==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HEXOKINASE 08-MAY-98 1BDG . COMPND 2 MOLECULE: HEXOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR A.M.MULICHAK,R.M.GARAVITO . 444 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17773.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 76.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 8.3 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 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 . 32 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 158 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 2 2 0 0 1 1 3 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 0 0 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 PARALLEL BRIDGES PER LADDER . 1 1 0 1 2 1 1 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 1 0 1 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 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 F 0 0 91 0, 0.0 2,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-156.8 42.8 48.4 97.0 2 14 A S > - 0 0 45 1,-0.1 4,-2.4 4,-0.0 5,-0.1 -0.387 360.0-121.6 -72.1 155.9 46.2 47.9 95.3 3 15 A D H > S+ 0 0 80 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.964 119.0 53.6 -61.9 -44.8 46.0 47.0 91.6 4 16 A Q H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.925 107.6 50.6 -53.5 -46.4 47.9 43.9 92.6 5 17 A Q H > S+ 0 0 118 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.916 109.4 50.3 -58.6 -45.7 45.2 43.2 95.2 6 18 A L H >X S+ 0 0 22 -4,-2.4 4,-1.6 1,-0.2 3,-0.8 0.903 109.2 52.0 -60.0 -42.3 42.4 43.6 92.6 7 19 A F H 3X S+ 0 0 31 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.911 103.2 57.1 -62.8 -42.2 44.2 41.2 90.3 8 20 A E H 3X S+ 0 0 104 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.740 103.9 54.8 -62.0 -21.3 44.4 38.6 92.9 9 21 A K H X S+ 0 0 1 -4,-2.6 3,-2.0 -5,-0.2 4,-0.5 0.453 85.8 99.6 -84.0 2.8 38.4 32.7 87.6 15 27 A K G >< + 0 0 115 -4,-0.7 3,-1.9 1,-0.3 -1,-0.2 0.872 69.0 67.0 -58.8 -36.8 40.0 29.8 89.4 16 28 A P G 34 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.596 97.6 56.8 -61.2 -10.6 37.1 27.4 88.6 17 29 A F G <4 S+ 0 0 4 -3,-2.0 2,-1.9 1,-0.1 -2,-0.2 0.642 83.0 90.5 -88.0 -24.5 38.2 27.8 84.9 18 30 A D << - 0 0 110 -3,-1.9 -1,-0.1 -4,-0.5 2,-0.1 -0.518 66.2-177.8 -75.7 77.4 41.7 26.6 85.7 19 31 A L - 0 0 24 -2,-1.9 2,-0.2 1,-0.1 -2,-0.1 -0.388 17.9-127.3 -79.7 156.0 41.1 22.8 85.2 20 32 A S > - 0 0 52 -2,-0.1 4,-1.9 1,-0.1 3,-0.4 -0.596 25.5-108.4 -99.7 160.4 43.7 20.1 85.7 21 33 A V H > S+ 0 0 53 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.877 124.2 56.6 -54.4 -33.0 44.9 17.3 83.3 22 34 A V H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.919 101.8 54.9 -67.0 -38.2 42.9 15.0 85.7 23 35 A D H > S+ 0 0 44 -3,-0.4 4,-2.3 1,-0.2 3,-0.4 0.971 110.6 44.6 -59.0 -51.5 39.8 17.1 85.0 24 36 A Y H X S+ 0 0 4 -4,-1.9 4,-2.6 1,-0.2 5,-0.3 0.886 105.5 60.5 -60.2 -40.9 40.1 16.6 81.3 25 37 A E H X S+ 0 0 83 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.942 111.4 44.0 -51.3 -42.3 40.9 12.9 81.7 26 38 A E H X S+ 0 0 77 -4,-2.0 4,-3.3 -3,-0.4 5,-0.3 0.915 109.0 51.3 -69.6 -51.5 37.5 12.7 83.3 27 39 A I H X S+ 0 0 0 -4,-2.3 4,-3.5 1,-0.2 -2,-0.2 0.988 115.9 45.9 -49.7 -53.9 35.4 14.9 80.9 28 40 A C H X S+ 0 0 2 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.897 112.4 50.9 -51.9 -46.8 36.9 12.6 78.2 29 41 A D H X S+ 0 0 85 -4,-2.4 4,-1.5 -5,-0.3 -1,-0.2 0.886 114.4 42.0 -59.4 -48.0 36.1 9.5 80.3 30 42 A R H X S+ 0 0 82 -4,-3.3 4,-1.9 2,-0.2 -2,-0.2 0.897 113.4 55.0 -66.0 -42.3 32.5 10.6 80.8 31 43 A M H >X S+ 0 0 0 -4,-3.5 4,-2.1 -5,-0.3 3,-0.8 0.970 108.1 46.8 -56.1 -57.5 32.2 11.7 77.2 32 44 A G H 3X S+ 0 0 22 -4,-3.0 4,-1.8 1,-0.3 5,-0.2 0.873 107.5 58.6 -53.2 -38.2 33.3 8.3 75.9 33 45 A E H 3X S+ 0 0 93 -4,-1.5 4,-1.0 -5,-0.2 -1,-0.3 0.909 109.0 45.7 -58.6 -39.7 30.9 6.7 78.3 34 46 A S H < S+ 0 0 52 -4,-1.0 3,-0.6 -5,-0.2 6,-0.3 0.862 106.6 54.2 -71.8 -36.5 25.5 4.7 75.2 38 50 A G H 3< S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.700 102.8 55.6 -70.2 -23.1 24.3 6.7 72.2 39 51 A L H 3< S+ 0 0 6 -4,-1.2 193,-1.1 -5,-0.1 194,-0.5 0.664 95.8 85.4 -81.7 -16.7 25.2 3.9 69.7 40 52 A Q S XX S- 0 0 59 -3,-0.6 3,-0.7 -4,-0.5 4,-0.5 -0.690 72.5-146.4 -89.7 136.5 23.0 1.6 71.8 41 53 A K H >> S+ 0 0 123 -2,-0.4 3,-1.0 1,-0.2 4,-0.5 0.939 98.9 52.2 -65.8 -47.1 19.3 1.5 71.1 42 54 A S H 34 S+ 0 0 104 1,-0.2 -1,-0.2 2,-0.1 -4,-0.1 0.603 123.7 30.1 -68.5 -7.4 18.2 0.8 74.7 43 55 A T H <4 S+ 0 0 35 -3,-0.7 3,-0.3 -6,-0.3 -1,-0.2 0.216 90.2 90.7-138.0 17.4 20.3 3.8 75.8 44 56 A N H X< S+ 0 0 26 -3,-1.0 3,-2.3 -4,-0.5 -3,-0.1 0.942 86.6 54.4 -76.9 -48.7 20.4 6.4 73.0 45 57 A E T 3< S+ 0 0 181 -4,-0.5 -1,-0.2 1,-0.3 -7,-0.1 0.447 109.3 50.0 -64.8 -2.4 17.3 8.3 74.2 46 58 A K T 3 S+ 0 0 69 -3,-0.3 2,-0.4 -9,-0.1 -1,-0.3 0.169 98.6 83.2-121.5 16.7 18.8 8.7 77.6 47 59 A S < - 0 0 2 -3,-2.3 204,-0.0 1,-0.1 -13,-0.0 -0.931 67.3-145.0-120.7 146.8 22.2 10.0 76.4 48 60 A S S S+ 0 0 0 -2,-0.4 2,-1.2 1,-0.2 202,-0.2 0.816 88.5 75.3 -78.9 -29.7 23.1 13.6 75.5 49 61 A I - 0 0 0 1,-0.2 -1,-0.2 -18,-0.1 199,-0.1 -0.694 65.9-170.7 -89.6 98.5 25.5 12.4 72.7 50 62 A K - 0 0 46 -2,-1.2 197,-0.2 197,-0.5 -1,-0.2 0.616 9.9-156.8 -59.6 -30.7 23.1 11.3 69.9 51 63 A M - 0 0 1 195,-1.7 195,-0.3 1,-0.2 196,-0.1 0.819 14.6-161.9 50.8 47.9 25.6 9.6 67.5 52 64 A F E -A 245 0A 21 193,-1.3 193,-2.8 194,-0.2 -1,-0.2 -0.371 15.3-129.1 -63.6 118.3 23.4 10.1 64.5 53 65 A P E -A 244 0A 14 0, 0.0 94,-0.6 0, 0.0 191,-0.2 -0.507 13.0-157.4 -68.7 136.0 24.6 7.7 61.7 54 66 A S - 0 0 7 189,-2.3 190,-0.1 2,-0.2 3,-0.1 0.496 27.0-129.6 -89.8 -8.1 25.1 9.8 58.5 55 67 A Y + 0 0 79 188,-0.3 2,-1.0 1,-0.3 95,-0.3 0.647 68.3 130.5 65.6 12.8 24.7 6.7 56.2 56 68 A V + 0 0 10 187,-0.4 187,-2.7 1,-0.2 -1,-0.3 -0.904 26.4 165.7 -93.4 104.0 27.9 7.7 54.5 57 69 A T + 0 0 37 -2,-1.0 2,-0.5 185,-0.2 -1,-0.2 0.902 57.8 39.8 -89.1 -46.8 29.6 4.3 54.6 58 70 A K S S- 0 0 83 185,-0.0 -1,-0.2 184,-0.0 3,-0.1 -0.888 80.1-131.8-112.0 122.1 32.5 4.7 52.1 59 71 A T - 0 0 46 -2,-0.5 142,-0.0 1,-0.1 141,-0.0 -0.385 39.7 -86.2 -70.5 141.0 34.6 7.9 51.9 60 72 A P - 0 0 11 0, 0.0 -1,-0.1 0, 0.0 381,-0.1 -0.147 35.2-167.6 -50.2 126.0 35.3 9.4 48.4 61 73 A N - 0 0 115 -3,-0.1 -2,-0.1 379,-0.1 379,-0.0 0.631 43.9-107.6 -90.2 -21.7 38.3 7.9 46.7 62 74 A G S S+ 0 0 31 25,-0.1 24,-0.2 378,-0.0 143,-0.0 0.282 95.5 103.0 111.9 -11.7 38.7 10.5 43.9 63 75 A T + 0 0 96 24,-0.3 24,-0.8 23,-0.1 22,-0.0 0.642 52.7 124.1 -75.5 -15.3 37.5 8.4 40.9 64 76 A E - 0 0 27 22,-0.2 23,-0.4 1,-0.1 2,-0.3 -0.178 44.5-164.9 -49.1 134.2 34.2 10.3 41.2 65 77 A T + 0 0 98 21,-0.2 2,-0.3 378,-0.2 21,-0.3 -0.936 34.9 58.1-127.3 146.6 33.3 12.1 37.9 66 78 A G E S-F 85 0B 36 19,-2.5 19,-2.7 -2,-0.3 2,-0.4 -0.878 73.0 -80.8 135.6-169.9 30.7 14.9 37.1 67 79 A N E +F 84 0B 59 -2,-0.3 2,-0.3 17,-0.3 17,-0.3 -0.985 46.8 173.6-138.2 122.7 29.7 18.4 38.0 68 80 A F E -F 83 0B 13 15,-3.2 15,-3.7 -2,-0.4 2,-0.2 -0.893 27.2-127.7-132.2 162.7 27.7 19.1 41.2 69 81 A L E -Fg 82 137B 0 67,-1.2 69,-1.7 -2,-0.3 2,-0.3 -0.659 24.2-168.3-100.9 162.1 26.4 22.1 43.2 70 82 A A E -Fg 81 138B 1 11,-1.2 11,-3.3 67,-0.2 2,-0.3 -0.942 5.6-162.9-156.8 128.3 27.0 22.3 47.0 71 83 A L E -Fg 80 139B 2 67,-2.0 69,-1.8 -2,-0.3 2,-0.4 -0.731 6.9-152.0-107.3 162.7 25.5 24.6 49.6 72 84 A D E + g 0 140B 25 7,-1.4 7,-0.5 -2,-0.3 2,-0.4 -0.992 19.4 173.2-136.2 122.2 26.8 25.3 53.1 73 85 A L E + g 0 141B 1 67,-2.5 69,-3.1 -2,-0.4 122,-0.1 -0.983 54.2 27.3-138.2 130.4 24.4 26.3 55.9 74 86 A G S S+ 0 0 9 -2,-0.4 87,-0.2 1,-0.3 4,-0.1 -0.133 91.4 96.5 121.9 -37.9 24.9 26.8 59.7 75 87 A G S S- 0 0 33 2,-0.2 -1,-0.3 143,-0.1 3,-0.1 0.256 99.2 -67.5 -68.8-163.3 28.6 27.8 59.8 76 88 A T S S+ 0 0 89 1,-0.2 2,-0.3 -3,-0.1 -1,-0.1 0.831 117.3 14.0 -59.9 -38.1 30.1 31.3 60.0 77 89 A N S S- 0 0 87 23,-0.1 2,-0.7 2,-0.0 -1,-0.2 -0.984 77.8-110.5-151.9 138.9 28.9 32.1 56.4 78 90 A Y E - H 0 99B 7 21,-0.7 21,-2.8 -2,-0.3 2,-0.4 -0.472 37.3-166.8 -63.9 103.3 26.6 30.8 53.8 79 91 A R E - H 0 98B 31 -2,-0.7 -7,-1.4 -7,-0.5 2,-0.6 -0.812 12.3-165.9-100.9 135.3 28.6 29.3 50.9 80 92 A V E +FH 71 97B 0 17,-2.4 17,-2.2 -2,-0.4 -9,-0.2 -0.973 24.6 176.2-116.8 112.3 27.1 28.5 47.5 81 93 A L E -FH 70 96B 2 -11,-3.3 -11,-1.2 -2,-0.6 2,-0.3 -0.518 27.7-153.2-116.0 178.7 29.5 26.3 45.5 82 94 A S E -FH 69 95B 0 13,-1.5 13,-0.9 -13,-0.2 2,-0.4 -0.897 19.4-167.5-153.3 120.5 29.9 24.4 42.2 83 95 A V E -FH 68 94B 0 -15,-3.7 -15,-3.2 -2,-0.3 2,-0.4 -0.894 13.5-166.7-122.4 147.7 32.2 21.5 41.9 84 96 A T E -FH 67 93B 24 9,-2.9 9,-1.6 -2,-0.4 2,-0.3 -0.998 13.5-175.6-130.0 122.0 33.6 19.5 39.0 85 97 A L E +F 66 0B 8 -19,-2.7 -19,-2.5 -2,-0.4 2,-0.2 -0.901 14.5 166.3-120.7 149.5 35.2 16.2 39.7 86 99 A E 0 0 102 4,-0.4 4,-0.7 -2,-0.3 -21,-0.2 -0.714 360.0 360.0-160.5 98.8 37.0 13.9 37.2 87 100 A G 0 0 45 -24,-0.8 -24,-0.3 -23,-0.4 3,-0.1 -0.373 360.0 360.0-101.4 360.0 39.1 11.2 38.9 88 ! 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 89 102 A G 0 0 92 0, 0.0 -2,-0.2 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0-145.0 42.1 12.5 36.9 90 103 A K - 0 0 65 -4,-0.7 -4,-0.4 1,-0.2 3,-0.0 -0.114 360.0 -65.8-100.2-168.0 42.7 16.1 38.2 91 104 A S - 0 0 101 1,-0.1 -1,-0.2 -6,-0.1 2,-0.1 -0.609 66.2 -93.2 -78.8 135.1 41.9 18.2 41.2 92 105 A P - 0 0 46 0, 0.0 -7,-0.2 0, 0.0 2,-0.1 -0.323 39.8-128.5 -55.5 122.0 38.1 19.0 41.4 93 106 A R E -H 84 0B 118 -9,-1.6 -9,-2.9 -2,-0.1 2,-0.3 -0.455 34.5-177.1 -65.8 145.4 37.4 22.3 39.7 94 107 A I E +H 83 0B 53 -11,-0.2 2,-0.3 -2,-0.1 -11,-0.2 -0.900 21.4 178.9-145.5 163.7 35.4 24.6 41.9 95 108 A Q E +H 82 0B 22 -13,-0.9 -13,-1.5 -2,-0.3 2,-0.3 -0.886 23.3 165.3-161.4 145.6 33.8 28.1 41.8 96 109 A E E -H 81 0B 86 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.2 -0.998 25.4-156.6-163.5 172.2 31.9 29.7 44.7 97 110 A R E -H 80 0B 87 -17,-2.2 -17,-2.4 -2,-0.3 2,-0.4 -0.902 16.2-137.5-147.0 168.2 30.2 32.5 46.5 98 111 A T E -H 79 0B 75 -2,-0.3 2,-0.5 -19,-0.3 -19,-0.2 -0.995 19.5-160.4-134.5 119.9 29.2 33.5 50.1 99 112 A Y E -H 78 0B 36 -21,-2.8 -21,-0.7 -2,-0.4 2,-0.1 -0.909 15.8-130.1-107.4 132.9 25.9 35.1 50.7 100 113 A C - 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0 0 29 -4,-1.4 2,-0.1 4,-0.0 -244,-0.0 -0.662 59.9-156.1 -82.0 131.4 30.6 24.4 84.6 262 275 A T > - 0 0 13 -2,-0.4 4,-1.5 1,-0.0 3,-0.2 -0.423 32.5 -97.2 -97.6 178.1 30.9 27.8 86.4 263 276 A Q H > S+ 0 0 109 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.758 124.0 57.2 -68.9 -25.1 28.4 30.6 87.0 264 277 A F H > S+ 0 0 6 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.842 106.1 50.5 -72.7 -33.8 29.5 32.5 84.0 265 278 A D H > S+ 0 0 2 -3,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.856 113.4 47.1 -70.3 -35.2 28.7 29.4 81.9 266 279 A K H X S+ 0 0 96 -4,-1.5 4,-3.2 2,-0.2 -2,-0.2 0.898 114.2 42.6 -76.4 -43.2 25.2 29.3 83.6 267 280 A S H X S+ 0 0 45 -4,-2.6 4,-0.9 2,-0.2 -1,-0.2 0.680 116.0 50.8 -77.7 -17.9 24.3 32.9 83.2 268 281 A M H < S+ 0 0 4 -4,-1.1 4,-0.2 -5,-0.2 -2,-0.2 0.903 115.9 42.5 -78.1 -47.7 25.6 32.8 79.6 269 282 A D H >< S+ 0 0 15 -4,-2.0 3,-2.3 1,-0.2 -2,-0.2 0.959 110.1 55.2 -61.9 -54.3 23.6 29.7 79.0 270 283 A I H 3< S+ 0 0 122 -4,-3.2 -1,-0.2 1,-0.3 -3,-0.2 0.872 113.0 43.9 -46.1 -42.2 20.4 31.0 80.7 271 284 A D T 3< S+ 0 0 102 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.365 95.2 107.6 -90.0 4.7 20.5 34.1 78.5 272 285 A S S < S- 0 0 24 -3,-2.3 -3,-0.1 -4,-0.2 -4,-0.0 -0.115 84.0-101.8 -78.1 176.3 21.2 32.2 75.2 273 286 A L S S+ 0 0 94 1,-0.3 -112,-0.1 -113,-0.2 -1,-0.1 0.933 116.5 25.4 -64.6 -51.8 18.8 31.5 72.3 274 287 A H S > S- 0 0 48 -114,-0.2 3,-1.4 3,-0.2 -1,-0.3 -0.843 92.7-145.6-116.9 86.9 18.1 27.9 73.2 275 288 A P T 3 S+ 0 0 81 0, 0.0 -5,-0.1 0, 0.0 3,-0.1 -0.308 75.6 11.5 -58.3 131.9 18.6 27.6 77.0 276 289 A G T 3 S+ 0 0 35 1,-0.3 2,-0.4 -10,-0.1 3,-0.4 0.361 101.3 112.1 85.0 -3.6 20.0 24.4 78.5 277 290 A K S < S+ 0 0 18 -3,-1.4 -1,-0.3 1,-0.2 -3,-0.2 -0.852 73.0 14.3-108.5 139.9 20.9 23.0 75.1 278 291 A Q > + 0 0 4 -2,-0.4 4,-2.0 -28,-0.1 -1,-0.2 0.850 68.8 168.7 69.6 44.8 24.5 22.4 73.8 279 292 A L T 4 S+ 0 0 16 -3,-0.4 4,-0.3 -29,-0.3 -27,-0.2 0.803 73.9 46.1 -57.1 -37.1 26.2 22.7 77.2 280 293 A Y T >> S+ 0 0 0 -29,-1.4 3,-1.6 -31,-1.3 4,-0.9 0.926 110.4 54.4 -74.5 -39.4 29.5 21.4 76.1 281 294 A E H >> S+ 0 0 5 -32,-1.7 4,-2.7 1,-0.3 3,-0.8 0.864 100.1 59.8 -60.4 -39.7 29.5 23.6 72.9 282 295 A K H 3< S+ 0 0 6 -4,-2.0 -1,-0.3 -33,-0.3 -2,-0.2 0.618 104.8 50.7 -64.7 -14.0 28.9 26.7 74.9 283 296 A M H <4 S+ 0 0 2 -3,-1.6 -1,-0.2 -4,-0.3 -2,-0.2 0.671 125.0 25.5 -94.6 -18.3 32.2 26.0 76.7 284 297 A V H << S+ 0 0 0 -4,-0.9 -2,-0.2 -3,-0.8 -3,-0.1 0.831 94.8 89.2-113.4 -49.0 34.1 25.5 73.5 285 298 A S S >X S- 0 0 0 -4,-2.7 4,-1.9 -5,-0.1 3,-1.3 -0.146 71.4-116.7 -67.5 158.5 32.8 27.3 70.3 286 299 A G H 3> S+ 0 0 14 -69,-3.0 4,-0.5 1,-0.3 37,-0.3 0.676 108.0 61.8 -61.7 -26.7 33.4 30.7 68.7 287 300 A M H 34 S+ 0 0 58 -69,-1.4 -1,-0.3 -70,-0.4 4,-0.2 0.780 116.8 29.7 -73.9 -22.5 29.8 31.9 69.1 288 301 A Y H <> S+ 0 0 17 -3,-1.3 4,-1.4 -70,-0.2 -2,-0.2 0.700 97.8 78.4-112.3 -19.2 29.9 31.6 72.9 289 302 A L H X S+ 0 0 0 -4,-1.9 4,-1.1 1,-0.2 -3,-0.1 0.840 96.5 49.6 -61.5 -35.2 33.5 32.2 74.0 290 303 A G H X S+ 0 0 1 -4,-0.5 4,-1.7 1,-0.2 3,-0.3 0.901 106.7 56.2 -69.7 -35.7 33.3 36.0 73.6 291 304 A E H > S+ 0 0 12 1,-0.2 4,-2.5 -4,-0.2 -1,-0.2 0.840 100.5 60.6 -65.8 -27.9 30.1 36.0 75.6 292 305 A L H X S+ 0 0 0 -4,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.924 105.3 45.3 -65.8 -44.7 31.9 34.3 78.4 293 306 A V H X S+ 0 0 0 -4,-1.1 4,-2.5 -3,-0.3 -1,-0.2 0.816 111.8 53.7 -67.9 -31.7 34.4 37.1 78.9 294 307 A R H X S+ 0 0 18 -4,-1.7 4,-2.9 27,-0.2 5,-0.2 0.930 109.3 48.1 -66.8 -46.0 31.6 39.6 78.7 295 308 A H H X S+ 0 0 24 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.913 112.3 48.3 -60.3 -43.6 29.7 37.8 81.4 296 309 A I H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.969 114.1 48.2 -60.7 -50.7 32.8 37.7 83.6 297 310 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 3,-0.3 0.968 109.3 49.5 -52.0 -68.5 33.4 41.4 83.0 298 311 A V H X S+ 0 0 39 -4,-2.9 4,-1.4 1,-0.3 -1,-0.2 0.848 114.8 48.2 -41.0 -38.9 29.8 42.5 83.7 299 312 A Y H X S+ 0 0 54 -4,-2.0 4,-0.9 -5,-0.2 3,-0.3 0.943 110.6 49.5 -67.0 -49.7 30.2 40.5 86.9 300 313 A L H <>S+ 0 0 1 -4,-3.0 5,-2.5 -3,-0.3 6,-0.8 0.784 108.0 56.5 -59.0 -31.7 33.6 42.0 87.8 301 314 A V H ><5S+ 0 0 7 -4,-2.6 3,-1.3 4,-0.2 -1,-0.2 0.850 104.3 49.6 -73.1 -34.1 32.1 45.4 87.2 302 315 A E H 3<5S+ 0 0 122 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.648 107.1 55.5 -79.5 -14.3 29.3 45.0 89.7 303 316 A Q T 3<5S- 0 0 90 -4,-0.9 -1,-0.3 -5,-0.1 -2,-0.2 0.143 116.9-118.2 -93.5 11.3 31.8 43.9 92.3 304 317 A K T < 5S+ 0 0 145 -3,-1.3 -3,-0.2 1,-0.1 4,-0.2 0.675 84.4 119.3 60.6 19.3 33.7 47.2 91.6 305 318 A I S S- 0 0 0 -6,-0.8 3,-3.1 -9,-0.1 4,-0.2 -0.974 121.0 -2.3-137.9 151.4 36.6 46.7 86.8 307 320 A F G > S- 0 0 5 -2,-0.3 3,-2.9 1,-0.3 -1,-0.1 0.763 114.4 -76.0 39.2 37.8 36.0 50.2 85.4 308 321 A R G 3 S- 0 0 102 1,-0.3 -1,-0.3 -4,-0.2 3,-0.1 0.739 92.6 -54.9 50.0 26.2 35.4 51.5 88.9 309 322 A G G < S+ 0 0 22 -3,-3.1 2,-0.5 1,-0.3 -1,-0.3 0.427 107.8 128.3 90.8 -2.2 32.0 49.9 88.8 310 323 A D < - 0 0 118 -3,-2.9 -1,-0.3 -4,-0.2 -8,-0.0 -0.791 43.0-157.9 -92.3 134.3 30.8 51.6 85.6 311 324 A L - 0 0 71 -2,-0.5 2,-0.2 -3,-0.1 5,-0.1 -0.891 19.9-125.2-110.6 129.1 29.5 49.4 82.7 312 325 A P - 0 0 10 0, 0.0 3,-0.2 0, 0.0 38,-0.1 -0.532 20.2-116.4 -75.2 147.7 29.6 50.9 79.2 313 326 A E S >> S+ 0 0 84 1,-0.2 3,-1.5 -2,-0.2 4,-0.7 0.878 113.1 57.2 -46.6 -49.2 26.4 51.1 77.1 314 327 A R G >4 S+ 0 0 85 34,-0.3 3,-1.8 1,-0.3 2,-0.4 0.922 99.7 54.8 -49.7 -58.9 27.9 48.7 74.5 315 328 A L G 34 S+ 0 0 0 33,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.185 97.4 67.7 -66.1 16.7 28.6 45.8 77.0 316 329 A K G <4 S+ 0 0 77 -3,-1.5 2,-0.3 -2,-0.4 -1,-0.3 0.696 85.9 78.6-100.5 -33.4 24.9 45.9 78.0 317 330 A V S X< S- 0 0 97 -3,-1.8 3,-1.1 -4,-0.7 4,-0.1 -0.570 94.6-112.3 -74.4 127.7 23.9 44.7 74.5 318 331 A R T 3 S+ 0 0 50 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.1 -0.291 98.3 20.9 -63.6 151.1 24.4 40.9 74.2 319 332 A N T 3 S+ 0 0 87 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.677 82.4 126.5 63.0 24.6 27.1 39.7 71.7 320 333 A S < + 0 0 5 -3,-1.1 2,-0.7 1,-0.2 -2,-0.1 0.587 65.0 61.4 -83.9 -12.8 28.8 43.1 71.9 321 334 A L S S- 0 0 2 -4,-0.1 -1,-0.2 -7,-0.1 -27,-0.2 -0.900 85.1-157.5-117.6 89.7 32.1 41.5 72.8 322 335 A L >> - 0 0 82 -2,-0.7 3,-0.8 1,-0.1 4,-0.6 -0.307 24.8-123.9 -65.1 155.3 32.8 39.3 69.8 323 336 A T T 34 S+ 0 0 16 -37,-0.3 3,-0.4 1,-0.2 4,-0.3 0.775 108.2 74.3 -71.2 -24.2 35.1 36.2 70.1 324 337 A R T >> S+ 0 0 80 1,-0.3 3,-1.4 2,-0.2 4,-0.9 0.835 88.5 58.3 -57.9 -33.3 37.1 37.9 67.3 325 338 A Y H <> S+ 0 0 26 -3,-0.8 4,-2.1 1,-0.3 -1,-0.3 0.944 93.9 65.8 -63.4 -40.0 38.4 40.3 69.8 326 339 A L H 3X S+ 0 0 0 -4,-0.6 4,-0.5 -3,-0.4 -1,-0.3 0.599 95.0 63.5 -58.2 -9.7 39.7 37.4 71.8 327 340 A T H X4 S+ 0 0 9 -3,-1.4 3,-1.1 -4,-0.3 4,-0.5 0.972 107.0 35.1 -77.5 -65.0 42.1 36.9 68.8 328 341 A D H >< S+ 0 0 68 -4,-0.9 3,-2.2 1,-0.3 11,-0.2 0.929 112.4 61.9 -57.5 -44.9 44.1 40.1 69.0 329 342 A V H >< S+ 0 0 1 -4,-2.1 3,-1.0 1,-0.3 -1,-0.3 0.791 96.2 62.5 -50.2 -33.1 44.0 40.1 72.8 330 343 A E T << S+ 0 0 13 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.647 88.4 67.4 -70.4 -19.6 45.9 36.8 72.8 331 344 A R T < S+ 0 0 135 -3,-2.2 -1,-0.2 -4,-0.5 -2,-0.2 0.318 75.3 120.7 -84.0 8.2 49.0 38.2 71.1 332 345 A D < - 0 0 10 -3,-1.0 5,-0.1 -4,-0.2 4,-0.1 -0.613 51.7-150.3 -82.1 123.3 49.8 40.3 74.2 333 346 A P > - 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