==== 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 10-JUL-03 1PZG . COMPND 2 MOLECULE: LACTATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TOXOPLASMA GONDII; . AUTHOR K.L.KAVANAGH,R.A.ELLING,D.K.WILSON . 1307 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44061.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 980 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 97 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 121 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 . 100 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 112 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 492 37.6 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 4 4 0 8 4 0 4 0 0 0 4 0 4 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 7 9 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 12 0 4 0 0 0 0 3 1 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 4 0 0 0 0 0 0 4 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 0 101 0, 0.0 2,-0.2 0, 0.0 619,-0.1 0.000 360.0 360.0 360.0 178.5 12.5 -15.4 61.5 2 15 A A - 0 0 79 1,-0.1 2,-0.2 617,-0.1 0, 0.0 -0.389 360.0-115.4 -65.5 131.4 13.3 -11.9 60.2 3 16 A L + 0 0 71 1,-0.2 616,-0.3 -2,-0.2 3,-0.1 -0.500 39.5 167.4 -70.5 131.2 11.0 -9.1 61.4 4 17 A V + 0 0 68 614,-2.6 2,-0.6 1,-0.3 615,-0.2 0.721 68.1 42.1-112.1 -41.5 9.0 -7.6 58.5 5 18 A Q S S- 0 0 14 613,-1.8 2,-0.4 580,-0.2 -1,-0.3 -0.933 73.3-167.9-113.9 106.7 6.3 -5.5 60.2 6 19 A R - 0 0 183 -2,-0.6 582,-0.1 -3,-0.1 3,-0.1 -0.771 25.3-113.5 -95.1 136.4 7.6 -3.6 63.2 7 20 A R - 0 0 31 -2,-0.4 25,-0.1 1,-0.1 580,-0.1 -0.289 36.9-100.9 -62.5 154.4 5.2 -2.0 65.6 8 21 A K - 0 0 37 23,-0.3 25,-3.0 69,-0.1 2,-0.4 -0.373 36.2-144.3 -70.3 157.4 5.2 1.8 65.8 9 22 A K E -a 33 0A 37 23,-0.2 69,-2.1 67,-0.2 70,-1.4 -0.994 13.7-170.6-129.7 129.0 7.1 3.2 68.8 10 23 A V E -ab 34 79A 1 23,-2.7 25,-1.7 -2,-0.4 2,-0.6 -0.984 11.1-150.9-121.5 126.8 6.0 6.4 70.6 11 24 A A E -ab 35 80A 0 68,-2.3 70,-2.6 -2,-0.5 2,-0.9 -0.860 1.2-154.7-100.7 124.1 8.3 7.9 73.2 12 25 A M E -ab 36 81A 0 23,-3.0 25,-2.3 -2,-0.6 2,-1.1 -0.844 7.2-165.2 -95.8 103.9 6.7 9.8 76.1 13 26 A I E S+ab 37 82A 1 68,-1.9 70,-2.4 -2,-0.9 71,-1.5 -0.797 75.7 34.2 -93.1 101.4 9.4 12.3 77.2 14 27 A G - 0 0 3 23,-2.7 24,-0.2 -2,-1.1 23,-0.1 0.134 69.6-158.0 117.0 121.0 7.9 13.2 80.6 15 28 A S + 0 0 0 4,-0.1 23,-0.1 21,-0.1 32,-0.1 -0.061 52.7 111.7-122.6 31.6 6.0 10.5 82.5 16 29 A G S > S- 0 0 28 4,-0.1 4,-2.7 3,-0.0 5,-0.3 0.272 91.7 -47.9 -80.2-148.0 3.8 12.6 84.7 17 30 A M H > S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.931 140.4 37.4 -58.4 -50.9 0.0 12.8 84.4 18 31 A I H > S+ 0 0 29 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.937 115.9 52.6 -69.8 -42.3 -0.1 13.4 80.7 19 32 A G H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.919 113.1 43.6 -58.4 -46.1 2.7 11.1 79.8 20 33 A G H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.895 112.3 53.2 -66.9 -38.9 1.2 8.2 81.7 21 35 A T H X S+ 0 0 1 -4,-2.0 4,-2.0 -5,-0.3 -2,-0.2 0.874 109.0 49.1 -64.8 -37.3 -2.3 8.9 80.4 22 36 A M H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.882 108.2 53.9 -69.3 -36.9 -1.0 8.8 76.8 23 37 A G H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.904 106.7 53.9 -60.3 -39.2 0.8 5.6 77.5 24 38 A Y H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.935 106.2 50.2 -61.5 -46.8 -2.6 4.2 78.7 25 39 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 6,-0.3 0.900 110.0 51.9 -60.0 -39.8 -4.3 5.2 75.4 26 40 A C H X>S+ 0 0 1 -4,-2.1 5,-1.9 1,-0.2 4,-0.8 0.921 113.2 43.2 -63.4 -42.5 -1.6 3.5 73.4 27 41 A A H <5S+ 0 0 0 -4,-2.2 3,-0.4 2,-0.2 -2,-0.2 0.904 113.3 51.8 -69.5 -39.6 -1.9 0.2 75.4 28 42 A L H <5S+ 0 0 26 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.841 120.2 34.5 -64.6 -33.2 -5.8 0.3 75.3 29 43 A R H <5S- 0 0 108 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.406 101.5-125.5-103.1 -1.0 -5.8 0.8 71.6 30 44 A E T <5 + 0 0 25 -4,-0.8 -3,-0.2 -3,-0.4 -4,-0.1 0.880 62.2 145.6 53.6 41.1 -2.7 -1.3 70.6 31 45 A L < - 0 0 31 -5,-1.9 -23,-0.3 -6,-0.3 2,-0.3 0.877 60.2 -32.0 -77.2 -37.0 -1.5 1.8 68.9 32 46 A A - 0 0 1 -6,-0.5 -1,-0.3 -25,-0.1 -23,-0.2 -0.984 66.0 -81.6-172.8 161.5 2.2 1.4 69.5 33 47 A D E -a 9 0A 39 -25,-3.0 -23,-2.7 -2,-0.3 2,-0.4 -0.534 52.9-144.2 -70.4 148.6 5.0 0.2 71.8 34 49 A V E -ac 10 64A 2 29,-3.0 31,-2.2 -25,-0.2 2,-0.4 -0.944 18.1-165.8-124.2 139.1 5.5 2.9 74.5 35 50 A V E -ac 11 65A 11 -25,-1.7 -23,-3.0 -2,-0.4 2,-0.5 -0.984 10.6-155.4-120.5 133.9 8.6 4.1 76.3 36 51 A L E +ac 12 66A 0 29,-2.6 31,-2.4 -2,-0.4 2,-0.4 -0.961 16.7 178.8-108.8 123.2 8.2 6.2 79.4 37 52 A Y E +ac 13 67A 19 -25,-2.3 -23,-2.7 -2,-0.5 2,-0.3 -0.968 9.6 149.9-125.0 139.5 11.1 8.5 80.2 38 53 A D - 0 0 26 29,-0.5 -2,-0.0 -2,-0.4 -25,-0.0 -0.973 50.8-123.8-158.2 162.4 11.4 11.0 83.1 39 54 A V S S+ 0 0 120 -2,-0.3 2,-0.5 2,-0.1 -1,-0.1 0.641 91.5 91.1 -83.8 -16.2 14.1 12.5 85.3 40 55 A V S S- 0 0 74 2,-0.0 2,-0.2 -3,-0.0 -2,-0.1 -0.709 79.4-134.6 -81.1 125.1 12.3 11.1 88.3 41 56 A K S S+ 0 0 184 -2,-0.5 2,-1.0 1,-0.2 -2,-0.1 -0.546 75.9 9.6 -82.8 142.0 13.6 7.7 89.1 42 57 A G S >> S+ 0 0 15 -2,-0.2 4,-1.8 1,-0.1 3,-0.7 -0.400 104.4 83.1 93.9 -57.9 11.3 4.8 89.9 43 58 A M H 3> S+ 0 0 30 -2,-1.0 4,-2.5 1,-0.3 5,-0.2 0.873 89.6 51.3 -52.4 -46.7 7.9 6.3 89.0 44 59 A P H 3> S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 -1,-0.3 0.873 109.1 53.1 -61.7 -31.9 8.1 5.6 85.2 45 60 A E H <> S+ 0 0 53 -3,-0.7 4,-1.9 2,-0.2 -2,-0.2 0.884 108.6 49.4 -69.7 -35.1 9.0 2.0 86.0 46 61 A G H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.930 114.1 44.8 -67.9 -45.8 5.9 1.7 88.2 47 62 A K H X S+ 0 0 13 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.879 110.7 54.0 -65.9 -39.1 3.7 3.2 85.5 48 63 A A H X S+ 0 0 2 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.904 109.8 47.8 -63.4 -38.1 5.2 1.1 82.9 49 64 A L H X S+ 0 0 18 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.952 112.4 48.8 -63.8 -49.2 4.5 -2.1 84.9 50 65 A D H X S+ 0 0 2 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.946 113.8 46.9 -55.5 -49.1 0.9 -0.9 85.5 51 66 A L H X S+ 0 0 0 -4,-2.9 4,-1.3 1,-0.2 -1,-0.2 0.847 107.6 55.6 -64.5 -35.1 0.4 -0.2 81.8 52 67 A S H X S+ 0 0 15 -4,-2.2 4,-0.8 1,-0.2 3,-0.3 0.899 106.2 52.8 -64.6 -35.7 1.9 -3.5 80.8 53 68 A H H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 3,-0.5 0.839 100.2 62.8 -66.6 -33.1 -0.7 -5.2 83.0 54 69 A V H X S+ 0 0 0 -4,-1.4 4,-2.6 1,-0.2 -1,-0.2 0.894 92.2 64.3 -58.6 -39.9 -3.4 -3.2 81.1 55 70 A T H <>S+ 0 0 0 -4,-1.3 5,-2.6 -3,-0.3 4,-0.3 0.886 104.9 45.2 -56.2 -37.6 -2.5 -5.0 77.9 56 71 A S H ><5S+ 0 0 0 -4,-0.8 3,-1.4 -3,-0.5 -1,-0.2 0.959 110.8 52.8 -68.7 -48.4 -3.6 -8.3 79.3 57 72 A V H 3<5S+ 0 0 1 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.885 119.4 34.3 -54.9 -40.4 -6.8 -7.0 80.8 58 73AA V T 3<5S- 0 0 30 -4,-2.6 -1,-0.3 2,-0.1 -2,-0.2 0.245 111.4-116.2-101.3 13.1 -7.8 -5.5 77.5 59 73BA D T < 5 + 0 0 39 -3,-1.4 2,-0.3 -4,-0.3 -3,-0.2 0.862 68.9 127.3 59.4 44.5 -6.4 -8.2 75.3 60 74 A T < - 0 0 12 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.2 -0.775 49.6-139.4-121.2 169.6 -3.8 -6.1 73.4 61 75 A N + 0 0 7 -2,-0.3 2,-0.3 770,-0.1 770,-0.1 -0.786 42.6 127.2-137.1 96.0 -0.1 -6.6 72.8 62 76 A V - 0 0 3 -2,-0.4 2,-0.4 -10,-0.1 -29,-0.1 -0.940 54.5-114.2-134.2 158.2 2.3 -3.7 72.9 63 77 A S - 0 0 34 -2,-0.3 -29,-3.0 -8,-0.0 2,-0.5 -0.809 26.0-169.7 -93.5 128.4 5.5 -3.3 75.0 64 78 A V E +c 34 0A 13 -2,-0.4 2,-0.3 -31,-0.2 -29,-0.2 -0.988 18.3 165.0-120.5 120.9 5.4 -0.6 77.6 65 79 A R E -c 35 0A 154 -31,-2.2 -29,-2.6 -2,-0.5 2,-0.3 -0.977 34.3-132.1-137.5 149.8 8.8 0.1 79.2 66 80 A A E -c 36 0A 10 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.774 24.7-172.2 -95.8 143.3 10.5 2.7 81.3 67 81 A E E -c 37 0A 52 -31,-2.4 -29,-0.5 -2,-0.3 -32,-0.0 -0.998 15.1-164.6-133.2 137.5 13.9 4.0 80.0 68 83 A Y + 0 0 95 -2,-0.4 2,-0.3 -31,-0.1 -1,-0.1 0.649 68.3 69.8-102.2 -7.0 16.2 6.3 82.0 69 84 A S S > S- 0 0 62 1,-0.1 4,-2.1 -32,-0.0 5,-0.2 -0.805 77.2-130.7-106.8 149.0 18.5 7.4 79.3 70 85 A Y H > S+ 0 0 29 -2,-0.3 4,-3.0 1,-0.2 5,-0.3 0.904 108.1 55.3 -60.4 -41.9 17.7 9.7 76.4 71 86AA E H > S+ 0 0 107 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.954 110.1 42.9 -60.5 -47.4 19.3 7.3 73.9 72 86BA A H 4 S+ 0 0 36 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.874 118.0 47.1 -68.1 -32.9 17.2 4.3 75.0 73 87 A A H < S+ 0 0 0 -4,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.919 120.9 33.8 -73.8 -40.9 14.0 6.3 75.1 74 88 A L H >< S+ 0 0 0 -4,-3.0 3,-2.2 -5,-0.2 -2,-0.2 0.773 84.6 106.9 -90.3 -28.1 14.4 8.1 71.8 75 89 A T T 3< S+ 0 0 66 -4,-2.3 46,-0.2 -5,-0.3 45,-0.1 -0.277 95.8 5.5 -56.4 133.1 16.1 5.6 69.5 76 90 A G T 3 S+ 0 0 56 44,-0.6 2,-0.4 1,-0.2 -1,-0.3 0.535 88.1 155.3 73.0 6.2 13.7 4.3 66.9 77 91 A A < - 0 0 6 -3,-2.2 -1,-0.2 1,-0.2 -67,-0.2 -0.530 30.2-168.0 -73.3 121.4 10.8 6.5 68.0 78 92 A D S S+ 0 0 40 -69,-2.1 47,-1.3 -2,-0.4 2,-0.3 0.820 81.9 12.5 -72.0 -32.1 8.3 7.1 65.2 79 93 A C E -bd 10 125A 0 -70,-1.4 -68,-2.3 45,-0.2 2,-0.4 -0.992 67.0-157.5-147.3 140.2 6.8 9.9 67.3 80 94 A V E -bd 11 126A 0 45,-2.3 47,-2.9 -2,-0.3 2,-0.6 -0.993 6.1-164.3-122.0 123.1 8.0 11.7 70.4 81 95 A I E -bd 12 127A 1 -70,-2.6 -68,-1.9 -2,-0.4 2,-0.6 -0.949 11.6-154.4-112.5 118.3 5.4 13.4 72.7 82 96 A V E +bd 13 128A 0 45,-2.4 47,-2.8 -2,-0.6 48,-1.6 -0.827 36.5 145.7-103.7 115.1 7.0 15.9 75.1 83 97 A T + 0 0 24 -70,-2.4 -69,-0.2 -2,-0.6 48,-0.2 0.284 30.5 135.7-121.4 1.5 5.3 16.8 78.4 84 98 A A + 0 0 18 -71,-1.5 2,-0.2 -70,-0.1 45,-0.1 -0.296 43.7 57.2 -57.5 133.2 8.5 17.2 80.5 85 99 A G S S- 0 0 39 45,-0.1 2,-0.2 24,-0.1 21,-0.1 -0.793 84.9 -45.0 138.5 179.2 8.3 20.3 82.7 86 100 A L - 0 0 70 -2,-0.2 45,-0.3 16,-0.2 3,-0.1 -0.505 25.9-165.6 -84.1 154.8 6.5 22.2 85.4 87 101 A T S S+ 0 0 65 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.658 77.0 16.8-107.2 -27.4 2.7 22.7 85.5 88 102 A K S S- 0 0 38 9,-0.1 -1,-0.3 13,-0.1 11,-0.1 -0.983 82.1-105.2-145.9 151.6 2.6 25.5 88.2 89 103AA V > - 0 0 34 -2,-0.3 3,-2.0 9,-0.1 13,-0.1 -0.702 50.5-105.8 -81.3 123.9 5.1 27.9 89.8 90 103BA P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.142 99.4 9.0 -49.3 136.0 6.0 26.6 93.3 91 103CA G T 3 S+ 0 0 92 1,-0.2 -2,-0.0 -3,-0.0 0, 0.0 0.463 95.9 126.9 72.0 1.4 4.4 28.6 96.1 92 103DA K < - 0 0 79 -3,-2.0 -1,-0.2 1,-0.1 5,-0.1 -0.752 65.5-107.4 -95.0 139.1 2.2 30.7 93.8 93 103EA P > - 0 0 65 0, 0.0 3,-1.8 0, 0.0 -4,-0.1 -0.298 19.2-126.3 -62.0 143.2 -1.6 30.9 94.5 94 105AA D G > S+ 0 0 46 1,-0.3 3,-1.4 2,-0.2 140,-0.1 0.780 109.8 67.0 -59.3 -27.0 -3.9 29.0 92.1 95 105BA S G 3 S+ 0 0 91 1,-0.3 -1,-0.3 139,-0.1 139,-0.0 0.748 104.4 43.1 -65.6 -24.3 -5.7 32.2 91.6 96 106 A E G < S+ 0 0 104 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.107 81.3 145.5-107.9 18.1 -2.7 33.6 89.9 97 107 A W < + 0 0 40 -3,-1.4 2,-0.3 133,-0.1 -9,-0.1 -0.358 19.5 171.3 -61.3 133.5 -1.8 30.6 87.8 98 108 A S > - 0 0 44 1,-0.1 3,-0.6 -2,-0.1 4,-0.4 -0.982 35.0-146.9-147.0 130.2 -0.4 31.5 84.4 99 109 A R G > S+ 0 0 15 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 0.884 100.1 61.2 -66.1 -35.3 1.1 29.3 81.7 100 110 A N G > S+ 0 0 56 1,-0.3 3,-1.7 2,-0.2 -1,-0.2 0.798 91.3 67.4 -61.5 -28.6 3.6 32.1 80.7 101 111 A D G < S+ 0 0 51 -3,-0.6 -1,-0.3 1,-0.3 4,-0.2 0.720 90.1 65.9 -63.1 -20.2 5.1 32.1 84.2 102 112 A L G X> S+ 0 0 1 -3,-1.8 4,-2.3 -4,-0.4 3,-1.1 0.617 75.0 95.8 -77.6 -10.9 6.4 28.6 83.4 103 113 A L H <> S+ 0 0 22 -3,-1.7 4,-1.9 1,-0.3 -1,-0.2 0.870 81.8 45.5 -48.5 -52.4 8.7 30.0 80.7 104 114 A P H 34 S+ 0 0 94 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.725 116.6 47.4 -70.2 -15.9 11.9 30.3 82.7 105 115 A F H <4 S+ 0 0 80 -3,-1.1 4,-0.3 -4,-0.2 -2,-0.2 0.815 119.6 34.5 -90.4 -30.9 11.4 26.9 84.2 106 116 A N H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.1 5,-0.2 0.647 94.8 78.5-102.6 -15.4 10.6 24.9 81.0 107 117 A S H X S+ 0 0 32 -4,-1.9 4,-2.4 -5,-0.3 5,-0.2 0.920 96.8 47.6 -62.4 -41.7 12.7 26.4 78.2 108 118 A K H > S+ 0 0 155 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.874 111.3 51.1 -67.2 -36.2 15.9 24.7 79.2 109 119 A I H > S+ 0 0 51 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.929 111.5 46.9 -64.0 -47.0 14.3 21.3 79.6 110 120 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.911 111.5 51.5 -65.4 -40.5 12.7 21.6 76.1 111 121 A R H X S+ 0 0 53 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.936 109.9 49.5 -62.2 -44.7 15.9 22.7 74.5 112 122 A E H X S+ 0 0 97 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.920 110.3 49.9 -59.8 -44.5 17.8 19.8 76.1 113 123 A I H X S+ 0 0 1 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-6,-0.1 -5,-0.1 -46,-0.1 -6,-0.0 0.282 84.9 114.7 -99.1 9.3 13.2 11.5 61.5 124 133 A T < - 0 0 2 -3,-2.0 2,-0.6 -7,-0.2 -45,-0.2 -0.248 69.4-120.4 -77.1 165.1 10.6 11.5 64.3 125 134 A F E -d 79 0A 0 -47,-1.3 -45,-2.3 -48,-0.1 2,-0.5 -0.952 32.0-149.2-103.4 121.8 7.4 13.5 64.4 126 135 A I E -de 80 151A 0 24,-2.9 26,-2.1 -2,-0.6 2,-0.6 -0.836 16.0-173.6-100.4 127.6 7.6 15.7 67.5 127 136 A I E -de 81 152A 0 -47,-2.9 -45,-2.4 -2,-0.5 2,-0.3 -0.963 12.7-157.7-117.6 113.3 4.4 16.7 69.4 128 137 A V E +de 82 153A 0 24,-2.6 26,-3.1 -2,-0.6 139,-0.2 -0.720 24.2 163.4 -90.9 140.9 5.1 19.3 72.2 129 138 A V + 0 0 13 -47,-2.8 -46,-0.2 -2,-0.3 4,-0.2 0.583 39.5 112.8-121.9 -34.0 2.7 19.6 75.1 130 139 A T - 0 0 6 -48,-1.6 6,-0.2 2,-0.1 7,-0.1 -0.072 69.6 -85.7 -46.7 132.6 4.8 21.4 77.6 131 140 A N S S+ 0 0 32 -45,-0.3 -45,-0.2 1,-0.2 -1,-0.1 -0.534 111.1 48.8 -88.3 156.3 3.7 25.0 78.4 132 141 A P S > S- 0 0 4 0, 0.0 4,-2.4 0, 0.0 3,-0.4 0.329 86.4-166.5 -76.5 119.2 3.9 27.8 77.5 133 142 A L H > S+ 0 0 1 1,-0.2 4,-2.3 53,-0.2 5,-0.2 0.819 71.8 42.9 -45.3 -60.8 3.1 25.8 74.3 134 143 A D H > S+ 0 0 7 1,-0.2 4,-1.4 2,-0.2 146,-0.3 0.865 117.3 48.6 -63.9 -32.9 3.7 28.0 71.3 135 144 A C H > S+ 0 0 4 -3,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.914 111.7 50.1 -70.0 -43.4 7.0 29.3 72.7 136 145 A M H X S+ 0 0 0 -4,-2.4 4,-2.7 -6,-0.2 -2,-0.2 0.849 104.4 57.0 -66.8 -31.9 8.1 25.8 73.6 137 146 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.915 108.1 48.7 -65.1 -39.6 7.4 24.4 70.1 138 147 A K H X S+ 0 0 25 -4,-1.4 4,-2.5 -5,-0.2 5,-0.2 0.930 110.8 49.4 -65.6 -42.8 9.7 27.0 68.7 139 148 A V H X S+ 0 0 10 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.935 112.4 48.8 -60.1 -43.7 12.4 26.1 71.2 140 149 A M H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 6,-0.3 0.889 109.4 52.4 -63.5 -40.1 12.0 22.5 70.3 141 150 A X H X S+ 0 0 29 -4,-2.4 4,-1.9 -5,-0.2 5,-0.3 0.955 112.2 44.4 -62.2 -47.9 12.2 23.2 66.6 142 151 A E H < S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.915 118.6 43.4 -63.6 -41.4 15.4 25.1 66.9 143 152 A A H < S+ 0 0 11 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.862 116.9 43.6 -73.0 -38.4 17.0 22.6 69.2 144 153 A S H < S- 0 0 2 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.745 87.4-147.9 -81.6 -25.4 15.9 19.4 67.4 145 154 A G < + 0 0 52 -4,-1.9 -3,-0.1 -5,-0.3 -4,-0.1 0.577 42.2 150.6 69.5 9.9 16.7 20.6 63.9 146 155 A V - 0 0 10 -6,-0.3 -1,-0.2 -5,-0.3 -23,-0.1 -0.287 58.9 -82.7 -73.7 160.5 13.8 18.6 62.4 147 156 A P > - 0 0 70 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.318 42.7-115.6 -58.7 147.5 12.0 19.8 59.2 148 157 A T G > S+ 0 0 54 1,-0.3 3,-0.7 2,-0.2 121,-0.5 0.719 115.0 59.1 -61.6 -20.6 9.3 22.3 60.1 149 158 A N G 3 S+ 0 0 32 1,-0.2 143,-2.8 119,-0.1 -1,-0.3 0.532 98.5 61.7 -82.9 -4.1 6.6 19.9 58.9 150 159 A M G < S+ 0 0 8 -3,-2.3 -24,-2.9 141,-0.2 2,-0.4 0.182 97.3 62.7-107.3 17.6 7.7 17.3 61.5 151 160 A I E < +e 126 0A 0 -3,-0.7 118,-0.4 -26,-0.2 2,-0.3 -1.000 54.6 147.1-142.2 138.5 7.1 19.4 64.6 152 161 A C E -e 127 0A 0 -26,-2.1 -24,-2.6 -2,-0.4 2,-0.4 -0.966 35.4-118.4-158.9 171.5 3.9 20.8 66.1 153 162 A G E -eF 128 267A 0 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2 1071,-2.3 3,-1.9 -2,-0.3 1073,-0.1 -0.461 32.1-127.8 -69.9 141.4 -23.1 14.9 69.9 175 184 A P G > S+ 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.739 106.3 75.9 -63.0 -19.5 -19.8 16.8 69.9 176 185 A R G 3 S+ 0 0 7 1,-0.3 24,-0.1 541,-0.1 1070,-0.1 0.871 98.8 45.6 -54.6 -34.3 -18.8 14.7 66.9 177 186 A D G < S+ 0 0 2 -3,-1.9 23,-1.7 1068,-0.1 2,-0.5 0.216 94.4 88.5 -99.6 16.1 -21.2 17.0 65.0 178 187 A V E < -J 199 0B 0 -3,-1.8 2,-0.7 21,-0.2 21,-0.2 -0.963 55.6-167.0-112.2 124.5 -20.0 20.3 66.4 179 188 A Q E +J 198 0B 1 19,-2.9 19,-2.4 -2,-0.5 2,-0.4 -0.942 24.5 153.1-110.0 107.7 -17.2 21.9 64.5 180 189 A A - 0 0 2 -2,-0.7 2,-0.4 17,-0.2 -16,-0.3 -0.998 22.4-161.4-135.7 134.4 -15.8 24.8 66.7 181 190 A T - 0 0 3 -2,-0.4 12,-3.0 12,-0.4 2,-0.4 -0.949 14.8-162.2-126.6 141.5 -12.2 26.0 66.5 182 191 A V E +L 192 0C 0 -26,-0.4 2,-0.3 -2,-0.4 -22,-0.2 -0.950 19.8 179.9-113.4 134.3 -9.9 28.0 68.7 183 192 A I E +L 191 0C 1 8,-1.9 8,-3.0 -2,-0.4 100,-0.2 -0.768 38.1 47.1-125.1 174.0 -6.8 29.5 66.9 184 193 A G B S-G 282 0A 0 98,-2.9 98,-1.4 -2,-0.3 2,-0.3 -0.564 97.4 -15.1 95.3-158.1 -3.9 31.6 68.2 185 194 A T - 0 0 7 4,-0.3 2,-1.4 -2,-0.2 4,-0.1 -0.632 67.6-110.0 -89.9 144.2 -1.7 31.1 71.3 186 195 A H S S+ 0 0 21 -2,-0.3 2,-0.3 3,-0.1 -53,-0.2 -0.558 87.5 58.1 -73.8 95.0 -2.7 28.7 74.0 187 196 A G S > S- 0 0 12 -2,-1.4 3,-2.2 -55,-0.1 124,-0.0 -0.958 110.8 -38.5 173.1-163.0 -3.5 31.2 76.8 188 197 A D T 3 S+ 0 0 130 1,-0.3 -2,-0.1 -2,-0.3 38,-0.1 0.701 130.6 56.3 -61.0 -18.5 -5.8 34.1 77.7 189 198 A C T 3 S+ 0 0 38 -4,-0.1 -1,-0.3 121,-0.1 122,-0.3 0.317 76.0 128.4 -97.0 9.2 -5.4 35.5 74.2 190 199 A M < - 0 0 2 -3,-2.2 -6,-0.2 -6,-0.2 -4,-0.1 -0.248 56.0-132.0 -60.5 154.9 -6.6 32.3 72.4 191 200 A V E -L 183 0C 0 -8,-3.0 -8,-1.9 117,-0.0 2,-0.6 -0.856 12.9-161.6-120.0 98.7 -9.3 33.0 69.9 192 201 A P E -L 182 0C 8 0, 0.0 2,-1.8 0, 0.0 -10,-0.3 -0.675 22.2-138.4 -75.5 118.7 -12.5 30.9 69.9 193 202 A L >> + 0 0 2 -12,-3.0 3,-1.0 -2,-0.6 4,-0.6 -0.540 32.6 169.0 -83.4 80.2 -14.0 31.5 66.5 194 203 A V G >4 S+ 0 0 31 -2,-1.8 3,-1.2 1,-0.3 -1,-0.2 0.883 74.1 60.3 -58.8 -37.6 -17.7 31.8 67.4 195 204 A R G 34 S+ 0 0 97 1,-0.3 -1,-0.3 -3,-0.2 10,-0.2 0.816 105.1 49.2 -61.8 -29.8 -18.5 33.1 63.9 196 205 A Y G <4 S+ 0 0 26 -3,-1.0 -1,-0.3 -15,-0.2 -2,-0.2 0.516 77.9 127.9 -89.6 -7.0 -17.3 29.8 62.4 197 206 A I << - 0 0 0 -3,-1.2 7,-2.1 -4,-0.6 2,-0.3 -0.231 35.6-179.2 -53.4 130.9 -19.1 27.4 64.6 198 207 A T E -JK 179 203B 9 -19,-2.4 -19,-2.9 5,-0.2 2,-0.6 -0.945 29.3-143.5-132.6 156.4 -21.1 24.8 62.6 199 208 A V E > S-JK 178 202B 0 3,-2.3 3,-2.4 -2,-0.3 -21,-0.2 -0.967 95.1 -27.5-117.5 105.4 -23.3 21.9 63.4 200 209AA N T 3 S- 0 0 12 -23,-1.7 -1,-0.1 -2,-0.6 -22,-0.1 0.876 129.4 -48.4 48.4 42.3 -22.5 19.3 60.8 201 209BA G T 3 S+ 0 0 3 1,-0.3 -1,-0.3 -24,-0.2 964,-0.1 0.308 111.2 125.0 86.2 -8.5 -21.6 22.2 58.6 202 209CA Y E < -K 199 0B 0 -3,-2.4 -3,-2.3 1,-0.1 -1,-0.3 -0.722 69.1-106.2 -86.9 131.4 -24.7 24.2 59.2 203 209DA P E >> -K 198 0B 41 0, 0.0 3,-1.5 0, 0.0 4,-0.6 -0.239 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5,-0.2 0.926 118.9 49.4 -62.4 -43.5 -25.7 35.5 71.3 216 222 A K H > S+ 0 0 120 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.885 105.8 56.9 -63.5 -38.4 -24.8 35.9 75.0 217 223 A Q H > S+ 0 0 69 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.918 109.5 45.7 -59.3 -43.2 -24.8 32.1 75.5 218 225 A L H X S+ 0 0 1 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.870 110.7 52.7 -69.2 -36.4 -22.2 31.7 72.8 219 226 A E H X S+ 0 0 95 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.889 110.1 48.9 -65.7 -36.2 -20.1 34.5 74.1 220 227 A E H X S+ 0 0 100 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.829 108.3 53.8 -71.6 -31.4 -20.1 32.9 77.5 221 228 A I H X S+ 0 0 15 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.912 109.1 48.7 -67.6 -42.5 -19.2 29.6 75.9 222 229 A A H X S+ 0 0 11 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.925 112.9 47.6 -62.8 -42.2 -16.2 31.3 74.3 223 230 A E H X S+ 0 0 94 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.921 110.3 52.1 -63.5 -41.8 -15.2 32.8 77.6 224 231 A H H X S+ 0 0 50 -4,-2.7 4,-0.8 1,-0.2 -1,-0.2 0.902 107.4 53.8 -61.0 -39.4 -15.6 29.5 79.3 225 232 A T H >< S+ 0 0 0 -4,-2.4 3,-0.9 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4.3-138.2-109.3 143.3 -31.9 27.6 50.9 1285 308 D N > - 0 0 65 -2,-0.4 4,-2.6 1,-0.0 5,-0.2 -0.290 42.6 -84.6 -86.5-178.0 -30.7 30.0 48.2 1286 309 D E H > S+ 0 0 144 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.913 128.1 44.9 -56.1 -49.2 -32.6 30.2 44.8 1287 310 D E H > S+ 0 0 97 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.933 113.6 50.2 -61.6 -46.5 -30.8 27.3 43.1 1288 311 D E H > S+ 0 0 11 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.903 110.0 51.0 -60.4 -40.3 -31.2 25.1 46.2 1289 312 D K H X S+ 0 0 117 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.919 109.8 50.0 -62.7 -43.1 -34.9 25.9 46.4 1290 313 D K H X S+ 0 0 115 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.932 114.2 44.0 -60.7 -47.3 -35.4 25.1 42.8 1291 314 D Q H X S+ 0 0 45 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.913 113.6 51.3 -66.1 -41.0 -33.7 21.7 43.2 1292 315 D F H X S+ 0 0 8 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.885 105.4 55.2 -65.5 -37.2 -35.5 21.0 46.4 1293 316 D Q H X S+ 0 0 98 -4,-2.7 4,-3.1 1,-0.2 -1,-0.2 0.895 106.3 52.0 -63.7 -35.5 -38.9 21.7 44.9 1294 317 D K H X S+ 0 0 110 -4,-1.6 4,-2.0 2,-0.2 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