==== 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 PHOSPHOTRANSFERASE 06-DEC-95 1DIK . COMPND 2 MOLECULE: PYRUVATE PHOSPHATE DIKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM SYMBIOSUM; . AUTHOR O.HERZBERG,C.C.H.CHEN . 869 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33865.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 643 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 53 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 2 0.2 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 . 45 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 323 37.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.0 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 3 3 2 3 0 8 1 0 2 3 0 4 0 4 2 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 6 3 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 0 PARALLEL BRIDGES PER LADDER . 2 3 5 1 2 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 . 1 1 0 2 0 0 1 1 0 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 80 0, 0.0 59,-0.0 0, 0.0 58,-0.0 0.000 360.0 360.0 360.0 149.6 12.7 36.0 -36.7 2 3 A K + 0 0 124 57,-0.1 3,-0.1 1,-0.1 58,-0.1 0.994 360.0 146.0 62.7 66.4 16.4 35.2 -35.9 3 4 A W + 0 0 33 56,-0.2 39,-2.3 1,-0.1 2,-0.3 0.412 67.3 52.5-101.3 -8.8 16.4 31.5 -36.0 4 5 A V E -A 41 0A 15 37,-0.3 2,-0.4 41,-0.0 37,-0.2 -0.988 64.5-170.8-134.7 135.6 19.9 31.7 -37.4 5 6 A Y E -A 40 0A 36 35,-2.3 35,-3.1 -2,-0.3 5,-0.1 -0.993 20.7-132.2-129.0 135.2 23.1 33.5 -36.1 6 7 A K E -A 39 0A 50 -2,-0.4 3,-0.4 33,-0.2 33,-0.2 -0.353 34.8-109.6 -72.9 165.4 26.4 34.0 -37.8 7 8 A F S > S+ 0 0 1 31,-1.7 3,-1.1 1,-0.2 23,-0.2 0.922 122.4 49.3 -62.1 -40.6 29.4 33.1 -35.6 8 9 A E T 3 S+ 0 0 105 1,-0.3 -1,-0.2 30,-0.2 31,-0.1 0.624 101.5 65.2 -71.0 -20.6 30.3 36.8 -35.3 9 10 A E T 3 S+ 0 0 100 -3,-0.4 -1,-0.3 2,-0.0 2,-0.2 0.045 102.3 62.9 -87.6 17.4 26.7 37.5 -34.4 10 11 A G < - 0 0 7 -3,-1.1 2,-0.3 16,-0.1 13,-0.1 -0.772 58.5-164.5-133.5-178.5 27.1 35.5 -31.2 11 12 A N > - 0 0 48 -2,-0.2 3,-0.8 18,-0.0 7,-0.2 -0.943 44.0 -95.8-160.5 164.6 29.0 35.4 -27.9 12 13 A A G > S+ 0 0 33 -2,-0.3 3,-0.5 1,-0.2 11,-0.2 0.768 115.6 68.2 -59.9 -27.0 29.6 32.8 -25.2 13 14 A S G 3 S+ 0 0 98 1,-0.3 2,-0.9 10,-0.1 3,-0.5 0.805 86.7 65.1 -62.9 -37.1 26.6 34.3 -23.2 14 15 A M G X> + 0 0 58 -3,-0.8 4,-3.3 1,-0.2 3,-0.6 -0.165 63.0 136.0 -86.6 49.9 24.0 33.1 -25.6 15 16 A R H <> + 0 0 74 -2,-0.9 4,-1.4 -3,-0.5 -1,-0.2 0.737 67.5 53.4 -66.9 -29.7 24.7 29.5 -24.9 16 17 A N H 34 S+ 0 0 85 -3,-0.5 -1,-0.3 2,-0.2 27,-0.2 0.736 116.0 40.1 -80.2 -19.6 21.1 28.5 -24.7 17 18 A L H <4 S+ 0 0 31 -3,-0.6 26,-2.0 2,-0.1 -2,-0.2 0.935 130.6 28.0 -83.4 -59.3 20.4 30.0 -28.1 18 19 A L H X S- 0 0 1 -4,-3.3 4,-0.9 -7,-0.2 -3,-0.2 0.447 105.8-131.1 -85.6 -0.8 23.6 28.8 -29.6 19 20 A G H X - 0 0 0 -4,-1.4 4,-2.1 -5,-0.2 5,-0.4 0.072 40.6 -67.1 69.6 168.5 24.2 25.7 -27.6 20 21 A G H > S+ 0 0 2 74,-3.4 4,-1.6 1,-0.2 5,-0.2 0.981 138.1 41.8 -54.5 -60.3 27.6 24.9 -26.0 21 22 A K H > S+ 0 0 19 73,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.857 113.3 54.7 -54.5 -44.4 29.3 24.4 -29.3 22 23 A G H X S+ 0 0 0 -4,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.946 109.1 41.9 -58.4 -60.2 27.7 27.4 -30.9 23 24 A C H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.790 115.4 54.5 -61.1 -27.5 28.5 30.2 -28.4 24 25 A N H X S+ 0 0 4 -4,-1.6 4,-2.7 -5,-0.4 5,-0.2 0.934 108.2 46.4 -71.3 -42.8 32.0 28.6 -28.3 25 26 A L H X S+ 0 0 2 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.908 117.4 46.8 -62.5 -36.5 32.5 28.8 -32.1 26 27 A A H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.933 109.9 51.3 -67.6 -50.5 31.1 32.3 -31.8 27 28 A E H X S+ 0 0 25 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.920 112.8 45.7 -52.1 -53.1 33.4 33.2 -28.9 28 29 A M H X>S+ 0 0 0 -4,-2.7 5,-1.9 2,-0.3 4,-0.6 0.868 108.2 55.8 -60.9 -43.5 36.5 32.0 -30.8 29 30 A T H ><5S+ 0 0 24 -4,-2.1 3,-1.5 -5,-0.2 -1,-0.2 0.955 110.6 46.9 -53.4 -46.9 35.4 33.8 -33.9 30 31 A I H 3<5S+ 0 0 88 -4,-2.8 -2,-0.3 1,-0.3 -1,-0.2 0.909 103.3 61.4 -60.2 -41.4 35.3 36.8 -31.6 31 32 A L H 3<5S- 0 0 40 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.597 116.3-116.3 -61.8 -10.5 38.8 35.8 -30.3 32 33 A G T <<5 + 0 0 67 -3,-1.5 -3,-0.2 -4,-0.6 -2,-0.1 0.736 62.7 154.6 77.6 25.5 40.1 36.3 -33.9 33 34 A M < - 0 0 17 -5,-1.9 2,-2.0 1,-0.1 -1,-0.2 -0.436 56.6 -93.3 -86.7 161.0 41.0 32.6 -34.1 34 35 A P + 0 0 39 0, 0.0 298,-2.0 0, 0.0 -1,-0.1 -0.400 67.9 141.2 -74.5 68.9 41.3 30.3 -37.3 35 36 A I - 0 0 17 -2,-2.0 2,-0.2 296,-0.2 298,-0.2 -0.882 59.9-107.0-113.3 137.8 37.8 28.8 -37.4 36 37 A P - 0 0 9 0, 0.0 206,-0.1 0, 0.0 -7,-0.1 -0.482 45.9-116.1 -61.7 124.7 35.8 28.1 -40.6 37 38 A Q + 0 0 32 -2,-0.2 203,-2.3 202,-0.1 2,-0.3 -0.104 54.9 133.7 -54.7 164.5 33.1 30.7 -40.6 38 39 A G E - B 0 239A 0 201,-0.2 -31,-1.7 -3,-0.1 2,-0.3 -0.984 42.5-100.2 172.0-170.7 29.5 29.5 -40.4 39 40 A F E -AB 6 238A 0 199,-2.6 199,-2.9 -2,-0.3 2,-0.4 -0.972 17.4-132.1-142.4 157.8 26.2 30.0 -38.8 40 41 A T E -AB 5 237A 1 -35,-3.1 -35,-2.3 -2,-0.3 2,-0.7 -0.880 8.3-146.0-113.4 130.9 24.0 28.4 -36.0 41 42 A V E -AB 4 236A 0 195,-3.0 195,-2.0 -2,-0.4 -37,-0.3 -0.899 42.8-112.1 -91.8 121.1 20.4 27.4 -36.3 42 43 A T - 0 0 0 -39,-2.3 4,-0.4 -2,-0.7 -24,-0.2 0.115 6.9-120.0 -53.4 159.5 19.1 28.2 -32.7 43 44 A T S >> S+ 0 0 9 -26,-2.0 4,-1.7 -27,-0.2 3,-1.1 0.789 116.8 66.9 -65.5 -28.6 17.9 25.7 -30.1 44 45 A E H 3> S+ 0 0 63 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.888 92.6 56.3 -57.0 -48.4 14.7 27.8 -30.5 45 46 A A H 3> S+ 0 0 0 -42,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.714 104.2 54.7 -59.3 -18.7 14.4 26.4 -34.0 46 47 A C H <> S+ 0 0 1 -3,-1.1 4,-2.5 -4,-0.4 -2,-0.2 0.887 109.0 46.3 -78.0 -42.4 14.4 22.9 -32.3 47 48 A T H X S+ 0 0 56 -4,-1.7 4,-2.5 185,-0.2 -2,-0.2 0.936 113.9 50.4 -64.3 -40.8 11.6 23.9 -30.1 48 49 A E H < S+ 0 0 46 -4,-3.0 6,-0.4 2,-0.2 7,-0.3 0.930 107.2 51.1 -63.7 -48.9 9.8 25.3 -33.1 49 50 A Y H <>S+ 0 0 11 -4,-2.2 5,-2.8 -5,-0.2 6,-0.9 0.975 122.2 35.3 -52.8 -49.9 10.3 22.2 -35.2 50 51 A Y H ><5S+ 0 0 36 -4,-2.5 2,-2.9 1,-0.2 3,-0.8 0.999 114.7 49.3 -67.9 -73.4 8.8 20.2 -32.3 51 52 A N T 3<5S+ 0 0 124 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.1 -0.479 111.4 54.8 -73.9 73.7 6.1 22.5 -30.7 52 53 A S T 3 5S- 0 0 61 -2,-2.9 -1,-0.3 -3,-0.3 3,-0.2 0.083 132.4 -79.5 165.3 35.8 4.7 23.1 -34.2 53 54 A G T < 5S- 0 0 56 -3,-0.8 -3,-0.2 1,-0.2 -2,-0.2 0.366 76.1 -71.2 71.7 2.8 4.1 19.5 -35.3 54 55 A K S - 0 0 22 -2,-0.7 4,-2.3 -12,-0.1 5,-0.2 0.089 16.0 -98.6 -62.0 177.2 8.9 26.1 -41.0 58 59 A Q H > S+ 0 0 143 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.975 122.7 50.3 -63.2 -55.0 9.2 28.8 -43.7 59 60 A E H > S+ 0 0 84 2,-0.2 4,-0.9 1,-0.2 -56,-0.2 0.721 113.0 47.5 -60.4 -23.1 11.0 31.2 -41.6 60 61 A I H >> S+ 0 0 0 2,-0.2 4,-2.6 3,-0.1 3,-0.6 0.973 112.0 47.1 -79.4 -61.0 13.4 28.6 -40.6 61 62 A Q H 3X S+ 0 0 75 -4,-2.3 4,-3.1 1,-0.3 5,-0.2 0.825 118.2 43.6 -41.1 -51.4 14.2 27.2 -44.1 62 63 A D H 3X S+ 0 0 84 -4,-2.6 4,-2.4 1,-0.2 -1,-0.3 0.850 111.2 52.0 -66.9 -41.5 14.6 30.7 -45.4 63 64 A Q H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 3,-0.5 0.979 114.0 45.9 -73.3 -64.8 18.9 28.9 -43.1 65 66 A F H 3X S+ 0 0 28 -4,-3.1 4,-2.3 1,-0.3 3,-0.3 0.898 109.4 60.0 -45.6 -39.8 19.2 29.1 -46.8 66 67 A E H 3X S+ 0 0 121 -4,-2.4 4,-1.8 1,-0.3 -1,-0.3 0.929 105.1 45.6 -54.3 -54.0 19.8 32.8 -46.3 67 68 A A H S+ 0 0 28 -4,-2.4 5,-0.9 2,-0.2 -2,-0.2 0.984 117.1 42.0 -52.9 -62.0 28.8 31.4 -50.5 73 74 A E H ><5S+ 0 0 154 -4,-2.6 3,-0.7 1,-0.2 -2,-0.2 0.872 117.0 52.7 -51.7 -40.9 29.2 35.1 -50.9 74 75 A L H 3<5S+ 0 0 69 -4,-3.4 2,-1.0 -5,-0.3 -2,-0.2 0.997 121.9 24.5 -60.2 -72.3 31.4 35.0 -47.9 75 76 A N T 3<5S- 0 0 40 -4,-3.6 2,-0.9 2,-0.1 -1,-0.3 -0.556 105.4-117.8-102.3 68.4 33.9 32.2 -49.1 76 77 A G T < 5S+ 0 0 70 -2,-1.0 2,-0.3 -3,-0.7 -3,-0.2 0.313 78.1 109.2 4.9 33.6 33.4 32.8 -52.8 77 78 A K < - 0 0 54 -2,-0.9 2,-0.5 -5,-0.9 -2,-0.1 -0.851 67.6-119.1-118.4 159.8 32.0 29.2 -53.5 78 79 A K E > -e 85 0B 124 6,-1.3 3,-2.0 -2,-0.3 8,-1.3 -0.889 33.6-104.6-104.6 132.8 28.4 28.3 -54.4 79 80 A F E 3 S-e 86 0B 15 -2,-0.5 121,-0.1 1,-0.3 8,-0.1 -0.280 103.3 -11.2 -54.8 118.3 26.5 25.9 -52.1 80 81 A G T 3 S+ 0 0 16 6,-1.6 -1,-0.3 28,-0.2 2,-0.2 0.918 95.3 173.6 55.0 42.9 26.4 22.6 -53.8 81 82 A D < - 0 0 50 -3,-2.0 -1,-0.2 3,-0.2 37,-0.1 -0.597 36.1-126.5 -79.4 150.1 27.7 24.2 -57.1 82 83 A T S S+ 0 0 87 -2,-0.2 35,-0.4 2,-0.2 36,-0.2 0.872 101.3 23.2 -66.8 -43.6 28.6 21.9 -60.0 83 84 A E S S+ 0 0 82 1,-0.2 38,-0.5 34,-0.1 37,-0.2 0.899 141.2 17.4 -92.7 -48.6 32.1 23.0 -60.7 84 85 A D S S- 0 0 34 37,-0.1 -6,-1.3 36,-0.1 -1,-0.2 -0.791 83.6-166.4-122.5 86.9 33.2 24.5 -57.4 85 86 A P E -e 78 0B 1 0, 0.0 2,-0.6 0, 0.0 -6,-0.2 -0.325 19.8-130.4 -73.3 154.6 30.8 23.3 -54.7 86 87 A L E -e 79 0B 3 -8,-1.3 -6,-1.6 23,-0.2 2,-0.3 -0.953 28.7-163.9-101.8 119.0 30.6 24.8 -51.2 87 88 A L - 0 0 8 -2,-0.6 154,-1.9 -8,-0.1 2,-0.3 -0.850 7.3-172.2-101.2 149.1 30.7 21.9 -48.8 88 89 A V E -CD 108 240A 0 20,-2.2 20,-2.9 -2,-0.3 2,-0.4 -0.906 22.2-129.3-138.8 162.7 29.7 22.3 -45.1 89 90 A S E - D 0 239A 4 150,-2.2 150,-2.0 -2,-0.3 2,-0.5 -0.908 19.1-155.8-111.2 140.6 29.8 20.3 -41.9 90 91 A V E +CD 105 238A 1 15,-3.2 15,-3.2 -2,-0.4 2,-0.4 -0.990 20.7 168.6-117.7 119.9 26.6 20.0 -40.0 91 92 A R E -CD 104 237A 3 146,-2.6 146,-2.8 -2,-0.5 13,-0.2 -0.958 28.2-128.6-140.4 126.4 27.0 19.4 -36.3 92 93 A S E - D 0 236A 0 11,-2.3 2,-0.4 -2,-0.4 144,-0.3 -0.419 18.8-165.6 -69.8 144.2 24.4 19.5 -33.5 93 94 A A E - D 0 235A 0 142,-2.6 142,-2.5 -2,-0.2 4,-0.1 -0.918 3.6-158.9-135.0 109.6 25.0 21.5 -30.3 94 95 A A E - D 0 234A 6 -2,-0.4 -74,-3.4 2,-0.4 -73,-0.4 -0.371 35.4-113.8 -78.9 162.7 23.0 21.1 -27.1 95 96 A R S S+ 0 0 100 138,-0.7 2,-0.3 -76,-0.3 -1,-0.1 0.947 112.5 55.0 -58.5 -36.8 23.0 23.9 -24.5 96 97 A A S S- 0 0 22 -77,-0.1 -2,-0.4 -76,-0.1 2,-0.3 -0.668 100.4-112.4 -97.3 139.8 24.7 21.2 -22.5 97 98 A S + 0 0 28 -2,-0.3 -2,-0.1 -4,-0.1 -4,-0.1 -0.585 33.3 178.8 -69.8 135.1 27.8 19.4 -23.8 98 99 A M >> - 0 0 7 -2,-0.3 3,-2.2 -4,-0.1 4,-0.9 -0.589 14.1-160.5-137.3 69.0 27.0 15.7 -24.5 99 100 A P T 34 S+ 0 0 5 0, 0.0 362,-0.1 0, 0.0 -2,-0.0 -0.201 76.4 18.1 -56.9 134.7 30.3 14.2 -25.8 100 101 A G T 34 S+ 0 0 24 1,-0.0 358,-0.1 358,-0.0 354,-0.0 0.317 117.2 73.3 86.3 -3.1 29.9 11.1 -27.7 101 102 A M T <4 S+ 0 0 23 -3,-2.2 -1,-0.0 330,-0.1 118,-0.0 0.678 71.2 87.0-113.8 -28.8 26.2 11.8 -28.3 102 103 A M S < S- 0 0 34 -4,-0.9 2,-0.4 1,-0.1 -9,-0.1 -0.076 71.8-108.9 -74.7 172.6 25.8 14.6 -30.8 103 104 A D + 0 0 31 107,-0.0 -11,-2.3 2,-0.0 2,-0.4 -0.886 29.0 178.4-110.5 138.5 25.7 14.4 -34.6 104 105 A T E -C 91 0A 32 -2,-0.4 2,-0.5 -13,-0.2 -13,-0.2 -0.989 4.9-179.0-135.8 126.3 28.2 15.5 -37.2 105 106 A I E -C 90 0A 0 -15,-3.2 -15,-3.2 -2,-0.4 2,-0.2 -0.988 13.6-169.3-121.7 132.7 28.0 15.3 -40.9 106 107 A L E + 0 0 3 -2,-0.5 -17,-0.2 -17,-0.3 33,-0.1 -0.698 61.5 31.9-114.3 171.8 30.9 16.5 -42.9 107 108 A N E > S+ 0 0 0 -2,-0.2 3,-0.5 1,-0.2 2,-0.4 0.807 77.7 172.7 55.0 30.6 31.5 17.2 -46.6 108 109 A L E 3 +C 88 0A 0 -20,-2.9 -20,-2.2 -3,-0.2 -1,-0.2 -0.620 50.3 49.0 -77.7 129.3 27.8 18.1 -47.0 109 110 A G T 3 S+ 0 0 0 -2,-0.4 2,-0.4 1,-0.3 -1,-0.2 0.567 75.0 126.0 118.4 18.9 26.8 19.5 -50.4 110 111 A L < + 0 0 0 -3,-0.5 -1,-0.3 21,-0.1 2,-0.2 -0.887 30.6 176.4-109.4 130.4 28.3 17.0 -52.7 111 112 A N > - 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0 0 26 -3,-1.1 2,-0.3 -4,-0.6 3,-0.0 -0.594 58.5-155.2 -84.3 150.0 1.9 -11.6 23.7 578 582 A D + 0 0 143 -2,-0.2 2,-0.2 1,-0.0 3,-0.1 -0.744 67.4 63.2-126.6 75.9 -1.7 -10.6 24.7 579 583 A S S >> S- 0 0 33 -2,-0.3 4,-2.3 -5,-0.2 3,-0.8 -0.483 74.8-129.2 166.7 122.8 -1.1 -8.3 27.6 580 584 A V H 3> S+ 0 0 65 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.845 113.8 53.6 -52.8 -31.6 0.7 -5.0 27.9 581 585 A E H 3> S+ 0 0 132 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.868 108.3 48.5 -74.4 -29.6 2.6 -6.4 30.8 582 586 A A H <> S+ 0 0 26 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.879 113.6 45.5 -76.1 -38.8 3.7 -9.3 28.8 583 587 A R H X S+ 0 0 46 -4,-2.3 4,-3.7 2,-0.2 -2,-0.2 0.907 110.4 55.1 -67.8 -45.8 4.8 -7.1 25.8 584 588 A E H X S+ 0 0 59 -4,-2.4 4,-3.4 -5,-0.3 -2,-0.2 0.940 109.8 47.7 -51.8 -45.4 6.6 -4.8 28.3 585 589 A E H X S+ 0 0 127 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.950 112.2 46.7 -61.0 -54.3 8.4 -7.8 29.6 586 590 A A H >< S+ 0 0 0 -4,-2.4 3,-0.6 1,-0.2 4,-0.5 0.952 116.4 48.5 -54.3 -44.3 9.4 -9.0 26.1 587 591 A L H >X S+ 0 0 1 -4,-3.7 3,-2.5 1,-0.2 4,-0.6 0.915 102.8 59.0 -60.6 -51.7 10.4 -5.5 25.4 588 592 A N H >< S+ 0 0 81 -4,-3.4 3,-0.7 1,-0.3 -1,-0.2 0.738 94.4 65.9 -52.0 -30.3 12.5 -4.9 28.6 589 593 A E T << S+ 0 0 78 -4,-1.4 4,-0.5 -3,-0.6 -1,-0.3 0.756 97.6 56.2 -64.7 -24.5 14.8 -7.8 27.6 590 594 A L T X> S+ 0 0 0 -3,-2.5 4,-3.0 -4,-0.5 3,-0.6 0.777 82.4 85.9 -81.1 -21.1 15.9 -5.7 24.7 591 595 A I H S+ 0 0 82 0, 0.0 4,-1.0 0, 0.0 -1,-0.3 0.878 115.2 45.4 -65.5 -35.7 20.5 -4.1 27.4 593 597 A F H <> S+ 0 0 70 -3,-0.6 4,-1.5 -4,-0.5 -2,-0.2 0.962 119.8 39.6 -70.4 -47.9 21.0 -5.1 23.7 594 598 A Q H X S+ 0 0 0 -4,-3.0 4,-2.1 2,-0.3 -3,-0.2 0.870 112.6 52.2 -71.1 -46.1 19.8 -1.8 22.4 595 599 A K H X S+ 0 0 39 -4,-2.7 4,-1.8 -5,-0.4 -1,-0.2 0.894 108.7 56.6 -57.3 -31.3 21.3 0.5 24.9 596 600 A G H X S+ 0 0 32 -4,-1.0 4,-1.7 -5,-0.3 -2,-0.3 0.909 104.3 50.0 -67.1 -40.4 24.4 -1.4 24.0 597 601 A D H X S+ 0 0 32 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.891 110.0 51.6 -63.8 -40.8 24.0 -0.4 20.4 598 602 A F H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.824 106.4 52.1 -64.8 -37.8 23.5 3.3 21.2 599 603 A K H X S+ 0 0 42 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.937 108.1 50.6 -66.5 -47.7 26.6 3.6 23.4 600 604 A A H X S+ 0 0 49 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.900 114.5 46.1 -55.1 -39.6 28.8 2.2 20.8 601 605 A M H X S+ 0 0 1 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.896 112.9 48.9 -67.7 -44.5 27.2 4.8 18.4 602 606 A Y H X>S+ 0 0 9 -4,-2.8 4,-0.8 1,-0.2 5,-0.6 0.853 112.6 48.8 -66.5 -29.6 27.6 7.6 21.0 603 607 A K H ><5S+ 0 0 91 -4,-2.9 3,-0.6 2,-0.2 -2,-0.2 0.908 111.6 48.0 -74.5 -45.2 31.2 6.6 21.5 604 608 A A H 3<5S+ 0 0 10 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.920 112.9 51.5 -58.5 -43.3 31.8 6.5 17.7 605 609 A L H ><5S- 0 0 1 -4,-2.7 3,-2.3 -5,-0.1 -1,-0.2 0.622 85.4-160.8 -68.1 -26.7 30.1 9.9 17.4 606 610 A E T <<5S- 0 0 120 -4,-0.8 -3,-0.1 -3,-0.6 88,-0.1 0.813 76.1 -30.5 41.3 62.9 32.1 11.8 20.1 607 611 A G T 3 - 0 0 4 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.252 39.5-111.9 -59.1 148.5 4.7 -2.6 10.7 619 623 A L G >> S+ 0 0 4 41,-0.6 3,-2.3 1,-0.3 4,-0.9 0.725 109.0 80.2 -53.1 -28.2 5.0 -5.5 13.2 620 624 A H G 34 S+ 0 0 43 31,-0.3 3,-0.3 1,-0.3 -1,-0.3 0.776 81.7 66.3 -51.9 -30.0 4.5 -8.0 10.4 621 625 A E G <4 S+ 0 0 88 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.704 99.8 48.3 -69.1 -19.9 8.1 -7.6 9.4 622 626 A F T <4 S+ 0 0 0 -3,-2.3 -1,-0.2 -4,-0.3 -2,-0.2 0.734 95.5 84.6 -93.8 -17.1 9.3 -9.1 12.6 623 627 A V S < S- 0 0 3 -4,-0.9 2,-0.2 -3,-0.3 7,-0.1 -0.535 84.2-116.1 -83.4 146.4 7.0 -12.2 12.4 624 628 A P - 0 0 10 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.545 20.7-165.9 -78.9 148.3 8.2 -15.1 10.3 625 629 A H + 0 0 96 -2,-0.2 2,-0.4 -4,-0.1 -2,-0.0 0.486 61.9 87.9-116.9 0.7 6.2 -16.0 7.4 626 630 A T S > S- 0 0 80 1,-0.1 4,-2.5 0, 0.0 5,-0.2 -0.785 75.0-136.2 -94.0 135.2 7.6 -19.5 6.5 627 631 A E H > S+ 0 0 127 -2,-0.4 4,-1.1 2,-0.2 -1,-0.1 0.632 105.1 59.6 -69.0 -8.7 5.7 -22.2 8.4 628 632 A E H >> S+ 0 0 115 2,-0.2 4,-1.3 3,-0.1 3,-0.9 0.970 113.3 36.7 -74.3 -61.1 9.1 -23.9 9.2 629 633 A E H 3> S+ 0 0 64 1,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.777 117.2 52.2 -59.9 -30.5 10.2 -20.7 11.0 630 634 A Q H 3X S+ 0 0 8 -4,-2.5 4,-2.0 1,-0.2 -1,-0.3 0.804 108.3 51.7 -77.0 -29.5 6.7 -20.2 12.3 631 635 A A H X>S+ 0 0 3 -4,-2.0 5,-2.5 1,-0.2 4,-1.4 0.915 109.5 51.2 -56.9 -43.0 5.4 -21.6 18.1 635 639 A K H 3<5S+ 0 0 162 -4,-1.0 3,-0.5 1,-0.3 -2,-0.2 0.907 106.0 51.5 -62.0 -45.7 7.6 -24.1 19.8 636 640 A N T 3<5S+ 0 0 115 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.165 118.9 41.5 -80.1 23.0 9.8 -21.5 21.6 637 641 A M T <45S- 0 0 54 -3,-1.3 -2,-0.2 2,-0.2 -1,-0.2 0.461 108.4-113.5-141.5 -16.6 6.5 -20.0 22.9 638 642 A G T <5S+ 0 0 68 -4,-1.4 -3,-0.2 -3,-0.5 2,-0.2 0.613 75.0 131.9 83.9 14.3 4.3 -22.9 23.8 639 643 A L < - 0 0 39 -5,-2.5 -1,-0.3 -6,-0.2 2,-0.3 -0.526 61.8-115.5 -97.2 161.7 2.0 -21.9 21.0 640 644 A T > - 0 0 74 -2,-0.2 4,-2.0 1,-0.1 3,-0.4 -0.703 31.4-114.3 -90.3 147.7 0.4 -24.2 18.3 641 645 A L H > S+ 0 0 59 -2,-0.3 4,-3.4 1,-0.2 5,-0.2 0.877 118.1 61.0 -48.9 -35.4 1.6 -23.4 14.8 642 646 A A H > S+ 0 0 59 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 102.6 46.4 -57.2 -53.1 -2.0 -22.4 14.3 643 647 A E H > S+ 0 0 92 -3,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.839 116.7 44.1 -67.1 -30.0 -2.1 -19.7 16.9 644 648 A V H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 3,-0.4 0.973 113.6 50.7 -74.0 -51.2 1.2 -18.2 15.6 645 649 A K H X S+ 0 0 75 -4,-3.4 4,-2.2 1,-0.3 -2,-0.2 0.850 114.8 44.7 -50.0 -37.4 0.1 -18.5 12.0 646 650 A A H X S+ 0 0 50 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.3 0.813 109.4 54.6 -79.6 -32.4 -3.2 -16.8 12.9 647 651 A K H < S+ 0 0 33 -4,-1.5 4,-0.5 -3,-0.4 -2,-0.2 0.935 112.6 44.3 -64.9 -45.1 -1.4 -14.1 14.9 648 652 A V H >X S+ 0 0 3 -4,-2.9 3,-1.6 1,-0.2 4,-1.0 0.924 110.8 53.4 -63.2 -47.8 0.8 -13.4 11.8 649 653 A D H >< S+ 0 0 93 -4,-2.2 3,-0.9 -5,-0.3 -1,-0.2 0.897 104.6 56.2 -56.2 -37.7 -2.1 -13.4 9.5 650 654 A E T 3< S+ 0 0 148 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.638 105.7 51.3 -70.3 -13.7 -3.9 -10.9 11.7 651 655 A L T <4 S+ 0 0 25 -3,-1.6 -31,-0.3 -4,-0.5 -1,-0.3 0.567 86.3 113.4 -95.4 -20.1 -1.0 -8.5 11.4 652 656 A H << - 0 0 111 -4,-1.0 2,-0.3 -3,-0.9 -33,-0.0 -0.228 49.4-163.4 -55.8 141.8 -1.0 -8.7 7.6 653 657 A E - 0 0 35 1,-0.1 6,-0.1 -35,-0.0 -2,-0.1 -0.949 28.7-139.3-131.1 157.8 -1.9 -5.6 5.7 654 658 A F S S+ 0 0 194 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.952 106.7 26.2 -75.9 -48.3 -3.0 -4.8 2.1 655 659 A N > + 0 0 101 1,-0.1 3,-2.4 3,-0.1 -1,-0.3 -0.752 69.1 179.9-123.9 79.0 -0.8 -1.6 2.0 656 660 A P T 3 S+ 0 0 62 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.513 81.0 63.0 -49.2 -21.8 2.1 -2.1 4.5 657 661 A M T 3 S+ 0 0 46 1,-0.2 4,-0.1 -40,-0.1 -2,-0.0 0.544 115.9 29.8 -83.1 -14.2 3.5 1.4 3.5 658 662 A M S < S+ 0 0 94 -3,-2.4 -1,-0.2 2,-0.0 -3,-0.1 0.034 105.2 89.4-136.6 22.6 0.3 2.9 4.9 659 663 A G S S- 0 0 16 -3,-0.2 2,-1.4 1,-0.1 5,-0.1 0.120 93.2 -32.6 -97.6-141.2 -0.8 0.6 7.7 660 664 A H S S+ 0 0 61 -9,-0.2 -41,-0.6 4,-0.1 2,-0.3 -0.641 95.5 103.0 -83.9 88.7 -0.1 0.2 11.4 661 665 A R > + 0 0 33 -2,-1.4 3,-1.2 -43,-0.2 -45,-0.1 -0.914 54.1 26.8-157.4 175.9 3.5 1.4 11.7 662 666 A G T >> S- 0 0 2 -46,-1.1 3,-1.4 -2,-0.3 4,-0.7 -0.333 128.6 -7.1 61.3-140.5 5.7 4.3 12.8 663 667 A C H >> S+ 0 0 1 39,-1.8 3,-1.5 1,-0.3 4,-0.9 0.863 127.7 72.8 -55.8 -34.6 4.1 6.4 15.5 664 668 A R H <> S+ 0 0 76 -3,-1.2 4,-1.1 1,-0.3 3,-0.4 0.796 95.5 50.0 -47.6 -42.0 0.9 4.5 15.1 665 669 A L H <> S+ 0 0 2 -3,-1.4 4,-2.1 1,-0.2 -1,-0.3 0.731 107.8 54.4 -65.9 -34.2 2.4 1.4 16.8 666 670 A A H << S+ 0 0 11 -3,-1.5 -1,-0.2 -4,-0.7 -2,-0.2 0.542 105.0 54.0 -77.2 -12.0 3.6 3.6 19.7 667 671 A V H < S+ 0 0 57 -4,-0.9 -2,-0.2 -3,-0.4 -1,-0.2 0.787 120.3 31.1 -90.8 -32.8 0.1 4.9 20.2 668 672 A T H < S+ 0 0 66 -4,-1.1 -2,-0.2 -5,-0.2 -3,-0.2 0.700 138.3 28.2 -91.8 -27.1 -1.3 1.4 20.5 669 673 A Y >X + 0 0 43 -4,-2.1 3,-2.3 -5,-0.2 4,-0.6 -0.545 64.2 164.4-134.1 70.5 2.0 0.1 22.0 670 674 A P H 3> S+ 0 0 29 0, 0.0 4,-2.5 0, 0.0 3,-0.2 0.707 70.6 78.9 -60.2 -16.5 3.6 3.1 23.8 671 675 A E H 3> S+ 0 0 6 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.752 86.4 57.4 -61.7 -28.7 5.7 0.4 25.5 672 676 A I H <> S+ 0 0 3 -3,-2.3 4,-1.8 -7,-0.2 -1,-0.2 0.926 111.8 41.4 -64.6 -47.6 7.8 0.3 22.3 673 677 A A H X S+ 0 0 1 -4,-0.6 4,-2.1 2,-0.2 -2,-0.2 0.819 113.6 51.9 -70.8 -36.4 8.5 4.0 22.7 674 678 A K H X S+ 0 0 69 -4,-2.5 4,-1.9 1,-0.2 3,-0.3 0.992 113.1 45.9 -65.3 -52.3 9.0 3.8 26.5 675 679 A M H X S+ 0 0 6 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.807 113.4 49.4 -57.6 -32.8 11.5 1.0 25.9 676 680 A Q H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.890 108.9 51.1 -75.5 -36.4 13.3 2.9 23.1 677 681 A T H X S+ 0 0 0 -4,-2.1 4,-3.2 -3,-0.3 5,-0.3 0.840 111.3 49.4 -68.3 -35.1 13.6 6.2 25.1 678 682 A R H X S+ 0 0 35 -4,-1.9 4,-3.4 2,-0.2 5,-0.4 0.968 111.2 48.1 -68.7 -50.4 15.2 4.2 28.0 679 683 A A H X S+ 0 0 0 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.918 119.3 41.3 -57.9 -39.8 17.7 2.4 25.7 680 684 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.938 118.8 42.0 -73.7 -51.6 18.5 5.7 24.2 681 685 A M H X S+ 0 0 1 -4,-3.2 4,-2.3 1,-0.2 5,-0.2 0.883 115.6 48.8 -67.4 -38.1 18.6 7.9 27.3 682 686 A E H X S+ 0 0 21 -4,-3.4 4,-2.0 -5,-0.3 -1,-0.2 0.901 111.9 51.2 -68.0 -40.2 20.4 5.4 29.4 683 687 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 -5,-0.4 5,-0.3 0.953 112.1 45.7 -57.7 -55.0 22.9 4.9 26.6 684 688 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.921 110.7 50.3 -56.2 -53.6 23.6 8.6 26.3 685 689 A I H X S+ 0 0 7 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.954 112.0 50.8 -54.1 -48.5 23.9 9.4 30.0 686 690 A E H X S+ 0 0 30 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.911 111.9 43.1 -55.2 -53.6 26.4 6.5 30.4 687 691 A V H < S+ 0 0 3 -4,-2.3 6,-0.5 1,-0.3 4,-0.5 0.792 113.1 54.7 -63.8 -28.0 28.7 7.5 27.5 688 692 A K H X S+ 0 0 55 -4,-2.2 4,-2.3 -5,-0.3 3,-0.4 0.900 112.0 46.2 -68.4 -37.5 28.3 11.0 28.8 689 693 A E H < S+ 0 0 106 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.987 114.0 43.5 -66.5 -61.8 29.5 9.6 32.1 690 694 A E T < S+ 0 0 99 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.466 129.3 27.5 -68.0 4.7 32.4 7.5 30.9 691 695 A T T 4 S- 0 0 54 -4,-0.5 -1,-0.2 -3,-0.4 -2,-0.2 0.608 84.1-135.3-138.4 -25.1 33.6 10.3 28.6 692 696 A G < + 0 0 52 -4,-2.3 2,-0.5 1,-0.3 -4,-0.1 0.414 63.5 130.1 79.0 -6.0 32.6 13.7 29.8 693 697 A I - 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