==== 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 TRANSFERASE 03-DEC-05 2C8G . COMPND 2 MOLECULE: MONO-ADP-RIBOSYLTRANSFERASE C3; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR E.A.STURA,J.MENETREY,G.FLATAU,P.BOQUET,A.MENEZ . 819 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38276.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 598 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 18.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 65 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 0 0 0 2 4 4 4 0 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 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 PARALLEL BRIDGES PER LADDER . 12 4 0 8 0 0 4 4 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 . 0 0 0 0 0 0 0 4 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 44 A N 0 0 127 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -69.1 60.8 21.2 30.1 2 45 A T - 0 0 118 78,-0.0 2,-0.5 0, 0.0 78,-0.2 -0.839 360.0-152.2-109.2 141.4 57.9 19.2 31.6 3 46 A Y - 0 0 49 -2,-0.4 78,-0.3 76,-0.1 2,-0.1 -0.950 22.5-117.7-117.3 123.5 54.9 20.7 33.5 4 47 A Q B -a 81 0A 74 76,-2.1 78,-2.3 -2,-0.5 2,-0.5 -0.360 27.6-166.3 -57.6 124.9 53.0 18.7 36.2 5 48 A E - 0 0 92 76,-0.2 2,-0.2 -2,-0.1 130,-0.1 -0.963 15.8-136.2-119.5 111.8 49.3 18.3 35.2 6 49 A F + 0 0 14 128,-0.5 3,-0.1 -2,-0.5 617,-0.0 -0.448 23.4 177.5 -66.9 134.2 47.0 17.1 38.0 7 50 A T + 0 0 34 1,-0.2 617,-3.3 -2,-0.2 2,-0.4 0.304 64.0 57.7-118.2 3.0 44.6 14.4 36.9 8 51 A N > - 0 0 9 615,-0.2 4,-2.2 1,-0.1 -1,-0.2 -0.989 68.9-143.6-145.8 124.6 42.9 13.7 40.2 9 52 A I H > S+ 0 0 50 -2,-0.4 4,-2.9 1,-0.2 5,-0.2 0.886 101.6 49.2 -58.1 -47.0 41.0 16.2 42.4 10 53 A D H > S+ 0 0 58 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.847 111.4 50.3 -63.5 -37.2 42.1 14.8 45.8 11 54 A Q H > S+ 0 0 77 2,-0.2 4,-2.3 -3,-0.2 -1,-0.2 0.914 112.9 46.8 -63.9 -43.8 45.8 14.7 44.7 12 55 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.946 113.0 48.5 -63.4 -48.6 45.4 18.4 43.5 13 56 A K H X S+ 0 0 90 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.910 111.4 50.7 -55.7 -45.6 43.7 19.4 46.8 14 57 A A H X S+ 0 0 63 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.933 114.0 43.1 -61.4 -48.4 46.4 17.6 48.9 15 58 A W H X S+ 0 0 41 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.877 115.2 49.5 -64.7 -42.1 49.3 19.3 47.0 16 59 A G H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.919 109.7 50.3 -65.0 -46.8 47.6 22.7 47.1 17 60 A N H X S+ 0 0 70 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.834 108.2 53.9 -59.8 -36.1 46.8 22.5 50.8 18 61 A A H X S+ 0 0 48 -4,-1.6 4,-0.6 -5,-0.2 -1,-0.2 0.863 110.0 47.5 -67.9 -36.1 50.4 21.6 51.5 19 62 A Q H >X S+ 0 0 18 -4,-1.6 3,-1.1 1,-0.2 4,-0.6 0.938 109.9 52.5 -67.0 -46.0 51.6 24.7 49.6 20 63 A Y H >X S+ 0 0 38 -4,-2.5 3,-1.1 1,-0.3 4,-0.5 0.867 102.3 59.1 -59.3 -41.1 49.1 27.0 51.4 21 64 A K H 3< S+ 0 0 179 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.755 105.8 50.1 -58.0 -28.7 50.2 25.8 54.9 22 65 A K H << S+ 0 0 159 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.589 88.6 82.2 -87.5 -12.5 53.8 27.0 54.1 23 66 A Y H << S- 0 0 19 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.1 0.884 72.3-153.8 -66.7 -41.4 52.9 30.6 52.9 24 67 A G < - 0 0 54 -4,-0.5 -3,-0.1 -3,-0.2 -1,-0.1 0.906 19.6-167.9 66.0 44.2 52.6 32.3 56.2 25 68 A L - 0 0 12 -5,-0.3 -1,-0.1 1,-0.1 46,-0.0 -0.347 20.2-115.3 -63.7 141.6 50.3 35.0 54.9 26 69 A S > - 0 0 45 1,-0.1 4,-2.2 4,-0.0 5,-0.2 -0.275 26.8-108.2 -68.4 163.2 49.7 38.0 57.2 27 70 A K H > S+ 0 0 154 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.894 122.4 49.5 -60.4 -39.7 46.2 38.6 58.6 28 71 A S H > S+ 0 0 40 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.835 109.0 52.6 -68.8 -35.1 45.8 41.6 56.3 29 72 A E H > S+ 0 0 7 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.911 108.3 49.5 -67.5 -43.0 46.9 39.6 53.3 30 73 A K H X S+ 0 0 86 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.917 110.3 51.6 -63.2 -44.4 44.4 36.8 54.0 31 74 A E H X S+ 0 0 119 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.880 109.1 50.3 -55.9 -42.7 41.6 39.5 54.3 32 75 A A H X S+ 0 0 5 -4,-1.7 4,-1.6 1,-0.2 -1,-0.2 0.849 112.0 47.7 -67.2 -36.0 42.6 41.0 51.0 33 76 A I H X S+ 0 0 1 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.878 109.7 51.2 -72.4 -43.0 42.6 37.6 49.3 34 77 A V H X S+ 0 0 42 -4,-2.6 4,-1.1 1,-0.2 3,-0.4 0.952 112.1 48.4 -57.4 -48.5 39.1 36.6 50.8 35 78 A S H X S+ 0 0 43 -4,-2.2 4,-1.2 1,-0.2 3,-0.5 0.877 106.0 57.9 -61.3 -39.9 37.7 39.9 49.5 36 79 A Y H X S+ 0 0 0 -4,-1.6 4,-0.8 1,-0.2 3,-0.4 0.877 102.2 53.8 -58.1 -41.8 39.3 39.3 46.0 37 80 A T H < S+ 0 0 16 -4,-1.7 -1,-0.2 -3,-0.4 -2,-0.2 0.812 112.8 44.5 -65.6 -28.0 37.4 36.0 45.6 38 81 A K H < S+ 0 0 95 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.653 129.2 24.4 -84.0 -18.8 34.1 37.9 46.3 39 82 A S H >X S+ 0 0 31 -4,-1.2 4,-2.0 -3,-0.4 3,-0.6 0.078 75.7 127.7-140.4 29.6 34.9 40.9 44.1 40 83 A A H 3X S+ 0 0 22 -4,-0.8 4,-3.0 1,-0.2 5,-0.4 0.838 73.5 55.3 -60.7 -41.5 37.4 39.8 41.4 41 84 A S H 3> S+ 0 0 57 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.841 111.3 46.0 -66.3 -31.7 35.4 41.0 38.4 42 85 A E H <> S+ 0 0 74 -3,-0.6 4,-2.5 2,-0.2 -2,-0.2 0.936 116.1 43.6 -71.5 -52.0 35.2 44.5 39.9 43 86 A I H X S+ 0 0 3 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.938 119.0 43.2 -58.1 -50.7 39.0 44.7 40.9 44 87 A N H X S+ 0 0 12 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.891 112.1 55.3 -66.1 -40.2 40.2 43.2 37.6 45 88 A G H X S+ 0 0 26 -4,-1.5 4,-2.3 -5,-0.4 -2,-0.2 0.908 109.4 45.4 -55.3 -48.2 37.7 45.4 35.7 46 89 A K H X S+ 0 0 49 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.842 111.7 52.9 -66.8 -36.0 39.1 48.6 37.2 47 90 A L H <>S+ 0 0 0 -4,-1.9 5,-2.4 -5,-0.2 6,-0.3 0.909 112.5 44.4 -65.8 -43.0 42.7 47.5 36.7 48 91 A R H ><5S+ 0 0 115 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.902 111.3 53.8 -64.4 -43.7 41.9 46.9 33.0 49 92 A Q H 3<5S+ 0 0 151 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.795 118.7 34.8 -61.9 -29.4 40.1 50.2 32.6 50 93 A N T ><5S- 0 0 67 -4,-1.3 3,-1.9 -5,-0.1 -1,-0.2 0.180 107.5-118.7-115.1 12.9 43.0 52.1 34.0 51 94 A K T < 5S- 0 0 140 -3,-1.0 -3,-0.2 1,-0.3 -4,-0.1 0.852 76.6 -49.2 48.7 45.1 45.9 50.0 32.6 52 95 A G T 3 + 0 0 17 -2,-0.6 3,-1.9 1,-0.2 -1,-0.1 0.383 47.9 104.7-101.4 2.7 45.7 52.5 40.9 55 98 A N T 3 S+ 0 0 140 1,-0.3 -1,-0.2 7,-0.0 7,-0.1 0.804 82.7 47.2 -58.4 -36.0 46.3 56.2 41.9 56 99 A G T 3 S+ 0 0 76 -3,-0.3 -1,-0.3 -6,-0.1 -2,-0.1 0.439 90.4 108.6 -86.2 -0.8 42.6 57.2 41.3 57 100 A F S < S- 0 0 14 -3,-1.9 5,-0.1 1,-0.1 -3,-0.0 -0.371 83.4 -87.2 -71.7 153.7 41.1 54.2 43.2 58 101 A P >> - 0 0 63 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.251 43.4-109.1 -48.8 148.4 39.4 54.6 46.6 59 102 A S H 3> S+ 0 0 104 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.826 117.4 53.0 -57.2 -38.3 41.9 54.3 49.5 60 103 A N H 3> S+ 0 0 118 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.804 109.5 49.5 -67.2 -31.5 40.6 50.9 50.7 61 104 A L H <> S+ 0 0 17 -3,-0.8 4,-2.5 2,-0.2 -2,-0.2 0.834 106.8 53.5 -77.9 -36.2 41.1 49.5 47.2 62 105 A I H X S+ 0 0 41 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.949 111.5 47.9 -59.1 -46.3 44.7 50.8 46.9 63 106 A K H X S+ 0 0 116 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.874 111.3 49.8 -63.6 -37.9 45.4 49.0 50.1 64 107 A Q H X S+ 0 0 21 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.925 111.4 48.0 -68.8 -43.8 43.8 45.8 49.0 65 108 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.918 111.8 50.1 -62.0 -43.5 45.7 45.8 45.7 66 109 A E H X S+ 0 0 108 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.859 110.6 50.2 -64.0 -35.7 49.1 46.5 47.5 67 110 A L H X S+ 0 0 17 -4,-1.9 4,-1.6 -5,-0.2 -1,-0.2 0.876 110.8 48.5 -70.6 -37.6 48.4 43.7 49.9 68 111 A L H X S+ 0 0 1 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.921 112.5 48.4 -66.3 -45.2 47.6 41.2 47.1 69 112 A D H >< S+ 0 0 12 -4,-2.5 3,-0.8 1,-0.2 -2,-0.2 0.919 112.3 49.1 -61.0 -45.8 50.8 42.2 45.3 70 113 A K H >< S+ 0 0 102 -4,-2.1 3,-1.8 1,-0.2 4,-0.4 0.821 99.2 67.6 -63.3 -32.5 52.8 41.9 48.5 71 114 A S H >X S+ 0 0 0 -4,-1.6 3,-1.6 1,-0.3 4,-0.6 0.810 87.4 67.8 -61.2 -30.6 51.3 38.4 49.1 72 115 A F T << S+ 0 0 3 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.541 82.6 73.2 -71.2 -7.4 53.1 37.0 46.1 73 116 A N T <4 S+ 0 0 78 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.757 108.8 34.5 -68.7 -26.3 56.5 37.5 47.8 74 117 A K T <4 S+ 0 0 83 -3,-1.6 2,-0.7 -4,-0.4 -2,-0.2 0.560 109.0 74.8 -98.0 -12.4 55.3 34.5 49.9 75 118 A M < + 0 0 1 -4,-0.6 82,-1.9 83,-0.1 2,-0.3 -0.852 54.8 141.6-114.6 97.6 53.5 32.5 47.2 76 119 A K B -I 156 0B 85 -2,-0.7 80,-0.2 80,-0.3 79,-0.1 -0.954 49.6-115.9-129.0 151.0 55.6 30.8 44.6 77 120 A T - 0 0 3 78,-2.1 77,-2.6 -2,-0.3 78,-0.2 -0.729 15.3-148.2 -85.7 135.3 55.1 27.4 42.9 78 121 A P S S+ 0 0 62 0, 0.0 2,-0.3 0, 0.0 75,-0.1 0.479 76.3 24.2 -83.9 -2.3 57.9 24.9 43.8 79 122 A E S S- 0 0 62 73,-0.1 2,-0.2 76,-0.1 76,-0.1 -0.975 97.0 -75.6-151.8 163.4 57.7 23.1 40.4 80 123 A N - 0 0 43 -2,-0.3 -76,-2.1 -78,-0.2 2,-0.3 -0.492 61.9-179.8 -57.1 125.1 56.7 23.5 36.7 81 124 A I E -aB 4 151A 0 70,-2.7 70,-3.1 -78,-0.3 2,-0.5 -0.974 29.5-132.4-139.8 147.8 52.9 23.4 36.8 82 125 A M E - B 0 150A 22 -78,-2.3 -76,-0.3 -2,-0.3 2,-0.3 -0.889 25.3-167.2-101.2 128.9 50.0 23.6 34.4 83 126 A L E - B 0 149A 0 66,-2.6 66,-2.6 -2,-0.5 2,-0.4 -0.845 6.7-143.9-117.8 155.5 47.1 25.9 35.3 84 127 A F E +CB 133 148A 8 49,-2.4 49,-2.4 -2,-0.3 2,-0.3 -0.937 15.6 177.6-128.0 140.0 43.6 26.1 33.7 85 128 A R E - B 0 147A 58 62,-2.0 62,-2.8 -2,-0.4 2,-0.4 -1.000 15.8-149.1-142.4 136.8 41.2 28.9 33.0 86 129 A G E - B 0 146A 3 -2,-0.3 2,-0.3 60,-0.2 60,-0.2 -0.870 22.4-177.5-104.8 140.0 37.7 29.1 31.4 87 130 A D E - B 0 145A 12 58,-2.5 58,-1.6 -2,-0.4 -2,-0.0 -0.962 22.7-129.3-138.8 152.5 36.6 32.3 29.4 88 131 A D > - 0 0 83 -2,-0.3 3,-1.7 55,-0.2 4,-0.3 -0.464 46.5 -90.4 -88.7 168.7 33.6 33.7 27.5 89 132 A P G > S+ 0 0 14 0, 0.0 3,-1.8 0, 0.0 4,-0.3 0.737 117.2 69.7 -55.1 -32.0 33.9 35.2 24.0 90 133 A A G > S+ 0 0 50 1,-0.3 3,-0.7 2,-0.2 7,-0.1 0.619 81.8 77.0 -66.2 -15.6 34.7 38.8 25.1 91 134 A Y G < S+ 0 0 32 -3,-1.7 -1,-0.3 1,-0.2 3,-0.1 0.797 94.1 49.8 -58.3 -34.0 38.1 37.6 26.3 92 135 A L G < S- 0 0 2 -3,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.604 130.5 -77.0 -81.3 -13.0 39.1 37.6 22.6 93 136 A G X> - 0 0 16 -3,-0.7 3,-1.5 -4,-0.3 4,-0.6 -0.520 47.3 -73.8 132.1 160.1 37.8 41.2 22.1 94 137 A T G >4 S+ 0 0 130 1,-0.3 3,-1.0 2,-0.2 4,-0.4 0.838 123.6 63.7 -51.5 -36.6 34.6 43.1 21.5 95 138 A E G 34 S+ 0 0 86 1,-0.2 3,-0.3 2,-0.1 -1,-0.3 0.771 100.7 50.0 -64.5 -26.9 34.3 41.7 18.0 96 139 A F G X> S+ 0 0 2 -3,-1.5 4,-2.0 -7,-0.2 3,-0.9 0.607 83.2 92.8 -87.0 -13.5 34.0 38.1 19.2 97 140 A Q T << S+ 0 0 77 -3,-1.0 -1,-0.2 -4,-0.6 4,-0.1 0.853 105.3 16.4 -48.9 -48.7 31.1 38.8 21.7 98 141 A N T 34 S+ 0 0 151 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.219 129.8 50.6-111.0 12.4 28.3 38.0 19.3 99 142 A T T <4 S+ 0 0 75 -3,-0.9 12,-0.3 -4,-0.1 -2,-0.2 0.576 84.9 76.4-124.6 -16.7 30.3 36.2 16.5 100 143 A L S < S+ 0 0 0 -4,-2.0 8,-3.2 11,-0.1 2,-0.4 0.875 91.2 57.5 -69.3 -38.1 32.4 33.4 18.1 101 144 A L B S-J 107 0C 75 -5,-0.3 6,-0.2 6,-0.2 -1,-0.1 -0.813 73.7-138.8-105.2 130.4 29.5 30.9 18.7 102 145 A N > - 0 0 53 4,-2.9 3,-0.8 -2,-0.4 6,-0.1 -0.269 36.0-101.9 -67.9 166.5 27.1 29.4 16.1 103 146 A S T 3 S+ 0 0 118 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.834 123.3 54.7 -59.3 -36.5 23.4 29.1 17.0 104 147 A N T 3 S- 0 0 65 2,-0.1 -1,-0.2 1,-0.0 226,-0.1 0.659 122.6-103.4 -75.9 -18.8 24.0 25.4 17.6 105 148 A G S < S+ 0 0 30 -3,-0.8 2,-0.2 1,-0.4 -2,-0.1 0.415 79.0 123.6 111.7 1.2 26.7 26.0 20.2 106 149 A T S S- 0 0 37 1,-0.1 -4,-2.9 -5,-0.0 2,-0.4 -0.514 72.0 -93.9 -87.2 160.7 29.9 25.2 18.2 107 150 A I B -J 101 0C 9 84,-2.3 2,-0.3 -6,-0.2 -6,-0.2 -0.616 42.0-118.7 -70.5 124.3 32.8 27.6 17.6 108 151 A N > - 0 0 49 -8,-3.2 4,-1.9 -2,-0.4 5,-0.1 -0.569 19.7-143.3 -62.6 128.2 32.3 29.4 14.3 109 152 A K H > S+ 0 0 134 -2,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.799 97.0 51.0 -74.2 -32.5 35.3 28.4 12.2 110 153 A T H > S+ 0 0 109 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.916 111.0 48.9 -67.8 -45.6 35.7 31.8 10.5 111 154 A A H > S+ 0 0 9 -12,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.869 109.4 54.6 -57.9 -37.5 35.7 33.5 13.9 112 155 A F H X S+ 0 0 10 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.892 106.0 50.8 -62.1 -43.3 38.2 30.9 15.1 113 156 A E H X S+ 0 0 82 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.861 109.3 50.8 -66.4 -36.8 40.5 31.8 12.2 114 157 A K H X S+ 0 0 137 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.875 109.2 52.6 -65.1 -37.7 40.3 35.5 13.0 115 158 A A H X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 5,-0.3 0.886 110.3 45.9 -67.6 -41.5 41.2 34.7 16.7 116 159 A K H X S+ 0 0 60 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.855 111.5 52.7 -66.5 -39.1 44.3 32.7 15.7 117 160 A A H < S+ 0 0 72 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.858 114.6 43.9 -63.1 -34.1 45.3 35.5 13.3 118 161 A K H < S+ 0 0 75 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.810 132.7 11.9 -79.6 -31.5 44.9 37.9 16.2 119 162 A F H >< S+ 0 0 21 -4,-1.7 3,-1.7 -5,-0.1 63,-0.3 0.648 84.8 116.6-125.8 -27.2 46.6 35.9 19.0 120 163 A L T 3< S+ 0 0 60 -4,-2.0 63,-0.2 -5,-0.3 3,-0.1 -0.305 94.4 0.2 -64.4 134.6 48.6 32.9 17.8 121 164 A N T 3 S+ 0 0 120 61,-1.9 2,-0.3 1,-0.2 -1,-0.3 0.780 111.0 116.4 56.2 35.0 52.4 33.1 18.5 122 165 A K < - 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0 0 15 -3,-0.9 -2,-0.1 -4,-0.6 -1,-0.1 0.948 68.4-161.7 -60.6 -59.4 20.4 19.3 -16.8 231 67 B G < - 0 0 55 -4,-0.6 2,-0.2 1,-0.1 -3,-0.1 0.949 17.8-170.5 72.7 52.0 22.7 18.7 -19.8 232 68 B L - 0 0 22 1,-0.1 -1,-0.1 49,-0.1 2,-0.1 -0.490 18.0-123.0 -75.0 142.2 24.9 16.1 -18.1 233 69 B S > - 0 0 48 -2,-0.2 4,-1.8 1,-0.1 5,-0.2 -0.360 26.8-106.9 -76.2 164.3 28.1 14.9 -19.8 234 70 B K H > S+ 0 0 155 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.867 119.7 51.1 -59.9 -41.1 28.7 11.2 -20.6 235 71 B S H > S+ 0 0 40 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.835 107.9 53.3 -70.2 -31.0 31.4 10.9 -17.8 236 72 B E H > S+ 0 0 1 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.892 108.6 48.5 -69.1 -40.8 29.0 12.4 -15.2 237 73 B K H X S+ 0 0 84 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.859 108.6 55.4 -66.4 -35.3 26.2 9.9 -16.0 238 74 B E H X S+ 0 0 111 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.865 107.9 48.0 -65.5 -38.1 28.7 7.1 -15.8 239 75 B A H X S+ 0 0 4 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.926 111.0 50.9 -69.4 -42.9 29.7 8.1 -12.3 240 76 B I H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.899 109.5 50.6 -60.2 -41.9 26.0 8.4 -11.2 241 77 B V H X S+ 0 0 53 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.919 110.1 50.7 -61.4 -43.1 25.3 4.9 -12.6 242 78 B S H X S+ 0 0 42 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.842 108.0 52.9 -64.3 -34.3 28.3 3.6 -10.6 243 79 B Y H < S+ 0 0 3 -4,-2.1 4,-0.3 2,-0.2 -1,-0.2 0.947 105.5 53.3 -63.3 -47.8 27.0 5.3 -7.4 244 80 B T H < S+ 0 0 23 -4,-2.1 3,-0.3 1,-0.2 -2,-0.2 0.808 112.6 45.9 -60.1 -29.5 23.6 3.6 -7.8 245 81 B K H < S+ 0 0 156 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.925 130.4 18.9 -75.1 -46.7 25.4 0.2 -8.1 246 82 B S S X S+ 0 0 46 -4,-2.1 4,-1.2 1,-0.1 -2,-0.2 -0.373 75.7 133.0-129.1 52.7 27.7 0.7 -5.1 247 83 B A H > S+ 0 0 26 -4,-0.3 4,-2.9 -3,-0.3 5,-0.3 0.894 70.4 58.7 -67.9 -42.8 26.3 3.5 -2.9 248 84 B S H > S+ 0 0 108 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.820 110.7 41.4 -60.9 -35.6 26.7 1.7 0.4 249 85 B E H > S+ 0 0 146 2,-0.2 4,-1.3 3,-0.1 -1,-0.2 0.765 115.2 50.1 -84.5 -27.8 30.5 1.3 0.0 250 86 B I H X S+ 0 0 11 -4,-1.2 4,-1.6 2,-0.2 -2,-0.2 0.937 115.8 41.9 -73.0 -48.2 31.0 4.8 -1.4 251 87 B N H X S+ 0 0 16 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.864 111.6 56.8 -64.4 -38.8 29.1 6.5 1.4 252 88 B G H X S+ 0 0 28 -4,-1.3 4,-1.8 -5,-0.3 -1,-0.2 0.875 108.9 46.3 -58.4 -40.0 30.7 4.2 4.0 253 89 B K H X S+ 0 0 91 -4,-1.3 4,-1.1 2,-0.2 -1,-0.2 0.813 109.8 51.9 -76.6 -34.5 34.2 5.3 2.9 254 90 B L H <>S+ 0 0 0 -4,-1.6 5,-2.1 2,-0.2 6,-0.3 0.853 111.9 48.7 -67.4 -35.2 33.3 9.0 2.9 255 91 B R H ><5S+ 0 0 125 -4,-1.9 3,-0.9 1,-0.2 -2,-0.2 0.896 108.3 52.6 -68.5 -44.3 31.9 8.6 6.5 256 92 B Q H 3<5S+ 0 0 159 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.788 118.3 37.5 -62.4 -29.5 35.1 6.7 7.7 257 93 B N T ><5S- 0 0 69 -4,-1.1 3,-1.7 -5,-0.1 -1,-0.2 0.233 106.4-120.5-112.7 10.5 37.3 9.5 6.4 258 94 B K T < 5S- 0 0 145 -3,-0.9 -3,-0.2 1,-0.3 -4,-0.1 0.827 75.8 -49.5 53.3 39.6 35.1 12.6 7.3 259 95 B G T 3 + 0 0 23 -2,-0.6 3,-2.0 1,-0.1 -1,-0.1 0.574 47.8 99.0-106.6 -13.5 39.2 11.8 -0.4 262 98 B N T 3 S+ 0 0 141 1,-0.3 -1,-0.1 7,-0.0 7,-0.1 0.781 85.5 50.0 -50.2 -36.9 43.0 12.3 -1.1 263 99 B G T 3 S+ 0 0 76 -3,-0.1 -1,-0.3 6,-0.0 3,-0.1 0.037 90.1 103.2 -94.9 26.6 43.9 8.8 0.2 264 100 B F S < S- 0 0 18 -3,-2.0 -3,-0.0 1,-0.2 5,-0.0 -0.482 84.7 -76.6 -94.4 169.6 41.3 6.9 -1.9 265 101 B P > - 0 0 78 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 -0.149 44.0-113.4 -52.4 163.3 42.0 4.8 -5.0 266 102 B S H > S+ 0 0 107 2,-0.2 4,-1.3 1,-0.2 -2,-0.1 0.864 115.4 52.1 -72.2 -37.6 42.5 6.8 -8.2 267 103 B N H > S+ 0 0 117 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.859 109.6 48.7 -67.3 -38.9 39.3 5.5 -9.8 268 104 B L H > S+ 0 0 28 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.876 105.5 57.5 -69.3 -39.7 37.1 6.5 -6.8 269 105 B I H X S+ 0 0 38 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.882 106.5 49.7 -60.1 -39.8 38.6 10.0 -6.6 270 106 B K H X S+ 0 0 119 -4,-1.3 4,-2.0 2,-0.2 -1,-0.2 0.889 109.3 51.5 -67.0 -41.2 37.5 10.8 -10.2 271 107 B Q H X S+ 0 0 31 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.944 110.9 46.8 -58.9 -52.7 33.9 9.5 -9.6 272 108 B V H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.904 111.2 52.0 -57.8 -45.9 33.4 11.6 -6.5 273 109 B E H X S+ 0 0 110 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.873 111.9 46.6 -59.2 -40.1 34.8 14.7 -8.3 274 110 B L H X S+ 0 0 26 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.875 110.6 52.4 -70.8 -38.1 32.4 14.1 -11.2 275 111 B L H X S+ 0 0 1 -4,-2.5 4,-0.7 2,-0.2 -2,-0.2 0.949 112.0 45.7 -61.0 -49.3 29.4 13.6 -8.8 276 112 B D H >< S+ 0 0 44 -4,-2.7 3,-0.7 1,-0.2 4,-0.3 0.882 113.7 50.1 -58.8 -41.8 30.2 16.9 -7.0 277 113 B K H >< S+ 0 0 127 -4,-1.9 3,-1.6 1,-0.2 4,-0.2 0.849 100.6 63.2 -67.7 -36.6 30.6 18.6 -10.3 278 114 B S H >< S+ 0 0 1 -4,-2.2 3,-1.3 1,-0.3 4,-0.3 0.725 90.2 67.9 -65.0 -22.2 27.3 17.3 -11.7 279 115 B F T << S+ 0 0 2 -3,-0.7 3,-0.5 -4,-0.7 -1,-0.3 0.683 81.3 74.9 -74.7 -16.9 25.4 19.2 -9.0 280 116 B N T < S+ 0 0 104 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.706 106.8 36.4 -60.3 -19.5 26.3 22.5 -10.6 281 117 B K S < S+ 0 0 90 -3,-1.3 2,-0.7 -4,-0.2 -1,-0.2 0.456 105.8 74.7-109.1 -6.2 23.7 21.5 -13.2 282 118 B M + 0 0 0 -3,-0.5 82,-2.1 -4,-0.3 2,-0.3 -0.813 57.9 143.1-118.4 89.7 21.1 19.8 -10.9 283 119 B K B -S 363 0E 91 -2,-0.7 80,-0.2 80,-0.3 79,-0.1 -0.912 48.5-116.5-125.2 151.4 19.1 22.3 -8.9 284 120 B T - 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