==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-JUN-06 2DQX . COMPND 2 MOLECULE: BETA-AMYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GLYCINE MAX; . AUTHOR K.ISHIKAWA . 491 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19207.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 324 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 39 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 2.2 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 . 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 . 35 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.2 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 1 1 0 1 1 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 0 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 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 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 5 A S 0 0 120 0, 0.0 2,-0.3 0, 0.0 402,-0.2 0.000 360.0 360.0 360.0 106.6 -4.2 65.9 13.9 2 6 A N > - 0 0 86 398,-0.1 3,-2.4 1,-0.1 400,-0.1 -0.954 360.0-111.0-168.4 148.6 -6.8 63.1 13.7 3 7 A M G > S+ 0 0 48 1,-0.3 3,-3.2 -2,-0.3 4,-0.2 0.770 105.3 82.0 -52.3 -29.2 -8.4 60.3 15.8 4 8 A L G > S+ 0 0 29 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.735 76.4 72.5 -50.9 -22.4 -6.7 57.9 13.4 5 9 A L G < S+ 0 0 50 -3,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.529 89.6 58.9 -73.0 -3.8 -3.6 58.4 15.6 6 10 A N G < S+ 0 0 2 -3,-3.2 2,-0.3 398,-0.2 -1,-0.3 0.328 79.3 128.1-101.4 3.1 -5.4 56.4 18.3 7 11 A Y < - 0 0 6 -3,-1.7 431,-0.2 -4,-0.2 430,-0.1 -0.454 41.2-167.1 -66.2 119.7 -5.6 53.4 15.9 8 12 A V - 0 0 3 429,-2.3 403,-0.2 -2,-0.3 431,-0.1 -0.949 20.5-126.4-113.1 117.7 -4.2 50.2 17.4 9 13 A P - 0 0 1 0, 0.0 403,-2.1 0, 0.0 2,-0.4 -0.318 19.0-150.5 -64.4 140.9 -3.6 47.3 14.8 10 14 A V E -a 412 0A 0 32,-0.2 34,-1.7 401,-0.2 35,-1.3 -0.957 12.0-173.3-118.6 129.4 -5.2 43.9 15.5 11 15 A Y E -ab 413 45A 21 401,-2.7 403,-4.0 -2,-0.4 2,-0.5 -0.847 13.3-142.9-119.1 153.8 -3.7 40.6 14.3 12 16 A V E -ab 414 46A 0 33,-1.8 35,-1.8 -2,-0.3 2,-0.2 -0.976 16.7-127.9-121.8 128.6 -5.2 37.1 14.5 13 17 A M E - b 0 47A 26 401,-2.5 404,-1.5 -2,-0.5 35,-0.2 -0.503 25.3-126.4 -71.3 139.1 -3.1 34.0 15.2 14 18 A L - 0 0 2 33,-2.6 402,-0.2 402,-0.2 35,-0.1 -0.510 33.5 -97.3 -81.6 153.0 -3.6 31.2 12.6 15 19 A P > - 0 0 40 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 -0.275 46.1 -95.0 -67.6 160.8 -4.5 27.8 14.0 16 20 A L T 3 S+ 0 0 52 1,-0.2 4,-0.1 2,-0.1 32,-0.0 -0.391 105.7 37.1 -71.7 154.5 -1.7 25.2 14.5 17 21 A G T 3 + 0 0 11 2,-0.3 9,-0.3 -3,-0.1 -1,-0.2 0.464 63.5 132.4 85.6 -0.9 -1.1 22.8 11.7 18 22 A V S < S+ 0 0 21 -3,-0.9 2,-0.5 1,-0.3 9,-0.5 0.923 91.1 29.6 -47.6 -42.9 -1.7 25.1 8.8 19 23 A V S S- 0 0 6 6,-0.2 -2,-0.3 7,-0.1 -1,-0.3 -0.984 102.4-142.7-115.7 116.8 1.5 23.6 7.6 20 24 A N > - 0 0 28 4,-2.3 3,-2.3 -2,-0.5 4,-0.2 -0.065 29.1 -87.7 -78.2-179.9 1.8 20.0 9.0 21 25 A V T 3 S+ 0 0 61 1,-0.3 -1,-0.1 2,-0.2 78,-0.0 0.745 126.7 57.3 -57.2 -27.2 4.7 17.9 10.3 22 26 A D T 3 S- 0 0 122 2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.267 119.8-109.6 -89.1 11.7 5.4 16.7 6.8 23 27 A N S < S+ 0 0 18 -3,-2.3 2,-0.4 1,-0.2 44,-0.3 0.883 72.3 141.1 62.5 41.8 5.8 20.3 5.7 24 28 A V - 0 0 73 -4,-0.2 -4,-2.3 43,-0.1 2,-1.7 -0.960 55.0-139.0-118.3 131.9 2.6 20.3 3.6 25 29 A F - 0 0 27 -2,-0.4 -6,-0.2 -6,-0.2 -7,-0.1 -0.673 32.8-177.7 -86.7 82.3 0.2 23.2 3.4 26 30 A E + 0 0 115 -2,-1.7 -1,-0.2 -8,-0.5 -7,-0.1 0.660 60.7 30.6 -60.3 -28.0 -2.8 20.9 3.6 27 31 A D > + 0 0 91 -9,-0.5 4,-2.0 1,-0.1 -1,-0.2 -0.462 53.5 152.5-141.3 73.9 -5.8 23.2 3.3 28 32 A P H > S+ 0 0 50 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.868 80.8 51.3 -62.8 -41.4 -5.4 26.4 1.1 29 33 A D H > S+ 0 0 129 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.920 110.7 47.1 -65.0 -47.0 -9.1 26.6 0.2 30 34 A G H > S+ 0 0 13 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.912 114.9 46.9 -62.5 -41.7 -10.3 26.3 3.8 31 35 A L H X S+ 0 0 6 -4,-2.0 4,-3.2 1,-0.2 5,-0.3 0.923 106.4 57.3 -67.3 -44.5 -7.8 29.0 5.0 32 36 A K H X S+ 0 0 107 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.919 106.1 50.9 -51.9 -48.3 -8.6 31.4 2.2 33 37 A E H X S+ 0 0 145 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.958 113.1 45.6 -53.0 -53.6 -12.3 31.4 3.2 34 38 A Q H X S+ 0 0 43 -4,-1.7 4,-1.8 1,-0.2 -2,-0.2 0.883 111.2 51.9 -59.0 -42.8 -11.3 32.1 6.8 35 39 A L H X S+ 0 0 0 -4,-3.2 4,-1.4 1,-0.2 -1,-0.2 0.895 108.6 51.6 -62.5 -39.7 -8.8 34.8 5.9 36 40 A L H X S+ 0 0 78 -4,-2.5 4,-1.6 -5,-0.3 -1,-0.2 0.825 106.5 53.6 -68.2 -29.8 -11.4 36.6 3.8 37 41 A Q H X S+ 0 0 68 -4,-1.6 4,-1.0 1,-0.2 -1,-0.2 0.892 106.1 53.5 -69.9 -36.2 -13.8 36.5 6.7 38 42 A L H <>S+ 0 0 0 -4,-1.8 5,-2.1 1,-0.2 -2,-0.2 0.836 106.0 54.1 -64.8 -31.0 -11.1 38.2 8.7 39 43 A R H ><5S+ 0 0 102 -4,-1.4 3,-1.7 1,-0.2 -1,-0.2 0.878 100.2 59.0 -70.1 -37.5 -10.9 40.9 6.0 40 44 A A H 3<5S+ 0 0 80 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.811 106.2 50.8 -60.4 -28.3 -14.7 41.5 6.4 41 45 A A T 3<5S- 0 0 11 -4,-1.0 -1,-0.3 -3,-0.2 -2,-0.2 0.455 116.1-116.7 -88.0 -4.0 -13.9 42.4 10.0 42 46 A G T < 5 + 0 0 14 -3,-1.7 402,-0.2 1,-0.2 -32,-0.2 0.674 49.9 172.8 77.0 15.9 -11.1 44.8 9.0 43 47 A V < - 0 0 1 -5,-2.1 -1,-0.2 1,-0.1 -32,-0.1 -0.319 27.5-144.9 -57.2 138.5 -8.4 42.7 10.7 44 48 A D - 0 0 6 -34,-1.7 37,-1.7 1,-0.2 2,-0.3 0.879 61.2 -35.8 -77.4 -39.6 -5.0 44.1 9.9 45 49 A G E -bc 11 81A 0 -35,-1.3 -33,-1.8 35,-0.2 2,-0.3 -0.914 52.5-110.6-164.3-171.1 -2.9 40.9 9.8 46 50 A V E -bc 12 82A 0 35,-1.9 37,-2.6 -35,-0.3 2,-0.4 -0.889 17.2-134.9-134.8 164.9 -2.2 37.4 11.0 47 51 A M E -bc 13 83A 2 -35,-1.8 -33,-2.6 -2,-0.3 2,-0.4 -0.970 20.6-176.5-124.4 138.5 0.5 35.7 13.0 48 52 A V E - c 0 84A 3 35,-2.3 37,-2.5 -2,-0.4 2,-0.6 -0.989 25.6-126.6-137.7 144.3 2.0 32.3 12.1 49 53 A D E - c 0 85A 22 -2,-0.4 2,-1.1 35,-0.2 37,-0.1 -0.808 15.6-153.1 -90.4 121.9 4.6 30.1 13.8 50 54 A V E - c 0 86A 0 35,-2.9 37,-1.3 -2,-0.6 2,-0.4 -0.805 25.2-142.7 -96.5 91.2 7.4 29.1 11.4 51 55 A R E >> - c 0 87A 18 -2,-1.1 4,-2.4 1,-0.1 3,-1.4 -0.422 18.4-159.3 -67.0 118.3 8.3 25.8 13.0 52 56 A W H 3> S+ 0 0 1 35,-2.6 4,-2.0 -2,-0.4 -1,-0.1 0.862 94.9 61.9 -59.1 -38.6 12.0 24.9 13.1 53 57 A G H 34 S+ 0 0 5 34,-0.4 -1,-0.3 36,-0.3 52,-0.2 0.690 110.6 39.5 -63.3 -19.5 10.9 21.2 13.5 54 58 A I H X4 S+ 0 0 4 -3,-1.4 3,-0.8 47,-0.1 4,-0.2 0.868 118.2 45.0 -93.7 -48.3 9.2 21.4 10.1 55 59 A I H 3< S+ 0 0 2 -4,-2.4 9,-0.8 1,-0.2 3,-0.3 0.914 120.9 31.6 -64.4 -52.9 11.8 23.4 8.2 56 60 A E T 3< S+ 0 0 0 -4,-2.0 -1,-0.2 7,-0.2 6,-0.2 -0.053 83.0 120.4-101.5 34.6 15.2 21.9 9.1 57 61 A L < + 0 0 76 -3,-0.8 49,-0.4 1,-0.2 -1,-0.2 0.914 63.4 60.5 -63.7 -47.7 13.9 18.4 9.6 58 62 A K S S- 0 0 165 4,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.904 119.6 -71.2 -48.9 -50.8 16.0 16.6 7.0 59 63 A G S > S- 0 0 4 3,-0.5 3,-2.0 -3,-0.0 -1,-0.2 -0.969 78.6 -20.3 173.7-176.0 19.3 17.6 8.7 60 64 A P T 3 S- 0 0 43 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.278 127.9 -7.2 -54.3 123.4 21.7 20.5 9.4 61 65 A K T 3 S+ 0 0 111 1,-0.2 2,-1.0 -5,-0.1 -5,-0.0 0.646 96.2 128.4 63.2 17.8 21.1 23.4 7.0 62 66 A Q < + 0 0 102 -3,-2.0 -3,-0.5 -6,-0.2 -4,-0.5 -0.750 37.9 175.1-104.0 83.0 18.7 21.3 4.9 63 67 A Y - 0 0 53 -2,-1.0 2,-0.4 -7,-0.1 -7,-0.2 -0.597 23.1-166.2 -91.9 149.0 15.8 23.8 4.8 64 68 A D + 0 0 49 -9,-0.8 4,-0.2 -2,-0.2 3,-0.1 -0.873 15.4 165.5-136.1 102.2 12.5 23.4 2.9 65 69 A W > + 0 0 12 -2,-0.4 4,-2.0 1,-0.1 5,-0.2 0.386 44.6 101.5 -98.1 2.4 10.6 26.7 2.7 66 70 A R H > S+ 0 0 170 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.922 79.2 50.0 -54.5 -57.0 8.0 25.9 -0.1 67 71 A A H > S+ 0 0 10 -44,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.919 114.5 46.1 -49.4 -49.2 4.9 25.2 2.0 68 72 A Y H > S+ 0 0 3 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.858 108.3 56.2 -64.4 -35.0 5.4 28.4 4.0 69 73 A R H X S+ 0 0 77 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.929 108.2 48.6 -62.8 -41.6 6.0 30.3 0.8 70 74 A S H X S+ 0 0 62 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.893 111.8 49.4 -63.5 -39.9 2.6 29.1 -0.5 71 75 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.959 111.8 47.6 -63.2 -51.5 1.0 30.2 2.8 72 76 A F H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 -2,-0.2 0.898 109.1 55.3 -55.7 -43.1 2.6 33.6 2.7 73 77 A Q H X S+ 0 0 68 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.909 108.8 47.2 -57.0 -46.1 1.5 34.0 -1.0 74 78 A L H X S+ 0 0 16 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.907 110.7 51.5 -63.5 -43.7 -2.1 33.3 0.0 75 79 A V H <>S+ 0 0 0 -4,-2.4 5,-1.7 1,-0.2 4,-0.2 0.950 110.9 48.4 -58.9 -49.0 -2.0 35.7 2.9 76 80 A Q H ><5S+ 0 0 74 -4,-2.8 3,-1.6 1,-0.2 -1,-0.2 0.910 109.6 52.9 -57.7 -43.1 -0.6 38.4 0.6 77 81 A E H 3<5S+ 0 0 130 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.869 104.7 55.1 -61.7 -36.9 -3.4 37.7 -1.9 78 82 A C T 3<5S- 0 0 10 -4,-2.1 -1,-0.3 -3,-0.2 -2,-0.2 0.414 119.0-111.7 -78.1 3.2 -6.1 38.1 0.7 79 83 A G T < 5S+ 0 0 30 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.804 73.1 126.2 73.7 31.8 -4.8 41.6 1.5 80 84 A L < - 0 0 5 -5,-1.7 -35,-0.2 -35,-0.0 -1,-0.2 -0.863 52.5-131.1-119.2 154.7 -3.4 40.9 5.0 81 85 A T E -c 45 0A 38 -37,-1.7 -35,-1.9 -2,-0.3 2,-0.4 -0.475 26.7-134.8 -93.6 173.3 0.1 41.6 6.6 82 86 A L E -cd 46 170A 0 87,-2.7 89,-2.8 -37,-0.2 90,-1.2 -0.989 13.7-153.8-140.6 142.5 1.9 38.9 8.6 83 87 A Q E -cd 47 172A 19 -37,-2.6 -35,-2.3 -2,-0.4 2,-0.5 -0.949 23.9-154.2-108.4 119.9 3.8 38.5 11.8 84 88 A A E -cd 48 173A 0 88,-3.3 90,-2.4 -2,-0.6 2,-0.5 -0.867 3.0-155.5-105.1 126.5 6.3 35.6 11.6 85 89 A I E -cd 49 174A 15 -37,-2.5 -35,-2.9 -2,-0.5 2,-1.5 -0.828 13.9-141.4 -97.6 128.7 7.5 33.7 14.7 86 90 A M E -cd 50 175A 0 88,-2.7 90,-1.8 -2,-0.5 2,-1.2 -0.741 27.7-164.0 -86.5 90.7 10.8 31.9 14.5 87 91 A S E +c 51 0A 1 -2,-1.5 -35,-2.6 -37,-1.3 -34,-0.4 -0.652 24.1 167.3 -86.9 94.2 9.6 28.9 16.5 88 92 A F + 0 0 0 -2,-1.2 43,-0.3 -37,-0.2 2,-0.3 -0.045 54.7 84.6 -92.8 31.7 12.6 26.9 17.7 89 93 A H S S- 0 0 13 41,-0.1 -36,-0.3 13,-0.1 41,-0.2 -0.869 82.8 -87.5-132.8 166.5 10.4 24.9 20.1 90 94 A Q - 0 0 49 39,-2.1 2,-0.4 -2,-0.3 90,-0.4 -0.293 30.4-145.8 -71.8 153.7 8.2 21.9 20.3 91 95 A C B -I 101 0B 10 10,-2.3 10,-1.7 89,-0.0 -1,-0.0 -0.958 59.9 -30.1-119.7 137.5 4.5 21.9 19.5 92 96 A G + 0 0 29 -2,-0.4 8,-0.2 8,-0.2 3,-0.1 -0.169 56.9 153.6 56.7-143.7 2.1 19.6 21.3 93 97 A G + 0 0 47 1,-0.4 2,-0.3 4,-0.1 -1,-0.1 0.331 45.9 109.9 100.0 -7.0 3.4 16.3 22.5 94 98 A N S > S- 0 0 57 1,-0.1 3,-2.9 0, 0.0 -1,-0.4 -0.775 85.0 -81.4-102.6 148.0 0.8 16.0 25.4 95 99 A V T 3 S+ 0 0 156 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 -0.155 120.1 20.3 -45.3 130.7 -2.1 13.5 25.4 96 100 A G T 3 S+ 0 0 71 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.202 88.1 134.2 92.0 -17.7 -4.9 14.9 23.3 97 101 A D < - 0 0 59 -3,-2.9 -1,-0.3 1,-0.2 -4,-0.1 -0.533 34.9-171.1 -68.3 125.4 -2.7 17.3 21.4 98 102 A I S S+ 0 0 158 -2,-0.3 2,-0.9 1,-0.2 -1,-0.2 0.857 72.8 57.0 -87.1 -38.9 -3.5 17.0 17.7 99 103 A V S S+ 0 0 31 -79,-0.0 2,-0.6 2,-0.0 -1,-0.2 -0.807 70.1 175.4 -97.9 100.9 -0.7 19.1 16.2 100 104 A N + 0 0 71 -2,-0.9 -8,-0.2 -8,-0.2 -79,-0.1 -0.908 9.3 158.5-114.0 114.8 2.5 17.5 17.3 101 105 A I B -I 91 0B 5 -10,-1.7 -10,-2.3 -2,-0.6 -48,-0.2 -0.867 17.1-167.5-136.4 100.4 5.8 18.8 16.1 102 106 A P - 0 0 51 0, 0.0 3,-0.2 0, 0.0 27,-0.1 -0.258 39.3 -84.1 -77.7 172.9 9.0 18.1 18.1 103 107 A I S S- 0 0 2 25,-0.4 5,-0.2 1,-0.2 -50,-0.1 -0.289 78.3 -52.1 -69.3 166.0 12.3 19.9 17.4 104 108 A P >> - 0 0 0 0, 0.0 4,-1.9 0, 0.0 3,-1.6 -0.062 47.6-133.1 -43.6 130.1 14.4 18.3 14.6 105 109 A Q H 3> S+ 0 0 87 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.804 105.2 60.6 -56.0 -32.2 15.0 14.6 15.0 106 110 A W H 3> S+ 0 0 19 -49,-0.4 4,-0.9 2,-0.2 -1,-0.3 0.745 106.0 47.5 -69.7 -22.6 18.7 15.0 14.3 107 111 A V H <> S+ 0 0 0 -3,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.874 111.3 50.1 -81.2 -42.1 19.0 17.3 17.3 108 112 A L H X S+ 0 0 23 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.853 104.9 59.0 -63.1 -33.9 17.1 14.8 19.4 109 113 A D H X S+ 0 0 76 -4,-2.4 4,-0.7 1,-0.2 3,-0.3 0.901 106.4 47.3 -60.5 -41.6 19.5 12.1 18.2 110 114 A I H >X S+ 0 0 22 -4,-0.9 4,-1.6 1,-0.2 3,-0.9 0.876 106.8 58.6 -66.8 -35.5 22.3 14.2 19.7 111 115 A G H 3< S+ 0 0 1 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.802 95.4 63.1 -63.4 -30.0 20.2 14.6 22.8 112 116 A E H 3< S+ 0 0 126 -4,-1.5 3,-0.3 -3,-0.3 -1,-0.3 0.809 111.7 37.2 -64.5 -29.5 20.1 10.8 23.2 113 117 A S H << S+ 0 0 102 -3,-0.9 2,-0.3 -4,-0.7 -2,-0.2 0.682 129.0 33.3 -94.9 -21.6 23.9 10.8 23.6 114 118 A N >< + 0 0 32 -4,-1.6 3,-1.1 -5,-0.1 -1,-0.3 -0.772 63.7 179.4-137.0 88.5 24.0 14.1 25.6 115 119 A H G > S+ 0 0 96 -2,-0.3 3,-1.3 1,-0.3 -1,-0.1 0.673 71.6 78.2 -63.1 -19.8 20.9 14.4 27.8 116 120 A D G 3 + 0 0 31 1,-0.3 92,-0.4 90,-0.1 -1,-0.3 0.289 69.8 82.0 -76.7 12.2 22.2 17.7 29.2 117 121 A I G < S+ 0 0 0 -3,-1.1 15,-2.1 -6,-0.2 2,-0.3 0.532 86.0 73.3 -90.2 -5.5 21.1 19.7 26.1 118 122 A F E < S-J 131 0C 1 -3,-1.3 10,-0.1 13,-0.2 13,-0.1 -0.782 98.0 -96.9-107.8 149.5 17.6 19.8 27.6 119 123 A Y E -J 127 0C 2 8,-0.7 8,-2.7 11,-0.6 2,-0.4 -0.389 47.7-159.1 -60.2 140.6 16.3 21.8 30.5 120 124 A T E -J 126 0C 3 83,-0.5 85,-2.1 6,-0.2 86,-0.3 -0.986 10.4-145.3-132.4 138.4 16.4 19.6 33.6 121 125 A N > - 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