==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-SEP-11 3U1O . COMPND 2 MOLECULE: DE NOVO DESIGN CYSTEINE ESTERASE ECH19; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR A.KUZIN,M.SU,S.LEW,F.FOROUHAR,J.SEETHARAMAN,P.DAYA,R.XIAO, . 818 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 572 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 3 0.4 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 . 36 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 286 35.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.6 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 8 2 2 2 0 2 1 3 0 2 2 2 4 2 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 0 0 0 0 2 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 . 2 4 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 2 0 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 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 2 A G 0 0 134 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.9 46.5 -0.7 -6.4 2 3 A S - 0 0 112 1,-0.1 2,-0.3 2,-0.0 3,-0.0 0.004 360.0 -83.7-109.0-143.0 43.9 1.1 -4.4 3 4 A H - 0 0 160 2,-0.1 -1,-0.1 1,-0.1 3,-0.0 -0.785 19.2-119.5-130.6 167.8 41.3 -0.1 -1.8 4 5 A X S S+ 0 0 168 -2,-0.3 2,-0.3 1,-0.0 -1,-0.1 0.830 98.6 39.5 -73.0 -31.4 37.8 -1.5 -1.6 5 6 A E - 0 0 99 31,-0.0 2,-0.5 -3,-0.0 31,-0.2 -0.823 68.0-141.8-125.2 153.7 36.7 1.5 0.4 6 7 A V E -a 36 0A 18 29,-3.7 31,-3.3 -2,-0.3 2,-0.6 -0.964 16.6-151.3-110.8 130.9 37.1 5.3 0.5 7 8 A N E +a 37 0A 108 -2,-0.5 2,-0.3 29,-0.2 31,-0.2 -0.896 18.8 177.3-109.2 115.4 37.4 7.0 3.9 8 9 A L E -a 38 0A 3 29,-2.9 31,-2.9 -2,-0.6 2,-0.4 -0.759 17.2-150.5-111.8 154.9 36.2 10.6 4.1 9 10 A R E -a 39 0A 61 -2,-0.3 55,-2.2 29,-0.2 54,-1.0 -0.975 13.6-174.8-120.8 139.9 36.0 13.1 7.0 10 11 A X E -ab 40 64A 2 29,-2.5 31,-3.1 -2,-0.4 2,-0.4 -1.000 4.8-162.3-134.4 137.8 33.4 15.9 7.2 11 12 A S E +ab 41 65A 3 53,-1.6 55,-2.6 -2,-0.4 2,-0.3 -0.914 16.8 154.9-116.7 146.8 33.0 18.7 9.7 12 13 A W E -a 42 0A 0 29,-0.9 31,-1.3 -2,-0.4 2,-0.3 -0.963 25.2-136.4-153.8 168.0 30.1 21.0 10.5 13 14 A W E +a 43 0A 20 -2,-0.3 2,-0.3 29,-0.2 31,-0.2 -0.893 42.8 89.3-125.3 160.6 28.8 23.1 13.4 14 15 A G - 0 0 13 29,-1.5 2,-0.1 -2,-0.3 -2,-0.1 -0.918 66.8 -53.1 152.4-174.2 25.4 23.7 15.0 15 16 A G >> - 0 0 50 -2,-0.3 4,-2.1 29,-0.1 3,-0.9 -0.422 62.9 -90.1 -87.4 171.9 22.9 22.5 17.5 16 17 A N H 3> S+ 0 0 115 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.753 123.6 65.3 -55.4 -27.2 21.5 19.0 17.8 17 18 A G H 3> S+ 0 0 37 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.958 108.2 39.0 -60.5 -49.7 18.7 19.8 15.4 18 19 A R H <> S+ 0 0 46 -3,-0.9 4,-1.7 1,-0.2 -2,-0.2 0.883 114.6 54.7 -68.6 -38.6 21.2 20.4 12.6 19 20 A H H X S+ 0 0 12 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.941 104.9 54.0 -59.9 -48.4 23.4 17.4 13.7 20 21 A Q H X S+ 0 0 112 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.903 109.8 44.4 -53.4 -49.8 20.5 15.0 13.6 21 22 A V H X S+ 0 0 31 -4,-1.4 4,-2.8 1,-0.2 -1,-0.2 0.840 114.6 48.1 -72.2 -31.5 19.4 15.7 10.0 22 23 A T H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.848 110.7 51.4 -78.1 -29.6 22.9 15.6 8.6 23 24 A L H X S+ 0 0 49 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.942 112.1 48.0 -64.0 -48.9 23.7 12.4 10.5 24 25 A K H X S+ 0 0 86 -4,-2.5 4,-2.1 -5,-0.2 3,-0.5 0.948 109.8 52.0 -50.6 -54.8 20.5 11.1 8.9 25 26 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.860 105.9 55.0 -55.7 -37.8 21.6 12.4 5.5 26 27 A L H X S+ 0 0 18 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.872 104.7 52.7 -66.8 -35.3 25.0 10.6 5.9 27 28 A E H X S+ 0 0 114 -4,-1.7 4,-1.6 -3,-0.5 -1,-0.2 0.930 111.8 46.9 -61.2 -43.7 23.2 7.3 6.4 28 29 A E H X S+ 0 0 40 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.885 111.0 51.9 -66.0 -34.9 21.3 8.0 3.2 29 30 A F H >X S+ 0 0 0 -4,-2.4 4,-1.6 -5,-0.2 3,-0.9 0.946 109.2 49.4 -63.9 -46.7 24.5 8.9 1.5 30 31 A H H 3< S+ 0 0 75 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.775 102.6 62.3 -64.1 -29.8 26.2 5.6 2.6 31 32 A K H 3< S+ 0 0 137 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.824 113.3 35.9 -62.7 -31.7 23.2 3.6 1.3 32 33 A Q H << S+ 0 0 93 -4,-1.0 -2,-0.2 -3,-0.9 -1,-0.2 0.681 128.4 35.5 -97.9 -18.6 23.9 4.9 -2.2 33 34 A H >< + 0 0 52 -4,-1.6 3,-2.6 3,-0.1 -1,-0.2 -0.510 68.3 169.9-133.7 65.7 27.7 4.9 -1.8 34 35 A P T 3 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.534 77.1 53.2 -58.8 -13.8 28.4 1.8 0.4 35 36 A N T 3 S+ 0 0 73 -30,-0.1 -29,-3.7 1,-0.1 2,-0.6 0.364 92.7 82.5-106.0 4.3 32.2 1.9 -0.2 36 37 A I E < -a 6 0A 4 -3,-2.6 2,-0.3 -31,-0.2 -29,-0.2 -0.934 65.0-166.7-105.1 112.0 32.5 5.6 0.8 37 38 A N E -a 7 0A 44 -31,-3.3 -29,-2.9 -2,-0.6 2,-0.4 -0.699 3.1-155.6 -93.5 149.4 32.7 5.9 4.6 38 39 A V E -a 8 0A 39 -2,-0.3 2,-0.7 -31,-0.2 -29,-0.2 -0.974 8.1-155.5-130.6 120.5 32.3 9.3 6.4 39 40 A K E -a 9 0A 130 -31,-2.9 -29,-2.5 -2,-0.4 2,-0.6 -0.858 21.1-143.9 -90.1 119.2 33.7 10.2 9.8 40 41 A A E -a 10 0A 31 -2,-0.7 2,-0.6 -31,-0.2 -29,-0.2 -0.735 18.6-177.0 -88.6 117.9 31.4 13.0 11.1 41 42 A E E +a 11 0A 52 -31,-3.1 -29,-0.9 -2,-0.6 2,-0.3 -0.848 22.8 152.2-119.6 92.2 33.4 15.6 13.1 42 43 A Y E +a 12 0A 89 -2,-0.6 2,-0.3 -31,-0.2 -29,-0.2 -0.902 13.3 158.2-127.7 154.0 30.9 18.1 14.5 43 44 A T E -a 13 0A 40 -31,-1.3 -29,-1.5 -2,-0.3 2,-0.1 -0.873 46.2 -75.4-150.1 179.6 30.6 20.5 17.4 44 45 A G - 0 0 40 -2,-0.3 4,-0.3 -31,-0.2 -29,-0.1 -0.320 56.5 -95.6 -71.9 168.1 28.7 23.6 18.5 45 46 A W S > S+ 0 0 104 2,-0.1 3,-2.5 3,-0.1 4,-0.5 0.917 100.0 94.4 -51.8 -44.8 29.8 27.0 17.0 46 47 A D T 3 S+ 0 0 145 1,-0.3 -2,-0.2 2,-0.1 0, 0.0 -0.301 102.3 2.4 -64.4 119.8 32.0 27.8 20.0 47 48 A G T 3> S+ 0 0 35 -2,-0.2 4,-2.1 -4,-0.1 -1,-0.3 0.259 100.4 112.4 95.1 -10.1 35.6 26.7 19.4 48 49 A H H <> S+ 0 0 7 -3,-2.5 4,-2.5 -4,-0.3 3,-0.3 0.968 75.8 42.8 -63.2 -60.3 34.8 25.5 15.9 49 50 A L H > S+ 0 0 53 -4,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.835 113.5 56.2 -53.6 -34.2 36.8 28.0 13.8 50 51 A S H > S+ 0 0 81 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.926 109.6 43.4 -68.7 -41.1 39.6 27.7 16.2 51 52 A R H X S+ 0 0 105 -4,-2.1 4,-1.3 -3,-0.3 -2,-0.2 0.892 116.6 46.9 -68.7 -39.8 39.8 23.9 15.8 52 53 A L H X S+ 0 0 4 -4,-2.5 4,-3.2 2,-0.2 5,-0.2 0.866 106.9 58.6 -70.5 -37.7 39.5 24.2 12.0 53 54 A T H X S+ 0 0 54 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.957 108.2 44.4 -53.6 -53.7 42.1 26.9 11.8 54 55 A T H X S+ 0 0 102 -4,-1.7 4,-1.1 1,-0.2 -1,-0.2 0.780 115.4 49.5 -69.6 -25.3 44.8 24.8 13.4 55 56 A Q H <>S+ 0 0 43 -4,-1.3 5,-3.1 2,-0.2 6,-0.7 0.905 111.1 47.9 -72.2 -46.0 43.8 21.8 11.2 56 57 A I H ><5S+ 0 0 19 -4,-3.2 3,-1.0 4,-0.2 -2,-0.2 0.838 107.7 57.0 -67.0 -32.6 43.8 23.9 8.0 57 58 A A H 3<5S+ 0 0 87 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.910 114.0 37.8 -63.4 -44.1 47.2 25.3 8.9 58 59 A G T 3<5S- 0 0 58 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.088 115.7-106.9 -98.1 24.3 48.8 21.9 9.2 59 60 A G T < 5S+ 0 0 46 -3,-1.0 -3,-0.2 1,-0.1 -4,-0.1 0.871 88.2 115.9 55.4 44.1 47.0 20.2 6.3 60 61 A T < + 0 0 75 -5,-3.1 -4,-0.2 -8,-0.1 -5,-0.1 0.233 35.9 127.4-125.1 7.3 44.8 18.1 8.6 61 62 A E - 0 0 13 -6,-0.7 -52,-0.1 1,-0.1 4,-0.1 -0.170 66.4 -91.7 -63.7 160.9 41.4 19.5 7.7 62 63 A P - 0 0 1 0, 0.0 229,-0.2 0, 0.0 -52,-0.2 -0.173 29.3-116.0 -62.9 164.8 38.5 17.2 6.6 63 64 A D S S+ 0 0 20 -54,-1.0 228,-3.2 1,-0.2 2,-0.4 0.923 104.7 26.2 -65.3 -45.1 37.8 16.3 3.0 64 65 A V E S+bC 10 290A 0 -55,-2.2 -53,-1.6 226,-0.3 2,-0.4 -0.949 77.7 176.3-121.3 136.7 34.5 18.1 3.2 65 66 A X E -bC 11 289A 0 224,-2.8 224,-2.7 -2,-0.4 2,-0.5 -0.999 34.4-123.1-145.0 145.8 33.6 20.9 5.5 66 67 A Q E - C 0 288A 0 -55,-2.6 2,-0.3 -2,-0.4 222,-0.2 -0.740 44.9-174.2 -76.8 127.7 30.8 23.3 6.3 67 68 A T E - C 0 287A 0 220,-3.4 220,-2.8 -2,-0.5 2,-0.4 -0.872 23.8-124.4-127.0 158.4 32.4 26.8 6.0 68 69 A N > - 0 0 33 -2,-0.3 3,-2.9 218,-0.2 4,-0.4 -0.858 26.9-119.9-101.8 139.2 31.4 30.4 6.6 69 70 A W G > S+ 0 0 11 215,-0.5 3,-2.0 -2,-0.4 -1,-0.1 0.866 112.5 57.9 -39.3 -50.2 31.6 33.0 3.9 70 71 A N G 3 S+ 0 0 81 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.421 89.8 75.2 -71.3 8.8 34.1 35.1 5.9 71 72 A W G <> S+ 0 0 2 -3,-2.9 4,-2.6 2,-0.2 5,-0.4 0.645 78.0 75.7 -88.6 -17.0 36.5 32.2 6.0 72 73 A L H <> S+ 0 0 9 -3,-2.0 4,-2.5 -4,-0.4 7,-0.2 0.969 97.2 43.3 -56.1 -54.8 37.4 32.7 2.4 73 74 A P H 4 S+ 0 0 16 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.725 115.4 52.7 -65.9 -19.9 39.6 35.7 3.2 74 75 A I H 4 S+ 0 0 85 -4,-0.3 3,-0.2 2,-0.1 -2,-0.2 0.952 128.1 12.8 -78.6 -53.4 41.1 33.9 6.2 75 76 A F H < S+ 0 0 33 -4,-2.6 -3,-0.2 1,-0.2 -1,-0.1 0.481 134.6 39.0-103.5 -4.0 42.2 30.6 4.5 76 77 A S >< + 0 0 2 -4,-2.5 3,-1.4 -5,-0.4 -1,-0.2 -0.182 53.5 145.7-148.3 49.9 42.0 31.5 0.9 77 78 A K T 3 S+ 0 0 96 -4,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.854 89.8 36.8 -54.2 -39.0 43.0 35.0 -0.0 78 79 A D T 3 S- 0 0 90 -3,-0.1 -1,-0.3 29,-0.0 29,-0.1 0.255 118.3-110.1-100.7 10.3 44.4 33.8 -3.4 79 80 A G S < S+ 0 0 1 -3,-1.4 3,-0.3 -7,-0.2 28,-0.2 0.450 97.4 96.2 83.0 1.3 41.6 31.3 -3.9 80 81 A T + 0 0 67 1,-0.2 -4,-0.1 4,-0.0 4,-0.1 0.355 52.1 95.5-104.0 3.2 43.7 28.1 -3.4 81 82 A G S S+ 0 0 3 -9,-0.1 211,-0.7 2,-0.1 2,-0.3 0.715 92.8 31.7 -67.0 -23.5 42.9 27.6 0.3 82 83 A F B S-E 291 0B 4 -3,-0.3 209,-0.2 209,-0.2 2,-0.1 -0.885 105.5 -81.7-128.7 164.5 40.1 25.2 -0.6 83 84 A Y - 0 0 62 207,-2.9 2,-0.9 -2,-0.3 207,-0.4 -0.402 48.7-108.1 -69.3 137.3 39.8 22.8 -3.5 84 85 A N > - 0 0 42 1,-0.2 3,-2.2 208,-0.1 4,-0.2 -0.529 26.4-158.0 -69.2 104.5 38.5 24.4 -6.7 85 86 A L G > S+ 0 0 0 26,-3.4 3,-1.0 -2,-0.9 -1,-0.2 0.631 85.4 72.0 -61.0 -15.9 35.0 23.1 -7.1 86 87 A F G > S+ 0 0 13 1,-0.2 3,-1.1 25,-0.2 -1,-0.3 0.775 89.6 64.3 -67.2 -22.7 35.0 23.7 -10.9 87 88 A S G < S+ 0 0 67 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.582 103.5 44.6 -76.5 -12.5 37.4 20.7 -11.1 88 89 A V G X> S+ 0 0 2 -3,-1.0 4,-1.9 -4,-0.2 3,-1.7 -0.015 71.9 129.1-120.8 27.7 34.7 18.3 -9.9 89 90 A K T <4 + 0 0 110 -3,-1.1 5,-0.4 1,-0.3 -1,-0.1 0.757 68.0 62.3 -47.5 -32.8 32.0 19.7 -12.1 90 91 A E T 34 S+ 0 0 144 1,-0.2 -1,-0.3 -3,-0.2 3,-0.1 0.756 112.6 32.5 -70.2 -29.2 31.3 16.1 -13.2 91 92 A Q T <4 S+ 0 0 40 -3,-1.7 2,-0.6 1,-0.2 -2,-0.2 0.656 115.7 62.9 -96.1 -21.7 30.3 14.9 -9.7 92 93 A L S < S- 0 0 0 -4,-1.9 2,-1.6 -7,-0.2 -1,-0.2 -0.892 80.1-137.4-119.0 107.2 28.8 18.2 -8.6 93 94 A D > + 0 0 68 -2,-0.6 3,-1.3 1,-0.2 -3,-0.1 -0.425 27.3 172.7 -70.6 90.2 25.7 19.5 -10.4 94 95 A L G > + 0 0 3 -2,-1.6 3,-1.8 -5,-0.4 -1,-0.2 0.648 66.8 80.4 -70.5 -14.8 26.6 23.2 -10.7 95 96 A A G 3 S+ 0 0 43 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.740 78.2 69.8 -67.0 -20.1 23.5 23.6 -12.9 96 97 A Q G < S+ 0 0 43 -3,-1.3 231,-2.9 231,-0.1 -1,-0.3 0.535 100.1 57.1 -73.6 -5.3 21.4 23.7 -9.8 97 98 A F S < S- 0 0 9 -3,-1.8 229,-0.1 229,-0.2 697,-0.0 -0.741 77.7-124.3-124.0 173.6 22.9 27.1 -8.9 98 99 A D > - 0 0 44 -2,-0.2 4,-1.9 1,-0.1 3,-0.3 -0.780 22.0-118.9-118.8 154.9 23.2 30.5 -10.5 99 100 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.866 106.5 68.3 -62.8 -33.4 26.2 32.7 -11.3 100 101 A K H > S+ 0 0 66 1,-0.2 4,-0.5 2,-0.2 -3,-0.0 0.931 112.7 29.2 -51.3 -50.3 25.0 35.5 -9.0 101 102 A E H 4 S+ 0 0 25 -3,-0.3 4,-0.4 1,-0.2 3,-0.3 0.767 115.9 59.1 -86.3 -23.4 25.5 33.5 -5.9 102 103 A L H >< S+ 0 0 0 -4,-1.9 3,-1.1 1,-0.2 -2,-0.2 0.851 98.7 62.1 -71.2 -29.4 28.4 31.3 -7.1 103 104 A Q H >< S+ 0 0 33 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.854 94.2 60.7 -62.2 -33.0 30.3 34.5 -7.7 104 105 A Q T 3< S+ 0 0 26 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.2 0.698 110.7 41.5 -66.6 -20.7 30.2 35.3 -4.0 105 106 A T T < S+ 0 0 0 -3,-1.1 7,-2.4 -4,-0.4 8,-0.7 0.027 95.1 97.1-117.3 21.9 32.1 32.1 -3.3 106 107 A T E < -F 111 0C 14 -3,-1.5 2,-0.4 5,-0.2 5,-0.2 -0.934 52.2-171.5-109.4 133.7 34.5 32.3 -6.1 107 108 A V E > -F 110 0C 29 3,-2.6 3,-1.8 -2,-0.4 525,-0.1 -0.972 69.4 -19.1-130.5 118.8 38.0 33.7 -5.4 108 109 A N T 3 S- 0 0 94 -2,-0.4 -1,-0.2 1,-0.3 524,-0.1 0.956 130.9 -47.5 50.0 53.4 40.5 34.6 -8.1 109 110 A G T 3 S+ 0 0 5 522,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.379 115.1 115.3 73.7 -2.3 38.6 32.3 -10.6 110 111 A K E < -F 107 0C 42 -3,-1.8 -3,-2.6 521,-0.1 2,-1.0 -0.867 66.1-132.6-108.3 129.0 38.3 29.4 -8.2 111 112 A L E +F 106 0C 0 -2,-0.5 -26,-3.4 -5,-0.2 -5,-0.2 -0.674 30.2 177.5 -76.9 105.3 35.0 28.0 -6.8 112 113 A N - 0 0 0 -7,-2.4 2,-0.3 -2,-1.0 178,-0.3 0.540 58.4 -10.2 -91.5 -13.0 35.9 27.8 -3.1 113 114 A G - 0 0 0 -8,-0.7 176,-0.2 -11,-0.2 -1,-0.2 -0.950 64.8-111.0-172.7 162.0 32.6 26.6 -1.8 114 115 A I E -D 288 0A 0 174,-2.5 174,-1.6 -2,-0.3 2,-0.5 -0.937 32.8-125.4-107.7 126.3 29.0 26.1 -2.6 115 116 A P E -D 287 0A 0 0, 0.0 172,-0.2 0, 0.0 210,-0.2 -0.581 18.1-164.9 -71.1 121.9 26.5 28.4 -1.0 116 117 A I E S- 0 0 14 170,-2.5 209,-2.4 -2,-0.5 210,-0.5 0.917 73.1 -10.8 -73.7 -46.4 23.9 26.2 0.8 117 118 A S E -D 286 0A 2 169,-0.7 168,-2.0 207,-0.2 169,-0.7 -0.975 66.0-143.1-142.1 163.1 21.5 29.1 1.2 118 119 A V E -D 284 0A 5 205,-0.4 2,-0.3 -2,-0.3 205,-0.2 -0.916 14.0-173.7-121.9 155.0 21.6 32.9 0.8 119 120 A T E -D 283 0A 4 164,-2.2 164,-2.5 -2,-0.3 2,-0.3 -0.956 2.8-173.2-141.0 158.4 20.1 35.7 2.8 120 121 A A E -D 282 0A 0 -2,-0.3 128,-2.0 162,-0.2 2,-0.4 -0.989 31.7-101.6-149.2 154.8 19.7 39.5 2.6 121 122 A X E +G 247 0D 2 160,-0.5 160,-0.3 -2,-0.3 2,-0.3 -0.637 49.4 156.5 -79.3 129.1 18.4 42.3 4.7 122 123 A I E -G 246 0D 1 124,-2.1 124,-3.1 -2,-0.4 2,-0.3 -0.881 42.4 -84.4-142.5 173.6 15.0 43.6 3.7 123 124 A F E -G 245 0D 2 -2,-0.3 144,-2.1 122,-0.3 2,-0.4 -0.640 34.4-179.2 -86.8 137.2 12.1 45.5 5.3 124 125 A Y E -GH 244 266D 0 120,-2.8 120,-2.6 -2,-0.3 2,-0.3 -0.997 12.8-159.5-129.7 135.9 9.3 43.8 7.3 125 126 A F E -GH 243 265D 2 140,-3.1 140,-3.2 -2,-0.4 2,-0.7 -0.870 24.1-117.4-121.6 150.6 6.4 45.9 8.8 126 127 A N E > - H 0 264D 3 116,-3.0 4,-1.8 -2,-0.3 5,-0.2 -0.748 26.1-156.2 -80.4 112.4 3.8 45.5 11.5 127 128 A D H > S+ 0 0 50 136,-2.5 4,-1.9 -2,-0.7 -1,-0.2 0.860 86.4 56.0 -65.3 -35.8 0.5 45.5 9.6 128 129 A A H > S+ 0 0 39 135,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.937 109.5 44.2 -60.3 -49.3 -1.6 46.7 12.6 129 130 A T H > S+ 0 0 3 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.865 112.8 50.9 -68.8 -34.6 0.5 49.8 13.3 130 131 A W H <>S+ 0 0 3 -4,-1.8 5,-2.3 2,-0.2 4,-0.5 0.852 109.4 52.2 -72.1 -29.9 0.7 50.8 9.7 131 132 A A H ><5S+ 0 0 75 -4,-1.9 3,-1.1 -5,-0.2 -2,-0.2 0.929 108.2 51.3 -64.6 -44.3 -3.1 50.4 9.4 132 133 A K H 3<5S+ 0 0 114 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.835 109.5 49.9 -59.8 -35.0 -3.4 52.7 12.5 133 134 A A T 3<5S- 0 0 3 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.550 109.2-126.3 -83.5 -8.3 -1.2 55.3 10.8 134 135 A G T < 5 + 0 0 61 -3,-1.1 2,-0.4 -4,-0.5 -3,-0.2 0.844 63.8 134.6 65.1 36.2 -3.3 55.1 7.6 135 136 A L < - 0 0 52 -5,-2.3 -1,-0.2 12,-0.0 2,-0.2 -0.926 53.2-139.1-122.6 141.8 -0.2 54.4 5.5 136 137 A E - 0 0 173 -2,-0.4 3,-0.1 1,-0.1 0, 0.0 -0.540 51.0 -85.5 -77.6 158.9 0.8 52.1 2.7 137 138 A Y - 0 0 54 -2,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.392 56.2 -90.2 -69.1 149.0 4.4 50.7 3.1 138 139 A P + 0 0 6 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.349 38.1 178.2 -67.3 130.1 7.1 52.9 1.6 139 140 A K S S+ 0 0 144 -2,-0.1 132,-2.2 131,-0.1 2,-0.3 0.566 73.4 38.8-101.1 -17.2 8.1 52.3 -2.0 140 141 A T S > S- 0 0 49 130,-0.3 4,-1.5 1,-0.1 132,-0.1 -0.879 84.4-115.5-127.9 163.8 10.6 55.1 -2.0 141 142 A W H > S+ 0 0 9 130,-0.3 4,-2.2 -2,-0.3 5,-0.1 0.903 117.0 52.8 -61.4 -43.8 13.2 56.4 0.5 142 143 A D H > S+ 0 0 122 1,-0.2 4,-3.3 2,-0.2 -1,-0.2 0.861 105.2 55.9 -63.9 -32.9 11.4 59.8 0.8 143 144 A E H > S+ 0 0 93 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.897 104.9 52.6 -64.3 -36.8 8.2 57.8 1.6 144 145 A L H X S+ 0 0 3 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.938 112.6 44.6 -61.8 -46.0 10.1 56.2 4.4 145 146 A L H >X S+ 0 0 30 -4,-2.2 4,-1.1 2,-0.2 3,-0.6 0.949 111.9 52.1 -58.2 -51.9 11.0 59.6 5.7 146 147 A A H 3X S+ 0 0 58 -4,-3.3 4,-1.6 1,-0.3 3,-0.3 0.886 105.0 57.1 -54.2 -39.4 7.5 60.9 5.2 147 148 A A H 3X S+ 0 0 4 -4,-2.6 4,-3.0 1,-0.2 -1,-0.3 0.880 96.5 64.2 -60.2 -39.5 6.2 58.0 7.2 148 149 A G H S+ 0 0 44 -4,-1.6 4,-2.6 1,-0.2 5,-0.6 0.931 110.5 51.1 -57.5 -45.5 3.0 60.7 10.2 151 152 A F H X>S+ 0 0 0 -4,-3.0 5,-1.8 1,-0.2 4,-1.3 0.933 112.1 47.6 -57.8 -44.3 4.0 58.2 12.8 152 153 A K H <5S+ 0 0 95 -4,-2.2 4,-0.3 -5,-0.2 -2,-0.2 0.950 122.7 29.2 -64.6 -50.9 5.1 60.9 15.2 153 154 A E H <5S+ 0 0 154 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.885 124.5 42.7 -82.4 -37.0 2.1 63.2 14.9 154 155 A K H <5S+ 0 0 130 -4,-2.6 -3,-0.2 -5,-0.3 -1,-0.2 0.749 133.8 14.7 -82.6 -25.6 -0.7 60.8 14.2 155 156 A L T < < - 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0 0 91 -2,-0.6 3,-3.2 1,-0.1 6,-0.3 -0.912 19.8-148.8-114.0 112.6 5.8 27.7 2.0 341 342 A D T 3 S+ 0 0 74 -2,-0.6 -1,-0.1 1,-0.3 9,-0.1 0.753 99.5 59.3 -43.9 -29.6 5.6 30.7 -0.3 342 343 A E T 3 S+ 0 0 152 4,-0.1 -1,-0.3 5,-0.1 -3,-0.0 0.616 76.3 107.4 -83.2 -12.1 3.5 32.5 2.4 343 344 A D S X> S- 0 0 47 -3,-3.2 4,-2.7 1,-0.2 3,-1.2 -0.561 74.8-133.6 -65.7 122.1 6.3 32.2 5.0 344 345 A P H 3> S+ 0 0 33 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.778 106.1 56.0 -47.6 -35.0 7.7 35.7 5.5 345 346 A S H 3> S+ 0 0 18 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.899 113.0 39.6 -66.6 -41.6 11.2 34.3 5.3 346 347 A V H <> S+ 0 0 7 -3,-1.2 4,-2.6 -6,-0.3 5,-0.2 0.856 114.5 51.6 -78.7 -37.8 10.5 32.7 2.0 347 348 A A H X S+ 0 0 29 -4,-2.7 4,-2.7 -7,-0.2 5,-0.2 0.931 111.8 48.6 -64.6 -42.4 8.5 35.5 0.5 348 349 A G H X S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.3 -2,-0.2 0.944 111.6 48.0 -62.0 -50.3 11.3 38.0 1.4 349 350 A L H X S+ 0 0 12 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.940 112.1 50.9 -52.2 -51.0 14.0 35.8 -0.1 350 351 A N H X S+ 0 0 74 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.935 112.5 44.7 -56.1 -49.1 12.0 35.4 -3.3 351 352 A X H >X S+ 0 0 43 -4,-2.7 3,-0.7 1,-0.2 4,-0.6 0.936 114.0 51.5 -59.6 -44.4 11.4 39.1 -3.6 352 353 A A H >< S+ 0 0 1 -4,-2.8 3,-1.3 1,-0.3 -2,-0.2 0.902 105.0 53.2 -60.2 -48.7 15.1 39.7 -2.8 353 354 A L H 3< S+ 0 0 73 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.759 110.9 51.5 -55.7 -24.0 16.5 37.3 -5.4 354 355 A E H << S+ 0 0 155 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.510 85.9 96.7 -98.1 -10.7 14.3 39.1 -8.0 355 356 A L S << S- 0 0 32 -3,-1.3 2,-0.1 -4,-0.6 -76,-0.0 -0.517 94.3 -85.8 -78.5 151.9 15.4 42.7 -7.3 356 357 A P - 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