==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-FEB-12 4DOD . COMPND 2 MOLECULE: 1,4-BETA-GLUCANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CALDICELLULOSIRUPTOR BESCII; . AUTHOR P.M.ALAHUHTA,V.V.LUNIN . 454 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 298 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 20 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 175 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 1 1 0 0 0 1 0 0 1 0 2 1 1 2 1 1 0 1 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 7 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 22 A A 0 0 114 0, 0.0 442,-0.2 0, 0.0 441,-0.1 0.000 360.0 360.0 360.0 94.5 -13.0 59.4 39.7 2 23 A S + 0 0 93 440,-3.3 441,-0.1 3,-0.1 2,-0.1 0.260 360.0 81.5-124.6 8.9 -14.0 59.0 43.4 3 24 A G S S- 0 0 33 439,-0.8 436,-0.0 2,-0.3 435,-0.0 -0.451 88.2 -98.4-119.6-179.4 -11.8 61.6 45.2 4 25 A S S S+ 0 0 94 -2,-0.1 2,-0.3 2,-0.0 -1,-0.0 0.607 101.5 31.7 -79.1 -11.8 -11.7 65.3 45.9 5 26 A F S S- 0 0 47 438,-0.1 2,-1.4 362,-0.0 -2,-0.3 -0.938 89.3 -98.7-140.5 160.8 -9.3 66.2 43.0 6 27 A N > + 0 0 51 -2,-0.3 4,-2.0 1,-0.2 438,-0.2 -0.717 42.2 177.9 -84.3 92.1 -8.4 65.0 39.5 7 28 A Y H > S+ 0 0 2 -2,-1.4 4,-2.5 436,-1.3 432,-0.3 0.734 75.1 56.6 -71.5 -28.3 -5.3 63.0 40.5 8 29 A G H > S+ 0 0 0 436,-0.3 4,-2.7 435,-0.3 -1,-0.2 0.912 109.3 45.2 -67.1 -43.8 -4.7 61.8 37.0 9 30 A E H > S+ 0 0 37 2,-0.2 4,-2.5 436,-0.2 5,-0.2 0.903 114.5 50.0 -59.3 -45.9 -4.5 65.4 35.7 10 31 A A H X S+ 0 0 1 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.944 112.5 46.6 -63.5 -46.6 -2.3 66.3 38.7 11 32 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.961 112.0 51.3 -56.0 -48.2 0.0 63.3 38.0 12 33 A Q H X S+ 0 0 5 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.923 114.8 41.2 -59.8 -44.0 0.2 64.1 34.3 13 34 A K H X S+ 0 0 11 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.887 109.9 57.9 -73.5 -37.5 1.1 67.7 34.9 14 35 A A H < S+ 0 0 0 -4,-2.7 4,-0.4 -5,-0.2 -2,-0.2 0.850 111.6 43.5 -64.7 -29.4 3.6 66.9 37.8 15 36 A I H >< S+ 0 0 2 -4,-2.2 3,-1.4 1,-0.2 4,-0.5 0.898 109.6 57.1 -76.8 -43.0 5.5 64.6 35.4 16 37 A M H >X S+ 0 0 0 -4,-2.1 3,-1.4 -5,-0.3 4,-0.9 0.806 88.8 75.1 -58.7 -34.1 5.3 67.2 32.7 17 38 A F H >X S+ 0 0 0 -4,-2.1 3,-0.9 1,-0.3 4,-0.6 0.861 87.2 62.5 -43.3 -41.0 7.0 69.8 34.9 18 39 A Y H X4 S+ 0 0 0 -3,-1.4 3,-0.9 -4,-0.4 4,-0.4 0.829 93.3 63.3 -64.8 -31.1 10.3 67.9 34.3 19 40 A E H X4 S+ 0 0 1 -3,-1.4 3,-1.3 -4,-0.5 -1,-0.3 0.896 99.6 53.6 -50.9 -46.1 10.0 68.8 30.6 20 41 A F H << S+ 0 0 1 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.670 105.4 53.6 -69.1 -16.8 10.3 72.4 31.4 21 42 A Q T << S+ 0 0 1 -3,-0.9 34,-2.9 -4,-0.6 -1,-0.2 0.422 81.2 129.0 -92.5 -1.8 13.5 71.9 33.4 22 43 A M B < -A 54 0A 0 -3,-1.3 2,-0.4 -4,-0.4 32,-0.2 -0.285 40.0-163.0 -64.4 137.4 15.2 70.1 30.5 23 44 A S + 0 0 0 30,-2.6 2,-0.3 2,-0.1 16,-0.1 -0.913 47.3 18.2-118.5 147.9 18.6 71.4 29.5 24 45 A G B S-B 38 0B 0 14,-0.9 14,-1.3 -2,-0.4 2,-0.7 -0.687 108.9 -4.4 100.3-153.0 20.5 70.7 26.3 25 46 A K S S- 0 0 135 -2,-0.3 -2,-0.1 12,-0.2 12,-0.1 -0.717 75.3-130.3 -86.5 111.5 19.4 69.6 22.9 26 47 A L - 0 0 24 -2,-0.7 11,-0.1 -4,-0.1 2,-0.1 -0.446 17.1-134.8 -72.2 129.6 15.7 68.8 23.1 27 48 A P > - 0 0 35 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.375 25.5-104.7 -78.4 163.4 14.6 65.4 21.7 28 49 A N T 3 S+ 0 0 176 1,-0.3 -2,-0.1 -2,-0.1 0, 0.0 0.604 112.0 69.6 -67.0 -8.4 11.5 65.0 19.5 29 50 A W T 3 + 0 0 80 67,-0.0 -1,-0.3 2,-0.0 2,-0.1 0.588 68.2 115.3 -85.1 -7.1 9.4 63.5 22.3 30 51 A V < - 0 0 25 -3,-1.6 421,-0.0 1,-0.1 -4,-0.0 -0.425 55.0-155.6 -61.7 131.4 9.2 66.7 24.2 31 52 A R + 0 0 25 -2,-0.1 -1,-0.1 -15,-0.1 420,-0.1 0.852 63.3 75.8 -80.2 -39.8 5.5 67.8 24.2 32 53 A N - 0 0 13 1,-0.1 421,-0.2 421,-0.1 -2,-0.0 -0.336 60.5-152.8 -78.4 162.7 5.7 71.6 24.7 33 54 A N S S+ 0 0 87 419,-1.1 420,-0.1 1,-0.1 -1,-0.1 0.180 80.9 69.1-117.5 20.6 6.7 74.1 22.0 34 55 A W S S+ 0 0 26 418,-0.4 2,-0.3 2,-0.1 -1,-0.1 0.657 79.7 75.6-117.1 -17.6 8.1 76.9 24.1 35 56 A R - 0 0 14 97,-0.0 2,-0.2 98,-0.0 3,-0.1 -0.698 64.0-175.9 -83.5 148.7 11.3 75.5 25.5 36 57 A G - 0 0 25 -2,-0.3 -12,-0.1 1,-0.1 -2,-0.1 -0.706 38.0 -55.4-133.3 179.8 14.2 75.3 23.1 37 58 A D + 0 0 65 -2,-0.2 2,-0.3 -11,-0.1 -12,-0.2 -0.312 63.8 166.0 -58.0 141.0 17.8 74.1 22.9 38 59 A S B +B 24 0B 4 -14,-1.3 -14,-0.9 1,-0.1 95,-0.2 -0.979 47.4 23.9-153.2 160.7 19.9 75.5 25.7 39 60 A A > + 0 0 14 93,-0.5 3,-1.1 -2,-0.3 13,-0.2 0.902 65.3 160.0 52.3 40.7 23.3 75.0 27.5 40 61 A L T 3 + 0 0 92 1,-0.2 11,-0.2 -16,-0.2 -1,-0.1 0.688 65.9 54.9 -74.6 -17.1 24.6 73.3 24.4 41 62 A K T > S+ 0 0 157 9,-0.1 3,-2.4 8,-0.1 4,-0.4 0.259 73.9 139.2 -94.3 5.7 28.3 73.9 25.3 42 63 A D T < S+ 0 0 3 -3,-1.1 8,-2.8 1,-0.3 9,-0.3 -0.342 73.8 16.7 -54.5 130.8 28.0 72.2 28.7 43 64 A G T > >S+ 0 0 0 96,-0.5 3,-2.3 6,-0.2 5,-1.9 0.136 91.9 109.8 93.4 -18.4 31.1 70.1 29.3 44 65 A Q G X 5 + 0 0 126 -3,-2.4 3,-1.2 1,-0.3 -2,-0.1 0.762 67.7 65.9 -74.7 -23.1 33.2 71.7 26.6 45 66 A D G 3 5S+ 0 0 86 -4,-0.4 -1,-0.3 1,-0.2 -3,-0.1 0.658 113.2 36.0 -63.5 -14.1 35.5 73.4 29.2 46 67 A N G < 5S- 0 0 55 -3,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.038 120.4-104.9-126.3 17.0 36.5 69.8 30.1 47 68 A G T < 5S+ 0 0 70 -3,-1.2 2,-0.3 1,-0.2 -3,-0.2 0.685 84.1 106.7 71.7 23.9 36.4 68.3 26.6 48 69 A L S -C 118 0C 3 -2,-0.7 4,-1.7 -9,-0.3 55,-0.2 -0.943 12.4-159.1-109.1 107.5 23.4 70.4 40.6 64 85 A N H > S+ 0 0 1 53,-2.3 4,-2.4 -2,-0.6 5,-0.2 0.696 78.9 66.6 -75.3 -15.1 23.7 66.6 40.4 65 86 A L H > S+ 0 0 0 52,-0.3 4,-2.6 2,-0.2 5,-0.2 0.997 112.2 31.4 -66.8 -53.6 22.9 65.8 44.0 66 87 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.877 119.3 57.8 -72.8 -23.2 19.2 66.9 43.9 67 88 A M H X S+ 0 0 1 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.926 110.3 41.2 -67.0 -42.1 19.1 65.9 40.3 68 89 A S H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.860 111.2 56.4 -75.1 -37.9 20.1 62.3 41.1 69 90 A Y H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.949 108.5 48.6 -51.5 -49.0 17.9 62.2 44.1 70 91 A T H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.948 108.8 54.1 -58.5 -45.4 15.0 63.1 41.8 71 92 A G H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 5,-0.2 0.937 109.8 46.0 -53.2 -47.4 16.1 60.4 39.4 72 93 A T H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.915 112.1 51.3 -64.7 -42.9 16.0 57.8 42.0 73 94 A M H X S+ 0 0 1 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.870 107.3 52.3 -64.0 -39.5 12.6 58.9 43.3 74 95 A L H X S+ 0 0 2 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.936 112.0 45.9 -66.5 -42.2 11.0 58.9 39.9 75 96 A S H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.905 109.9 55.4 -64.8 -36.3 12.2 55.3 39.3 76 97 A W H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.918 103.3 55.2 -63.6 -38.1 11.0 54.4 42.8 77 98 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.927 112.1 42.9 -57.3 -46.9 7.5 55.7 41.9 78 99 A V H X S+ 0 0 5 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.913 110.1 56.7 -65.2 -38.5 7.4 53.3 38.9 79 100 A Y H < S+ 0 0 93 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.911 118.6 32.5 -62.7 -38.9 8.8 50.5 40.9 80 101 A E H < S+ 0 0 39 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.848 133.4 23.2 -83.1 -41.7 5.9 50.8 43.4 81 102 A Y H >X + 0 0 9 -4,-2.4 4,-1.6 -5,-0.2 3,-1.3 -0.098 67.7 139.0-128.6 34.6 3.0 52.0 41.3 82 103 A K H 3X S+ 0 0 80 -4,-1.2 4,-2.4 1,-0.3 3,-0.2 0.874 74.7 57.8 -45.2 -47.1 3.7 50.9 37.7 83 104 A D H 3> S+ 0 0 132 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.779 103.8 51.6 -61.2 -27.6 0.1 49.9 37.1 84 105 A A H <> S+ 0 0 5 -3,-1.3 4,-2.0 2,-0.2 6,-0.3 0.878 110.4 49.9 -73.0 -40.1 -1.2 53.4 38.1 85 106 A F H <>S+ 0 0 0 -4,-1.6 5,-2.3 -3,-0.2 6,-1.5 0.905 113.3 46.3 -64.7 -37.6 1.3 54.8 35.5 86 107 A V H ><5S+ 0 0 81 -4,-2.4 3,-1.3 -5,-0.2 -2,-0.2 0.962 112.8 48.4 -71.1 -45.3 -0.0 52.4 32.9 87 108 A K H 3<5S+ 0 0 144 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.845 114.1 46.1 -66.4 -36.1 -3.7 53.0 33.6 88 109 A S T 3<5S- 0 0 9 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.477 109.9-119.5 -85.8 -0.8 -3.3 56.8 33.5 89 110 A G T < 5S+ 0 0 42 -3,-1.3 4,-0.2 -4,-0.4 -3,-0.2 0.737 84.8 112.9 72.1 15.8 -1.2 56.7 30.3 90 111 A Q >< + 0 0 7 -5,-2.3 4,-2.5 -6,-0.3 5,-0.3 0.494 42.7 89.5-102.6 -5.6 1.7 58.3 32.1 91 112 A L H > S+ 0 0 28 -6,-1.5 4,-2.5 1,-0.2 5,-0.2 0.914 86.9 51.8 -60.0 -46.1 4.3 55.5 32.1 92 113 A E H > S+ 0 0 118 -7,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.896 111.6 48.5 -62.2 -35.3 5.8 56.5 28.8 93 114 A H H > S+ 0 0 33 -4,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.923 112.0 45.2 -72.4 -42.1 6.3 60.1 30.0 94 115 A I H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.921 113.2 51.6 -71.5 -37.1 7.9 59.3 33.3 95 116 A L H X S+ 0 0 10 -4,-2.5 4,-2.9 -5,-0.3 5,-0.2 0.886 106.3 55.5 -61.0 -40.3 10.2 56.7 31.7 96 117 A N H X S+ 0 0 18 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.897 110.9 43.9 -55.2 -45.4 11.2 59.4 29.1 97 118 A Q H X S+ 0 0 2 -4,-1.6 4,-2.4 2,-0.2 5,-0.2 0.898 112.8 51.2 -68.9 -40.0 12.2 61.7 32.0 98 119 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 5,-0.3 0.943 113.5 45.9 -63.3 -42.0 14.0 58.8 33.9 99 120 A E H X S+ 0 0 31 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.908 111.4 53.7 -66.0 -40.7 15.9 57.9 30.7 100 121 A W H X S+ 0 0 33 -4,-2.1 4,-1.3 -5,-0.2 -47,-0.5 0.919 112.2 40.4 -58.6 -53.0 16.7 61.6 30.1 101 122 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.933 115.7 49.9 -71.6 -39.4 18.3 62.3 33.4 102 123 A N H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.871 104.3 59.1 -70.1 -28.4 20.2 59.0 33.7 103 124 A D H X S+ 0 0 47 -4,-2.4 4,-1.9 -5,-0.3 -1,-0.2 0.912 105.8 50.0 -61.5 -38.4 21.6 59.5 30.2 104 125 A Y H X S+ 0 0 2 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.893 107.2 53.6 -64.5 -43.7 23.1 62.7 31.6 105 126 A F H < S+ 0 0 0 -4,-2.0 4,-0.3 2,-0.2 -2,-0.2 0.894 107.0 52.1 -59.9 -36.2 24.6 60.9 34.6 106 127 A V H >< S+ 0 0 35 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.930 108.8 50.5 -64.2 -42.3 26.3 58.4 32.2 107 128 A K H 3< S+ 0 0 69 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.847 105.9 56.1 -58.7 -42.1 27.8 61.4 30.3 108 129 A C T 3< S+ 0 0 0 -4,-2.1 8,-2.7 1,-0.2 -1,-0.3 0.515 97.4 69.3 -68.2 -6.6 29.0 62.7 33.7 109 130 A H < + 0 0 8 -3,-1.6 -1,-0.2 -4,-0.3 6,-0.2 -0.603 53.3 149.7-117.8 74.0 30.9 59.4 34.2 110 131 A P S S+ 0 0 58 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.608 70.8 24.4 -87.8 -16.0 33.7 59.5 31.6 111 132 A S B > S-D 114 0C 69 3,-0.8 3,-2.8 1,-0.0 0, 0.0 -0.955 91.7-105.0-139.8 150.1 36.3 57.4 33.7 112 133 A K T 3 S+ 0 0 93 1,-0.3 77,-0.2 -2,-0.3 -1,-0.0 0.752 121.8 29.4 -38.8 -46.5 35.6 54.8 36.5 113 134 A Y T 3 S+ 0 0 53 76,-0.1 33,-0.6 75,-0.1 2,-0.4 -0.238 103.9 90.1-114.6 38.2 36.7 57.3 39.2 114 135 A V E < +DE 111 145C 29 -3,-2.8 -3,-0.8 31,-0.2 2,-0.4 -0.973 48.7 170.3-132.0 119.2 35.8 60.6 37.5 115 136 A Y E - E 0 144C 0 29,-2.2 29,-2.6 -2,-0.4 2,-0.4 -0.961 26.1-145.2-135.0 120.0 32.3 62.1 38.0 116 137 A Y E + E 0 143C 9 -8,-2.7 27,-0.3 -2,-0.4 3,-0.1 -0.704 21.0 175.4 -81.0 126.4 31.1 65.4 36.9 117 138 A Y E + 0 0 4 25,-2.3 -53,-2.3 -2,-0.4 -52,-0.3 0.381 56.5 30.2-116.6 -3.6 28.7 66.7 39.6 118 139 A Q E -CE 63 142C 2 24,-1.1 24,-2.5 -55,-0.2 2,-0.4 -0.966 45.1-169.7-159.0 140.5 27.9 70.2 38.4 119 140 A V E +CE 62 141C 0 -57,-1.8 -57,-2.9 -2,-0.3 22,-0.2 -0.966 66.1 34.9-130.6 122.5 27.5 72.4 35.4 120 141 A G S S- 0 0 0 20,-3.0 2,-0.5 -2,-0.4 19,-0.2 -0.156 77.7-103.9 113.6 148.1 27.1 76.1 36.1 121 142 A D > - 0 0 46 17,-0.4 4,-2.7 1,-0.1 5,-0.3 -0.932 24.7-143.2-101.1 128.9 28.4 78.5 38.6 122 143 A G H > S+ 0 0 2 -2,-0.5 4,-2.6 79,-0.4 5,-0.2 0.906 97.7 46.4 -62.3 -47.4 25.8 79.4 41.3 123 144 A S H > S+ 0 0 83 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.946 117.3 41.3 -61.0 -46.2 26.8 83.1 41.6 124 145 A K H 4 S+ 0 0 91 1,-0.2 4,-0.3 2,-0.2 -2,-0.2 0.905 117.0 48.6 -70.7 -43.2 27.1 83.8 37.9 125 146 A D H >< S+ 0 0 2 -4,-2.7 3,-1.1 1,-0.2 -2,-0.2 0.930 113.5 46.1 -62.1 -45.0 23.9 81.8 37.0 126 147 A H H 3< S+ 0 0 62 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.776 98.9 70.0 -74.2 -20.0 21.8 83.5 39.7 127 148 A A T 3< S+ 0 0 79 -4,-1.4 2,-0.4 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0 0 114 1,-0.2 -1,-0.3 50,-0.0 -3,-0.0 0.687 127.8 33.8 -87.4 -13.1 42.0 62.4 45.1 148 169 A S S S- 0 0 50 -3,-0.3 -3,-2.0 50,-0.1 -1,-0.2 -0.726 95.0-171.9-139.9 70.9 39.2 65.0 45.3 149 170 A P - 0 0 9 0, 0.0 49,-2.1 0, 0.0 50,-0.6 -0.218 33.4-172.8 -86.8 166.9 36.1 62.9 46.2 150 171 A G > + 0 0 1 48,-0.2 4,-2.5 47,-0.1 46,-0.3 -0.438 14.7 167.1-149.1 64.3 32.3 63.3 46.4 151 172 A S H > S+ 0 0 0 44,-2.5 4,-2.1 1,-0.2 5,-0.2 0.813 75.4 56.4 -53.5 -35.5 30.9 60.1 48.0 152 173 A T H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.980 114.7 35.7 -66.1 -50.9 27.5 61.7 48.7 153 174 A V H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.872 118.2 52.1 -71.0 -38.8 26.7 62.8 45.0 154 175 A V H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.902 112.5 45.3 -62.5 -45.3 28.5 59.7 43.5 155 176 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.885 111.6 50.8 -68.5 -41.5 26.4 57.4 45.7 156 177 A E H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.914 111.1 50.3 -63.4 -36.9 23.1 59.2 45.0 157 178 A T H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.929 107.2 53.6 -65.8 -39.5 23.9 59.0 41.3 158 179 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.885 108.1 51.4 -56.8 -43.7 24.6 55.3 41.7 159 180 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.924 108.3 50.9 -59.9 -46.0 21.2 54.9 43.2 160 181 A S H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.936 113.5 44.3 -59.3 -46.9 19.5 56.7 40.4 161 182 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.896 112.9 50.4 -70.2 -38.8 21.2 54.5 37.8 162 183 A A H X S+ 0 0 0 -4,-2.7 4,-0.9 -5,-0.2 -1,-0.2 0.942 113.2 45.9 -64.8 -45.2 20.5 51.3 39.6 163 184 A A H >X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 3,-0.7 0.892 112.4 51.2 -60.4 -45.5 16.8 52.2 40.1 164 185 A A H 3X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.849 102.2 61.6 -60.6 -36.8 16.5 53.2 36.4 165 186 A S H 3< S+ 0 0 9 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.791 107.7 45.2 -59.5 -30.1 18.1 49.9 35.4 166 187 A I H X< S+ 0 0 45 -4,-0.9 3,-0.7 -3,-0.7 4,-0.4 0.946 118.5 37.9 -73.0 -55.3 15.2 48.1 36.9 167 188 A V H 3< S+ 0 0 18 -4,-1.9 4,-0.3 1,-0.2 3,-0.2 0.721 119.2 46.3 -80.5 -16.6 12.3 50.2 35.6 168 189 A L T 3X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.2 8,-0.3 0.437 84.9 95.0-101.7 2.2 13.7 50.8 32.1 169 190 A K T <4 S+ 0 0 134 -3,-0.7 -1,-0.1 1,-0.2 -2,-0.1 0.902 84.2 48.6 -64.5 -41.1 14.8 47.2 31.5 170 191 A D T 4 S+ 0 0 139 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.932 119.4 37.0 -64.8 -48.7 11.6 46.3 29.6 171 192 A R T 4 S+ 0 0 96 -4,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.839 138.2 10.3 -71.3 -39.0 11.6 49.3 27.3 172 193 A N X + 0 0 46 -4,-2.9 4,-2.6 1,-0.1 -1,-0.2 -0.595 62.4 171.7-145.1 78.0 15.4 49.5 26.7 173 194 A P H > S+ 0 0 73 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.830 81.2 55.1 -66.5 -28.2 17.4 46.5 28.0 174 195 A T H > S+ 0 0 107 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.960 111.5 42.1 -65.8 -51.4 20.6 47.7 26.5 175 196 A K H > S+ 0 0 52 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.876 111.5 56.1 -62.3 -41.2 20.4 51.1 28.1 176 197 A A H X S+ 0 0 4 -4,-2.6 4,-2.5 -8,-0.3 -1,-0.2 0.910 107.0 50.5 -54.4 -45.5 19.3 49.5 31.4 177 198 A A H X S+ 0 0 63 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.904 110.2 50.1 -63.7 -37.9 22.5 47.2 31.3 178 199 A T H X S+ 0 0 60 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.911 109.9 50.1 -65.6 -45.7 24.7 50.3 30.7 179 200 A Y H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.933 109.1 51.8 -58.5 -44.2 23.1 52.1 33.7 180 201 A L H X S+ 0 0 32 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.908 108.6 50.8 -62.5 -41.4 23.6 49.1 36.0 181 202 A Q H X S+ 0 0 91 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.924 112.8 45.4 -61.3 -45.7 27.3 48.9 35.0 182 203 A H H X S+ 0 0 33 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.916 111.0 54.3 -64.4 -34.1 27.8 52.6 35.7 183 204 A A H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.916 108.2 48.7 -64.2 -46.9 25.9 52.3 39.0 184 205 A K H X S+ 0 0 74 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.944 114.4 46.6 -60.7 -42.8 28.2 49.5 40.2 185 206 A E H X S+ 0 0 46 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.885 111.4 48.9 -64.3 -50.2 31.3 51.5 39.3 186 207 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.923 108.9 54.6 -59.4 -38.2 30.1 54.7 40.9 187 208 A Y H X S+ 0 0 2 -4,-2.6 4,-2.7 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3,-0.0 -1,-0.1 0.827 78.4 43.7 -63.1 -30.7 36.4 66.8 50.3 198 219 A G T 3 S+ 0 0 5 -49,-2.1 2,-1.3 -3,-0.2 3,-0.3 0.426 87.9 97.6 -90.1 -1.6 36.2 67.5 46.5 199 220 A Y < + 0 0 9 -3,-1.8 9,-0.2 -50,-0.6 -1,-0.1 -0.730 47.6 121.8 -91.8 88.0 32.5 68.3 46.5 200 221 A T > + 0 0 77 -2,-1.3 3,-1.7 2,-0.1 -1,-0.2 0.636 42.2 76.4-122.5 -28.4 32.7 72.0 46.7 201 222 A A T 3 S+ 0 0 22 -3,-0.3 -79,-0.4 1,-0.3 -2,-0.1 0.745 96.5 55.5 -72.2 -18.1 31.0 73.8 43.8 202 223 A A T >> S+ 0 0 0 4,-0.1 3,-2.6 3,-0.1 4,-2.4 0.347 77.2 134.1 -90.3 3.7 27.6 73.2 45.4 203 224 A N T <4 S+ 0 0 78 -3,-1.7 -3,-0.1 1,-0.3 0, 0.0 -0.377 72.8 20.8 -62.0 132.4 28.6 74.9 48.6 204 225 A G T 34 S+ 0 0 69 -2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.264 132.0 48.0 88.7 -5.9 25.9 77.3 49.8 205 226 A Y T <4 S+ 0 0 79 -3,-2.6 -2,-0.2 0, 0.0 -3,-0.1 0.669 127.4 2.1-123.8 -61.8 23.4 75.4 47.7 206 227 A Y S < S+ 0 0 26 -4,-2.4 -3,-0.2 2,-0.0 -4,-0.1 -0.291 74.2 166.3-133.6 50.6 23.5 71.6 48.1 207 228 A N - 0 0 34 -5,-0.3 2,-1.3 1,-0.1 3,-0.2 -0.230 48.4-109.1 -56.8 153.0 26.1 70.9 50.7 208 229 A S + 0 0 26 -9,-0.2 -1,-0.1 1,-0.2 4,-0.1 -0.738 48.0 168.5 -82.1 96.1 26.1 67.3 52.0 209 230 A W S S+ 0 0 179 -2,-1.3 -1,-0.2 1,-0.2 3,-0.1 0.905 73.1 40.2 -77.4 -46.5 24.8 68.1 55.5 210 231 A S S S- 0 0 32 1,-0.3 3,-0.2 51,-0.2 -1,-0.2 0.577 108.1-123.7 -80.3 -7.7 24.0 64.6 56.7 211 232 A G - 0 0 22 1,-0.1 -1,-0.3 2,-0.1 4,-0.2 -0.435 31.4 -75.4 82.4-174.0 27.1 62.9 55.2 212 233 A F S > S+ 0 0 23 -2,-0.1 4,-2.2 2,-0.1 -1,-0.1 0.369 101.7 91.1-109.5 4.6 27.1 60.0 52.7 213 234 A Y H > S+ 0 0 59 29,-0.3 4,-1.8 -3,-0.2 30,-0.2 0.851 87.3 52.8 -72.2 -32.7 26.3 57.0 54.8 214 235 A D H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.921 111.9 47.3 -64.1 -43.8 22.6 57.3 54.2 215 236 A E H > S+ 0 0 0 -4,-0.2 4,-3.5 2,-0.2 5,-0.4 0.871 106.8 58.1 -65.6 -36.3 23.4 57.4 50.4 216 237 A L H X S+ 0 0 0 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.917 112.1 40.3 -63.3 -35.3 25.7 54.4 50.8 217 238 A S H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.923 116.4 49.2 -73.0 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258 279 A H S S+ 0 0 0 -2,-0.3 2,-0.3 60,-0.2 5,-0.2 -0.568 70.7 139.7 -67.9 126.4 13.4 61.8 53.2 259 280 A C - 0 0 2 3,-1.7 3,-0.4 -2,-0.3 6,-0.1 -0.947 68.8 -70.5-166.4 174.4 14.9 64.4 50.9 260 281 A W S S+ 0 0 23 -2,-0.3 3,-0.2 1,-0.3 -191,-0.1 0.755 130.3 40.0 -53.0 -27.4 17.8 65.2 48.5 261 282 A D S S+ 0 0 15 1,-0.3 2,-0.4 -53,-0.0 -1,-0.3 0.765 122.0 34.8 -88.9 -37.3 20.2 65.4 51.5 262 283 A D + 0 0 5 -3,-0.4 -3,-1.7 -5,-0.2 3,-0.3 -0.887 52.1 163.8-133.3 107.6 19.0 62.5 53.7 263 284 A V > + 0 0 0 -2,-0.4 4,-2.1 -5,-0.2 5,-0.1 0.147 45.1 108.2-109.1 15.7 17.7 59.3 52.1 264 285 A H H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.847 73.8 57.2 -66.9 -32.6 17.9 57.1 55.2 265 286 A N H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.953 109.0 44.8 -68.8 -40.7 14.2 56.9 55.8 266 287 A G H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.921 112.8 52.8 -64.3 -36.3 13.5 55.5 52.3 267 288 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.940 110.0 48.4 -62.5 -41.6 16.4 53.1 52.7 268 289 A A H X S+ 0 0 0 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1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.802 99.7 69.6 -60.1 -32.1 12.2 44.8 63.3 279 300 A I H 3> S+ 0 0 74 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.924 106.0 40.0 -52.1 -43.1 15.2 47.1 63.4 280 301 A Y H <> S+ 0 0 7 -3,-0.9 4,-2.3 1,-0.2 5,-0.3 0.863 111.8 54.7 -82.6 -37.4 14.0 48.7 60.1 281 302 A K H X S+ 0 0 48 -4,-1.6 4,-2.8 1,-0.2 5,-0.3 0.922 106.9 53.9 -56.8 -39.9 10.3 48.7 61.0 282 303 A Q H X S+ 0 0 97 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.908 110.1 46.8 -64.1 -42.1 11.4 50.6 64.2 283 304 A I H X S+ 0 0 8 -4,-1.5 4,-1.8 -5,-0.2 -1,-0.2 0.953 116.6 40.3 -59.6 -62.7 13.2 53.3 62.2 284 305 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.862 115.6 51.7 -63.6 -39.4 10.6 54.0 59.6 285 306 A E H X S+ 0 0 25 -4,-2.8 4,-2.6 -5,-0.3 5,-0.2 0.851 106.3 54.0 -68.3 -30.9 7.7 53.8 62.1 286 307 A S H X S+ 0 0 4 -4,-1.7 4,-2.7 -5,-0.3 -1,-0.2 0.956 113.5 44.2 -59.9 -48.1 9.3 56.3 64.4 287 308 A H H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.946 117.0 42.7 -61.4 -53.4 9.6 58.6 61.5 288 309 A L H X S+ 0 0 0 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.851 114.0 52.7 -65.6 -37.6 6.1 58.1 60.2 289 310 A D H ><>S+ 0 0 17 -4,-2.6 5,-3.1 -5,-0.2 3,-1.2 0.919 106.5 53.4 -61.3 -43.7 4.6 58.2 63.7 290 311 A Y H 3<5S+ 0 0 33 -4,-2.7 10,-2.5 1,-0.3 -2,-0.2 0.894 110.4 48.1 -57.6 -37.5 6.4 61.5 64.4 291 312 A W H 3<5S+ 0 0 0 -4,-1.7 -1,-0.3 8,-0.2 -2,-0.2 0.624 126.7 21.3 -74.5 -17.2 4.8 62.9 61.2 292 313 A T T <<5S- 0 0 7 -3,-1.2 -3,-0.2 -4,-0.6 -2,-0.1 0.667 133.3 -4.1-117.4 -94.8 1.3 61.6 62.1 293 314 A T T 5S- 0 0 92 1,-0.2 -3,-0.2 -5,-0.1 -4,-0.1 0.494 107.2 -88.8 -88.2 -13.9 -0.1 60.7 65.6 294 315 A G < - 0 0 21 -5,-3.1 2,-0.4 -6,-0.2 -4,-0.2 -0.064 27.2-133.9 120.4 147.4 3.2 61.2 67.5 295 316 A Y B > S-G 298 0E 69 3,-2.4 3,-1.9 -5,-0.2 -9,-0.0 -0.997 86.3 -7.6-133.0 135.0 6.3 59.4 68.6 296 317 A N T 3 S- 0 0 130 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.899 130.6 -57.5 52.3 35.1 7.8 59.4 72.2 297 318 A G T 3 S+ 0 0 83 1,-0.1 2,-0.4 -3,-0.0 -1,-0.3 0.601 119.1 100.4 71.9 10.1 5.2 62.1 73.0 298 319 A E B < -G 295 0E 89 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2,-0.7 -6,-0.2 -6,-0.2 -0.693 32.0-157.0 -72.1 116.0 2.4 68.7 58.3 309 330 A W + 0 0 28 -8,-3.0 -8,-0.4 -2,-0.6 3,-0.1 -0.880 30.6 163.3-119.9 102.8 5.0 71.5 58.5 310 331 A L - 0 0 23 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.789 69.9 -16.1 -85.0 -36.7 8.7 70.6 58.8 311 332 A D - 0 0 57 1,-0.0 -1,-0.3 95,-0.0 7,-0.1 -0.966 61.5-110.0-167.7 155.3 10.4 74.0 57.8 312 333 A Q S S+ 0 0 119 -2,-0.3 2,-0.7 2,-0.1 3,-0.4 0.747 99.0 75.5 -80.0 -12.4 9.5 77.2 56.0 313 334 A W S S- 0 0 106 1,-0.2 107,-0.1 2,-0.1 106,-0.1 -0.821 119.7 -12.5-102.9 112.0 11.6 76.4 53.0 314 335 A G S > S+ 0 0 0 105,-1.0 4,-2.1 -2,-0.7 -1,-0.2 0.905 75.9 163.1 66.8 45.4 9.9 73.8 50.7 315 336 A S H > S+ 0 0 0 -3,-0.4 4,-2.3 1,-0.2 -5,-0.2 0.875 75.9 50.3 -59.5 -41.4 7.2 72.7 53.3 316 337 A L H > S+ 0 0 0 87,-2.6 4,-2.9 86,-0.2 5,-0.3 0.883 106.5 56.3 -67.0 -39.8 5.1 71.1 50.5 317 338 A R H > S+ 0 0 14 86,-0.5 4,-2.1 1,-0.2 5,-0.2 0.960 111.6 43.0 -53.1 -47.6 8.2 69.2 49.2 318 339 A Y H X S+ 0 0 18 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.918 116.2 45.3 -70.9 -47.8 8.8 67.7 52.6 319 340 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.879 114.8 47.9 -60.9 -45.3 5.1 66.8 53.4 320 341 A T H X S+ 0 0 0 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.831 111.6 50.1 -68.3 -33.8 4.5 65.3 49.9 321 342 A T H X S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.916 110.7 48.5 -66.1 -47.2 7.6 63.2 50.1 322 343 A T H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 -2,-0.2 0.892 106.5 59.6 -61.3 -36.9 6.7 61.9 53.5 323 344 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.932 104.2 49.9 -50.4 -51.1 3.2 61.2 52.0 324 345 A F H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.952 111.3 47.4 -56.3 -49.6 4.8 58.9 49.4 325 346 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 5,-0.3 0.890 110.3 53.6 -56.9 -46.7 6.8 57.0 52.1 326 347 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.915 111.4 46.4 -54.6 -44.6 3.6 56.7 54.2 327 348 A F H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.920 112.2 49.0 -64.3 -48.3 1.8 55.2 51.2 328 349 A V H < S+ 0 0 1 -4,-2.7 4,-0.5 2,-0.2 -2,-0.2 0.935 115.5 43.1 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