==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-SEP-09 3IWT . COMPND 2 MOLECULE: 178AA LONG HYPOTHETICAL MOLYBDENUM COFACTOR BIOSY . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS TOKODAII; . AUTHOR S.V.ANTONYUK,M.J.ELLIS,R.W.STRANGE,S.S.HASNAIN,Y.BESSHO,S.KU . 498 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21795.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 63 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 30 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 0 3 0 0 4 0 3 0 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 6 0 3 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 . 0 3 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 13 A P 0 0 180 0, 0.0 2,-0.1 0, 0.0 157,-0.0 0.000 360.0 360.0 360.0 150.5 25.7 54.9 -28.3 2 14 A K - 0 0 128 1,-0.1 2,-0.5 156,-0.0 156,-0.0 -0.356 360.0-120.1 -67.0 148.0 22.6 56.6 -29.7 3 15 A S - 0 0 57 39,-0.1 2,-0.3 -2,-0.1 39,-0.2 -0.814 38.6-155.4 -77.4 127.1 22.3 60.3 -30.2 4 16 A L - 0 0 2 -2,-0.5 39,-2.6 67,-0.0 2,-0.5 -0.788 12.0-120.4-108.4 154.3 19.2 61.2 -28.1 5 17 A N E -a 43 0A 41 64,-0.3 66,-2.6 -2,-0.3 67,-2.0 -0.837 30.8-167.7 -97.9 125.0 16.9 64.2 -28.4 6 18 A F E -ab 44 72A 0 37,-3.0 39,-2.8 -2,-0.5 40,-0.9 -0.859 14.9-157.2-116.8 143.9 16.6 66.6 -25.4 7 19 A Y E -ab 46 73A 24 65,-2.2 67,-2.5 -2,-0.3 2,-0.5 -0.989 17.5-151.9-117.0 131.6 14.2 69.4 -24.5 8 20 A V E -ab 47 74A 0 38,-2.4 40,-1.8 -2,-0.4 2,-0.5 -0.878 10.3-170.9-112.3 130.7 15.5 72.0 -22.1 9 21 A I E -ab 48 75A 0 65,-2.8 67,-2.4 -2,-0.5 2,-0.5 -0.966 7.0-159.1-124.0 122.9 13.3 74.0 -19.7 10 22 A T E -ab 49 76A 4 38,-3.0 40,-2.5 -2,-0.5 2,-0.7 -0.886 3.1-162.0-102.1 126.8 14.5 76.9 -17.7 11 23 A I E +a 50 0A 7 65,-3.0 2,-0.3 -2,-0.5 67,-0.1 -0.907 35.8 134.0-111.0 100.9 12.4 77.8 -14.6 12 24 A S > - 0 0 12 38,-2.6 4,-2.4 -2,-0.7 5,-0.2 -0.873 39.6-163.3-154.8 113.4 13.4 81.4 -13.6 13 25 A T H > S+ 0 0 51 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.939 94.3 51.8 -65.9 -46.1 11.0 84.2 -12.7 14 26 A S H > S+ 0 0 69 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.936 114.3 42.9 -57.3 -48.8 13.6 87.0 -13.0 15 27 A R H > S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.891 112.9 52.9 -66.2 -39.4 14.6 85.8 -16.5 16 28 A Y H X S+ 0 0 44 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.921 106.9 52.0 -62.1 -43.8 11.0 85.2 -17.6 17 29 A E H X S+ 0 0 85 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.876 109.7 49.6 -62.8 -37.0 10.0 88.8 -16.5 18 30 A K H <>S+ 0 0 86 -4,-1.6 5,-2.9 -5,-0.2 -1,-0.2 0.888 106.9 55.1 -65.7 -41.5 13.0 90.2 -18.7 19 31 A L H ><5S+ 0 0 75 -4,-2.2 3,-1.1 3,-0.2 -2,-0.2 0.881 106.8 51.5 -56.3 -41.1 11.8 88.0 -21.6 20 32 A L H 3<5S+ 0 0 91 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.893 110.9 46.8 -64.3 -40.1 8.4 89.7 -21.3 21 33 A K T 3<5S- 0 0 133 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.278 114.5-120.1 -81.8 8.4 10.0 93.2 -21.3 22 34 A K T < 5 + 0 0 171 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.789 64.6 147.5 56.0 31.8 12.1 92.1 -24.4 23 35 A E < - 0 0 91 -5,-2.9 -1,-0.2 -6,-0.1 2,-0.1 -0.591 56.5 -88.2 -94.6 157.0 15.3 92.7 -22.3 24 36 A P - 0 0 120 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.420 46.7-172.8 -65.4 135.9 18.5 90.8 -22.7 25 37 A I - 0 0 55 -2,-0.1 2,-0.5 -7,-0.0 -10,-0.0 -0.934 17.6-150.3-125.1 149.9 18.8 87.7 -20.5 26 38 A V - 0 0 90 -2,-0.3 2,-0.6 5,-0.0 3,-0.1 -0.997 6.9-169.0-116.4 125.2 21.7 85.3 -19.8 27 39 A D > + 0 0 11 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 -0.772 12.4 171.7-112.5 80.9 20.7 81.7 -19.0 28 40 A E H > S+ 0 0 84 -2,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.908 76.4 46.5 -59.9 -47.3 23.9 80.2 -17.8 29 41 A S H > S+ 0 0 7 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.912 113.5 46.8 -65.5 -45.2 22.4 76.9 -16.6 30 42 A G H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.902 112.6 52.3 -61.2 -41.8 20.4 76.3 -19.7 31 43 A D H X S+ 0 0 79 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.898 108.0 50.5 -61.0 -43.5 23.4 77.2 -21.8 32 44 A I H X S+ 0 0 27 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.903 110.1 50.2 -60.5 -43.8 25.6 74.7 -19.9 33 45 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.950 114.0 44.4 -62.1 -48.6 23.0 71.9 -20.4 34 46 A K H X S+ 0 0 48 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.936 114.5 48.9 -59.3 -50.0 22.8 72.6 -24.2 35 47 A Q H X S+ 0 0 137 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.908 116.3 41.9 -56.6 -51.1 26.6 72.9 -24.6 36 48 A L H X S+ 0 0 20 -4,-2.6 4,-1.1 2,-0.2 -1,-0.2 0.879 114.1 51.0 -68.9 -42.2 27.3 69.6 -22.7 37 49 A L H <>S+ 0 0 0 -4,-2.6 5,-2.1 -5,-0.3 3,-0.3 0.935 116.0 42.5 -61.2 -44.4 24.5 67.7 -24.3 38 50 A I H ><5S+ 0 0 100 -4,-2.8 3,-1.3 -5,-0.2 -2,-0.2 0.812 108.9 57.2 -67.0 -40.8 25.7 68.7 -27.8 39 51 A E H 3<5S+ 0 0 138 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.779 106.2 53.9 -59.9 -27.5 29.4 68.2 -27.0 40 52 A N T 3<5S- 0 0 78 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.310 126.3 -96.4 -98.3 8.7 28.4 64.6 -26.1 41 53 A G T < 5S+ 0 0 43 -3,-1.3 -3,-0.2 1,-0.3 2,-0.1 0.441 83.6 123.0 101.4 1.0 26.6 63.8 -29.5 42 54 A H < - 0 0 21 -5,-2.1 2,-0.3 -39,-0.2 -1,-0.3 -0.401 53.5-124.0 -91.5 171.1 23.0 64.5 -28.5 43 55 A K E -a 5 0A 121 -39,-2.6 -37,-3.0 -2,-0.1 2,-0.7 -0.877 3.1-142.3-118.0 144.9 20.5 67.0 -30.0 44 56 A I E +a 6 0A 47 -2,-0.3 -37,-0.2 -39,-0.2 3,-0.1 -0.938 22.7 172.5-102.5 115.3 18.5 69.8 -28.5 45 57 A I E + 0 0 69 -39,-2.8 2,-0.3 -2,-0.7 -38,-0.2 0.547 60.9 2.6-105.4 -3.7 15.1 69.8 -30.2 46 58 A G E -a 7 0A 17 -40,-0.9 -38,-2.4 2,-0.0 2,-0.3 -0.979 52.4-167.0-170.0 166.4 13.4 72.4 -28.1 47 59 A Y E +a 8 0A 79 -2,-0.3 2,-0.3 -40,-0.2 -38,-0.2 -0.985 6.5 179.8-154.7 143.2 13.7 75.0 -25.2 48 60 A S E -a 9 0A 22 -40,-1.8 -38,-3.0 -2,-0.3 2,-0.4 -0.989 15.6-148.7-146.4 156.0 11.4 77.1 -23.1 49 61 A L E +a 10 0A 17 -2,-0.3 -38,-0.2 -40,-0.2 -40,-0.0 -0.996 25.3 165.1-127.5 126.8 11.7 79.6 -20.3 50 62 A V E -a 11 0A 15 -40,-2.5 -38,-2.6 -2,-0.4 -34,-0.2 -0.937 29.6-120.4-137.2 157.2 9.0 79.9 -17.6 51 63 A P - 0 0 11 0, 0.0 2,-2.2 0, 0.0 -38,-0.1 -0.275 51.3 -75.9 -85.5-178.0 8.6 81.5 -14.2 52 64 A D S S+ 0 0 39 -41,-0.1 2,-0.4 -2,-0.1 -41,-0.0 -0.449 87.5 127.5 -76.4 69.0 7.8 79.8 -10.8 53 65 A D > - 0 0 67 -2,-2.2 4,-2.4 1,-0.1 5,-0.2 -0.998 58.8-140.2-134.4 127.0 4.1 79.4 -11.7 54 66 A K H > S+ 0 0 110 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.905 101.3 43.7 -55.4 -53.0 2.4 76.0 -11.5 55 67 A I H > S+ 0 0 115 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.907 114.8 49.1 -62.7 -44.4 0.3 76.4 -14.7 56 68 A K H > S+ 0 0 83 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.862 112.3 48.6 -63.8 -35.0 3.1 77.8 -16.8 57 69 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.937 111.4 49.7 -72.3 -43.9 5.5 75.0 -15.6 58 70 A L H X S+ 0 0 43 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.930 111.1 49.6 -57.7 -46.8 2.9 72.3 -16.4 59 71 A K H X S+ 0 0 120 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.895 108.4 52.9 -61.2 -42.0 2.3 73.8 -19.9 60 72 A A H X S+ 0 0 5 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.932 114.2 43.2 -58.9 -43.9 6.1 73.9 -20.6 61 73 A F H X S+ 0 0 1 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.908 114.2 47.9 -70.1 -43.5 6.4 70.2 -19.7 62 74 A T H X S+ 0 0 65 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.873 108.6 55.5 -65.8 -37.9 3.2 69.0 -21.5 63 75 A D H < S+ 0 0 69 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.898 113.5 41.7 -56.6 -41.6 4.4 70.9 -24.6 64 76 A A H >< S+ 0 0 0 -4,-1.4 3,-1.5 1,-0.2 6,-0.2 0.908 112.4 53.0 -74.6 -42.1 7.7 69.0 -24.5 65 77 A L H 3< S+ 0 0 34 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.779 102.0 62.3 -62.2 -27.0 6.0 65.6 -23.6 66 78 A S T 3< S+ 0 0 92 -4,-1.7 2,-0.7 -5,-0.2 -1,-0.3 0.448 81.3 90.1 -82.6 -3.8 3.7 66.1 -26.7 67 79 A I X - 0 0 55 -3,-1.5 3,-1.5 1,-0.2 -4,-0.0 -0.868 67.8-154.6 -94.8 112.4 6.6 66.1 -29.2 68 80 A D T 3 S+ 0 0 130 -2,-0.7 -1,-0.2 1,-0.3 -4,-0.0 0.828 89.7 59.2 -58.8 -34.8 7.1 62.4 -30.1 69 81 A E T 3 S+ 0 0 121 -3,-0.1 -64,-0.3 -24,-0.1 -1,-0.3 0.694 80.3 104.9 -69.8 -20.1 10.8 62.9 -31.0 70 82 A V < + 0 0 0 -3,-1.5 -64,-0.2 -6,-0.2 3,-0.1 -0.448 39.9 173.0 -64.9 127.8 11.7 64.1 -27.5 71 83 A D + 0 0 17 -66,-2.6 63,-2.0 1,-0.4 2,-0.4 0.770 66.0 17.8 -97.5 -39.2 13.6 61.4 -25.6 72 84 A V E -bc 6 134A 0 -67,-2.0 -65,-2.2 61,-0.2 2,-0.5 -0.996 59.8-155.0-140.4 140.4 14.6 63.3 -22.4 73 85 A I E -bc 7 135A 0 61,-2.5 63,-2.8 -2,-0.4 2,-0.4 -0.972 12.7-172.2-114.5 130.8 13.4 66.5 -20.8 74 86 A I E -bc 8 136A 0 -67,-2.5 -65,-2.8 -2,-0.5 2,-0.4 -0.989 2.3-171.6-124.1 125.3 15.8 68.4 -18.5 75 87 A S E -bc 9 137A 0 61,-2.8 63,-2.8 -2,-0.4 2,-0.4 -0.885 8.5-156.2-111.8 152.3 14.7 71.4 -16.4 76 88 A T E +bc 10 138A 4 -67,-2.4 -65,-3.0 -2,-0.4 64,-0.2 -0.991 52.2 37.7-127.5 125.2 16.8 73.8 -14.4 77 89 A G S S+ 0 0 4 61,-2.2 -65,-0.1 -2,-0.4 61,-0.1 -0.062 78.3 51.0 118.4 142.9 15.4 75.8 -11.4 78 90 A G + 0 0 9 -67,-0.1 9,-1.4 9,-0.1 10,-0.7 0.701 62.3 119.7 81.9 28.6 13.0 75.6 -8.5 79 91 A T + 0 0 3 8,-0.2 45,-2.4 7,-0.1 46,-0.1 0.188 59.1 74.5-108.8 14.3 14.1 72.5 -6.7 80 92 A G S S- 0 0 13 43,-0.2 43,-0.1 44,-0.1 8,-0.1 -0.072 95.0 -83.8-107.1-153.2 15.1 74.0 -3.3 81 93 A Y S S+ 0 0 1 41,-0.4 42,-0.1 -2,-0.1 183,-0.0 0.190 72.4 128.8-113.0 17.3 13.4 75.4 -0.3 82 94 A S S > S- 0 0 22 1,-0.1 3,-1.7 250,-0.1 249,-0.1 -0.430 73.1-115.1 -57.1 143.1 12.7 79.0 -1.4 83 95 A P T 3 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 248,-0.1 0.823 117.8 49.4 -53.0 -27.4 9.0 79.7 -0.7 84 96 A T T 3 S+ 0 0 82 2,-0.0 2,-0.7 -31,-0.0 -3,-0.1 0.474 80.3 109.6 -97.1 -3.0 8.6 80.1 -4.5 85 97 A D < + 0 0 30 -3,-1.7 4,-0.1 1,-0.1 -6,-0.1 -0.662 29.8 144.3 -73.4 109.6 10.4 76.8 -5.5 86 98 A I > + 0 0 46 -2,-0.7 4,-1.8 2,-0.1 5,-0.2 0.269 29.6 107.3-131.6 9.7 7.6 74.6 -6.8 87 99 A T H > S+ 0 0 0 -9,-1.4 4,-2.7 1,-0.2 5,-0.4 0.929 85.5 42.0 -61.9 -48.0 9.1 72.6 -9.7 88 100 A V H > S+ 0 0 0 -10,-0.7 4,-2.0 1,-0.2 5,-0.4 0.909 115.1 49.6 -67.4 -42.6 9.3 69.2 -7.8 89 101 A E H 4 S+ 0 0 57 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.777 116.1 45.0 -68.7 -27.8 5.9 69.5 -6.3 90 102 A T H < S+ 0 0 9 -4,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.913 126.5 23.2 -79.7 -47.9 4.4 70.4 -9.6 91 103 A I H >< S+ 0 0 0 -4,-2.7 3,-2.1 -5,-0.2 4,-0.4 0.816 104.8 71.2 -95.4 -33.7 6.0 67.8 -11.9 92 104 A R G >< S+ 0 0 58 -4,-2.0 3,-1.3 -5,-0.4 -3,-0.1 0.841 93.6 61.8 -59.5 -30.6 7.1 64.8 -9.7 93 105 A K G 3 S+ 0 0 153 -5,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.743 96.9 59.6 -62.4 -28.2 3.4 63.9 -9.3 94 106 A L G < S+ 0 0 71 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.525 77.7 114.7 -81.2 -11.8 3.1 63.3 -13.1 95 107 A F < - 0 0 19 -3,-1.3 35,-0.2 -4,-0.4 3,-0.2 -0.359 60.0-149.4 -61.2 135.0 5.7 60.6 -13.3 96 108 A D S S+ 0 0 107 33,-2.7 2,-0.3 1,-0.3 34,-0.2 0.924 94.6 3.4 -59.1 -47.7 4.6 57.2 -14.3 97 109 A R E S-D 129 0A 56 32,-1.2 32,-2.1 -3,-0.0 2,-0.3 -0.991 78.4-133.0-138.1 130.3 7.5 56.0 -12.1 98 110 A E E -D 128 0A 56 -2,-0.3 2,-1.6 30,-0.2 30,-0.3 -0.678 18.7-130.8 -76.6 138.8 9.8 58.1 -10.0 99 111 A I >> - 0 0 0 28,-2.4 3,-1.7 -2,-0.3 4,-0.5 -0.720 34.4-170.0 -86.4 88.8 13.5 57.2 -10.5 100 112 A E H >> S+ 0 0 37 -2,-1.6 3,-0.9 1,-0.3 4,-0.6 0.827 71.5 54.4 -60.2 -42.7 13.7 57.2 -6.7 101 113 A G H 3> S+ 0 0 0 354,-0.5 4,-2.3 356,-0.3 5,-0.3 0.605 87.3 78.9 -70.9 -15.3 17.5 56.9 -6.4 102 114 A F H <> S+ 0 0 0 -3,-1.7 4,-2.3 353,-0.3 -1,-0.2 0.915 91.6 53.9 -58.8 -42.5 18.3 59.9 -8.5 103 115 A S H < S+ 0 0 8 -4,-2.2 3,-1.7 -5,-0.2 7,-0.8 0.935 104.0 55.3 -65.1 -45.2 26.8 67.2 -4.3 111 123 A F H 3< S+ 0 0 36 -4,-2.9 6,-0.3 1,-0.3 -1,-0.2 0.822 102.2 59.1 -55.0 -36.8 27.9 66.5 -0.7 112 124 A N T 3< S+ 0 0 103 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.654 80.6 96.7 -68.9 -18.7 31.3 65.6 -2.1 113 125 A D S X> S- 0 0 49 -3,-1.7 3,-2.8 -4,-0.5 4,-1.9 -0.661 74.0-143.9 -72.9 119.0 31.7 69.0 -3.7 114 126 A P T 34 S+ 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.704 100.5 54.7 -60.5 -16.7 33.8 70.9 -1.1 115 127 A E T 34 S+ 0 0 172 2,-0.1 -4,-0.1 -5,-0.1 -2,-0.1 0.439 119.4 32.1 -89.7 -0.0 31.9 74.1 -1.9 116 128 A V T X4 S+ 0 0 46 -3,-2.8 3,-2.1 -6,-0.3 -5,-0.2 0.718 74.1 140.8-117.5 -62.5 28.5 72.3 -1.2 117 129 A K G >< S+ 0 0 124 -4,-1.9 3,-2.3 -7,-0.8 -4,-0.1 -0.263 84.0 7.0 51.3-126.0 29.0 69.7 1.6 118 130 A A G > S+ 0 0 3 1,-0.3 3,-2.1 200,-0.2 -1,-0.3 0.692 113.8 80.5 -65.5 -20.4 25.9 69.8 3.9 119 131 A A G X S+ 0 0 34 -3,-2.1 3,-2.3 1,-0.3 -1,-0.3 0.720 72.3 86.9 -54.6 -16.2 24.1 72.2 1.6 120 132 A A G X S+ 0 0 2 -3,-2.3 3,-1.1 1,-0.3 -1,-0.3 0.805 77.8 61.0 -52.3 -34.1 23.4 68.9 -0.3 121 133 A Y G < S+ 0 0 0 -3,-2.1 147,-0.5 1,-0.2 148,-0.3 0.584 90.1 71.9 -77.1 -1.9 20.3 68.3 1.9 122 134 A L G < S+ 0 0 21 -3,-2.3 -41,-0.4 -4,-0.2 2,-0.3 0.244 84.8 80.1 -97.2 14.5 18.7 71.5 0.7 123 135 A T < - 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0 0 12 38,-2.6 4,-2.4 -2,-0.6 5,-0.2 -0.859 40.8-159.8-157.4 111.5 12.7 59.1 26.3 180 25 B T H > S+ 0 0 45 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.931 95.4 51.0 -61.5 -45.7 10.3 57.0 28.2 181 26 B S H > S+ 0 0 63 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.922 114.2 43.6 -59.8 -45.9 12.8 55.9 30.9 182 27 B R H > S+ 0 0 85 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.903 112.7 52.4 -67.2 -40.1 13.9 59.5 31.6 183 28 B Y H X S+ 0 0 39 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.916 106.1 53.9 -60.9 -41.6 10.3 60.8 31.5 184 29 B E H X S+ 0 0 113 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.883 110.2 47.5 -61.3 -38.1 9.2 58.1 34.1 185 30 B K H ><>S+ 0 0 79 -4,-1.5 5,-2.6 -5,-0.2 3,-0.5 0.904 107.8 56.0 -66.3 -42.5 12.1 59.4 36.4 186 31 B L H ><5S+ 0 0 77 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.897 101.6 57.0 -54.9 -44.1 10.9 63.0 35.8 187 32 B L H 3<5S+ 0 0 106 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.834 113.0 40.4 -59.8 -33.1 7.4 62.2 37.0 188 33 B K T <<5S- 0 0 165 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.350 112.1-121.0 -94.7 3.0 8.9 61.0 40.3 189 34 B K T < 5 + 0 0 184 -3,-1.6 -3,-0.2 -4,-0.3 -2,-0.1 0.854 60.5 153.3 53.2 39.6 11.4 63.9 40.4 190 35 B E < - 0 0 87 -5,-2.6 -1,-0.2 -6,-0.1 -2,-0.1 -0.627 55.6 -82.2 -89.0 152.3 14.3 61.3 40.4 191 36 B P - 0 0 118 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.327 49.5-166.5 -61.0 143.3 17.7 62.4 39.0 192 37 B I - 0 0 53 -3,-0.1 2,-0.5 -7,-0.1 -10,-0.0 -0.947 17.0-155.5-129.4 139.6 18.0 62.2 35.2 193 38 B V - 0 0 113 -2,-0.3 2,-0.6 5,-0.0 3,-0.1 -1.000 10.6-176.0-112.5 122.9 21.0 62.3 32.9 194 39 B D > + 0 0 9 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 -0.785 8.8 171.2-116.2 80.0 20.0 63.5 29.5 195 40 B E H > S+ 0 0 110 -2,-0.6 4,-2.1 1,-0.2 -1,-0.2 0.906 75.6 46.3 -60.2 -44.4 23.3 63.2 27.6 196 41 B S H > S+ 0 0 9 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.917 113.1 47.2 -70.1 -45.2 21.9 63.8 24.2 197 42 B G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.891 113.4 50.6 -58.3 -40.4 19.8 66.8 25.1 198 43 B D H X S+ 0 0 85 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.865 107.5 52.6 -68.5 -39.3 22.8 68.3 27.0 199 44 B I H X S+ 0 0 34 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.918 110.5 48.6 -59.4 -45.5 25.1 67.8 24.0 200 45 B I H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.955 113.5 46.2 -59.9 -50.0 22.6 69.7 21.8 201 46 B K H X S+ 0 0 48 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.931 114.1 48.1 -59.0 -47.2 22.3 72.5 24.3 202 47 B Q H X S+ 0 0 103 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.922 112.7 46.5 -63.8 -46.4 26.1 72.8 24.8 203 48 B L H X S+ 0 0 22 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.887 112.5 50.9 -64.1 -41.0 27.0 72.8 21.1 204 49 B L H ><>S+ 0 0 0 -4,-2.3 5,-2.4 -5,-0.2 3,-0.6 0.940 112.7 45.3 -60.8 -49.5 24.3 75.4 20.3 205 50 B I H ><5S+ 0 0 95 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.888 109.1 55.6 -63.6 -39.4 25.5 77.7 23.1 206 51 B E H 3<5S+ 0 0 119 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.750 106.9 52.7 -64.3 -22.7 29.1 77.3 22.1 207 52 B N T <<5S- 0 0 87 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.215 125.2-101.0 -99.1 14.4 28.1 78.4 18.6 208 53 B G T < 5S+ 0 0 39 -3,-1.8 -3,-0.2 1,-0.3 2,-0.1 0.545 80.3 128.0 85.2 8.0 26.4 81.6 19.8 209 54 B H < - 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