==== 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 TRANSFERASE 21-AUG-98 1BQ6 . COMPND 2 MOLECULE: CHALCONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MEDICAGO SATIVA; . AUTHOR J.-L.FERRER,M.E.BOWMAN,J.JEZ,R.DIXON,J.P.NOEL . 388 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16680.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 276 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 13.4 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 19 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 0 1 0 2 2 1 1 0 1 0 2 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 1 1 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 . 2 2 1 0 0 0 1 2 1 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 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 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 V 0 0 175 0, 0.0 2,-0.7 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 140.3 56.4 71.5 79.5 2 3 A S > - 0 0 42 1,-0.2 4,-2.0 2,-0.0 5,-0.1 -0.833 360.0-171.8 -94.3 109.8 54.1 74.0 77.7 3 4 A V H > S+ 0 0 111 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.813 88.4 60.0 -69.7 -25.6 50.8 72.4 76.6 4 5 A S H > S+ 0 0 80 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.936 106.8 45.6 -64.8 -44.1 49.9 75.6 74.7 5 6 A E H > S+ 0 0 141 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.902 112.5 50.6 -66.6 -40.6 53.0 75.2 72.6 6 7 A I H X S+ 0 0 81 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.940 111.3 49.0 -61.6 -44.7 52.3 71.5 72.0 7 8 A R H X S+ 0 0 60 -4,-2.7 4,-1.2 1,-0.2 3,-0.3 0.929 111.3 48.4 -62.7 -46.5 48.7 72.3 71.0 8 9 A K H < S+ 0 0 158 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.869 115.6 44.5 -64.3 -35.2 49.7 75.0 68.5 9 10 A A H < S+ 0 0 63 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.700 110.4 56.9 -79.2 -18.8 52.4 72.7 67.0 10 11 A Q H < S+ 0 0 92 -4,-1.4 171,-3.2 -3,-0.3 -2,-0.2 0.769 92.7 80.4 -84.5 -24.6 50.0 69.8 66.8 11 12 A R S < S- 0 0 123 -4,-1.2 169,-0.2 169,-0.3 168,-0.2 -0.426 72.5-121.7 -94.9 157.4 47.2 71.2 64.8 12 13 A A - 0 0 14 166,-1.1 169,-0.1 -2,-0.1 -1,-0.1 -0.286 13.7-147.2 -83.6 173.6 46.6 71.8 61.1 13 14 A E + 0 0 178 167,-0.1 -1,-0.1 2,-0.1 165,-0.1 0.793 65.5 52.9-115.8 -38.6 45.9 75.2 59.6 14 15 A G S S- 0 0 20 1,-0.2 3,-0.1 3,-0.0 -2,-0.1 -0.360 90.6 -72.8 -98.4 178.0 43.5 75.0 56.6 15 16 A P - 0 0 47 0, 0.0 211,-0.4 0, 0.0 -1,-0.2 -0.368 56.2 -95.5 -68.2 143.9 40.1 73.4 55.8 16 17 A A - 0 0 0 222,-0.2 222,-2.9 209,-0.2 2,-0.4 -0.403 49.2-160.0 -56.2 131.9 39.8 69.6 55.4 17 18 A T E -AB 224 237A 2 207,-2.3 207,-2.6 220,-0.2 2,-0.6 -0.958 21.6-128.1-125.8 136.9 40.1 68.8 51.8 18 19 A I E +AB 223 236A 0 218,-3.1 217,-2.4 -2,-0.4 218,-1.0 -0.766 31.0 173.6 -80.8 121.8 39.0 65.8 49.7 19 20 A L E + 0 0 3 203,-3.3 214,-0.4 -2,-0.6 2,-0.3 0.445 60.2 10.2-110.3 -9.2 42.2 64.8 47.8 20 21 A A E -A 222 0A 0 202,-0.9 202,-1.6 212,-0.1 2,-0.4 -0.941 54.7-162.8-167.3 148.2 41.1 61.5 46.1 21 22 A I E +A 221 0A 3 -2,-0.3 2,-0.3 200,-0.2 200,-0.2 -0.991 12.5 172.5-138.9 132.3 37.9 59.5 45.5 22 23 A G E -A 220 0A 4 198,-2.4 198,-3.1 -2,-0.4 2,-0.3 -0.984 8.1-168.2-134.7 146.8 37.7 55.8 44.4 23 24 A T E -A 219 0A 18 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.916 6.1-179.5-132.0 165.1 34.7 53.4 44.1 24 25 A A E -A 218 0A 3 194,-2.3 194,-2.6 -2,-0.3 80,-0.1 -0.985 3.0-171.2-155.7 157.0 34.0 49.7 43.7 25 26 A N - 0 0 33 -2,-0.3 192,-0.1 192,-0.2 44,-0.1 -0.992 38.3 -86.1-147.5 155.5 31.0 47.4 43.4 26 27 A P - 0 0 6 0, 0.0 44,-0.1 0, 0.0 43,-0.1 -0.215 41.8-120.6 -54.9 148.1 30.3 43.6 43.3 27 28 A A S S+ 0 0 103 41,-0.1 2,-0.7 43,-0.1 43,-0.1 0.788 86.4 96.9 -68.5 -26.0 30.7 42.2 39.8 28 29 A N - 0 0 59 41,-0.4 41,-2.5 1,-0.0 2,-0.6 -0.518 59.8-163.0 -70.2 106.2 27.1 40.9 39.6 29 30 A C E -I 68 0B 51 -2,-0.7 2,-0.6 39,-0.2 39,-0.2 -0.836 3.2-162.3 -98.7 117.4 25.0 43.5 37.7 30 31 A V E -I 67 0B 20 37,-3.4 37,-1.7 -2,-0.6 2,-0.1 -0.874 13.5-134.1-108.1 115.7 21.2 43.1 38.2 31 32 A E E -I 66 0B 83 -2,-0.6 35,-0.3 35,-0.2 3,-0.1 -0.406 4.5-150.6 -68.0 140.6 18.8 44.8 35.8 32 33 A Q S > S+ 0 0 3 33,-2.9 3,-1.5 1,-0.2 34,-0.1 0.862 88.6 68.6 -78.8 -35.5 15.9 46.6 37.5 33 34 A S T 3 S+ 0 0 72 32,-0.5 -1,-0.2 1,-0.3 4,-0.1 0.849 114.5 27.4 -52.3 -38.4 13.5 46.1 34.6 34 35 A T T 3> S+ 0 0 85 1,-0.1 4,-1.9 2,-0.1 -1,-0.3 0.224 91.2 104.4-108.1 9.4 13.3 42.3 35.2 35 36 A Y H <> S+ 0 0 2 -3,-1.5 4,-3.4 1,-0.2 5,-0.3 0.901 74.0 58.5 -64.8 -41.7 14.1 42.3 39.0 36 37 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.911 109.1 47.3 -53.2 -39.6 10.5 41.7 40.1 37 38 A D H > S+ 0 0 82 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.925 115.5 44.2 -65.6 -44.4 10.5 38.4 38.1 38 39 A F H X S+ 0 0 48 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.939 116.9 45.6 -62.4 -48.0 13.9 37.4 39.4 39 40 A Y H X S+ 0 0 0 -4,-3.4 4,-1.8 2,-0.2 -2,-0.2 0.902 112.6 47.4 -70.2 -41.9 13.0 38.2 43.0 40 41 A F H <>S+ 0 0 0 -4,-2.7 5,-3.0 -5,-0.3 6,-0.3 0.841 116.3 48.1 -70.7 -27.8 9.6 36.7 43.2 41 42 A K H ><5S+ 0 0 95 -4,-1.6 3,-1.5 -5,-0.3 -2,-0.2 0.929 111.4 46.4 -73.3 -47.7 11.0 33.6 41.6 42 43 A I H 3<5S+ 0 0 24 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.804 113.6 50.2 -69.2 -26.5 14.1 33.2 43.8 43 44 A T T 3<5S- 0 0 11 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.195 111.7-119.7 -93.1 14.4 12.0 33.8 47.0 44 45 A N T < 5S+ 0 0 139 -3,-1.5 -3,-0.2 1,-0.1 3,-0.2 0.874 76.4 125.4 52.2 43.1 9.4 31.1 45.9 45 46 A S > < + 0 0 2 -5,-3.0 3,-1.5 -6,-0.2 7,-0.2 0.034 15.5 121.6-122.7 28.6 6.6 33.8 45.9 46 47 A E T 3 S+ 0 0 91 -6,-0.3 -1,-0.1 1,-0.3 -5,-0.1 0.782 70.3 64.1 -67.0 -24.3 5.1 33.5 42.4 47 48 A H T 3 S+ 0 0 138 1,-0.2 2,-2.1 -3,-0.2 -1,-0.3 0.701 80.1 84.8 -68.9 -21.0 1.7 32.7 43.8 48 49 A K <> + 0 0 70 -3,-1.5 4,-2.4 1,-0.2 5,-0.2 -0.470 59.5 165.0 -82.5 70.1 1.5 36.2 45.4 49 50 A T H > + 0 0 78 -2,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.863 68.0 43.2 -61.0 -46.7 0.3 37.8 42.2 50 51 A E H > S+ 0 0 122 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.918 113.6 52.4 -73.7 -32.7 -1.0 41.1 43.4 51 52 A L H > S+ 0 0 11 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.935 109.2 49.9 -62.9 -43.1 2.1 41.6 45.6 52 53 A K H X S+ 0 0 46 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.902 108.4 52.9 -60.6 -39.8 4.4 41.0 42.7 53 54 A E H X S+ 0 0 86 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.932 109.0 50.1 -60.6 -42.8 2.3 43.5 40.6 54 55 A K H X S+ 0 0 76 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.907 109.6 51.2 -59.6 -43.7 2.9 46.0 43.4 55 56 A F H X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.886 105.7 54.3 -65.2 -39.6 6.6 45.3 43.4 56 57 A Q H X S+ 0 0 58 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.925 108.5 49.5 -64.2 -37.5 6.8 45.8 39.7 57 58 A R H X S+ 0 0 138 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.937 111.0 50.4 -64.5 -41.9 5.2 49.2 40.1 58 59 A M H X S+ 0 0 42 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.932 114.3 43.7 -56.9 -46.9 7.8 50.0 42.9 59 60 A C H >< S+ 0 0 3 -4,-3.0 3,-0.6 1,-0.2 5,-0.5 0.912 112.1 52.7 -68.2 -37.6 10.7 49.0 40.7 60 61 A D H 3< S+ 0 0 96 -4,-2.8 3,-0.4 -5,-0.3 -1,-0.2 0.855 114.6 42.0 -69.2 -28.7 9.4 50.8 37.6 61 62 A K H 3< S+ 0 0 157 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.542 92.1 88.2 -88.9 -6.2 9.0 54.0 39.6 62 63 A S S << S- 0 0 3 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.1 0.724 84.8-139.1 -68.2 -20.9 12.3 53.6 41.4 63 64 A M + 0 0 102 -3,-0.4 2,-0.5 -4,-0.4 271,-0.1 0.753 61.1 130.3 63.5 23.9 14.3 55.4 38.6 64 65 A I - 0 0 8 -5,-0.5 -1,-0.3 1,-0.1 267,-0.2 -0.932 37.4-177.0-103.3 130.4 17.0 52.7 39.1 65 66 A K - 0 0 112 266,-2.7 -33,-2.9 -2,-0.5 -32,-0.5 0.796 68.5 -9.7 -92.2 -36.9 18.2 51.0 35.9 66 67 A R E -I 31 0B 63 265,-1.6 -1,-0.4 -35,-0.3 2,-0.3 -0.978 54.0-157.0-157.8 161.0 20.6 48.5 37.6 67 68 A R E -I 30 0B 2 -37,-1.7 -37,-3.4 -2,-0.3 2,-0.5 -0.964 21.4-126.7-137.7 152.0 22.2 47.6 40.9 68 69 A Y E -I 29 0B 52 265,-0.4 148,-2.4 148,-0.4 2,-0.4 -0.893 32.4-170.4 -98.7 131.3 25.4 45.6 41.7 69 70 A M - 0 0 8 -41,-2.5 -41,-0.4 -2,-0.5 123,-0.1 -0.987 32.4-157.4-131.1 129.4 24.8 42.8 44.2 70 71 A Y S S+ 0 0 60 -2,-0.4 2,-0.2 -43,-0.1 -1,-0.1 0.901 82.4 85.3 -55.5 -45.2 27.1 40.4 46.1 71 72 A L - 0 0 5 -3,-0.1 2,-0.3 4,-0.1 -2,-0.1 -0.456 63.6-177.7 -64.2 133.2 24.1 38.1 46.3 72 73 A T > - 0 0 41 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.777 42.9-101.0-122.7 169.8 23.8 35.8 43.3 73 74 A E H > S+ 0 0 107 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.917 123.5 50.7 -56.4 -41.9 21.3 33.2 42.3 74 75 A E H > S+ 0 0 116 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.929 110.7 46.8 -65.6 -44.6 23.7 30.5 43.3 75 76 A I H > S+ 0 0 30 1,-0.2 4,-0.6 2,-0.2 3,-0.3 0.926 113.6 49.4 -62.8 -41.2 24.3 32.0 46.8 76 77 A L H >< S+ 0 0 4 -4,-2.8 3,-1.2 1,-0.2 7,-0.2 0.907 106.3 55.3 -65.1 -37.0 20.6 32.5 47.3 77 78 A K H 3< S+ 0 0 145 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.815 108.5 49.9 -67.0 -25.7 19.8 28.9 46.2 78 79 A E H 3< S+ 0 0 112 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.553 112.3 50.3 -83.9 -8.6 22.2 27.8 49.0 79 80 A N XX + 0 0 34 -3,-1.2 3,-1.9 -4,-0.6 4,-1.3 -0.531 56.1 161.3-131.1 68.1 20.6 30.0 51.6 80 81 A P H 3> S+ 0 0 81 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.835 76.9 63.5 -57.2 -29.9 16.8 29.4 51.5 81 82 A N H 34 S+ 0 0 74 1,-0.2 6,-0.5 2,-0.2 -2,-0.1 0.720 101.3 50.9 -69.7 -19.6 16.6 31.0 55.0 82 83 A V H <4 S+ 0 0 2 -3,-1.9 -1,-0.2 -6,-0.2 117,-0.2 0.762 106.8 55.3 -80.6 -27.3 17.8 34.3 53.5 83 84 A C H < S+ 0 0 13 -4,-1.3 -2,-0.2 -7,-0.2 -1,-0.2 0.674 91.8 88.8 -80.6 -15.6 15.1 34.0 50.8 84 85 A E S < S- 0 0 101 -4,-0.9 115,-1.0 114,-0.1 3,-0.4 -0.443 86.1-122.2 -74.4 154.2 12.3 33.7 53.4 85 86 A Y S S+ 0 0 49 113,-0.3 2,-0.2 1,-0.2 -1,-0.1 0.943 101.3 6.7 -62.3 -44.4 10.7 36.9 54.7 86 87 A M S S+ 0 0 84 112,-0.1 -1,-0.2 2,-0.0 -4,-0.1 -0.631 85.7 133.0-146.1 85.8 11.6 36.0 58.3 87 88 A A - 0 0 5 -6,-0.5 2,-0.1 -3,-0.4 3,-0.1 -0.962 65.6 -86.1-130.4 149.4 13.9 33.0 59.0 88 89 A P S S+ 0 0 93 0, 0.0 172,-0.3 0, 0.0 171,-0.1 -0.297 73.4 128.6 -51.0 120.1 16.9 32.5 61.2 89 90 A S > + 0 0 9 170,-2.8 4,-2.3 169,-0.1 171,-0.2 0.387 21.5 110.5-161.9 2.0 19.8 33.6 59.0 90 91 A L H > S+ 0 0 35 169,-2.7 4,-3.3 1,-0.2 5,-0.3 0.874 80.8 55.8 -59.3 -38.6 22.1 36.1 60.7 91 92 A D H > S+ 0 0 126 168,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.946 111.2 43.9 -61.8 -46.5 25.0 33.7 61.0 92 93 A A H > S+ 0 0 30 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.919 115.8 48.4 -61.2 -41.2 25.0 33.0 57.2 93 94 A R H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 3,-0.2 0.925 111.2 49.7 -65.2 -45.7 24.5 36.7 56.5 94 95 A Q H X S+ 0 0 34 -4,-3.3 4,-3.3 1,-0.2 5,-0.4 0.944 105.8 56.8 -56.5 -46.8 27.4 37.8 58.8 95 96 A D H < S+ 0 0 123 -4,-2.3 4,-0.5 -5,-0.3 -1,-0.2 0.864 111.2 45.0 -58.1 -34.5 29.7 35.2 57.3 96 97 A M H X S+ 0 0 14 -4,-1.3 4,-2.7 -3,-0.2 3,-0.4 0.963 119.3 37.5 -68.4 -53.5 29.1 36.9 53.9 97 98 A V H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.728 102.9 66.2 -83.9 -21.9 29.4 40.5 54.9 98 99 A V H < S+ 0 0 37 -4,-3.3 -1,-0.2 -5,-0.2 -3,-0.1 0.821 117.8 31.7 -65.9 -25.3 32.3 40.3 57.5 99 100 A V H > S+ 0 0 99 -4,-0.5 4,-2.1 -3,-0.4 -2,-0.2 0.876 120.8 48.5 -90.6 -47.8 34.4 39.2 54.4 100 101 A E H X S+ 0 0 12 -4,-2.7 4,-2.9 2,-0.2 5,-0.4 0.854 103.6 59.6 -71.5 -31.5 32.7 41.2 51.6 101 102 A V H X S+ 0 0 2 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.968 114.1 35.6 -62.8 -53.7 32.6 44.6 53.3 102 103 A P H > S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.872 116.8 55.6 -66.5 -34.8 36.4 44.8 53.8 103 104 A R H X S+ 0 0 86 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.961 114.1 39.1 -57.8 -49.6 37.0 43.1 50.4 104 105 A L H X S+ 0 0 0 -4,-2.9 4,-2.0 1,-0.2 5,-0.2 0.928 114.7 53.5 -67.2 -41.7 34.9 45.6 48.5 105 106 A G H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.4 -1,-0.2 0.894 104.6 56.5 -61.9 -36.6 36.2 48.5 50.6 106 107 A K H X S+ 0 0 81 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.918 104.8 51.9 -58.4 -45.8 39.8 47.5 49.8 107 108 A E H X S+ 0 0 77 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.966 113.3 43.5 -59.6 -47.8 39.1 47.7 46.1 108 109 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 112,-0.3 0.929 114.0 51.6 -61.9 -44.4 37.7 51.2 46.5 109 110 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.904 105.1 54.5 -61.3 -43.1 40.6 52.2 48.8 110 111 A V H X S+ 0 0 73 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.899 109.4 49.0 -58.9 -37.9 43.3 51.0 46.5 111 112 A K H X S+ 0 0 111 -4,-1.6 4,-2.3 -5,-0.2 -1,-0.2 0.912 111.6 48.2 -68.0 -41.1 41.9 53.2 43.7 112 113 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.922 113.1 48.1 -65.0 -42.7 41.7 56.3 46.0 113 114 A I H X S+ 0 0 24 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.926 110.3 51.8 -65.7 -42.4 45.3 55.7 47.2 114 115 A K H < S+ 0 0 178 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.932 112.0 46.4 -57.1 -46.8 46.5 55.3 43.6 115 116 A E H < S+ 0 0 64 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.915 110.6 52.7 -61.9 -45.5 44.8 58.6 42.6 116 117 A W H < S- 0 0 11 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.940 92.6-157.5 -56.6 -47.3 46.2 60.4 45.7 117 118 A G < + 0 0 52 -4,-2.8 -3,-0.1 1,-0.3 -1,-0.1 0.448 47.2 113.1 90.9 -5.5 49.7 59.2 44.7 118 119 A Q S S- 0 0 51 -5,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.582 78.2 -77.6-100.8 163.2 51.4 59.4 48.1 119 120 A P > - 0 0 69 0, 0.0 3,-2.2 0, 0.0 4,-0.1 -0.324 30.8-134.0 -60.9 135.1 52.7 56.5 50.2 120 121 A K G > S+ 0 0 85 1,-0.3 3,-1.6 2,-0.2 30,-0.4 0.697 103.2 74.3 -63.8 -14.3 50.0 54.7 52.1 121 122 A S G 3 S+ 0 0 52 1,-0.3 -1,-0.3 28,-0.1 28,-0.0 0.626 86.2 64.8 -71.4 -11.1 52.4 54.9 55.2 122 123 A K G < S+ 0 0 133 -3,-2.2 2,-0.7 61,-0.0 -1,-0.3 0.455 74.0 107.1 -88.7 -3.5 51.3 58.6 55.3 123 124 A I < + 0 0 3 -3,-1.6 27,-0.3 1,-0.2 62,-0.2 -0.704 41.5 172.4 -77.1 118.3 47.7 57.6 56.1 124 125 A T + 0 0 43 60,-2.0 30,-2.8 -2,-0.7 2,-0.3 0.699 59.1 35.6 -99.4 -24.6 47.4 58.5 59.7 125 126 A H E -cd 154 185A 6 59,-1.6 61,-2.8 28,-0.2 2,-0.4 -0.971 60.2-163.2-135.1 144.2 43.6 58.0 60.3 126 127 A L E -cd 155 186A 0 28,-2.7 30,-2.0 -2,-0.3 2,-0.5 -0.996 2.3-171.7-133.1 123.8 41.1 55.4 59.0 127 128 A I E -cd 156 187A 0 59,-2.7 61,-2.7 -2,-0.4 2,-0.4 -0.979 7.1-174.1-109.4 125.6 37.4 55.8 59.1 128 129 A V E -cd 157 188A 0 28,-2.3 30,-3.4 -2,-0.5 2,-0.4 -0.984 2.8-173.6-122.2 135.4 35.3 52.7 58.1 129 130 A C E +cd 158 189A 0 59,-2.7 61,-2.4 -2,-0.4 2,-0.3 -0.995 13.3 149.9-133.8 127.6 31.6 52.9 57.8 130 131 A T E -c 159 0A 0 28,-2.3 31,-0.9 -2,-0.4 30,-0.9 -0.985 34.6-162.7-150.9 153.3 29.1 50.1 57.1 131 132 A T S S+ 0 0 19 -2,-0.3 2,-0.7 59,-0.3 60,-0.1 0.185 76.8 86.9-109.3 4.9 25.5 49.2 57.9 132 133 A S S S- 0 0 6 58,-0.4 -31,-0.1 1,-0.1 -1,-0.1 -0.860 94.7 -28.5-118.8 103.5 26.0 45.5 56.9 133 134 A G - 0 0 3 -2,-0.7 27,-0.3 -3,-0.1 2,-0.3 0.114 55.4-131.6 85.7 161.2 27.3 43.2 59.6 134 135 A V + 0 0 49 25,-0.1 2,-0.3 -3,-0.1 -36,-0.1 -0.976 25.5 164.6-143.2 155.8 29.5 43.7 62.7 135 136 A D - 0 0 69 -2,-0.3 4,-0.2 -37,-0.0 0, 0.0 -0.971 35.2 -96.4-163.7 162.5 32.5 41.9 64.1 136 137 A M S S+ 0 0 168 -2,-0.3 2,-0.2 2,-0.1 -2,-0.0 -0.992 115.2 30.9-130.6 122.2 35.4 42.2 66.6 137 138 A P S S- 0 0 72 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.692 112.4-136.4 -59.3 151.6 38.1 43.2 65.5 138 139 A G >> - 0 0 7 -2,-0.2 4,-2.1 1,-0.1 3,-0.5 0.006 24.6 -83.4 -80.5-172.9 36.0 45.2 63.0 139 140 A A H 3> S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.739 125.5 64.6 -61.5 -25.3 36.2 46.0 59.3 140 141 A D H 3> S+ 0 0 11 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.909 104.0 44.2 -65.3 -45.3 38.7 48.7 60.2 141 142 A Y H <> S+ 0 0 101 -3,-0.5 4,-2.6 1,-0.2 -2,-0.2 0.933 113.0 52.5 -61.5 -47.7 41.2 46.2 61.5 142 143 A Q H X S+ 0 0 49 -4,-2.1 4,-3.3 1,-0.2 -2,-0.2 0.905 110.3 46.4 -59.7 -40.8 40.6 44.0 58.4 143 144 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 6,-0.3 0.866 108.7 56.2 -71.3 -32.6 41.2 46.9 56.0 144 145 A T H X>S+ 0 0 16 -4,-2.0 5,-1.8 2,-0.2 4,-1.1 0.948 114.3 40.5 -57.9 -46.9 44.3 47.9 57.9 145 146 A K H ><5S+ 0 0 139 -4,-2.6 3,-0.7 2,-0.2 -2,-0.2 0.966 115.9 48.8 -67.2 -51.8 45.6 44.3 57.4 146 147 A L H 3<5S+ 0 0 74 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.873 119.2 38.5 -58.3 -40.4 44.4 44.0 53.8 147 148 A L H 3<5S- 0 0 15 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.601 104.8-124.2 -83.9 -13.0 45.9 47.3 52.7 148 149 A G T <<5 + 0 0 31 -4,-1.1 -3,-0.2 -3,-0.7 -4,-0.1 0.910 47.8 169.0 64.1 41.3 49.1 47.1 54.7 149 150 A L < - 0 0 10 -5,-1.8 -28,-0.1 -6,-0.3 -1,-0.1 -0.372 49.0 -78.2 -69.7 165.4 48.5 50.4 56.5 150 151 A R > - 0 0 89 -30,-0.4 3,-1.9 -27,-0.3 -1,-0.1 -0.410 37.7-125.0 -62.6 141.6 50.7 51.2 59.4 151 152 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.731 109.5 59.3 -62.7 -18.1 49.6 49.3 62.6 152 153 A Y T 3 S+ 0 0 164 2,-0.1 2,-0.1 -27,-0.0 -2,-0.1 0.121 71.1 134.4-100.4 18.6 49.4 52.7 64.4 153 154 A V < - 0 0 8 -3,-1.9 2,-0.6 1,-0.1 -28,-0.2 -0.484 64.2-117.8 -60.3 138.1 46.8 54.1 62.0 154 155 A K E -c 125 0A 120 -30,-2.8 -28,-2.7 -2,-0.1 2,-0.3 -0.774 36.8-152.7 -85.5 115.0 44.1 55.8 64.2 155 156 A R E -c 126 0A 108 -2,-0.6 2,-0.4 -30,-0.2 -28,-0.2 -0.635 23.3-172.8-105.3 144.5 40.8 53.9 63.5 156 157 A Y E -c 127 0A 68 -30,-2.0 -28,-2.3 -2,-0.3 2,-0.8 -0.940 13.9-162.2-129.9 98.5 37.2 55.0 63.7 157 158 A M E -c 128 0A 47 -2,-0.4 2,-0.7 -30,-0.2 -28,-0.2 -0.878 4.4-168.9 -97.6 108.0 34.9 52.0 63.2 158 159 A M E +c 129 0A 42 -30,-3.4 -28,-2.3 -2,-0.8 2,-0.3 -0.878 14.5 176.1-100.5 99.6 31.4 53.2 62.3 159 160 A Y E +c 130 0A 52 -2,-0.7 -28,-0.2 -30,-0.2 -25,-0.1 -0.778 56.3 6.7-108.0 147.1 28.8 50.3 62.4 160 161 A Q S S+ 0 0 71 -30,-0.9 -29,-0.2 -27,-0.3 -1,-0.2 0.782 81.3 139.6 55.7 37.9 25.1 50.1 62.0 161 162 A Q - 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