==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-JUL-03 1PZF . COMPND 2 MOLECULE: LACTATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TOXOPLASMA GONDII; . AUTHOR K.L.KAVANAGH,R.A.ELLING,D.K.WILSON . 1308 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43616.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 989 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 99 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 9.3 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 103 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 490 37.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 4 4 0 0 0 0 0 5 3 0 8 4 0 4 0 0 0 4 0 4 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 5 11 4 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 . 8 13 0 4 0 1 0 0 1 2 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 5 0 0 0 0 0 1 3 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 14 A P 0 0 119 0, 0.0 2,-0.1 0, 0.0 619,-0.0 0.000 360.0 360.0 360.0-172.0 12.7 -15.4 61.6 2 15 A A - 0 0 76 1,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.258 360.0-122.0 -56.9 127.3 13.1 -11.8 60.3 3 16 A L + 0 0 66 1,-0.2 616,-0.3 616,-0.1 3,-0.2 -0.516 35.7 168.9 -70.3 128.9 10.6 -9.2 61.6 4 17 A V + 0 0 68 614,-3.1 2,-0.6 1,-0.3 615,-0.2 0.703 67.7 44.0-112.4 -35.3 8.7 -7.6 58.7 5 18 A Q S S- 0 0 15 613,-1.9 2,-0.4 580,-0.1 -1,-0.3 -0.933 73.5-169.5-117.5 104.8 6.0 -5.6 60.4 6 19 A R - 0 0 184 -2,-0.6 582,-0.1 -3,-0.2 3,-0.1 -0.791 26.4-112.0 -94.8 134.1 7.4 -3.7 63.4 7 20 A R - 0 0 34 -2,-0.4 2,-0.2 581,-0.1 25,-0.1 -0.204 36.3-101.6 -60.0 157.1 5.0 -2.0 65.8 8 21 A K - 0 0 41 23,-0.3 25,-2.8 69,-0.1 2,-0.4 -0.504 36.8-143.5 -74.9 150.9 4.9 1.8 65.9 9 22 A K E -a 33 0A 33 67,-0.2 69,-1.9 23,-0.2 70,-1.5 -0.982 15.4-172.3-125.3 127.1 6.8 3.2 68.8 10 23 A V E -ab 34 79A 1 23,-2.4 25,-1.6 -2,-0.4 2,-0.6 -0.971 10.6-152.2-118.2 129.2 5.7 6.3 70.8 11 24 A A E -ab 35 80A 0 68,-2.4 70,-2.6 -2,-0.5 2,-1.0 -0.888 1.9-156.2-106.3 121.8 8.0 7.9 73.4 12 25 A M E -ab 36 81A 0 23,-2.7 25,-2.3 -2,-0.6 2,-1.1 -0.824 8.6-164.1 -93.0 102.8 6.4 9.9 76.2 13 26 A I E S+ab 37 82A 0 68,-1.8 70,-2.2 -2,-1.0 71,-1.5 -0.786 76.3 33.0 -91.4 102.5 9.1 12.2 77.4 14 27 A G S S- 0 0 3 23,-3.2 24,-0.2 -2,-1.1 23,-0.1 0.196 71.4-157.0 115.1 117.2 7.7 13.2 80.7 15 28 A S + 0 0 0 4,-0.1 23,-0.1 21,-0.1 32,-0.1 -0.195 50.5 117.4-118.7 40.0 5.7 10.5 82.5 16 29 A G S > S- 0 0 28 4,-0.0 4,-2.4 3,-0.0 5,-0.3 0.321 89.4 -50.4 -80.0-143.2 3.6 12.6 84.8 17 30 A M H > S+ 0 0 66 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.954 141.0 37.1 -60.6 -52.0 -0.2 12.8 84.6 18 31 A I H > S+ 0 0 28 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.933 116.1 52.4 -69.6 -44.4 -0.5 13.4 80.8 19 32 A G H > S+ 0 0 0 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.920 113.6 44.2 -57.4 -45.8 2.5 11.2 79.9 20 33 A G H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.904 111.8 52.9 -66.7 -39.7 1.0 8.3 81.8 21 35 A T H X S+ 0 0 1 -4,-2.1 4,-1.8 -5,-0.3 -1,-0.2 0.861 107.2 51.5 -65.5 -34.1 -2.5 8.9 80.4 22 36 A M H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.847 106.9 54.2 -71.1 -33.1 -1.3 8.8 76.8 23 37 A G H X S+ 0 0 0 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.896 105.5 54.7 -64.3 -37.5 0.5 5.5 77.5 24 38 A Y H X S+ 0 0 0 -4,-1.8 4,-3.2 1,-0.2 -2,-0.2 0.922 106.6 49.6 -61.0 -46.3 -2.9 4.2 78.7 25 39 A L H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 6,-0.3 0.906 110.8 50.9 -60.8 -41.6 -4.6 5.2 75.5 26 40 A C H <>S+ 0 0 2 -4,-1.9 5,-2.0 2,-0.2 6,-0.6 0.895 114.6 42.5 -63.2 -41.5 -1.8 3.4 73.5 27 41 A A H ><5S+ 0 0 0 -4,-2.3 3,-0.6 3,-0.2 -2,-0.2 0.907 113.6 52.3 -71.8 -41.4 -2.2 0.3 75.6 28 42 A L H 3<5S+ 0 0 27 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.855 120.8 32.3 -61.7 -37.7 -6.0 0.4 75.5 29 43 A R T 3<5S- 0 0 107 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.324 102.9-124.6-102.5 4.7 -6.1 0.7 71.7 30 44 A E T < 5 + 0 0 22 -3,-0.6 -3,-0.2 -4,-0.5 -4,-0.1 0.900 61.1 147.8 49.3 44.3 -3.0 -1.3 70.9 31 45 A L < - 0 0 32 -5,-2.0 -23,-0.3 -6,-0.3 2,-0.3 0.843 59.3 -34.4 -77.4 -35.6 -1.8 1.7 69.1 32 46 A A - 0 0 1 -6,-0.6 -1,-0.2 -25,-0.1 -23,-0.2 -0.990 65.5 -76.5-175.7 166.2 2.0 1.3 69.7 33 47 A D E -a 9 0A 37 -25,-2.8 -23,-2.4 -2,-0.3 2,-0.4 -0.508 53.3-144.3 -72.2 150.1 4.8 0.2 72.0 34 49 A V E -ac 10 64A 1 29,-3.6 31,-2.9 -25,-0.2 2,-0.5 -0.955 17.8-165.6-126.6 139.6 5.3 2.8 74.7 35 50 A V E -ac 11 65A 11 -25,-1.6 -23,-2.7 -2,-0.4 2,-0.6 -0.985 11.0-155.1-120.2 128.8 8.4 4.2 76.4 36 51 A L E -ac 12 66A 0 29,-3.2 31,-2.5 -2,-0.5 2,-0.4 -0.935 17.7-179.9-106.3 118.9 7.9 6.2 79.6 37 52 A Y E +ac 13 67A 19 -25,-2.3 -23,-3.2 -2,-0.6 2,-0.3 -0.963 11.4 144.6-122.1 138.2 10.8 8.6 80.3 38 53 A D - 0 0 23 29,-0.5 -2,-0.0 -2,-0.4 -25,-0.0 -0.961 51.8-124.2-158.7 168.2 11.2 11.0 83.2 39 54 A V S S+ 0 0 109 -2,-0.3 2,-0.5 2,-0.1 -1,-0.1 0.648 90.0 90.8 -91.9 -19.4 13.8 12.4 85.5 40 55 A V S S- 0 0 75 1,-0.0 2,-0.2 2,-0.0 -2,-0.1 -0.660 80.4-132.6 -77.6 125.5 11.9 11.2 88.5 41 56 A K S S+ 0 0 134 -2,-0.5 2,-1.3 1,-0.2 -2,-0.1 -0.517 75.5 7.6 -82.7 146.5 13.2 7.7 89.3 42 57 A G S > S+ 0 0 12 -2,-0.2 4,-1.8 1,-0.1 3,-0.4 -0.324 105.3 85.6 86.6 -53.3 11.0 4.8 90.1 43 58 A M H > S+ 0 0 27 -2,-1.3 4,-2.2 1,-0.2 5,-0.2 0.866 87.5 51.4 -51.6 -46.5 7.7 6.4 89.2 44 59 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.903 109.3 52.1 -60.3 -38.0 7.9 5.6 85.4 45 60 A E H > S+ 0 0 67 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.870 108.0 51.2 -64.5 -38.3 8.6 2.0 86.2 46 61 A G H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.932 114.0 43.4 -64.8 -44.9 5.5 1.8 88.4 47 62 A K H X S+ 0 0 13 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.878 111.2 54.2 -68.3 -37.8 3.4 3.2 85.7 48 63 A A H X S+ 0 0 6 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.918 110.6 46.9 -63.6 -41.4 4.9 1.1 83.0 49 64 A L H X S+ 0 0 32 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.951 112.5 49.1 -62.3 -50.3 4.1 -2.1 85.0 50 65 A D H X S+ 0 0 2 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.905 114.2 46.3 -57.1 -42.9 0.6 -0.9 85.7 51 66 A L H X S+ 0 0 0 -4,-2.7 4,-1.2 2,-0.2 -1,-0.2 0.829 107.8 55.2 -71.6 -32.6 0.1 -0.1 82.0 52 67 A S H X S+ 0 0 16 -4,-2.2 4,-0.8 1,-0.2 3,-0.3 0.886 105.7 54.9 -66.0 -34.7 1.6 -3.5 80.9 53 68 A H H >X S+ 0 0 1 -4,-2.1 4,-1.8 1,-0.2 3,-0.7 0.876 99.2 61.1 -64.6 -38.1 -1.0 -5.1 83.2 54 69 A V H 3X S+ 0 0 0 -4,-1.3 4,-2.8 1,-0.2 -1,-0.2 0.876 92.5 65.7 -55.8 -39.8 -3.8 -3.2 81.3 55 70 A T H 3<>S+ 0 0 0 -4,-1.2 5,-2.7 -3,-0.3 -1,-0.2 0.890 104.8 44.5 -53.4 -39.7 -2.8 -5.0 78.1 56 71 A S H X<5S+ 0 0 0 -4,-0.8 3,-1.6 -3,-0.7 -1,-0.2 0.960 111.0 52.8 -68.8 -49.3 -3.9 -8.3 79.6 57 72 A V H 3<5S+ 0 0 5 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.873 120.7 33.1 -54.7 -39.5 -7.1 -6.9 81.0 58 73AA V T 3<5S- 0 0 32 -4,-2.8 -1,-0.3 2,-0.1 -2,-0.2 0.220 110.4-118.1-104.7 15.4 -8.1 -5.5 77.6 59 73BA D T < 5 + 0 0 41 -3,-1.6 2,-0.3 -5,-0.2 -3,-0.2 0.880 67.9 127.5 55.2 47.8 -6.6 -8.2 75.5 60 74 A T < - 0 0 13 -5,-2.7 2,-0.4 -6,-0.2 -1,-0.2 -0.780 48.9-140.0-123.1 170.3 -4.1 -6.1 73.5 61 75 A N + 0 0 7 -2,-0.3 2,-0.3 771,-0.1 771,-0.1 -0.819 41.2 128.2-141.3 102.3 -0.4 -6.6 73.0 62 76 A V - 0 0 3 -2,-0.4 2,-0.5 -10,-0.1 -29,-0.1 -0.953 54.7-111.5-141.0 154.4 2.0 -3.7 73.0 63 77 A S - 0 0 46 -2,-0.3 -29,-3.6 -8,-0.0 2,-0.5 -0.773 28.0-170.7 -91.8 128.5 5.2 -3.3 75.0 64 78 A V E +c 34 0A 13 -2,-0.5 2,-0.3 -31,-0.2 -29,-0.2 -0.974 17.2 164.6-120.9 116.1 5.2 -0.6 77.7 65 79 A R E -c 35 0A 142 -31,-2.9 -29,-3.2 -2,-0.5 2,-0.4 -0.942 34.7-130.6-134.5 155.1 8.6 0.2 79.3 66 80 A A E -c 36 0A 21 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.821 25.7-170.4 -98.3 139.5 10.2 2.8 81.4 67 81 A E E -c 37 0A 30 -31,-2.5 -29,-0.5 -2,-0.4 -32,-0.0 -0.999 15.8-167.2-132.2 136.5 13.6 4.1 80.2 68 83 A Y + 0 0 57 -2,-0.4 2,-0.3 -31,-0.1 -1,-0.1 0.559 68.4 69.4-102.4 -5.7 15.9 6.4 82.1 69 84 A S S > S- 0 0 59 1,-0.1 4,-2.0 -32,-0.0 5,-0.2 -0.823 77.8-130.7-108.7 150.0 18.4 7.4 79.4 70 85 A Y H > S+ 0 0 30 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 0.884 108.4 55.6 -63.8 -37.0 17.4 9.8 76.5 71 86AA E H > S+ 0 0 105 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.948 108.4 44.3 -62.3 -50.3 19.0 7.3 74.1 72 86BA A H 4 S+ 0 0 35 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.917 118.3 45.5 -61.5 -41.7 16.9 4.3 75.2 73 87 A A H < S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.920 121.0 35.5 -67.9 -44.9 13.7 6.4 75.2 74 88 A L H >< S+ 0 0 0 -4,-2.8 3,-2.0 -5,-0.2 -2,-0.2 0.784 85.2 104.2 -85.3 -31.2 14.2 8.2 71.9 75 89 A T T 3< S+ 0 0 69 -4,-2.5 46,-0.2 -5,-0.3 45,-0.1 -0.247 96.4 6.6 -56.0 136.6 15.9 5.7 69.5 76 90 A G T 3 S+ 0 0 56 44,-0.6 2,-0.6 1,-0.2 -1,-0.3 0.574 88.0 155.4 68.8 9.1 13.4 4.3 67.0 77 91 A A < - 0 0 6 -3,-2.0 -1,-0.2 1,-0.2 -67,-0.2 -0.590 29.6-169.2 -74.5 116.6 10.6 6.6 68.1 78 92 A D S S+ 0 0 40 -69,-1.9 47,-1.5 -2,-0.6 2,-0.3 0.825 81.9 13.2 -69.9 -31.9 8.0 7.1 65.3 79 93 A C E -bd 10 125A 0 -70,-1.5 -68,-2.4 45,-0.2 2,-0.5 -0.997 67.2-157.0-147.1 139.9 6.5 9.9 67.4 80 94 A V E -bd 11 126A 0 45,-2.3 47,-2.8 -2,-0.3 2,-0.6 -0.984 6.0-165.3-121.4 125.3 7.7 11.8 70.5 81 95 A I E -bd 12 127A 1 -70,-2.6 -68,-1.8 -2,-0.5 2,-0.6 -0.943 10.4-156.3-115.2 114.2 5.2 13.5 72.8 82 96 A V E +bd 13 128A 0 45,-1.8 47,-2.5 -2,-0.6 48,-1.5 -0.803 35.8 146.0 -98.9 116.5 6.8 15.9 75.2 83 97 A T + 0 0 23 -70,-2.2 -69,-0.2 -2,-0.6 48,-0.1 0.289 31.4 135.4-122.6 1.0 5.0 16.8 78.4 84 98 A A + 0 0 16 -71,-1.5 2,-0.2 -70,-0.1 -70,-0.1 -0.294 43.4 61.0 -56.5 130.1 8.1 17.2 80.5 85 99 A G S S- 0 0 41 45,-0.1 2,-0.2 24,-0.1 21,-0.1 -0.839 83.9 -50.4 143.3 179.6 8.0 20.3 82.7 86 100 A L - 0 0 64 -2,-0.2 45,-0.3 16,-0.2 3,-0.1 -0.528 25.9-163.4 -86.7 157.1 6.1 22.2 85.5 87 101 A T S S+ 0 0 63 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.643 76.5 15.3-109.0 -28.6 2.4 22.8 85.6 88 102 A K S S- 0 0 40 9,-0.1 -1,-0.4 13,-0.1 11,-0.0 -0.985 80.0-106.9-146.5 152.9 2.3 25.6 88.2 89 103AA V > - 0 0 33 -2,-0.3 3,-1.7 -3,-0.1 13,-0.1 -0.705 48.8-108.6 -81.4 128.0 4.8 27.9 89.8 90 103BA P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.249 98.4 13.3 -57.2 142.9 5.5 26.8 93.4 91 103CA G T 3 S+ 0 0 88 1,-0.2 -2,-0.0 -3,-0.0 0, 0.0 0.346 94.4 124.1 74.6 -7.4 4.0 29.0 96.1 92 103DA K < - 0 0 85 -3,-1.7 -1,-0.2 1,-0.1 2,-0.1 -0.707 66.9-110.8 -89.4 137.9 1.8 30.9 93.7 93 103EA P > - 0 0 62 0, 0.0 3,-2.4 0, 0.0 -4,-0.1 -0.357 19.0-123.6 -65.0 143.0 -2.0 31.0 94.4 94 105AA D G > S+ 0 0 49 1,-0.3 3,-1.6 2,-0.2 140,-0.1 0.796 112.7 64.8 -57.4 -28.7 -4.3 29.1 92.1 95 105BA S G 3 S+ 0 0 95 1,-0.3 -1,-0.3 139,-0.1 139,-0.0 0.692 104.6 46.8 -67.6 -17.7 -6.1 32.4 91.5 96 106 A E G < S+ 0 0 104 -3,-2.4 -1,-0.3 2,-0.0 -2,-0.2 0.124 79.5 144.1-109.7 18.5 -2.9 33.7 90.0 97 107 A W < + 0 0 41 -3,-1.6 2,-0.3 133,-0.1 133,-0.1 -0.405 19.4 169.1 -63.3 127.9 -2.2 30.6 87.7 98 108 A S > - 0 0 48 -2,-0.2 3,-1.0 1,-0.1 4,-0.4 -0.967 33.9-148.3-145.2 125.3 -0.7 31.7 84.4 99 109 A R G > S+ 0 0 17 -2,-0.3 3,-1.5 1,-0.3 4,-0.3 0.837 98.5 61.4 -62.3 -34.5 0.9 29.5 81.8 100 110 A N G > S+ 0 0 52 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.781 90.9 68.3 -65.1 -24.3 3.3 32.2 80.7 101 111 A D G < S+ 0 0 52 -3,-1.0 4,-0.3 1,-0.3 -1,-0.3 0.761 90.1 65.5 -65.1 -22.3 4.8 32.2 84.2 102 112 A L G X> S+ 0 0 2 -3,-1.5 4,-2.1 -4,-0.4 3,-1.2 0.688 75.1 94.7 -73.5 -17.2 6.1 28.7 83.4 103 113 A L H <> S+ 0 0 23 -3,-1.5 4,-2.0 -4,-0.3 -1,-0.2 0.841 83.8 44.4 -44.1 -52.8 8.4 30.0 80.7 104 114 A P H 34 S+ 0 0 96 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.773 116.8 47.8 -70.0 -20.5 11.6 30.3 82.8 105 115 A F H <4 S+ 0 0 88 -3,-1.2 4,-0.3 -4,-0.3 -2,-0.2 0.802 121.5 31.1 -87.2 -28.8 11.1 26.9 84.4 106 116 A N H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.1 5,-0.2 0.641 95.6 81.5-106.3 -16.7 10.3 24.9 81.2 107 117 A S H X S+ 0 0 32 -4,-2.0 4,-2.0 -5,-0.3 5,-0.1 0.908 96.0 44.1 -59.2 -44.5 12.3 26.5 78.4 108 118 A K H > S+ 0 0 163 -4,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.891 112.2 53.3 -69.0 -38.2 15.6 24.8 79.1 109 119 A I H > S+ 0 0 52 -4,-0.3 4,-2.3 1,-0.2 5,-0.2 0.953 110.2 47.5 -58.4 -50.2 14.0 21.4 79.6 110 120 A I H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.890 111.2 51.6 -59.5 -41.1 12.3 21.7 76.3 111 121 A R H X S+ 0 0 57 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.910 109.1 50.0 -64.1 -42.7 15.6 22.7 74.6 112 122 A E H X S+ 0 0 93 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.945 109.6 49.4 -60.4 -51.5 17.5 19.8 76.1 113 123 A I H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.895 109.7 53.9 -54.7 -41.6 15.0 17.2 75.0 114 124 A G H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.924 105.5 52.6 -59.7 -46.2 15.1 18.8 71.5 115 125 A Q H X S+ 0 0 85 -4,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.814 109.8 49.3 -59.1 -34.2 18.9 18.4 71.4 116 126 A N H X S+ 0 0 25 -4,-1.8 4,-3.0 2,-0.2 5,-0.2 0.846 108.3 52.4 -75.8 -33.1 18.5 14.7 72.2 117 127 A I H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.926 103.4 57.6 -66.4 -45.6 15.9 14.1 69.5 118 128 A K H < S+ 0 0 128 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.842 116.8 37.0 -51.9 -36.2 18.2 15.7 66.9 119 129 A K H < S+ 0 0 140 -4,-0.8 -2,-0.2 -5,-0.2 -1,-0.2 0.895 127.3 30.7 -84.7 -46.2 20.7 13.1 67.8 120 130 A Y H < S+ 0 0 45 -4,-3.0 -44,-0.6 1,-0.2 -3,-0.2 0.713 134.8 7.5 -93.1 -23.8 18.6 10.0 68.5 121 131 A C >< + 0 0 10 -4,-2.9 3,-1.8 -5,-0.2 -1,-0.2 -0.321 60.2 162.0-157.7 66.0 15.5 10.2 66.3 122 132AA P T 3 S+ 0 0 68 0, 0.0 -4,-0.1 0, 0.0 -5,-0.1 0.636 78.4 58.4 -63.5 -13.0 15.7 13.1 63.8 123 132BA K T 3 S+ 0 0 180 -6,-0.1 -5,-0.1 23,-0.1 2,-0.0 0.293 83.9 113.5 -99.9 9.0 13.0 11.5 61.6 124 133 A T S < S- 0 0 2 -3,-1.8 2,-0.6 -7,-0.2 -45,-0.2 -0.288 70.6-118.8 -78.9 163.5 10.4 11.4 64.4 125 134 A F E -d 79 0A 0 -47,-1.5 -45,-2.3 -48,-0.1 2,-0.5 -0.923 32.5-148.1-101.1 120.2 7.2 13.5 64.5 126 135 A I E -de 80 151A 0 24,-2.8 26,-2.2 -2,-0.6 2,-0.6 -0.798 16.9-175.0 -97.5 127.1 7.3 15.8 67.5 127 136 A I E -de 81 152A 0 -47,-2.8 -45,-1.8 -2,-0.5 2,-0.3 -0.946 12.8-157.7-118.5 108.9 4.2 16.7 69.4 128 137 A V E +de 82 153A 0 24,-2.7 26,-3.2 -2,-0.6 139,-0.2 -0.682 24.5 162.5 -88.7 140.9 4.8 19.3 72.2 129 138 A V + 0 0 14 -47,-2.5 -46,-0.2 -2,-0.3 4,-0.2 0.582 39.2 112.0-122.9 -35.0 2.4 19.6 75.1 130 139 A T S S- 0 0 6 -48,-1.5 6,-0.2 2,-0.1 7,-0.1 -0.107 70.4 -82.1 -46.8 132.7 4.5 21.5 77.7 131 140 A N S S+ 0 0 32 -45,-0.3 -45,-0.2 1,-0.2 -1,-0.1 -0.514 112.1 46.5 -86.7 156.1 3.3 25.1 78.5 132 141 A P S > S- 0 0 7 0, 0.0 4,-2.1 0, 0.0 3,-0.4 0.367 85.8-166.2 -77.4 120.5 3.5 27.8 77.5 133 142 A L H > S+ 0 0 3 53,-0.2 4,-2.4 1,-0.2 5,-0.2 0.841 71.9 44.4 -41.7 -65.8 2.7 25.8 74.4 134 143 A D H > S+ 0 0 8 1,-0.2 4,-1.3 2,-0.2 146,-0.3 0.856 116.5 47.8 -59.2 -34.4 3.4 28.0 71.3 135 144 A C H > S+ 0 0 3 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.893 111.5 50.6 -73.5 -38.1 6.7 29.3 72.7 136 145 A M H X S+ 0 0 0 -4,-2.1 4,-3.2 -6,-0.2 5,-0.2 0.865 103.7 58.0 -68.0 -35.0 7.8 25.8 73.6 137 146 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.928 108.2 48.0 -60.0 -42.2 7.0 24.4 70.1 138 147 A K H X S+ 0 0 21 -4,-1.3 4,-2.3 2,-0.2 5,-0.2 0.920 111.7 48.6 -64.3 -44.8 9.4 27.0 68.7 139 148 A V H X S+ 0 0 9 -4,-1.9 4,-2.9 1,-0.2 5,-0.3 0.951 112.9 48.8 -60.1 -46.3 12.1 26.1 71.2 140 149 A M H X S+ 0 0 0 -4,-3.2 4,-3.4 1,-0.2 5,-0.3 0.920 110.0 52.1 -58.5 -44.7 11.7 22.4 70.4 141 150 A C H X S+ 0 0 18 -4,-2.7 4,-1.9 -5,-0.2 5,-0.2 0.900 113.5 42.8 -58.7 -45.3 11.8 23.2 66.7 142 151 A E H < S+ 0 0 102 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.922 118.5 43.9 -69.5 -44.8 15.1 25.1 67.0 143 152 A A H < S+ 0 0 11 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.919 118.6 42.9 -67.6 -43.0 16.7 22.6 69.4 144 153 A S H < S- 0 0 1 -4,-3.4 -2,-0.2 -5,-0.3 -1,-0.2 0.805 86.9-150.7 -75.7 -31.6 15.6 19.5 67.5 145 154 A G < + 0 0 53 -4,-1.9 -3,-0.1 -5,-0.3 -4,-0.1 0.628 40.6 148.1 71.7 13.2 16.3 20.7 64.0 146 155 A V - 0 0 12 -5,-0.2 -1,-0.2 1,-0.1 -23,-0.1 -0.310 61.5 -79.5 -76.8 163.9 13.6 18.6 62.4 147 156 A P > - 0 0 72 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.354 44.2-116.8 -61.0 146.8 11.7 19.7 59.3 148 157 A T G > S+ 0 0 55 1,-0.3 3,-0.7 2,-0.2 121,-0.5 0.684 115.5 57.7 -59.9 -20.2 9.0 22.3 60.2 149 158 A N G 3 S+ 0 0 30 1,-0.2 143,-2.8 119,-0.1 -1,-0.3 0.609 97.5 64.7 -84.3 -10.6 6.3 19.9 59.0 150 159 A M G < S+ 0 0 8 -3,-2.3 -24,-2.8 141,-0.2 2,-0.3 0.199 99.1 57.8 -97.9 17.6 7.6 17.3 61.4 151 160 A I E < +e 126 0A 0 -3,-0.7 118,-0.4 -26,-0.2 2,-0.3 -0.997 54.0 148.2-148.4 141.4 6.7 19.2 64.6 152 161 A C E -e 127 0A 0 -26,-2.2 -24,-2.7 -2,-0.3 2,-0.4 -0.938 35.3-115.8-157.4 173.7 3.7 20.8 66.1 153 162 A G E -eF 128 267A 0 114,-1.7 114,-2.7 -2,-0.3 2,-0.5 -0.949 20.7-129.3-122.6 142.4 2.1 21.5 69.5 154 163 A M + 0 0 8 -26,-3.2 112,-0.1 -2,-0.4 95,-0.1 -0.799 67.5 93.5 -90.4 127.5 -1.1 20.2 71.0 155 164 A A >> + 0 0 2 -2,-0.5 4,-2.6 110,-0.4 3,-0.8 0.025 67.8 60.4-169.4 -62.8 -3.5 22.8 72.3 156 165 A C H 3> S+ 0 0 2 -3,-0.3 4,-2.6 1,-0.3 26,-0.4 0.727 101.4 58.6 -59.9 -20.8 -6.2 24.0 70.0 157 166 A M H 3> S+ 0 0 9 108,-0.4 4,-1.7 2,-0.2 -1,-0.3 0.900 110.7 44.4 -74.3 -35.7 -7.7 20.6 69.6 158 167 A L H <> S+ 0 0 7 -3,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.947 116.3 45.0 -67.6 -50.4 -8.1 20.6 73.4 159 168 A D H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.920 115.2 48.3 -61.4 -41.1 -9.5 24.2 73.4 160 169 A S H X S+ 0 0 5 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.846 108.2 55.8 -68.5 -31.0 -11.7 23.4 70.5 161 170 A G H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.859 108.6 45.6 -68.0 -37.9 -12.9 20.2 72.2 162 171 A R H X S+ 0 0 4 -4,-2.0 4,-2.1 2,-0.2 5,-0.2 0.945 112.9 51.9 -66.7 -47.2 -14.0 22.2 75.3 163 172 A F H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.908 111.1 47.9 -53.5 -46.2 -15.6 24.7 73.0 164 173 A R H X S+ 0 0 15 -4,-2.6 4,-3.0 16,-0.2 -1,-0.2 0.873 107.7 54.2 -66.3 -39.8 -17.5 21.8 71.2 165 174 A R H X S+ 0 0 8 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.918 109.9 46.8 -61.3 -44.7 -18.7 20.2 74.4 166 175 A Y H X S+ 0 0 19 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.897 115.5 45.2 -65.3 -41.9 -20.3 23.4 75.7 167 176 A V H X S+ 0 0 2 -4,-1.8 4,-2.7 -5,-0.2 5,-0.3 0.934 111.4 53.1 -66.2 -46.4 -22.0 24.1 72.3 168 177 A A H X>S+ 0 0 1 -4,-3.0 5,-1.8 1,-0.2 4,-1.7 0.896 109.7 49.2 -56.2 -43.1 -23.1 20.4 72.1 169 178 A D H <5S+ 0 0 68 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.912 110.8 49.8 -64.3 -41.3 -24.7 20.7 75.5 170 179 A A H <5S+ 0 0 28 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.907 119.4 37.1 -64.6 -40.1 -26.5 23.9 74.5 171 180 A L H <5S- 0 0 5 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.620 104.6-127.9 -87.2 -14.7 -27.8 22.4 71.3 172 181 A S T <5 + 0 0 61 -4,-1.7 2,-0.3 -5,-0.3 -3,-0.2 0.964 67.9 117.8 66.1 49.8 -28.4 18.9 72.8 173 182 A V S - 0 0 1 1072,-2.3 3,-1.9 -2,-0.3 1074,-0.1 -0.474 32.3-129.4 -72.1 141.5 -23.4 15.0 70.0 175 184 A P G > S+ 0 0 0 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.745 106.2 75.1 -61.3 -21.4 -20.0 16.9 70.1 176 185 A R G 3 S+ 0 0 7 1,-0.3 24,-0.1 542,-0.1 1071,-0.1 0.841 98.0 45.7 -58.0 -32.7 -19.1 14.7 67.1 177 186 A D G < S+ 0 0 2 -3,-1.9 23,-1.7 22,-0.1 2,-0.6 0.230 93.8 89.9-100.4 16.5 -21.5 17.0 65.1 178 187 A V E < -J 199 0B 1 -3,-1.7 2,-0.8 21,-0.2 21,-0.2 -0.945 55.5-165.7-111.5 121.2 -20.3 20.3 66.4 179 188 A Q E +J 198 0B 2 19,-2.8 19,-2.1 -2,-0.6 2,-0.4 -0.904 25.5 153.6-107.2 105.3 -17.4 21.9 64.5 180 189 A A - 0 0 1 -2,-0.8 2,-0.4 17,-0.2 -16,-0.2 -0.998 21.6-163.6-130.7 133.3 -16.1 24.7 66.8 181 190 A T - 0 0 4 -2,-0.4 12,-2.5 12,-0.3 2,-0.4 -0.934 15.3-162.1-126.5 144.9 -12.5 25.9 66.5 182 191 A V E +L 192 0C 0 -26,-0.4 2,-0.3 -2,-0.4 -22,-0.2 -0.977 18.8 178.1-119.0 131.7 -10.1 28.0 68.6 183 192 A I E +L 191 0C 0 8,-1.6 8,-3.0 -2,-0.4 2,-0.3 -0.783 39.3 51.4-124.7 173.0 -7.0 29.5 66.9 184 193 A G B S-G 282 0A 0 98,-2.5 98,-1.8 -2,-0.3 2,-0.3 -0.697 98.2 -18.8 99.5-154.9 -4.2 31.7 68.2 185 194 A T - 0 0 7 4,-0.3 2,-1.8 -2,-0.3 -2,-0.1 -0.671 66.8-107.5 -94.0 149.5 -2.1 31.0 71.3 186 195 A H S S+ 0 0 23 -2,-0.3 2,-0.3 4,-0.1 -53,-0.2 -0.535 89.2 65.1 -73.4 86.2 -3.0 28.6 74.0 187 196 A G S > S- 0 0 12 -2,-1.8 3,-2.2 -55,-0.1 124,-0.0 -0.925 108.2 -47.8-175.7-165.0 -3.8 31.2 76.7 188 197 A D T 3 S+ 0 0 128 1,-0.3 38,-0.1 -2,-0.3 -2,-0.1 0.697 130.2 57.7 -61.6 -19.5 -6.2 34.1 77.6 189 198 A C T 3 S+ 0 0 42 121,-0.1 122,-0.3 122,-0.1 -1,-0.3 0.296 77.6 128.1 -94.2 10.8 -5.7 35.5 74.1 190 199 A M < - 0 0 3 -3,-2.2 -6,-0.2 -6,-0.2 -4,-0.1 -0.287 57.8-128.9 -63.3 153.0 -6.9 32.3 72.4 191 200 A V E -L 183 0C 1 -8,-3.0 -8,-1.6 117,-0.1 2,-0.8 -0.803 14.2-162.4-115.2 95.7 -9.6 33.0 69.8 192 201 A P E -L 182 0C 10 0, 0.0 2,-2.3 0, 0.0 -10,-0.2 -0.631 21.4-141.1 -74.1 110.8 -12.9 30.9 70.0 193 202 A L >> + 0 0 2 -12,-2.5 3,-1.5 -2,-0.8 4,-0.5 -0.435 31.3 169.4 -75.0 72.8 -14.3 31.5 66.5 194 203 A V G >4 S+ 0 0 33 -2,-2.3 3,-1.3 1,-0.3 -1,-0.2 0.865 73.2 59.1 -51.0 -41.2 -18.0 31.8 67.5 195 204 A R G 34 S+ 0 0 103 1,-0.3 -1,-0.3 -3,-0.2 10,-0.2 0.750 104.4 50.9 -63.6 -24.5 -18.9 33.0 64.0 196 205 A Y G <4 S+ 0 0 25 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.503 78.3 127.4 -93.0 -4.7 -17.6 29.8 62.4 197 206 A I << + 0 0 1 -3,-1.3 7,-2.5 -4,-0.5 2,-0.3 -0.280 35.5 179.2 -55.9 131.6 -19.4 27.4 64.6 198 207 A T E -JK 179 203B 9 -19,-2.1 -19,-2.8 5,-0.2 2,-0.6 -0.942 30.7-141.4-134.8 156.5 -21.4 24.8 62.6 199 208 A V E > S-JK 178 202B 0 3,-2.8 3,-2.3 -2,-0.3 -21,-0.2 -0.957 94.4 -29.1-117.9 103.2 -23.6 21.9 63.5 200 209AA N T 3 S- 0 0 13 -23,-1.7 -1,-0.1 -2,-0.6 -22,-0.1 0.888 129.4 -45.7 50.2 44.7 -22.7 19.2 60.8 201 209BA G T 3 S+ 0 0 3 1,-0.3 -1,-0.3 -24,-0.1 965,-0.1 0.173 112.8 123.5 88.9 -17.7 -21.9 22.1 58.5 202 209CA Y E < -K 199 0B 0 -3,-2.3 -3,-2.8 1,-0.1 -1,-0.3 -0.662 68.9-111.0 -80.4 125.8 -25.0 24.1 59.3 203 209DA P E >> -K 198 0B 41 0, 0.0 3,-1.5 0, 0.0 4,-0.6 -0.266 12.1-131.3 -61.0 135.8 -24.1 27.7 60.6 204 210AA I H >> S+ 0 0 2 -7,-2.5 4,-1.4 1,-0.3 3,-1.1 0.782 99.6 76.7 -56.4 -29.1 -24.8 28.5 64.3 205 210BA Q H 3> S+ 0 0 83 -8,-0.3 4,-2.6 1,-0.3 -1,-0.3 0.835 88.8 56.3 -51.6 -39.0 -26.6 31.7 63.2 206 211 A K H <> S+ 0 0 43 -3,-1.5 4,-2.0 1,-0.2 -1,-0.3 0.831 104.6 52.1 -65.8 -32.1 -29.6 29.8 62.1 207 212 A F H <<>S+ 0 0 11 -3,-1.1 5,-2.8 -4,-0.6 6,-1.2 0.802 109.2 50.8 -74.1 -27.1 -30.0 28.3 65.6 208 213 A I H ><5S+ 0 0 47 -4,-1.4 3,-2.2 3,-0.2 -2,-0.2 0.970 111.8 46.0 -71.1 -52.8 -29.8 31.8 67.1 209 214 A K H 3<5S+ 0 0 176 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.848 110.5 53.8 -58.8 -35.3 -32.5 33.0 64.7 210 215 A D T 3<5S- 0 0 90 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.333 116.9-115.0 -82.0 8.2 -34.6 30.0 65.5 211 216 A G T < 5S+ 0 0 63 -3,-2.2 -3,-0.2 2,-0.2 -2,-0.1 0.728 82.7 119.5 68.4 24.8 -34.4 30.7 69.2 212 218 A V S - 0 0 79 -2,-0.3 4,-1.8 -3,-0.1 5,-0.2 -0.797 25.0-114.5-120.1 164.8 -28.8 33.3 72.2 215 221 A E H > S+ 0 0 98 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.904 118.7 49.3 -62.2 -42.9 -25.9 35.6 71.4 216 222 A K H > S+ 0 0 119 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.919 106.7 56.3 -62.7 -44.6 -25.1 36.0 75.1 217 223 A Q H > S+ 0 0 68 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.904 109.2 45.0 -55.3 -46.2 -25.1 32.2 75.5 218 225 A L H X S+ 0 0 1 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.861 111.0 54.8 -67.6 -36.0 -22.5 31.7 72.8 219 226 A E H X S+ 0 0 98 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.905 107.8 48.5 -63.8 -41.3 -20.5 34.5 74.2 220 227 A E H X S+ 0 0 99 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.842 109.9 54.0 -67.0 -31.6 -20.4 32.9 77.6 221 228 A I H X S+ 0 0 16 -4,-1.6 4,-2.0 -5,-0.2 -2,-0.2 0.926 108.4 47.2 -68.8 -43.2 -19.4 29.7 75.9 222 229 A A H X S+ 0 0 9 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.949 115.4 47.0 -61.7 -47.2 -16.4 31.3 74.2 223 230 A E H X S+ 0 0 94 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.932 110.2 51.7 -59.1 -47.3 -15.5 32.9 77.6 224 231 A H H X S+ 0 0 53 -4,-3.0 4,-0.8 1,-0.2 -1,-0.2 0.848 108.3 54.6 -58.7 -33.8 -15.9 29.6 79.4 225 232 A T H >< S+ 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