==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JAN-07 2JF4 . COMPND 2 MOLECULE: PERIPLASMIC TREHALASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.P.GIBSON,T.M.GLOSTER,S.ROBERTS,R.A.J.WARREN, . 500 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18745.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 8.8 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 . 3 0.6 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 . 18 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 0 1 0 1 1 1 2 3 2 2 0 0 0 1 0 0 2 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 6 8 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 ANTIPARALLEL BRIDGES PER LADDER . 5 3 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 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 37 A P 0 0 107 0, 0.0 91,-0.1 0, 0.0 156,-0.0 0.000 360.0 360.0 360.0 130.4 48.7 43.2 6.3 2 38 A Q - 0 0 104 1,-0.0 152,-0.1 2,-0.0 153,-0.1 -0.858 360.0-107.4-105.8 137.6 47.3 44.1 2.8 3 39 A P >> - 0 0 13 0, 0.0 4,-2.6 0, 0.0 3,-1.6 -0.285 37.8-106.7 -59.7 153.2 43.6 45.1 2.4 4 40 A P H 3> S+ 0 0 8 0, 0.0 4,-2.9 0, 0.0 8,-0.2 0.749 116.6 59.9 -60.9 -28.6 41.5 42.4 0.6 5 41 A D H 34 S+ 0 0 20 2,-0.2 8,-0.2 3,-0.2 7,-0.1 0.776 115.3 35.6 -66.5 -27.6 41.3 44.2 -2.7 6 42 A I H X4 S+ 0 0 82 -3,-1.6 3,-0.7 2,-0.2 -1,-0.1 0.901 119.4 49.0 -88.5 -52.0 45.1 44.2 -3.0 7 43 A L H 3< S+ 0 0 37 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.1 0.882 126.1 27.8 -51.1 -48.1 45.6 40.8 -1.4 8 44 A L T >X S+ 0 0 6 -4,-2.9 4,-1.4 -5,-0.2 3,-1.0 0.240 88.9 178.5-105.5 8.8 43.0 39.1 -3.6 9 45 A G H <> + 0 0 22 -3,-0.7 4,-1.5 1,-0.2 3,-0.4 0.193 66.8 9.1 33.1-119.5 43.2 41.4 -6.7 10 46 A P H 3> S+ 0 0 79 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.862 128.4 57.3 -60.4 -38.1 41.0 40.5 -9.6 11 47 A L H <> S+ 0 0 0 -3,-1.0 4,-2.6 2,-0.2 5,-0.2 0.867 103.5 52.2 -60.6 -42.3 39.1 37.8 -7.6 12 48 A F H X S+ 0 0 0 -4,-1.4 4,-2.6 -3,-0.4 5,-0.3 0.943 110.4 48.3 -59.4 -50.7 38.0 40.3 -4.9 13 49 A N H X S+ 0 0 51 -4,-1.5 4,-3.0 1,-0.2 -2,-0.2 0.923 114.2 47.3 -51.0 -48.9 36.6 42.7 -7.5 14 50 A D H X S+ 0 0 47 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.847 112.3 47.5 -67.8 -40.1 34.7 39.8 -9.3 15 51 A V H X>S+ 0 0 1 -4,-2.6 5,-1.2 2,-0.2 4,-0.6 0.927 116.1 44.6 -66.8 -46.3 33.2 38.3 -6.1 16 52 A Q H ><5S+ 0 0 3 -4,-2.6 3,-1.7 -5,-0.2 -2,-0.2 0.969 114.5 48.0 -60.1 -54.6 32.0 41.7 -4.8 17 53 A N H 3<5S+ 0 0 74 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.803 107.2 56.9 -56.8 -33.3 30.6 42.8 -8.3 18 54 A A H 3<5S- 0 0 52 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.662 100.1-142.2 -70.8 -16.8 28.9 39.4 -8.6 19 55 A K T <<5 + 0 0 138 -3,-1.7 -3,-0.2 -4,-0.6 -2,-0.1 0.917 37.6 164.5 51.9 50.6 27.1 40.2 -5.3 20 56 A L < + 0 0 25 -5,-1.2 -1,-0.1 1,-0.1 -4,-0.1 0.715 66.9 45.3 -65.1 -23.3 27.3 36.6 -4.1 21 57 A F S S- 0 0 27 -6,-0.3 6,-0.1 -5,-0.1 -1,-0.1 -0.962 82.1-130.6-126.2 140.4 26.5 37.9 -0.6 22 58 A P S S+ 0 0 141 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.777 97.8 53.9 -60.4 -29.7 23.8 40.4 0.4 23 59 A D S > S- 0 0 33 1,-0.1 3,-0.7 443,-0.0 4,-0.5 -0.921 72.1-150.0-107.3 132.8 26.4 42.5 2.5 24 60 A Q T 3> S+ 0 0 5 -2,-0.4 4,-1.0 1,-0.2 210,-0.2 0.700 97.4 65.9 -67.1 -23.1 29.6 43.7 0.8 25 61 A K H 3> S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.773 86.1 75.1 -70.7 -25.0 31.4 43.4 4.1 26 62 A T H X4 S+ 0 0 27 -3,-0.7 3,-0.7 1,-0.2 -1,-0.2 0.935 101.4 35.2 -52.1 -58.2 30.9 39.6 4.1 27 63 A F H >4 S+ 0 0 4 -4,-0.5 3,-1.6 1,-0.2 -1,-0.2 0.824 110.7 64.1 -72.5 -29.9 33.6 38.7 1.5 28 64 A A H 3< S+ 0 0 1 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.774 107.7 44.2 -55.7 -28.9 35.8 41.5 2.9 29 65 A D T << S+ 0 0 5 -4,-1.3 -1,-0.3 -3,-0.7 2,-0.2 0.179 89.7 119.6-101.7 13.0 35.9 39.5 6.1 30 66 A A < - 0 0 7 -3,-1.6 34,-0.2 34,-0.1 62,-0.2 -0.566 57.8-135.5 -83.0 145.3 36.5 36.1 4.4 31 67 A V E -A 63 0A 24 32,-3.1 32,-2.9 -2,-0.2 2,-0.2 -0.893 15.1-125.9-105.0 122.4 39.6 34.1 5.2 32 68 A P E -A 62 0A 6 0, 0.0 30,-0.3 0, 0.0 29,-0.1 -0.460 10.1-147.2 -62.9 129.0 41.6 32.5 2.4 33 69 A N S S+ 0 0 88 28,-3.5 2,-0.3 -2,-0.2 29,-0.1 0.649 81.1 10.7 -70.7 -16.3 42.1 28.7 3.1 34 70 A S S S- 0 0 44 27,-0.5 5,-0.1 56,-0.1 27,-0.0 -0.869 111.5 -43.6-150.4 177.5 45.5 28.9 1.4 35 71 A D >> - 0 0 67 -2,-0.3 4,-2.1 1,-0.1 3,-0.9 -0.225 48.1-134.7 -50.8 126.3 48.0 31.4 0.0 36 72 A P H 3> S+ 0 0 4 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.910 104.3 58.8 -48.8 -46.4 46.3 34.1 -1.9 37 73 A L H 3> S+ 0 0 136 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.802 109.2 46.2 -54.9 -31.6 48.9 33.9 -4.8 38 74 A X H <> S+ 0 0 134 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.892 111.2 48.3 -78.2 -46.7 47.9 30.3 -5.2 39 75 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.873 114.1 50.3 -59.8 -37.9 44.1 30.9 -5.1 40 76 A L H X S+ 0 0 40 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.865 109.2 48.1 -71.1 -40.8 44.7 33.6 -7.7 41 77 A A H X S+ 0 0 62 -4,-1.6 4,-1.5 -5,-0.2 -2,-0.2 0.930 114.2 49.4 -61.1 -46.3 46.8 31.5 -10.1 42 78 A D H X S+ 0 0 57 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.890 110.2 49.3 -56.2 -48.2 44.1 28.8 -9.7 43 79 A Y H X S+ 0 0 11 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.895 106.9 55.1 -61.4 -43.8 41.3 31.4 -10.5 44 80 A R H < S+ 0 0 159 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.838 110.9 47.1 -59.5 -34.5 43.1 32.7 -13.6 45 81 A X H < S+ 0 0 141 -4,-1.5 3,-0.2 1,-0.1 -2,-0.2 0.910 122.5 31.7 -69.3 -48.2 43.2 29.1 -14.9 46 82 A Q H >< S+ 0 0 60 -4,-2.1 3,-2.4 1,-0.2 -2,-0.2 0.767 94.7 84.9 -83.9 -31.1 39.5 28.2 -14.2 47 83 A Q T 3< S+ 0 0 52 -4,-3.0 -1,-0.2 1,-0.3 5,-0.1 0.754 98.1 38.1 -54.9 -32.8 37.7 31.5 -14.6 48 84 A N T 3 S+ 0 0 128 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 0.351 91.3 112.6-100.1 4.1 37.3 31.2 -18.4 49 85 A Q S X S- 0 0 113 -3,-2.4 3,-1.5 1,-0.1 2,-0.2 -0.409 82.3 -87.2 -74.9 153.8 36.6 27.5 -18.5 50 86 A S T 3 S+ 0 0 127 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.1 -0.427 110.8 7.9 -67.0 127.6 33.1 26.2 -19.6 51 87 A G T 3 S+ 0 0 84 1,-0.2 -1,-0.3 -2,-0.2 2,-0.2 0.732 81.9 167.8 73.6 23.4 30.8 26.0 -16.6 52 88 A F < - 0 0 49 -3,-1.5 2,-0.6 -5,-0.1 -1,-0.2 -0.537 22.9-152.2 -63.5 130.1 33.0 27.7 -14.1 53 89 A D > - 0 0 100 -2,-0.2 4,-2.2 1,-0.2 5,-0.1 -0.932 9.9-166.4-111.5 109.5 31.0 28.5 -10.9 54 90 A L H > S+ 0 0 28 -2,-0.6 4,-2.1 1,-0.2 5,-0.2 0.912 88.7 53.1 -56.8 -48.2 32.4 31.5 -9.0 55 91 A R H > S+ 0 0 102 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.885 109.9 47.8 -56.7 -44.3 30.3 30.8 -5.9 56 92 A H H > S+ 0 0 117 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.911 109.0 54.0 -65.0 -41.7 31.6 27.2 -5.7 57 93 A F H X S+ 0 0 6 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.861 110.4 47.9 -57.4 -38.8 35.2 28.5 -6.2 58 94 A V H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.890 108.7 52.3 -69.5 -42.4 34.7 30.8 -3.2 59 95 A N H < S+ 0 0 87 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.849 113.8 45.3 -62.4 -33.9 33.1 28.1 -0.9 60 96 A V H < S+ 0 0 81 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.786 120.8 36.7 -78.8 -33.9 36.1 25.9 -1.6 61 97 A N H < S+ 0 0 17 -4,-1.4 -28,-3.5 -5,-0.2 -27,-0.5 0.601 113.5 49.8-101.4 -7.2 38.8 28.5 -1.2 62 98 A F E < -A 32 0A 7 -4,-1.7 2,-0.6 -30,-0.3 -1,-0.1 -0.975 60.6-139.4-139.2 143.2 37.5 30.7 1.7 63 99 A T E -A 31 0A 80 -32,-2.9 -32,-3.1 -2,-0.4 -4,-0.1 -0.903 31.3-151.8 -97.0 121.2 36.1 30.6 5.2 64 100 A L 0 0 52 -2,-0.6 -34,-0.1 -34,-0.2 -37,-0.1 -0.591 360.0 360.0 -94.4 154.5 33.3 33.1 5.4 65 101 A P 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -35,-0.1 -0.213 360.0 360.0 -59.5 360.0 32.2 34.9 8.7 66 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 67 113 A Q 0 0 148 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.4 14.4 41.4 32.6 68 114 A S > - 0 0 11 1,-0.1 4,-2.4 427,-0.0 427,-0.2 -0.201 360.0-108.0 -74.7 165.1 15.1 45.1 33.1 69 115 A L H > S+ 0 0 0 425,-0.4 4,-2.1 1,-0.2 426,-0.2 0.914 122.0 50.0 -53.6 -45.4 16.9 47.4 30.7 70 116 A R H > S+ 0 0 53 424,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.893 110.5 47.7 -63.8 -44.5 19.9 47.4 33.2 71 117 A E H > S+ 0 0 111 423,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.884 110.3 53.7 -64.1 -40.0 20.0 43.6 33.4 72 118 A H H X S+ 0 0 29 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.915 109.5 46.7 -62.7 -46.4 19.8 43.3 29.6 73 119 A I H >X S+ 0 0 0 -4,-2.1 4,-1.1 2,-0.2 3,-0.7 0.925 111.5 51.1 -60.9 -46.9 22.8 45.6 29.1 74 120 A D H 3< S+ 0 0 83 -4,-2.1 3,-0.4 1,-0.3 -2,-0.2 0.882 110.5 49.4 -62.9 -38.1 25.0 43.8 31.7 75 121 A G H 3X S+ 0 0 44 -4,-2.1 4,-0.6 1,-0.2 -1,-0.3 0.656 103.9 62.0 -72.4 -17.9 24.3 40.4 30.1 76 122 A L H XX S+ 0 0 23 -4,-0.9 4,-2.1 -3,-0.7 3,-0.6 0.819 81.7 79.5 -76.4 -31.3 25.2 41.7 26.7 77 123 A W H 3X S+ 0 0 11 -4,-1.1 4,-0.6 -3,-0.4 3,-0.2 0.874 95.5 45.5 -48.0 -48.7 28.8 42.6 27.5 78 124 A P H >4 S+ 0 0 93 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 0.864 111.7 53.0 -60.2 -37.4 30.0 38.9 27.2 79 125 A V H << S+ 0 0 90 -4,-0.6 -2,-0.2 -3,-0.6 -3,-0.1 0.833 113.4 43.4 -66.1 -32.7 28.0 38.5 23.9 80 126 A L H 3< S+ 0 0 6 -4,-2.1 22,-3.0 -3,-0.2 2,-0.3 0.494 95.7 100.5 -91.2 -4.8 29.7 41.6 22.5 81 127 A T E << -B 101 0B 49 -4,-0.6 2,-0.3 -3,-0.5 20,-0.2 -0.664 48.3-179.1 -88.2 131.9 33.2 40.6 23.8 82 128 A R E -B 100 0B 95 18,-3.1 18,-2.7 -2,-0.3 2,-0.4 -0.938 15.0-157.8-126.4 152.6 35.8 39.0 21.4 83 129 A S + 0 0 77 -2,-0.3 2,-0.2 16,-0.2 3,-0.1 -0.942 21.8 159.2-131.8 110.0 39.3 37.8 22.1 84 130 A T + 0 0 26 -2,-0.4 12,-2.0 14,-0.4 14,-0.1 -0.588 10.8 149.4-134.4 72.3 41.6 37.5 19.1 85 131 A E S S+ 0 0 102 10,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.814 79.6 31.4 -69.9 -34.0 45.3 37.5 20.2 86 132 A N S S- 0 0 143 -3,-0.1 2,-0.3 9,-0.1 10,-0.1 -0.908 73.8-165.4-121.6 156.4 46.1 35.4 17.2 87 133 A T - 0 0 50 -2,-0.3 3,-0.1 8,-0.1 -3,-0.0 -0.966 29.6 -97.7-138.2 147.4 44.5 35.4 13.8 88 134 A E > - 0 0 59 -2,-0.3 3,-1.3 1,-0.1 2,-0.2 -0.199 56.2 -84.0 -56.9 157.3 44.6 32.9 10.9 89 135 A K T 3 S+ 0 0 71 1,-0.2 -1,-0.1 -56,-0.1 3,-0.1 -0.511 114.3 11.9 -65.2 134.1 47.0 33.8 8.1 90 136 A W T 3 S+ 0 0 114 1,-0.3 -1,-0.2 -2,-0.2 2,-0.1 0.501 87.6 145.2 74.2 8.1 45.5 36.2 5.5 91 137 A D < - 0 0 37 -3,-1.3 -1,-0.3 -60,-0.2 -60,-0.1 -0.496 51.2-139.7 -65.6 142.9 42.5 37.1 7.8 92 138 A S S S+ 0 0 5 -62,-0.2 62,-2.2 -2,-0.1 2,-0.2 0.724 79.5 98.2 -75.0 -23.4 41.4 40.8 7.4 93 139 A L B S-C 153 0C 19 60,-0.2 60,-0.3 -64,-0.1 -2,-0.1 -0.493 72.6-140.2 -65.4 128.6 40.9 40.8 11.2 94 140 A L - 0 0 5 58,-2.8 -10,-0.1 -2,-0.2 58,-0.1 -0.759 20.5-111.9 -94.6 137.2 43.9 42.4 12.9 95 141 A P - 0 0 43 0, 0.0 -10,-0.2 0, 0.0 -9,-0.1 -0.346 28.1-165.0 -71.4 148.9 45.1 40.8 16.2 96 142 A L - 0 0 1 -12,-2.0 -12,-0.2 -10,-0.1 41,-0.1 -0.991 23.9-132.2-133.2 141.7 44.8 42.6 19.5 97 143 A P S S+ 0 0 46 0, 0.0 -12,-0.1 0, 0.0 -1,-0.1 0.789 87.2 36.4 -64.1 -28.0 46.6 41.7 22.8 98 144 A E S S- 0 0 66 35,-0.2 -14,-0.4 -14,-0.1 -16,-0.1 -0.779 93.9 -85.3-126.2 160.3 43.4 41.9 25.0 99 145 A P - 0 0 43 0, 0.0 2,-0.3 0, 0.0 -16,-0.2 -0.298 48.8-169.3 -59.0 149.7 39.7 41.1 24.8 100 146 A Y E -B 82 0B 3 -18,-2.7 -18,-3.1 -4,-0.1 2,-0.4 -0.967 22.2-117.8-144.6 157.5 37.6 43.9 23.3 101 147 A V E -B 81 0B 8 -2,-0.3 10,-0.4 -20,-0.2 -20,-0.2 -0.828 25.3-156.9 -99.7 133.4 33.9 44.8 22.9 102 148 A V - 0 0 1 -22,-3.0 371,-0.3 -2,-0.4 8,-0.2 -0.700 25.2-117.0-103.2 158.4 32.5 45.0 19.4 103 149 A P - 0 0 3 0, 0.0 370,-1.8 0, 0.0 369,-0.5 0.934 57.6-112.2 -62.4 -45.7 29.4 47.1 18.5 104 150 A G B > S+D 107 0D 2 3,-1.5 3,-1.9 368,-0.2 367,-0.2 -0.621 72.6 37.1 131.2 166.1 27.2 44.2 17.3 105 151 A G T 3 S- 0 0 52 1,-0.3 -1,-0.1 -2,-0.2 364,-0.1 -0.328 127.1 -3.3 62.4-131.0 25.6 42.7 14.2 106 152 A R T 3 S+ 0 0 22 1,-0.1 2,-1.3 -2,-0.1 -1,-0.3 0.593 116.7 89.8 -67.9 -14.9 27.7 43.1 11.1 107 153 A F B < +D 104 0D 19 -3,-1.9 -3,-1.5 1,-0.1 -1,-0.1 -0.718 46.7 158.8 -88.0 89.0 30.3 45.0 13.1 108 154 A R + 0 0 61 -2,-1.3 2,-0.3 -5,-0.1 -1,-0.1 -0.258 53.0 63.3-106.7 39.9 32.5 42.1 14.3 109 155 A E S S- 0 0 0 -5,-0.1 -5,-0.2 -16,-0.0 2,-0.1 -0.963 93.3 -84.9-152.7 162.7 35.6 44.2 15.1 110 156 A V - 0 0 2 -2,-0.3 42,-1.0 -8,-0.2 2,-0.3 -0.453 39.3-152.3 -72.2 141.9 36.5 47.0 17.5 111 157 A Y B > -E 151 0E 13 -10,-0.4 4,-1.2 40,-0.2 40,-0.2 -0.914 12.1-132.9-113.7 148.1 35.7 50.6 16.4 112 158 A Y H >> S+ 0 0 0 38,-1.8 4,-0.7 -2,-0.3 3,-0.5 0.997 99.3 28.4 -65.5 -70.5 37.7 53.6 17.5 113 159 A W H >> S+ 0 0 3 1,-0.2 4,-1.0 2,-0.2 3,-0.9 0.882 116.2 60.5 -69.6 -33.1 35.1 56.2 18.5 114 160 A D H 3> S+ 0 0 12 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.848 97.4 61.9 -49.4 -43.6 32.4 53.6 19.5 115 161 A S H X S+ 0 0 5 -4,-2.1 4,-2.2 2,-0.2 3,-0.6 0.907 107.7 53.5 -62.5 -47.1 31.1 51.7 25.4 119 165 A X H 3X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.801 99.8 62.5 -60.4 -31.4 33.9 52.2 27.9 120 166 A L H 3X S+ 0 0 5 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.892 107.5 44.1 -57.0 -40.2 31.8 54.8 29.6 121 167 A G H S+ 0 0 3 -4,-2.2 5,-2.6 1,-0.2 -2,-0.2 0.914 111.8 49.2 -56.7 -48.2 31.9 49.5 31.4 123 169 A A H ><5S+ 0 0 13 -4,-3.1 3,-1.1 1,-0.2 -1,-0.2 0.850 109.5 52.7 -58.2 -39.1 33.5 52.1 33.8 124 170 A E H 3<5S+ 0 0 68 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.818 108.8 49.9 -70.0 -32.9 30.0 52.9 35.2 125 171 A S T 3<5S- 0 0 42 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.317 119.7-110.0 -84.3 2.2 29.5 49.2 35.8 126 172 A G T < 5S+ 0 0 47 -3,-1.1 2,-1.6 1,-0.2 3,-0.3 0.594 75.9 137.0 75.1 12.2 32.9 48.8 37.6 127 173 A H >< + 0 0 56 -5,-2.6 4,-1.5 1,-0.2 3,-0.3 -0.408 14.8 146.9 -82.3 57.3 34.3 46.8 34.8 128 174 A W H > + 0 0 51 -2,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.759 63.6 64.3 -66.1 -24.6 37.6 48.8 35.0 129 175 A D H > S+ 0 0 102 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.905 103.9 45.5 -64.3 -41.5 39.6 45.7 34.0 130 176 A K H > S+ 0 0 36 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.858 111.1 53.3 -70.0 -36.7 37.9 45.8 30.6 131 177 A V H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.939 109.8 47.7 -62.1 -49.0 38.5 49.5 30.4 132 178 A A H X S+ 0 0 25 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.876 110.4 53.8 -53.6 -43.1 42.2 49.0 31.1 133 179 A D H X S+ 0 0 43 -4,-2.0 4,-2.0 2,-0.2 -35,-0.2 0.870 109.6 47.4 -61.0 -39.2 42.3 46.2 28.4 134 180 A X H X S+ 0 0 2 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.870 109.7 50.1 -74.7 -39.8 40.8 48.5 25.8 135 181 A V H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.932 111.7 51.2 -59.0 -44.4 43.1 51.4 26.4 136 182 A A H X S+ 0 0 23 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.892 108.4 51.7 -59.7 -43.2 46.0 48.8 26.2 137 183 A N H X S+ 0 0 3 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.903 112.0 45.3 -57.4 -46.7 44.5 47.6 22.8 138 184 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.871 110.8 53.0 -68.1 -38.8 44.4 51.1 21.4 139 185 A A H X S+ 0 0 6 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.894 108.6 52.4 -58.8 -42.6 47.9 51.9 22.7 140 186 A H H X S+ 0 0 68 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.853 108.4 49.1 -59.9 -41.8 49.1 48.7 20.9 141 187 A E H X>S+ 0 0 1 -4,-1.5 4,-3.4 2,-0.2 6,-0.7 0.903 109.4 53.0 -67.9 -40.6 47.5 49.8 17.6 142 188 A I H X5S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.939 114.4 41.4 -57.4 -48.3 49.2 53.2 17.9 143 189 A D H <5S+ 0 0 75 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.853 121.1 43.2 -68.0 -34.7 52.6 51.6 18.4 144 190 A T H <5S+ 0 0 70 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.895 131.1 18.4 -79.8 -44.3 52.0 49.0 15.7 145 191 A Y H <5S- 0 0 59 -4,-3.4 -3,-0.2 2,-0.3 -2,-0.2 0.559 99.4-114.1-107.7 -11.4 50.3 51.1 12.9 146 192 A G S < S-C 93 0C 12 -2,-1.9 3,-1.9 -60,-0.3 4,-0.3 -0.980 77.1-123.2-132.7 147.5 40.5 45.3 9.9 154 200 A S G > S+ 0 0 8 -62,-2.2 3,-0.9 -2,-0.3 4,-0.2 0.783 112.4 60.1 -61.7 -25.7 43.1 45.5 7.1 155 201 A Y G 3 S+ 0 0 2 1,-0.2 -1,-0.3 -63,-0.1 78,-0.2 0.330 101.9 54.4 -86.9 8.4 40.7 47.6 5.1 156 202 A Y G X S+ 0 0 11 -3,-1.9 -6,-1.3 -5,-0.2 3,-1.2 0.325 80.4 93.1-114.5 -1.3 40.6 50.3 7.9 157 203 A L T < S+ 0 0 33 -3,-0.9 -2,-0.1 -4,-0.3 -3,-0.1 0.740 75.3 62.9 -68.1 -24.3 44.4 50.8 8.1 158 204 A S T 3 S+ 0 0 16 -4,-0.2 68,-2.4 67,-0.1 2,-0.3 0.492 110.9 31.8 -83.3 -0.1 44.4 53.8 5.6 159 205 A R < - 0 0 2 -3,-1.2 -9,-0.9 66,-0.2 66,-0.1 -0.897 61.3-149.8-145.5 172.4 42.2 55.9 8.0 160 206 A S - 0 0 1 64,-0.4 -10,-0.2 -2,-0.3 -48,-0.1 -0.096 21.0-127.0-115.7-142.7 41.4 56.7 11.6 161 207 A Q - 0 0 9 -13,-0.2 102,-0.2 -2,-0.1 101,-0.1 -0.900 57.0 -40.4-156.6 178.7 38.1 57.9 13.2 162 208 A P S S- 0 0 2 0, 0.0 2,-1.2 0, 0.0 101,-0.1 -0.338 74.5-112.5 -50.6 126.1 37.2 60.8 15.5 163 209 A P + 0 0 5 0, 0.0 4,-0.2 0, 0.0 3,-0.1 -0.498 58.7 148.0 -77.4 95.1 40.2 60.8 17.9 164 210 A F > + 0 0 0 -2,-1.2 4,-2.2 1,-0.1 5,-0.2 0.295 40.2 102.8-101.2 5.6 38.9 59.8 21.4 165 211 A F H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.920 81.8 48.9 -60.5 -45.3 42.1 58.0 22.6 166 212 A A H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.866 112.1 50.2 -62.2 -36.9 43.3 60.9 24.9 167 213 A L H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.846 108.0 53.2 -66.1 -37.1 39.7 61.0 26.3 168 214 A X H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.898 108.5 49.7 -61.8 -43.3 39.9 57.2 26.9 169 215 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.889 110.8 50.2 -62.0 -41.7 43.2 57.7 28.8 170 216 A E H X S+ 0 0 34 -4,-2.0 4,-1.0 2,-0.2 -2,-0.2 0.881 108.6 52.9 -61.6 -42.3 41.5 60.4 30.9 171 217 A L H >X S+ 0 0 3 -4,-2.4 3,-1.0 2,-0.2 4,-0.6 0.951 109.6 47.9 -55.7 -50.3 38.6 58.0 31.6 172 218 A L H >X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 3,-1.3 0.887 106.5 58.1 -60.2 -40.6 41.1 55.4 32.8 173 219 A A H 3X S+ 0 0 15 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.691 90.8 70.5 -60.1 -25.3 42.8 58.1 35.0 174 220 A Q H << S+ 0 0 137 -4,-1.0 -1,-0.2 -3,-1.0 -2,-0.2 0.819 115.3 26.7 -61.1 -28.1 39.4 58.7 36.8 175 221 A H H << S+ 0 0 105 -3,-1.3 -2,-0.2 -4,-0.6 -1,-0.1 0.839 133.4 32.9 -97.1 -45.0 40.1 55.3 38.3 176 222 A E H >< S- 0 0 79 -4,-2.5 3,-0.6 1,-0.3 -3,-0.2 0.421 99.1-132.4 -97.9 -2.0 43.9 54.9 38.3 177 223 A G T >X - 0 0 35 -4,-1.8 3,-1.9 -5,-0.2 4,-0.5 -0.217 57.6 -34.8 76.3-171.9 45.0 58.5 38.8 178 224 A D H 3> S+ 0 0 82 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.633 121.5 84.0 -59.9 -15.9 47.7 60.4 36.9 179 225 A A H <> S+ 0 0 55 -3,-0.6 4,-2.3 1,-0.2 -1,-0.3 0.849 89.4 51.3 -55.2 -36.8 49.6 57.1 36.6 180 226 A A H <> S+ 0 0 0 -3,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.899 108.9 50.2 -69.6 -40.8 47.4 56.3 33.5 181 227 A L H < S+ 0 0 3 -4,-0.5 4,-0.5 2,-0.2 -2,-0.2 0.909 114.7 43.5 -59.3 -46.4 48.1 59.6 31.9 182 228 A K H >< S+ 0 0 98 -4,-2.5 3,-0.6 1,-0.2 -2,-0.2 0.873 111.0 55.5 -68.4 -41.8 51.9 59.2 32.3 183 229 A Q H 3< S+ 0 0 110 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.848 116.6 35.2 -56.0 -41.3 51.8 55.6 31.2 184 230 A Y T 3X S+ 0 0 23 -4,-1.7 4,-2.4 1,-0.2 3,-0.2 0.343 84.8 104.8-105.2 7.4 50.1 56.4 27.9 185 231 A L H <> S+ 0 0 12 -3,-0.6 4,-2.6 -4,-0.5 5,-0.2 0.878 78.8 54.3 -51.4 -46.8 51.8 59.7 27.2 186 232 A P H > S+ 0 0 69 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.895 111.1 45.0 -60.5 -38.9 54.1 58.2 24.5 187 233 A Q H > S+ 0 0 26 -3,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.859 111.4 53.2 -72.8 -36.1 51.2 56.8 22.6 188 234 A X H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.917 110.8 46.4 -61.6 -47.1 49.2 60.0 22.9 189 235 A Q H X S+ 0 0 68 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.892 111.8 53.0 -55.6 -45.6 52.2 62.0 21.5 190 236 A K H X S+ 0 0 92 -4,-2.0 4,-1.4 -5,-0.2 -2,-0.2 0.910 110.4 46.0 -60.4 -45.2 52.4 59.3 18.7 191 237 A E H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 3,-0.3 0.927 111.0 53.4 -62.4 -44.9 48.7 59.7 17.8 192 238 A Y H X S+ 0 0 23 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.904 105.3 53.9 -54.4 -45.4 49.1 63.5 17.8 193 239 A A H < S+ 0 0 60 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.821 106.9 53.1 -60.8 -33.0 52.1 63.2 15.4 194 240 A Y H >< S+ 0 0 21 -4,-1.4 3,-0.8 -3,-0.3 16,-0.3 0.936 109.8 45.9 -62.5 -50.6 49.8 61.2 13.0 195 241 A W H 3< S+ 0 0 3 -4,-2.0 -2,-0.2 1,-0.2 27,-0.2 0.899 119.4 42.2 -60.7 -38.3 47.1 63.9 13.1 196 242 A X T >< S+ 0 0 17 -4,-2.3 3,-2.2 -5,-0.2 4,-0.3 0.400 81.1 133.9 -88.7 -1.1 49.8 66.6 12.5 197 243 A D T < S+ 0 0 72 -3,-0.8 13,-0.4 -4,-0.4 14,-0.3 -0.334 71.7 26.5 -59.0 121.9 51.9 64.7 9.9 198 244 A G T 3 S+ 0 0 10 -2,-0.1 -1,-0.3 11,-0.1 11,-0.1 0.270 84.0 111.3 108.5 -8.8 52.7 67.1 7.0 199 245 A V X + 0 0 36 -3,-2.2 3,-2.1 2,-0.1 2,-0.3 0.819 56.1 90.9 -63.6 -31.8 52.5 70.3 9.0 200 246 A E T 3 S+ 0 0 119 1,-0.3 3,-0.1 -4,-0.3 0, 0.0 -0.503 103.7 8.4 -68.5 122.3 56.3 70.7 8.6 201 247 A N T 3 S+ 0 0 150 -2,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.571 93.5 145.4 78.1 6.1 56.8 72.8 5.4 202 248 A L < - 0 0 10 -3,-2.1 -1,-0.3 4,-0.0 2,-0.2 -0.657 35.1-154.0 -74.4 129.0 53.1 73.5 5.1 203 249 A Q > - 0 0 103 -2,-0.4 3,-1.6 1,-0.1 10,-0.2 -0.667 31.5 -77.3-100.3 160.8 52.5 77.0 3.7 204 250 A A T 3 S+ 0 0 53 1,-0.2 11,-0.3 -2,-0.2 10,-0.2 -0.233 118.3 24.1 -53.9 136.6 49.4 79.2 4.2 205 251 A G T 3 S+ 0 0 35 8,-1.2 2,-0.3 9,-0.3 -1,-0.2 0.515 102.9 113.8 83.7 6.1 46.4 78.2 2.1 206 252 A Q E < -F 213 0F 91 -3,-1.6 7,-2.8 7,-0.5 2,-0.3 -0.775 48.2-158.3-114.7 155.9 47.6 74.6 1.9 207 253 A Q E -F 212 0F 78 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.957 7.8-179.2-125.3 147.0 46.4 71.1 3.1 208 254 A E E > -F 211 0F 85 3,-2.6 3,-2.4 -2,-0.3 2,-0.1 -0.918 61.0 -50.9-147.8 119.8 48.4 67.9 3.5 209 255 A K T 3 S- 0 0 49 -2,-0.3 -11,-0.1 1,-0.3 16,-0.1 -0.346 125.9 -11.5 52.0-117.9 46.9 64.7 4.7 210 256 A R T 3 S+ 0 0 4 -13,-0.4 12,-2.0 -16,-0.3 2,-0.4 0.345 119.4 90.8 -93.7 6.9 44.9 65.5 7.9 211 257 A V E < -FG 208 221F 0 -3,-2.4 -3,-2.6 -14,-0.3 2,-0.4 -0.850 50.6-172.1-112.9 137.4 46.4 69.0 8.4 212 258 A V E -FG 207 220F 0 8,-3.3 8,-2.8 -2,-0.4 2,-0.5 -0.983 5.2-165.4-124.0 131.6 45.0 72.3 7.0 213 259 A K E -FG 206 219F 51 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