==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-MAR-12 4E56 . COMPND 2 MOLECULE: CEPHALOSPORIN ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP.; . AUTHOR J.YIN,Z.ZHANG,G.WU,X.HUANG . 1328 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48562.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 835 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 239 18.0 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 . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 74 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 322 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 0.8 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 6 0 2 4 4 2 4 2 2 0 2 0 0 0 2 2 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 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 0 0 0 PARALLEL BRIDGES PER LADDER . 10 7 12 7 5 6 2 0 0 2 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 5 2 0 2 0 0 0 1 0 0 1 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 9 A Q 0 0 206 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -80.4 40.1 19.7 -85.7 2 10 A A - 0 0 64 1,-0.1 3,-0.1 608,-0.0 608,-0.0 -0.486 360.0 -99.0 -77.2 155.9 40.6 19.2 -81.9 3 11 A P - 0 0 63 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.240 52.3 -78.1 -69.0 167.4 38.9 21.7 -79.6 4 12 A I - 0 0 60 1,-0.1 203,-0.1 203,-0.1 0, 0.0 -0.268 65.9 -77.0 -61.7 152.5 41.0 24.5 -78.1 5 13 A A - 0 0 95 1,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.238 49.7-116.6 -51.9 133.1 43.2 23.6 -75.1 6 14 A A - 0 0 62 -3,-0.1 2,-0.2 180,-0.1 -1,-0.1 -0.556 30.6-114.8 -71.3 137.2 41.2 23.2 -71.8 7 15 A Y - 0 0 83 -2,-0.2 178,-0.1 178,-0.1 -1,-0.1 -0.553 21.2-146.9 -74.6 138.1 42.2 25.8 -69.2 8 16 A K - 0 0 125 -2,-0.2 19,-0.1 179,-0.1 -1,-0.0 -0.855 12.5-143.3-110.6 96.0 43.8 24.3 -66.0 9 17 A P - 0 0 9 0, 0.0 3,-0.1 0, 0.0 17,-0.0 -0.304 16.0-173.9 -57.6 135.2 42.9 26.4 -62.9 10 18 A R + 0 0 219 1,-0.2 2,-0.3 176,-0.0 17,-0.1 0.450 69.6 24.3-110.3 -6.9 45.8 26.6 -60.5 11 19 A S S S- 0 0 63 2,-0.1 2,-0.6 15,-0.0 -1,-0.2 -0.977 84.8-101.2-150.0 161.9 43.9 28.4 -57.7 12 20 A N + 0 0 21 651,-0.3 651,-2.0 -2,-0.3 2,-0.3 -0.777 58.4 140.2 -88.4 117.7 40.3 28.8 -56.5 13 21 A E E -AB 25 662A 27 12,-2.0 12,-3.1 -2,-0.6 2,-0.5 -0.994 44.3-138.9-155.6 147.4 38.8 32.1 -57.7 14 22 A I E -AB 24 661A 0 647,-2.4 647,-2.8 -2,-0.3 2,-0.6 -0.960 16.0-162.7-105.2 126.7 35.6 33.8 -59.0 15 23 A L E -AB 23 660A 0 8,-2.8 8,-1.9 -2,-0.5 2,-0.4 -0.949 11.3-159.4-107.5 113.3 36.1 36.4 -61.7 16 24 A W E -AB 22 659A 4 643,-3.1 642,-3.3 -2,-0.6 643,-1.5 -0.756 4.1-146.2 -92.4 136.5 33.0 38.5 -62.0 17 25 A D > - 0 0 16 4,-2.1 3,-1.6 -2,-0.4 640,-0.1 -0.304 38.1 -86.8 -88.5-178.0 32.3 40.5 -65.2 18 26 A G T 3 S+ 0 0 40 638,-0.5 639,-0.1 1,-0.3 -1,-0.0 0.561 126.4 53.1 -68.2 -10.5 30.6 43.9 -65.4 19 27 A Y T 3 S- 0 0 62 2,-0.1 603,-0.5 602,-0.0 -1,-0.3 0.337 121.1-101.9-104.9 5.0 27.1 42.2 -65.6 20 28 A G S < S+ 0 0 4 -3,-1.6 -2,-0.1 1,-0.3 160,-0.1 0.736 70.6 149.2 79.5 23.5 27.5 40.2 -62.4 21 29 A V - 0 0 0 160,-0.1 -4,-2.1 158,-0.0 2,-0.4 -0.826 39.7-140.2 -87.6 121.6 28.2 36.9 -64.2 22 30 A P E -A 16 0A 0 0, 0.0 160,-1.8 0, 0.0 2,-0.7 -0.696 10.9-159.8 -85.3 131.7 30.6 34.8 -62.1 23 31 A H E -Ac 15 182A 3 -8,-1.9 -8,-2.8 -2,-0.4 2,-0.6 -0.940 17.8-159.6-107.2 105.8 33.4 32.8 -63.7 24 32 A I E -Ac 14 183A 0 158,-3.6 160,-2.8 -2,-0.7 2,-0.5 -0.796 8.3-169.9 -96.4 116.9 34.2 30.1 -61.1 25 33 A Y E +Ac 13 184A 2 -12,-3.1 -12,-2.0 -2,-0.6 2,-0.3 -0.929 9.9 176.5-109.0 123.4 37.6 28.5 -61.4 26 34 A G - 0 0 0 158,-3.0 -14,-0.1 -2,-0.5 6,-0.0 -0.961 36.0-139.1-128.8 145.9 38.3 25.4 -59.2 27 35 A V S S+ 0 0 56 -2,-0.3 2,-0.3 158,-0.2 158,-0.1 0.592 93.3 4.6 -78.0 -11.8 41.3 23.1 -58.9 28 36 A D S > S- 0 0 72 156,-0.1 4,-1.6 1,-0.1 156,-0.1 -0.917 91.4 -86.4-155.8 178.7 38.8 20.2 -58.6 29 37 A A H > S+ 0 0 27 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.927 121.4 49.5 -62.8 -50.1 35.1 19.5 -58.8 30 38 A P H > S+ 0 0 32 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.878 108.9 55.0 -60.7 -35.3 34.2 20.2 -55.1 31 39 A S H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.902 109.6 46.4 -59.2 -43.0 36.1 23.5 -55.3 32 40 A A H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.902 111.2 51.0 -68.8 -41.2 34.0 24.6 -58.3 33 41 A F H X S+ 0 0 2 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.859 110.4 51.0 -63.1 -35.3 30.7 23.6 -56.7 34 42 A Y H X S+ 0 0 27 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.930 110.4 47.5 -65.2 -48.2 31.7 25.6 -53.6 35 43 A G H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.858 111.2 52.5 -60.6 -37.7 32.5 28.7 -55.7 36 44 A Y H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.876 109.3 48.9 -66.1 -40.4 29.2 28.2 -57.5 37 45 A G H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.918 111.8 49.4 -64.0 -46.5 27.3 28.0 -54.1 38 46 A W H X S+ 0 0 28 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.905 112.2 48.3 -54.7 -47.9 29.1 31.2 -53.0 39 47 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.913 110.3 49.8 -65.9 -45.0 28.2 33.0 -56.2 40 48 A Q H X S+ 0 0 0 -4,-2.4 4,-3.1 1,-0.2 -1,-0.2 0.898 110.8 51.6 -60.6 -39.4 24.5 32.0 -56.1 41 49 A A H X S+ 0 0 4 -4,-2.1 4,-1.6 3,-0.2 -2,-0.2 0.900 110.4 48.6 -63.2 -41.5 24.4 33.2 -52.5 42 50 A R H < S+ 0 0 79 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.932 122.1 33.4 -62.6 -44.7 25.9 36.5 -53.5 43 51 A S H < S+ 0 0 5 -4,-2.5 581,-1.7 1,-0.1 582,-0.9 0.776 142.3 6.7 -85.4 -30.3 23.5 37.0 -56.4 44 52 A H H X S+ 0 0 3 -4,-3.1 4,-2.1 -5,-0.2 5,-0.2 0.091 79.9 134.9-144.6 24.1 20.3 35.4 -55.0 45 53 A G H X S+ 0 0 2 -4,-1.6 4,-2.7 1,-0.2 5,-0.2 0.841 70.3 52.2 -49.0 -51.1 20.9 34.4 -51.4 46 54 A D H > S+ 0 0 18 69,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.939 114.4 40.6 -55.3 -53.9 17.7 35.6 -49.9 47 55 A N H > S+ 0 0 47 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.829 114.0 53.9 -69.1 -32.5 15.4 33.8 -52.3 48 56 A I H X S+ 0 0 2 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.937 110.2 46.3 -64.6 -47.7 17.5 30.7 -52.3 49 57 A L H X S+ 0 0 2 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.908 112.1 52.2 -61.8 -41.4 17.4 30.4 -48.5 50 58 A R H X S+ 0 0 51 -4,-2.2 4,-1.9 -5,-0.2 -2,-0.2 0.935 112.1 45.2 -56.9 -49.1 13.7 31.1 -48.5 51 59 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.885 111.5 51.4 -65.7 -40.6 13.1 28.2 -51.0 52 60 A Y H X S+ 0 0 1 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.904 108.5 53.0 -62.8 -41.5 15.4 25.8 -49.2 53 61 A G H <>S+ 0 0 0 -4,-2.4 5,-2.0 -5,-0.2 3,-0.3 0.902 110.6 47.6 -58.4 -43.1 13.5 26.5 -46.0 54 62 A E H ><5S+ 0 0 14 -4,-1.9 3,-2.2 1,-0.2 5,-0.4 0.911 108.0 53.4 -62.6 -45.8 10.3 25.7 -47.8 55 63 A A H 3<5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.666 100.9 62.4 -69.6 -17.1 11.6 22.5 -49.3 56 64 A R T 3<5S- 0 0 49 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.531 118.4-116.2 -72.3 -11.7 12.6 21.5 -45.7 57 65 A G T < 5S+ 0 0 7 -3,-2.2 -3,-0.2 -5,-0.1 4,-0.2 0.696 89.3 112.7 76.1 21.5 8.8 21.6 -45.1 58 66 A K >< + 0 0 81 -5,-2.0 4,-2.9 -6,-0.2 5,-0.2 0.138 31.6 107.9-114.6 20.1 9.5 24.5 -42.6 59 67 A G H > S+ 0 0 0 -5,-0.4 4,-2.8 2,-0.2 5,-0.4 0.938 84.2 45.2 -58.5 -52.0 7.8 27.3 -44.5 60 68 A A H > S+ 0 0 0 7,-0.5 192,-2.7 3,-0.2 4,-1.8 0.894 115.6 49.7 -59.1 -41.4 4.9 27.5 -42.1 61 69 A E H 4 S+ 0 0 51 190,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.910 118.7 35.2 -64.9 -46.6 7.4 27.3 -39.2 62 70 A Y H < S+ 0 0 20 -4,-2.9 -2,-0.2 1,-0.1 -1,-0.2 0.860 136.7 14.8 -78.6 -36.5 9.7 30.0 -40.4 63 71 A W H < S- 0 0 21 -4,-2.8 3,-0.4 -5,-0.2 -3,-0.2 0.370 95.0-133.3-129.6 2.2 7.2 32.5 -42.0 64 72 A G >< - 0 0 2 -4,-1.8 3,-2.5 -5,-0.4 4,-0.3 -0.242 59.5 -6.7 83.5-165.1 3.7 31.6 -40.9 65 73 A P G >> S+ 0 0 85 0, 0.0 3,-1.2 0, 0.0 4,-0.5 0.664 119.5 64.0 -44.2 -39.9 0.2 31.2 -42.6 66 74 A D G 34 S+ 0 0 150 -3,-0.4 4,-0.2 1,-0.3 -2,-0.1 0.654 110.2 40.2 -62.6 -17.5 1.2 32.4 -46.1 67 75 A Y G <> S+ 0 0 54 -3,-2.5 4,-1.9 -8,-0.2 -7,-0.5 0.391 90.9 92.4-111.0 0.6 3.6 29.4 -46.4 68 76 A E H <> S+ 0 0 34 -3,-1.2 4,-2.9 -4,-0.3 5,-0.2 0.849 79.1 55.4 -67.9 -41.7 1.3 26.8 -44.7 69 77 A Q H X S+ 0 0 171 -4,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.927 111.3 45.4 -61.2 -46.6 -0.4 25.4 -47.9 70 78 A T H > S+ 0 0 39 2,-0.2 4,-2.9 -4,-0.2 5,-0.2 0.908 111.9 53.2 -59.4 -42.9 3.0 24.6 -49.4 71 79 A T H X S+ 0 0 1 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.951 111.5 44.5 -58.4 -51.0 4.2 23.1 -46.1 72 80 A V H X S+ 0 0 43 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.913 114.6 50.2 -59.2 -45.1 1.1 20.8 -45.9 73 81 A W H X S+ 0 0 99 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.915 113.9 43.4 -59.9 -47.6 1.5 19.8 -49.6 74 82 A L H <>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 -2,-0.2 0.870 115.2 48.1 -71.0 -37.3 5.2 19.0 -49.3 75 83 A L H ><5S+ 0 0 31 -4,-2.6 3,-1.1 -5,-0.2 -1,-0.2 0.859 109.4 53.0 -70.1 -36.2 4.8 17.1 -46.1 76 84 A T H 3<5S+ 0 0 14 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.879 111.6 46.3 -67.7 -35.7 1.8 15.0 -47.4 77 85 A N T 3<5S- 0 0 6 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.280 112.2-124.0 -87.6 7.6 3.9 14.0 -50.4 78 86 A G T <>5 + 0 0 14 -3,-1.1 4,-2.4 1,-0.1 -3,-0.2 0.744 57.6 150.8 57.7 31.4 6.9 13.2 -48.1 79 87 A V H >< + 0 0 0 -5,-2.5 4,-2.1 2,-0.2 5,-0.2 0.916 65.1 45.9 -62.4 -52.2 9.3 15.6 -50.0 80 88 A P H > S+ 0 0 20 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.930 117.1 45.3 -62.8 -42.6 11.7 16.6 -47.2 81 89 A E H > S+ 0 0 74 1,-0.2 4,-1.8 2,-0.2 3,-0.3 0.932 111.9 51.3 -61.8 -46.9 12.1 13.0 -45.9 82 90 A R H X S+ 0 0 25 -4,-2.4 4,-3.2 1,-0.2 -1,-0.2 0.849 106.1 56.7 -59.9 -35.2 12.5 11.7 -49.5 83 91 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.873 103.8 51.9 -62.3 -41.5 15.2 14.3 -50.1 84 92 A Q H X S+ 0 0 83 -4,-1.5 4,-1.8 -3,-0.3 -1,-0.2 0.897 112.8 46.8 -59.3 -41.3 17.2 13.0 -47.1 85 93 A Q H X S+ 0 0 14 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.959 111.8 49.1 -65.4 -50.6 16.9 9.5 -48.7 86 94 A W H < S+ 0 0 8 -4,-3.2 4,-0.3 1,-0.2 -2,-0.2 0.869 108.6 55.2 -56.9 -40.0 17.9 10.8 -52.2 87 95 A Y H >< S+ 0 0 53 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.925 109.6 44.3 -59.1 -48.2 20.9 12.6 -50.6 88 96 A A H 3< S+ 0 0 42 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.818 109.0 59.7 -67.0 -29.0 22.2 9.4 -49.0 89 97 A Q T 3< S+ 0 0 15 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.433 83.0 110.5 -80.5 -2.7 21.5 7.5 -52.2 90 98 A Q S < S- 0 0 11 -3,-1.3 203,-0.1 -4,-0.3 -3,-0.0 -0.388 82.4 -99.3 -66.6 151.1 23.9 9.9 -54.2 91 99 A S > - 0 0 39 1,-0.1 4,-2.6 -2,-0.1 5,-0.2 -0.417 37.6-113.2 -62.4 148.0 27.2 8.5 -55.5 92 100 A P H > S+ 0 0 94 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.884 115.1 51.4 -57.3 -38.6 30.0 9.5 -53.1 93 101 A D H > S+ 0 0 132 1,-0.2 4,-1.2 2,-0.2 -3,-0.0 0.918 113.4 42.5 -63.2 -45.8 31.6 11.8 -55.7 94 102 A F H > S+ 0 0 2 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.856 109.6 57.4 -73.6 -32.8 28.5 13.7 -56.5 95 103 A R H X S+ 0 0 59 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.907 103.8 54.3 -60.0 -41.9 27.5 13.9 -52.8 96 104 A A H X S+ 0 0 41 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.868 107.1 51.1 -58.9 -37.6 30.8 15.6 -52.1 97 105 A N H X S+ 0 0 10 -4,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.892 111.0 47.9 -65.1 -40.8 29.9 18.2 -54.9 98 106 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.890 111.4 50.2 -66.5 -41.8 26.5 18.8 -53.2 99 107 A D H X S+ 0 0 62 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.891 111.1 49.5 -61.0 -42.8 28.2 19.2 -49.8 100 108 A A H X S+ 0 0 2 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.909 109.3 51.8 -64.1 -43.6 30.6 21.7 -51.3 101 109 A F H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.939 111.9 45.7 -58.0 -50.8 27.8 23.7 -52.9 102 110 A A H X S+ 0 0 2 -4,-2.3 4,-2.4 1,-0.2 24,-0.3 0.891 111.8 52.7 -58.8 -41.4 25.9 23.9 -49.6 103 111 A A H X S+ 0 0 34 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.837 104.7 56.1 -64.7 -34.8 29.2 24.9 -47.8 104 112 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.907 108.4 47.1 -61.4 -44.7 29.7 27.6 -50.4 105 113 A I H X S+ 0 0 4 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.951 114.0 47.8 -59.4 -51.0 26.3 29.1 -49.5 106 114 A N H X S+ 0 0 42 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.870 111.9 49.5 -58.9 -41.6 27.1 28.8 -45.8 107 115 A A H X S+ 0 0 24 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.840 108.1 53.2 -70.1 -34.6 30.5 30.4 -46.2 108 116 A Y H X S+ 0 0 5 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.956 112.5 44.4 -62.3 -48.1 29.1 33.3 -48.2 109 117 A A H < S+ 0 0 8 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.880 112.9 52.1 -62.9 -40.5 26.6 34.0 -45.4 110 118 A Q H < S+ 0 0 160 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.918 115.6 39.8 -61.4 -46.0 29.2 33.6 -42.7 111 119 A Q H < S+ 0 0 133 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.745 128.1 33.1 -77.2 -23.5 31.6 36.1 -44.4 112 120 A N >< + 0 0 38 -4,-2.0 3,-1.7 -5,-0.2 -1,-0.2 -0.489 63.8 156.2-132.3 62.3 28.8 38.5 -45.4 113 121 A P G > S+ 0 0 78 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.757 72.2 64.3 -68.0 -21.5 26.1 38.4 -42.7 114 122 A D G 3 S+ 0 0 128 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.675 95.1 61.3 -70.8 -17.9 24.9 41.9 -43.7 115 123 A D G < S+ 0 0 54 -3,-1.7 2,-0.6 -6,-0.2 -1,-0.2 0.481 88.0 86.7 -85.9 -6.6 23.8 40.6 -47.1 116 124 A I S < S- 0 0 4 -3,-1.1 5,-0.1 -4,-0.2 -1,-0.0 -0.879 83.2-122.1-104.4 118.1 21.4 38.1 -45.6 117 125 A S >> - 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0 0 2 -4,-1.7 3,-2.5 -5,-0.5 4,-0.3 -0.266 58.8 -7.8 85.6-164.6 33.2 -5.3 -56.1 731 73 B P G >> S+ 0 0 84 0, 0.0 3,-1.2 0, 0.0 4,-0.5 0.669 119.5 64.7 -47.5 -37.4 36.6 -5.7 -54.4 732 74 B D G 34 S+ 0 0 153 -3,-0.4 4,-0.2 1,-0.2 -2,-0.1 0.674 110.2 40.3 -62.3 -17.9 35.6 -4.5 -50.9 733 75 B Y G <> S+ 0 0 53 -3,-2.5 4,-1.9 -8,-0.2 -7,-0.5 0.409 90.8 92.8-109.8 -0.3 33.3 -7.5 -50.6 734 76 B E H <> S+ 0 0 35 -3,-1.2 4,-2.9 -4,-0.3 5,-0.2 0.844 78.8 55.6 -67.2 -41.8 35.6 -10.1 -52.3 735 77 B Q H X S+ 0 0 171 -4,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.936 111.3 45.1 -59.1 -48.8 37.3 -11.4 -49.1 736 78 B T H > S+ 0 0 37 2,-0.2 4,-3.0 -4,-0.2 5,-0.3 0.908 112.1 53.0 -59.2 -44.0 33.9 -12.3 -47.6 737 79 B T H X S+ 0 0 1 -4,-1.9 4,-2.6 2,-0.2 5,-0.3 0.950 111.0 45.7 -56.7 -51.4 32.7 -13.8 -50.9 738 80 B V H X S+ 0 0 44 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.911 114.8 49.2 -58.9 -44.4 35.8 -16.1 -51.1 739 81 B W H X S+ 0 0 98 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.915 113.5 44.2 -61.1 -48.8 35.4 -17.0 -47.4 740 82 B L H <>S+ 0 0 0 -4,-3.0 5,-2.6 1,-0.2 -2,-0.2 0.879 115.5 47.4 -68.9 -38.3 31.7 -17.9 -47.7 741 83 B L H ><5S+ 0 0 38 -4,-2.6 3,-1.2 -5,-0.3 -1,-0.2 0.875 109.5 52.9 -70.0 -38.4 32.0 -19.8 -50.9 742 84 B T H 3<5S+ 0 0 15 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.866 112.2 46.1 -65.7 -34.5 35.0 -21.8 -49.7 743 85 B N T 3<5S- 0 0 7 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.312 112.3-124.4 -88.3 6.4 33.0 -22.8 -46.6 744 86 B G T <>5 + 0 0 13 -3,-1.2 4,-2.4 -5,-0.1 -3,-0.2 0.761 57.6 150.3 58.2 32.6 30.0 -23.6 -48.9 745 87 B V H >< + 0 0 0 -5,-2.6 4,-2.1 2,-0.2 5,-0.2 0.921 65.6 46.5 -63.6 -51.3 27.6 -21.3 -47.0 746 88 B P H > S+ 0 0 20 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.920 116.9 45.2 -62.3 -42.7 25.2 -20.2 -49.9 747 89 B E H > S+ 0 0 102 1,-0.2 4,-1.8 2,-0.2 3,-0.4 0.939 112.0 51.2 -62.0 -48.3 24.8 -23.9 -51.0 748 90 B R H X S+ 0 0 42 -4,-2.4 4,-3.3 1,-0.2 -1,-0.2 0.847 105.8 57.1 -58.8 -36.1 24.3 -25.2 -47.5 749 91 B A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.878 104.1 51.4 -61.3 -42.8 21.6 -22.5 -46.9 750 92 B Q H X S+ 0 0 109 -4,-1.4 4,-1.9 -3,-0.4 -1,-0.2 0.900 112.5 47.7 -57.9 -43.0 19.6 -23.9 -49.9 751 93 B Q H X S+ 0 0 87 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.966 112.1 47.9 -62.7 -52.1 20.0 -27.3 -48.3 752 94 B W H < S+ 0 0 11 -4,-3.3 4,-0.2 1,-0.2 -2,-0.2 0.851 108.9 55.8 -57.6 -37.6 18.9 -26.1 -44.8 753 95 B Y H >< S+ 0 0 52 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.923 109.8 43.8 -61.5 -47.0 16.0 -24.3 -46.4 754 96 B A H 3< S+ 0 0 68 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.805 108.8 60.0 -68.5 -28.0 14.7 -27.5 -48.0 755 97 B Q T 3< S+ 0 0 108 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.409 83.2 111.1 -81.9 0.5 15.3 -29.3 -44.7 756 98 B Q S < S- 0 0 12 -3,-1.2 203,-0.1 -4,-0.2 -3,-0.0 -0.441 81.8 -99.9 -69.5 148.2 12.9 -27.0 -42.8 757 99 B S > - 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