==== 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 1D6I . 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 . 776 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32990.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 570 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 39 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 13.9 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 1 0.1 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 . 49 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 252 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.8 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 2 1 1 0 5 3 2 2 0 2 1 3 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 3 2 2 0 1 1 3 3 2 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 . 4 0 0 0 0 0 0 2 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 0.000 360.0 360.0 360.0 136.0 7.7 -13.1 62.1 2 3 A S > - 0 0 36 1,-0.2 4,-1.9 2,-0.0 5,-0.2 -0.865 360.0-164.9 -95.8 112.3 6.8 -9.8 63.7 3 4 A V H > S+ 0 0 116 -2,-0.7 4,-2.6 1,-0.2 -1,-0.2 0.830 92.3 54.7 -66.2 -26.7 9.8 -7.7 64.6 4 5 A S H > S+ 0 0 88 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.865 106.3 50.1 -73.6 -33.4 7.4 -5.5 66.7 5 6 A E H > S+ 0 0 144 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.911 113.9 46.2 -67.4 -40.9 6.1 -8.4 68.7 6 7 A I H X S+ 0 0 80 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.929 112.7 49.3 -65.7 -46.3 9.7 -9.5 69.3 7 8 A R H X S+ 0 0 64 -4,-2.6 4,-1.3 1,-0.2 3,-0.2 0.911 111.2 49.7 -61.7 -42.8 10.8 -5.9 70.3 8 9 A K H < S+ 0 0 119 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.893 115.6 42.9 -63.6 -39.8 7.9 -5.5 72.7 9 10 A A H < S+ 0 0 52 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.656 111.0 56.4 -82.5 -14.6 8.7 -8.9 74.3 10 11 A Q H < S+ 0 0 98 -4,-1.5 171,-2.8 -3,-0.2 -1,-0.2 0.769 92.9 81.3 -87.7 -28.6 12.5 -8.3 74.4 11 12 A R S < S- 0 0 109 -4,-1.3 169,-0.2 169,-0.3 168,-0.2 -0.393 72.2-127.1 -86.8 152.5 12.5 -5.0 76.4 12 13 A A - 0 0 9 166,-1.0 169,-0.2 169,-0.1 -1,-0.1 -0.302 14.9-138.9 -86.0 178.9 12.2 -4.3 80.1 13 14 A E + 0 0 150 167,-0.1 -1,-0.1 -2,-0.1 165,-0.1 0.842 64.0 39.9-109.0 -53.9 9.7 -2.0 81.7 14 15 A G S S- 0 0 23 1,-0.2 3,-0.1 213,-0.0 -2,-0.1 -0.211 92.2 -56.3 -99.8-176.8 10.9 0.3 84.6 15 16 A P - 0 0 48 0, 0.0 211,-0.3 0, 0.0 -1,-0.2 -0.250 58.1 -99.3 -65.1 140.5 14.0 2.3 85.4 16 17 A A - 0 0 0 222,-0.2 222,-2.7 209,-0.1 2,-0.4 -0.385 49.7-159.1 -62.9 129.6 17.5 0.8 85.6 17 18 A T E -AB 224 237A 1 207,-1.8 207,-2.0 220,-0.2 2,-0.6 -0.980 21.4-129.0-124.6 135.8 18.1 0.2 89.3 18 19 A I E +AB 223 236A 0 218,-2.8 217,-2.5 -2,-0.4 218,-1.0 -0.673 31.3 171.2 -80.4 122.2 21.3 -0.3 91.4 19 20 A L E + 0 0 2 203,-3.4 214,-0.4 -2,-0.6 2,-0.3 0.551 59.9 10.5-112.4 -7.2 20.7 -3.5 93.4 20 21 A A E -A 222 0A 0 202,-0.7 202,-1.4 212,-0.1 2,-0.4 -0.961 55.2-164.2-169.7 143.4 24.1 -4.3 95.1 21 22 A I E +A 221 0A 3 -2,-0.3 2,-0.4 200,-0.2 200,-0.2 -0.935 10.5 177.2-136.8 126.7 27.4 -2.5 95.5 22 23 A G E -A 220 0A 5 198,-2.6 198,-3.3 -2,-0.4 2,-0.3 -0.996 6.9-166.6-128.5 145.3 30.7 -4.1 96.6 23 24 A T E -A 219 0A 19 -2,-0.4 2,-0.3 196,-0.2 196,-0.2 -0.784 6.2-179.3-126.4 165.4 34.1 -2.5 97.0 24 25 A A E -A 218 0A 3 194,-2.2 194,-2.6 -2,-0.3 84,-0.1 -0.988 4.2-171.3-163.2 140.0 37.7 -3.7 97.4 25 26 A N - 0 0 32 -2,-0.3 192,-0.1 192,-0.2 2,-0.1 -0.950 36.4 -95.9-133.6 155.2 41.2 -2.2 97.8 26 27 A P - 0 0 6 0, 0.0 43,-0.1 0, 0.0 44,-0.1 -0.427 41.4-112.2 -61.5 157.9 44.7 -3.7 97.8 27 28 A A S S+ 0 0 101 41,-0.1 2,-0.5 -2,-0.1 43,-0.1 0.854 88.6 95.1 -62.6 -42.4 46.1 -4.5 101.2 28 29 A N - 0 0 53 41,-0.4 41,-2.1 1,-0.1 2,-0.7 -0.292 59.5-162.0 -63.2 107.5 48.9 -1.9 101.4 29 30 A C E -I 68 0B 50 -2,-0.5 2,-0.7 39,-0.2 39,-0.3 -0.810 4.6-162.2 -91.8 114.6 47.5 1.1 103.3 30 31 A V E -I 67 0B 16 37,-3.9 37,-1.9 -2,-0.7 2,-0.1 -0.857 10.7-140.6-103.5 114.1 49.7 4.2 102.7 31 32 A E E -I 66 0B 73 -2,-0.7 4,-0.3 35,-0.2 35,-0.3 -0.410 4.1-145.5 -71.3 135.0 49.3 7.1 105.0 32 33 A Q S > S+ 0 0 6 33,-3.2 3,-1.0 1,-0.2 34,-0.2 0.854 93.8 66.4 -73.0 -35.0 49.4 10.5 103.4 33 34 A S T 3 S+ 0 0 86 32,-0.6 -1,-0.2 1,-0.3 4,-0.2 0.850 113.5 30.8 -59.2 -33.0 51.2 12.1 106.3 34 35 A T T 3> S+ 0 0 79 -3,-0.2 4,-1.8 1,-0.1 -1,-0.3 0.391 94.2 97.9-106.5 6.0 54.4 10.0 105.8 35 36 A Y H <> S+ 0 0 0 -3,-1.0 4,-3.6 -4,-0.3 5,-0.4 0.935 74.3 58.1 -63.7 -48.3 54.1 9.7 102.0 36 37 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.901 109.7 46.5 -52.1 -40.4 56.5 12.5 100.9 37 38 A D H > S+ 0 0 77 -3,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.946 117.0 43.1 -64.0 -49.1 59.3 10.8 102.9 38 39 A F H X S+ 0 0 62 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.929 116.8 47.1 -61.3 -49.9 58.5 7.4 101.5 39 40 A Y H X S+ 0 0 0 -4,-3.6 4,-1.4 1,-0.2 6,-0.2 0.952 112.5 46.9 -60.0 -54.7 58.0 8.6 97.9 40 41 A F H <>S+ 0 0 0 -4,-2.5 5,-3.1 -5,-0.4 6,-0.6 0.861 115.3 47.9 -63.7 -31.8 61.1 10.8 97.7 41 42 A K H ><5S+ 0 0 99 -4,-1.8 3,-2.2 -5,-0.3 -2,-0.2 0.976 111.4 47.2 -71.2 -51.9 63.3 7.9 99.2 42 43 A I H 3<5S+ 0 0 27 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.680 114.7 47.5 -67.8 -16.4 62.0 5.1 96.9 43 44 A T T 3<5S- 0 0 11 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.207 112.5-124.1-105.1 12.6 62.4 7.3 93.8 44 45 A N T < 5S+ 0 0 130 -3,-2.2 -3,-0.2 1,-0.1 3,-0.2 0.851 76.3 122.9 49.6 44.4 65.9 8.2 95.1 45 46 A S > < + 0 0 6 -5,-3.1 3,-2.5 -6,-0.2 -4,-0.2 0.080 21.1 124.2-120.0 23.9 65.1 11.9 95.0 46 47 A E T 3 S+ 0 0 88 -6,-0.6 -1,-0.1 1,-0.3 -5,-0.1 0.762 70.4 60.6 -55.3 -28.1 65.9 12.6 98.6 47 48 A H T 3 S+ 0 0 139 1,-0.2 2,-1.8 -3,-0.2 -1,-0.3 0.615 80.6 88.6 -78.0 -11.6 68.4 15.3 97.5 48 49 A K <> + 0 0 75 -3,-2.5 4,-2.2 1,-0.2 -1,-0.2 -0.518 52.9 163.0 -89.4 73.9 65.6 17.3 95.8 49 50 A T H > + 0 0 82 -2,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.904 68.4 47.7 -59.5 -52.6 64.7 19.3 98.9 50 51 A E H > S+ 0 0 149 -3,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.906 114.4 47.9 -57.6 -44.9 62.8 22.1 97.2 51 52 A L H > S+ 0 0 6 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.877 109.9 52.0 -63.6 -43.1 60.7 19.7 95.2 52 53 A K H X S+ 0 0 42 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.797 106.6 54.0 -65.5 -31.4 60.0 17.5 98.2 53 54 A E H X S+ 0 0 113 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.859 107.0 51.4 -71.1 -36.4 58.8 20.5 100.0 54 55 A K H X S+ 0 0 67 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.926 110.6 48.8 -63.2 -46.0 56.4 21.2 97.1 55 56 A F H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.865 106.5 56.1 -62.6 -39.2 55.1 17.6 97.4 56 57 A Q H X S+ 0 0 60 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.884 108.7 47.7 -61.9 -39.3 54.6 17.9 101.1 57 58 A R H X S+ 0 0 147 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.929 111.1 51.4 -64.2 -47.9 52.4 21.0 100.6 58 59 A M H X S+ 0 0 40 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.891 112.1 45.7 -56.5 -46.5 50.5 19.1 97.9 59 60 A C H ><>S+ 0 0 3 -4,-2.7 3,-0.8 1,-0.2 5,-0.6 0.945 113.4 49.3 -65.4 -45.9 49.9 16.1 100.2 60 61 A D H ><5S+ 0 0 93 -4,-2.4 3,-0.6 1,-0.2 -2,-0.2 0.879 113.7 46.3 -61.7 -37.5 48.9 18.4 103.1 61 62 A K H 3<5S+ 0 0 151 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.635 94.1 82.5 -79.6 -11.6 46.4 20.3 100.8 62 63 A S T <<5S- 0 0 3 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.2 0.701 85.8-139.2 -68.3 -26.7 45.0 17.1 99.3 63 64 A M T < 5 + 0 0 104 -3,-0.6 2,-0.5 -4,-0.4 271,-0.1 0.702 60.6 131.6 67.6 28.3 42.5 16.3 102.1 64 65 A I < - 0 0 9 -5,-0.6 -1,-0.3 1,-0.2 267,-0.2 -0.905 38.5-174.9-112.7 129.9 43.5 12.7 101.7 65 66 A K - 0 0 113 266,-2.9 -33,-3.2 -2,-0.5 -32,-0.6 0.867 67.1 -19.9 -89.4 -40.2 44.4 10.8 104.9 66 67 A R E -I 31 0B 55 265,-1.6 -1,-0.3 -35,-0.3 2,-0.3 -0.977 52.7-152.6-160.1 170.1 45.5 7.5 103.2 67 68 A R E -I 30 0B 2 -37,-1.9 -37,-3.9 -2,-0.3 2,-0.5 -0.971 20.2-124.1-146.3 154.8 45.4 5.4 100.1 68 69 A Y E -I 29 0B 54 148,-0.4 148,-2.5 265,-0.4 2,-0.4 -0.900 31.7-175.1-104.1 130.0 45.6 1.7 99.2 69 70 A M - 0 0 6 -41,-2.1 -41,-0.4 -2,-0.5 123,-0.1 -0.994 32.2-153.2-133.0 135.3 48.3 0.8 96.7 70 71 A Y S S+ 0 0 56 -2,-0.4 2,-0.3 -43,-0.1 5,-0.1 0.843 82.7 88.0 -68.0 -36.5 49.2 -2.4 95.0 71 72 A L + 0 0 4 -3,-0.1 2,-0.2 -43,-0.1 -2,-0.1 -0.525 61.8 179.1 -68.6 123.5 52.7 -1.0 94.7 72 73 A T > - 0 0 42 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.699 44.7-100.8-118.1 171.6 54.8 -1.8 97.8 73 74 A E H > S+ 0 0 133 -2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.909 122.8 52.9 -61.4 -41.6 58.3 -1.0 98.7 74 75 A E H > S+ 0 0 129 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.934 112.6 43.2 -61.0 -46.0 59.4 -4.6 97.8 75 76 A I H >4 S+ 0 0 33 1,-0.2 3,-1.0 2,-0.2 4,-0.3 0.909 113.3 51.2 -68.4 -39.6 57.8 -4.3 94.4 76 77 A L H >< S+ 0 0 3 -4,-2.7 3,-0.8 1,-0.2 7,-0.3 0.834 105.4 57.5 -66.0 -29.8 59.1 -0.8 93.7 77 78 A K H 3< S+ 0 0 135 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.631 105.2 50.5 -77.5 -14.1 62.7 -2.1 94.7 78 79 A E T << S+ 0 0 115 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.411 111.1 52.8 -99.9 -2.6 62.5 -4.7 91.9 79 80 A N X> + 0 0 23 -3,-0.8 4,-1.2 -4,-0.3 3,-0.9 -0.637 53.5 162.2-133.6 73.3 61.5 -2.1 89.4 80 81 A P H 3> S+ 0 0 82 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.776 77.8 67.0 -64.2 -26.6 63.9 0.8 89.4 81 82 A N H 34 S+ 0 0 58 1,-0.2 6,-0.5 2,-0.2 3,-0.3 0.852 100.5 49.1 -60.4 -36.1 62.4 1.7 85.9 82 83 A V H <4 S+ 0 0 0 -3,-0.9 117,-0.3 1,-0.2 -1,-0.2 0.854 105.7 56.4 -69.2 -37.0 59.1 2.5 87.7 83 84 A C H < S+ 0 0 12 -4,-1.2 -1,-0.2 -7,-0.3 -2,-0.2 0.646 92.0 86.8 -73.4 -18.6 60.8 4.7 90.3 84 85 A E S < S- 0 0 117 -4,-1.0 115,-1.9 -3,-0.3 3,-0.3 -0.311 87.1-120.6 -72.1 164.4 62.4 6.9 87.7 85 86 A Y S S+ 0 0 52 113,-0.3 2,-0.1 1,-0.2 -1,-0.1 0.896 100.1 5.5 -73.4 -36.7 60.4 9.8 86.3 86 87 A M S S+ 0 0 76 112,-0.1 -1,-0.2 2,-0.1 -4,-0.1 -0.544 84.3 135.5-152.1 81.2 60.6 8.6 82.7 87 88 A A - 0 0 6 -6,-0.5 2,-0.1 -3,-0.3 3,-0.0 -0.929 64.6 -87.6-126.5 151.5 62.1 5.2 82.0 88 89 A P S S+ 0 0 97 0, 0.0 172,-0.3 0, 0.0 171,-0.1 -0.419 73.1 129.4 -57.6 123.6 61.0 2.3 79.7 89 90 A S > + 0 0 4 170,-2.7 4,-2.5 169,-0.1 171,-0.2 0.254 20.3 113.7-162.6 10.9 58.8 0.3 82.0 90 91 A L H > S+ 0 0 35 169,-2.3 4,-3.7 1,-0.2 5,-0.2 0.910 80.5 53.6 -60.5 -43.5 55.4 -0.3 80.3 91 92 A D H > S+ 0 0 128 168,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.905 112.0 44.4 -60.8 -43.0 56.0 -4.1 80.0 92 93 A A H > S+ 0 0 23 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.922 115.9 47.4 -67.1 -43.7 56.6 -4.4 83.8 93 94 A R H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 3,-0.3 0.939 112.5 49.6 -64.5 -44.7 53.7 -2.1 84.6 94 95 A Q H X S+ 0 0 33 -4,-3.7 4,-3.1 1,-0.2 5,-0.4 0.957 105.8 56.3 -55.2 -53.1 51.4 -4.1 82.2 95 96 A D H < S+ 0 0 122 -4,-2.4 4,-0.4 -5,-0.2 -1,-0.2 0.824 111.3 46.2 -51.3 -34.4 52.4 -7.4 83.8 96 97 A M H >X S+ 0 0 12 -4,-1.3 4,-2.7 -3,-0.3 3,-0.6 0.967 118.5 36.4 -73.2 -55.6 51.3 -5.9 87.1 97 98 A V H 3X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.774 104.9 65.9 -77.2 -25.3 47.9 -4.4 86.1 98 99 A V H 3< S+ 0 0 36 -4,-3.1 -1,-0.2 -5,-0.2 -3,-0.1 0.813 118.3 30.2 -64.8 -25.8 46.7 -7.1 83.6 99 100 A V H <> S+ 0 0 97 -3,-0.6 4,-1.9 -4,-0.4 -2,-0.2 0.815 122.1 48.2 -95.8 -47.8 46.6 -9.4 86.6 100 101 A E H X S+ 0 0 9 -4,-2.7 4,-3.2 2,-0.2 5,-0.3 0.902 103.6 59.6 -67.7 -40.4 45.8 -7.0 89.5 101 102 A V H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.965 114.8 34.8 -56.0 -56.9 42.9 -5.1 87.8 102 103 A P H > S+ 0 0 3 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.871 116.3 57.1 -64.1 -35.3 40.7 -8.3 87.4 103 104 A R H X S+ 0 0 91 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.995 114.2 38.6 -60.8 -45.1 42.1 -9.7 90.7 104 105 A L H X S+ 0 0 0 -4,-3.2 4,-1.6 1,-0.2 -1,-0.2 0.847 113.0 56.1 -72.1 -36.6 40.8 -6.6 92.5 105 106 A G H X S+ 0 0 0 -4,-2.3 4,-3.3 -5,-0.3 -1,-0.2 0.881 103.2 56.9 -65.4 -41.2 37.7 -6.5 90.4 106 107 A K H X S+ 0 0 78 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.936 104.3 50.3 -56.1 -45.1 36.8 -10.0 91.5 107 108 A E H X S+ 0 0 80 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.947 114.6 45.1 -64.4 -37.0 36.9 -9.2 95.2 108 109 A A H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 112,-0.3 0.954 114.9 47.8 -65.3 -46.3 34.6 -6.3 94.6 109 110 A A H X S+ 0 0 0 -4,-3.3 4,-2.9 1,-0.2 5,-0.3 0.880 107.2 54.7 -63.3 -41.7 32.3 -8.3 92.4 110 111 A V H X S+ 0 0 65 -4,-2.9 4,-1.9 -5,-0.2 -1,-0.2 0.895 109.7 48.5 -61.7 -37.4 32.0 -11.3 94.7 111 112 A K H X S+ 0 0 92 -4,-1.4 4,-2.5 -5,-0.3 -1,-0.2 0.921 111.6 49.6 -67.4 -43.0 30.9 -8.9 97.5 112 113 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.934 112.9 45.8 -60.8 -48.0 28.3 -7.3 95.1 113 114 A I H X S+ 0 0 23 -4,-2.9 4,-2.3 2,-0.2 5,-0.3 0.847 110.2 55.4 -65.7 -35.2 26.9 -10.6 94.0 114 115 A K H < S+ 0 0 142 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.963 110.0 45.2 -61.2 -52.2 26.8 -11.8 97.7 115 116 A E H < S+ 0 0 68 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.929 111.0 53.3 -58.1 -46.9 24.7 -8.7 98.6 116 117 A W H < S- 0 0 11 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.902 91.6-157.4 -55.1 -45.3 22.4 -9.2 95.6 117 118 A G < + 0 0 56 -4,-2.3 -3,-0.1 1,-0.3 -1,-0.1 0.403 47.2 119.4 83.0 0.1 21.9 -12.8 96.7 118 119 A Q S S- 0 0 48 -5,-0.3 -1,-0.3 1,-0.1 -2,-0.1 -0.640 76.5 -82.6 -97.4 156.0 20.8 -14.1 93.2 119 120 A P > - 0 0 71 0, 0.0 3,-2.2 0, 0.0 4,-0.1 -0.327 31.7-132.9 -58.0 134.3 22.6 -16.9 91.2 120 121 A K G > S+ 0 0 93 1,-0.3 3,-1.1 2,-0.2 30,-0.4 0.592 103.2 74.5 -64.6 -12.0 25.6 -15.5 89.3 121 122 A S G 3 S+ 0 0 49 1,-0.2 -1,-0.3 28,-0.1 28,-0.0 0.534 84.9 65.3 -77.7 -6.1 24.2 -17.4 86.3 122 123 A K G < S+ 0 0 131 -3,-2.2 2,-0.6 -4,-0.0 62,-0.3 0.492 72.6 108.1 -94.5 -5.0 21.5 -14.7 86.0 123 124 A I < + 0 0 3 -3,-1.1 27,-0.3 1,-0.2 62,-0.2 -0.646 41.4 172.9 -73.8 119.0 24.1 -12.1 85.2 124 125 A T + 0 0 44 60,-1.9 30,-3.3 -2,-0.6 2,-0.3 0.651 59.8 34.2-105.0 -22.7 23.5 -11.4 81.5 125 126 A H E -cd 154 185A 5 59,-1.6 61,-2.8 28,-0.3 2,-0.4 -0.978 60.5-162.8-137.2 150.7 25.8 -8.4 80.9 126 127 A L E -cd 155 186A 0 28,-3.1 30,-1.8 -2,-0.3 2,-0.5 -0.956 1.1-168.3-136.0 120.8 29.1 -7.3 82.2 127 128 A I E -cd 156 187A 0 59,-2.9 61,-3.6 -2,-0.4 2,-0.4 -0.915 9.2-172.9-108.1 126.8 30.7 -3.9 82.0 128 129 A V E -cd 157 188A 0 28,-2.7 30,-3.2 -2,-0.5 2,-0.4 -0.960 3.6-175.0-115.7 130.6 34.4 -3.7 83.0 129 130 A C E +cd 158 189A 0 59,-3.0 61,-2.3 -2,-0.4 2,-0.3 -0.957 12.8 149.6-130.0 130.0 36.1 -0.3 83.3 130 131 A T - 0 0 1 28,-2.2 31,-1.0 -2,-0.4 30,-0.5 -0.953 34.5-161.7-146.3 158.9 39.8 0.5 84.0 131 132 A T S S+ 0 0 18 -2,-0.3 2,-0.7 29,-0.2 60,-0.1 0.228 77.5 86.7-113.7 10.8 42.2 3.3 83.1 132 133 A S S S- 0 0 6 58,-0.4 -31,-0.1 -35,-0.1 -1,-0.1 -0.816 93.8 -27.0-122.7 113.0 45.1 1.0 84.0 133 134 A G - 0 0 3 -2,-0.7 27,-0.4 -3,-0.1 2,-0.3 0.098 56.3-137.3 70.2 158.0 46.6 -1.4 81.5 134 135 A V + 0 0 50 25,-0.1 2,-0.3 4,-0.1 -36,-0.1 -0.988 25.1 163.1-148.8 148.4 45.0 -3.0 78.4 135 136 A D - 0 0 66 -2,-0.3 4,-0.2 -37,-0.0 0, 0.0 -0.969 35.9 -89.3-161.0 163.7 45.3 -6.6 77.0 136 137 A M S S+ 0 0 175 -2,-0.3 2,-0.2 2,-0.1 -2,-0.0 -0.990 116.2 28.9-131.1 128.4 43.5 -9.0 74.6 137 138 A P S S- 0 0 71 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.679 112.8-134.5 -52.2 153.5 41.3 -10.8 75.6 138 139 A G >> - 0 0 9 -2,-0.2 4,-1.6 1,-0.1 3,-0.5 -0.014 24.5 -82.9 -85.2-171.4 40.6 -8.0 78.1 139 140 A A H 3> S+ 0 0 7 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.744 125.0 64.6 -63.1 -18.8 39.9 -7.8 81.8 140 141 A D H 3> S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.875 104.0 45.7 -67.4 -45.9 36.2 -8.5 81.0 141 142 A Y H <> S+ 0 0 92 -3,-0.5 4,-1.7 2,-0.2 -2,-0.2 0.916 112.0 51.1 -60.7 -48.1 37.2 -12.0 79.8 142 143 A Q H X S+ 0 0 46 -4,-1.6 4,-2.9 2,-0.2 -2,-0.2 0.907 111.5 48.9 -57.2 -44.2 39.5 -12.5 82.8 143 144 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 6,-0.3 0.916 106.8 55.1 -62.9 -33.0 36.6 -11.5 85.1 144 145 A T H <>S+ 0 0 15 -4,-2.2 5,-1.2 2,-0.2 4,-0.5 0.900 115.7 38.9 -65.4 -44.2 34.2 -13.9 83.3 145 146 A K H ><5S+ 0 0 134 -4,-1.7 3,-1.1 2,-0.2 -2,-0.2 0.976 116.3 49.2 -74.1 -42.6 36.5 -16.8 84.0 146 147 A L H 3<5S+ 0 0 72 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.843 119.2 39.0 -66.9 -38.0 37.6 -15.8 87.5 147 148 A L T 3<5S- 0 0 13 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.359 105.8-120.7 -91.1 -6.0 34.1 -15.3 88.7 148 149 A G T < 5 + 0 0 36 -3,-1.1 -3,-0.2 -4,-0.5 -4,-0.1 0.737 51.2 162.0 71.0 25.8 32.3 -18.2 86.9 149 150 A L < - 0 0 11 -5,-1.2 -28,-0.1 -6,-0.3 -1,-0.1 -0.325 51.6 -83.7 -66.9 165.3 29.9 -16.1 84.9 150 151 A R > - 0 0 101 -30,-0.4 3,-1.4 -27,-0.3 -1,-0.1 -0.350 33.8-123.6 -65.3 149.3 28.2 -17.8 81.9 151 152 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.711 111.3 58.4 -71.5 -22.3 30.4 -17.7 78.7 152 153 A Y T 3 S+ 0 0 163 2,-0.1 2,-0.1 -27,-0.0 -2,-0.1 0.043 73.6 133.1 -90.0 17.8 27.5 -16.0 76.8 153 154 A V < - 0 0 6 -3,-1.4 2,-0.7 1,-0.1 -28,-0.3 -0.557 66.3-115.7 -61.9 143.6 27.5 -13.1 79.3 154 155 A K E -c 125 0A 115 -30,-3.3 -28,-3.1 -2,-0.1 2,-0.2 -0.721 37.5-153.1 -90.1 116.1 27.4 -9.9 77.1 155 156 A R E -c 126 0A 109 -2,-0.7 2,-0.3 -30,-0.2 -28,-0.2 -0.583 24.1-176.5-105.9 144.4 30.7 -7.9 77.7 156 157 A Y E -c 127 0A 70 -30,-1.8 -28,-2.7 -2,-0.2 2,-0.8 -0.855 13.1-162.9-135.3 100.5 31.6 -4.3 77.4 157 158 A M E -c 128 0A 43 -2,-0.3 2,-0.8 -30,-0.2 -28,-0.2 -0.818 4.5-168.9 -94.5 97.2 35.3 -3.7 78.0 158 159 A M E +c 129 0A 46 -30,-3.2 -28,-2.2 -2,-0.8 2,-0.3 -0.894 14.6 178.3 -94.6 103.3 35.9 0.0 78.8 159 160 A Y + 0 0 50 -2,-0.8 -28,-0.2 -30,-0.2 -25,-0.1 -0.708 54.9 7.7-111.2 156.3 39.6 0.8 78.7 160 161 A Q S S+ 0 0 72 -30,-0.5 -29,-0.2 -27,-0.4 -1,-0.2 0.799 79.7 141.0 45.8 44.2 41.7 3.9 79.1 161 162 A Q - 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