,-1.6 1,-0.2 6,-0.2 0.911 112.8 43.0 -60.5 -40.7 38.1 63.3 28.7 84 84 A Y H <>S+ 0 0 0 -4,-1.2 5,-2.0 2,-0.2 6,-1.3 0.880 115.1 49.3 -72.1 -38.6 40.1 61.0 30.9 85 85 A I H ><5S+ 0 0 91 -4,-2.5 3,-1.1 4,-0.2 -2,-0.2 0.953 112.0 47.7 -66.8 -46.4 38.1 61.9 34.0 86 86 A R H 3<5S+ 0 0 144 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.839 111.3 49.3 -64.2 -36.5 34.7 61.4 32.3 87 87 A S T 3<5S- 0 0 0 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.528 111.7-123.5 -80.3 -4.8 35.6 58.1 30.8 88 88 A G T < 5S+ 0 0 38 -3,-1.1 -3,-0.2 -4,-0.4 4,-0.2 0.712 81.9 115.2 69.8 21.6 36.8 57.0 34.3 89 89 A Q >>< + 0 0 5 -5,-2.0 4,-2.5 -6,-0.2 3,-0.6 0.481 34.9 98.8-101.7 -3.6 40.2 56.2 32.8 90 90 A M H 3> S+ 0 0 23 -6,-1.3 4,-2.7 1,-0.2 5,-0.2 0.899 84.3 50.6 -52.2 -45.5 42.4 58.8 34.5 91 91 A P H 3> S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.857 112.0 48.1 -62.2 -32.7 43.7 56.3 37.1 92 92 A Y H <> S+ 0 0 84 -3,-0.6 4,-2.6 2,-0.2 -2,-0.2 0.867 110.2 51.3 -75.4 -34.2 44.6 53.9 34.3 93 93 A L H X S+ 0 0 1 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.964 113.2 45.4 -64.5 -50.2 46.4 56.5 32.3 94 94 A K H X S+ 0 0 39 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.899 111.8 51.8 -59.5 -40.9 48.4 57.5 35.4 95 95 A D H X S+ 0 0 56 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.945 111.9 47.0 -61.7 -45.7 49.1 53.9 36.2 96 96 A N H X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.918 113.9 46.9 -61.9 -46.8 50.4 53.3 32.7 97 97 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.877 110.7 52.0 -64.8 -38.2 52.5 56.5 32.7 98 98 A R H X S+ 0 0 72 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.889 107.4 55.2 -65.3 -36.7 54.0 55.6 36.1 99 99 A W H X S+ 0 0 38 -4,-2.1 4,-1.1 -5,-0.2 -47,-0.6 0.936 112.4 39.2 -61.0 -51.5 54.9 52.2 34.8 100 100 A V H X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.861 115.9 52.0 -70.5 -33.8 56.9 53.5 31.8 101 101 A N H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.844 103.1 57.5 -71.7 -32.3 58.5 56.3 33.8 102 102 A D H X S+ 0 0 65 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.896 108.5 49.5 -63.2 -34.9 59.6 54.0 36.6 103 103 A Y H X S+ 0 0 4 -4,-1.1 4,-2.4 1,-0.2 -2,-0.2 0.926 106.7 53.1 -68.7 -45.8 61.5 52.2 33.8 104 104 A F H < S+ 0 0 5 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.847 107.8 52.5 -58.1 -36.7 63.1 55.3 32.4 105 105 A I H >< S+ 0 0 45 -4,-2.0 3,-1.3 1,-0.2 -1,-0.2 0.930 110.5 47.0 -64.3 -46.0 64.4 56.1 35.9 106 106 A K H 3< S+ 0 0 75 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.860 109.7 54.6 -61.8 -39.4 66.0 52.7 36.1 107 107 A A T 3< S+ 0 0 1 -4,-2.4 8,-2.7 1,-0.2 -1,-0.3 0.441 99.8 65.3 -76.0 -1.2 67.4 53.1 32.6 108 108 A H < + 0 0 5 -3,-1.3 -1,-0.2 6,-0.2 6,-0.1 -0.606 56.6 160.4-121.7 70.5 69.1 56.4 33.7 109 109 A P S S+ 0 0 69 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.795 71.6 11.8 -63.6 -30.6 71.7 55.2 36.3 110 110 A S B > S-E 113 0D 52 3,-0.6 3,-2.5 -3,-0.1 0, 0.0 -0.983 91.1 -93.3-146.9 156.2 73.7 58.4 36.0 111 111 A P T 3 S+ 0 0 65 0, 0.0 77,-0.2 0, 0.0 -1,-0.1 0.766 121.0 32.6 -39.3 -47.9 73.3 61.8 34.3 112 112 A N T 3 S+ 0 0 53 76,-0.1 2,-0.5 75,-0.1 -4,-0.0 0.108 103.0 87.5-102.6 22.8 74.9 61.0 30.9 113 113 A V B < +E 110 0D 25 -3,-2.5 -3,-0.6 31,-0.2 2,-0.4 -0.976 46.4 172.0-125.8 123.6 74.0 57.3 30.7 114 114 A L E - D 0 143C 3 29,-2.3 29,-2.2 -2,-0.5 2,-0.6 -0.967 25.5-144.0-134.9 118.0 70.8 56.1 29.1 115 115 A Y E + D 0 142C 27 -8,-2.7 27,-0.3 -2,-0.4 3,-0.1 -0.718 23.6 174.6 -79.1 118.4 69.9 52.5 28.4 116 116 A V E + 0 0 1 25,-1.1 -53,-2.4 -2,-0.6 -52,-0.4 0.407 55.6 32.6-107.5 -1.4 67.9 52.6 25.2 117 117 A Q E -CD 62 141C 1 24,-1.5 24,-2.8 -55,-0.2 2,-0.4 -0.956 45.2-174.0-161.1 137.2 67.3 48.9 24.3 118 118 A V E +CD 61 140C 0 -57,-1.2 -57,-2.2 -2,-0.3 22,-0.2 -0.986 67.1 23.3-130.3 114.2 66.9 45.6 26.0 119 119 A G S S- 0 0 0 20,-3.2 2,-0.5 -2,-0.4 19,-0.1 -0.142 81.5 -94.9 111.8 153.7 66.8 42.6 23.6 120 120 A D > - 0 0 46 17,-0.3 4,-3.1 1,-0.1 5,-0.3 -0.944 23.8-141.5-108.7 124.2 68.1 41.9 20.1 121 121 A G H > S+ 0 0 0 -2,-0.5 4,-2.3 80,-0.4 -1,-0.1 0.847 99.2 41.7 -48.8 -47.2 65.7 42.5 17.2 122 122 A D H > S+ 0 0 107 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.911 116.5 46.3 -71.4 -44.1 66.8 39.5 15.2 123 123 A A H >4 S+ 0 0 37 1,-0.2 3,-0.6 2,-0.2 4,-0.5 0.939 116.5 47.3 -63.9 -42.2 67.1 37.0 18.0 124 124 A D H >< S+ 0 0 3 -4,-3.1 3,-0.9 1,-0.2 -2,-0.2 0.903 111.2 48.9 -66.0 -44.8 63.8 38.1 19.4 125 125 A H H 3< S+ 0 0 69 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.570 97.5 70.2 -74.0 -12.4 61.9 38.0 16.1 126 126 A K T << S+ 0 0 180 -4,-0.9 2,-0.4 -3,-0.6 -1,-0.2 0.703 94.1 64.1 -76.3 -21.1 63.2 34.5 15.2 127 127 A W < - 0 0 18 -3,-0.9 2,-0.6 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6,-0.4 2,-0.2 -1,-0.3 0.558 91.6 64.4 -68.4 -7.2 71.0 54.4 15.8 198 198 A D G <4 S+ 0 0 48 -3,-2.1 638,-2.1 -50,-0.2 -1,-0.3 0.606 113.0 34.1 -86.3 -14.3 74.7 55.0 15.1 199 199 A a T <4 S+ 0 0 33 -3,-2.1 -2,-0.2 -4,-0.3 -57,-0.2 0.673 117.3 46.2-111.2 -31.4 75.4 53.5 18.5 200 200 A V S >< S- 0 0 5 -4,-2.0 2,-2.5 -59,-0.1 3,-0.6 -0.917 86.4-110.3-118.5 149.3 72.8 50.8 19.1 201 201 A P T 3 S+ 0 0 62 0, 0.0 -80,-0.4 0, 0.0 -4,-0.1 -0.326 84.9 107.3 -74.7 62.4 71.6 48.1 16.7 202 202 A A T >> + 0 0 0 -2,-2.5 4,-3.1 -5,-0.2 3,-2.0 0.409 41.2 102.1-116.5 -2.9 68.1 49.6 16.2 203 203 A G H <> S+ 0 0 29 -3,-0.6 4,-0.7 -6,-0.4 -1,-0.1 0.817 78.4 53.6 -52.3 -38.6 68.7 50.9 12.6 204 204 A A H 34 S+ 0 0 90 2,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.560 126.0 23.0 -75.6 -7.6 66.7 48.0 11.0 205 205 A F H <4 S+ 0 0 55 -3,-2.0 -2,-0.2 0, 0.0 -1,-0.1 0.717 139.4 11.4-122.5 -54.9 63.7 48.8 13.2 206 206 A Y H < S+ 0 0 22 -4,-3.1 -3,-0.2 2,-0.0 -2,-0.2 -0.466 75.7 176.3-129.8 61.9 63.7 52.3 14.5 207 207 A N < - 0 0 41 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278 A Q H 3> S+ 0 0 120 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.809 102.4 71.6 -53.5 -34.8 52.7 83.9 12.7 279 279 A K H 3> S+ 0 0 70 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.880 105.0 35.7 -47.8 -50.7 55.9 82.0 12.0 280 280 A Y H <> S+ 0 0 2 -3,-1.2 4,-3.1 2,-0.2 5,-0.3 0.862 113.6 58.4 -75.3 -38.6 54.5 78.8 13.6 281 281 A I H X S+ 0 0 40 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.896 105.0 51.1 -59.2 -40.5 50.9 79.4 12.4 282 282 A D H X S+ 0 0 73 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.933 113.6 44.1 -64.0 -45.3 52.1 79.5 8.8 283 283 A D H X S+ 0 0 4 -4,-1.2 4,-2.3 -5,-0.2 -2,-0.2 0.961 115.7 45.8 -63.9 -52.7 54.0 76.1 9.2 284 284 A A H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 5,-0.3 0.898 114.0 50.6 -57.6 -42.9 51.2 74.4 11.1 285 285 A N H X S+ 0 0 17 -4,-2.6 4,-2.1 -5,-0.3 -1,-0.2 0.900 109.3 49.9 -62.2 -44.9 48.6 75.7 8.6 286 286 A R H X S+ 0 0 45 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.923 113.0 47.1 -60.6 -46.9 50.6 74.5 5.6 287 287 A W H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.960 115.2 43.0 -60.3 -56.0 51.0 71.0 7.1 288 288 A L 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0 -2,-0.3 2,-0.8 -6,-0.2 -6,-0.2 -0.808 23.7-165.0 -89.2 112.8 44.0 59.6 4.7 309 309 A V + 0 0 6 -8,-2.5 3,-0.1 -2,-0.7 7,-0.1 -0.837 18.8 168.2-107.0 98.9 46.7 57.1 3.7 310 310 A L - 0 0 20 -2,-0.8 2,-0.3 5,-0.3 -1,-0.2 0.897 66.3 -21.0 -73.7 -42.8 50.2 58.5 4.3 311 311 A D - 0 0 55 2,-0.1 -1,-0.2 -10,-0.0 7,-0.1 -0.939 66.9 -95.5-158.1 174.5 52.2 55.3 3.8 312 312 A T S S+ 0 0 59 -2,-0.3 2,-0.5 2,-0.1 3,-0.5 0.751 98.9 74.5 -70.5 -31.8 51.9 51.5 3.8 313 313 A W S S- 0 0 118 1,-0.2 5,-0.2 2,-0.1 -2,-0.1 -0.800 117.5 -15.9 -92.9 128.5 53.1 51.0 7.4 314 314 A G S > S+ 0 0 0 107,-0.5 4,-1.9 -2,-0.5 3,-0.3 0.892 75.9 172.6 48.9 46.8 50.8 51.8 10.3 315 315 A A H > S+ 0 0 0 -3,-0.5 4,-1.9 1,-0.2 -5,-0.3 0.915 76.1 46.0 -50.6 -50.2 48.6 53.8 8.0 316 316 A L H > S+ 0 0 3 88,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.820 106.3 59.9 -65.4 -31.8 45.9 54.4 10.7 317 317 A R H > S+ 0 0 10 -3,-0.3 4,-2.1 87,-0.3 -1,-0.2 0.911 107.3 46.4 -61.9 -41.8 48.5 55.3 13.2 318 318 A Y H X S+ 0 0 19 -4,-1.9 4,-2.4 -3,-0.3 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