==== 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 OXO-ACID-LYASE 27-JAN-84 2CTS . COMPND 2 MOLECULE: CITRATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR S.REMINGTON,G.WIEGAND,R.HUBER . 437 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 1 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 . 13 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 209 47.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 3.0 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 0 1 0 2 1 2 3 1 1 4 0 1 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL 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 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 A 0 0 157 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 168.3 8.7 1.0 -42.4 2 2 A S - 0 0 131 2,-0.0 2,-0.1 0, 0.0 0, 0.0 -0.060 360.0 -83.2 57.3-161.7 9.5 3.5 -39.7 3 3 A S - 0 0 99 1,-0.1 2,-0.2 0, 0.0 0, 0.0 -0.053 59.0 -23.9-128.4-148.9 11.6 3.6 -36.3 4 4 A T + 0 0 26 101,-0.1 -1,-0.1 -2,-0.1 2,-0.1 -0.600 47.7 144.4 -92.9 145.6 11.5 2.8 -32.5 5 5 A N >> - 0 0 61 -2,-0.2 3,-2.1 1,-0.1 4,-1.1 -0.457 31.0-156.1-179.0 103.2 8.5 2.4 -29.9 6 6 A L H 3> S+ 0 0 0 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.763 91.8 67.7 -51.0 -37.2 8.3 -0.1 -27.0 7 7 A K H 3> S+ 0 0 54 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.709 103.3 46.6 -63.6 -19.8 4.4 -0.0 -26.9 8 8 A D H <> S+ 0 0 104 -3,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.780 109.8 51.2 -86.3 -38.5 4.4 -1.8 -30.3 9 9 A I H >X S+ 0 0 51 -4,-1.1 4,-2.1 2,-0.2 3,-1.4 0.994 113.1 47.5 -62.2 -44.3 7.0 -4.3 -29.2 10 10 A L H 3X S+ 0 0 0 -4,-3.3 4,-2.5 1,-0.3 -2,-0.2 0.853 106.7 57.0 -55.3 -45.6 4.7 -4.9 -26.3 11 11 A A H 3< S+ 0 0 46 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.794 110.9 44.4 -62.3 -25.1 1.7 -5.1 -28.6 12 12 A D H X S+ 0 0 40 -4,-2.1 4,-2.0 1,-0.2 3,-0.5 0.818 97.9 67.8 -65.7 -55.8 4.6 -9.8 -27.2 14 14 A I H 3X S+ 0 0 6 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.833 97.3 49.3 -43.5 -48.6 1.4 -9.8 -25.1 15 15 A P H 34 S+ 0 0 65 0, 0.0 4,-0.5 0, 0.0 -1,-0.2 0.849 109.2 53.4 -67.2 -33.9 -0.8 -12.2 -27.2 16 16 A K H XX S+ 0 0 146 -4,-0.5 4,-2.4 -3,-0.5 3,-1.0 0.947 114.4 42.3 -64.5 -40.2 2.0 -14.7 -27.5 17 17 A E H 3X S+ 0 0 38 -4,-2.0 4,-2.8 1,-0.3 5,-0.3 0.878 107.7 59.8 -74.8 -35.5 2.3 -14.7 -23.7 18 18 A Q H 3< S+ 0 0 89 -4,-2.8 4,-0.4 1,-0.2 -1,-0.3 0.595 111.4 41.5 -62.3 -22.1 -1.4 -14.7 -23.2 19 19 A A H <> S+ 0 0 46 -3,-1.0 4,-2.5 -4,-0.5 5,-0.2 0.836 109.8 56.9 -93.7 -44.9 -1.6 -17.9 -25.1 20 20 A R H X S+ 0 0 185 -4,-2.4 4,-2.0 1,-0.3 -2,-0.2 0.890 109.3 45.1 -49.9 -51.5 1.4 -19.5 -23.5 21 21 A I H X S+ 0 0 33 -4,-2.8 4,-2.6 2,-0.2 -1,-0.3 0.843 110.2 55.9 -66.2 -36.4 0.0 -19.0 -20.0 22 22 A K H > S+ 0 0 127 -4,-0.4 4,-2.4 -5,-0.3 -2,-0.2 0.933 109.8 43.6 -71.3 -36.8 -3.4 -20.3 -21.0 23 23 A T H < S+ 0 0 83 -4,-2.5 5,-0.3 2,-0.2 4,-0.3 0.898 114.8 51.3 -60.5 -49.9 -2.1 -23.6 -22.4 24 24 A F H >X S+ 0 0 125 -4,-2.0 4,-3.3 -5,-0.2 3,-0.8 0.892 115.6 41.4 -56.7 -42.9 0.1 -24.0 -19.4 25 25 A R H 3X S+ 0 0 171 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.859 108.1 59.7 -80.2 -28.2 -2.7 -23.4 -17.0 26 26 A Q H 3< S+ 0 0 149 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.440 121.9 26.1 -72.7 -9.5 -5.2 -25.5 -19.0 27 27 A Q H <4 S+ 0 0 110 -3,-0.8 3,-0.3 -4,-0.3 -2,-0.2 0.543 135.5 27.2-123.0 -46.2 -2.9 -28.4 -18.5 28 28 A H H >< S+ 0 0 93 -4,-3.3 3,-1.3 -5,-0.3 -3,-0.2 0.378 82.8 102.8-111.9 9.9 -1.0 -27.6 -15.3 29 29 A G T 3< S+ 0 0 54 -4,-2.1 -1,-0.2 1,-0.3 -3,-0.1 0.742 80.3 58.5 -61.3 -24.6 -3.2 -25.4 -13.2 30 30 A N T 3 S+ 0 0 156 -3,-0.3 -1,-0.3 -5,-0.2 2,-0.2 0.633 79.4 119.0 -74.2 -27.6 -4.2 -28.3 -10.9 31 31 A T < - 0 0 73 -3,-1.3 2,-0.5 1,-0.1 3,-0.1 -0.339 68.9-126.5 -56.2 117.4 -0.7 -29.0 -9.9 32 32 A A + 0 0 93 -2,-0.2 3,-0.1 1,-0.2 -1,-0.1 -0.547 28.7 179.9 -58.1 112.0 0.2 -28.7 -6.2 33 33 A V - 0 0 102 -2,-0.5 2,-0.3 1,-0.4 -1,-0.2 0.629 63.8 -31.3 -94.6 -14.1 3.2 -26.3 -6.4 34 34 A G - 0 0 54 -3,-0.1 -1,-0.4 15,-0.0 2,-0.3 -0.969 62.7-105.9 169.5 170.7 3.6 -26.3 -2.6 35 35 A Q - 0 0 174 -2,-0.3 2,-0.5 -3,-0.1 14,-0.1 -0.840 20.9-127.1-119.5 157.1 1.8 -26.6 0.7 36 36 A I - 0 0 108 -2,-0.3 2,-0.3 12,-0.1 11,-0.0 -0.910 22.0-171.6-108.5 122.9 0.9 -24.2 3.5 37 37 A T > - 0 0 77 -2,-0.5 4,-1.1 1,-0.1 3,-0.5 -0.725 35.3-112.8-100.6 168.8 1.8 -24.9 7.1 38 38 A V H > S+ 0 0 57 1,-0.3 4,-1.8 -2,-0.3 3,-0.4 0.903 117.0 57.3 -75.7 -32.3 0.6 -22.9 10.1 39 39 A D H > S+ 0 0 127 1,-0.3 4,-1.1 2,-0.2 -1,-0.3 0.782 102.3 57.6 -59.3 -33.8 4.0 -21.5 10.8 40 40 A M H 4>S+ 0 0 39 -3,-0.5 5,-1.7 2,-0.2 6,-0.6 0.892 105.9 48.7 -67.6 -35.0 3.9 -20.2 7.3 41 41 A M H <5S+ 0 0 75 -4,-1.1 3,-0.3 -3,-0.4 -2,-0.2 0.761 117.5 40.0 -72.6 -30.9 0.7 -18.3 8.2 42 42 A Y H <5S+ 0 0 123 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.474 109.0 63.8 -89.7 -17.9 2.3 -16.8 11.4 43 43 A G T <5S- 0 0 29 -4,-1.1 3,-0.2 -5,-0.3 -1,-0.2 0.171 118.4-101.7 -95.7 20.6 5.6 -16.2 9.7 44 44 A G T 5S- 0 0 53 -3,-0.3 -3,-0.2 1,-0.2 3,-0.2 0.958 78.5 -52.2 62.2 49.2 4.4 -13.7 7.1 45 45 A M S > -A 63 0A 57 4,-1.6 4,-1.1 -2,-0.7 265,-0.1 -0.727 18.1-139.0 -92.0 130.2 17.5 -17.1 -5.9 60 60 A P T 4 S+ 0 0 48 0, 0.0 264,-3.8 0, 0.0 265,-0.9 0.814 101.5 24.1 -59.6 -28.8 18.5 -17.8 -2.3 61 61 A D T 4 S+ 0 0 82 262,-0.2 265,-0.1 263,-0.2 262,-0.1 0.781 133.6 33.6-100.9 -49.0 22.2 -18.6 -3.2 62 62 A E T 4 S- 0 0 109 1,-0.2 2,-0.3 263,-0.0 261,-0.1 0.844 96.4-146.6 -78.5 -41.7 22.7 -16.8 -6.5 63 63 A G E < +A 59 0A 1 -4,-1.1 -4,-1.6 264,-0.1 -1,-0.2 -0.709 46.5 3.6 94.3-167.0 20.5 -13.8 -5.9 64 64 A I E -A 58 0A 5 -2,-0.3 7,-0.5 -6,-0.2 2,-0.4 -0.259 48.9-167.9 -70.2 151.1 18.5 -11.9 -8.4 65 65 A R E -AB 57 70A 81 -8,-1.5 -8,-2.0 5,-0.2 5,-0.2 -0.989 12.3-160.4-132.2 129.3 18.0 -12.5 -12.1 66 66 A F S S- 0 0 6 3,-2.2 -1,-0.1 -2,-0.4 4,-0.1 0.894 92.7 -25.0 -88.5 -25.1 16.5 -10.0 -14.5 67 67 A R S S- 0 0 152 -11,-0.1 -2,-0.1 -10,-0.0 -10,-0.1 0.312 124.8 -47.7-128.1 -72.2 15.6 -12.6 -17.1 68 68 A G S S+ 0 0 40 -3,-0.1 2,-0.8 2,-0.1 -12,-0.0 -0.171 115.5 129.6-129.8 28.0 18.1 -15.1 -16.3 69 69 A Y - 0 0 34 4,-0.1 -3,-2.2 3,-0.0 2,-0.1 -0.738 45.9-157.5 -93.6 106.7 20.4 -12.1 -16.3 70 70 A S B > -B 65 0A 16 -2,-0.8 4,-2.7 -5,-0.2 5,-0.2 -0.396 34.4-101.6 -73.8 158.4 22.5 -11.8 -13.3 71 71 A I H > S+ 0 0 14 -7,-0.5 4,-3.1 2,-0.2 5,-0.2 0.903 124.4 51.6 -49.6 -47.3 24.0 -8.4 -12.2 72 72 A P H > S+ 0 0 87 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.921 110.6 50.8 -52.5 -42.4 27.4 -9.3 -13.7 73 73 A E H > S+ 0 0 64 2,-0.2 4,-2.0 1,-0.2 3,-0.4 0.904 110.9 47.2 -62.8 -41.5 25.6 -10.2 -16.9 74 74 A C H X S+ 0 0 4 -4,-2.7 4,-2.1 1,-0.3 -1,-0.2 0.935 105.4 61.2 -64.8 -44.6 23.7 -6.8 -16.9 75 75 A Q H < S+ 0 0 55 -4,-3.1 -1,-0.3 1,-0.2 -2,-0.2 0.800 113.9 33.8 -49.7 -38.4 26.9 -5.0 -16.2 76 76 A K H < S+ 0 0 151 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.811 122.6 40.3 -95.2 -25.8 28.5 -6.2 -19.4 77 77 A M H < S+ 0 0 94 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.838 89.6 86.9 -93.9 -39.0 25.6 -6.4 -21.9 78 78 A L S < S- 0 0 1 -4,-2.1 2,-0.1 -5,-0.2 25,-0.1 -0.427 89.1 -93.2 -67.7 139.6 23.4 -3.3 -21.3 79 79 A P - 0 0 23 0, 0.0 9,-2.1 0, 0.0 12,-0.3 -0.274 43.0-149.6 -51.8 128.1 24.2 -0.0 -23.1 80 80 A K B -C 87 0B 60 7,-0.2 2,-0.9 4,-0.1 5,-0.0 -0.224 34.0 -76.2-101.1-170.0 26.3 2.2 -21.2 81 81 A A - 0 0 9 5,-0.6 127,-0.1 1,-0.1 4,-0.1 -0.117 54.7 -99.1-103.3 67.3 26.4 5.5 -21.3 82 82 A K S S+ 0 0 199 -2,-0.9 -1,-0.1 1,-0.1 3,-0.1 0.934 121.2 14.1 44.3 48.5 28.1 6.8 -24.4 83 83 A G S S+ 0 0 82 1,-0.3 2,-0.2 0, 0.0 -1,-0.1 0.774 114.1 90.0 114.3 47.3 31.3 7.4 -22.4 84 84 A G - 0 0 29 1,-0.0 -1,-0.3 142,-0.0 -4,-0.1 -0.813 63.4-137.2-151.6-174.1 30.8 5.5 -19.1 85 85 A E S S+ 0 0 129 -2,-0.2 -5,-0.0 -4,-0.1 -1,-0.0 0.442 75.9 82.5-136.4 -10.5 31.2 2.1 -17.4 86 86 A E S S- 0 0 20 1,-0.0 -5,-0.6 -7,-0.0 2,-0.1 -0.816 85.8-100.6 -96.5 140.4 27.8 1.6 -15.6 87 87 A P B -C 80 0B 3 0, 0.0 -7,-0.2 0, 0.0 146,-0.2 -0.362 35.8-116.9 -54.1 135.2 24.6 0.2 -17.2 88 88 A L >> - 0 0 12 -9,-2.1 4,-1.0 1,-0.1 3,-0.8 -0.616 17.1-135.4 -71.2 125.8 22.0 2.9 -18.1 89 89 A P H 3> S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.749 99.7 70.9 -52.3 -32.1 18.9 2.2 -16.0 90 90 A E H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.810 97.6 46.5 -51.8 -49.0 16.9 2.8 -19.2 91 91 A G H <> S+ 0 0 0 -3,-0.8 4,-2.6 -12,-0.3 -1,-0.2 0.863 105.6 58.9 -82.4 -12.5 18.0 -0.4 -20.8 92 92 A L H X S+ 0 0 0 -4,-1.0 4,-2.7 1,-0.2 -2,-0.2 0.942 105.6 51.1 -68.7 -39.6 17.4 -2.3 -17.6 93 93 A F H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.888 109.3 49.5 -59.9 -40.3 13.8 -1.1 -18.0 94 94 A W H X S+ 0 0 1 -4,-1.8 4,-3.1 1,-0.2 6,-0.5 0.958 111.1 49.8 -68.0 -45.4 13.7 -2.3 -21.6 95 95 A L H X S+ 0 0 2 -4,-2.6 4,-2.7 3,-0.2 -1,-0.2 0.871 112.2 48.8 -49.5 -53.3 15.1 -5.7 -20.6 96 96 A L H < S+ 0 0 7 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.946 118.2 36.8 -62.8 -48.1 12.5 -5.9 -17.8 97 97 A V H < S+ 0 0 2 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.844 132.2 27.1 -63.9 -46.9 9.5 -5.0 -19.9 98 98 A T H < S- 0 0 10 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.2 0.697 91.2-131.5-104.3 -16.1 10.5 -6.8 -23.1 99 99 A G S < S+ 0 0 24 -4,-2.7 2,-0.4 -5,-0.4 -4,-0.2 0.421 75.5 107.8 79.5 -7.0 12.8 -9.6 -21.8 100 100 A Q S S- 0 0 106 -6,-0.5 -1,-0.3 -5,-0.1 -2,-0.3 -0.902 78.1-113.7-104.1 146.9 15.2 -8.5 -24.4 101 101 A I - 0 0 48 -2,-0.4 2,-0.1 -3,-0.1 -9,-0.1 -0.622 43.6-122.8 -74.1 115.5 18.5 -6.8 -24.1 102 102 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.336 11.3-126.0 -55.6 155.5 18.1 -3.4 -25.7 103 103 A T >> - 0 0 75 -2,-0.1 4,-1.4 -25,-0.1 3,-0.6 -0.514 31.3-107.7 -97.0 144.8 20.1 -1.9 -28.5 104 104 A E H >> S+ 0 0 144 1,-0.3 4,-2.1 2,-0.2 3,-1.3 0.948 122.8 54.2 -41.3 -51.3 21.8 1.5 -28.0 105 105 A E H 3> S+ 0 0 114 1,-0.3 4,-1.1 2,-0.2 -1,-0.3 0.742 104.4 52.9 -55.6 -38.0 19.2 2.9 -30.3 106 106 A Q H <> S+ 0 0 35 -3,-0.6 4,-1.9 2,-0.2 -1,-0.3 0.780 109.2 51.4 -63.1 -40.0 16.3 1.6 -28.2 107 107 A V H < S+ 0 0 4 -4,-2.9 3,-0.8 1,-0.2 4,-0.5 0.916 109.2 52.3 -70.1 -30.3 11.3 10.0 -20.5 115 115 A A H >< S+ 0 0 10 -4,-1.8 3,-1.6 -5,-0.3 -2,-0.2 0.962 106.4 53.5 -69.8 -42.8 12.6 13.4 -21.1 116 116 A K H 3< S+ 0 0 147 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.569 111.4 44.7 -52.4 -37.5 9.4 14.4 -23.1 117 117 A R T << S+ 0 0 41 -3,-0.8 2,-1.6 -4,-0.8 -1,-0.3 0.356 82.4 114.3 -93.5 -8.8 7.1 13.3 -20.4 118 118 A A < + 0 0 21 -3,-1.6 2,-0.3 -4,-0.5 85,-0.2 -0.594 40.4 119.5 -80.6 85.4 8.9 14.9 -17.6 119 119 A A - 0 0 63 -2,-1.6 62,-0.1 58,-0.2 65,-0.0 -0.997 47.4-141.8-141.8 146.2 6.6 17.6 -16.2 120 120 A L - 0 0 36 -2,-0.3 2,-0.2 64,-0.1 -2,-0.0 -0.840 22.8-119.5-114.5 128.7 5.0 18.4 -12.9 121 121 A P >> - 0 0 20 0, 0.0 4,-2.0 0, 0.0 3,-1.4 -0.452 29.1-112.5 -63.2 137.1 1.4 19.8 -12.4 122 122 A S H 3> S+ 0 0 94 1,-0.3 4,-2.3 2,-0.2 5,-0.0 0.724 113.5 56.2 -40.9 -39.0 1.2 23.1 -10.6 123 123 A H H 3> S+ 0 0 86 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.854 106.8 48.3 -71.6 -28.3 -0.6 21.6 -7.6 124 124 A V H <> S+ 0 0 0 -3,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.895 111.0 51.0 -81.5 -29.1 2.1 19.1 -6.9 125 125 A V H X S+ 0 0 44 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.935 111.3 50.3 -72.1 -31.8 4.6 21.7 -7.2 126 126 A T H X S+ 0 0 74 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.922 110.4 46.1 -66.1 -55.4 2.5 23.7 -4.7 127 127 A M H X S+ 0 0 62 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.860 111.2 54.3 -55.0 -41.5 2.2 20.9 -2.1 128 128 A L H >< S+ 0 0 1 -4,-2.2 3,-0.7 1,-0.2 -1,-0.2 0.916 107.3 50.2 -64.0 -42.8 5.9 20.3 -2.4 129 129 A D H 3< S+ 0 0 86 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.820 112.4 46.0 -64.5 -37.0 6.7 23.9 -1.6 130 130 A N H 3< S+ 0 0 126 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.533 83.1 122.3 -82.1 -18.1 4.5 24.1 1.4 131 131 A F << - 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0 0 6 -3,-2.3 4,-0.9 1,-0.2 5,-0.1 -0.253 39.3-166.0 -68.3 125.5 -3.8 9.4 -14.6 153 153 A N H > S+ 0 0 66 17,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.771 92.3 54.5 -78.8 -31.0 -4.9 8.3 -18.1 154 154 A F H > S+ 0 0 1 16,-0.3 4,-2.9 2,-0.2 5,-0.2 0.956 104.5 51.5 -61.0 -56.8 -5.8 5.0 -16.8 155 155 A A H > S+ 0 0 38 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.739 114.2 46.3 -59.1 -24.2 -8.1 6.3 -14.1 156 156 A R H X S+ 0 0 179 -4,-0.9 4,-1.3 2,-0.2 -1,-0.2 0.867 110.3 49.2 -89.7 -37.7 -9.9 8.4 -16.8 157 157 A A H <>S+ 0 0 13 -4,-2.4 5,-1.8 2,-0.2 -2,-0.2 0.873 112.0 52.7 -65.9 -29.4 -10.2 5.7 -19.4 158 158 A Y H ><5S+ 0 0 119 -4,-2.9 3,-2.0 1,-0.2 -2,-0.2 0.947 105.7 50.8 -73.3 -43.4 -11.6 3.5 -16.6 159 159 A A H 3<5S+ 0 0 84 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.754 109.3 54.1 -59.7 -26.9 -14.2 6.0 -15.6 160 160 A E T 3<5S- 0 0 145 -4,-1.3 -1,-0.3 -5,-0.0 -2,-0.2 0.088 118.9-115.7 -99.4 25.2 -15.2 6.2 -19.2 161 161 A G T < 5 - 0 0 61 -3,-2.0 -3,-0.2 1,-0.2 -2,-0.1 0.753 42.3-176.0 41.3 63.6 -15.6 2.4 -19.3 162 162 A I < - 0 0 47 -5,-1.8 -1,-0.2 1,-0.1 2,-0.1 -0.377 37.7 -86.1 -66.6 163.2 -13.0 1.0 -21.6 163 163 A H > - 0 0 127 1,-0.2 3,-2.9 -2,-0.1 4,-0.2 -0.370 33.6-125.5 -71.7 125.5 -12.8 -2.6 -22.5 164 164 A R G > S+ 0 0 175 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.697 106.6 69.7 -38.1 -40.6 -10.8 -4.6 -20.1 165 165 A T G 3 S+ 0 0 92 1,-0.3 -1,-0.3 2,-0.1 3,-0.3 0.754 96.8 48.5 -66.0 -14.2 -8.7 -5.8 -22.9 166 166 A K G X> S+ 0 0 96 -3,-2.9 4,-0.8 1,-0.2 3,-0.8 0.327 77.0 106.1-105.4 7.5 -7.1 -2.3 -23.5 167 167 A Y H X> S+ 0 0 20 -3,-1.4 4,-2.6 1,-0.2 3,-1.2 0.906 74.6 57.5 -45.4 -53.5 -6.1 -1.7 -19.8 168 168 A W H 3> S+ 0 0 17 245,-0.3 4,-1.7 -4,-0.3 -1,-0.2 0.765 98.1 59.4 -50.0 -39.4 -2.4 -2.3 -20.4 169 169 A E H <> S+ 0 0 65 -3,-0.8 4,-0.6 2,-0.2 -1,-0.3 0.805 112.8 38.6 -64.5 -32.8 -2.1 0.3 -23.1 170 170 A L H X S+ 0 0 10 -4,-1.8 4,-1.4 -3,-0.3 3,-0.8 0.731 94.0 82.4 -71.2 -41.5 8.2 12.7 -13.5 182 182 A L H >X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 3,-0.9 0.903 89.3 48.1 -38.9 -56.1 9.6 10.8 -10.5 183 183 A P H 3> S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.825 109.1 56.9 -64.0 -18.4 13.1 12.4 -10.5 184 184 A C H <> S+ 0 0 11 -3,-0.8 4,-1.3 -4,-0.4 -2,-0.2 0.875 111.1 42.5 -76.1 -32.6 11.4 15.8 -10.8 185 185 A V H < S- 0 0 96 -4,-1.5 3,-1.7 -5,-0.4 -1,-0.1 -0.161 78.8-167.6-134.2 36.0 19.2 23.3 -0.8 196 196 A E T 3 + 0 0 182 1,-0.3 -4,-0.1 -4,-0.2 3,-0.1 -0.087 69.1 20.8 -38.1 120.6 16.7 26.0 0.2 197 197 A G T 3 S+ 0 0 83 1,-0.5 -1,-0.3 -6,-0.1 2,-0.2 0.292 99.1 102.6 114.9 -23.1 16.3 28.8 -2.3 198 198 A S < - 0 0 43 -3,-1.7 -1,-0.5 -7,-0.3 2,-0.3 -0.648 61.3-129.2-100.2 161.6 17.6 27.0 -5.4 199 199 A S - 0 0 86 -2,-0.2 -11,-0.0 -3,-0.1 -3,-0.0 -0.880 15.0-128.1-110.1 150.3 15.6 25.4 -8.3 200 200 A I - 0 0 34 -2,-0.3 18,-0.1 1,-0.2 2,-0.1 0.799 49.7-158.9 -68.6 -15.8 15.8 22.0 -10.0 201 201 A G - 0 0 51 2,-0.0 2,-0.4 15,-0.0 -1,-0.2 -0.463 29.7 -29.4 73.9-164.6 16.1 23.7 -13.4 202 202 A A - 0 0 93 -2,-0.1 2,-0.2 13,-0.0 13,-0.0 -0.864 48.1-125.5-103.4 137.4 15.3 22.2 -16.8 203 203 A I - 0 0 47 -2,-0.4 2,-0.6 -85,-0.2 -2,-0.0 -0.537 26.4-143.3 -72.6 130.0 15.4 18.6 -18.1 204 204 A D > - 0 0 63 -2,-0.2 3,-2.3 4,-0.1 8,-0.1 -0.954 5.2-144.5-102.2 113.3 17.6 18.4 -21.2 205 205 A S T 3 S+ 0 0 76 -2,-0.6 -90,-0.1 1,-0.3 -89,-0.1 0.475 96.2 62.9 -52.4 -11.9 16.4 16.0 -23.9 206 206 A K T 3 S+ 0 0 170 2,-0.1 -1,-0.3 -91,-0.1 2,-0.2 0.601 91.4 77.5 -96.6 -9.4 20.0 15.1 -24.8 207 207 A L S < S- 0 0 32 -3,-2.3 -92,-0.1 -96,-0.1 2,-0.1 -0.630 82.3-108.8 -91.7 160.2 20.9 13.5 -21.4 208 208 A D >> - 0 0 18 -2,-0.2 4,-2.5 -127,-0.1 3,-0.7 -0.381 37.1-103.1 -81.9 155.9 20.0 10.2 -19.9 209 209 A W H 3> S+ 0 0 13 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.832 120.9 53.6 -44.1 -40.3 17.6 9.9 -17.0 210 210 A S H 3> S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.873 110.1 45.8 -67.8 -39.7 20.4 9.4 -14.5 211 211 A H H <> S+ 0 0 60 -3,-0.7 4,-2.7 2,-0.2 -2,-0.2 0.880 109.9 51.2 -74.1 -42.1 22.2 12.5 -15.6 212 212 A N H X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.894 111.4 53.3 -62.9 -32.7 19.2 14.8 -15.6 213 213 A F H X S+ 0 0 1 -4,-1.8 4,-2.0 -5,-0.3 -2,-0.2 0.949 109.6 43.9 -66.4 -52.0 18.6 13.5 -12.1 214 214 A T H X>S+ 0 0 0 -4,-2.1 5,-2.9 1,-0.2 4,-1.4 0.836 112.5 54.7 -63.6 -31.7 22.0 14.3 -10.8 215 215 A N H <5S+ 0 0 70 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.904 109.0 46.9 -67.9 -41.5 21.8 17.7 -12.5 216 216 A M H <5S+ 0 0 4 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.786 110.8 52.2 -73.3 -27.5 18.6 18.4 -10.7 217 217 A L H <5S- 0 0 0 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.729 118.4-117.7 -71.8 -27.1 20.1 17.2 -7.5 218 218 A G T <5 + 0 0 44 -4,-1.4 2,-0.4 1,-0.3 -3,-0.2 0.659 63.5 144.3 96.9 19.7 22.9 19.7 -8.2 219 219 A Y < + 0 0 22 -5,-2.9 -1,-0.3 1,-0.1 -2,-0.1 -0.712 22.1 174.8 -97.9 126.2 25.8 17.1 -8.4 220 220 A T + 0 0 136 -2,-0.4 2,-0.2 4,-0.0 -1,-0.1 0.552 40.7 117.1-102.1 -20.9 28.5 17.9 -10.9 221 221 A D > - 0 0 77 164,-0.2 4,-1.4 1,-0.2 3,-0.2 -0.442 58.9-146.2 -59.8 121.4 30.9 15.1 -10.1 222 222 A A H > S+ 0 0 73 1,-0.2 4,-1.0 -2,-0.2 -1,-0.2 0.848 97.9 50.5 -49.9 -46.2 31.2 12.9 -13.2 223 223 A Q H > S+ 0 0 52 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.804 99.9 64.0 -74.0 -26.6 31.6 9.8 -11.1 224 224 A F H > S+ 0 0 0 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.949 101.1 51.0 -57.5 -45.5 28.6 10.5 -9.0 225 225 A T H X S+ 0 0 9 -4,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.841 110.1 50.0 -58.2 -35.0 26.4 10.2 -12.1 226 226 A E H X S+ 0 0 14 -4,-1.0 4,-2.3 2,-0.3 5,-0.3 0.917 108.3 51.7 -71.1 -42.3 28.0 6.8 -12.8 227 227 A L H X S+ 0 0 2 -4,-2.9 4,-3.3 1,-0.2 -2,-0.2 0.955 108.9 54.0 -56.6 -44.9 27.3 5.8 -9.3 228 228 A M H X S+ 0 0 0 -4,-3.2 4,-2.3 2,-0.2 -2,-0.3 0.784 105.3 50.4 -53.9 -46.9 23.8 6.9 -10.0 229 229 A R H X S+ 0 0 17 -4,-1.8 4,-1.1 2,-0.2 -1,-0.2 0.940 114.8 44.6 -61.7 -48.9 23.4 4.7 -13.1 230 230 A L H X S+ 0 0 5 -4,-2.3 4,-2.5 2,-0.2 3,-0.4 0.929 114.9 49.6 -61.1 -43.6 24.6 1.6 -11.1 231 231 A Y H X S+ 0 0 3 -4,-3.3 4,-1.5 -5,-0.3 3,-0.2 0.966 110.5 46.1 -57.9 -67.8 22.4 2.5 -8.2 232 232 A L H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.608 116.7 49.5 -45.3 -30.0 19.1 3.1 -10.0 233 233 A T H >< S+ 0 0 4 -4,-1.1 3,-1.1 -3,-0.4 4,-0.3 0.899 109.9 44.2 -84.0 -49.9 19.8 -0.3 -12.0 234 234 A I H 3< S+ 0 0 2 -4,-2.5 -2,-0.2 1,-0.3 3,-0.2 0.665 115.7 49.3 -70.5 -17.4 20.6 -2.7 -9.2 235 235 A H T 3< S+ 0 0 0 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.1 0.284 85.8 102.9 -96.4 -5.1 17.7 -1.4 -7.0 236 236 A S S < S- 0 0 0 -3,-1.1 168,-1.6 -5,-0.2 169,-0.5 0.875 89.6 -10.1 -37.4 -67.7 15.4 -1.8 -9.9 237 237 A D - 0 0 0 -4,-0.3 -1,-0.2 167,-0.2 3,-0.1 -0.979 43.7-174.3-145.4 150.4 13.6 -4.9 -9.1 238 238 A H > - 0 0 7 1,-0.8 4,-0.6 -2,-0.3 7,-0.1 -0.414 61.8 -80.4-151.9 61.7 13.8 -7.8 -6.6 239 239 A E T 4 - 0 0 46 -174,-0.2 -1,-0.8 1,-0.2 3,-0.1 0.007 55.7 -85.8 49.6-173.6 11.1 -10.3 -7.5 240 240 A G T 4 S+ 0 0 3 -184,-0.2 -1,-0.2 -189,-0.1 9,-0.2 0.581 109.9 83.4 -99.7 -11.9 7.6 -9.6 -6.4 241 241 A G T 4 + 0 0 46 4,-0.1 -1,-0.1 -3,-0.1 -2,-0.1 0.611 69.2 96.4 -65.2 -22.3 7.7 -11.1 -3.0 242 242 A N S X S- 0 0 25 -4,-0.6 4,-3.0 -3,-0.1 5,-0.3 -0.283 86.5-108.1 -80.9 153.3 9.2 -8.0 -1.3 243 243 A V H > S+ 0 0 78 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.897 113.3 46.6 -53.8 -42.3 7.0 -5.5 0.5 244 244 A S H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.909 117.9 40.9 -70.6 -37.9 7.2 -2.7 -2.0 245 245 A A H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.879 116.0 50.7 -74.7 -36.7 6.6 -4.7 -5.1 246 246 A H H X S+ 0 0 40 -4,-3.0 4,-3.3 1,-0.2 5,-0.2 0.933 107.9 53.3 -73.3 -34.7 4.0 -6.8 -3.4 247 247 A T H X S+ 0 0 33 -4,-3.2 4,-2.2 -5,-0.3 5,-0.3 0.933 111.3 44.2 -59.2 -53.9 2.2 -3.7 -2.2 248 248 A S H X S+ 0 0 3 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.822 114.7 51.8 -59.6 -35.2 2.1 -2.2 -5.7 249 249 A H H X S+ 0 0 22 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.943 112.0 45.1 -66.6 -47.5 1.0 -5.5 -7.0 250 250 A L H < S+ 0 0 71 -4,-3.3 170,-0.3 2,-0.2 4,-0.3 0.744 119.3 39.4 -59.4 -45.5 -1.8 -5.9 -4.4 251 251 A V H ><>S+ 0 0 38 -4,-2.2 3,-1.6 -5,-0.2 5,-1.3 0.923 112.4 57.7 -82.9 -37.0 -3.1 -2.4 -4.9 252 252 A G H ><5S+ 0 0 1 -4,-2.5 3,-1.8 -5,-0.3 -2,-0.2 0.765 97.9 63.2 -47.3 -45.9 -2.6 -2.6 -8.6 253 253 A S T 3<5S+ 0 0 8 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.614 93.8 59.0 -67.4 -17.4 -4.8 -5.7 -8.7 254 254 A A T < 5S- 0 0 60 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.368 124.0-107.9 -85.4 4.4 -7.8 -3.7 -7.5 255 255 A L T < 5 + 0 0 40 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.2 0.574 64.2 159.5 52.5 40.4 -7.2 -1.5 -10.7 256 256 A S < - 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