==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-MAY-10 2XFR . COMPND 2 MOLECULE: BETA-AMYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR M.REJZEK,C.E.M.STEVENSON,A.M.SOUTHARD,D.STANLEY,K.DENYER,A.M . 487 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19271.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 313 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 2.1 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 . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 26 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 133 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.1 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 1 0 1 1 0 1 1 2 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 1 0 5 1 1 0 1 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 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 V 0 0 155 0, 0.0 401,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 131.3 47.1 29.7 32.0 2 4 A N + 0 0 100 399,-2.3 3,-0.4 398,-0.1 398,-0.0 -0.751 360.0 179.5-161.3 106.0 43.7 29.1 33.5 3 5 A V > + 0 0 29 -2,-0.2 3,-2.3 1,-0.2 4,-0.3 0.324 48.9 113.0 -94.9 8.0 41.5 26.4 31.9 4 6 A K G > + 0 0 125 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.828 68.3 63.2 -52.6 -39.3 38.5 26.9 34.3 5 7 A G G 3 S+ 0 0 32 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.594 94.8 64.3 -65.4 -10.0 36.2 28.2 31.5 6 8 A N G < S+ 0 0 0 -3,-2.3 -1,-0.3 394,-0.2 433,-0.2 0.599 72.1 119.4 -84.2 -17.8 36.5 24.8 29.7 7 9 A Y < - 0 0 5 -3,-1.8 2,-0.5 -4,-0.3 431,-0.2 -0.299 45.5-163.7 -56.5 130.7 34.8 22.7 32.5 8 10 A V - 0 0 0 429,-2.2 403,-0.1 426,-0.2 402,-0.1 -0.977 19.9-123.8-116.8 123.4 31.7 20.9 31.3 9 11 A Q E -a 411 0A 6 401,-0.6 403,-2.0 -2,-0.5 2,-0.5 -0.343 19.4-150.0 -64.3 146.3 29.3 19.6 34.0 10 12 A V E -a 412 0A 0 401,-0.2 34,-2.0 32,-0.2 35,-1.2 -0.982 14.9-178.5-121.3 121.8 28.4 15.9 34.0 11 13 A Y E -ab 413 45A 5 401,-2.9 403,-2.8 -2,-0.5 2,-0.4 -0.821 16.2-142.9-109.2 156.9 25.0 14.7 35.2 12 14 A V E -ab 414 46A 0 33,-1.6 35,-1.9 -2,-0.3 2,-0.3 -0.986 16.5-127.1-123.1 127.7 23.9 11.1 35.4 13 15 A M E - b 0 47A 5 401,-2.9 404,-3.2 -2,-0.4 403,-0.4 -0.543 27.0-129.2 -69.2 130.0 20.3 10.0 34.7 14 16 A L - 0 0 0 33,-3.0 35,-0.1 -2,-0.3 -1,-0.1 -0.293 39.0 -77.3 -70.5 163.5 18.8 8.0 37.5 15 17 A P > - 0 0 23 0, 0.0 3,-1.7 0, 0.0 34,-0.2 -0.243 36.4-117.2 -60.0 152.9 17.1 4.6 36.8 16 18 A L T 3 S+ 0 0 60 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.731 117.8 53.6 -62.3 -23.3 13.5 4.7 35.3 17 19 A D T 3 + 0 0 53 1,-0.2 -1,-0.3 10,-0.0 10,-0.1 0.004 65.3 123.5 -99.3 27.4 12.4 2.9 38.6 18 20 A A S < S+ 0 0 10 -3,-1.7 9,-0.4 1,-0.1 2,-0.4 0.873 87.0 32.6 -51.3 -37.8 14.0 5.5 41.0 19 21 A V S S- 0 0 3 -3,-0.3 6,-0.2 -4,-0.2 -1,-0.1 -0.963 103.7-111.8-115.3 136.0 10.4 5.7 42.2 20 22 A S > - 0 0 23 4,-2.7 3,-2.2 -2,-0.4 4,-0.1 -0.161 27.8-107.4 -65.7 162.9 8.3 2.5 42.2 21 23 A V T 3 S+ 0 0 77 1,-0.3 -1,-0.1 2,-0.1 -4,-0.0 0.650 122.0 58.5 -68.0 -10.3 5.3 2.2 39.9 22 24 A N T 3 S- 0 0 132 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.144 121.9-106.0-100.0 19.2 3.1 2.6 43.1 23 25 A N S < S+ 0 0 14 -3,-2.2 44,-0.4 1,-0.2 2,-0.4 0.885 78.0 129.5 58.9 45.1 4.7 6.0 43.8 24 26 A R - 0 0 73 -4,-0.1 -4,-2.7 43,-0.1 2,-1.0 -0.970 60.1-130.0-127.0 144.0 6.8 4.8 46.8 25 27 A F + 0 0 36 -2,-0.4 3,-0.2 -6,-0.2 -6,-0.1 -0.796 46.4 149.3 -94.0 101.6 10.5 5.4 47.3 26 28 A E + 0 0 131 -2,-1.0 -1,-0.1 -8,-0.2 3,-0.1 0.291 54.0 64.1-120.8 9.6 11.8 2.0 48.0 27 29 A K > + 0 0 82 -9,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.007 58.1 126.1-127.7 32.2 15.4 1.8 46.7 28 30 A G H > S+ 0 0 13 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.847 74.1 47.5 -63.0 -39.3 17.1 4.4 49.0 29 31 A D H > S+ 0 0 120 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.919 113.9 46.6 -71.0 -41.1 19.9 2.2 50.2 30 32 A E H > S+ 0 0 86 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.932 115.0 47.7 -63.1 -45.6 20.8 0.9 46.8 31 33 A L H X S+ 0 0 9 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.918 108.1 54.3 -64.5 -43.0 20.7 4.4 45.4 32 34 A R H X S+ 0 0 108 -4,-2.5 4,-1.9 -5,-0.2 -1,-0.2 0.923 109.6 48.5 -55.2 -43.6 22.8 5.9 48.2 33 35 A A H X S+ 0 0 41 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.915 112.8 47.1 -64.6 -42.0 25.5 3.3 47.5 34 36 A Q H X S+ 0 0 12 -4,-2.2 4,-1.7 1,-0.2 3,-0.4 0.904 109.1 54.5 -64.6 -41.8 25.4 4.0 43.8 35 37 A L H X S+ 0 0 2 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.857 99.9 61.0 -65.4 -31.8 25.6 7.8 44.4 36 38 A R H X S+ 0 0 145 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.905 104.7 49.5 -57.9 -40.9 28.7 7.2 46.5 37 39 A K H X S+ 0 0 63 -4,-1.2 4,-1.4 -3,-0.4 -2,-0.2 0.885 110.2 49.9 -65.2 -38.2 30.4 5.8 43.4 38 40 A L H <>S+ 0 0 0 -4,-1.7 5,-2.2 2,-0.2 4,-0.4 0.913 111.5 48.6 -66.2 -39.6 29.2 8.9 41.3 39 41 A V H ><5S+ 0 0 59 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.913 106.9 55.6 -64.8 -41.0 30.6 11.2 44.0 40 42 A E H 3<5S+ 0 0 112 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.847 108.6 50.4 -57.8 -33.0 33.9 9.2 44.0 41 43 A A T 3<5S- 0 0 6 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.536 117.5-114.2 -84.5 -6.8 34.0 10.0 40.2 42 44 A G T < 5 + 0 0 16 -3,-1.4 -3,-0.2 -4,-0.4 -32,-0.2 0.632 49.6 174.3 84.2 18.3 33.3 13.8 40.7 43 45 A V < - 0 0 0 -5,-2.2 -1,-0.2 1,-0.1 -32,-0.2 -0.233 29.1-143.8 -62.0 142.7 29.9 13.9 39.1 44 46 A D - 0 0 1 -34,-2.0 37,-2.1 1,-0.2 2,-0.3 0.851 64.0 -47.2 -75.6 -36.8 28.1 17.3 39.3 45 47 A G E -bc 11 81A 0 -35,-1.2 -33,-1.6 35,-0.2 2,-0.3 -0.966 51.7 -98.1-175.0-173.3 24.6 16.0 39.7 46 48 A V E -bc 12 82A 0 35,-2.4 37,-2.3 -2,-0.3 2,-0.3 -0.831 20.1-143.4-127.1 165.3 21.8 13.6 38.7 47 49 A M E -bc 13 83A 0 -35,-1.9 -33,-3.0 -2,-0.3 2,-0.3 -0.972 19.1-176.9-130.2 144.6 18.7 13.9 36.5 48 50 A V E - c 0 84A 2 35,-2.1 37,-2.7 -2,-0.3 2,-0.3 -1.000 28.8-118.3-148.0 145.7 15.3 12.2 37.1 49 51 A D E - c 0 85A 13 -2,-0.3 2,-0.7 35,-0.2 37,-0.1 -0.648 19.4-154.6 -72.7 132.2 11.9 11.8 35.5 50 52 A V E - c 0 86A 0 35,-2.1 37,-1.7 -2,-0.3 2,-0.4 -0.877 25.3-141.9-111.3 91.6 9.1 13.3 37.7 51 53 A W E >> - c 0 87A 7 -2,-0.7 4,-2.3 1,-0.1 3,-1.1 -0.412 15.7-156.7 -74.6 122.2 6.3 11.1 36.4 52 54 A W H 3> S+ 0 0 0 35,-2.5 4,-2.5 -2,-0.4 -1,-0.1 0.892 95.4 57.2 -55.4 -44.6 2.8 12.7 36.0 53 55 A G H 34 S+ 0 0 17 34,-0.4 -1,-0.3 36,-0.3 52,-0.2 0.738 110.1 44.5 -65.2 -24.0 1.1 9.3 36.3 54 56 A L H X4 S+ 0 0 13 -3,-1.1 3,-0.8 47,-0.1 -2,-0.2 0.922 119.9 37.5 -79.0 -49.8 2.7 8.7 39.7 55 57 A V H 3< S+ 0 0 1 -4,-2.3 9,-2.2 1,-0.2 3,-0.3 0.894 126.6 31.8 -78.0 -42.3 2.1 12.1 41.2 56 58 A E T 3< S+ 0 0 0 -4,-2.5 -1,-0.2 -5,-0.2 6,-0.1 -0.088 84.2 119.8-106.5 33.4 -1.3 13.1 39.9 57 59 A G < + 0 0 32 -3,-0.8 49,-0.4 1,-0.2 48,-0.3 0.833 63.8 56.8 -66.9 -28.5 -2.6 9.5 39.8 58 60 A K S S- 0 0 188 4,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.895 118.1 -61.3 -76.0 -40.7 -5.6 9.7 42.2 59 61 A G S > S- 0 0 12 3,-0.1 3,-2.1 -3,-0.1 -1,-0.3 -0.943 82.2 -26.7 170.6 175.9 -7.6 12.5 40.5 60 62 A P T 3 S- 0 0 60 0, 0.0 -3,-0.0 0, 0.0 82,-0.0 -0.258 126.0 -8.1 -55.7 127.2 -7.4 16.2 39.6 61 63 A K T 3 S+ 0 0 126 1,-0.2 2,-1.4 -5,-0.1 -5,-0.0 0.487 91.7 129.5 65.6 12.0 -5.0 18.2 41.7 62 64 A A < - 0 0 37 -3,-2.1 -4,-0.5 -6,-0.1 2,-0.2 -0.363 40.3-179.0 -90.7 61.1 -4.5 15.2 44.2 63 65 A Y - 0 0 46 -2,-1.4 2,-0.6 -7,-0.1 -7,-0.2 -0.407 17.5-164.4 -73.1 131.6 -0.7 15.5 44.0 64 66 A D + 0 0 74 -9,-2.2 3,-0.3 -2,-0.2 4,-0.2 -0.889 18.3 164.8-118.2 96.1 1.2 13.0 46.0 65 67 A W > + 0 0 11 -2,-0.6 4,-2.6 1,-0.2 5,-0.2 0.329 41.3 109.8 -91.9 4.6 4.8 14.3 46.3 66 68 A S H > S+ 0 0 53 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.879 80.2 41.0 -51.6 -53.0 5.9 11.9 49.1 67 69 A A H > S+ 0 0 0 -44,-0.4 4,-2.4 -3,-0.3 -1,-0.2 0.916 114.8 50.6 -68.3 -43.3 8.2 9.7 47.2 68 70 A Y H > S+ 0 0 2 -4,-0.2 4,-2.7 1,-0.2 5,-0.2 0.895 107.8 53.5 -65.6 -35.5 9.9 12.4 45.2 69 71 A K H X S+ 0 0 65 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.905 109.5 49.1 -64.6 -37.7 10.6 14.5 48.3 70 72 A Q H X S+ 0 0 96 -4,-1.7 4,-1.9 -5,-0.2 -2,-0.2 0.923 112.7 47.8 -63.5 -44.6 12.3 11.5 49.8 71 73 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.930 111.9 49.1 -59.8 -46.7 14.4 11.0 46.7 72 74 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.884 108.3 53.8 -65.8 -36.7 15.3 14.7 46.5 73 75 A E H X S+ 0 0 83 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.899 107.9 50.8 -60.9 -41.5 16.4 14.7 50.1 74 76 A L H X S+ 0 0 16 -4,-1.9 4,-0.7 2,-0.2 -2,-0.2 0.928 110.4 48.8 -63.1 -44.1 18.7 11.7 49.5 75 77 A V H ><>S+ 0 0 0 -4,-2.2 5,-1.7 1,-0.2 3,-1.0 0.937 111.7 49.6 -60.5 -45.0 20.2 13.6 46.5 76 78 A Q H ><5S+ 0 0 68 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.924 108.1 53.3 -58.0 -45.7 20.7 16.7 48.6 77 79 A K H 3<5S+ 0 0 153 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.587 104.0 58.0 -70.0 -11.2 22.4 14.6 51.4 78 80 A A T <<5S- 0 0 33 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.392 114.5-116.5 -90.7 -4.8 24.8 13.2 48.7 79 81 A G T < 5S+ 0 0 46 -3,-1.7 2,-0.3 -4,-0.3 -3,-0.2 0.701 70.8 135.0 79.6 15.4 26.0 16.7 47.8 80 82 A L < - 0 0 5 -5,-1.7 -1,-0.2 1,-0.0 -35,-0.2 -0.734 53.1-126.7-103.3 145.0 24.7 16.4 44.2 81 83 A K E -c 45 0A 27 -37,-2.1 -35,-2.4 -2,-0.3 2,-0.4 -0.379 26.7-138.4 -77.9 170.1 22.7 18.8 42.1 82 84 A L E -cd 46 170A 0 87,-2.6 89,-2.4 -37,-0.2 90,-0.9 -0.997 15.2-163.5-141.7 129.7 19.5 17.8 40.5 83 85 A Q E -cd 47 172A 15 -37,-2.3 -35,-2.1 -2,-0.4 2,-0.5 -0.970 21.1-156.0-110.3 127.2 17.8 18.3 37.1 84 86 A A E -cd 48 173A 0 88,-2.5 90,-2.5 -2,-0.5 2,-0.5 -0.920 4.3-150.6-111.6 130.1 14.1 17.5 37.2 85 87 A I E -cd 49 174A 7 -37,-2.7 -35,-2.1 -2,-0.5 2,-1.2 -0.838 14.0-139.2 -97.8 127.8 12.0 16.5 34.1 86 88 A M E -cd 50 175A 0 88,-3.1 90,-1.9 -2,-0.5 2,-1.3 -0.752 28.9-161.0 -80.8 94.7 8.3 17.4 34.1 87 89 A S E +c 51 0A 0 -37,-1.7 -35,-2.5 -2,-1.2 2,-0.5 -0.636 25.3 167.2 -96.5 87.9 7.4 14.0 32.6 88 90 A F + 0 0 0 -2,-1.3 43,-0.4 -37,-0.2 2,-0.3 -0.129 56.5 73.2 -89.4 39.5 3.8 14.4 31.1 89 91 A H S S- 0 0 8 -2,-0.5 -36,-0.3 41,-0.1 2,-0.3 -0.912 88.6 -78.8-148.9 168.1 4.1 11.1 29.2 90 92 A Q - 0 0 29 39,-1.8 2,-0.5 -2,-0.3 90,-0.4 -0.521 33.5-139.8 -76.2 137.6 4.1 7.3 29.6 91 93 A C B -I 101 0B 4 10,-2.6 10,-2.3 -2,-0.3 -1,-0.0 -0.827 68.4 -26.2 -89.7 130.2 7.2 5.5 30.9 92 94 A G + 0 0 18 -2,-0.5 8,-0.2 8,-0.2 3,-0.1 -0.287 58.4 152.1 69.8-146.7 7.7 2.3 29.0 93 95 A G + 0 0 34 1,-0.4 2,-0.2 4,-0.2 -1,-0.1 0.455 47.6 112.3 90.8 2.8 4.9 0.4 27.3 94 96 A N S > S- 0 0 52 1,-0.1 3,-2.2 98,-0.0 -1,-0.4 -0.684 83.5 -77.2-102.5 162.3 7.1 -1.2 24.6 95 97 A V T 3 S+ 0 0 133 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.366 119.3 13.6 -60.6 127.9 8.0 -4.8 24.3 96 98 A G T 3 S+ 0 0 78 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.204 87.4 139.1 91.9 -13.7 10.7 -5.7 26.9 97 99 A D < - 0 0 67 -3,-2.2 -1,-0.3 1,-0.1 -4,-0.2 -0.481 35.4-165.8 -66.8 127.2 10.3 -2.5 28.9 98 100 A A S S+ 0 0 97 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.838 72.5 58.8 -81.6 -32.3 10.5 -3.4 32.6 99 101 A V + 0 0 23 2,-0.0 2,-0.5 -79,-0.0 -1,-0.2 -0.889 64.6 179.7-109.5 116.3 9.2 -0.1 34.1 100 102 A N + 0 0 75 -2,-0.6 -8,-0.2 -8,-0.2 -10,-0.0 -0.967 10.1 161.0-124.5 112.5 5.6 0.9 32.9 101 103 A I B -I 91 0B 5 -10,-2.3 -10,-2.6 -2,-0.5 -48,-0.2 -0.853 19.4-162.5-136.3 96.6 4.0 4.1 34.2 102 104 A P - 0 0 54 0, 0.0 3,-0.1 0, 0.0 27,-0.1 -0.228 33.3 -89.8 -69.3 166.6 1.1 5.4 32.1 103 105 A I S S- 0 0 1 25,-0.4 5,-0.1 1,-0.2 -15,-0.1 -0.259 76.4 -55.4 -64.1 166.4 -0.3 9.0 32.3 104 106 A P >> - 0 0 2 0, 0.0 4,-2.1 0, 0.0 3,-0.7 -0.150 45.2-135.0 -56.2 139.4 -3.1 9.3 34.9 105 107 A Q H 3> S+ 0 0 146 -48,-0.3 4,-2.2 1,-0.3 -47,-0.1 0.882 105.3 57.1 -59.5 -41.6 -6.0 6.9 34.5 106 108 A W H 3> S+ 0 0 20 -49,-0.4 4,-0.5 2,-0.2 -1,-0.3 0.795 106.6 50.4 -64.9 -26.5 -8.6 9.6 35.1 107 109 A V H X> S+ 0 0 0 -3,-0.7 3,-1.3 2,-0.2 4,-0.5 0.936 110.7 48.3 -70.1 -48.6 -7.0 11.6 32.1 108 110 A R H >< S+ 0 0 87 -4,-2.1 3,-1.5 1,-0.3 4,-0.3 0.832 98.7 69.2 -61.8 -30.0 -7.2 8.5 29.9 109 111 A D H >X S+ 0 0 92 -4,-2.2 3,-1.5 1,-0.3 4,-0.5 0.819 88.7 64.0 -59.9 -30.1 -10.9 8.0 31.0 110 112 A V H XX S+ 0 0 27 -3,-1.3 4,-1.8 -4,-0.5 3,-0.6 0.804 92.5 66.5 -59.8 -30.8 -11.7 11.1 29.0 111 113 A G H << S+ 0 0 11 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.623 82.6 73.7 -66.7 -14.9 -10.6 9.2 25.9 112 114 A T H <4 S+ 0 0 98 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 0.920 115.1 21.6 -66.7 -42.8 -13.5 6.7 26.2 113 115 A R H << S+ 0 0 223 -3,-0.6 -2,-0.2 -4,-0.5 -1,-0.2 0.701 137.9 36.7 -95.9 -16.7 -15.9 9.3 25.0 114 116 A D >< + 0 0 21 -4,-1.8 3,-1.5 -5,-0.2 -1,-0.2 -0.697 60.0 169.2-134.2 79.9 -13.3 11.5 23.2 115 117 A P G > + 0 0 44 0, 0.0 3,-1.2 0, 0.0 -4,-0.1 0.663 67.9 80.7 -68.8 -11.2 -10.6 9.3 21.6 116 118 A D G 3 + 0 0 25 1,-0.3 92,-0.4 90,-0.1 4,-0.1 0.395 64.5 87.4 -79.4 7.2 -9.2 12.3 19.8 117 119 A I G < S+ 0 0 0 -3,-1.5 15,-2.3 -9,-0.1 2,-0.4 0.588 84.4 71.7 -72.4 -9.5 -7.3 13.5 22.9 118 120 A F E < S-J 131 0C 13 -3,-1.2 13,-0.1 13,-0.2 10,-0.1 -0.851 98.9-100.5-108.6 141.8 -4.6 11.2 21.5 119 121 A Y E - 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0 0 0 -15,-2.3 3,-2.4 -2,-0.4 4,-0.2 -0.195 19.7-124.7 -49.8 140.8 -2.3 15.7 21.4 133 135 A L G > S+ 0 0 5 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.763 107.5 79.0 -57.0 -21.4 -1.1 19.3 21.2 134 136 A G G 3 S+ 0 0 15 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.719 93.8 46.1 -59.4 -21.4 -4.6 19.7 19.6 135 137 A V G X S+ 0 0 0 -3,-2.4 11,-1.6 -18,-0.2 3,-1.3 0.266 76.4 111.5-107.1 15.9 -6.1 19.7 23.1 136 138 A D T < S+ 0 0 1 -3,-1.8 11,-2.4 1,-0.3 12,-0.4 0.863 95.6 22.3 -49.6 -45.1 -3.6 22.1 24.6 137 139 A N T 3 S+ 0 0 105 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.094 97.4 109.3-115.7 21.9 -6.3 24.8 25.0 138 140 A Q < - 0 0 77 -3,-1.3 2,-2.3 6,-0.1 8,-0.4 -0.886 65.8-138.6-102.1 122.9 -9.5 22.5 25.0 139 141 A P + 0 0 80 0, 0.0 4,-0.5 0, 0.0 6,-0.3 -0.342 60.0 128.4 -82.4 65.3 -11.2 22.4 28.5 140 142 A L + 0 0 48 -2,-2.3 2,-0.9 -5,-0.2 5,-0.2 0.495 44.4 79.7 -97.2 -11.9 -11.8 18.6 28.3 141 143 A F B > S-K 144 0D 0 3,-2.5 3,-2.0 -3,-0.3 -1,-0.1 -0.760 126.6 -54.6-111.8 80.5 -10.4 17.3 31.5 142 144 A H T 3 S- 0 0 141 -2,-0.9 -1,-0.1 1,-0.3 -2,-0.1 0.897 118.1 -40.3 47.0 47.6 -13.0 18.0 34.3 143 145 A G T 3 S+ 0 0 58 -4,-0.5 2,-0.3 1,-0.3 -1,-0.3 0.214 121.0 103.4 94.0 -14.4 -12.9 21.7 33.2 144 146 A R B < -K 141 0D 21 -3,-2.0 -3,-2.5 -5,-0.1 -1,-0.3 -0.770 61.3-135.3-101.8 148.4 -9.1 22.0 32.6 145 147 A S > - 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