==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-MAR-04 1UZA . COMPND 2 MOLECULE: FERULOYL ESTERASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER; . AUTHOR K.E.MCAULEY,A.SVENDSEN,S.A.PATKAR,K.S.WILSON . 518 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19733.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 389 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 45 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 136 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 3 0 0 2 0 0 2 0 0 0 2 0 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 2 4 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 . 5 4 2 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 2 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 S 0 0 69 0, 0.0 2,-0.4 0, 0.0 225,-0.2 0.000 360.0 360.0 360.0-101.8 1.1 20.2 88.9 2 3 A T E -A 225 0A 80 223,-2.5 223,-2.4 2,-0.0 2,-0.4 -0.712 360.0-133.6-104.4 127.2 2.3 17.7 91.6 3 4 A Q E +A 224 0A 123 -2,-0.4 221,-0.2 221,-0.2 219,-0.1 -0.600 64.2 21.3 -74.9 126.7 5.2 18.2 94.1 4 5 A G - 0 0 26 219,-2.4 2,-0.3 -2,-0.4 217,-0.2 0.404 51.6-149.8 102.0 137.0 7.7 15.4 94.6 5 6 A I - 0 0 24 215,-1.6 218,-0.1 219,-0.1 217,-0.0 -0.859 35.4 -89.1-125.5 167.1 9.0 12.3 92.9 6 7 A S > - 0 0 70 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.287 31.3-119.8 -70.9 155.7 10.4 9.1 94.3 7 8 A E H > S+ 0 0 151 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.879 114.5 56.3 -63.3 -36.8 14.1 8.7 95.0 8 9 A D H > S+ 0 0 134 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.932 111.5 43.0 -62.7 -45.0 14.4 5.9 92.5 9 10 A L H > S+ 0 0 37 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.938 112.1 53.1 -65.0 -46.5 13.0 8.2 89.7 10 11 A Y H X S+ 0 0 37 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.935 108.7 50.8 -54.1 -44.5 15.1 11.1 90.8 11 12 A N H X S+ 0 0 98 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.887 109.4 50.9 -62.1 -43.0 18.2 8.9 90.6 12 13 A R H X S+ 0 0 41 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.919 110.5 47.8 -59.7 -44.7 17.2 7.8 87.1 13 14 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.921 112.1 50.5 -62.1 -41.3 16.8 11.4 86.0 14 15 A V H X S+ 0 0 36 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.906 109.1 52.0 -62.1 -42.0 20.1 12.4 87.5 15 16 A E H X S+ 0 0 32 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.937 112.7 43.8 -60.5 -48.6 21.8 9.4 85.7 16 17 A M H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.876 111.9 53.8 -68.5 -36.4 20.4 10.5 82.3 17 18 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.881 107.9 51.6 -58.9 -42.4 21.3 14.2 83.0 18 19 A T H X S+ 0 0 15 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.942 110.4 46.6 -61.2 -47.6 24.8 13.1 83.7 19 20 A I H X S+ 0 0 0 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.927 114.5 49.5 -60.6 -45.3 25.1 11.1 80.4 20 21 A S H < S+ 0 0 0 -4,-2.5 3,-0.4 1,-0.2 111,-0.3 0.899 114.0 43.0 -61.6 -40.0 23.6 14.1 78.6 21 22 A Q H >< S+ 0 0 1 -4,-2.6 234,-2.3 1,-0.2 3,-1.2 0.823 110.4 57.1 -81.4 -25.2 25.9 16.7 80.1 22 23 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.1 1,-0.3 3,-1.8 0.655 88.4 76.1 -74.0 -19.0 28.9 14.4 79.6 23 24 A A G ><5S+ 0 0 2 -4,-0.9 3,-0.5 -3,-0.4 -1,-0.3 0.648 86.3 62.6 -67.3 -15.3 28.2 14.2 75.9 24 25 A Y G < 5S+ 0 0 53 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.500 109.7 40.7 -83.2 -6.3 29.7 17.8 75.7 25 26 A A G X 5S- 0 0 30 -3,-1.8 3,-1.1 -4,-0.1 -1,-0.2 -0.303 126.4 -84.0-140.9 47.7 33.1 16.4 76.9 26 27 A D T < 5S- 0 0 124 -3,-0.5 -3,-0.2 1,-0.3 -2,-0.1 0.833 87.5 -62.1 57.7 34.3 33.7 13.0 75.2 27 28 A L T > - 0 0 38 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 -0.197 41.0-125.7 -50.9 140.0 28.4 5.7 85.2 32 33 A S T 3 S+ 0 0 125 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.587 105.8 72.1 -61.9 -15.1 30.6 2.7 85.5 33 34 A T T 3 S+ 0 0 55 21,-0.1 22,-0.6 22,-0.0 23,-0.5 0.563 85.5 90.8 -78.6 -1.1 27.7 0.5 84.5 34 35 A I E < -B 54 0A 19 -3,-1.8 2,-0.5 20,-0.2 20,-0.2 -0.769 60.3-157.8-107.9 132.4 28.0 1.8 81.0 35 36 A I E -B 53 0A 76 18,-2.9 18,-2.1 -2,-0.4 2,-0.5 -0.895 23.2-133.1 -98.0 128.3 30.0 0.5 78.0 36 37 A K E +B 52 0A 120 -2,-0.5 16,-0.2 16,-0.2 3,-0.1 -0.702 29.0 179.2 -83.6 126.0 30.8 3.1 75.4 37 38 A G E - 0 0 27 14,-2.4 15,-0.1 -2,-0.5 -1,-0.1 -0.090 40.9 -21.7-101.8-146.7 30.1 2.0 71.8 38 39 A E E - 0 0 127 12,-0.1 13,-2.0 1,-0.1 2,-0.3 -0.189 59.9-116.5 -72.7 142.4 30.5 3.8 68.5 39 40 A K E -B 50 0A 75 11,-0.2 2,-0.5 -3,-0.1 11,-0.3 -0.633 20.0-146.7 -72.1 136.9 30.5 7.5 68.0 40 41 A I E +B 49 0A 1 9,-3.2 9,-2.4 -2,-0.3 2,-0.3 -0.932 32.9 157.3-104.1 129.1 27.7 9.1 65.9 41 42 A Y E -B 48 0A 100 -2,-0.5 2,-0.4 7,-0.2 7,-0.2 -0.950 27.7-172.5-158.7 137.3 28.9 12.1 63.8 42 43 A N E >> -B 47 0A 10 5,-1.6 4,-1.5 -2,-0.3 5,-0.7 -0.997 15.2-152.5-131.8 137.1 28.1 14.1 60.8 43 44 A A T 45S+ 0 0 36 -2,-0.4 -1,-0.1 1,-0.2 291,-0.0 0.664 90.7 54.1 -79.8 -25.7 30.3 16.8 59.5 44 45 A Q T 45S+ 0 0 12 1,-0.1 -1,-0.2 61,-0.1 262,-0.1 0.856 124.2 24.3 -78.5 -36.3 27.7 19.1 57.8 45 46 A T T 45S- 0 0 0 2,-0.1 -2,-0.2 57,-0.1 30,-0.1 0.562 95.4-132.4-102.4 -12.7 25.5 19.5 60.9 46 47 A D T <5 + 0 0 29 -4,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.843 43.8 166.0 55.6 35.7 28.1 18.8 63.6 47 48 A I E < -B 42 0A 2 -5,-0.7 -5,-1.6 55,-0.1 2,-0.4 -0.752 14.4-170.0 -77.8 128.5 25.7 16.4 65.4 48 49 A N E +B 41 0A 14 -2,-0.5 17,-3.1 17,-0.4 2,-0.3 -0.972 19.0 136.8-121.5 130.6 27.6 14.3 67.9 49 50 A G E -BC 40 64A 0 -9,-2.4 -9,-3.2 -2,-0.4 2,-0.3 -0.939 30.0-142.8-153.6-177.3 26.3 11.3 69.8 50 51 A W E -BC 39 63A 10 13,-2.1 13,-2.5 -2,-0.3 2,-0.4 -0.993 15.3-128.7-144.9 157.3 27.2 7.8 70.9 51 52 A I E + C 0 62A 3 -13,-2.0 -14,-2.4 -2,-0.3 2,-0.3 -0.878 35.6 179.6 -98.8 138.3 25.6 4.4 71.4 52 53 A L E -BC 36 61A 2 9,-2.7 9,-1.9 -2,-0.4 2,-0.4 -0.880 17.1-146.8-132.5 164.5 26.1 3.0 74.9 53 54 A R E -BC 35 60A 31 -18,-2.1 -18,-2.9 -2,-0.3 2,-0.6 -0.991 6.2-168.1-141.7 130.8 25.1 -0.3 76.7 54 55 A D E >> -BC 34 59A 1 5,-3.0 5,-2.2 -2,-0.4 4,-0.5 -0.940 5.2-178.2-113.9 103.4 24.3 -0.8 80.3 55 56 A D T >45S+ 0 0 57 -22,-0.6 3,-0.6 -2,-0.6 -1,-0.1 0.878 79.0 63.2 -72.0 -32.7 24.1 -4.6 81.0 56 57 A T T 345S+ 0 0 112 -23,-0.5 -1,-0.2 1,-0.3 -22,-0.1 0.940 117.4 26.8 -59.4 -44.2 23.2 -4.1 84.6 57 58 A S T 345S- 0 0 68 -24,-0.2 -1,-0.3 2,-0.1 68,-0.2 0.387 108.2-123.0 -98.0 5.2 19.9 -2.4 83.7 58 59 A K T <<5 + 0 0 115 -3,-0.6 67,-2.7 -4,-0.5 2,-0.4 0.942 63.8 132.8 54.9 56.3 19.6 -4.2 80.3 59 60 A E E < -Cd 54 125A 1 -5,-2.2 -5,-3.0 65,-0.3 2,-0.6 -0.994 53.0-146.1-138.1 145.6 19.4 -1.0 78.2 60 61 A I E -Cd 53 126A 1 65,-3.0 67,-2.9 -2,-0.4 2,-0.5 -0.959 29.0-157.9-103.8 119.2 21.0 0.2 75.0 61 62 A I E -Cd 52 127A 0 -9,-1.9 -9,-2.7 -2,-0.6 2,-0.5 -0.884 12.2-165.7-111.2 128.7 21.4 4.0 75.4 62 63 A T E -Cd 51 128A 2 65,-2.8 67,-2.5 -2,-0.5 2,-0.4 -0.964 14.6-172.7-111.2 123.7 21.7 6.5 72.6 63 64 A V E -Cd 50 129A 0 -13,-2.5 -13,-2.1 -2,-0.5 2,-0.4 -0.971 8.9-162.1-118.8 141.0 22.9 10.0 73.6 64 65 A F E -Cd 49 130A 0 65,-2.0 67,-0.7 -2,-0.4 -15,-0.3 -0.939 18.3-128.5-118.9 137.2 23.2 13.2 71.6 65 66 A R - 0 0 32 -17,-3.1 -17,-0.4 -2,-0.4 3,-0.1 -0.601 23.7-136.7 -72.6 149.1 25.2 16.2 72.5 66 67 A G - 0 0 0 -46,-0.3 2,-0.2 -2,-0.3 -18,-0.1 0.104 57.4 -24.3 -86.5-154.3 23.5 19.6 72.4 67 68 A T + 0 0 34 1,-0.1 -1,-0.2 5,-0.1 3,-0.1 -0.350 65.4 144.6 -73.3 123.8 24.8 22.8 71.0 68 69 A G + 0 0 46 -2,-0.2 2,-0.3 -22,-0.2 -1,-0.1 0.090 59.4 34.9-142.4 22.5 28.6 23.0 70.9 69 70 A S S > S- 0 0 30 1,-0.1 4,-2.0 0, 0.0 5,-0.1 -0.977 82.0-101.1-172.8 159.2 29.3 24.9 67.7 70 71 A D H > S+ 0 0 115 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.879 121.5 56.8 -59.3 -38.4 28.3 27.7 65.4 71 72 A T H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.923 106.6 48.0 -59.9 -45.8 26.9 25.0 63.1 72 73 A N H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.893 108.1 55.0 -59.4 -41.2 24.7 23.7 65.8 73 74 A L H X S+ 0 0 89 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.893 105.0 54.0 -61.1 -36.1 23.5 27.2 66.7 74 75 A Q H >< S+ 0 0 57 -4,-2.0 3,-0.5 1,-0.2 4,-0.5 0.925 107.9 49.5 -63.6 -43.8 22.4 27.6 63.0 75 76 A L H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 23,-0.3 0.903 104.6 59.0 -58.2 -44.3 20.3 24.5 63.3 76 77 A D H 3< S+ 0 0 26 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.855 102.9 54.2 -53.2 -34.6 18.7 25.7 66.4 77 78 A T T << S+ 0 0 102 -4,-1.2 2,-1.3 -3,-0.5 -1,-0.3 0.508 78.7 98.5 -85.9 -7.4 17.4 28.8 64.6 78 79 A N < + 0 0 41 -3,-1.5 20,-2.0 -4,-0.5 21,-0.3 -0.705 42.4 167.2 -84.8 91.3 15.6 27.0 61.8 79 80 A Y + 0 0 71 -2,-1.3 2,-0.3 18,-0.2 -1,-0.2 0.212 28.0 127.1 -87.2 6.2 12.1 27.1 63.1 80 81 A T - 0 0 77 16,-0.1 17,-1.2 1,-0.1 2,-0.2 -0.577 63.1-123.8 -67.7 128.6 10.4 26.1 59.8 81 82 A L E -I 96 0B 38 -2,-0.3 15,-0.2 15,-0.2 -2,-0.1 -0.540 30.2-168.9 -73.7 133.5 8.1 23.1 60.4 82 83 A T E -I 95 0B 5 13,-2.4 13,-2.7 -2,-0.2 18,-0.0 -0.989 29.7-102.0-127.3 132.1 9.0 20.1 58.2 83 84 A P E -I 94 0B 46 0, 0.0 2,-1.9 0, 0.0 11,-0.3 -0.286 31.3-126.3 -51.0 133.1 6.9 16.9 57.6 84 85 A F > + 0 0 5 9,-2.4 3,-1.9 6,-0.2 6,-0.3 -0.536 40.3 169.0 -85.9 73.8 8.4 14.1 59.6 85 86 A D T 3 + 0 0 43 -2,-1.9 -1,-0.2 1,-0.3 4,-0.1 0.700 62.9 78.5 -70.7 -16.2 8.6 11.8 56.6 86 87 A T T 3 S+ 0 0 14 1,-0.3 -1,-0.3 -3,-0.2 3,-0.1 0.813 102.3 39.7 -43.7 -46.1 10.8 9.3 58.6 87 88 A L X + 0 0 6 -3,-1.9 3,-2.3 1,-0.1 -1,-0.3 -0.776 67.4 177.5-117.0 85.0 7.5 8.2 60.2 88 89 A P T 3 S+ 0 0 100 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.782 82.6 61.4 -60.8 -26.2 4.8 8.0 57.5 89 90 A Q T 3 S+ 0 0 116 -3,-0.1 2,-1.5 2,-0.1 -4,-0.1 0.598 77.3 95.4 -74.1 -12.7 2.4 6.7 60.1 90 91 A b S X S- 0 0 8 -3,-2.3 3,-1.8 -6,-0.3 2,-0.3 -0.688 83.1-139.0 -82.8 91.9 2.8 9.9 62.2 91 92 A N T 3 S- 0 0 121 -2,-1.5 -2,-0.1 1,-0.3 79,-0.1 -0.387 72.2 -15.0 -65.1 115.4 -0.3 11.5 60.6 92 93 A D T 3 S+ 0 0 123 -2,-0.3 -1,-0.3 1,-0.2 74,-0.3 0.681 94.1 161.6 66.0 21.1 0.3 15.2 59.8 93 94 A b < + 0 0 7 -3,-1.8 -9,-2.4 -6,-0.2 2,-0.3 -0.545 14.1 179.1 -79.3 135.5 3.4 15.3 62.0 94 95 A E E -I 83 0B 57 -11,-0.3 70,-2.4 -2,-0.3 2,-0.3 -0.969 6.4-162.8-133.8 148.7 5.9 18.0 61.6 95 96 A V E -IJ 82 163B 0 -13,-2.7 -13,-2.4 -2,-0.3 68,-0.3 -0.866 39.9 -71.3-128.5 161.5 9.1 18.8 63.4 96 97 A H E > -I 81 0B 1 66,-2.2 4,-2.2 -2,-0.3 -15,-0.2 -0.261 46.9-134.6 -49.7 126.2 11.6 21.7 63.9 97 98 A G H > S+ 0 0 1 -17,-1.2 4,-1.8 1,-0.2 -18,-0.2 0.878 98.6 48.3 -66.4 -40.2 13.3 22.1 60.6 98 99 A G H > S+ 0 0 0 -20,-2.0 4,-2.2 -23,-0.3 -1,-0.2 0.945 111.6 48.6 -64.2 -44.8 16.8 22.4 61.9 99 100 A Y H > S+ 0 0 8 -21,-0.3 4,-2.8 -24,-0.2 -2,-0.2 0.862 106.7 58.6 -67.3 -26.8 16.6 19.4 64.1 100 101 A Y H X S+ 0 0 1 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.903 105.8 48.4 -64.4 -40.2 15.1 17.4 61.2 101 102 A I H X S+ 0 0 5 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.933 111.6 51.1 -62.6 -44.7 18.3 18.2 59.2 102 103 A G H X S+ 0 0 0 -4,-2.2 4,-0.7 2,-0.2 -2,-0.2 0.945 111.8 47.0 -52.5 -51.0 20.3 17.1 62.2 103 104 A W H >X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 3,-1.5 0.941 112.4 48.2 -58.5 -52.1 18.3 13.9 62.4 104 105 A I H 3X S+ 0 0 7 -4,-3.0 4,-0.5 1,-0.3 -1,-0.2 0.879 104.8 60.8 -58.2 -39.9 18.6 13.1 58.7 105 106 A S H 3< S+ 0 0 6 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.666 120.2 24.4 -64.7 -20.4 22.3 13.8 58.8 106 107 A V H XX S+ 0 0 1 -3,-1.5 4,-2.6 -4,-0.7 3,-0.7 0.430 91.4 104.6-118.4 -2.7 22.9 10.9 61.4 107 108 A Q H 3X S+ 0 0 2 -4,-1.8 4,-2.9 1,-0.3 5,-0.3 0.844 80.2 49.4 -50.3 -50.4 19.9 8.7 60.8 108 109 A D H 3X S+ 0 0 36 -4,-0.5 4,-2.0 1,-0.2 -1,-0.3 0.874 114.4 46.8 -59.7 -39.6 21.7 5.9 58.9 109 110 A Q H <> S+ 0 0 65 -3,-0.7 4,-2.6 2,-0.2 5,-0.3 0.934 114.7 46.6 -65.7 -50.9 24.4 5.8 61.6 110 111 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.3 0.950 115.4 44.5 -58.2 -49.5 21.8 5.7 64.5 111 112 A E H X S+ 0 0 51 -4,-2.9 4,-2.2 -5,-0.2 -1,-0.2 0.896 115.0 47.8 -66.6 -41.3 19.6 3.1 62.9 112 113 A S H X S+ 0 0 70 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.898 115.5 43.9 -68.9 -42.8 22.5 0.8 61.9 113 114 A L H X S+ 0 0 24 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.889 114.8 47.8 -70.2 -37.8 24.2 1.0 65.3 114 115 A V H X S+ 0 0 1 -4,-2.4 4,-3.0 -5,-0.3 5,-0.2 0.923 111.4 52.1 -65.7 -43.2 21.0 0.6 67.3 115 116 A K H X S+ 0 0 135 -4,-2.2 4,-2.4 -5,-0.3 -2,-0.2 0.892 108.0 52.3 -57.9 -42.1 20.0 -2.4 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83.5 235 236 A E H X4 S+ 0 0 28 -3,-0.8 3,-1.0 1,-0.3 -1,-0.2 0.853 102.0 58.5 -67.7 -26.9 7.0 27.3 80.7 236 237 A A H << S+ 0 0 51 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.665 92.4 69.3 -72.2 -20.2 5.2 29.6 83.1 237 238 A Q T << S- 0 0 91 -3,-1.6 -1,-0.2 -4,-0.6 -2,-0.2 0.671 92.2-142.1 -76.9 -17.9 8.4 31.1 84.3 238 239 A G < - 0 0 51 -3,-1.0 -44,-0.1 -4,-0.4 -3,-0.1 0.796 27.5-179.4 62.5 32.7 9.0 32.9 81.0 239 240 A G - 0 0 10 -5,-0.5 2,-0.7 -46,-0.4 -1,-0.2 -0.353 23.1-128.5 -60.3 150.5 12.8 32.5 80.8 240 241 A Q - 0 0 174 -48,-0.1 -46,-0.2 2,-0.0 -45,-0.1 -0.905 48.7 -60.2-112.7 104.2 14.4 34.0 77.8 241 242 A G S S- 0 0 23 -2,-0.7 -47,-1.0 -47,-0.5 2,-0.9 -0.136 105.0 -1.0 68.9-152.5 16.7 31.9 75.7 242 243 A V S S+ 0 0 105 -48,-0.2 2,-0.2 -49,-0.1 -49,-0.1 -0.672 82.6 155.9 -80.6 108.3 19.9 30.2 76.8 243 244 A N >> - 0 0 33 -2,-0.9 4,-1.4 -51,-0.0 3,-0.7 -0.643 59.4 -83.1-125.6-178.9 20.2 31.2 80.5 244 245 A D H 3> S+ 0 0 144 1,-0.3 4,-1.1 -2,-0.2 3,-0.2 0.891 125.3 56.7 -58.9 -37.8 21.9 29.8 83.6 245 246 A A H 34 S+ 0 0 6 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.848 105.0 54.0 -63.1 -31.5 19.0 27.5 84.3 246 247 A H H <4 S+ 0 0 7 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.862 106.5 49.9 -68.7 -37.8 19.5 25.9 80.9 247 248 A T H < S+ 0 0 40 -4,-1.4 7,-2.0 -3,-0.2 2,-0.5 0.697 107.6 52.8 -77.8 -22.5 23.1 25.1 81.3 248 249 A T E < +L 253 0C 34 -4,-1.1 2,-0.4 5,-0.2 5,-0.3 -0.952 58.4 178.6-128.6 109.2 23.0 23.3 84.6 249 250 A Y E > S-L 252 0C 0 3,-1.9 3,-2.0 -2,-0.5 -228,-0.1 -0.949 78.5 -9.5-112.4 128.6 20.7 20.4 85.4 250 251 A F T 3 S- 0 0 8 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.884 132.1 -55.2 47.9 41.0 20.8 18.7 88.9 251 252 A G T 3 S+ 0 0 31 -3,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.563 113.0 119.8 76.6 7.1 24.0 20.8 89.5 252 253 A M E < -L 249 0C 11 -3,-2.0 -3,-1.9 5,-0.0 2,-0.3 -0.930 50.1-153.2-112.1 114.1 25.8 19.5 86.4 253 254 A T E > -L 248 0C 56 -2,-0.6 3,-2.3 -5,-0.3 4,-0.4 -0.668 38.1 -86.3 -80.8 143.0 26.9 22.1 83.8 254 255 A S T 3 S- 0 0 32 -7,-2.0 -232,-0.1 -2,-0.3 -1,-0.1 -0.181 108.8 -6.1 -47.8 121.5 27.3 21.0 80.2 255 256 A G T 3 S+ 0 0 27 -234,-2.3 -1,-0.3 1,-0.1 -233,-0.1 0.431 98.5 117.7 78.7 1.9 30.7 19.6 79.6 256 257 A A < - 0 0 46 -3,-2.3 -2,-0.1 1,-0.1 -1,-0.1 0.785 57.9-152.4 -82.0 -27.6 32.0 20.5 83.1 257 258 A a + 0 0 45 -4,-0.4 -1,-0.1 -229,-0.1 -3,-0.1 0.825 47.7 136.7 58.0 39.8 32.8 17.0 84.3 258 259 A T 0 0 106 -5,-0.2 -1,-0.1 -7,-0.1 -229,-0.0 0.504 360.0 360.0 -89.3 -8.1 32.3 17.9 88.0 259 260 A W 0 0 59 -231,-0.1 -8,-0.0 -241,-0.1 -7,-0.0 -0.524 360.0 360.0 -83.5 360.0 30.3 14.7 88.7 260 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 261 2 B S 0 0 77 0, 0.0 2,-0.3 0, 0.0 225,-0.2 0.000 360.0 360.0 360.0 133.7 22.4 3.8 21.2 262 3 B T E -M 485 0D 90 223,-1.8 223,-2.6 2,-0.0 2,-0.5 -0.930 360.0-113.7-133.4 151.4 21.4 5.8 18.1 263 4 B Q E +M 484 0D 118 -2,-0.3 221,-0.2 221,-0.2 219,-0.1 -0.776 65.1 19.6 -97.2 128.0 23.2 9.0 16.7 264 5 B G - 0 0 28 219,-1.7 2,-0.3 -2,-0.5 217,-0.2 0.345 46.1-149.4 106.3 136.1 21.8 12.4 16.5 265 6 B I - 0 0 23 215,-1.7 218,-0.1 1,-0.1 2,-0.1 -0.804 38.7 -85.0-123.5 166.5 19.1 14.6 17.9 266 7 B S > - 0 0 67 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.334 32.7-118.1 -67.1 156.1 17.2 17.5 16.4 267 8 B E H > S+ 0 0 113 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.893 115.9 55.3 -61.2 -35.4 18.6 21.0 16.4 268 9 B D H > S+ 0 0 122 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.959 110.8 42.8 -67.4 -42.2 15.6 22.1 18.5 269 10 B L H > S+ 0 0 18 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.909 112.8 54.8 -66.7 -43.3 16.3 19.5 21.2 270 11 B Y H X S+ 0 0 27 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.937 106.1 51.0 -51.8 -48.1 20.1 20.3 21.0 271 12 B N H X S+ 0 0 80 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.836 110.0 51.3 -61.3 -37.1 19.3 24.0 21.6 272 13 B R H X S+ 0 0 111 -4,-1.6 4,-2.3 -5,-0.2 -1,-0.2 0.924 110.0 47.4 -66.4 -42.1 17.3 23.0 24.7 273 14 B L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.923 112.8 50.5 -61.1 -47.3 20.1 20.9 26.1 274 15 B V H X S+ 0 0 34 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.914 109.8 50.2 -57.6 -43.1 22.6 23.7 25.4 275 16 B E H X S+ 0 0 39 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.919 112.5 45.7 -59.5 -50.8 20.3 26.2 27.2 276 17 B M H X S+ 0 0 2 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.881 111.7 52.3 -65.1 -33.5 19.9 24.0 30.3 277 18 B A H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.909 108.4 52.6 -66.8 -38.2 23.7 23.3 30.3 278 19 B T H X S+ 0 0 17 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.905 111.0 44.7 -60.6 -51.0 24.3 27.0 30.2 279 20 B I H X S+ 0 0 0 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.940 114.4 51.4 -60.8 -44.1 22.0 27.7 33.2 280 21 B S H < S+ 0 0 0 -4,-2.6 111,-0.3 1,-0.2 46,-0.3 0.901 113.6 41.5 -60.6 -43.2 23.6 24.8 35.0 281 22 B Q H >< S+ 0 0 2 -4,-2.5 234,-2.4 1,-0.2 3,-1.1 0.849 111.2 57.4 -78.0 -25.6 27.2 25.9 34.5 282 23 B A H ><>S+ 0 0 0 -4,-2.1 5,-2.2 1,-0.3 3,-1.9 0.687 89.2 75.7 -74.2 -21.0 26.3 29.6 35.2 283 24 B A G ><5S+ 0 0 2 -4,-1.2 3,-0.5 1,-0.3 -1,-0.3 0.655 85.8 63.2 -64.5 -18.9 24.9 28.5 38.6 284 25 B Y G < 5S+ 0 0 52 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.509 111.5 36.4 -78.3 -11.2 28.6 28.2 39.8 285 26 B A G X 5S- 0 0 27 -3,-1.9 3,-1.2 -4,-0.1 -1,-0.2 -0.338 127.3 -81.7-140.6 51.6 29.0 32.0 39.2 286 27 B D T < 5S- 0 0 125 -3,-0.5 -3,-0.2 1,-0.3 -4,-0.1 0.823 85.6 -60.9 55.3 40.2 25.7 33.6 40.2 287 28 B L T > - 0 0 42 0, 0.0 3,-1.5 0, 0.0 -1,-0.2 -0.141 38.6-130.0 -51.6 142.2 19.6 34.3 28.6 292 33 B S T 3 S+ 0 0 129 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.570 101.6 74.0 -69.9 -10.6 17.9 37.6 29.0 293 34 B T T 3 S+ 0 0 63 21,-0.1 22,-0.7 2,-0.1 2,-0.5 0.598 80.2 94.8 -73.4 -10.1 14.5 35.8 28.6 294 35 B I E < -N 314 0D 16 -3,-1.5 2,-0.5 20,-0.2 20,-0.2 -0.748 64.7-151.9 -94.6 126.5 14.9 34.5 32.1 295 36 B I E -N 313 0D 74 18,-3.3 18,-2.6 -2,-0.5 2,-0.5 -0.833 22.6-134.5 -85.0 123.4 13.4 36.3 35.1 296 37 B K E -N 312 0D 114 -2,-0.5 16,-0.2 16,-0.2 3,-0.1 -0.715 27.5-177.1 -84.9 126.9 15.5 35.5 38.2 297 38 B G E - 0 0 30 14,-2.5 15,-0.1 -2,-0.5 -1,-0.1 -0.110 38.3 -28.6-102.9-154.1 13.7 34.5 41.4 298 39 B E E - 0 0 131 1,-0.1 13,-1.7 12,-0.1 2,-0.3 -0.234 58.5-116.3 -70.0 143.2 14.7 33.7 44.9 299 40 B K E -N 310 0D 80 11,-0.2 2,-0.5 -3,-0.1 11,-0.3 -0.605 20.9-147.1 -70.6 134.3 17.9 32.2 45.9 300 41 B I E +N 309 0D 1 9,-2.7 9,-2.2 -2,-0.3 2,-0.3 -0.918 32.9 156.0 -99.4 132.3 17.8 28.7 47.5 301 42 B Y E -N 308 0D 103 -2,-0.5 2,-0.4 7,-0.2 7,-0.2 -0.964 29.3-169.1-160.6 133.6 20.5 28.1 50.1 302 43 B N E >> -N 307 0D 10 5,-1.5 4,-1.4 -2,-0.3 5,-0.6 -1.000 14.6-152.4-122.0 133.9 21.3 26.1 53.2 303 44 B A T 45S+ 0 0 37 -2,-0.4 -1,-0.1 1,-0.2 -229,-0.0 0.716 91.4 54.1 -75.9 -23.9 24.3 27.0 55.3 304 45 B Q T 45S+ 0 0 13 1,-0.1 -1,-0.2 61,-0.1 -258,-0.1 0.904 124.0 23.4 -78.5 -37.4 25.0 23.5 56.7 305 46 B T T 45S- 0 0 0 2,-0.1 -2,-0.2 56,-0.1 30,-0.2 0.591 95.4-133.0 -98.8 -9.7 25.2 21.7 53.3 306 47 B D T <5 + 0 0 27 -4,-1.4 2,-0.4 1,-0.2 22,-0.2 0.810 43.0 166.8 49.4 38.2 26.1 24.8 51.2 307 48 B I E < -N 302 0D 1 -5,-0.6 -5,-1.5 55,-0.1 2,-0.4 -0.671 13.7-170.3 -75.7 132.5 23.5 23.8 48.7 308 49 B N E +N 301 0D 15 -2,-0.4 17,-2.6 17,-0.4 2,-0.3 -0.974 19.0 129.7-128.8 134.8 23.0 26.7 46.3 309 50 B G E -NO 300 324D 0 -9,-2.2 -9,-2.7 -2,-0.4 2,-0.3 -0.953 32.8-133.8-161.4-170.8 20.3 27.2 43.6 310 51 B W E -NO 299 323D 13 13,-2.1 13,-2.5 -2,-0.3 2,-0.4 -0.984 13.4-129.8-150.2 151.5 17.6 29.4 42.2 311 52 B I E + O 0 322D 3 -13,-1.7 -14,-2.5 -2,-0.3 2,-0.3 -0.868 36.1 178.2 -97.4 139.7 14.1 29.5 41.0 312 53 B L E -NO 296 321D 2 9,-2.3 9,-2.4 -2,-0.4 2,-0.4 -0.927 17.8-149.8-135.5 156.6 13.7 31.1 37.6 313 54 B R E -NO 295 320D 33 -18,-2.6 -18,-3.3 -2,-0.3 2,-0.6 -0.995 3.8-165.6-138.3 134.0 10.9 31.8 35.1 314 55 B D E >> -NO 294 319D 7 5,-3.4 5,-2.0 -2,-0.4 4,-0.8 -0.948 3.6-176.0-114.1 106.0 11.0 32.1 31.3 315 56 B D T 45S+ 0 0 65 -22,-0.7 -1,-0.1 -2,-0.6 -21,-0.1 0.776 81.7 59.4 -72.9 -25.9 7.8 33.6 30.1 316 57 B T T 45S+ 0 0 116 -23,-0.4 -1,-0.2 1,-0.2 -22,-0.1 0.925 118.4 28.2 -65.2 -44.1 8.8 33.2 26.4 317 58 B S T 45S- 0 0 51 2,-0.1 68,-0.2 -24,-0.1 -1,-0.2 0.425 108.0-122.1-100.2 -1.0 9.2 29.4 26.7 318 59 B K T <5 + 0 0 103 -4,-0.8 67,-2.3 1,-0.2 2,-0.4 0.967 62.9 136.0 58.7 54.9 6.6 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