==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, METAL BINDING PROTEIN 03-NOV-09 3KJH . COMPND 2 MOLECULE: CO DEHYDROGENASE/ACETYL-COA SYNTHASE COMPLEX, . SOURCE 2 ORGANISM_SCIENTIFIC: CARBOXYDOTHERMUS HYDROGENOFORMANS; . AUTHOR J.-H.JEOUNG,H.DOBBEK . 254 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12584.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.2 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 24 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 31.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 1 0 0 1 0 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 1 A M 0 0 27 0, 0.0 134,-2.4 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 161.6 -3.6 -8.8 16.0 2 2 A K E -a 135 0A 19 151,-0.3 153,-2.9 132,-0.2 154,-1.2 -0.949 360.0-179.1-117.3 113.5 -7.3 -8.9 17.0 3 3 A L E -ab 136 156A 1 132,-3.3 134,-2.7 -2,-0.6 2,-0.4 -0.884 16.8-165.2-119.9 144.6 -9.4 -6.2 15.3 4 4 A A E -ab 137 157A 0 152,-1.9 154,-3.1 -2,-0.4 2,-0.5 -0.989 6.2-166.4-124.7 132.9 -13.1 -5.3 15.5 5 5 A V E +ab 138 158A 0 132,-2.5 134,-3.1 -2,-0.4 2,-0.3 -0.986 17.1 173.3-122.8 121.0 -14.7 -3.0 12.9 6 6 A A E +ab 139 159A 0 152,-2.9 154,-2.5 -2,-0.5 2,-0.3 -0.923 13.0 109.9-133.1 153.8 -18.1 -1.6 13.8 7 7 A G - 0 0 1 132,-1.0 134,-0.4 -2,-0.3 135,-0.1 -0.909 51.7 -96.8 164.5 172.7 -20.7 0.9 12.4 8 8 A K S S+ 0 0 130 152,-0.4 2,-2.1 -2,-0.3 5,-0.5 -0.020 89.1 67.3 -92.4-156.8 -24.1 1.3 10.8 9 9 A G S S- 0 0 80 3,-0.1 2,-0.9 4,-0.1 -1,-0.1 -0.151 83.5-141.5 74.8 -47.6 -24.7 1.7 7.1 10 10 A G S > S+ 0 0 5 -2,-2.1 4,-2.5 1,-0.2 5,-0.2 -0.779 81.7 41.2 98.5-101.8 -23.5 -1.9 6.4 11 11 A V H > S+ 0 0 56 -2,-0.9 4,-3.2 1,-0.2 -1,-0.2 0.870 110.8 58.6 -52.7 -44.6 -21.5 -2.2 3.2 12 12 A G H > S+ 0 0 6 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.948 113.2 37.9 -50.7 -56.5 -19.6 1.0 3.8 13 13 A K H > S+ 0 0 3 -5,-0.5 4,-1.7 1,-0.2 -1,-0.2 0.854 116.9 52.2 -62.8 -38.5 -18.2 -0.2 7.1 14 14 A T H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.835 102.5 60.5 -70.9 -28.7 -17.8 -3.7 5.7 15 15 A T H X S+ 0 0 4 -4,-3.2 4,-1.9 -5,-0.2 -1,-0.2 0.912 105.0 47.7 -62.3 -42.0 -15.9 -2.3 2.8 16 16 A V H X S+ 0 0 1 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.908 111.7 50.5 -65.4 -43.6 -13.2 -0.9 5.3 17 17 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.944 110.5 47.7 -60.3 -49.6 -13.0 -4.2 7.1 18 18 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.871 110.5 54.9 -59.8 -37.9 -12.5 -6.2 3.9 19 19 A G H X S+ 0 0 0 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.929 109.4 45.0 -61.4 -46.4 -9.9 -3.7 2.8 20 20 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.915 111.6 53.3 -66.0 -41.5 -7.9 -4.2 6.0 21 21 A I H X S+ 0 0 0 -4,-2.6 4,-1.3 2,-0.2 -2,-0.2 0.953 109.9 47.3 -57.6 -50.9 -8.2 -8.0 5.8 22 22 A K H < S+ 0 0 51 -4,-2.5 3,-0.4 1,-0.2 4,-0.2 0.899 114.4 46.3 -59.7 -42.7 -6.9 -8.1 2.3 23 23 A I H >< S+ 0 0 10 -4,-2.1 3,-1.6 1,-0.2 4,-0.4 0.900 107.7 59.2 -66.4 -37.9 -4.0 -5.8 3.1 24 24 A M H >X S+ 0 0 0 -4,-2.8 3,-1.8 1,-0.3 4,-1.5 0.771 84.7 77.7 -61.5 -28.3 -3.3 -7.8 6.2 25 25 A A T 3< S+ 0 0 14 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.691 88.1 61.0 -57.0 -17.7 -2.7 -11.0 4.2 26 26 A S T <4 S+ 0 0 99 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.786 111.5 37.0 -79.8 -25.7 0.7 -9.7 3.4 27 27 A D T <4 S+ 0 0 81 -3,-1.8 2,-0.4 -4,-0.4 -2,-0.2 0.600 115.8 51.6-101.7 -13.0 1.7 -9.6 7.1 28 28 A Y < - 0 0 46 -4,-1.5 3,-0.1 1,-0.1 -1,-0.1 -0.949 64.0-142.9-130.2 148.4 0.0 -12.7 8.4 29 29 A D S S+ 0 0 141 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.627 91.5 14.9 -80.1 -14.1 0.0 -16.3 7.3 30 30 A K - 0 0 33 2,-0.0 104,-1.0 67,-0.0 2,-0.4 -0.931 63.7-168.5-162.8 134.8 -3.6 -16.8 8.3 31 31 A I E -cd 97 134A 0 65,-2.5 67,-3.0 -2,-0.3 2,-0.7 -0.993 15.6-145.6-131.6 131.3 -6.5 -14.5 9.0 32 32 A Y E -cd 98 135A 0 102,-2.7 104,-2.6 -2,-0.4 2,-0.6 -0.845 17.8-164.4 -93.5 114.6 -9.9 -15.3 10.5 33 33 A A E -cd 99 136A 0 65,-2.8 67,-2.5 -2,-0.7 2,-0.6 -0.914 7.3-161.9-101.7 118.8 -12.4 -12.9 8.8 34 34 A V E -cd 100 137A 0 102,-2.9 104,-2.7 -2,-0.6 2,-1.1 -0.905 12.1-154.9-112.2 117.3 -15.6 -12.9 10.8 35 35 A D E +cd 101 138A 11 65,-3.0 67,-2.5 -2,-0.6 68,-0.5 -0.780 28.7 157.7 -87.5 99.7 -18.9 -11.7 9.3 36 36 A G E + d 0 139A 2 102,-2.1 104,-0.6 -2,-1.1 -1,-0.1 0.138 50.6 84.5-109.5 17.6 -20.8 -10.6 12.4 37 37 A D > - 0 0 10 102,-0.2 3,-1.6 3,-0.2 5,-0.2 -0.893 55.9-169.1-122.1 101.0 -23.1 -8.2 10.6 38 38 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 66,-0.1 0.682 82.3 67.2 -62.8 -14.6 -26.2 -10.0 9.0 39 39 A D T 3 S+ 0 0 135 -29,-0.0 2,-0.3 2,-0.0 -28,-0.2 0.588 104.1 37.9 -83.6 -11.8 -27.0 -6.8 7.1 40 40 A S S < S- 0 0 10 -3,-1.6 2,-0.9 -30,-0.2 -3,-0.2 -0.966 80.1-119.2-137.0 158.4 -24.0 -6.8 4.8 41 41 A C > - 0 0 20 -2,-0.3 4,-1.5 1,-0.2 3,-0.4 -0.779 22.4-178.0-102.6 96.7 -22.0 -9.5 3.0 42 42 A L H > S+ 0 0 0 -2,-0.9 4,-1.1 1,-0.2 -1,-0.2 0.895 83.9 56.3 -57.9 -41.7 -18.3 -9.5 4.2 43 43 A G H 4>S+ 0 0 1 1,-0.2 5,-2.7 2,-0.2 -1,-0.2 0.863 102.8 55.6 -59.3 -36.8 -17.4 -12.3 1.8 44 44 A Q H >45S+ 0 0 23 -3,-0.4 3,-1.5 1,-0.2 -1,-0.2 0.916 107.6 47.4 -62.3 -45.7 -18.6 -10.3 -1.2 45 45 A T H 3<5S+ 0 0 1 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.695 107.0 60.0 -71.2 -17.2 -16.4 -7.4 -0.4 46 46 A L T 3<5S- 0 0 4 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.292 132.3 -86.6 -91.2 7.4 -13.5 -9.9 0.1 47 47 A G T < 5S+ 0 0 28 -3,-1.5 -3,-0.2 1,-0.4 2,-0.2 0.417 90.0 118.6 107.4 -4.2 -13.9 -11.0 -3.5 48 48 A L < - 0 0 31 -5,-2.7 -1,-0.4 -6,-0.1 2,-0.2 -0.514 68.6-107.3 -90.3 165.1 -16.5 -13.7 -3.5 49 49 A S > - 0 0 54 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.573 34.2-111.9 -82.0 157.1 -19.8 -13.6 -5.3 50 50 A I H > S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.896 121.5 55.6 -56.0 -35.1 -22.7 -13.0 -2.9 51 51 A E H > S+ 0 0 157 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.918 105.3 47.8 -62.6 -47.8 -23.7 -16.5 -3.9 52 52 A E H 4 S+ 0 0 107 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.846 111.5 52.7 -62.5 -34.4 -20.4 -18.1 -2.9 53 53 A A H >< S+ 0 0 1 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.916 109.8 47.2 -67.7 -42.6 -20.5 -16.3 0.4 54 54 A Y H 3< S+ 0 0 121 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.614 98.6 68.1 -77.3 -10.4 -24.0 -17.6 1.2 55 55 A A T 3< S+ 0 0 81 -4,-0.9 2,-0.7 -3,-0.2 -1,-0.3 0.539 80.8 94.2 -82.7 -6.9 -23.1 -21.1 0.3 56 56 A I S < S- 0 0 10 -3,-1.2 35,-0.1 -4,-0.2 33,-0.0 -0.766 88.8-118.8 -86.0 117.5 -20.8 -21.1 3.4 57 57 A T - 0 0 74 -2,-0.7 44,-0.4 33,-0.1 2,-0.1 -0.358 28.5-129.1 -61.4 128.9 -22.9 -22.5 6.3 58 58 A P > - 0 0 6 0, 0.0 3,-2.1 0, 0.0 44,-0.2 -0.448 20.1-110.5 -78.1 152.0 -23.3 -19.9 9.1 59 59 A L G > S+ 0 0 0 42,-3.2 3,-2.0 1,-0.3 44,-0.2 0.885 115.2 60.8 -46.8 -48.3 -22.5 -20.7 12.7 60 60 A I G 3 S+ 0 0 21 42,-1.9 -1,-0.3 1,-0.3 43,-0.1 0.668 101.5 53.8 -57.8 -19.3 -26.2 -20.6 13.7 61 61 A E G < S+ 0 0 126 -3,-2.1 2,-1.4 1,-0.1 -1,-0.3 0.322 75.9 100.6-100.9 9.5 -27.1 -23.4 11.3 62 62 A M <> + 0 0 31 -3,-2.0 4,-2.7 -4,-0.2 5,-0.2 -0.452 40.5 158.5 -91.1 64.7 -24.5 -26.0 12.5 63 63 A K H > + 0 0 147 -2,-1.4 4,-2.7 1,-0.2 5,-0.2 0.887 69.8 52.9 -55.9 -45.0 -27.0 -28.0 14.6 64 64 A D H > S+ 0 0 106 -3,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.930 115.4 41.8 -57.1 -44.6 -24.9 -31.2 14.7 65 65 A E H > S+ 0 0 33 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.868 113.1 53.1 -69.8 -38.0 -22.0 -29.2 16.0 66 66 A I H X S+ 0 0 9 -4,-2.7 4,-1.1 2,-0.2 5,-0.2 0.856 109.8 48.6 -65.1 -36.7 -24.1 -27.2 18.3 67 67 A R H >X S+ 0 0 122 -4,-2.7 4,-1.9 -5,-0.2 3,-0.5 0.930 110.8 51.2 -67.2 -45.2 -25.5 -30.4 19.8 68 68 A E H 3< S+ 0 0 128 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.637 116.2 41.1 -66.9 -17.4 -22.0 -31.8 20.2 69 69 A K H 3< S+ 0 0 27 -4,-0.9 -1,-0.2 -3,-0.2 -2,-0.2 0.514 125.4 28.7-110.9 -8.5 -20.8 -28.6 22.0 70 70 A T H << S- 0 0 2 -4,-1.1 7,-0.7 -3,-0.5 -2,-0.2 0.448 115.0 -94.4-127.6 -9.3 -23.7 -27.8 24.3 71 71 A G < - 0 0 7 -4,-1.9 2,-0.5 -5,-0.2 -1,-0.3 -0.374 29.8 -92.7 114.3 165.7 -25.2 -31.2 25.0 72 72 A D S S- 0 0 112 1,-0.3 3,-0.4 -2,-0.1 4,-0.1 -0.838 89.4 -28.6-123.0 93.7 -28.0 -33.4 23.6 73 73 A G S S- 0 0 56 -2,-0.5 2,-1.7 1,-0.2 -1,-0.3 0.894 135.5 -3.5 67.2 102.6 -31.3 -33.0 25.4 74 74 A G S S+ 0 0 70 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 -0.359 102.3 109.1 85.0 -58.4 -31.0 -32.0 29.0 75 75 A L - 0 0 102 -2,-1.7 2,-0.4 -3,-0.4 -2,-0.2 -0.359 56.5-166.7 -55.7 112.0 -27.2 -32.2 29.0 76 76 A L - 0 0 97 -2,-0.3 2,-0.4 -5,-0.1 -5,-0.2 -0.852 17.6-176.5-110.3 143.0 -26.2 -28.5 29.2 77 77 A I - 0 0 65 -7,-0.7 -8,-0.0 -2,-0.4 -2,-0.0 -0.938 9.0-179.1-139.6 112.8 -22.8 -26.9 28.6 78 78 A L S S+ 0 0 108 -2,-0.4 -1,-0.1 1,-0.2 -8,-0.1 0.537 81.6 47.9 -87.8 -8.7 -22.3 -23.2 29.2 79 79 A N S S- 0 0 127 -10,-0.1 -1,-0.2 2,-0.0 2,-0.1 -0.541 75.6-168.6-134.8 70.7 -18.6 -23.2 28.1 80 80 A P - 0 0 12 0, 0.0 2,-1.1 0, 0.0 3,-0.1 -0.367 18.7-138.2 -62.7 128.0 -18.2 -25.1 24.8 81 81 A K + 0 0 149 1,-0.2 3,-0.1 -2,-0.1 42,-0.1 -0.766 47.9 142.6 -88.4 98.5 -14.6 -25.9 23.9 82 82 A V > + 0 0 1 -2,-1.1 3,-0.6 40,-0.3 4,-0.3 0.307 34.6 101.4-121.1 6.9 -14.6 -25.1 20.1 83 83 A D T 3 S+ 0 0 52 1,-0.2 3,-0.3 2,-0.2 -1,-0.1 0.731 84.4 52.1 -65.0 -21.1 -11.2 -23.6 19.6 84 84 A G T 3 S+ 0 0 64 1,-0.2 3,-0.3 2,-0.1 -1,-0.2 0.731 109.3 47.0 -87.6 -21.8 -9.9 -26.9 18.1 85 85 A D S X S+ 0 0 46 -3,-0.6 3,-2.1 1,-0.2 4,-0.3 0.199 73.5 117.1-103.5 13.8 -12.7 -27.3 15.6 86 86 A L G > + 0 0 0 -3,-0.3 3,-2.4 -4,-0.3 -1,-0.2 0.833 65.4 65.2 -50.6 -41.3 -12.7 -23.8 14.1 87 87 A D G 3 S+ 0 0 69 1,-0.3 3,-0.3 -3,-0.3 -1,-0.3 0.512 96.6 58.3 -64.6 -2.7 -11.7 -24.9 10.6 88 88 A K G < S+ 0 0 113 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.487 93.8 69.6-100.1 -7.4 -15.0 -26.8 10.3 89 89 A Y S < S- 0 0 1 -3,-2.4 12,-0.4 -4,-0.3 2,-0.3 0.147 109.9 -1.1 -99.4 19.1 -17.0 -23.5 10.9 90 90 A G S S- 0 0 14 -3,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.921 73.9 -92.2-173.1-162.5 -16.2 -21.7 7.7 91 91 A R E -E 99 0A 159 8,-1.7 8,-2.9 -2,-0.3 2,-0.4 -0.994 29.0-117.0-137.8 145.5 -14.3 -21.8 4.4 92 92 A Y E -E 98 0A 93 -2,-0.3 6,-0.3 6,-0.3 3,-0.1 -0.669 16.7-160.9 -77.4 130.7 -10.9 -20.7 3.2 93 93 A I S S- 0 0 41 4,-3.4 2,-0.2 -2,-0.4 -1,-0.2 0.847 75.5 -29.4 -79.0 -35.5 -11.4 -18.0 0.6 94 94 A D S S- 0 0 52 3,-1.0 -1,-0.1 -3,-0.1 0, 0.0 -0.727 97.3 -51.7-154.7-157.7 -7.8 -18.6 -0.5 95 95 A D S S+ 0 0 131 -2,-0.2 3,-0.1 1,-0.1 -3,-0.0 0.730 131.6 20.5 -65.4 -23.2 -4.6 -19.8 1.1 96 96 A K S S+ 0 0 53 1,-0.1 -65,-2.5 -66,-0.1 2,-0.6 0.769 104.7 75.8-116.2 -36.4 -4.7 -17.3 3.9 97 97 A I E -c 31 0A 0 -67,-0.2 -4,-3.4 -65,-0.1 -3,-1.0 -0.730 52.8-169.4 -91.2 121.4 -8.2 -15.9 4.6 98 98 A F E -cE 32 92A 3 -67,-3.0 -65,-2.8 -2,-0.6 2,-0.5 -0.937 12.6-150.3-110.8 117.8 -10.7 -18.1 6.4 99 99 A L E -cE 33 91A 0 -8,-2.9 -8,-1.7 -2,-0.6 2,-0.4 -0.773 15.0-179.0 -96.6 127.4 -14.2 -16.8 6.4 100 100 A I E -c 34 0A 0 -67,-2.5 -65,-3.0 -2,-0.5 2,-0.5 -0.965 10.7-157.8-122.2 135.1 -16.7 -17.5 9.2 101 101 A R E -c 35 0A 26 -12,-0.4 -42,-3.2 -2,-0.4 -41,-0.2 -0.970 5.7-161.3-116.3 124.2 -20.3 -16.2 9.1 102 102 A M - 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0 0 74 1,-0.1 4,-1.1 0, 0.0 -1,-0.2 -0.937 69.9-108.3-148.5 169.7 -16.6 18.0 0.7 196 196 A I H > S+ 0 0 117 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.814 112.2 64.9 -71.5 -29.6 -14.2 20.0 2.9 197 197 A K H > S+ 0 0 166 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.915 101.8 51.8 -58.7 -41.3 -17.0 21.4 5.1 198 198 A E H > S+ 0 0 44 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.881 106.2 53.2 -62.8 -39.1 -17.7 17.8 6.2 199 199 A E H X S+ 0 0 63 -4,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.873 108.1 51.1 -63.8 -36.9 -14.0 17.3 7.1 200 200 A K H X S+ 0 0 140 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.877 106.4 54.8 -68.0 -36.1 -14.2 20.5 9.2 201 201 A L H X S+ 0 0 42 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.935 108.9 48.1 -62.6 -43.7 -17.3 19.0 10.9 202 202 A I H >X S+ 0 0 4 -4,-2.1 4,-2.7 1,-0.2 3,-0.5 0.955 109.6 51.3 -59.7 -51.8 -15.4 15.9 11.8 203 203 A K H 3< S+ 0 0 92 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.791 108.4 55.0 -57.4 -28.5 -12.4 17.9 13.2 204 204 A K H 3< S+ 0 0 163 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.863 118.9 28.7 -74.7 -36.0 -14.9 19.8 15.3 205 205 A H H << S+ 0 0 72 -4,-1.6 -2,-0.2 -3,-0.5 -1,-0.1 0.630 118.2 53.4-101.3 -15.7 -16.5 16.8 17.0 206 206 A L S < S- 0 0 6 -4,-2.7 2,-0.2 -5,-0.2 -1,-0.1 -0.955 83.2-112.1-127.3 142.3 -13.7 14.3 17.0 207 207 A P > - 0 0 67 0, 0.0 3,-1.2 0, 0.0 4,-0.3 -0.490 26.2-139.0 -66.5 130.9 -10.0 14.4 18.2 208 208 A E G > S+ 0 0 114 1,-0.3 3,-1.2 -2,-0.2 -5,-0.0 0.785 100.3 61.7 -65.3 -26.4 -7.8 14.3 15.2 209 209 A D G 3 S+ 0 0 117 1,-0.3 -1,-0.3 -22,-0.0 -3,-0.0 0.739 100.3 56.9 -71.3 -18.9 -5.3 11.9 16.8 210 210 A K G < S+ 0 0 60 -3,-1.2 -22,-2.9 -23,-0.1 2,-0.7 0.495 86.9 94.7 -87.1 -5.7 -8.2 9.4 17.1 211 211 A I E < -g 188 0A 25 -3,-1.2 -22,-0.2 -4,-0.3 3,-0.1 -0.804 52.1-172.9 -94.8 111.7 -8.8 9.5 13.3 212 212 A L E - 0 0 5 -24,-2.7 2,-0.3 -2,-0.7 -23,-0.2 0.871 64.6 -39.3 -67.1 -40.8 -7.0 6.7 11.5 213 213 A G E -g 189 0A 11 -25,-1.0 -23,-2.3 35,-0.1 2,-0.4 -0.978 48.3-114.4-177.6 169.0 -7.9 8.0 8.1 214 214 A I E -g 190 0A 51 -2,-0.3 -23,-0.2 -25,-0.2 31,-0.1 -0.968 20.0-159.2-122.0 130.4 -10.4 9.7 5.8 215 215 A I E - 0 0 9 -25,-3.4 -22,-1.9 -2,-0.4 -23,-0.5 -0.935 17.6-134.9-114.8 115.2 -11.9 7.9 2.7 216 216 A P E -g 193 0A 81 0, 0.0 -24,-0.3 0, 0.0 -22,-0.2 -0.317 29.9-100.3 -65.8 147.7 -13.4 10.2 0.0 217 217 A Y - 0 0 44 -24,-2.8 2,-0.5 -26,-0.1 3,-0.1 -0.436 38.3-144.4 -65.1 139.3 -16.8 9.3 -1.4 218 218 A N >> - 0 0 45 1,-0.1 3,-1.2 -2,-0.1 4,-0.7 -0.934 16.5-161.2-114.8 127.6 -16.4 7.5 -4.8 219 219 A E H >> S+ 0 0 117 -2,-0.5 4,-1.0 1,-0.3 3,-0.6 0.834 100.7 54.6 -70.7 -30.8 -18.8 8.0 -7.7 220 220 A L H 34 S+ 0 0 101 1,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.344 102.7 61.9 -81.8 7.1 -17.5 4.8 -9.2 221 221 A F H <4 S+ 0 0 30 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.654 100.5 48.2-103.1 -24.3 -18.4 3.3 -5.8 222 222 A I H << S+ 0 0 106 -4,-0.7 3,-0.2 -3,-0.6 -2,-0.2 0.763 123.8 33.0 -85.9 -28.5 -22.1 3.9 -5.9 223 223 A E S < S+ 0 0 162 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.131 128.3 39.2-112.0 16.7 -22.4 2.6 -9.5 224 224 A L + 0 0 53 -5,-0.1 -1,-0.2 3,-0.0 -2,-0.1 -0.409 64.8 116.7-166.9 80.6 -19.6 -0.1 -9.1 225 225 A S S S+ 0 0 15 -3,-0.2 -4,-0.1 2,-0.0 -3,-0.0 0.030 78.0 50.2-136.6 23.9 -19.4 -2.0 -5.8 226 226 A L S S+ 0 0 122 -3,-0.0 -176,-0.1 4,-0.0 4,-0.1 0.039 105.2 48.0-151.9 30.6 -20.1 -5.5 -7.0 227 227 A K S S+ 0 0 139 2,-0.3 2,-0.9 -3,-0.0 3,-0.1 0.499 107.8 36.7-134.1 -69.0 -17.8 -6.1 -10.0 228 228 A G S S- 0 0 33 1,-0.2 5,-0.2 5,-0.0 8,-0.0 -0.293 101.6-119.3 -90.5 51.4 -14.1 -5.2 -9.5 229 229 A E - 0 0 64 -2,-0.9 -2,-0.3 -185,-0.1 -1,-0.2 -0.226 50.4 -70.2 50.4-126.2 -14.0 -6.3 -5.9 230 230 A E > - 0 0 4 -185,-0.1 3,-1.8 -3,-0.1 6,-0.2 -0.561 60.9 -46.8-141.4-155.0 -13.1 -3.3 -3.6 231 231 A I T 3 S+ 0 0 13 1,-0.3 11,-0.2 -2,-0.2 -2,-0.1 0.483 114.6 69.8 -65.1 -6.7 -10.8 -0.7 -2.2 232 232 A W T 3 S+ 0 0 40 10,-0.1 -1,-0.3 3,-0.0 2,-0.2 0.512 75.1 104.0 -90.6 -5.3 -8.0 -3.2 -1.7 233 233 A Q S X S- 0 0 45 -3,-1.8 3,-1.9 -5,-0.2 6,-0.3 -0.569 78.9-125.7 -78.9 141.7 -7.3 -3.6 -5.4 234 234 A S T 3 S+ 0 0 99 1,-0.3 -1,-0.1 -2,-0.2 6,-0.1 0.596 109.9 54.8 -61.9 -11.5 -4.3 -1.9 -6.9 235 235 A T T 3 S+ 0 0 121 4,-0.1 -1,-0.3 3,-0.0 -4,-0.1 0.547 85.0 103.2 -96.6 -12.0 -6.5 -0.2 -9.5 236 236 A N S X S- 0 0 37 -3,-1.9 3,-1.7 -6,-0.2 4,-0.3 -0.506 75.0-131.6 -75.0 138.0 -8.8 1.4 -6.9 237 237 A P T 3 S+ 0 0 99 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.727 107.4 53.8 -59.8 -22.5 -8.4 5.1 -6.2 238 238 A A T 3> S+ 0 0 12 1,-0.2 4,-3.2 2,-0.1 5,-0.2 0.489 79.9 101.6 -91.2 -3.0 -8.4 4.4 -2.4 239 239 A F H <> S+ 0 0 60 -3,-1.7 4,-1.4 -6,-0.3 -1,-0.2 0.902 86.6 36.5 -44.6 -60.3 -5.6 1.8 -2.7 240 240 A V H >> S+ 0 0 114 -4,-0.3 4,-1.5 -3,-0.2 3,-0.6 0.948 116.3 52.9 -64.2 -49.0 -2.8 4.0 -1.4 241 241 A N H 3> S+ 0 0 48 -4,-0.4 4,-2.0 1,-0.3 3,-0.4 0.894 107.0 54.7 -53.5 -41.0 -5.0 5.9 1.1 242 242 A L H 3X S+ 0 0 1 -4,-3.2 4,-2.1 1,-0.2 -1,-0.3 0.854 104.5 52.7 -63.4 -34.8 -6.0 2.5 2.5 243 243 A H H