==== 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 04-JUN-10 2XGI . 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) . 19199.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 318 65.3 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 . 28 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 13.8 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 0 153 0, 0.0 401,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 126.7 47.1 29.6 31.7 2 4 A N - 0 0 100 399,-2.4 3,-0.4 398,-0.1 398,-0.0 -0.783 360.0-180.0-161.4 104.5 43.6 29.0 33.3 3 5 A V > + 0 0 27 -2,-0.2 3,-2.2 1,-0.2 4,-0.3 0.332 49.3 112.3 -94.7 7.1 41.5 26.3 31.7 4 6 A K G > + 0 0 124 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.818 68.8 62.9 -49.9 -40.0 38.5 26.7 34.1 5 7 A G G 3 S+ 0 0 30 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.601 94.4 65.0 -67.4 -8.6 36.2 28.0 31.3 6 8 A N G < S+ 0 0 0 -3,-2.2 -1,-0.3 398,-0.2 433,-0.2 0.578 72.6 119.5 -81.8 -16.4 36.5 24.7 29.5 7 9 A Y < - 0 0 6 -3,-1.8 2,-0.5 -4,-0.3 431,-0.2 -0.322 45.9-164.0 -58.9 129.4 34.8 22.7 32.3 8 10 A V - 0 0 0 429,-2.2 403,-0.1 426,-0.2 402,-0.1 -0.981 20.0-124.2-115.7 123.6 31.6 20.9 31.0 9 11 A Q E -a 411 0A 7 401,-0.5 403,-1.9 -2,-0.5 2,-0.5 -0.329 19.6-150.0 -65.3 145.1 29.2 19.6 33.7 10 12 A V E -a 412 0A 0 401,-0.2 34,-2.1 32,-0.2 35,-1.2 -0.988 14.8-178.7-121.3 122.2 28.3 15.9 33.7 11 13 A Y E -ab 413 45A 8 401,-3.0 403,-2.9 -2,-0.5 2,-0.4 -0.824 15.5-143.5-110.8 157.1 25.0 14.7 35.0 12 14 A V E -ab 414 46A 0 33,-1.6 35,-1.9 -2,-0.3 2,-0.2 -0.990 16.4-125.1-125.1 128.7 23.8 11.1 35.1 13 15 A M E - b 0 47A 13 401,-2.9 404,-3.2 -2,-0.4 403,-0.4 -0.505 27.2-131.1 -65.6 135.6 20.2 10.0 34.5 14 16 A L - 0 0 2 33,-3.0 35,-0.1 -2,-0.2 -1,-0.1 -0.319 39.2 -75.2 -75.9 165.6 18.7 8.0 37.3 15 17 A P > - 0 0 29 0, 0.0 3,-1.6 0, 0.0 34,-0.2 -0.225 41.5-115.1 -57.2 152.0 16.9 4.7 36.7 16 18 A L T 3 S+ 0 0 53 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.806 117.6 46.4 -62.0 -28.7 13.4 4.9 35.2 17 19 A D T 3 + 0 0 46 1,-0.2 -1,-0.3 10,-0.0 4,-0.1 -0.169 64.9 130.4-106.6 37.7 12.0 3.4 38.4 18 20 A A S < S+ 0 0 9 -3,-1.6 9,-0.4 1,-0.1 2,-0.4 0.882 87.5 37.2 -52.8 -37.6 14.0 5.6 40.8 19 21 A V S S- 0 0 2 -3,-0.3 6,-0.2 -4,-0.2 -1,-0.1 -0.954 110.1-111.2-109.5 135.4 10.4 6.0 42.2 20 22 A S > - 0 0 15 4,-2.9 3,-2.3 -2,-0.4 4,-0.1 -0.158 24.0-106.8 -66.5 161.1 8.4 2.8 42.0 21 23 A V T 3 S+ 0 0 73 1,-0.3 -1,-0.1 2,-0.1 -4,-0.0 0.647 123.5 59.6 -60.8 -10.9 5.4 2.3 39.7 22 24 A N T 3 S- 0 0 115 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.214 120.8-108.9 -97.2 7.0 3.4 2.6 42.9 23 25 A N S < S+ 0 0 11 -3,-2.3 44,-0.4 1,-0.2 2,-0.4 0.890 78.8 127.1 59.0 45.5 4.7 6.1 43.6 24 26 A R - 0 0 66 -4,-0.1 -4,-2.9 43,-0.1 2,-1.0 -0.970 63.0-130.0-128.0 144.2 6.9 4.9 46.5 25 27 A F + 0 0 38 -2,-0.4 3,-0.2 -6,-0.2 -6,-0.1 -0.797 48.6 146.6 -93.0 101.1 10.6 5.5 47.1 26 28 A E + 0 0 126 -2,-1.0 -1,-0.2 -8,-0.2 3,-0.1 0.346 54.8 61.6-123.9 8.8 11.7 2.0 47.8 27 29 A K > + 0 0 91 -9,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.004 61.8 127.2-127.6 33.8 15.3 1.7 46.4 28 30 A G H > S+ 0 0 11 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.829 71.9 47.9 -56.7 -42.2 16.9 4.4 48.6 29 31 A D H > S+ 0 0 119 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.929 113.4 47.8 -72.4 -39.3 19.8 2.3 50.0 30 32 A E H > S+ 0 0 81 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.936 114.3 47.5 -61.8 -46.5 20.7 0.9 46.6 31 33 A L H X S+ 0 0 8 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.927 108.2 54.3 -64.4 -42.5 20.6 4.4 45.1 32 34 A R H X S+ 0 0 95 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.918 109.4 48.7 -56.0 -43.6 22.7 5.9 47.9 33 35 A A H X S+ 0 0 41 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.911 112.5 48.0 -65.2 -40.3 25.4 3.3 47.2 34 36 A Q H X S+ 0 0 10 -4,-2.2 4,-1.7 1,-0.2 3,-0.3 0.904 108.7 53.8 -64.7 -41.7 25.3 4.1 43.5 35 37 A L H X S+ 0 0 2 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.845 100.0 61.5 -64.4 -33.6 25.5 7.8 44.2 36 38 A R H X S+ 0 0 145 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.908 104.8 49.2 -55.0 -42.9 28.6 7.3 46.3 37 39 A K H X S+ 0 0 64 -4,-1.2 4,-1.3 -3,-0.3 -2,-0.2 0.884 110.3 50.2 -64.3 -39.8 30.2 5.9 43.1 38 40 A L H <>S+ 0 0 0 -4,-1.7 5,-2.2 2,-0.2 4,-0.4 0.915 111.7 47.8 -66.0 -39.3 29.1 8.9 41.1 39 41 A V H ><5S+ 0 0 71 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.916 107.6 54.9 -68.1 -39.3 30.5 11.3 43.7 40 42 A E H 3<5S+ 0 0 118 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.838 108.7 51.3 -57.7 -32.2 33.8 9.3 43.8 41 43 A A T 3<5S- 0 0 1 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.539 118.3-113.4 -84.1 -8.0 33.8 10.0 40.0 42 44 A G T < 5 + 0 0 16 -3,-1.4 -3,-0.2 -4,-0.4 -32,-0.2 0.612 50.6 173.6 87.7 16.0 33.3 13.8 40.4 43 45 A V < - 0 0 0 -5,-2.2 -1,-0.2 1,-0.1 -32,-0.2 -0.226 29.0-145.2 -61.4 140.7 29.8 13.9 38.8 44 46 A D - 0 0 0 -34,-2.1 37,-2.0 1,-0.2 2,-0.3 0.855 63.5 -47.2 -76.0 -35.5 28.0 17.3 39.0 45 47 A G E -bc 11 81A 0 -35,-1.2 -33,-1.6 35,-0.2 2,-0.3 -0.968 52.0 -97.8-175.8-173.7 24.5 16.0 39.4 46 48 A V E -bc 12 82A 0 35,-2.5 37,-2.4 -2,-0.3 2,-0.4 -0.839 19.0-141.7-127.4 162.6 21.7 13.6 38.4 47 49 A M E -bc 13 83A 2 -35,-1.9 -33,-3.0 -2,-0.3 2,-0.4 -0.963 21.5-177.9-122.9 142.8 18.6 13.9 36.2 48 50 A V E - c 0 84A 6 35,-2.2 37,-2.9 -2,-0.4 2,-0.3 -1.000 28.9-118.1-145.8 143.5 15.3 12.2 36.9 49 51 A D E - c 0 85A 16 -2,-0.4 2,-0.8 -34,-0.2 37,-0.1 -0.645 17.9-155.4 -69.6 129.8 11.9 11.8 35.4 50 52 A V E - c 0 86A 0 35,-2.4 37,-1.6 -2,-0.3 2,-0.4 -0.886 26.6-141.8-108.3 92.9 9.1 13.3 37.6 51 53 A W E >> - c 0 87A 5 -2,-0.8 4,-2.5 1,-0.2 3,-1.1 -0.422 17.1-157.8 -75.3 120.7 6.3 11.1 36.3 52 54 A W H 3> S+ 0 0 0 35,-2.6 4,-2.5 -2,-0.4 -1,-0.2 0.908 95.5 56.9 -55.8 -43.1 2.9 12.8 35.8 53 55 A G H 34 S+ 0 0 15 34,-0.4 -1,-0.3 36,-0.3 52,-0.2 0.738 110.9 43.5 -65.6 -25.1 1.2 9.3 36.0 54 56 A L H X4 S+ 0 0 15 -3,-1.1 3,-0.8 47,-0.1 -2,-0.2 0.918 119.8 38.1 -80.3 -50.7 2.8 8.7 39.5 55 57 A V H 3< S+ 0 0 1 -4,-2.5 9,-2.1 1,-0.2 3,-0.3 0.889 127.7 30.8 -76.1 -42.2 2.2 12.1 41.1 56 58 A E T 3< S+ 0 0 0 -4,-2.5 -1,-0.2 -5,-0.3 6,-0.2 -0.070 84.7 117.7-106.1 33.5 -1.3 13.0 39.7 57 59 A G < + 0 0 31 -3,-0.8 49,-0.4 1,-0.2 48,-0.3 0.813 65.0 59.0 -68.5 -29.2 -2.5 9.5 39.5 58 60 A K S S- 0 0 190 4,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.900 117.8 -63.4 -69.8 -44.3 -5.5 9.7 42.0 59 61 A G S > S- 0 0 11 3,-0.1 3,-2.2 -3,-0.1 -1,-0.3 -0.950 81.4 -26.7 170.7 175.0 -7.5 12.4 40.4 60 62 A P T 3 S- 0 0 62 0, 0.0 -3,-0.0 0, 0.0 82,-0.0 -0.246 126.8 -8.3 -56.6 125.9 -7.3 16.1 39.4 61 63 A K T 3 S+ 0 0 123 1,-0.2 2,-1.3 -5,-0.1 -5,-0.0 0.516 92.2 130.5 64.1 14.4 -5.0 18.1 41.6 62 64 A A < - 0 0 36 -3,-2.2 -4,-0.5 -6,-0.2 -1,-0.2 -0.372 39.6-179.1 -90.0 58.7 -4.5 15.1 43.9 63 65 A Y - 0 0 46 -2,-1.3 2,-0.6 -7,-0.1 -7,-0.2 -0.378 17.4-165.3 -70.6 132.1 -0.7 15.5 43.8 64 66 A D + 0 0 74 -9,-2.1 3,-0.3 -2,-0.2 4,-0.2 -0.888 17.9 164.6-120.0 95.8 1.3 13.0 45.9 65 67 A W > + 0 0 12 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.360 41.6 108.6 -91.3 3.4 4.9 14.3 46.2 66 68 A S H > S+ 0 0 49 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.870 80.2 41.5 -51.8 -53.5 5.9 12.0 49.0 67 69 A A H > S+ 0 0 0 -44,-0.4 4,-2.4 -3,-0.3 -1,-0.2 0.908 114.3 51.2 -65.7 -43.7 8.3 9.8 47.1 68 70 A Y H > S+ 0 0 1 -4,-0.2 4,-2.8 1,-0.2 5,-0.2 0.891 107.5 53.0 -63.2 -38.1 9.9 12.5 45.1 69 71 A K H X S+ 0 0 74 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.904 109.3 50.1 -63.0 -36.8 10.6 14.6 48.2 70 72 A Q H X S+ 0 0 99 -4,-1.6 4,-1.8 -5,-0.2 -2,-0.2 0.928 112.8 46.7 -64.2 -43.9 12.3 11.5 49.7 71 73 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.924 111.8 49.5 -62.8 -45.5 14.4 11.1 46.5 72 74 A F H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.884 108.6 53.7 -66.9 -36.6 15.3 14.7 46.3 73 75 A E H X S+ 0 0 89 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.896 108.2 50.5 -59.6 -42.9 16.4 14.7 50.0 74 76 A L H X S+ 0 0 14 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.932 110.9 48.2 -60.6 -45.3 18.7 11.8 49.2 75 77 A V H ><>S+ 0 0 0 -4,-2.3 5,-1.8 1,-0.2 3,-0.8 0.938 111.8 49.9 -63.3 -41.9 20.2 13.6 46.2 76 78 A Q H ><5S+ 0 0 75 -4,-2.7 3,-1.8 1,-0.3 -1,-0.2 0.916 107.6 53.4 -61.5 -43.9 20.8 16.7 48.3 77 79 A K H 3<5S+ 0 0 150 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.634 104.5 57.3 -69.4 -14.3 22.4 14.7 51.1 78 80 A A T <<5S- 0 0 33 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.438 114.5-117.8 -87.8 -4.5 24.8 13.3 48.5 79 81 A G T < 5 + 0 0 47 -3,-1.8 2,-0.3 -4,-0.3 -3,-0.2 0.674 70.0 135.4 76.7 17.6 26.0 16.8 47.5 80 82 A L < - 0 0 6 -5,-1.8 -1,-0.3 1,-0.0 -35,-0.2 -0.735 52.3-127.7 -99.4 147.1 24.6 16.4 44.0 81 83 A K E -c 45 0A 21 -37,-2.0 -35,-2.5 -2,-0.3 2,-0.4 -0.368 25.7-135.3 -83.3 170.8 22.6 18.8 41.9 82 84 A L E -cd 46 170A 0 87,-2.7 89,-2.4 -37,-0.2 90,-1.0 -0.996 15.3-162.4-139.8 127.6 19.4 17.8 40.2 83 85 A Q E -cd 47 172A 13 -37,-2.4 -35,-2.2 -2,-0.4 2,-0.5 -0.973 22.1-155.4-105.2 122.1 17.8 18.2 36.8 84 86 A A E -cd 48 173A 0 88,-2.5 90,-2.5 -2,-0.5 2,-0.5 -0.904 2.9-152.1-106.3 122.3 14.0 17.5 37.0 85 87 A I E -cd 49 174A 24 -37,-2.9 -35,-2.4 -2,-0.5 2,-1.3 -0.821 14.0-139.7 -91.1 125.6 12.1 16.4 33.9 86 88 A M E -cd 50 175A 0 88,-3.0 90,-1.5 -2,-0.5 2,-1.4 -0.755 28.4-160.3 -79.2 92.3 8.4 17.3 34.0 87 89 A S E +c 51 0A 0 -37,-1.6 -35,-2.6 -2,-1.3 -34,-0.4 -0.653 26.9 165.4 -91.8 86.5 7.5 13.9 32.5 88 90 A F + 0 0 0 -2,-1.4 43,-0.4 -37,-0.2 2,-0.3 -0.046 55.7 78.6 -88.2 31.1 4.0 14.4 31.0 89 91 A H S S- 0 0 8 41,-0.1 -36,-0.3 13,-0.1 2,-0.3 -0.846 87.5 -87.1-137.3 164.6 4.4 11.1 29.1 90 92 A Q - 0 0 22 39,-2.1 2,-0.5 -2,-0.3 90,-0.5 -0.578 34.6-136.9 -75.7 134.8 4.2 7.3 29.5 91 93 A C B -I 101 0B 5 10,-2.8 10,-2.0 -2,-0.3 2,-0.2 -0.795 69.4 -24.6 -86.0 133.6 7.3 5.5 30.6 92 94 A G + 0 0 20 -2,-0.5 8,-0.2 8,-0.2 3,-0.1 -0.442 60.9 154.6 71.3-137.9 7.8 2.3 28.7 93 95 A G + 0 0 27 1,-0.3 2,-0.2 -2,-0.2 -1,-0.1 0.414 47.8 107.5 88.1 -0.7 4.8 0.7 27.1 94 96 A N S > S- 0 0 43 1,-0.1 3,-1.9 98,-0.0 -1,-0.3 -0.653 84.4 -76.3-106.9 165.1 6.9 -1.1 24.4 95 97 A V T 3 S+ 0 0 128 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.407 118.8 15.2 -62.5 128.4 7.8 -4.7 24.0 96 98 A G T 3 S+ 0 0 76 1,-0.3 -1,-0.3 -2,-0.1 2,-0.2 0.135 87.4 141.3 97.2 -18.6 10.6 -5.7 26.4 97 99 A D < - 0 0 63 -3,-1.9 -1,-0.3 1,-0.1 -4,-0.2 -0.385 34.7-165.8 -66.5 123.8 10.2 -2.6 28.6 98 100 A A S S+ 0 0 96 -2,-0.2 2,-0.6 1,-0.1 -1,-0.1 0.854 74.8 53.6 -74.8 -32.1 10.7 -3.3 32.3 99 101 A V + 0 0 20 2,-0.0 2,-0.5 -79,-0.0 -1,-0.1 -0.906 65.3 178.0-115.9 116.7 9.3 -0.0 33.8 100 102 A N + 0 0 71 -2,-0.6 -8,-0.2 -8,-0.2 -10,-0.0 -0.975 8.4 162.8-128.2 114.9 5.8 0.9 32.6 101 103 A I B -I 91 0B 4 -10,-2.0 -10,-2.8 -2,-0.5 -48,-0.2 -0.880 19.5-160.4-138.0 99.3 4.2 4.1 33.9 102 104 A P - 0 0 54 0, 0.0 3,-0.1 0, 0.0 27,-0.1 -0.251 31.9 -91.4 -71.2 169.0 1.2 5.4 32.0 103 105 A I S S- 0 0 1 25,-0.4 5,-0.1 1,-0.2 -15,-0.1 -0.230 76.1 -54.2 -67.9 167.6 -0.2 8.9 32.1 104 106 A P >> - 0 0 1 0, 0.0 4,-2.2 0, 0.0 3,-0.8 -0.174 45.3-134.8 -57.3 139.2 -3.0 9.3 34.8 105 107 A Q H 3> S+ 0 0 147 -48,-0.3 4,-2.4 1,-0.3 5,-0.1 0.880 105.6 56.7 -57.8 -41.5 -5.8 6.9 34.4 106 108 A W H 3> S+ 0 0 20 -49,-0.4 4,-0.6 2,-0.2 -1,-0.3 0.792 107.0 50.6 -65.4 -27.1 -8.4 9.6 35.0 107 109 A V H X> S+ 0 0 0 -3,-0.8 3,-1.2 2,-0.2 4,-0.6 0.942 110.4 48.8 -69.4 -47.7 -6.9 11.5 32.0 108 110 A R H >< S+ 0 0 91 -4,-2.2 3,-1.4 1,-0.3 4,-0.4 0.856 99.8 67.4 -62.8 -30.6 -7.1 8.4 29.8 109 111 A D H >X S+ 0 0 92 -4,-2.4 3,-1.4 1,-0.3 4,-0.6 0.826 90.6 62.1 -59.1 -32.5 -10.7 7.9 30.9 110 112 A V H XX S+ 0 0 27 -3,-1.2 4,-1.9 -4,-0.6 3,-0.6 0.830 93.5 66.7 -59.0 -31.5 -11.6 11.1 29.0 111 113 A G H << S+ 0 0 10 -3,-1.4 -1,-0.2 -4,-0.6 -2,-0.2 0.670 84.2 71.7 -66.3 -16.3 -10.4 9.1 25.9 112 114 A T H <4 S+ 0 0 105 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.920 114.8 23.4 -68.0 -43.8 -13.3 6.7 26.1 113 115 A R H << S+ 0 0 215 -3,-0.6 -2,-0.2 -4,-0.6 -1,-0.2 0.707 138.2 35.3 -91.0 -20.1 -15.8 9.3 25.0 114 116 A D >< + 0 0 20 -4,-1.9 3,-1.5 -5,-0.2 -1,-0.2 -0.690 60.1 169.1-135.1 81.0 -13.1 11.4 23.2 115 117 A P G > + 0 0 44 0, 0.0 3,-1.2 0, 0.0 -4,-0.1 0.633 68.1 80.7 -69.9 -10.3 -10.4 9.2 21.6 116 118 A D G 3 + 0 0 24 1,-0.3 92,-0.4 90,-0.1 4,-0.1 0.374 64.9 87.4 -79.8 6.3 -9.1 12.3 19.7 117 119 A I G < S+ 0 0 0 -3,-1.5 15,-2.3 -9,-0.1 2,-0.4 0.571 84.8 71.3 -72.5 -9.4 -7.2 13.4 22.8 118 120 A F E < S-J 131 0C 11 -3,-1.2 13,-0.2 13,-0.2 10,-0.1 -0.846 98.7 -99.8-110.5 143.1 -4.4 11.1 21.5 119 121 A Y E - 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