==== 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 OXIDOREDUCTASE 11-DEC-08 3FI9 . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PORPHYROMONAS GINGIVALIS; . AUTHOR J.B.BONANNO,J.FREEMAN,K.T.BAIN,S.MILLER,R.ROMERO,S.WASSERMAN . 641 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24826.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 477 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 9.7 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 . 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 . 38 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 37.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.9 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 2 0 0 0 2 0 0 6 0 6 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 PARALLEL BRIDGES PER LADDER . 5 6 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 3 0 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 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 0 A S 0 0 131 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 152.3 30.7 54.4 -6.0 2 1 A L - 0 0 75 1,-0.1 2,-0.2 28,-0.0 3,-0.1 -0.304 360.0 -98.8 -66.6 163.2 30.5 53.2 -2.5 3 2 A S - 0 0 110 1,-0.1 -1,-0.1 -2,-0.1 0, 0.0 -0.542 51.8 -83.5 -77.5 157.8 27.0 53.0 -1.0 4 3 A Y - 0 0 33 -2,-0.2 28,-0.2 1,-0.1 29,-0.1 -0.339 35.7-129.6 -60.5 145.9 25.9 55.9 1.3 5 4 A L S S- 0 0 67 26,-2.2 2,-0.3 25,-0.2 28,-0.2 0.844 80.5 -11.9 -70.7 -34.8 27.2 55.4 4.8 6 5 A T - 0 0 29 26,-1.9 29,-0.2 25,-0.2 -1,-0.1 -0.962 50.2-132.8-152.5 167.5 23.8 56.0 6.4 7 6 A E S S+ 0 0 122 -2,-0.3 26,-0.1 26,-0.2 28,-0.1 0.442 71.2 115.3 -98.2 -6.7 20.3 57.3 5.6 8 7 A E S S- 0 0 64 24,-0.1 27,-0.3 1,-0.1 2,-0.2 -0.291 76.0 -95.3 -66.4 153.0 20.2 59.5 8.7 9 8 A K E -a 76 0A 34 66,-0.7 68,-2.5 25,-0.1 69,-1.6 -0.475 32.1-163.3 -77.8 130.7 20.0 63.3 8.1 10 9 A L E -ab 78 36A 0 25,-2.3 27,-3.4 -2,-0.2 2,-0.5 -0.976 8.2-162.5-108.8 122.4 23.2 65.4 8.2 11 10 A T E -ab 79 37A 0 67,-2.6 69,-2.2 -2,-0.5 2,-0.6 -0.922 6.4-156.7-110.3 126.7 22.7 69.1 8.7 12 11 A I E > -ab 80 38A 0 25,-2.8 27,-2.7 -2,-0.5 3,-0.5 -0.854 9.7-156.9 -96.6 120.0 25.4 71.7 7.9 13 12 A V E 3 S+ab 81 39A 12 67,-2.6 69,-2.6 -2,-0.6 27,-0.2 -0.844 80.2 27.7 -95.9 133.5 24.9 74.9 9.8 14 13 A G T > S+ 0 0 7 25,-1.9 3,-1.1 -2,-0.4 6,-0.6 0.746 76.1 152.7 91.6 25.1 26.6 77.9 8.2 15 14 A A T < + 0 0 0 24,-2.1 25,-0.2 -3,-0.5 9,-0.2 0.611 56.7 67.9 -68.8 -17.0 26.2 76.4 4.7 16 15 A A T 3 S+ 0 0 17 23,-0.3 -1,-0.2 4,-0.1 24,-0.1 0.738 89.0 85.1 -77.0 -21.8 26.1 79.6 2.7 17 16 A G S <> S- 0 0 33 -3,-1.1 4,-2.8 1,-0.1 5,-0.3 -0.092 95.0-100.9 -74.4 172.7 29.7 80.5 3.5 18 17 A M H > S+ 0 0 38 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.923 124.2 41.8 -62.1 -44.8 33.0 79.5 1.9 19 18 A I H > S+ 0 0 44 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.963 117.1 45.3 -63.4 -54.3 33.6 76.9 4.6 20 19 A G H > S+ 0 0 0 -6,-0.6 4,-2.0 1,-0.2 -5,-0.2 0.871 111.7 52.4 -61.0 -38.1 30.0 75.5 4.8 21 20 A S H X S+ 0 0 1 -4,-2.8 4,-2.0 -7,-0.2 -1,-0.2 0.911 110.2 48.3 -65.5 -40.3 29.6 75.3 1.0 22 21 A N H X S+ 0 0 3 -4,-1.3 4,-2.5 -5,-0.3 -2,-0.2 0.896 109.1 55.1 -65.9 -35.5 32.8 73.3 0.7 23 22 A M H X S+ 0 0 0 -4,-2.4 4,-3.1 1,-0.2 5,-0.2 0.899 105.1 52.6 -63.5 -38.6 31.5 71.1 3.5 24 23 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.915 111.2 45.1 -63.7 -45.2 28.4 70.4 1.5 25 24 A Q H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.898 115.0 49.6 -65.1 -39.7 30.4 69.3 -1.5 26 25 A T H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.918 110.0 48.8 -67.6 -43.4 32.7 67.2 0.7 27 26 A A H <>S+ 0 0 3 -4,-3.1 5,-1.7 2,-0.2 4,-0.3 0.914 113.2 48.5 -62.9 -41.4 29.9 65.5 2.5 28 27 A A H ><5S+ 0 0 1 -4,-2.0 3,-1.4 -5,-0.2 -2,-0.2 0.928 111.0 49.3 -64.7 -45.6 28.2 64.7 -0.8 29 28 A M H 3<5S+ 0 0 34 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.889 109.6 52.1 -59.1 -39.7 31.4 63.4 -2.4 30 29 A M T 3<5S- 0 0 30 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.507 104.3-135.1 -74.0 -6.6 32.0 61.2 0.6 31 30 A R T < 5 + 0 0 45 -3,-1.4 -26,-2.2 -4,-0.3 -25,-0.2 0.912 48.1 155.5 49.2 53.5 28.5 59.8 0.3 32 31 A L < - 0 0 1 -5,-1.7 -26,-1.9 1,-0.3 -24,-0.1 0.953 68.6 -20.4 -72.5 -49.9 27.8 60.1 4.0 33 32 A T - 0 0 3 -6,-0.3 -1,-0.3 -28,-0.2 -26,-0.2 -0.971 47.3-134.8-154.0 147.7 24.0 60.3 3.6 34 33 A P S S+ 0 0 5 0, 0.0 28,-2.9 0, 0.0 2,-1.7 0.792 98.0 76.6 -71.0 -21.9 21.6 61.2 0.8 35 34 A N + 0 0 53 -27,-0.3 -25,-2.3 -29,-0.2 2,-0.6 -0.576 63.5 159.7 -94.1 76.2 19.7 63.3 3.3 36 35 A L E -b 10 0A 1 -2,-1.7 28,-2.1 26,-0.3 2,-0.5 -0.889 19.8-165.4-102.8 122.5 22.1 66.3 3.4 37 36 A C E -bc 11 64A 1 -27,-3.4 -25,-2.8 -2,-0.6 2,-0.5 -0.940 6.1-155.6-118.3 128.3 20.5 69.5 4.7 38 37 A L E -bc 12 65A 0 26,-2.6 28,-2.5 -2,-0.5 2,-0.4 -0.894 13.2-174.7-106.8 123.0 22.0 72.9 4.3 39 38 A Y E +bc 13 66A 39 -27,-2.7 -24,-2.1 -2,-0.5 -25,-1.9 -0.958 15.9 144.9-120.2 134.5 21.0 75.6 6.8 40 39 A D - 0 0 19 26,-1.3 6,-0.1 -2,-0.4 -2,-0.0 -0.895 46.4-135.4-157.9 140.9 21.9 79.3 6.8 41 40 A P S S+ 0 0 95 0, 0.0 2,-1.4 0, 0.0 3,-0.1 0.736 94.7 83.2 -60.1 -23.5 20.1 82.5 7.9 42 41 A F > - 0 0 124 1,-0.2 4,-2.5 2,-0.1 5,-0.2 -0.638 64.0-178.2 -88.0 89.3 21.4 84.1 4.6 43 42 A A H > S+ 0 0 54 -2,-1.4 4,-2.2 1,-0.2 -1,-0.2 0.832 74.0 48.6 -64.5 -35.7 18.7 82.7 2.3 44 43 A V H > S+ 0 0 70 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.960 114.0 44.6 -72.5 -44.1 20.1 84.1 -1.0 45 44 A G H > S+ 0 0 5 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.900 112.9 54.6 -63.1 -39.0 23.6 83.0 -0.5 46 45 A L H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.889 104.7 52.6 -60.8 -46.0 22.3 79.6 0.7 47 46 A E H X S+ 0 0 68 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.865 106.9 52.1 -60.4 -36.3 20.2 79.2 -2.5 48 47 A G H X S+ 0 0 0 -4,-1.6 4,-2.0 498,-0.2 -1,-0.2 0.861 109.8 50.1 -68.8 -36.0 23.3 79.8 -4.7 49 48 A V H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.939 110.6 48.1 -64.3 -49.6 25.2 77.1 -2.8 50 49 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.869 109.4 53.9 -59.1 -40.7 22.4 74.5 -3.1 51 50 A E H X S+ 0 0 1 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.930 108.4 50.0 -60.6 -45.1 22.1 75.3 -6.9 52 51 A E H X S+ 0 0 0 -4,-2.0 4,-0.5 2,-0.2 -2,-0.2 0.917 111.5 47.6 -59.9 -44.6 25.9 74.6 -7.2 53 52 A I H >X S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.2 4,-0.6 0.952 110.7 51.8 -63.3 -45.9 25.6 71.3 -5.4 54 53 A R H >< S+ 0 0 47 -4,-2.8 3,-1.1 1,-0.3 -1,-0.2 0.864 105.3 56.1 -55.8 -39.9 22.6 70.2 -7.4 55 54 A H H 3< S+ 0 0 0 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.555 92.2 70.0 -74.5 -8.6 24.6 71.0 -10.6 56 55 A C H << S- 0 0 0 -3,-1.6 -1,-0.2 -4,-0.5 -2,-0.2 0.728 100.8-135.2 -72.8 -25.8 27.4 68.6 -9.6 57 56 A G << - 0 0 15 -3,-1.1 2,-0.5 -4,-0.6 -3,-0.1 0.945 24.4-167.3 71.1 51.6 24.9 65.8 -10.2 58 57 A F > - 0 0 16 -5,-0.5 3,-1.7 1,-0.1 -1,-0.2 -0.636 27.2-115.8 -74.4 121.2 25.6 63.6 -7.1 59 58 A E T 3 S- 0 0 142 -2,-0.5 -1,-0.1 1,-0.3 426,-0.0 -0.313 90.6 -2.5 -62.0 122.7 23.9 60.3 -7.7 60 59 A G T 3 S+ 0 0 15 1,-0.2 -1,-0.3 -2,-0.1 2,-0.2 0.512 88.9 151.3 79.3 3.7 21.0 59.6 -5.2 61 60 A L < - 0 0 15 -3,-1.7 2,-0.5 1,-0.1 424,-0.4 -0.522 32.8-163.2 -72.2 136.3 21.5 62.9 -3.2 62 61 A N - 0 0 53 -28,-2.9 -26,-0.3 -2,-0.2 2,-0.2 -0.654 20.9-173.1-111.1 70.0 18.4 64.2 -1.6 63 62 A L + 0 0 23 -2,-0.5 2,-0.3 -28,-0.1 -26,-0.2 -0.432 6.7 179.3 -71.8 136.4 19.6 67.8 -0.9 64 63 A T E -c 37 0A 74 -28,-2.1 -26,-2.6 -2,-0.2 2,-0.3 -0.935 5.5-169.1-127.6 152.1 17.4 70.1 1.1 65 64 A F E +c 38 0A 66 -2,-0.3 2,-0.3 -28,-0.2 -26,-0.2 -0.996 11.9 160.3-141.9 150.5 18.1 73.7 2.1 66 65 A T E -c 39 0A 19 -28,-2.5 -26,-1.3 -2,-0.3 -2,-0.0 -0.986 40.1-149.7-163.3 150.0 16.4 76.1 4.5 67 66 A S S S+ 0 0 47 -2,-0.3 2,-0.6 -28,-0.2 -28,-0.1 0.208 79.0 95.7-103.2 12.0 16.8 79.2 6.6 68 67 A D > - 0 0 76 1,-0.1 4,-2.2 2,-0.0 5,-0.2 -0.913 63.4-156.6-105.3 114.5 14.3 77.8 9.2 69 68 A I H > S+ 0 0 30 -2,-0.6 4,-2.5 1,-0.2 5,-0.3 0.843 90.9 55.8 -64.1 -36.2 16.2 76.2 12.1 70 69 A K H > S+ 0 0 119 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.932 110.7 45.8 -59.8 -44.9 13.3 74.0 13.1 71 70 A E H 4 S+ 0 0 120 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.925 114.2 48.7 -62.3 -42.8 13.1 72.5 9.6 72 71 A A H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.862 116.7 40.0 -65.7 -44.6 16.9 72.0 9.4 73 72 A L H >< S+ 0 0 0 -4,-2.5 3,-2.2 -5,-0.2 -1,-0.2 0.716 86.3 109.9 -84.9 -18.8 17.3 70.3 12.8 74 73 A T T 3< S+ 0 0 50 -4,-1.8 35,-0.1 1,-0.3 3,-0.1 -0.401 99.0 0.0 -59.0 124.3 14.1 68.1 12.6 75 74 A D T 3 S+ 0 0 114 33,-0.6 -66,-0.7 1,-0.3 -1,-0.3 0.371 96.4 151.0 73.7 -1.7 15.2 64.5 12.1 76 75 A A E < +a 9 0A 0 -3,-2.2 -1,-0.3 1,-0.2 -66,-0.2 -0.407 18.4 169.0 -61.0 128.3 18.9 65.7 12.2 77 76 A K E + 0 0 36 -68,-2.5 36,-2.5 1,-0.3 37,-1.5 0.543 69.2 34.6-109.7 -19.7 21.1 63.0 13.6 78 77 A Y E -ad 10 114A 10 -69,-1.6 -67,-2.6 35,-0.2 2,-0.4 -0.995 67.6-175.0-133.0 140.9 24.5 64.6 12.7 79 78 A I E -ad 11 115A 0 35,-1.8 37,-2.3 -2,-0.4 2,-0.4 -0.999 9.8-174.8-137.9 135.1 25.3 68.3 12.8 80 79 A V E -ad 12 116A 0 -69,-2.2 -67,-2.6 -2,-0.4 2,-0.5 -0.984 15.7-163.8-126.5 122.7 28.3 70.2 11.7 81 80 A S E +ad 13 117A 1 35,-3.1 37,-2.4 -2,-0.4 38,-0.6 -0.917 34.4 158.3-115.5 124.7 28.4 74.0 12.4 82 81 A S + 0 0 23 -69,-2.6 2,-1.4 -2,-0.5 -62,-0.2 -0.119 46.4 124.4-110.0 29.4 30.5 76.7 11.0 83 82 A G 0 0 19 -70,-0.1 -69,-0.1 36,-0.1 -68,-0.1 -0.543 360.0 360.0 -94.7 73.9 27.8 79.2 11.9 84 83 A G 0 0 57 -2,-1.4 -2,-0.1 -70,-0.1 10,-0.1 -0.029 360.0 360.0 -80.6 360.0 29.7 81.7 14.1 85 ! 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 86 91 A T > 0 0 125 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 152.5 36.0 94.4 21.2 87 92 A R H > + 0 0 90 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.861 360.0 52.3 -62.2 -36.7 37.4 91.0 22.2 88 93 A E H > S+ 0 0 48 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.849 107.8 52.8 -67.9 -34.0 34.7 90.7 24.9 89 94 A D H > S+ 0 0 110 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.911 110.3 43.9 -72.6 -43.7 32.0 91.3 22.2 90 95 A L H X S+ 0 0 125 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.888 115.2 51.9 -62.7 -39.9 33.1 88.6 19.8 91 96 A L H X S+ 0 0 14 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.957 114.7 40.3 -61.4 -53.3 33.5 86.3 22.7 92 97 A K H X S+ 0 0 93 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.891 114.5 54.2 -61.6 -43.9 30.1 87.0 24.0 93 98 A G H X S+ 0 0 33 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.933 113.5 40.7 -59.7 -46.6 28.6 87.0 20.5 94 99 A N H X S+ 0 0 26 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.867 113.0 53.7 -73.0 -34.7 30.0 83.6 19.7 95 100 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.914 110.0 50.0 -62.1 -40.8 29.2 82.1 23.1 96 101 A E H X S+ 0 0 72 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.864 109.9 47.9 -65.3 -40.7 25.6 83.3 22.6 97 102 A I H X S+ 0 0 74 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.914 111.7 52.1 -69.0 -34.4 25.2 81.7 19.1 98 103 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.904 109.5 48.9 -65.5 -39.9 26.7 78.5 20.6 99 104 A A H X S+ 0 0 2 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.936 110.7 50.5 -64.1 -44.4 24.1 78.6 23.5 100 105 A Q H X S+ 0 0 90 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.866 107.7 53.3 -60.4 -37.3 21.3 79.1 21.0 101 106 A L H X S+ 0 0 12 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.940 110.1 48.1 -65.6 -44.2 22.5 76.2 18.9 102 107 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.941 111.0 49.5 -54.6 -51.6 22.4 74.0 22.0 103 108 A K H X S+ 0 0 95 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.907 112.1 50.1 -56.3 -39.5 18.9 75.2 23.0 104 109 A D H X S+ 0 0 21 -4,-2.1 4,-2.8 1,-0.2 5,-0.4 0.876 108.8 50.0 -67.7 -40.4 17.8 74.4 19.3 105 110 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.883 111.2 51.8 -63.3 -36.0 19.3 71.0 19.4 106 111 A K H < S+ 0 0 116 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.898 115.8 38.9 -72.1 -36.8 17.5 70.4 22.6 107 112 A S H < S+ 0 0 85 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.880 130.6 24.5 -75.2 -42.9 14.1 71.5 21.3 108 113 A Y H < S+ 0 0 83 -4,-2.8 -33,-0.6 -5,-0.2 -3,-0.2 0.688 135.5 13.7-107.7 -23.3 14.3 70.0 17.8 109 114 A C >< + 0 0 0 -4,-2.1 3,-3.0 -5,-0.4 -3,-0.1 -0.166 57.5 153.1-151.3 53.7 16.7 67.0 17.9 110 115 A P T 3 S+ 0 0 78 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.746 80.1 61.9 -57.9 -20.6 17.5 66.0 21.5 111 116 A D T 3 S+ 0 0 92 -6,-0.1 -5,-0.1 -35,-0.1 -6,-0.0 0.278 74.6 137.6 -87.5 9.1 18.1 62.5 19.9 112 117 A C < - 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0 0 53 -3,-0.3 4,-2.6 -5,-0.2 5,-0.2 -0.242 31.0-104.3 -75.2 164.0 68.5 73.8 14.9 204 209 A N H > S+ 0 0 120 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.907 122.6 45.3 -46.4 -50.9 67.0 75.3 18.0 205 210 A E H > S+ 0 0 114 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.853 110.3 52.8 -70.8 -35.3 66.2 78.5 16.2 206 211 A Q H > S+ 0 0 73 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.910 108.9 51.1 -64.6 -39.6 64.7 76.8 13.1 207 212 A W H X S+ 0 0 32 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.949 109.9 49.2 -64.2 -46.6 62.4 74.7 15.4 208 213 A A H X S+ 0 0 41 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.927 114.2 46.0 -55.7 -45.4 61.2 77.9 17.1 209 214 A E H X S+ 0 0 85 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.902 112.0 51.4 -67.1 -39.4 60.6 79.5 13.8 210 215 A L H X S+ 0 0 0 -4,-3.0 4,-1.4 2,-0.2 3,-0.3 0.947 109.6 49.1 -62.7 -48.3 58.9 76.4 12.5 211 216 A K H X S+ 0 0 55 -4,-3.2 4,-2.7 1,-0.2 3,-0.3 0.902 108.9 54.2 -56.3 -40.3 56.5 76.2 15.5 212 217 A Q H X S+ 0 0 98 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.838 101.9 56.9 -66.0 -31.1 55.8 79.9 14.9 213 218 A R H < S+ 0 0 99 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.816 109.2 47.8 -69.8 -28.3 54.7 79.2 11.3 214 219 A V H >< S+ 0 0 0 -4,-1.4 3,-2.1 -3,-0.3 4,-0.3 0.955 110.7 49.8 -69.6 -52.7 52.2 76.7 12.7 215 220 A V H 3< S+ 0 0 31 -4,-2.7 3,-0.4 1,-0.3 -38,-0.2 0.880 119.4 38.3 -48.5 -44.4 50.9 79.2 15.3 216 221 A K T 3X S+ 0 0 126 -4,-2.3 4,-2.2 1,-0.2 -1,-0.3 0.147 82.7 115.9 -94.4 16.1 50.5 81.9 12.6 217 222 A G H <> S+ 0 0 3 -3,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.844 75.6 48.7 -58.4 -39.6 49.3 79.4 10.0 218 223 A G H > S+ 0 0 23 -3,-0.4 4,-2.1 -4,-0.3 -1,-0.2 0.907 111.3 48.8 -67.6 -45.7 45.8 81.0 9.7 219 224 A A H > S+ 0 0 55 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.855 109.4 54.7 -53.7 -41.5 47.2 84.5 9.3 220 225 A N H X S+ 0 0 35 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.939 105.8 50.0 -64.6 -45.9 49.5 83.1 6.6 221 226 A I H X>S+ 0 0 0 -4,-1.9 4,-3.8 1,-0.2 5,-0.5 0.950 111.6 50.9 -56.4 -44.0 46.6 81.6 4.6 222 227 A I H X5S+ 0 0 79 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.911 110.4 48.0 -58.6 -40.8 44.9 85.1 4.9 223 228 A K H <5S+ 0 0 144 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.849 121.3 36.5 -70.9 -32.1 48.0 86.8 3.6 224 229 A L H <5S+ 0 0 15 -4,-2.2 146,-0.3 -5,-0.2 -2,-0.2 0.905 127.7 31.1 -90.7 -41.3 48.4 84.4 0.7 225 230 A R H <5S- 0 0 31 -4,-3.8 -3,-0.2 2,-0.3 -2,-0.2 0.622 97.6-124.6 -89.6 -20.2 44.8 83.7 -0.3 226 231 A G S < + 0 0 6 -3,-0.1 4,-1.1 -212,-0.1 5,-0.2 0.518 62.8 56.3-139.1 -27.4 38.0 77.4 4.1 231 236 A Q H > S+ 0 0 0 2,-0.2 4,-3.0 3,-0.2 5,-0.3 0.941 109.2 44.2 -78.8 -43.3 39.0 74.2 2.3 232 237 A S H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.949 114.4 46.5 -69.2 -44.6 41.1 72.6 5.1 233 238 A P H > S+ 0 0 6 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.875 116.5 49.2 -61.4 -33.8 38.8 73.4 8.0 234 239 A S H X S+ 0 0 0 -4,-1.1 4,-2.4 2,-0.2 5,-0.2 0.976 112.7 43.2 -66.1 -58.2 35.9 72.1 5.8 235 240 A Y H X S+ 0 0 19 -4,-3.0 4,-2.2 2,-0.2 5,-0.2 0.929 116.0 47.6 -57.4 -44.5 37.5 68.9 4.7 236 241 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.949 111.4 50.6 -67.5 -43.8 38.9 67.9 8.2 237 242 A S H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.3 -1,-0.2 0.879 110.6 49.6 -56.6 -43.9 35.6 68.6 9.9 238 243 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.873 106.1 54.9 -71.2 -32.2 33.7 66.5 7.4 239 244 A E H X S+ 0 0 26 -4,-2.2 4,-1.7 -5,-0.2 -1,-0.2 0.893 107.8 53.5 -60.6 -38.8 36.2 63.6 7.9 240 245 A M H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.937 109.1 45.0 -59.6 -50.4 35.3 64.0 11.6 241 246 A I H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 6,-0.2 0.883 108.3 58.9 -66.1 -34.3 31.6 63.6 11.1 242 247 A R H <>S+ 0 0 41 -4,-2.5 5,-2.5 1,-0.2 3,-0.3 0.936 106.5 48.1 -54.2 -44.0 32.2 60.7 8.7 243 248 A A H ><5S+ 0 0 1 -4,-1.7 3,-1.6 1,-0.2 -2,-0.2 0.912 109.9 51.3 -62.8 -44.5 34.0 58.9 11.6 244 249 A A H 3<5S+ 0 0 4 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.732 104.9 57.9 -63.3 -24.5 31.1 59.7 14.0 245 250 A M T 3<5S- 0 0 12 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.337 129.2 -95.7 -89.7 4.7 28.7 58.2 11.4 246 251 A G T < 5S+ 0 0 40 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 0.515 87.4 120.8 94.2 10.1 30.6 54.9 11.5 247 252 A G S S- I 0 263A 40 3,-1.6 3,-2.3 -2,-0.2 -2,-0.0 -0.886 71.3 -64.7-137.5 165.1 40.0 64.9 35.3 261 266 A P T 3 S+ 0 0 108 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 -0.286 125.2 14.8 -53.5 135.0 42.3 65.8 38.2 262 267 A G T 3 S+ 0 0 28 -3,-0.0 2,-0.1 38,-0.0 38,-0.0 0.085 129.4 54.6 88.9 -22.2 44.6 68.7 37.0 263 268 A F E < S+ I 0 260A 14 -3,-2.3 -3,-1.6 3,-0.0 3,-0.3 -0.578 79.6 175.2-138.9 69.1 42.4 69.4 33.9 264 269 A E E - 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