==== 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 15-AUG-05 2D1C . COMPND 2 MOLECULE: ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR N.K.LOKANATH,N.KUNISHIMA,RIKEN STRUCTURAL GENOMICS/PROTEOMIC . 990 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33229.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 713 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 7.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 160 16.2 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 . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.9 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 . 85 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 266 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.7 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 4 0 0 0 2 0 6 0 6 4 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 3 5 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 . 5 4 7 2 2 2 4 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 . 0 0 0 0 0 0 1 0 0 0 2 0 1 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 2 A P 0 0 83 0, 0.0 12,-1.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 169.0 37.5 62.3 89.6 2 3 A L E -A 12 0A 54 10,-0.2 2,-0.3 8,-0.0 10,-0.3 -0.685 360.0-173.8 -85.8 131.5 35.6 65.0 87.7 3 4 A I E -A 11 0A 74 8,-3.0 8,-2.3 -2,-0.4 2,-0.6 -0.887 24.6-131.1-127.4 162.7 37.4 68.4 87.5 4 5 A T E -A 10 0A 77 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.953 26.1-143.7-111.8 118.9 36.7 71.9 86.3 5 6 A T > - 0 0 17 4,-3.1 3,-1.9 -2,-0.6 0, 0.0 -0.238 30.3-102.2 -74.1 169.8 39.4 73.4 84.1 6 7 A E T 3 S+ 0 0 186 1,-0.3 -1,-0.1 2,-0.1 364,-0.0 0.746 124.8 60.6 -64.4 -23.7 40.3 77.1 84.3 7 8 A T T 3 S- 0 0 29 2,-0.1 364,-0.6 363,-0.1 -1,-0.3 0.535 122.3-110.6 -79.4 -6.4 38.3 77.6 81.1 8 9 A G S < S+ 0 0 25 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.378 71.8 140.3 93.5 -3.6 35.3 76.3 83.1 9 10 A K - 0 0 21 297,-0.1 -4,-3.1 -5,-0.1 2,-0.4 -0.467 46.5-134.5 -76.8 144.5 35.0 73.0 81.3 10 11 A K E +A 4 0A 53 -6,-0.2 2,-0.3 260,-0.2 -6,-0.2 -0.829 33.5 159.2 -99.5 134.2 34.1 69.8 83.2 11 12 A M E -A 3 0A 2 -8,-2.3 -8,-3.0 -2,-0.4 2,-0.9 -0.986 41.0-119.5-155.5 146.9 36.1 66.7 82.4 12 13 A H E -AB 2 20A 26 67,-0.7 8,-2.6 8,-0.6 2,-0.6 -0.773 30.4-170.4 -91.5 102.3 36.8 63.3 84.1 13 14 A V E - B 0 19A 28 -12,-1.5 6,-0.2 -2,-0.9 5,-0.1 -0.835 13.1-142.5 -97.3 120.9 40.6 63.0 84.6 14 15 A L > - 0 0 33 4,-3.9 3,-3.1 -2,-0.6 -12,-0.0 -0.406 28.1-104.7 -78.5 157.4 41.8 59.6 85.7 15 16 A E T 3 S+ 0 0 154 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.846 123.0 57.9 -47.8 -40.1 44.6 59.2 88.2 16 17 A D T 3 S- 0 0 99 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.385 123.3-107.6 -74.7 5.8 46.9 58.1 85.3 17 18 A G S < S+ 0 0 38 -3,-3.1 -2,-0.1 1,-0.3 -1,-0.1 0.223 77.9 131.7 89.6 -16.5 46.1 61.4 83.7 18 19 A R - 0 0 107 -5,-0.1 -4,-3.9 30,-0.1 2,-0.6 -0.319 56.5-124.3 -69.0 153.8 43.9 60.0 81.0 19 20 A K E -Bc 13 48A 22 28,-2.1 30,-2.0 -6,-0.2 2,-0.4 -0.897 18.1-139.8-105.9 122.2 40.5 61.6 80.3 20 21 A L E +Bc 12 49A 14 -8,-2.6 -8,-0.6 -2,-0.6 2,-0.3 -0.647 25.7 177.8 -81.7 127.0 37.5 59.3 80.5 21 22 A I E - c 0 50A 0 28,-2.3 30,-2.3 -2,-0.4 2,-0.4 -0.874 30.3-117.2-126.2 159.9 34.8 59.9 77.9 22 23 A T E -dc 82 51A 0 59,-2.8 61,-2.3 -2,-0.3 2,-0.5 -0.824 29.4-159.0 -95.8 135.8 31.5 58.3 77.1 23 24 A V E -dc 83 52A 0 28,-2.6 30,-2.7 -2,-0.4 61,-0.2 -0.977 7.9-167.7-121.4 129.2 31.4 56.6 73.7 24 25 A I E -d 84 0A 0 59,-2.5 61,-3.4 -2,-0.5 30,-0.2 -0.933 7.0-164.7-119.2 106.9 28.1 55.8 71.9 25 26 A P - 0 0 24 0, 0.0 9,-0.3 0, 0.0 -1,-0.1 0.879 31.3-171.0 -54.9 -44.5 28.5 53.5 68.8 26 27 A G - 0 0 6 4,-0.2 61,-0.2 29,-0.2 2,-0.2 -0.412 22.1 -50.5 86.9-161.1 25.0 54.4 67.5 27 28 A D S > S- 0 0 9 59,-2.5 3,-2.7 -2,-0.1 2,-0.1 -0.706 92.1 -6.8-117.1 166.0 23.0 52.9 64.7 28 29 A G T 3 S- 0 0 29 1,-0.3 4,-0.4 -2,-0.2 259,-0.2 -0.294 136.9 -0.3 55.1-124.4 23.5 52.0 61.0 29 30 A I T 3> S+ 0 0 3 252,-2.9 4,-2.4 1,-0.2 3,-0.4 0.660 113.5 96.6 -69.1 -15.6 26.9 53.3 59.8 30 31 A G H <> S+ 0 0 0 -3,-2.7 4,-2.6 1,-0.2 5,-0.3 0.877 80.7 45.8 -38.8 -64.7 27.4 54.7 63.3 31 32 A P H > S+ 0 0 56 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.860 112.8 51.5 -51.3 -42.4 29.5 51.8 64.7 32 33 A E H > S+ 0 0 30 -3,-0.4 4,-2.4 -4,-0.4 -2,-0.2 0.937 113.1 44.2 -61.9 -48.1 31.7 51.7 61.6 33 34 A C H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.854 118.3 44.2 -65.3 -36.8 32.4 55.4 61.8 34 35 A V H X S+ 0 0 4 -4,-2.6 4,-2.7 -5,-0.3 -2,-0.2 0.870 111.6 53.3 -75.5 -38.8 33.0 55.2 65.5 35 36 A E H X S+ 0 0 102 -4,-3.1 4,-1.6 -5,-0.3 -2,-0.2 0.939 110.5 47.3 -61.1 -47.1 35.1 52.0 65.2 36 37 A A H X S+ 0 0 5 -4,-2.4 4,-2.0 1,-0.2 3,-0.4 0.945 112.2 50.3 -58.5 -49.9 37.3 53.7 62.7 37 38 A T H X S+ 0 0 1 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.897 108.0 51.8 -56.6 -45.8 37.7 56.8 64.8 38 39 A L H X S+ 0 0 39 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.820 108.1 53.0 -62.6 -32.1 38.6 54.9 68.0 39 40 A K H X S+ 0 0 109 -4,-1.6 4,-2.3 -3,-0.4 -1,-0.2 0.917 109.6 47.1 -69.6 -43.3 41.4 53.0 66.0 40 41 A V H X S+ 0 0 3 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.898 112.3 51.6 -64.1 -40.9 42.9 56.3 64.8 41 42 A L H <>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 -2,-0.2 0.947 110.7 46.7 -60.9 -50.4 42.7 57.7 68.4 42 43 A E H ><5S+ 0 0 102 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.895 112.0 51.1 -60.0 -41.4 44.5 54.6 69.9 43 44 A A H 3<5S+ 0 0 39 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.906 108.0 51.6 -62.5 -42.3 47.1 54.7 67.2 44 45 A A T 3<5S- 0 0 9 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.399 114.1-123.3 -74.9 4.1 47.7 58.4 67.9 45 46 A K T < 5 - 0 0 172 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.869 38.1-169.5 55.0 39.2 48.1 57.4 71.5 46 47 A A < - 0 0 6 -5,-2.5 2,-2.6 -6,-0.1 -1,-0.2 -0.415 29.1-119.1 -61.0 129.7 45.3 59.8 72.5 47 48 A P + 0 0 35 0, 0.0 -28,-2.1 0, 0.0 2,-0.3 -0.387 68.5 130.4 -72.5 69.9 45.3 60.0 76.3 48 49 A L E -c 19 0A 4 -2,-2.6 2,-0.4 -30,-0.2 -28,-0.2 -0.934 46.1-158.5-130.4 149.6 41.7 58.7 76.6 49 50 A A E -c 20 0A 8 -30,-2.0 -28,-2.3 -2,-0.3 2,-0.4 -0.924 25.6-139.1-118.0 145.3 39.8 56.1 78.6 50 51 A Y E -c 21 0A 59 -2,-0.4 2,-0.6 -30,-0.2 -28,-0.2 -0.924 21.2-172.9-120.7 134.3 36.5 54.9 77.2 51 52 A E E -c 22 0A 25 -30,-2.3 -28,-2.6 -2,-0.4 2,-0.5 -0.928 23.6-153.9-116.7 100.1 33.1 54.1 78.7 52 53 A V E +c 23 0A 68 -2,-0.6 2,-0.3 -30,-0.2 -28,-0.2 -0.670 23.7 163.3 -82.1 125.0 31.0 52.5 75.9 53 54 A R - 0 0 75 -30,-2.7 2,-0.2 -2,-0.5 -2,-0.0 -0.937 29.4-117.6-136.7 157.9 27.3 53.0 76.3 54 55 A E + 0 0 71 -2,-0.3 2,-0.3 -30,-0.2 18,-0.1 -0.669 30.9 160.0-104.3 156.3 24.3 52.7 74.0 55 56 A A + 0 0 0 -2,-0.2 3,-0.4 13,-0.1 2,-0.2 -0.961 43.3 33.8-161.4 154.2 21.6 55.1 72.7 56 57 A G S >> S- 0 0 0 11,-1.9 4,-1.8 -2,-0.3 3,-1.4 -0.659 110.5 -7.4 100.8-155.8 19.3 55.2 69.8 57 58 A A H 3> S+ 0 0 6 1,-0.3 4,-2.5 -2,-0.2 -1,-0.2 0.804 126.5 60.5 -51.2 -40.3 17.5 52.4 67.9 58 59 A S H 34 S+ 0 0 31 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.845 110.3 43.6 -60.8 -31.2 19.2 49.6 69.7 59 60 A V H X4>S+ 0 0 0 -3,-1.4 3,-1.7 8,-0.2 5,-1.7 0.848 107.5 56.9 -82.0 -35.0 17.8 50.9 73.0 60 61 A F H ><5S+ 0 0 15 -4,-1.8 3,-2.1 1,-0.3 -2,-0.2 0.929 104.0 57.2 -58.3 -40.8 14.3 51.5 71.5 61 62 A R T 3<5S+ 0 0 180 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.529 97.3 60.4 -68.3 -6.1 14.5 47.8 70.7 62 63 A R T < 5S- 0 0 144 -3,-1.7 -1,-0.3 2,-0.2 -2,-0.2 0.422 125.0-103.0 -97.1 -2.7 15.0 47.0 74.3 63 64 A G T < 5S+ 0 0 65 -3,-2.1 2,-0.8 -4,-0.3 -3,-0.2 0.696 83.0 130.9 89.0 20.9 11.6 48.6 75.0 64 65 A I > < - 0 0 34 -5,-1.7 3,-1.6 1,-0.1 -1,-0.2 -0.883 41.8-163.4-108.7 96.7 13.1 51.9 76.4 65 66 A A T 3 S+ 0 0 21 -2,-0.8 31,-0.4 1,-0.3 926,-0.1 0.694 83.3 57.6 -55.3 -29.0 11.1 54.5 74.5 66 67 A S T 3 S- 0 0 9 923,-0.2 -1,-0.3 2,-0.1 35,-0.1 0.711 97.1-138.0 -76.9 -19.4 13.4 57.5 75.2 67 68 A G S < S+ 0 0 0 -3,-1.6 -11,-1.9 -8,-0.2 -8,-0.2 0.533 75.6 100.9 75.5 3.8 16.3 55.5 73.6 68 69 A V - 0 0 1 -13,-0.2 -13,-0.1 -9,-0.1 -1,-0.1 -0.882 63.4-152.6-125.5 98.7 18.6 56.7 76.4 69 70 A P >> - 0 0 2 0, 0.0 4,-1.6 0, 0.0 3,-1.1 -0.279 26.3-111.5 -68.9 154.3 19.1 54.1 79.1 70 71 A Q H 3> S+ 0 0 105 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.835 116.1 58.9 -54.1 -38.6 19.9 54.9 82.7 71 72 A E H 3> S+ 0 0 67 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.820 105.9 49.9 -63.3 -30.1 23.5 53.6 82.4 72 73 A T H <> S+ 0 0 0 -3,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.868 110.1 48.9 -76.2 -36.5 24.1 56.0 79.6 73 74 A I H X S+ 0 0 6 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.923 111.9 50.2 -66.9 -42.9 22.8 59.0 81.6 74 75 A E H X S+ 0 0 114 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.910 110.9 49.3 -60.0 -44.3 25.0 57.9 84.6 75 76 A S H X S+ 0 0 1 -4,-1.9 4,-2.6 1,-0.2 5,-0.3 0.911 110.6 49.0 -63.4 -43.6 28.0 57.7 82.3 76 77 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.863 109.4 52.0 -66.2 -35.0 27.5 61.1 80.8 77 78 A R H < S+ 0 0 107 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.760 113.5 46.9 -70.6 -23.5 27.0 62.7 84.2 78 79 A K H < S+ 0 0 93 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.872 126.0 25.2 -83.9 -41.5 30.3 61.0 85.2 79 80 A T H < S- 0 0 0 -4,-2.6 -67,-0.7 -5,-0.1 -3,-0.2 0.817 75.8-158.8 -93.5 -36.9 32.3 62.0 82.1 80 81 A R < + 0 0 29 -4,-2.6 193,-1.6 -5,-0.3 2,-0.4 0.532 69.1 89.9 65.7 6.6 30.6 65.2 80.9 81 82 A V E - e 0 273A 0 191,-0.2 -59,-2.8 -61,-0.2 2,-0.4 -0.992 56.4-177.7-137.8 127.2 32.2 64.4 77.6 82 83 A V E -de 22 274A 0 191,-2.4 193,-3.5 -2,-0.4 2,-0.5 -0.970 20.6-169.4-133.0 140.2 30.7 62.3 74.8 83 84 A L E +de 23 275A 0 -61,-2.3 -59,-2.5 -2,-0.4 2,-0.4 -0.995 28.0 176.3-121.9 117.7 31.7 61.1 71.3 84 85 A K E -d 24 0A 2 191,-2.5 193,-0.5 -2,-0.5 3,-0.1 -0.962 26.3-138.5-130.0 146.7 28.6 59.5 69.6 85 86 A G - 0 0 0 -61,-3.4 -59,-0.1 -2,-0.4 196,-0.1 -0.389 54.5 -67.1 -87.2 174.1 27.9 58.0 66.3 86 87 A P - 0 0 5 0, 0.0 -59,-2.5 0, 0.0 2,-0.4 -0.261 48.1-143.1 -62.9 152.0 24.6 58.8 64.6 87 88 A L - 0 0 7 -61,-0.2 2,-0.3 -3,-0.1 194,-0.2 -0.962 15.6-121.9-118.8 135.2 21.4 57.5 66.1 88 89 A E - 0 0 68 -2,-0.4 10,-0.2 192,-0.1 -31,-0.2 -0.596 23.2-167.8 -80.2 131.2 18.5 56.3 64.1 89 90 A T - 0 0 15 -2,-0.3 8,-0.1 8,-0.1 7,-0.1 -0.978 28.7-113.6-118.4 123.3 15.1 58.0 64.6 90 91 A P - 0 0 16 0, 0.0 2,-0.7 0, 0.0 7,-0.1 -0.255 30.4-124.4 -57.4 140.8 12.0 56.4 63.0 91 92 A V S S- 0 0 39 1,-0.2 597,-0.3 598,-0.0 3,-0.1 -0.793 81.6 -9.1 -96.0 112.3 10.4 58.4 60.3 92 93 A G S S+ 0 0 7 595,-1.9 2,-0.3 -2,-0.7 -1,-0.2 0.314 130.9 27.6 91.2 -8.2 6.8 59.3 60.6 93 94 A Y S S+ 0 0 154 2,-0.1 -1,-0.2 -3,-0.1 598,-0.0 -0.888 87.6 44.5-161.0-172.9 6.1 57.1 63.6 94 95 A G S S+ 0 0 44 -2,-0.3 597,-0.1 -3,-0.1 -2,-0.1 -0.093 87.7 5.5 67.6-159.4 7.7 55.5 66.7 95 96 A E S S- 0 0 64 1,-0.1 -2,-0.1 -38,-0.0 2,-0.1 -0.138 72.4-105.1 -64.8 151.8 10.1 56.9 69.2 96 97 A K - 0 0 27 -31,-0.4 -1,-0.1 1,-0.1 593,-0.1 -0.435 55.0 -75.9 -74.7 151.6 11.3 60.5 69.6 97 98 A S > - 0 0 4 591,-0.3 4,-1.8 1,-0.2 -1,-0.1 -0.249 33.2-158.4 -51.0 119.7 14.8 61.4 68.5 98 99 A A H > S+ 0 0 0 -10,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.668 93.4 62.9 -74.2 -16.4 17.3 60.2 71.0 99 100 A N H > S+ 0 0 24 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.926 106.6 42.0 -71.7 -45.4 19.7 62.7 69.5 100 101 A V H > S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.878 112.4 56.7 -68.0 -36.1 17.4 65.6 70.6 101 102 A T H X S+ 0 0 1 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.911 105.4 49.7 -62.5 -42.9 16.9 63.8 73.9 102 103 A L H X S+ 0 0 2 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.939 113.2 46.5 -61.8 -45.9 20.6 63.8 74.7 103 104 A R H <>S+ 0 0 20 -4,-1.8 5,-2.0 1,-0.2 4,-0.3 0.916 117.2 42.8 -62.6 -44.2 20.9 67.5 73.9 104 105 A K H ><5S+ 0 0 4 -4,-2.6 3,-0.6 1,-0.2 -2,-0.2 0.841 110.5 55.1 -73.7 -33.4 17.8 68.5 75.9 105 106 A L H 3<5S+ 0 0 3 -4,-2.8 827,-2.9 -5,-0.2 828,-0.3 0.831 120.9 31.6 -67.8 -29.9 18.6 66.2 78.9 106 107 A F T 3<5S- 0 0 1 -4,-1.5 165,-0.3 -5,-0.2 166,-0.3 0.215 104.1-121.2-115.6 16.7 22.0 67.8 79.2 107 108 A E T < 5 + 0 0 13 -3,-0.6 2,-1.7 -4,-0.3 163,-0.4 0.862 46.5 164.1 46.4 48.3 21.4 71.4 78.1 108 109 A T < + 0 0 0 -5,-2.0 161,-0.3 1,-0.2 -1,-0.2 -0.666 12.3 171.3 -90.8 78.1 24.0 71.3 75.2 109 110 A Y + 0 0 5 -2,-1.7 29,-2.8 -3,-0.1 2,-0.5 0.624 48.9 67.9 -67.8 -19.4 22.3 74.4 73.8 110 111 A A E -FG 137 268A 0 158,-2.3 158,-3.0 27,-0.2 2,-0.7 -0.913 58.2-167.1-111.3 128.8 24.8 75.3 71.1 111 112 A N E -FG 136 267A 0 25,-1.8 25,-2.7 -2,-0.5 2,-0.6 -0.926 12.8-160.5-113.9 104.4 25.3 73.1 68.0 112 113 A V E +FG 135 266A 10 154,-2.7 154,-1.5 -2,-0.7 23,-0.2 -0.775 12.5 177.7 -90.8 118.5 28.5 74.2 66.3 113 114 A R E -F 134 0A 9 21,-2.6 21,-2.1 -2,-0.6 2,-0.2 -0.815 6.6-171.7-126.9 92.0 28.7 73.2 62.7 114 115 A P E -F 133 0A 33 0, 0.0 2,-0.4 0, 0.0 19,-0.2 -0.573 2.0-165.1 -83.6 142.6 31.9 74.4 60.8 115 116 A V E +F 132 0A 7 17,-2.5 17,-1.3 -2,-0.2 2,-0.3 -0.992 14.8 159.7-131.1 137.5 32.4 74.0 57.1 116 117 A R E -F 131 0A 36 -2,-0.4 15,-0.2 146,-0.2 2,-0.1 -0.975 43.4 -95.4-150.1 157.0 35.6 74.4 55.1 117 118 A E - 0 0 60 13,-0.8 140,-0.1 -2,-0.3 141,-0.1 -0.474 41.3-147.3 -74.8 148.7 36.8 73.3 51.7 118 119 A F B > -L 121 0B 7 3,-0.5 3,-1.6 139,-0.3 2,-0.1 -0.899 21.2 -95.5-121.7 150.6 38.9 70.1 51.7 119 120 A P T 3 S+ 0 0 17 0, 0.0 208,-0.1 0, 0.0 207,-0.1 -0.370 107.1 0.3 -63.1 133.1 41.9 68.8 49.5 120 121 A N T 3 S+ 0 0 81 1,-0.2 205,-0.0 205,-0.1 206,-0.0 0.722 101.3 113.4 59.2 22.7 40.9 66.6 46.6 121 122 A V B < -L 118 0B 4 -3,-1.6 -3,-0.5 2,-0.1 -1,-0.2 -0.750 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53.9 255 256 A G T 3<5S+ 0 0 4 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.542 94.7 65.5 -72.1 -5.1 26.8 70.4 50.3 256 257 A L T < 5S+ 0 0 0 -3,-1.8 -131,-0.4 1,-0.2 -1,-0.2 0.686 110.4 31.8 -87.9 -21.4 29.1 73.2 49.4 257 258 A I T < 5S- 0 0 2 -3,-1.1 -139,-0.3 -4,-0.5 -2,-0.2 0.111 136.5 -53.7-127.3 24.4 32.3 71.4 50.5 258 259 A G T 5S- 0 0 11 -4,-0.2 3,-0.3 -3,-0.1 -3,-0.2 0.286 83.9 -90.8 127.9 -15.0 31.8 67.7 49.8 259 260 A G > < - 0 0 1 -5,-2.8 3,-1.9 1,-0.2 -4,-0.1 -0.387 64.2 -42.5 103.7 177.7 28.7 66.6 51.6 260 261 A L G > S+ 0 0 24 1,-0.3 3,-1.7 2,-0.2 19,-0.4 0.686 119.4 75.4 -58.4 -23.3 27.7 65.2 55.0 261 262 A G G 3 S+ 0 0 13 -3,-0.3 34,-1.5 1,-0.3 -1,-0.3 0.607 102.2 43.2 -67.2 -7.6 30.7 62.9 55.1 262 263 A F G < S+ 0 0 1 -3,-1.9 -1,-0.3 32,-0.2 -146,-0.2 0.085 89.0 104.2-123.0 21.6 32.7 65.9 55.9 263 264 A A < + 0 0 5 -3,-1.7 15,-2.8 -148,-0.1 16,-0.5 -0.852 43.5 177.4-113.5 101.6 30.5 67.7 58.4 264 265 A P E - K 0 277A 10 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.447 6.2-172.2 -92.4 170.5 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-2,-0.4 2,-0.5 -0.965 4.6-162.3-121.5 120.5 28.6 66.0 72.9 275 276 A F E +eK 83 266A 3 -193,-3.5 -191,-2.5 -2,-0.5 2,-0.3 -0.865 27.3 137.5-105.4 131.8 30.7 65.5 69.8 276 277 A E E - K 0 265A 8 -11,-1.7 -11,-0.9 -2,-0.5 -191,-0.1 -0.981 51.7 -91.2-162.7 163.0 29.1 63.9 66.7 277 278 A A E - K 0 264A 4 -193,-0.5 -16,-0.1 -2,-0.3 19,-0.1 -0.348 31.5-125.6 -76.5 163.8 28.9 64.1 63.0 278 279 A V S S+ 0 0 17 -15,-2.8 -1,-0.1 -18,-0.3 -17,-0.1 0.732 85.8 87.8 -80.7 -23.3 26.1 66.2 61.4 279 280 A H S S- 0 0 22 -16,-0.5 -2,-0.1 -19,-0.4 2,-0.0 -0.188 71.9-123.3 -77.0 166.9 25.0 63.1 59.4 280 281 A G - 0 0 40 -194,-0.1 -1,-0.1 -195,-0.0 -192,-0.1 -0.009 38.8 -77.4 -95.8-160.5 22.7 60.3 60.2 281 282 A S - 0 0 12 -194,-0.2 -252,-2.9 -252,-0.1 4,-0.2 0.695 50.8-157.1 -77.1 -25.1 22.7 56.5 60.4 282 283 A A >> - 0 0 33 -254,-0.2 3,-2.0 1,-0.1 4,-0.7 0.901 5.5-164.5 46.5 63.6 22.5 56.1 56.6 283 284 A P T 34 S+ 0 0 85 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.712 78.4 66.0 -51.9 -31.0 21.0 52.6 56.6 284 285 A K T 34 S+ 0 0 147 1,-0.2 -2,-0.1 3,-0.0 -256,-0.0 0.622 109.8 38.8 -71.4 -10.4 21.8 51.9 53.0 285 286 A Y T X4 S+ 0 0 53 -3,-2.0 3,-2.0 -4,-0.2 5,-0.5 0.529 84.7 124.0-112.5 -12.2 25.5 52.0 53.7 286 287 A A T 3< S+ 0 0 33 -4,-0.7 -257,-0.2 -3,-0.3 -258,-0.1 -0.243 84.5 3.1 -55.2 131.2 25.5 50.3 57.1 287 288 A G T 3 S+ 0 0 66 -259,-0.2 -1,-0.3 1,-0.1 -3,-0.0 0.357 100.8 104.0 76.0 -5.2 27.8 47.3 57.2 288 289 A K S < S- 0 0 129 -3,-2.0 -2,-0.1 54,-0.0 -1,-0.1 0.422 81.2-132.4 -88.5 1.9 29.1 47.7 53.6 289 290 A N S S+ 0 0 42 -4,-0.3 54,-2.0 1,-0.1 55,-0.2 0.837 81.8 100.9 50.5 39.4 32.5 49.1 54.7 290 291 A V + 0 0 30 -5,-0.5 42,-0.5 52,-0.3 43,-0.3 0.424 45.9 117.5-126.6 -5.9 32.2 52.0 52.2 291 292 A I - 0 0 14 -6,-0.3 -9,-0.0 1,-0.1 -4,-0.0 -0.368 66.9-119.1 -71.1 142.9 31.0 54.9 54.5 292 293 A N - 0 0 5 1,-0.1 3,-0.4 -2,-0.1 4,-0.2 -0.722 23.0-171.4 -83.7 114.9 33.2 58.0 54.9 293 294 A P > + 0 0 5 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.240 57.3 105.0 -90.7 14.4 34.2 58.3 58.6 294 295 A T H > S+ 0 0 0 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.925 76.2 53.9 -60.1 -46.2 35.8 61.8 58.2 295 296 A A H > S+ 0 0 0 -34,-1.5 4,-1.1 -3,-0.4 -30,-0.2 0.907 112.9 41.5 -55.6 -48.3 32.9 63.6 59.8 296 297 A V H > S+ 0 0 0 -4,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.875 114.7 52.9 -69.1 -36.6 33.0 61.5 63.0 297 298 A L H X S+ 0 0 4 -4,-2.3 4,-1.5 1,-0.2 3,-0.2 0.948 108.7 48.4 -63.4 -48.6 36.8 61.7 63.0 298 299 A L H X S+ 0 0 16 -4,-3.2 4,-1.6 1,-0.2 -1,-0.2 0.757 108.4 56.3 -63.3 -23.8 36.8 65.5 62.8 299 300 A S H X S+ 0 0 0 -4,-1.1 4,-2.2 -5,-0.3 -1,-0.2 0.892 104.3 51.4 -74.0 -38.3 34.3 65.5 65.6 300 301 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 -3,-0.2 -2,-0.2 0.804 107.8 54.6 -65.2 -30.2 36.7 63.5 67.8 301 302 A V H X S+ 0 0 4 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.889 106.6 49.3 -69.5 -40.5 39.3 66.2 66.9 302 303 A M H X S+ 0 0 45 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.898 111.8 50.7 -64.5 -37.5 36.9 68.9 68.1 303 304 A M H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.893 106.6 53.7 -65.2 -43.1 36.5 66.8 71.3 304 305 A L H <>S+ 0 0 0 -4,-2.3 5,-3.1 2,-0.2 -2,-0.2 0.926 110.1 46.4 -58.9 -46.3 40.3 66.5 71.7 305 306 A R H ><5S+ 0 0 43 -4,-2.1 3,-1.7 1,-0.2 -1,-0.2 0.898 110.0 53.8 -63.5 -39.9 40.7 70.3 71.5 306 307 A Y H 3<5S+ 0 0 24 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.896 108.1 51.1 -58.9 -39.1 37.8 70.7 74.0 307 308 A L T 3<5S- 0 0 1 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.452 119.8-115.9 -77.0 -2.0 39.7 68.3 76.2 308 309 A E T < 5S+ 0 0 75 -3,-1.7 2,-0.7 -4,-0.1 3,-0.2 0.736 76.5 133.4 70.7 24.7 42.8 70.5 75.8 309 310 A E >< + 0 0 39 -5,-3.1 4,-2.2 1,-0.2 5,-0.1 -0.480 19.8 155.5-100.8 58.1 44.6 67.7 74.0 310 311 A F H > + 0 0 81 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.826 63.8 57.2 -55.3 -39.6 45.8 70.0 71.3 311 312 A A H > S+ 0 0 78 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.955 110.5 42.1 -60.3 -51.9 48.8 68.0 70.3 312 313 A T H > S+ 0 0 14 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.904 112.6 55.7 -62.3 -40.7 46.8 64.8 69.6 313 314 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.930 110.8 43.5 -57.4 -48.4 44.2 66.9 67.8 314 315 A D H X S+ 0 0 53 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.911 112.7 53.7 -64.0 -42.8 46.7 68.4 65.4 315 316 A L H X S+ 0 0 55 -4,-2.5 4,-2.1 -5,-0.2 40,-0.4 0.952 115.0 38.7 -56.0 -54.8 48.4 65.0 64.9 316 317 A I H X S+ 0 0 1 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.923 117.5 49.5 -63.8 -46.1 45.1 63.3 63.9 317 318 A E H X S+ 0 0 19 -4,-2.7 4,-2.3 -5,-0.3 -1,-0.2 0.844 111.2 49.9 -64.0 -34.5 43.8 66.3 61.9 318 319 A N H X S+ 0 0 17 -4,-2.8 4,-3.0 -5,-0.2 5,-0.2 0.919 109.2 51.4 -69.6 -43.4 47.1 66.6 60.0 319 320 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.954 112.5 46.3 -56.9 -52.2 47.1 62.9 59.1 320 321 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.952 115.8 44.3 -55.1 -54.8 43.6 63.2 57.8 321 322 A L H X S+ 0 0 1 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.856 112.2 53.2 -60.7 -36.7 44.3 66.4 55.8 322 323 A Y H X S+ 0 0 61 -4,-3.0 4,-2.3 34,-0.2 -1,-0.2 0.930 107.7 51.8 -63.6 -44.1 47.6 64.9 54.6 323 324 A T H X>S+ 0 0 2 -4,-2.8 4,-1.5 1,-0.2 5,-0.6 0.886 113.6 44.0 -58.9 -41.1 45.7 61.8 53.4 324 325 A L H <5S+ 0 0 1 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.895 109.8 55.3 -71.4 -41.2 43.2 64.1 51.5 325 326 A E H <5S+ 0 0 25 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.894 109.0 47.7 -59.4 -41.5 46.0 66.3 50.1 326 327 A E H <5S- 0 0 105 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.878 93.8-156.0 -67.4 -38.3 47.7 63.3 48.6 327 328 A G T <5 + 0 0 28 -4,-1.5 3,-0.2 -5,-0.2 -3,-0.1 0.841 55.6 115.1 66.3 37.3 44.5 62.1 47.1 328 329 A R S > -t 341 0D 1 -2,-0.4 3,-2.4 9,-0.3 4,-1.7 -0.197 32.5 -99.4 -70.6 161.6 36.1 57.3 50.0 332 333 A G H 3> S+ 0 0 3 9,-0.6 4,-1.8 -42,-0.5 6,-0.2 0.770 117.4 66.0 -51.1 -33.8 33.1 56.6 47.7 333 334 A D H 34 S+ 0 0 33 -43,-0.3 -1,-0.3 1,-0.2 4,-0.1 0.630 112.3 35.8 -67.7 -9.3 31.4 59.9 48.5 334 335 A V H <4 S+ 0 0 31 -3,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.773 133.3 20.6-109.3 -40.9 34.2 61.7 46.8 335 336 A V H < S- 0 0 31 -4,-1.7 3,-0.2 1,-0.3 -3,-0.2 0.148 116.3 -89.6-117.6 19.0 35.3 59.4 43.9 336 337 A G >X - 0 0 29 -4,-1.8 4,-3.0 -5,-0.3 3,-1.0 0.186 35.7 -94.8 86.8 149.0 32.1 57.3 43.4 337 338 A Y T 34 S+ 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