==== 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 13-OCT-99 1D6H . COMPND 2 MOLECULE: CHALCONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MEDICAGO SATIVA; . AUTHOR J.M.JEZ,J.L.FERRER,M.E.BOWMAN,R.A.DIXON,J.P.NOEL . 387 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16617.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 72.6 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 . 53 13.7 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 . 2 0.5 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 . 22 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 1 1 0 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 . 1 1 1 0 1 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 3 A S > 0 0 111 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -82.4 54.1 73.6 77.0 2 4 A V H > + 0 0 118 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.945 360.0 48.5 -61.5 -39.3 50.6 72.1 76.5 3 5 A S H > S+ 0 0 74 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.917 112.1 49.5 -65.9 -34.7 49.6 75.2 74.5 4 6 A E H > S+ 0 0 144 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.855 112.2 47.4 -68.0 -37.5 52.9 74.9 72.4 5 7 A I H X S+ 0 0 96 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.945 112.2 50.9 -64.3 -49.3 52.2 71.2 71.8 6 8 A R H X S+ 0 0 62 -4,-3.1 4,-1.1 1,-0.2 -2,-0.2 0.917 110.5 48.9 -58.1 -44.2 48.6 72.1 70.8 7 9 A K H < S+ 0 0 156 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.904 114.9 43.5 -65.7 -37.7 49.8 74.8 68.4 8 10 A A H < S+ 0 0 56 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.753 110.8 57.1 -77.0 -19.1 52.3 72.4 66.7 9 11 A Q H < S+ 0 0 93 -4,-1.7 171,-2.8 -3,-0.2 -1,-0.2 0.749 91.2 84.0 -84.7 -26.6 49.9 69.5 66.6 10 12 A R S < S- 0 0 128 -4,-1.1 169,-0.2 -3,-0.3 168,-0.2 -0.500 70.6-127.7 -92.6 148.3 47.1 71.1 64.6 11 13 A A - 0 0 10 166,-0.6 169,-0.1 -2,-0.2 -1,-0.1 -0.320 14.3-142.8 -77.6 179.0 46.6 71.5 60.9 12 14 A E + 0 0 179 167,-0.1 -1,-0.1 2,-0.1 165,-0.1 0.847 64.4 48.0-110.0 -54.2 45.8 74.9 59.3 13 15 A G S S- 0 0 23 1,-0.2 3,-0.1 3,-0.0 -2,-0.1 -0.312 91.0 -69.7 -85.6 179.0 43.3 74.8 56.4 14 16 A P - 0 0 50 0, 0.0 211,-0.3 0, 0.0 -1,-0.2 -0.275 58.6 -94.3 -65.2 138.4 39.9 73.2 55.7 15 17 A A - 0 0 0 222,-0.2 222,-2.8 158,-0.2 2,-0.4 -0.332 49.0-159.2 -53.2 130.1 39.7 69.4 55.3 16 18 A T E -AB 223 236A 1 207,-2.7 207,-2.4 220,-0.2 2,-0.5 -0.944 20.3-128.9-123.6 138.9 39.9 68.6 51.6 17 19 A I E +AB 222 235A 0 218,-2.3 217,-3.1 -2,-0.4 218,-1.1 -0.729 31.3 173.3 -78.8 119.1 38.8 65.6 49.6 18 20 A L E + 0 0 2 203,-3.1 214,-0.4 -2,-0.5 2,-0.3 0.454 59.8 11.0-113.6 -5.1 41.9 64.6 47.6 19 21 A A E -A 221 0A 0 202,-0.8 202,-1.7 212,-0.1 -1,-0.4 -0.907 54.5-168.2-166.6 149.0 40.9 61.3 45.9 20 22 A I E +A 220 0A 3 -2,-0.3 2,-0.3 200,-0.2 200,-0.2 -0.984 11.7 170.3-138.4 133.6 37.8 59.3 45.4 21 23 A G E -A 219 0A 4 198,-2.3 198,-2.8 -2,-0.3 2,-0.3 -0.962 11.1-163.8-141.6 147.3 37.6 55.7 44.2 22 24 A T E -A 218 0A 18 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.946 6.1-172.8-130.9 157.6 34.6 53.3 44.1 23 25 A A E -A 217 0A 3 194,-2.4 194,-2.3 -2,-0.3 80,-0.1 -0.950 0.7-172.0-143.9 161.3 34.0 49.5 43.6 24 26 A N - 0 0 32 -2,-0.3 192,-0.1 192,-0.2 44,-0.1 -0.980 38.5 -91.1-147.6 150.0 30.9 47.3 43.2 25 27 A P - 0 0 5 0, 0.0 43,-0.1 0, 0.0 44,-0.1 -0.334 41.5-116.7 -59.3 151.9 30.4 43.5 43.2 26 28 A A S S+ 0 0 103 41,-0.1 2,-0.7 43,-0.1 43,-0.1 0.787 86.4 100.7 -70.5 -17.2 30.6 42.1 39.7 27 29 A N - 0 0 57 41,-0.3 41,-2.6 1,-0.1 2,-0.5 -0.468 57.6-162.0 -79.9 112.3 27.0 40.8 39.5 28 30 A C E -I 67 0B 53 -2,-0.7 2,-0.6 39,-0.2 39,-0.2 -0.796 2.5-163.1 -87.9 120.1 24.9 43.3 37.5 29 31 A V E -I 66 0B 20 37,-3.3 37,-1.8 -2,-0.5 2,-0.1 -0.890 14.5-136.9-114.1 114.3 21.1 42.9 38.1 30 32 A E E -I 65 0B 77 -2,-0.6 35,-0.3 35,-0.2 3,-0.1 -0.495 5.6-148.4 -67.7 143.8 18.8 44.6 35.6 31 33 A Q S > S+ 0 0 4 33,-2.4 3,-2.1 1,-0.2 -1,-0.2 0.866 89.0 65.8 -81.4 -30.8 15.9 46.4 37.3 32 34 A S T 3 S+ 0 0 72 32,-0.5 -1,-0.2 1,-0.3 4,-0.1 0.850 112.9 30.3 -58.9 -43.4 13.4 45.8 34.4 33 35 A T T 3> S+ 0 0 86 1,-0.1 4,-1.9 -3,-0.1 -1,-0.3 0.117 93.8 103.3 -96.1 8.0 13.3 42.0 34.9 34 36 A Y H <> S+ 0 0 4 -3,-2.1 4,-3.5 1,-0.2 5,-0.3 0.901 72.6 56.6 -70.2 -38.2 14.0 42.1 38.6 35 37 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.871 109.6 47.5 -60.9 -34.5 10.4 41.5 39.8 36 38 A D H > S+ 0 0 78 2,-0.2 4,-1.9 3,-0.2 5,-0.2 0.929 116.0 44.1 -70.9 -46.5 10.3 38.2 37.8 37 39 A F H X S+ 0 0 69 -4,-1.9 4,-3.3 2,-0.2 5,-0.2 0.957 117.5 44.8 -58.8 -50.4 13.8 37.1 39.1 38 40 A Y H X S+ 0 0 0 -4,-3.5 4,-1.8 2,-0.2 -2,-0.2 0.942 113.4 48.0 -67.4 -46.7 13.0 38.1 42.7 39 41 A F H <>S+ 0 0 0 -4,-2.4 5,-3.4 -5,-0.3 6,-0.5 0.883 117.3 43.3 -66.0 -29.2 9.5 36.6 42.9 40 42 A K H ><5S+ 0 0 124 -4,-1.9 3,-1.7 -5,-0.2 -1,-0.2 0.920 111.3 52.8 -79.1 -44.2 10.8 33.3 41.4 41 43 A I H 3<5S+ 0 0 20 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.767 112.8 46.0 -63.9 -21.0 13.9 33.2 43.5 42 44 A T T 3<5S- 0 0 12 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.177 113.0-117.3-103.6 21.5 11.9 33.6 46.7 43 45 A N T < 5S+ 0 0 140 -3,-1.7 -3,-0.2 1,-0.1 3,-0.2 0.908 79.1 124.5 44.8 44.7 9.2 31.0 45.7 44 46 A S > < + 0 0 7 -5,-3.4 3,-1.8 -6,-0.2 -4,-0.2 0.180 18.9 118.1-116.7 18.6 6.6 33.7 45.6 45 47 A E T 3 S+ 0 0 80 -6,-0.5 -1,-0.1 1,-0.3 -5,-0.1 0.688 70.7 64.0 -57.6 -27.9 5.2 33.4 42.1 46 48 A H T 3 S+ 0 0 138 1,-0.2 2,-2.4 -3,-0.2 -1,-0.3 0.760 81.4 85.8 -65.8 -32.4 1.8 32.5 43.4 47 49 A K <> + 0 0 66 -3,-1.8 4,-2.6 1,-0.2 5,-0.2 -0.341 54.2 163.2 -70.2 71.0 1.5 36.0 45.0 48 50 A T H > + 0 0 87 -2,-2.4 4,-1.9 1,-0.2 5,-0.2 0.846 68.8 48.0 -58.2 -54.3 0.2 37.8 42.0 49 51 A E H > S+ 0 0 167 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.946 114.6 47.5 -54.4 -49.0 -1.2 41.0 43.6 50 52 A L H > S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.918 110.2 52.6 -60.2 -44.0 2.1 41.5 45.5 51 53 A K H X S+ 0 0 42 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.837 108.5 49.0 -60.1 -42.6 4.2 40.9 42.4 52 54 A E H X S+ 0 0 98 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.892 110.0 52.9 -60.6 -47.0 2.3 43.5 40.4 53 55 A K H X S+ 0 0 82 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.940 110.3 47.7 -54.3 -50.9 2.8 45.9 43.3 54 56 A F H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.807 107.4 55.2 -63.6 -37.8 6.5 45.1 43.2 55 57 A Q H X S+ 0 0 56 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.887 107.9 50.3 -61.9 -39.4 6.8 45.6 39.4 56 58 A R H X S+ 0 0 105 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.939 110.4 49.1 -63.6 -47.8 5.2 49.1 39.8 57 59 A M H X S+ 0 0 40 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.907 114.1 45.9 -52.1 -52.0 7.8 49.9 42.5 58 60 A C H >< S+ 0 0 3 -4,-2.3 3,-0.8 2,-0.2 5,-0.5 0.956 113.9 47.9 -60.2 -52.4 10.7 48.7 40.3 59 61 A D H 3< S+ 0 0 96 -4,-3.1 3,-0.4 1,-0.2 -2,-0.2 0.816 116.7 44.2 -55.1 -33.9 9.3 50.6 37.2 60 62 A K H 3< S+ 0 0 122 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.714 92.4 85.5 -84.1 -12.4 8.9 53.8 39.3 61 63 A S S << S- 0 0 4 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.693 84.7-139.4 -64.4 -31.3 12.2 53.4 41.0 62 64 A M + 0 0 121 -4,-0.5 2,-0.5 -3,-0.4 271,-0.1 0.797 62.1 128.5 70.5 24.5 14.2 55.2 38.3 63 65 A I - 0 0 9 -5,-0.5 -1,-0.3 1,-0.1 267,-0.2 -0.983 39.4-175.3-111.3 124.3 16.9 52.6 38.8 64 66 A K - 0 0 111 266,-2.4 -33,-2.4 -2,-0.5 -32,-0.5 0.696 68.0 -13.9 -88.0 -35.4 18.1 50.8 35.7 65 67 A R E -I 30 0B 49 265,-1.4 -1,-0.3 -35,-0.3 2,-0.3 -0.978 53.1-153.7-160.5 162.8 20.4 48.3 37.5 66 68 A R E -I 29 0B 2 -37,-1.8 -37,-3.3 -2,-0.3 2,-0.4 -0.945 20.7-126.8-139.9 151.6 22.2 47.4 40.7 67 69 A Y E -I 28 0B 51 265,-0.5 148,-2.3 148,-0.4 2,-0.4 -0.894 33.0-172.1 -98.2 135.2 25.3 45.5 41.5 68 70 A M - 0 0 8 -41,-2.6 -41,-0.3 -2,-0.4 123,-0.1 -0.973 34.2-154.7-143.2 127.2 24.8 42.7 44.0 69 71 A Y S S+ 0 0 58 -2,-0.4 2,-0.2 -43,-0.1 5,-0.1 0.903 83.4 84.8 -58.3 -41.5 27.0 40.3 45.9 70 72 A L - 0 0 6 -3,-0.1 2,-0.2 4,-0.1 -2,-0.1 -0.540 62.1-179.5 -71.4 130.6 24.1 38.0 46.1 71 73 A T > - 0 0 43 -2,-0.2 4,-2.3 1,-0.0 5,-0.1 -0.727 43.8-103.1-115.7 175.2 23.7 35.8 43.0 72 74 A E H > S+ 0 0 95 -2,-0.2 4,-2.8 2,-0.2 5,-0.2 0.895 123.6 54.5 -66.2 -37.1 21.1 33.1 42.2 73 75 A E H > S+ 0 0 133 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.977 109.9 45.6 -64.0 -48.4 23.7 30.4 43.1 74 76 A I H 4 S+ 0 0 35 1,-0.2 4,-0.4 2,-0.2 3,-0.4 0.942 113.5 50.8 -57.4 -45.2 24.3 32.0 46.5 75 77 A L H >< S+ 0 0 4 -4,-2.3 3,-1.4 1,-0.2 7,-0.3 0.896 105.1 55.4 -65.3 -27.3 20.5 32.3 47.0 76 78 A K H 3< S+ 0 0 143 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.801 108.0 50.5 -77.5 -23.7 19.8 28.6 46.1 77 79 A E T 3< S+ 0 0 124 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.467 114.0 46.1 -87.1 -3.3 22.3 27.7 48.8 78 80 A N X> + 0 0 30 -3,-1.4 3,-1.8 -4,-0.4 4,-1.0 -0.497 56.2 160.9-135.1 67.0 20.5 29.9 51.4 79 81 A P H 3> S+ 0 0 76 0, 0.0 4,-1.0 0, 0.0 3,-0.4 0.840 76.7 66.0 -55.6 -27.9 16.7 29.4 51.3 80 82 A N H 34 S+ 0 0 67 1,-0.2 6,-0.6 2,-0.2 3,-0.2 0.833 100.7 50.9 -65.2 -22.9 16.5 30.9 54.8 81 83 A V H <4 S+ 0 0 0 -3,-1.8 -1,-0.2 1,-0.2 117,-0.2 0.850 106.3 56.2 -81.6 -25.8 17.7 34.2 53.2 82 84 A C H < S+ 0 0 12 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.531 92.0 82.9 -83.5 -17.0 15.0 33.8 50.6 83 85 A E S < S- 0 0 105 -4,-1.0 115,-1.2 -3,-0.2 3,-0.4 -0.492 89.5-116.5 -77.7 162.5 12.2 33.6 53.1 84 86 A Y S S+ 0 0 41 113,-0.3 2,-0.2 115,-0.3 -1,-0.1 0.934 102.1 4.4 -63.5 -45.7 10.7 36.9 54.5 85 87 A M S S+ 0 0 84 112,-0.1 -1,-0.2 2,-0.0 -4,-0.1 -0.604 82.8 136.8-146.1 86.2 11.8 36.0 58.0 86 88 A A - 0 0 5 -6,-0.6 -3,-0.0 -3,-0.4 3,-0.0 -0.970 65.6 -85.9-126.8 147.7 13.8 32.9 58.7 87 89 A P S S+ 0 0 90 0, 0.0 172,-0.3 0, 0.0 171,-0.1 -0.217 73.5 131.6 -47.1 120.7 16.9 32.5 61.1 88 90 A S > + 0 0 9 170,-3.9 4,-2.3 169,-0.1 171,-0.2 0.404 19.8 113.1-165.9 6.9 19.8 33.5 58.8 89 91 A L H > S+ 0 0 32 169,-3.1 4,-2.8 2,-0.2 5,-0.2 0.858 80.8 52.7 -61.4 -36.6 22.0 36.0 60.6 90 92 A D H > S+ 0 0 125 168,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.939 111.5 47.7 -68.7 -42.4 25.1 33.6 60.8 91 93 A A H > S+ 0 0 34 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.892 115.5 43.7 -61.7 -53.7 24.8 33.0 57.1 92 94 A R H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 3,-0.3 0.909 113.1 52.5 -54.8 -40.3 24.5 36.7 56.2 93 95 A Q H X S+ 0 0 33 -4,-2.8 4,-3.2 1,-0.3 5,-0.3 0.910 105.2 54.5 -66.5 -41.4 27.3 37.7 58.6 94 96 A D H < S+ 0 0 117 -4,-2.3 4,-0.4 -5,-0.2 -1,-0.3 0.832 111.7 46.3 -65.8 -32.1 29.6 35.1 57.0 95 97 A M H >X S+ 0 0 14 -4,-1.2 4,-2.6 -3,-0.3 3,-0.7 0.954 119.3 37.0 -72.4 -53.2 29.0 36.8 53.7 96 98 A V H 3X S+ 0 0 1 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.807 103.3 66.0 -80.4 -19.8 29.4 40.4 54.7 97 99 A V H 3< S+ 0 0 38 -4,-3.2 -1,-0.2 -5,-0.2 -3,-0.1 0.789 118.6 30.1 -68.7 -24.8 32.2 40.2 57.2 98 100 A V H <> S+ 0 0 98 -3,-0.7 4,-2.4 -4,-0.4 5,-0.2 0.862 120.7 50.5 -91.5 -52.6 34.3 39.1 54.2 99 101 A E H X S+ 0 0 14 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.796 104.4 58.4 -61.8 -36.8 32.6 41.0 51.4 100 102 A V H X S+ 0 0 2 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.931 113.1 35.7 -61.8 -59.2 32.6 44.4 53.2 101 103 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.877 116.4 55.4 -64.1 -41.0 36.4 44.7 53.6 102 104 A R H X S+ 0 0 94 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.921 115.1 38.3 -55.7 -47.4 37.1 43.0 50.2 103 105 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 5,-0.2 0.920 115.0 54.3 -69.6 -44.8 34.9 45.6 48.3 104 106 A G H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.3 -2,-0.2 0.877 105.9 54.3 -48.0 -48.2 36.2 48.3 50.6 105 107 A K H X S+ 0 0 78 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.893 105.3 52.0 -55.3 -48.0 39.7 47.2 49.6 106 108 A E H X S+ 0 0 74 -4,-1.4 4,-1.6 1,-0.2 -1,-0.2 0.954 112.9 44.8 -58.5 -46.8 39.0 47.6 45.9 107 109 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 112,-0.2 0.920 113.3 49.9 -65.3 -44.3 37.7 51.1 46.3 108 110 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.846 104.5 56.3 -68.2 -37.4 40.5 52.2 48.6 109 111 A V H X S+ 0 0 75 -4,-2.1 4,-2.9 2,-0.2 -1,-0.2 0.917 109.5 48.4 -60.5 -46.2 43.3 50.9 46.3 110 112 A K H X S+ 0 0 112 -4,-1.6 4,-2.8 2,-0.2 5,-0.2 0.929 113.4 45.5 -58.1 -48.9 41.9 53.1 43.5 111 113 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.926 113.3 50.5 -60.4 -44.0 41.6 56.2 45.7 112 114 A I H X S+ 0 0 24 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.975 110.6 49.9 -60.5 -47.7 45.2 55.6 47.0 113 115 A K H < S+ 0 0 178 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.920 111.9 47.5 -54.3 -49.0 46.4 55.2 43.4 114 116 A E H < S+ 0 0 78 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.905 110.2 52.8 -58.8 -40.5 44.7 58.5 42.4 115 117 A W H < S- 0 0 10 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.943 91.1-159.3 -64.8 -45.7 46.2 60.3 45.5 116 118 A G < + 0 0 55 -4,-2.5 -1,-0.1 1,-0.3 -3,-0.1 0.129 45.9 117.6 90.5 -19.5 49.6 59.1 44.5 117 119 A Q S S- 0 0 47 -5,-0.2 -1,-0.3 1,-0.1 -2,-0.1 -0.402 77.8 -79.8 -81.2 156.5 51.3 59.3 48.0 118 120 A P > - 0 0 69 0, 0.0 3,-2.1 0, 0.0 4,-0.2 -0.289 33.4-132.7 -52.0 135.1 52.7 56.5 50.0 119 121 A K G > S+ 0 0 86 1,-0.3 3,-1.8 2,-0.2 30,-0.3 0.750 103.4 72.1 -68.2 -24.1 50.0 54.5 51.9 120 122 A S G 3 S+ 0 0 46 1,-0.3 -1,-0.3 28,-0.1 27,-0.0 0.552 85.2 66.9 -65.6 -12.1 52.2 54.8 55.0 121 123 A K G < S+ 0 0 129 -3,-2.1 2,-0.7 61,-0.0 62,-0.3 0.441 73.2 110.0 -82.5 -3.2 51.2 58.5 55.2 122 124 A I < + 0 0 3 -3,-1.8 27,-0.3 -4,-0.2 62,-0.2 -0.649 41.8 171.4 -76.8 114.9 47.7 57.3 55.9 123 125 A T + 0 0 43 60,-1.6 30,-2.7 -2,-0.7 2,-0.3 0.663 57.9 30.9 -97.7 -19.9 47.3 58.4 59.5 124 126 A H E -cd 153 184A 6 59,-1.4 61,-3.0 28,-0.3 2,-0.4 -0.972 60.0-162.1-142.6 147.3 43.5 57.7 60.1 125 127 A L E -cd 154 185A 0 28,-2.8 30,-2.1 -2,-0.3 2,-0.5 -0.957 1.7-170.0-143.6 121.0 41.0 55.3 58.8 126 128 A I E -cd 155 186A 0 59,-2.8 61,-2.2 -2,-0.4 2,-0.4 -0.979 7.0-171.6-112.3 121.6 37.3 55.5 58.9 127 129 A V E -cd 156 187A 0 28,-2.7 30,-3.9 -2,-0.5 2,-0.4 -0.950 4.4-174.9-116.5 136.3 35.3 52.5 57.9 128 130 A C E +cd 157 188A 0 59,-2.5 61,-2.1 -2,-0.4 2,-0.3 -0.999 13.3 148.7-133.5 129.4 31.6 52.8 57.6 129 131 A T E -c 158 0A 0 28,-1.9 30,-1.1 -2,-0.4 31,-0.6 -0.976 35.8-158.9-153.2 151.6 29.1 50.0 56.9 130 132 A T S S+ 0 0 6 -2,-0.3 2,-0.6 59,-0.2 60,-0.1 0.353 76.6 81.4-110.6 10.9 25.5 49.0 57.6 131 133 A S S S- 0 0 4 58,-0.4 -31,-0.1 1,-0.1 -1,-0.1 -0.905 94.9 -17.4-126.0 109.3 26.0 45.3 56.9 132 134 A G - 0 0 2 -2,-0.6 27,-0.4 -3,-0.0 2,-0.3 0.204 55.6-136.2 85.8 155.7 27.4 43.1 59.4 133 135 A V + 0 0 49 25,-0.1 2,-0.3 -3,-0.1 -36,-0.1 -0.975 26.9 166.2-142.6 151.2 29.4 43.7 62.6 134 136 A D - 0 0 66 -2,-0.3 4,-0.2 -37,-0.0 0, 0.0 -0.969 33.1-100.8-159.8 155.2 32.5 41.8 63.7 135 137 A M S S+ 0 0 174 -2,-0.3 2,-0.3 2,-0.1 -2,-0.0 -0.940 114.2 30.2-127.1 135.0 35.3 42.1 66.2 136 138 A P S S- 0 0 72 0, 0.0 -1,-0.0 0, 0.0 2,-0.0 0.637 114.1-138.7 -46.1 154.5 38.1 43.0 65.3 137 139 A G >> - 0 0 8 -2,-0.3 4,-2.0 1,-0.1 3,-0.5 -0.147 24.2 -81.4 -88.0-169.9 36.0 45.0 62.8 138 140 A A H 3> S+ 0 0 5 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.745 125.1 63.6 -61.9 -21.8 36.2 45.8 59.1 139 141 A D H 3> S+ 0 0 11 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.934 105.7 43.9 -65.4 -42.7 38.6 48.6 60.0 140 142 A Y H <> S+ 0 0 98 -3,-0.5 4,-1.6 2,-0.2 -2,-0.2 0.915 113.2 51.3 -65.1 -48.6 41.1 46.1 61.2 141 143 A Q H X S+ 0 0 50 -4,-2.0 4,-3.3 1,-0.2 -2,-0.2 0.895 112.3 46.9 -59.9 -40.7 40.5 43.8 58.2 142 144 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 6,-0.3 0.841 107.3 55.8 -70.7 -32.8 41.1 46.6 55.8 143 145 A T H X>S+ 0 0 16 -4,-2.0 5,-1.7 2,-0.2 4,-0.9 0.878 114.7 41.3 -59.5 -42.8 44.3 47.8 57.6 144 146 A K H ><5S+ 0 0 142 -4,-1.6 3,-0.6 3,-0.2 -2,-0.2 0.964 114.5 50.1 -70.9 -53.2 45.6 44.3 57.1 145 147 A L H 3<5S+ 0 0 68 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.790 116.6 41.2 -58.1 -44.3 44.4 43.9 53.6 146 148 A L H 3<5S- 0 0 15 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.648 105.3-122.2 -79.9 -13.5 45.8 47.2 52.5 147 149 A G T <<5 + 0 0 36 -4,-0.9 -3,-0.2 -3,-0.6 -4,-0.1 0.791 51.6 167.2 77.8 23.2 49.2 46.9 54.3 148 150 A L < - 0 0 9 -5,-1.7 -28,-0.1 -6,-0.3 -1,-0.1 -0.273 48.8 -80.3 -59.8 163.1 48.4 50.3 56.2 149 151 A R > - 0 0 95 -30,-0.3 3,-1.9 -27,-0.3 -1,-0.1 -0.371 36.3-122.9 -64.0 147.3 50.7 51.1 59.2 150 152 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.810 110.6 56.2 -58.2 -26.3 49.7 49.2 62.4 151 153 A Y T 3 S+ 0 0 160 2,-0.1 2,-0.2 -27,-0.0 -2,-0.1 0.113 71.6 134.1 -93.4 13.2 49.3 52.5 64.2 152 154 A V < - 0 0 7 -3,-1.9 2,-0.7 -4,-0.1 -28,-0.3 -0.523 65.3-115.8 -57.8 141.5 46.8 54.0 61.8 153 155 A K E -c 124 0A 119 -30,-2.7 -28,-2.8 -2,-0.2 2,-0.2 -0.768 36.7-148.3 -87.6 116.7 44.0 55.5 64.0 154 156 A R E -c 125 0A 109 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.518 23.4-174.1 -96.4 139.9 40.8 53.6 63.4 155 157 A Y E -c 126 0A 66 -30,-2.1 -28,-2.7 -2,-0.2 2,-0.9 -0.907 10.7-167.3-131.5 98.5 37.2 54.7 63.4 156 158 A M E -c 127 0A 48 -2,-0.4 2,-0.9 -30,-0.2 -28,-0.2 -0.806 2.2-171.3 -96.6 105.7 34.8 51.7 63.0 157 159 A M E -c 128 0A 45 -30,-3.9 -28,-1.9 -2,-0.9 3,-0.3 -0.788 12.5-178.9-100.8 95.8 31.3 53.0 62.3 158 160 A Y E +c 129 0A 53 -2,-0.9 -28,-0.2 1,-0.2 -25,-0.1 -0.723 57.0 2.1 -92.6 150.0 28.9 50.0 62.4 159 161 A Q S S+ 0 0 66 -30,-1.1 -29,-0.2 -27,-0.4 -1,-0.2 0.824 77.8 138.6 46.1 48.2 25.2 50.0 61.8 160 162 A Q - 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