==== 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 12-MAR-01 1I88 . COMPND 2 MOLECULE: CHALCONE SYNTHASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: MEDICAGO SATIVA; . AUTHOR J.M.JEZ,M.E.BOWMAN,J.P.NOEL . 778 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 554 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 13.6 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 . 2 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 . 41 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 249 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 2 1 1 0 4 4 2 2 0 2 2 2 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 2 2 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 2 1 0 1 2 4 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 1 A M 0 0 234 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -50.6 6.2 -13.9 58.6 2 2 A V - 0 0 98 1,-0.0 2,-0.8 4,-0.0 0, 0.0 -0.744 360.0-135.5 -84.3 131.5 8.1 -13.0 61.7 3 3 A S > - 0 0 36 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.787 17.1-173.9 -89.7 112.9 7.1 -9.9 63.6 4 4 A V H > S+ 0 0 108 -2,-0.8 4,-3.0 2,-0.2 5,-0.2 0.869 88.0 57.2 -70.8 -33.9 10.1 -7.7 64.7 5 5 A S H > S+ 0 0 91 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.940 107.2 48.6 -65.3 -35.4 7.7 -5.4 66.6 6 6 A E H > S+ 0 0 142 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.929 112.9 48.0 -65.2 -43.6 6.5 -8.5 68.6 7 7 A I H X S+ 0 0 81 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.947 111.4 49.9 -61.7 -45.8 10.1 -9.5 69.3 8 8 A R H X S+ 0 0 64 -4,-3.0 4,-1.3 1,-0.2 -2,-0.2 0.905 111.2 48.6 -60.8 -43.8 11.2 -6.0 70.3 9 9 A K H < S+ 0 0 176 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.927 115.1 44.6 -63.2 -43.0 8.3 -5.6 72.8 10 10 A A H < S+ 0 0 54 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.758 111.9 54.8 -72.5 -22.8 9.0 -9.0 74.3 11 11 A Q H < S+ 0 0 91 -4,-1.8 171,-2.9 -5,-0.2 -1,-0.2 0.735 93.3 80.2 -86.6 -23.3 12.8 -8.4 74.4 12 12 A R S < S- 0 0 126 -4,-1.3 169,-0.2 -3,-0.3 168,-0.2 -0.425 71.9-122.2 -92.2 159.2 12.9 -5.1 76.4 13 13 A A - 0 0 12 166,-1.0 169,-0.1 -2,-0.1 -1,-0.1 -0.350 13.6-145.8 -85.8 172.5 12.7 -4.2 80.1 14 14 A E + 0 0 170 167,-0.1 -1,-0.1 -2,-0.1 165,-0.1 0.826 64.4 49.5-107.9 -50.8 10.1 -1.9 81.6 15 15 A G S S- 0 0 19 1,-0.2 2,-0.1 3,-0.0 -2,-0.1 -0.204 90.8 -69.0 -92.0 179.4 11.4 0.1 84.6 16 16 A P - 0 0 48 0, 0.0 211,-0.3 0, 0.0 -1,-0.2 -0.387 56.6 -96.0 -68.6 143.8 14.3 2.3 85.3 17 17 A A - 0 0 0 222,-0.2 222,-3.0 209,-0.1 2,-0.4 -0.368 48.8-160.9 -61.0 132.8 17.8 0.8 85.7 18 18 A T E -AB 225 238A 0 207,-2.1 207,-2.7 220,-0.2 2,-0.6 -0.952 22.1-128.4-126.7 135.5 18.5 0.2 89.4 19 19 A I E +AB 224 237A 0 218,-3.1 217,-2.5 -2,-0.4 218,-1.0 -0.751 30.7 174.7 -80.4 117.1 21.6 -0.4 91.4 20 20 A L E + 0 0 3 203,-3.3 214,-0.4 -2,-0.6 2,-0.3 0.481 60.3 9.1-105.0 -8.3 20.9 -3.6 93.4 21 21 A A E -A 223 0A 0 202,-0.9 202,-1.7 212,-0.1 2,-0.3 -0.948 54.8-163.3-168.1 149.3 24.3 -4.2 95.1 22 22 A I E +A 222 0A 4 -2,-0.3 2,-0.3 200,-0.2 200,-0.2 -0.981 11.8 173.9-141.7 130.2 27.6 -2.4 95.6 23 23 A G E -A 221 0A 4 198,-2.3 198,-3.1 -2,-0.3 2,-0.3 -0.979 8.1-167.9-135.6 144.7 30.9 -4.0 96.7 24 24 A T E -A 220 0A 21 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.917 5.8-180.0-131.6 162.9 34.4 -2.5 97.0 25 25 A A E -A 219 0A 3 194,-2.5 194,-2.7 -2,-0.3 80,-0.1 -0.980 4.1-171.0-158.6 153.9 38.0 -3.7 97.5 26 26 A N - 0 0 30 -2,-0.3 192,-0.1 192,-0.2 44,-0.1 -0.983 38.0 -87.3-144.4 154.9 41.5 -2.3 97.9 27 27 A P - 0 0 5 0, 0.0 44,-0.1 0, 0.0 43,-0.1 -0.223 40.6-120.1 -55.1 154.5 45.1 -3.6 98.0 28 28 A A S S+ 0 0 102 41,-0.1 2,-0.7 2,-0.1 43,-0.1 0.803 87.0 95.2 -70.0 -33.8 46.2 -4.6 101.5 29 29 A N - 0 0 58 41,-0.4 41,-2.5 1,-0.0 2,-0.5 -0.542 62.9-159.8 -67.7 111.1 49.2 -2.2 101.6 30 30 A C E -I 69 0B 50 -2,-0.7 2,-0.6 39,-0.2 39,-0.2 -0.802 2.6-160.8 -96.5 123.5 47.9 1.0 103.4 31 31 A V E -I 68 0B 17 37,-3.7 37,-1.8 -2,-0.5 2,-0.2 -0.908 10.0-141.4-112.3 112.1 50.0 4.1 102.8 32 32 A E E > -I 67 0B 77 -2,-0.6 3,-0.5 35,-0.2 4,-0.3 -0.456 3.9-146.8 -71.7 135.5 49.7 7.0 105.2 33 33 A Q G > S+ 0 0 7 33,-2.6 3,-1.2 1,-0.2 34,-0.1 0.865 93.4 66.7 -72.4 -29.2 49.8 10.4 103.6 34 34 A S G 3 S+ 0 0 89 32,-0.5 -1,-0.2 1,-0.3 4,-0.2 0.746 112.4 31.7 -61.5 -32.4 51.5 12.0 106.6 35 35 A T G <> S+ 0 0 83 -3,-0.5 4,-2.0 1,-0.1 -1,-0.3 0.310 94.2 99.5-106.3 6.9 54.7 10.0 105.9 36 36 A Y H <> S+ 0 0 5 -3,-1.2 4,-3.4 -4,-0.3 5,-0.3 0.898 74.0 57.0 -64.1 -46.3 54.4 9.8 102.1 37 37 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.920 111.3 44.4 -49.9 -47.2 56.8 12.6 101.2 38 38 A D H > S+ 0 0 78 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.941 116.3 46.0 -64.2 -47.9 59.6 10.8 103.0 39 39 A F H X S+ 0 0 63 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.936 116.8 44.7 -59.2 -47.8 58.7 7.4 101.6 40 40 A Y H X S+ 0 0 0 -4,-3.4 4,-1.5 2,-0.2 -2,-0.2 0.918 113.6 47.0 -66.9 -45.5 58.4 8.7 98.1 41 41 A F H <>S+ 0 0 0 -4,-2.7 5,-3.0 -5,-0.3 6,-0.6 0.850 115.6 47.9 -67.8 -30.5 61.5 10.8 98.0 42 42 A K H ><5S+ 0 0 112 -4,-2.0 3,-1.8 -5,-0.3 -2,-0.2 0.962 111.7 47.0 -73.2 -49.4 63.5 8.0 99.5 43 43 A I H 3<5S+ 0 0 21 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.763 114.2 48.5 -68.1 -18.9 62.3 5.2 97.2 44 44 A T T 3<5S- 0 0 10 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.266 112.3-118.9-100.3 8.6 62.8 7.4 94.1 45 45 A N T < 5S+ 0 0 127 -3,-1.8 -3,-0.2 1,-0.1 3,-0.2 0.873 78.3 123.6 57.0 43.0 66.3 8.4 95.2 46 46 A S > < + 0 0 7 -5,-3.0 3,-2.1 -6,-0.2 -4,-0.2 0.254 19.1 117.6-120.6 19.1 65.3 12.0 95.3 47 47 A E T 3 S+ 0 0 67 -6,-0.6 -1,-0.1 1,-0.3 -5,-0.1 0.734 72.4 62.3 -61.6 -23.3 66.2 13.0 98.9 48 48 A H T 3 S+ 0 0 143 1,-0.2 2,-1.8 -3,-0.2 -1,-0.3 0.648 81.6 84.5 -76.9 -12.7 68.7 15.5 97.7 49 49 A K <> + 0 0 70 -3,-2.1 4,-2.5 1,-0.2 5,-0.2 -0.484 56.1 164.8 -89.1 71.0 66.0 17.6 95.9 50 50 A T H > + 0 0 76 -2,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.880 69.5 47.6 -59.0 -46.9 65.1 19.5 99.1 51 51 A E H > S+ 0 0 125 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.914 113.3 48.4 -67.1 -38.5 63.0 22.3 97.4 52 52 A L H > S+ 0 0 6 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.895 109.3 53.7 -66.4 -36.4 61.1 19.8 95.3 53 53 A K H X S+ 0 0 37 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.911 106.7 51.9 -63.0 -40.6 60.4 17.7 98.4 54 54 A E H X S+ 0 0 104 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.904 108.5 51.1 -62.7 -40.9 59.0 20.8 100.2 55 55 A K H X S+ 0 0 91 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.918 111.6 47.7 -63.0 -40.8 56.7 21.3 97.2 56 56 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.912 107.5 55.7 -67.8 -40.6 55.5 17.7 97.4 57 57 A Q H X S+ 0 0 59 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.899 108.5 48.3 -57.1 -41.8 55.0 18.0 101.1 58 58 A R H X S+ 0 0 157 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.886 109.4 52.6 -67.0 -40.0 52.7 21.0 100.5 59 59 A M H X S+ 0 0 38 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.935 113.1 44.3 -59.3 -47.1 50.8 19.0 97.8 60 60 A C H >< S+ 0 0 4 -4,-2.7 3,-0.8 1,-0.2 5,-0.5 0.946 112.2 51.6 -63.7 -42.0 50.3 16.1 100.3 61 61 A D H 3< S+ 0 0 104 -4,-2.7 3,-0.4 1,-0.3 -1,-0.2 0.819 114.9 43.1 -65.9 -31.1 49.2 18.5 103.1 62 62 A K H 3< S+ 0 0 112 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.581 92.9 86.2 -86.9 -12.7 46.7 20.2 100.8 63 63 A S S << S- 0 0 3 -4,-1.0 -1,-0.2 -3,-0.8 -2,-0.2 0.717 82.3-141.6 -62.2 -29.2 45.4 16.9 99.3 64 64 A M + 0 0 118 -4,-0.5 2,-0.5 -3,-0.4 271,-0.1 0.748 60.4 129.4 65.4 27.0 42.8 16.2 102.1 65 65 A I - 0 0 8 -5,-0.5 -1,-0.3 1,-0.1 267,-0.2 -0.949 38.9-176.1-109.6 124.5 43.8 12.5 101.8 66 66 A K - 0 0 112 266,-2.5 -33,-2.6 -2,-0.5 -32,-0.5 0.782 69.0 -11.2 -89.0 -35.0 44.7 10.7 105.0 67 67 A R E -I 32 0B 50 265,-1.5 -1,-0.3 -35,-0.3 2,-0.3 -0.985 54.0-156.7-159.7 162.2 45.7 7.4 103.3 68 68 A R E -I 31 0B 2 -37,-1.8 -37,-3.7 -2,-0.3 2,-0.5 -0.945 21.6-124.8-139.5 154.9 45.7 5.4 100.1 69 69 A Y E -I 30 0B 53 265,-0.4 148,-2.4 148,-0.4 2,-0.4 -0.928 31.6-168.8-104.1 128.4 45.9 1.7 99.3 70 70 A M - 0 0 10 -41,-2.5 -41,-0.4 -2,-0.5 123,-0.1 -0.968 33.1-160.1-126.1 134.0 48.7 0.7 97.0 71 71 A Y S S+ 0 0 59 -2,-0.4 2,-0.2 -43,-0.1 -1,-0.1 0.909 82.5 85.2 -66.8 -40.9 49.6 -2.5 95.1 72 72 A L - 0 0 8 -3,-0.1 2,-0.3 4,-0.1 -2,-0.1 -0.383 63.4-179.3 -67.6 133.0 53.1 -1.0 94.8 73 73 A T > - 0 0 39 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.810 44.2-100.9-123.2 170.1 55.2 -1.8 97.9 74 74 A E H > S+ 0 0 93 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.905 123.4 51.1 -58.1 -44.2 58.8 -0.9 98.9 75 75 A E H > S+ 0 0 138 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.927 110.8 46.3 -58.7 -50.6 59.9 -4.4 97.8 76 76 A I H > S+ 0 0 33 1,-0.2 4,-0.5 2,-0.2 3,-0.2 0.921 113.3 49.9 -60.7 -41.5 58.2 -4.2 94.4 77 77 A L H >< S+ 0 0 3 -4,-2.6 3,-1.0 1,-0.2 7,-0.2 0.896 106.0 55.6 -67.2 -34.8 59.7 -0.8 93.8 78 78 A K H 3< S+ 0 0 134 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.833 107.3 50.8 -68.0 -25.9 63.2 -1.9 94.8 79 79 A E H 3< S+ 0 0 132 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.580 112.3 51.3 -81.5 -7.5 62.9 -4.7 92.1 80 80 A N XX + 0 0 30 -3,-1.0 4,-1.2 -4,-0.5 3,-1.1 -0.506 54.5 161.4-132.3 69.4 61.9 -2.0 89.5 81 81 A P H 3> S+ 0 0 80 0, 0.0 4,-1.0 0, 0.0 3,-0.3 0.850 77.7 63.3 -57.9 -33.2 64.3 0.9 89.4 82 82 A N H 34 S+ 0 0 74 1,-0.2 6,-0.5 2,-0.2 3,-0.3 0.855 101.7 51.1 -61.8 -32.6 62.9 1.9 86.0 83 83 A V H <4 S+ 0 0 0 -3,-1.1 -1,-0.2 1,-0.2 117,-0.2 0.781 106.3 55.9 -73.7 -25.9 59.5 2.6 87.6 84 84 A C H < S+ 0 0 6 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.687 92.1 85.1 -81.9 -18.5 61.2 4.8 90.3 85 85 A E S < S- 0 0 100 -4,-1.0 115,-1.2 -3,-0.3 3,-0.4 -0.446 87.5-120.7 -75.7 158.0 62.8 7.1 87.7 86 86 A Y S S+ 0 0 43 113,-0.3 2,-0.2 115,-0.2 -1,-0.1 0.925 101.1 9.6 -60.9 -48.6 60.8 10.0 86.4 87 87 A M S S+ 0 0 86 112,-0.1 -1,-0.2 2,-0.0 -4,-0.1 -0.553 83.4 132.9-142.7 84.5 61.1 8.7 82.8 88 88 A A - 0 0 5 -6,-0.5 2,-0.1 -3,-0.4 -3,-0.0 -0.960 64.8 -90.2-129.0 148.6 62.5 5.3 82.0 89 89 A P S S+ 0 0 89 0, 0.0 172,-0.3 0, 0.0 171,-0.1 -0.313 71.4 130.6 -57.8 118.3 61.3 2.5 79.8 90 90 A S > + 0 0 10 170,-2.7 4,-2.2 169,-0.1 171,-0.2 0.363 20.1 113.8-159.0 8.4 59.1 0.4 82.1 91 91 A L H > S+ 0 0 35 169,-2.6 4,-3.3 1,-0.2 5,-0.3 0.886 80.0 54.3 -61.9 -38.5 55.7 -0.3 80.4 92 92 A D H > S+ 0 0 124 168,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.934 111.1 45.2 -62.1 -44.7 56.3 -4.1 80.2 93 93 A A H > S+ 0 0 32 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.895 115.7 47.2 -63.2 -42.0 57.0 -4.3 83.9 94 94 A R H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 3,-0.2 0.897 111.8 50.0 -65.7 -45.2 54.0 -2.1 84.7 95 95 A Q H X S+ 0 0 37 -4,-3.3 4,-3.0 1,-0.2 5,-0.3 0.898 105.5 57.3 -58.6 -43.1 51.7 -4.1 82.4 96 96 A D H < S+ 0 0 117 -4,-2.6 4,-0.5 -5,-0.3 -1,-0.2 0.852 110.9 44.6 -60.2 -33.7 52.9 -7.3 84.0 97 97 A M H >X S+ 0 0 15 -4,-1.2 4,-2.6 -3,-0.2 3,-0.7 0.956 119.5 38.4 -70.9 -54.1 51.7 -6.0 87.3 98 98 A V H 3X S+ 0 0 1 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.797 101.8 67.4 -77.9 -23.4 48.3 -4.5 86.2 99 99 A V H 3< S+ 0 0 44 -4,-3.0 -1,-0.2 1,-0.2 -3,-0.1 0.799 118.1 29.2 -62.1 -33.6 47.2 -7.2 83.8 100 100 A V H <> S+ 0 0 94 -3,-0.7 4,-2.0 -4,-0.5 -2,-0.2 0.816 120.6 51.4 -89.2 -44.3 46.9 -9.4 86.8 101 101 A E H X S+ 0 0 11 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.854 102.6 59.3 -68.9 -34.9 46.1 -6.9 89.6 102 102 A V H X S+ 0 0 3 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.971 113.5 36.4 -59.6 -52.6 43.2 -5.2 87.9 103 103 A P H > S+ 0 0 4 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.877 115.2 57.6 -69.6 -29.2 41.2 -8.4 87.6 104 104 A R H X S+ 0 0 91 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.969 113.4 37.6 -62.4 -50.5 42.4 -9.6 91.0 105 105 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.899 114.9 55.9 -69.7 -36.3 41.1 -6.5 92.8 106 106 A G H X S+ 0 0 0 -4,-2.3 4,-2.9 -5,-0.3 -1,-0.2 0.895 104.5 53.6 -61.8 -41.4 38.0 -6.4 90.6 107 107 A K H X S+ 0 0 79 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.928 105.4 53.7 -62.4 -41.8 37.1 -10.0 91.6 108 108 A E H X S+ 0 0 76 -4,-1.7 4,-1.6 1,-0.2 -1,-0.2 0.936 114.0 41.5 -57.6 -47.5 37.3 -9.1 95.3 109 109 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 112,-0.3 0.915 115.0 51.2 -66.5 -41.4 34.8 -6.2 94.8 110 110 A A H X S+ 0 0 0 -4,-2.9 4,-3.0 2,-0.2 5,-0.2 0.892 106.4 53.2 -66.4 -39.1 32.6 -8.3 92.4 111 111 A V H X S+ 0 0 74 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.924 110.1 49.6 -63.3 -36.9 32.3 -11.2 94.8 112 112 A K H X S+ 0 0 110 -4,-1.6 4,-2.2 -5,-0.3 -2,-0.2 0.927 112.0 47.0 -67.0 -42.0 31.2 -8.8 97.5 113 113 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.946 112.2 49.8 -66.1 -41.9 28.6 -7.2 95.2 114 114 A I H X S+ 0 0 24 -4,-3.0 4,-2.8 1,-0.2 5,-0.4 0.922 109.0 53.3 -64.1 -36.0 27.3 -10.7 94.1 115 115 A K H < S+ 0 0 181 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.920 110.7 45.9 -64.2 -44.9 27.1 -11.7 97.8 116 116 A E H < S+ 0 0 73 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.933 112.1 51.3 -62.8 -46.0 24.9 -8.7 98.7 117 117 A W H < S- 0 0 10 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.935 90.0-161.3 -56.5 -48.2 22.7 -9.2 95.6 118 118 A G < + 0 0 52 -4,-2.8 -3,-0.1 1,-0.3 -1,-0.1 0.594 44.3 118.5 81.9 5.8 22.2 -12.9 96.6 119 119 A Q S S- 0 0 52 -5,-0.4 -1,-0.3 1,-0.1 -2,-0.1 -0.696 76.6 -77.9-102.8 160.8 21.1 -14.2 93.2 120 120 A P > - 0 0 73 0, 0.0 3,-2.3 0, 0.0 4,-0.1 -0.356 30.7-135.2 -59.5 136.7 22.8 -16.8 91.1 121 121 A K G > S+ 0 0 85 1,-0.3 3,-2.0 2,-0.2 30,-0.4 0.783 102.9 72.5 -65.6 -21.6 25.9 -15.5 89.2 122 122 A S G 3 S+ 0 0 47 1,-0.3 -1,-0.3 28,-0.1 28,-0.0 0.655 86.9 64.6 -65.7 -11.6 24.5 -17.4 86.2 123 123 A K G < S+ 0 0 133 -3,-2.3 2,-0.6 61,-0.0 -1,-0.3 0.407 73.4 107.6 -90.4 -1.1 21.8 -14.7 86.0 124 124 A I < + 0 0 3 -3,-2.0 27,-0.3 1,-0.2 62,-0.2 -0.705 41.9 172.7 -76.1 116.3 24.5 -12.0 85.2 125 125 A T + 0 0 46 60,-2.0 30,-2.7 -2,-0.6 2,-0.3 0.666 59.1 35.1-100.2 -22.4 23.9 -11.3 81.5 126 126 A H E -cd 155 186A 6 59,-1.7 61,-2.8 28,-0.2 2,-0.4 -0.985 60.0-163.3-136.5 147.1 26.2 -8.4 80.9 127 127 A L E -cd 156 187A 0 28,-2.7 30,-2.1 -2,-0.3 2,-0.5 -0.989 1.6-170.7-133.1 123.0 29.6 -7.4 82.3 128 128 A I E -cd 157 188A 0 59,-2.7 61,-2.8 -2,-0.4 2,-0.4 -0.956 8.1-174.6-111.9 123.5 31.1 -3.9 82.1 129 129 A V E -cd 158 189A 0 28,-2.4 30,-3.5 -2,-0.5 2,-0.4 -0.990 2.7-174.2-119.6 130.8 34.8 -3.7 83.1 130 130 A C E +cd 159 190A 0 59,-2.6 61,-2.5 -2,-0.4 2,-0.3 -0.995 13.0 150.7-131.3 129.9 36.5 -0.3 83.3 131 131 A T E -c 160 0A 0 28,-2.3 30,-1.0 -2,-0.4 31,-0.9 -0.988 34.3-163.0-151.9 152.4 40.1 0.5 84.0 132 132 A T S S+ 0 0 19 -2,-0.3 2,-0.7 59,-0.3 60,-0.1 0.184 77.1 87.1-111.3 7.0 42.7 3.2 83.2 133 133 A S S S- 0 0 6 58,-0.4 -31,-0.1 1,-0.2 -1,-0.1 -0.842 95.2 -28.3-120.0 99.7 45.6 1.0 84.2 134 134 A G - 0 0 3 -2,-0.7 27,-0.3 -3,-0.1 2,-0.3 0.123 55.8-132.5 84.5 159.3 46.9 -1.3 81.5 135 135 A V + 0 0 49 25,-0.1 2,-0.3 -3,-0.1 -36,-0.1 -0.985 25.9 161.8-143.7 152.2 45.4 -3.0 78.4 136 136 A D - 0 0 70 -2,-0.3 4,-0.2 -37,-0.0 0, 0.0 -0.971 35.6 -97.8-164.3 162.9 45.5 -6.6 77.1 137 137 A M S S+ 0 0 172 -2,-0.3 2,-0.3 2,-0.1 -2,-0.0 -0.945 114.7 32.8-127.0 142.2 43.8 -9.0 74.7 138 138 A P S S- 0 0 72 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 0.534 112.2-140.8 -24.0 143.1 41.7 -11.0 75.8 139 139 A G >> - 0 0 7 -2,-0.3 4,-2.1 1,-0.1 3,-0.5 -0.121 25.5 -82.8 -83.7-171.4 41.0 -8.1 78.3 140 140 A A H 3> S+ 0 0 6 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.739 126.0 64.1 -63.2 -21.4 40.2 -7.8 82.0 141 141 A D H 3> S+ 0 0 10 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.914 104.2 45.0 -68.1 -44.5 36.6 -8.6 81.1 142 142 A Y H <> S+ 0 0 101 -3,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.928 113.1 51.3 -63.7 -42.8 37.6 -12.0 79.9 143 143 A Q H X S+ 0 0 48 -4,-2.1 4,-3.2 1,-0.2 -2,-0.2 0.924 111.0 47.4 -63.2 -41.8 39.8 -12.6 83.0 144 144 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 6,-0.3 0.885 108.0 55.8 -69.1 -33.4 36.9 -11.6 85.3 145 145 A T H X>S+ 0 0 16 -4,-2.1 5,-1.9 2,-0.2 4,-0.8 0.944 114.4 40.8 -57.6 -46.9 34.5 -13.9 83.4 146 146 A K H ><5S+ 0 0 144 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.932 116.9 47.3 -65.7 -53.4 37.0 -16.7 84.1 147 147 A L H 3<5S+ 0 0 73 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.823 118.4 40.0 -60.8 -35.6 37.8 -15.7 87.7 148 148 A L H 3<5S- 0 0 13 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.521 106.2-122.4 -88.8 -12.6 34.2 -15.3 88.8 149 149 A G T <<5 + 0 0 31 -4,-0.8 -3,-0.2 -3,-0.7 -4,-0.1 0.855 49.0 168.7 69.2 37.5 32.8 -18.2 86.9 150 150 A L < - 0 0 11 -5,-1.9 -1,-0.1 -6,-0.3 -28,-0.1 -0.332 47.6 -82.0 -72.8 163.1 30.3 -16.2 84.9 151 151 A R > - 0 0 91 -30,-0.4 3,-2.0 -27,-0.3 -1,-0.1 -0.411 36.3-123.9 -61.1 149.4 28.5 -17.8 82.0 152 152 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.696 110.2 60.2 -70.1 -19.3 30.7 -17.8 78.8 153 153 A Y T 3 S+ 0 0 164 2,-0.1 2,-0.1 -27,-0.0 -2,-0.1 0.191 71.1 133.7 -96.1 17.3 27.9 -16.0 77.0 154 154 A V < - 0 0 6 -3,-2.0 2,-0.7 1,-0.1 -28,-0.2 -0.407 63.7-119.2 -61.3 140.4 27.9 -13.0 79.3 155 155 A K E -c 126 0A 117 -30,-2.7 -28,-2.7 -2,-0.1 2,-0.2 -0.762 36.1-153.8 -90.2 116.2 27.9 -9.9 77.1 156 156 A R E -c 127 0A 108 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.629 23.2-172.7-104.2 146.0 31.0 -7.9 77.8 157 157 A Y E -c 128 0A 69 -30,-2.1 -28,-2.4 -2,-0.2 2,-0.8 -0.925 13.6-161.7-134.8 102.4 32.0 -4.3 77.5 158 158 A M E -c 129 0A 44 -2,-0.4 2,-0.9 -30,-0.2 -28,-0.2 -0.856 3.7-168.0 -97.9 105.1 35.7 -3.7 78.0 159 159 A M E +c 130 0A 42 -30,-3.5 -28,-2.3 -2,-0.8 3,-0.3 -0.868 14.7 177.5 -99.4 99.3 36.3 -0.0 78.8 160 160 A Y E +c 131 0A 51 -2,-0.9 -28,-0.2 1,-0.2 -25,-0.1 -0.766 57.5 7.1-103.7 151.1 40.0 0.6 78.6 161 161 A Q S S+ 0 0 67 -30,-1.0 -29,-0.2 -27,-0.3 -1,-0.2 0.904 80.5 147.0 50.4 48.8 42.0 3.9 79.0 162 162 A Q - 0 0 44 -31,-0.9 3,-0.3 -3,-0.3 -30,-0.1 0.895 38.5-144.5 -84.6 -47.5 38.9 5.7 80.1 163 163 A G > - 0 0 6 1,-0.2 3,-1.8 2,-0.1 -1,-0.1 -0.295 40.5 -46.6 103.9 179.1 40.1 8.3 82.6 164 164 A X T 3 S+ 0 0 21 1,-0.3 209,-0.5 2,-0.1 3,-0.4 0.576 125.2 59.9 -71.5 -15.6 38.7 9.8 85.8 165 165 A F T >> S+ 0 0 20 207,-0.3 3,-1.6 -3,-0.3 4,-1.2 0.498 77.1 97.4 -88.2 -2.7 35.1 10.5 84.5 166 166 A A H <> + 0 0 0 -3,-1.8 4,-2.8 1,-0.3 5,-0.2 0.611 62.9 73.2 -75.0 -4.5 34.4 6.9 83.8 167 167 A G H 3> S+ 0 0 2 -3,-0.4 4,-1.1 2,-0.2 -1,-0.3 0.885 106.0 42.9 -63.7 -40.1 32.6 6.0 87.0 168 168 A G H <> S+ 0 0 0 -3,-1.6 4,-2.7 2,-0.2 3,-0.4 0.929 111.3 56.1 -69.1 -40.5 29.8 8.1 85.3 169 169 A T H X S+ 0 0 11 -4,-1.2 4,-2.6 1,-0.3 -2,-0.2 0.912 105.3 49.3 -59.5 -45.8 30.5 6.4 81.9 170 170 A V H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 -1,-0.3 0.832 111.8 49.4 -68.9 -29.5 29.9 2.9 83.2 171 171 A L H X S+ 0 0 0 -4,-1.1 4,-2.5 -3,-0.4 -2,-0.2 0.912 110.1 50.9 -69.7 -43.8 26.6 4.0 84.9 172 172 A R H X S+ 0 0 67 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.918 115.1 43.7 -59.2 -43.3 25.5 5.7 81.6 173 173 A L H >X S+ 0 0 41 -4,-2.6 4,-1.9 -5,-0.2 3,-0.6 0.958 111.6 51.8 -67.3 -49.4 26.2 2.4 79.7 174 174 A A H 3X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.3 5,-0.3 0.841 102.4 62.0 -57.2 -36.5 24.7 0.1 82.3 175 175 A K H 3X S+ 0 0 27 -4,-2.5 4,-2.3 1,-0.2 -1,-0.3 0.907 107.6 42.0 -54.7 -49.3 21.5 2.1 82.3 176 176 A D H < S+ 0 0 0 -4,-2.7 3,-0.8 1,-0.2 48,-0.4 0.912 117.2 47.1 -65.6 -44.3 19.5 -3.0 81.8 179 179 A E H 3< S+ 0 0 43 -4,-2.3 -166,-1.0 -5,-0.3 -1,-0.2 0.788 112.6 47.3 -74.2 -26.7 16.6 -0.9 80.4 180 180 A N T 3< S+ 0 0 64 -4,-1.8 2,-0.4 -168,-0.2 -1,-0.2 0.436 106.3 62.5 -88.9 -7.7 16.6 -2.3 76.9 181 181 A N S X S- 0 0 42 -3,-0.8 3,-2.4 -4,-0.4 -169,-0.3 -0.928 79.7-130.2-132.5 109.0 16.9 -6.0 77.8 182 182 A K T 3 S+ 0 0 137 -171,-2.9 -169,-0.1 -2,-0.4 -3,-0.1 -0.323 94.9 7.1 -59.5 128.7 14.2 -7.9 79.8 183 183 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 43,-0.2 -58,-0.1 0.308 90.3 153.1 84.5 -9.2 15.8 -9.8 82.6 184 184 A A < - 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