==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 14-SEP-05 2B0T . COMPND 2 MOLECULE: NADP ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM; . AUTHOR F.IMABAYASHI,S.AICH,L.PRASAD,L.T.DELBAERE . 735 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29471.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 544 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 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 . 51 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 284 38.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.2 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 1 1 1 0 2 3 2 1 0 4 2 0 1 1 4 2 0 0 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 3 3 0 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 PARALLEL BRIDGES PER LADDER . 1 1 4 2 1 1 2 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 . 2 0 3 0 0 0 0 0 1 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 2 A A 0 0 76 0, 0.0 32,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 155.6 52.4 10.4 20.1 2 3 A K E -a 33 0A 67 72,-0.4 2,-0.5 30,-0.2 74,-0.2 -0.993 360.0-142.4-138.7 145.1 51.5 7.2 21.9 3 4 A I E -a 34 0A 0 30,-3.5 32,-2.6 -2,-0.4 2,-0.6 -0.867 17.2-143.6-102.0 132.8 48.6 4.8 21.9 4 5 A I E -ab 35 77A 3 72,-2.8 74,-3.1 -2,-0.5 2,-0.7 -0.884 9.9-161.2 -99.9 120.9 47.7 3.3 25.2 5 6 A W E -ab 36 78A 0 30,-3.1 32,-1.1 -2,-0.6 2,-0.2 -0.902 23.0-126.7-101.6 110.8 46.5 -0.3 24.9 6 7 A T E -a 37 0A 0 72,-2.3 2,-0.7 -2,-0.7 32,-0.2 -0.372 10.6-145.1 -64.4 125.3 44.5 -1.2 28.0 7 8 A R E +a 38 0A 37 30,-3.1 32,-2.3 -2,-0.2 33,-0.2 -0.818 38.9 158.3 -87.6 117.8 45.7 -4.4 29.8 8 9 A T - 0 0 0 -2,-0.7 2,-0.3 30,-0.2 32,-0.2 0.276 31.8 -62.0-112.7-124.8 42.5 -5.9 31.1 9 10 A D S > S- 0 0 4 72,-0.6 4,-1.6 31,-0.1 5,-0.2 -0.842 72.5 -23.4-133.0 167.2 41.2 -9.3 32.3 10 11 A E H > S+ 0 0 10 700,-0.4 4,-2.1 -2,-0.3 3,-0.3 0.084 119.8 9.0 36.8-125.1 40.6 -12.9 31.2 11 12 A A H > S+ 0 0 0 569,-2.3 4,-2.5 570,-0.3 -1,-0.2 0.918 133.3 43.8 -51.7 -58.4 40.1 -13.5 27.4 12 13 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.822 111.1 58.0 -60.4 -28.2 41.1 -10.0 26.0 13 14 A L H X S+ 0 0 6 -4,-1.6 4,-1.2 -3,-0.3 -2,-0.2 0.944 107.8 45.6 -64.1 -48.2 44.0 -10.0 28.4 14 15 A L H >X S+ 0 0 3 -4,-2.1 3,-0.9 1,-0.2 4,-0.6 0.950 111.8 51.1 -59.0 -49.1 45.3 -13.2 26.9 15 16 A A H >X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 3,-1.4 0.881 103.3 61.6 -54.9 -39.9 44.8 -11.9 23.4 16 17 A T H 3X S+ 0 0 6 -4,-2.1 4,-2.0 1,-0.3 -1,-0.2 0.825 95.0 59.2 -57.2 -37.3 46.7 -8.8 24.3 17 18 A Y H << S+ 0 0 20 -4,-1.2 -1,-0.3 -3,-0.9 -2,-0.2 0.707 115.8 36.4 -66.6 -19.6 49.9 -10.7 25.0 18 19 A S H X S+ 0 0 4 -4,-2.9 4,-2.3 1,-0.2 3,-0.7 0.883 105.0 64.8 -79.7 -42.2 48.5 -8.9 19.5 20 21 A K H 3X S+ 0 0 33 -4,-2.0 4,-2.8 -5,-0.3 5,-0.2 0.875 98.2 55.0 -53.6 -43.4 50.0 -5.9 21.4 21 22 A P H 3> S+ 0 0 27 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.883 111.3 46.1 -58.9 -35.9 53.6 -6.8 20.5 22 23 A V H < S+ 0 0 2 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.906 112.9 53.9 -68.7 -43.6 53.8 -1.8 13.2 27 28 A A H ><>S+ 0 0 0 -4,-3.0 3,-2.2 -5,-0.3 5,-1.8 0.861 97.6 66.7 -59.4 -36.8 52.8 1.5 14.9 28 29 A A H ><5S+ 0 0 60 -4,-2.0 3,-1.7 1,-0.3 -1,-0.2 0.771 88.5 65.8 -57.0 -29.0 56.5 2.3 15.4 29 30 A T T <<5S+ 0 0 29 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.557 103.3 47.0 -72.3 -7.5 56.9 2.8 11.6 30 31 A A T < 5S- 0 0 7 -3,-2.2 -1,-0.3 2,-0.2 591,-0.2 0.137 126.2-102.4-114.5 13.8 54.6 5.7 11.8 31 32 A G T < 5S+ 0 0 58 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.798 79.1 137.4 70.3 29.8 56.4 7.2 14.8 32 33 A I < - 0 0 3 -5,-1.8 2,-0.3 -8,-0.1 -1,-0.2 -0.936 44.0-147.7-114.1 127.4 53.8 6.0 17.2 33 34 A E E -a 2 0A 113 -32,-2.2 -30,-3.5 -2,-0.5 2,-0.5 -0.684 8.6-156.4 -88.8 143.1 54.6 4.4 20.6 34 35 A V E +a 3 0A 0 -2,-0.3 2,-0.3 -32,-0.2 -30,-0.2 -0.981 18.4 171.1-123.8 120.1 52.2 1.8 21.9 35 36 A E E -a 4 0A 52 -32,-2.6 -30,-3.1 -2,-0.5 2,-0.2 -0.951 25.3-130.5-128.9 149.6 52.2 1.2 25.7 36 37 A T E -a 5 0A 53 -2,-0.3 2,-0.4 -32,-0.2 -30,-0.2 -0.632 14.4-164.4 -95.8 156.7 50.0 -0.9 28.0 37 38 A R E -a 6 0A 70 -32,-1.1 -30,-3.1 -2,-0.2 2,-0.8 -0.991 24.9-119.4-138.6 133.8 48.4 0.4 31.2 38 39 A D E +a 7 0A 51 -2,-0.4 25,-0.3 -32,-0.2 24,-0.3 -0.667 46.0 149.9 -86.2 107.2 46.9 -2.0 33.8 39 40 A I + 0 0 0 -32,-2.3 -1,-0.1 -2,-0.8 -31,-0.1 -0.010 32.1 137.4-118.3 26.5 43.2 -1.6 34.5 40 41 A S > - 0 0 2 -33,-0.2 4,-2.6 -32,-0.2 5,-0.2 -0.221 69.2-111.0 -66.4 161.8 42.7 -5.3 35.4 41 42 A L H > S+ 0 0 0 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.929 120.7 50.5 -61.2 -44.7 40.5 -6.1 38.4 42 43 A A H > S+ 0 0 5 669,-0.4 4,-2.2 1,-0.2 3,-0.3 0.933 112.3 46.2 -58.3 -49.2 43.7 -7.4 40.2 43 44 A G H > S+ 0 0 4 1,-0.2 4,-1.8 668,-0.2 -1,-0.2 0.881 111.1 51.2 -62.6 -40.4 45.6 -4.2 39.4 44 45 A R H < S+ 0 0 11 -4,-2.6 4,-0.4 2,-0.2 -1,-0.2 0.755 108.5 53.4 -70.5 -23.4 42.7 -1.9 40.4 45 46 A I H >X S+ 0 0 0 -4,-1.5 3,-1.6 -3,-0.3 4,-0.6 0.949 109.3 46.8 -73.4 -49.7 42.4 -3.8 43.7 46 47 A L H >< S+ 0 0 9 -4,-2.2 3,-1.0 1,-0.3 -2,-0.2 0.841 102.8 65.9 -60.1 -32.6 46.1 -3.3 44.5 47 48 A A T 3< S+ 0 0 15 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.736 97.8 55.6 -61.4 -23.1 45.7 0.4 43.6 48 49 A Q T <4 S+ 0 0 47 -3,-1.6 -1,-0.2 -4,-0.4 -2,-0.2 0.687 109.9 41.5 -84.2 -21.7 43.4 0.8 46.6 49 50 A F X< + 0 0 0 -3,-1.0 3,-1.7 -4,-0.6 4,-0.2 -0.382 58.5 146.1-125.7 57.3 45.7 -0.4 49.3 50 51 A P G > S+ 0 0 57 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.849 72.4 64.0 -60.9 -31.4 49.2 1.0 48.6 51 52 A E G 3 S+ 0 0 107 1,-0.3 -2,-0.1 -3,-0.2 -3,-0.0 0.589 99.5 54.3 -69.2 -7.9 49.9 1.2 52.3 52 53 A R G < S+ 0 0 76 -3,-1.7 51,-0.5 -6,-0.2 2,-0.3 0.403 97.9 80.7-105.3 2.5 49.6 -2.5 52.6 53 54 A L S < S- 0 0 14 -3,-1.6 49,-0.1 -4,-0.2 2,-0.1 -0.832 78.3-118.0-114.4 147.8 52.2 -3.3 49.9 54 55 A T >> - 0 0 86 -2,-0.3 3,-1.7 1,-0.1 4,-1.6 -0.345 43.9 -96.7 -73.3 161.0 56.0 -3.3 50.0 55 56 A E T 34 S+ 0 0 136 1,-0.3 -1,-0.1 2,-0.2 3,-0.0 0.834 125.8 50.2 -50.1 -39.1 57.8 -0.8 47.7 56 57 A D T 34 S+ 0 0 163 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.687 109.5 53.0 -75.5 -16.9 58.3 -3.4 45.0 57 58 A Q T <4 S+ 0 0 38 -3,-1.7 -2,-0.2 -7,-0.1 -1,-0.2 0.810 79.4 109.3 -86.7 -32.9 54.6 -4.4 45.1 58 59 A K < - 0 0 88 -4,-1.6 -11,-0.1 1,-0.1 -12,-0.0 -0.127 41.3-176.5 -48.0 135.4 53.0 -1.0 44.7 59 60 A V - 0 0 68 1,-0.3 3,-0.2 -13,-0.2 2,-0.2 0.424 25.6-141.7-115.5 -3.2 51.3 -0.5 41.3 60 61 A G - 0 0 46 -14,-0.2 -1,-0.3 1,-0.2 2,-0.2 -0.514 43.2 -62.9 75.6-145.7 50.2 3.1 41.6 61 62 A N > + 0 0 57 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.646 49.8 174.5-145.0 82.7 46.8 3.9 40.0 62 63 A A H > S+ 0 0 18 -24,-0.3 4,-2.3 -3,-0.2 5,-0.2 0.903 81.7 52.5 -55.6 -45.9 46.7 3.3 36.3 63 64 A L H > S+ 0 0 18 -25,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.924 110.5 46.8 -58.5 -47.1 42.9 4.1 36.0 64 65 A A H > S+ 0 0 45 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.911 112.3 51.5 -60.5 -43.2 43.2 7.4 37.8 65 66 A E H X S+ 0 0 114 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.863 108.9 50.2 -62.9 -35.9 46.2 8.2 35.6 66 67 A L H X S+ 0 0 4 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.821 105.6 57.0 -70.9 -32.4 44.2 7.3 32.4 67 68 A G H < S+ 0 0 4 -4,-1.9 4,-0.4 -5,-0.2 -2,-0.2 0.907 109.9 45.2 -63.7 -40.1 41.4 9.6 33.7 68 69 A E H >< S+ 0 0 127 -4,-1.8 3,-1.1 1,-0.2 -2,-0.2 0.909 112.2 50.1 -68.5 -43.8 43.9 12.4 33.8 69 70 A L H >< S+ 0 0 43 -4,-2.2 3,-2.2 1,-0.3 6,-0.5 0.868 102.8 62.2 -61.5 -38.3 45.3 11.6 30.3 70 71 A A T 3< S+ 0 0 0 -4,-2.4 498,-0.7 1,-0.3 500,-0.3 0.692 98.0 58.2 -61.4 -19.9 41.8 11.5 28.9 71 72 A K T < S+ 0 0 79 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.328 99.8 72.9 -93.5 7.7 41.5 15.2 29.9 72 73 A T S X S- 0 0 44 -3,-2.2 3,-1.3 1,-0.1 498,-0.3 -0.821 87.3-117.7-120.0 160.3 44.5 16.1 27.7 73 74 A P T 3 S+ 0 0 74 0, 0.0 498,-0.1 0, 0.0 -1,-0.1 0.763 108.0 70.2 -64.8 -26.2 45.0 16.3 23.9 74 75 A E T 3 S+ 0 0 131 496,-0.1 -72,-0.4 -5,-0.1 2,-0.2 0.596 72.0 121.2 -68.2 -13.3 47.6 13.6 24.0 75 76 A A < + 0 0 0 -3,-1.3 496,-2.6 -6,-0.5 2,-0.3 -0.356 21.6 153.7 -63.9 120.8 45.0 10.9 24.8 76 77 A N E + c 0 571A 0 -74,-0.2 -72,-2.8 -2,-0.2 2,-0.5 -0.793 20.8 173.2-144.4 94.4 44.7 8.0 22.4 77 78 A I E -bc 4 572A 0 494,-2.7 496,-3.3 -2,-0.3 2,-0.7 -0.932 25.7-158.2-117.5 125.7 43.3 5.1 24.3 78 79 A I E -bc 5 573A 0 -74,-3.1 -72,-2.3 -2,-0.5 2,-0.6 -0.892 20.1-158.8-100.9 112.6 42.2 1.7 23.0 79 80 A K E - c 0 574A 8 494,-2.1 496,-2.7 -2,-0.7 497,-0.5 -0.842 6.8-167.5-100.2 114.1 39.9 0.2 25.5 80 81 A L - 0 0 0 -2,-0.6 500,-0.1 494,-0.2 494,-0.0 -0.578 39.0 -78.0 -96.0 159.7 39.3 -3.6 25.6 81 82 A P + 0 0 5 0, 0.0 -72,-0.6 0, 0.0 2,-0.3 -0.214 57.7 176.4 -55.2 144.2 36.5 -5.5 27.5 82 83 A N - 0 0 17 496,-0.3 2,-0.4 -74,-0.2 498,-0.2 -0.846 34.0 -77.3-141.8 177.9 37.2 -5.9 31.2 83 84 A I - 0 0 4 -2,-0.3 2,-1.0 496,-0.1 496,-0.0 -0.686 22.4-162.4 -86.6 127.7 35.6 -7.2 34.4 84 85 A S - 0 0 60 -2,-0.4 45,-0.2 45,-0.1 43,-0.1 -0.866 43.5-125.1-105.6 87.1 33.0 -5.1 36.1 85 86 A A - 0 0 3 -2,-1.0 43,-2.6 43,-0.5 2,-0.2 0.043 24.9-159.5 -44.2 133.9 33.4 -7.1 39.3 86 87 A S > - 0 0 51 41,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.589 42.1 -97.6-101.4 169.1 30.6 -8.9 41.1 87 88 A V H > S+ 0 0 55 -2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.925 125.2 51.5 -57.8 -44.0 31.2 -9.8 44.8 88 89 A P H > S+ 0 0 88 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.904 111.9 45.5 -60.5 -41.8 32.2 -13.3 43.9 89 90 A Q H > S+ 0 0 46 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.928 113.1 51.0 -65.1 -45.7 34.8 -12.1 41.4 90 91 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.944 112.2 46.3 -55.6 -51.3 36.1 -9.5 43.9 91 92 A K H X S+ 0 0 77 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.906 112.2 51.0 -59.6 -43.4 36.4 -12.2 46.6 92 93 A A H X S+ 0 0 40 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.893 111.5 46.6 -62.9 -41.6 38.1 -14.6 44.2 93 94 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.877 109.8 54.8 -68.5 -37.7 40.7 -12.0 43.1 94 95 A I H X S+ 0 0 4 -4,-2.3 4,-2.4 -5,-0.2 10,-0.2 0.940 110.0 46.1 -59.3 -48.5 41.3 -10.9 46.7 95 96 A K H X S+ 0 0 121 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.897 112.7 49.2 -62.1 -44.4 42.2 -14.5 47.7 96 97 A E H X S+ 0 0 28 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.930 112.2 48.8 -61.9 -46.3 44.4 -15.1 44.7 97 98 A L H <>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 -2,-0.2 0.892 111.5 49.3 -61.4 -40.7 46.3 -11.8 45.4 98 99 A Q H ><5S+ 0 0 52 -4,-2.4 3,-2.4 1,-0.2 -2,-0.2 0.939 108.3 53.5 -64.4 -44.4 46.7 -12.8 49.0 99 100 A D H 3<5S+ 0 0 116 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.787 105.4 55.8 -60.2 -26.7 48.0 -16.2 48.0 100 101 A Q T 3<5S- 0 0 72 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.386 130.1 -95.3 -87.5 5.1 50.5 -14.4 45.8 101 102 A G T < 5S+ 0 0 47 -3,-2.4 2,-0.8 1,-0.3 -3,-0.2 0.415 79.9 136.6 101.4 -4.9 51.8 -12.4 48.8 102 103 A Y < - 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0 0 0 -3,-1.8 4,-1.4 -32,-0.2 -1,-0.4 -0.047 38.2 -71.6 90.0 166.3 7.5 -8.8 38.1 294 295 A L H > S+ 0 0 0 42,-3.1 4,-3.0 1,-0.2 43,-0.2 0.836 129.4 61.1 -64.2 -33.8 4.8 -11.5 38.3 295 296 A A H > S+ 0 0 36 42,-1.6 4,-2.5 1,-0.2 5,-0.3 0.921 101.7 50.3 -59.5 -47.0 7.5 -13.9 39.5 296 297 A A H X S+ 0 0 34 -4,-0.7 4,-1.2 41,-0.6 -1,-0.2 0.882 113.4 48.3 -58.5 -39.3 8.1 -11.8 42.6 297 298 A I H >X S+ 0 0 1 -4,-1.4 4,-0.8 2,-0.2 3,-0.6 0.979 110.9 47.3 -64.5 -59.6 4.4 -11.8 43.2 298 299 A L H >X S+ 0 0 47 -4,-3.0 3,-0.9 1,-0.3 4,-0.6 0.876 112.5 49.5 -51.1 -45.6 3.8 -15.6 42.7 299 300 A S H >< S+ 0 0 73 -4,-2.5 3,-0.6 1,-0.2 -1,-0.3 0.830 109.2 54.0 -65.7 -30.8 6.7 -16.5 45.0 300 301 A G H X< S+ 0 0 17 -4,-1.2 3,-0.7 -3,-0.6 -1,-0.2 0.587 92.8 71.6 -79.7 -10.8 5.4 -14.1 47.6 301 302 A L H X< S+ 0 0 2 -3,-0.9 3,-2.5 -4,-0.8 -1,-0.2 0.785 81.2 71.5 -74.1 -28.0 2.0 -15.7 47.6 302 303 A E T << S+ 0 0 155 -4,-0.6 -1,-0.3 -3,-0.6 -2,-0.1 0.193 95.0 58.8 -72.7 19.6 3.4 -18.8 49.4 303 304 A S T < S+ 0 0 103 -3,-0.7 2,-0.3 4,-0.0 -1,-0.3 0.313 91.9 84.2-125.7 -2.8 3.6 -16.4 52.3 304 305 A L S X S- 0 0 39 -3,-2.5 3,-2.1 1,-0.1 4,-0.3 -0.834 78.3-129.0-109.1 144.1 -0.1 -15.6 52.5 305 306 A D T 3 S+ 0 0 175 -2,-0.3 3,-0.3 1,-0.3 -1,-0.1 0.869 115.8 35.9 -53.9 -40.0 -2.9 -17.5 54.2 306 307 A N T >> S+ 0 0 30 1,-0.2 4,-2.5 2,-0.1 3,-0.5 -0.070 80.9 126.1-105.1 31.9 -4.9 -17.5 51.0 307 308 A G H <> S+ 0 0 2 -3,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.887 72.7 50.9 -56.3 -43.2 -1.8 -17.8 48.7 308 309 A E H 3> S+ 0 0 123 -3,-0.3 4,-0.8 -4,-0.3 -1,-0.2 0.780 111.1 50.1 -67.0 -27.3 -3.2 -20.8 46.9 309 310 A E H X> S+ 0 0 104 -3,-0.5 4,-1.4 2,-0.2 3,-0.6 0.957 113.9 41.9 -73.9 -54.4 -6.5 -18.9 46.3 310 311 A I H 3X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 3,-0.3 0.882 110.4 59.2 -59.8 -39.1 -4.8 -15.8 44.9 311 312 A K H 3X S+ 0 0 52 -4,-2.6 4,-1.7 -5,-0.3 -1,-0.2 0.814 104.7 50.2 -61.0 -31.0 -2.4 -18.0 42.9 312 313 A A H > -U 333 0G 52 5,-2.5 5,-3.4 1,-0.1 3,-0.9 -0.743 61.1-178.4-152.7 96.5 10.9 -18.7 28.1 329 330 A S G > 5S+ 0 0 28 1,-0.2 3,-1.2 3,-0.2 -1,-0.1 0.866 83.0 64.7 -65.8 -36.4 8.0 -21.0 27.1 330 331 A A G 3 5S+ 0 0 95 1,-0.3 -1,-0.2 2,-0.1 31,-0.0 0.731 116.0 30.6 -59.1 -23.1 9.8 -24.1 28.5 331 332 A R G < 5S- 0 0 197 -3,-0.9 -1,-0.3 2,-0.1 -2,-0.2 0.274 113.7-113.8-116.5 5.7 9.5 -22.6 32.0 332 333 A G T < 5 + 0 0 38 -3,-1.2 2,-0.7 -4,-0.3 -3,-0.2 0.808 58.9 161.0 65.8 30.7 6.3 -20.6 31.4 333 334 A I E < -U 328 0G 36 -5,-3.4 -6,-2.9 2,-0.0 -5,-2.5 -0.771 17.8-168.4 -91.4 114.0 8.1 -17.3 31.7 334 335 A T E >> -U 326 0G 10 -2,-0.7 3,-1.6 -8,-0.3 4,-0.5 -0.374 41.3 -94.6 -94.1 175.0 6.2 -14.4 30.2 335 336 A N T 34 S+ 0 0 0 -10,-2.0 7,-0.3 1,-0.3 3,-0.2 0.784 125.1 54.3 -56.1 -29.2 7.0 -10.8 29.3 336 337 A L T 34 S+ 0 0 0 -11,-0.2 -42,-3.1 1,-0.2 -1,-0.3 0.490 85.6 81.0 -88.8 -5.9 5.5 -10.0 32.8 337 338 A H T <4 S+ 0 0 27 -3,-1.6 -42,-1.6 -44,-0.3 -41,-0.6 0.937 102.5 18.7 -68.7 -49.0 7.6 -12.3 35.0 338 339 A V >X - 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0 0 23 0, 0.0 8,-0.3 0, 0.0 2,-0.2 -0.249 47.5-138.6 -59.2 139.6 38.9 -17.8 15.7 643 644 A S - 0 0 25 6,-3.4 8,-0.2 2,-0.2 5,-0.1 -0.555 13.3-130.3 -87.9 163.1 37.1 -21.2 15.4 644 645 A R S S+ 0 0 169 -2,-0.2 2,-0.3 6,-0.1 -49,-0.1 0.629 81.8 82.3 -88.7 -14.9 35.4 -22.4 18.6 645 646 A K S > S- 0 0 124 4,-0.1 3,-1.3 1,-0.1 -2,-0.2 -0.714 81.5-112.9-100.6 143.3 37.0 -25.9 18.3 646 647 A V T 3 S+ 0 0 46 -2,-0.3 3,-0.1 1,-0.2 -53,-0.1 -0.294 101.5 36.0 -65.8 150.2 40.5 -27.1 19.3 647 648 A G T 3 S+ 0 0 43 1,-0.4 2,-0.2 51,-0.2 -1,-0.2 0.352 105.9 92.0 86.5 -8.0 42.8 -28.1 16.6 648 649 A E S < S- 0 0 81 -3,-1.3 -1,-0.4 1,-0.1 5,-0.1 -0.722 94.6 -62.7-114.7 168.1 41.4 -25.3 14.5 649 650 A I + 0 0 35 -2,-0.2 -6,-3.4 -3,-0.1 2,-0.2 -0.170 61.2 178.2 -50.8 131.2 42.4 -21.7 14.0 650 651 A D > - 0 0 0 -8,-0.3 4,-2.5 47,-0.1 3,-0.3 -0.547 47.7 -66.1-123.5-167.9 42.2 -19.7 17.3 651 652 A N H > S+ 0 0 0 -57,-3.3 4,-1.8 1,-0.2 5,-0.1 0.884 131.2 48.7 -48.8 -47.5 42.9 -16.2 18.5 652 653 A R H > S+ 0 0 4 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.882 111.1 50.6 -63.1 -39.3 46.7 -16.5 18.0 653 654 A G H > S+ 0 0 4 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.893 107.1 53.3 -66.4 -39.5 46.2 -17.9 14.5 654 655 A S H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.891 107.3 52.9 -62.8 -36.8 43.9 -15.0 13.6 655 656 A H H X S+ 0 0 0 -4,-1.8 4,-2.6 -5,-0.2 -1,-0.2 0.900 107.9 50.7 -64.2 -42.6 46.6 -12.5 14.7 656 657 A F H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.959 112.9 44.2 -60.6 -52.8 49.2 -14.1 12.5 657 658 A W H X S+ 0 0 36 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.881 113.3 50.8 -61.9 -38.3 47.0 -14.0 9.4 658 659 A L H X S+ 0 0 2 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.946 112.1 48.6 -63.0 -45.3 45.9 -10.5 10.0 659 660 A T H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.896 111.4 49.3 -60.2 -42.6 49.5 -9.5 10.5 660 661 A K H X S+ 0 0 14 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.944 113.9 45.0 -62.2 -49.3 50.5 -11.3 7.2 661 662 A F H X S+ 0 0 3 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.850 112.7 52.5 -63.1 -36.2 47.7 -9.6 5.3 662 663 A W H X S+ 0 0 3 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.916 109.8 47.2 -67.5 -44.6 48.6 -6.2 6.9 663 664 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 20,-0.3 0.920 110.6 54.4 -62.5 -43.2 52.3 -6.5 5.9 664 665 A D H X S+ 0 0 42 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.952 109.4 46.0 -54.4 -54.4 51.2 -7.5 2.4 665 666 A E H X S+ 0 0 58 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.875 112.6 51.0 -57.4 -41.0 49.0 -4.4 1.9 666 667 A L H < S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.870 112.5 45.7 -66.4 -36.4 51.7 -2.2 3.3 667 668 A A H < S+ 0 0 33 -4,-2.5 -2,-0.2 12,-0.3 -1,-0.2 0.801 116.8 46.7 -75.5 -27.4 54.3 -3.6 0.9 668 669 A A H < S+ 0 0 70 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.743 90.5 96.4 -85.8 -26.9 51.9 -3.3 -1.9 669 670 A Q < - 0 0 27 -4,-2.2 7,-0.1 -5,-0.2 3,-0.0 -0.287 55.1-160.2 -66.4 150.4 50.6 0.2 -1.3 670 671 A T + 0 0 124 1,-0.1 3,-0.3 6,-0.0 -1,-0.1 0.254 69.6 90.0-115.9 11.3 52.2 3.1 -3.3 671 672 A E S S+ 0 0 153 1,-0.3 2,-0.4 2,-0.1 -1,-0.1 0.842 99.7 28.4 -75.2 -33.6 51.3 6.1 -1.1 672 673 A D > - 0 0 22 -6,-0.2 4,-2.6 1,-0.1 -1,-0.3 -0.889 62.7-172.4-133.3 101.4 54.5 5.8 0.9 673 674 A A H > S+ 0 0 78 -2,-0.4 4,-2.4 -3,-0.3 5,-0.1 0.842 88.7 55.5 -60.4 -34.3 57.5 4.2 -0.7 674 675 A D H > S+ 0 0 115 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.958 109.4 43.1 -65.4 -51.5 59.4 4.2 2.6 675 676 A L H > S+ 0 0 1 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.926 113.3 54.6 -60.0 -41.3 56.7 2.3 4.4 676 677 A A H X S+ 0 0 17 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.914 109.6 47.0 -56.6 -43.9 56.5 0.0 1.4 677 678 A A H < S+ 0 0 67 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.844 110.6 52.4 -67.4 -35.2 60.2 -0.6 1.6 678 679 A T H < S+ 0 0 64 -4,-2.3 4,-0.4 1,-0.2 -2,-0.2 0.889 116.2 38.5 -69.8 -37.4 60.1 -1.3 5.3 679 680 A F H X S+ 0 0 0 -4,-2.4 4,-3.1 -13,-0.2 5,-0.3 0.603 92.8 83.6 -90.9 -12.4 57.3 -3.9 5.0 680 681 A A H X S+ 0 0 47 -4,-1.5 4,-2.3 -5,-0.2 -1,-0.2 0.932 97.8 41.9 -55.9 -47.5 58.4 -5.6 1.8 681 682 A P H > S+ 0 0 77 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.816 114.4 52.1 -69.5 -31.1 60.9 -7.9 3.8 682 683 A V H > S+ 0 0 14 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.941 112.4 44.2 -69.1 -48.5 58.4 -8.4 6.6 683 684 A A H X S+ 0 0 7 -4,-3.1 4,-2.2 -20,-0.3 5,-0.2 0.925 113.4 52.9 -60.0 -44.5 55.7 -9.5 4.2 684 685 A E H X S+ 0 0 113 -4,-2.3 4,-2.2 -5,-0.3 5,-0.2 0.950 112.0 44.5 -54.8 -53.1 58.3 -11.6 2.4 685 686 A A H X S+ 0 0 29 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.874 113.3 49.2 -61.5 -42.4 59.3 -13.3 5.6 686 687 A L H X S+ 0 0 1 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.831 111.6 52.5 -67.7 -31.0 55.7 -13.9 6.8 687 688 A N H < S+ 0 0 90 -4,-2.2 4,-0.4 -5,-0.2 3,-0.4 0.914 108.8 44.6 -73.4 -45.6 54.8 -15.4 3.4 688 689 A T H < S+ 0 0 91 -4,-2.2 3,-0.3 1,-0.2 4,-0.3 0.876 122.8 39.1 -69.1 -32.9 57.5 -18.0 3.1 689 690 A G H X S+ 0 0 1 -4,-1.7 4,-3.2 -5,-0.2 5,-0.3 0.447 86.6 99.2 -95.5 0.2 57.0 -19.1 6.7 690 691 A A H X S+ 0 0 7 -4,-0.6 4,-2.8 -3,-0.4 5,-0.2 0.887 82.4 50.7 -51.8 -47.7 53.2 -18.8 6.7 691 692 A A H > S+ 0 0 75 -4,-0.4 4,-1.5 -3,-0.3 -1,-0.2 0.920 115.8 41.8 -59.9 -44.7 52.7 -22.5 6.2 692 693 A D H > S+ 0 0 101 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.895 116.0 48.0 -71.4 -39.4 55.1 -23.4 9.1 693 694 A I H X S+ 0 0 0 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.935 111.1 50.4 -66.3 -45.9 53.8 -20.8 11.4 694 695 A D H < S+ 0 0 46 -4,-2.8 4,-0.4 -5,-0.3 -1,-0.2 0.865 112.6 47.1 -59.8 -39.1 50.1 -21.6 10.8 695 696 A A H >X S+ 0 0 55 -4,-1.5 4,-2.2 -5,-0.2 3,-1.2 0.917 110.9 51.5 -68.9 -44.1 50.8 -25.3 11.5 696 697 A A H 3X S+ 0 0 33 -4,-2.3 4,-1.6 1,-0.3 -2,-0.2 0.848 105.8 55.9 -60.8 -36.6 52.8 -24.6 14.6 697 698 A L H 3< S+ 0 0 7 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.601 110.9 44.2 -73.6 -11.6 49.9 -22.4 15.9 698 699 A L H X4 S+ 0 0 58 -3,-1.2 3,-0.9 -4,-0.4 -2,-0.2 0.751 108.1 59.4 -96.9 -33.0 47.6 -25.4 15.6 699 700 A A H 3< S+ 0 0 76 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.1 0.847 94.5 62.4 -63.8 -38.0 50.1 -27.8 17.1 700 701 A V T 3< S+ 0 0 47 -4,-1.6 3,-0.4 -5,-0.1 -1,-0.2 0.737 90.8 88.5 -61.9 -22.2 50.3 -25.9 20.4 701 702 A Q < + 0 0 19 -3,-0.9 -109,-0.2 1,-0.2 -108,-0.1 -0.325 58.2 65.4 -75.6 158.4 46.6 -26.6 21.0 702 703 A G S S+ 0 0 47 -111,-3.0 2,-0.2 1,-0.2 -1,-0.2 -0.258 80.3 60.2 132.0 -53.4 45.4 -29.8 22.7 703 704 A G S S- 0 0 41 -3,-0.4 -1,-0.2 1,-0.2 -111,-0.0 -0.573 85.9 -65.2-114.5 176.4 46.3 -30.1 26.4 704 705 A A - 0 0 92 -113,-0.2 2,-0.4 -2,-0.2 -114,-0.2 -0.136 47.5-158.6 -52.0 145.9 46.0 -28.5 29.8 705 706 A T - 0 0 30 -116,-2.7 2,-0.6 -117,-0.0 -113,-0.1 -0.983 9.4-143.2-133.1 141.8 47.7 -25.2 30.2 706 707 A D + 0 0 95 -2,-0.4 15,-0.1 1,-0.1 -117,-0.0 -0.918 14.9 179.9-111.2 112.5 48.9 -23.4 33.4 707 708 A L - 0 0 6 -2,-0.6 7,-2.7 2,-0.2 11,-0.3 0.550 44.1-123.2 -85.3 -7.9 48.5 -19.6 33.5 708 709 A G S S- 0 0 25 5,-0.2 2,-0.3 9,-0.1 7,-0.1 0.666 82.2 -5.3 74.0 16.4 50.0 -19.4 37.0 709 710 A G - 0 0 25 4,-0.1 -2,-0.2 5,-0.1 5,-0.1 -0.960 64.0-126.3 156.7-169.3 46.9 -17.7 38.2 710 711 A Y S S+ 0 0 51 -2,-0.3 -700,-0.4 3,-0.1 -1,-0.1 0.502 101.7 21.7-135.6 -61.1 43.6 -16.3 36.9 711 712 A Y S S+ 0 0 35 1,-0.3 -669,-0.4 -619,-0.1 -668,-0.2 0.724 143.0 29.2 -84.3 -23.4 43.0 -12.7 37.9 712 713 A S S S- 0 0 25 -670,-0.1 -1,-0.3 -671,-0.1 3,-0.1 -0.556 88.6-178.5-133.3 65.0 46.7 -12.3 38.4 713 714 A P - 0 0 11 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.162 38.8 -89.0 -63.1 162.4 48.3 -14.7 35.9 714 715 A N > - 0 0 56 -7,-2.7 4,-2.4 1,-0.1 5,-0.2 -0.649 28.8-142.9 -80.1 123.4 52.0 -15.2 35.7 715 716 A E H > S+ 0 0 90 -2,-0.5 4,-1.9 1,-0.2 5,-0.2 0.847 98.2 47.8 -49.5 -47.3 53.6 -12.8 33.3 716 717 A E H > S+ 0 0 129 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.879 112.7 47.7 -67.7 -40.1 56.2 -15.3 32.0 717 718 A K H > S+ 0 0 79 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.896 111.3 51.1 -67.8 -40.8 53.8 -18.1 31.5 718 719 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 -11,-0.3 5,-0.2 0.921 111.6 47.1 -60.9 -47.4 51.3 -15.9 29.6 719 720 A T H X S+ 0 0 58 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.931 113.2 48.2 -60.6 -47.2 53.9 -14.6 27.2 720 721 A N H < S+ 0 0 122 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.869 116.5 43.9 -61.9 -38.9 55.2 -18.1 26.6 721 722 A I H < S+ 0 0 21 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.905 118.0 42.1 -74.0 -43.4 51.7 -19.4 26.0 722 723 A M H < S+ 0 0 3 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.662 122.5 36.9 -82.4 -16.7 50.5 -16.5 23.8 723 724 A R S < S+ 0 0 48 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.1 -0.459 72.3 145.9-130.2 60.4 53.6 -16.0 21.7 724 725 A P + 0 0 48 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.591 47.4 80.7 -75.1 -13.0 54.7 -19.7 21.2 725 726 A V >> - 0 0 12 1,-0.2 4,-2.6 -3,-0.1 3,-0.8 -0.806 54.0-170.9-105.1 102.5 56.2 -19.6 17.7 726 727 A A H 3> S+ 0 0 71 -2,-0.8 4,-2.6 1,-0.2 5,-0.2 0.833 85.6 61.6 -54.7 -37.4 59.7 -18.2 17.6 727 728 A Q H 3> S+ 0 0 85 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.902 111.6 38.5 -57.9 -41.7 59.7 -18.0 13.8 728 729 A F H X> S+ 0 0 13 -3,-0.8 4,-2.0 2,-0.2 3,-0.7 0.952 114.6 52.8 -73.7 -52.1 56.8 -15.5 14.0 729 730 A N H 3X S+ 0 0 26 -4,-2.6 4,-2.9 1,-0.3 5,-0.2 0.850 106.8 54.2 -53.6 -38.3 58.0 -13.6 17.0 730 731 A E H 3X S+ 0 0 117 -4,-2.6 4,-1.6 -5,-0.2 -1,-0.3 0.841 105.6 51.2 -68.8 -32.9 61.4 -13.0 15.4 731 732 A I H < S+ 0 0 5 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.917 112.1 50.9 -64.4 -47.7 57.9 -9.1 14.5 733 734 A D H 3< S+ 0 0 93 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.828 103.5 60.3 -61.7 -33.2 60.8 -8.2 16.9 734 735 A A H 3< 0 0 76 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.778 360.0 360.0 -65.7 -28.4 63.1 -7.4 13.9 735 736 A L << 0 0 60 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.977 360.0 360.0 -60.4 360.0 60.7 -4.7 12.8