==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-DEC-05 2C8C . 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 . 817 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38490.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 600 73.4 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 . 147 18.0 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 . 62 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 98 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 224 27.4 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 4 0 0 0 0 0 4 5 3 5 0 2 1 0 0 0 0 0 0 0 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 1 7 0 0 6 2 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 0 130 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -99.6 60.8 20.8 29.8 2 45 A T - 0 0 121 2,-0.0 2,-0.5 0, 0.0 78,-0.2 -0.976 360.0-155.3-136.7 121.1 57.8 19.0 31.5 3 46 A Y - 0 0 61 -2,-0.4 2,-0.4 76,-0.1 78,-0.2 -0.819 24.5-120.7 -97.1 125.8 54.8 20.8 33.1 4 47 A Q B -a 81 0A 76 76,-1.9 78,-2.4 -2,-0.5 2,-0.6 -0.521 27.9-167.0 -61.0 120.2 53.0 18.9 35.9 5 48 A E - 0 0 89 -2,-0.4 2,-0.2 76,-0.2 130,-0.1 -0.958 16.5-135.6-111.9 109.5 49.3 18.5 34.9 6 49 A F + 0 0 12 -2,-0.6 3,-0.1 128,-0.5 616,-0.0 -0.484 24.5 177.2 -65.2 134.5 47.0 17.3 37.7 7 50 A T + 0 0 33 -2,-0.2 616,-2.2 1,-0.1 2,-0.4 0.522 60.7 58.8-112.0 -13.9 44.6 14.6 36.7 8 51 A N > - 0 0 10 614,-0.2 4,-2.1 1,-0.1 3,-0.5 -0.974 67.9-143.7-131.6 134.0 42.8 13.8 40.0 9 52 A I H > S+ 0 0 46 -2,-0.4 4,-2.7 1,-0.2 -1,-0.1 0.918 99.6 51.8 -68.9 -44.1 40.8 16.2 42.0 10 53 A D H > S+ 0 0 60 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.714 111.7 48.5 -67.8 -22.7 41.8 14.9 45.5 11 54 A Q H > S+ 0 0 63 -3,-0.5 4,-2.9 2,-0.2 5,-0.2 0.903 111.3 46.6 -78.8 -50.1 45.5 15.1 44.6 12 55 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.953 112.6 54.4 -52.2 -49.4 45.5 18.6 43.2 13 56 A K H X S+ 0 0 84 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.910 110.6 43.4 -50.4 -52.7 43.5 19.5 46.3 14 57 A A H X S+ 0 0 59 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.887 113.8 50.0 -65.8 -43.0 46.1 18.1 48.6 15 58 A W H X S+ 0 0 39 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.939 112.8 47.2 -61.3 -48.0 49.1 19.6 46.8 16 59 A G H X S+ 0 0 0 -4,-2.9 4,-1.7 -5,-0.2 -2,-0.2 0.870 111.7 49.3 -59.4 -43.3 47.5 23.0 46.8 17 60 A N H X S+ 0 0 59 -4,-2.2 4,-1.8 -5,-0.3 -1,-0.2 0.873 106.5 58.5 -66.4 -35.8 46.6 22.8 50.5 18 61 A A H X S+ 0 0 46 -4,-2.3 4,-0.8 1,-0.2 -2,-0.2 0.843 108.0 46.2 -60.7 -37.0 50.2 21.7 51.1 19 62 A Q H X S+ 0 0 17 -4,-1.5 4,-1.2 2,-0.2 -1,-0.2 0.847 106.7 57.9 -69.9 -36.6 51.3 25.0 49.5 20 63 A Y H X S+ 0 0 40 -4,-1.7 4,-0.6 1,-0.2 3,-0.4 0.917 98.7 58.2 -69.2 -41.5 48.8 27.2 51.4 21 64 A K H >< S+ 0 0 167 -4,-1.8 3,-0.6 1,-0.2 -1,-0.2 0.898 107.3 50.0 -49.2 -44.1 50.1 26.1 54.8 22 65 A K H 3< S+ 0 0 152 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.826 91.9 76.0 -67.1 -34.1 53.6 27.3 53.9 23 66 A Y H 3< S- 0 0 16 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.1 0.752 72.1-160.4 -55.0 -33.2 52.6 30.9 52.7 24 67 A G << - 0 0 53 -4,-0.6 2,-0.2 -3,-0.6 -1,-0.1 0.947 15.7-162.4 45.5 59.5 52.0 32.5 56.1 25 68 A L - 0 0 10 -5,-0.3 -1,-0.1 1,-0.1 -2,-0.0 -0.499 22.2-108.0 -71.8 138.4 50.0 35.3 54.7 26 69 A S > - 0 0 46 -2,-0.2 4,-2.6 1,-0.1 3,-0.4 -0.314 28.9-112.2 -60.3 148.4 49.5 38.3 57.0 27 70 A K H > S+ 0 0 155 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.827 122.7 53.4 -51.0 -29.0 46.0 38.6 58.4 28 71 A S H > S+ 0 0 33 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.824 105.5 49.9 -78.2 -38.3 45.9 41.7 56.2 29 72 A E H > S+ 0 0 6 -3,-0.4 4,-1.6 2,-0.2 3,-0.3 0.897 108.9 54.5 -65.9 -41.0 46.9 39.9 53.0 30 73 A K H X S+ 0 0 84 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.890 106.7 49.7 -61.9 -41.3 44.2 37.2 53.8 31 74 A E H X S+ 0 0 116 -4,-1.5 4,-1.2 1,-0.2 -1,-0.2 0.743 109.6 53.8 -69.5 -25.1 41.4 39.9 54.0 32 75 A A H X S+ 0 0 6 -4,-0.9 4,-0.8 -3,-0.3 -1,-0.2 0.821 111.4 42.7 -78.7 -34.1 42.6 41.3 50.7 33 76 A I H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 3,-0.3 0.904 110.6 54.7 -76.5 -46.0 42.4 38.0 48.9 34 77 A V H X S+ 0 0 44 -4,-2.4 4,-1.1 1,-0.3 131,-0.4 0.932 111.2 47.4 -49.8 -47.1 39.0 36.9 50.4 35 78 A S H < S+ 0 0 38 -4,-1.2 4,-0.5 1,-0.2 -1,-0.3 0.773 106.2 58.9 -66.9 -30.8 37.7 40.3 49.1 36 79 A Y H >X S+ 0 0 0 -4,-0.8 4,-0.7 -3,-0.3 3,-0.6 0.858 102.3 52.2 -68.7 -38.0 39.2 39.7 45.7 37 80 A T H 3< S+ 0 0 16 -4,-1.9 3,-0.3 -3,-0.3 -1,-0.2 0.842 110.3 49.2 -71.7 -28.1 37.3 36.5 45.1 38 81 A K T 3< S+ 0 0 112 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.561 129.1 21.7 -78.4 -15.1 34.1 38.4 46.0 39 82 A S T <> S+ 0 0 32 -3,-0.6 4,-1.7 -4,-0.5 3,-0.3 0.159 75.3 131.3-147.4 34.8 35.0 41.2 43.6 40 83 A A H X S+ 0 0 23 -4,-0.7 4,-3.1 -3,-0.3 5,-0.3 0.812 75.0 50.6 -60.5 -40.9 37.4 40.1 41.0 41 84 A S H > S+ 0 0 56 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.850 109.7 50.8 -78.0 -30.2 35.7 41.4 37.9 42 85 A E H > S+ 0 0 77 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.904 118.0 39.1 -62.8 -43.9 35.2 44.8 39.4 43 86 A I H X S+ 0 0 2 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.963 116.6 47.6 -77.6 -52.6 38.9 45.1 40.3 44 87 A N H X S+ 0 0 12 -4,-3.1 4,-1.8 1,-0.2 -1,-0.2 0.822 112.7 53.3 -58.7 -27.4 40.4 43.4 37.3 45 88 A G H X S+ 0 0 20 -4,-1.1 4,-2.0 -5,-0.3 -2,-0.2 0.902 106.7 47.7 -81.3 -43.4 38.1 45.6 35.2 46 89 A K H X S+ 0 0 58 -4,-2.1 4,-2.2 2,-0.2 6,-0.2 0.893 111.4 54.7 -54.2 -41.5 39.2 49.0 36.7 47 90 A L H <>S+ 0 0 0 -4,-2.2 5,-1.7 1,-0.2 -2,-0.2 0.933 110.6 45.3 -60.4 -44.0 42.8 47.7 36.2 48 91 A R H ><5S+ 0 0 104 -4,-1.8 3,-1.2 1,-0.2 -1,-0.2 0.885 111.9 50.8 -63.7 -41.4 42.2 47.1 32.5 49 92 A Q H 3<5S+ 0 0 140 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.838 116.0 39.3 -74.7 -35.1 40.4 50.4 32.0 50 93 A N T ><5S- 0 0 65 -4,-2.2 3,-2.3 -5,-0.1 -1,-0.3 -0.068 108.0-124.1 -97.8 28.1 43.2 52.6 33.6 51 94 A K T < 5S- 0 0 144 -3,-1.2 -3,-0.2 1,-0.3 -4,-0.1 0.695 74.7 -41.9 31.8 41.2 45.9 50.4 32.0 52 95 A G T 3 - 0 0 80 0, 0.0 4,-1.5 0, 0.0 5,-0.2 -0.168 40.9-101.8 -51.0 162.4 39.6 55.0 46.1 59 102 A S H > S+ 0 0 106 1,-0.2 4,-1.0 2,-0.2 -2,-0.1 0.679 121.1 52.8 -69.0 -25.2 41.9 54.6 49.2 60 103 A N H > S+ 0 0 133 2,-0.2 4,-1.9 1,-0.1 -1,-0.2 0.877 106.2 51.5 -70.7 -46.1 40.5 51.1 49.9 61 104 A L H > S+ 0 0 25 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.841 109.6 50.3 -64.6 -31.2 41.1 49.8 46.5 62 105 A I H X S+ 0 0 41 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.872 109.1 51.4 -74.7 -36.2 44.7 51.0 46.6 63 106 A K H X S+ 0 0 126 -4,-1.0 4,-1.5 1,-0.2 -2,-0.2 0.860 112.4 47.9 -64.7 -33.0 45.2 49.3 50.0 64 107 A Q H X S+ 0 0 24 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.902 111.2 46.9 -80.9 -41.0 43.8 46.1 48.5 65 108 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 3,-0.3 0.945 111.4 51.3 -64.3 -47.5 45.9 46.0 45.3 66 109 A E H X S+ 0 0 114 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.935 111.5 48.8 -56.3 -44.0 49.2 46.8 47.1 67 110 A L H X S+ 0 0 27 -4,-1.5 4,-2.0 -5,-0.2 -1,-0.2 0.808 110.8 50.4 -64.3 -31.7 48.4 43.9 49.5 68 111 A L H X S+ 0 0 1 -4,-1.5 4,-0.8 -3,-0.3 -2,-0.2 0.918 111.7 47.0 -70.8 -44.2 47.7 41.6 46.6 69 112 A D H >< S+ 0 0 47 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.937 112.5 50.2 -62.9 -47.2 50.9 42.4 44.9 70 113 A K H >X S+ 0 0 121 -4,-2.6 3,-3.5 -5,-0.3 4,-0.5 0.930 97.7 68.4 -57.3 -48.3 52.8 42.0 48.1 71 114 A S H >X S+ 0 0 0 -4,-2.0 3,-1.6 1,-0.3 4,-0.9 0.787 88.8 65.5 -38.2 -41.3 51.2 38.6 48.7 72 115 A F H << S+ 0 0 1 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.545 83.8 72.5 -71.9 -6.3 53.1 37.2 45.8 73 116 A N H <4 S+ 0 0 105 -3,-3.5 -1,-0.3 -4,-0.2 -2,-0.2 0.845 109.3 34.6 -70.6 -32.2 56.4 37.7 47.5 74 117 A K H << S+ 0 0 92 -3,-1.6 2,-0.7 -4,-0.5 -2,-0.2 0.667 111.6 71.9 -86.9 -19.6 55.3 34.8 49.7 75 118 A M < + 0 0 1 -4,-0.9 82,-1.2 83,-0.1 2,-0.3 -0.853 55.3 136.5-112.7 103.0 53.5 32.8 47.0 76 119 A K B -I 156 0B 89 -2,-0.7 80,-0.2 80,-0.2 79,-0.1 -0.959 51.5-108.5-135.6 158.1 55.5 31.1 44.3 77 120 A T - 0 0 5 78,-1.9 77,-2.6 -2,-0.3 78,-0.2 -0.658 14.5-147.5 -91.0 141.2 55.2 27.6 42.8 78 121 A P S S+ 0 0 49 0, 0.0 2,-0.3 0, 0.0 75,-0.1 0.470 77.8 19.9 -85.5 -4.7 57.8 24.9 43.6 79 122 A E S S- 0 0 69 73,-0.2 2,-0.2 76,-0.1 76,-0.1 -0.966 96.2 -75.1-156.6 161.1 57.7 23.2 40.2 80 123 A N + 0 0 41 -2,-0.3 -76,-1.9 -78,-0.2 2,-0.3 -0.504 61.6 178.1 -61.7 132.6 56.6 23.7 36.6 81 124 A I E -aB 4 151A 0 70,-2.3 70,-3.0 -78,-0.2 2,-0.6 -0.981 31.9-128.2-144.1 153.5 52.8 23.5 36.5 82 125 A M E - B 0 150A 13 -78,-2.4 -76,-0.4 -2,-0.3 2,-0.3 -0.910 24.4-170.9-103.7 122.1 49.8 23.7 34.2 83 126 A L E - B 0 149A 0 66,-2.1 66,-2.7 -2,-0.6 2,-0.3 -0.773 9.1-147.6-105.7 155.7 47.0 26.1 35.2 84 127 A F E +CB 133 148A 14 49,-2.3 49,-2.4 -2,-0.3 2,-0.3 -0.902 15.8 176.7-128.1 153.9 43.6 26.2 33.4 85 128 A R E - B 0 147A 57 62,-1.3 62,-3.0 -2,-0.3 2,-0.4 -0.997 17.1-145.3-158.5 142.2 41.2 29.0 32.8 86 129 A G E - B 0 146A 4 -2,-0.3 2,-0.3 60,-0.2 60,-0.2 -0.923 20.2-178.7-115.9 145.6 37.9 29.6 31.0 87 130 A D E - B 0 145A 9 58,-2.7 58,-1.5 -2,-0.4 -2,-0.0 -0.932 21.4-124.9-137.9 161.9 36.8 32.8 29.2 88 131 A D > - 0 0 78 -2,-0.3 3,-2.4 56,-0.1 4,-0.3 -0.561 45.5 -87.7-100.5 171.3 33.9 34.3 27.3 89 132 A P G > S+ 0 0 23 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.786 120.0 67.0 -49.6 -40.2 34.0 35.8 23.8 90 133 A A G > S+ 0 0 58 1,-0.3 3,-1.1 2,-0.2 7,-0.1 0.662 82.6 79.8 -58.5 -14.8 35.0 39.4 24.9 91 134 A Y G < S+ 0 0 27 -3,-2.4 -1,-0.3 1,-0.3 3,-0.1 0.844 93.6 47.6 -60.8 -34.8 38.3 37.9 26.0 92 135 A L G < S- 0 0 1 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.542 130.6 -71.8 -82.7 -9.0 39.4 38.0 22.3 93 136 A G X> - 0 0 16 -3,-1.1 3,-1.2 -4,-0.3 4,-0.5 -0.468 49.1 -81.9 126.3 152.5 38.2 41.6 21.7 94 137 A T G >4 S+ 0 0 127 1,-0.3 3,-1.4 2,-0.2 4,-0.5 0.843 122.4 69.8 -53.4 -37.6 34.9 43.5 21.3 95 138 A E G 34 S+ 0 0 85 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.879 101.6 43.2 -51.3 -39.5 34.8 42.3 17.7 96 139 A F G X> S+ 0 0 2 -3,-1.2 4,-1.5 -7,-0.2 3,-1.3 0.513 84.6 99.9 -87.0 -5.7 34.2 38.7 18.9 97 140 A Q T << S+ 0 0 72 -3,-1.4 -1,-0.2 -4,-0.5 -7,-0.2 0.902 101.9 16.4 -42.4 -54.7 31.6 39.5 21.6 98 141 A N T 34 S+ 0 0 144 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.1 -0.003 128.7 51.0-113.2 29.0 28.6 38.6 19.3 99 142 A T T <4 S+ 0 0 67 -3,-1.3 12,-0.3 3,-0.0 -2,-0.2 0.529 80.0 79.6-138.2 -12.7 30.4 36.5 16.6 100 143 A L S < S+ 0 0 1 -4,-1.5 8,-2.6 11,-0.1 2,-0.5 0.850 90.5 61.8 -72.9 -30.7 32.6 33.8 18.0 101 144 A L B S-J 107 0C 78 -5,-0.3 6,-0.2 6,-0.2 -1,-0.1 -0.829 72.5-143.7-106.6 129.7 29.6 31.5 18.7 102 145 A N - 0 0 66 4,-2.7 3,-0.2 -2,-0.5 -2,-0.0 -0.198 35.5 -99.2 -72.4 171.6 27.2 30.0 16.2 103 146 A S S S+ 0 0 120 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.736 122.8 49.1 -68.6 -25.7 23.4 29.4 16.8 104 147 A N S S- 0 0 81 2,-0.1 -1,-0.2 428,-0.0 -3,-0.0 0.718 124.1 -97.7 -87.9 -19.9 24.0 25.7 17.6 105 148 A G S S+ 0 0 27 1,-0.3 2,-0.1 -3,-0.2 -2,-0.1 0.436 80.0 128.8 117.4 5.3 26.9 26.3 20.1 106 149 A T - 0 0 40 1,-0.1 -4,-2.7 -5,-0.0 2,-0.7 -0.438 67.2-100.2 -86.7 163.3 29.9 25.6 17.8 107 150 A I B -J 101 0C 6 84,-2.8 2,-0.5 -6,-0.2 -6,-0.2 -0.773 38.7-118.1 -85.1 119.1 32.9 27.9 17.3 108 151 A N > - 0 0 52 -8,-2.6 4,-2.1 -2,-0.7 3,-0.3 -0.486 21.6-144.5 -52.6 108.2 32.4 29.9 14.1 109 152 A K H > S+ 0 0 149 -2,-0.5 4,-1.3 1,-0.2 -1,-0.2 0.742 95.4 55.3 -56.3 -26.7 35.5 28.6 12.2 110 153 A T H > S+ 0 0 109 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.942 107.5 45.1 -71.3 -54.2 35.9 32.1 10.6 111 154 A A H > S+ 0 0 7 -3,-0.3 4,-2.9 -12,-0.3 5,-0.2 0.871 111.4 57.1 -52.7 -37.4 36.2 34.0 13.8 112 155 A F H X S+ 0 0 12 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.893 106.6 47.6 -62.5 -39.3 38.5 31.3 15.0 113 156 A E H X S+ 0 0 106 -4,-1.3 4,-1.4 -5,-0.2 -1,-0.2 0.850 113.4 48.2 -71.6 -33.1 40.8 31.9 12.0 114 157 A K H X S+ 0 0 147 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.916 113.7 46.0 -71.7 -45.2 40.7 35.7 12.7 115 158 A A H X S+ 0 0 0 -4,-2.9 4,-1.8 2,-0.2 5,-0.3 0.834 110.8 53.4 -65.2 -36.0 41.4 35.2 16.4 116 159 A K H X S+ 0 0 69 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.871 111.7 46.0 -66.3 -37.7 44.2 32.8 15.6 117 160 A A H < S+ 0 0 68 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.942 114.2 47.8 -69.9 -45.8 45.7 35.4 13.3 118 161 A K H < S+ 0 0 74 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.722 129.4 18.5 -69.5 -25.7 45.3 38.1 15.9 119 162 A F H >< S+ 0 0 23 -4,-1.8 3,-1.6 -5,-0.1 63,-0.3 0.653 87.6 114.1-120.8 -22.3 46.8 36.2 18.8 120 163 A L T 3< S+ 0 0 58 -4,-2.3 63,-0.1 -5,-0.3 3,-0.1 -0.324 93.1 0.8 -71.7 138.3 48.9 33.2 17.6 121 164 A N T 3 S+ 0 0 119 61,-1.6 2,-0.3 1,-0.2 -1,-0.3 0.792 111.2 112.0 54.1 37.2 52.5 33.4 18.3 122 165 A K < - 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0 0 16 -3,-2.0 -1,-0.1 -4,-0.1 -2,-0.1 0.962 60.3-169.5 -82.1 -56.7 36.5 -3.6 21.5 642 67 D G < - 0 0 58 -4,-0.5 2,-0.3 1,-0.1 -3,-0.1 0.998 17.9-175.2 59.4 69.3 35.2 -5.6 18.5 643 68 D L - 0 0 17 1,-0.1 -1,-0.1 2,-0.0 -2,-0.0 -0.719 23.9-111.1 -93.9 150.0 32.4 -7.4 20.4 644 69 D S > - 0 0 47 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.130 29.3-105.3 -66.9 172.0 30.3 -10.0 18.7 645 70 D K H > S+ 0 0 132 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.860 122.9 50.2 -64.8 -38.7 26.6 -9.5 17.8 646 71 D S H > S+ 0 0 54 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.857 107.1 52.3 -69.4 -40.0 25.8 -11.8 20.7 647 72 D E H > S+ 0 0 8 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.946 111.4 47.0 -62.3 -49.9 28.0 -10.0 23.2 648 73 D K H X S+ 0 0 52 -4,-1.9 4,-3.1 1,-0.2 5,-0.2 0.918 111.0 51.8 -59.2 -41.9 26.3 -6.7 22.4 649 74 D E H X S+ 0 0 91 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.865 110.8 49.7 -63.0 -32.8 22.9 -8.2 22.6 650 75 D A H X S+ 0 0 4 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.889 111.4 47.7 -71.6 -38.0 23.9 -9.6 26.0 651 76 D I H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.927 112.5 48.9 -70.6 -44.9 25.1 -6.2 27.2 652 77 D V H >X S+ 0 0 10 -4,-3.1 4,-0.9 1,-0.2 3,-0.7 0.957 109.2 53.4 -53.4 -52.4 21.9 -4.5 25.9 653 78 D S H >X S+ 0 0 35 -4,-2.3 4,-0.9 1,-0.3 3,-0.7 0.849 106.3 53.6 -55.1 -36.1 19.9 -7.1 27.7 654 79 D Y H 3< S+ 0 0 0 -4,-1.7 4,-0.4 1,-0.2 3,-0.4 0.841 102.8 56.2 -67.8 -37.8 21.7 -6.3 30.9 655 80 D T H << S+ 0 0 24 -4,-1.6 -1,-0.2 -3,-0.7 -2,-0.2 0.617 104.8 54.1 -70.2 -17.5 20.9 -2.6 30.7 656 81 D K H << S+ 0 0 116 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.717 128.9 13.3 -83.4 -28.6 17.2 -3.5 30.5 657 82 D S X + 0 0 48 -4,-0.9 4,-2.1 -3,-0.4 5,-0.3 -0.083 70.0 142.4-146.6 42.3 17.2 -5.6 33.7 658 83 D A H > S+ 0 0 25 -4,-0.4 4,-2.4 1,-0.2 5,-0.2 0.894 79.5 52.9 -49.6 -44.4 20.5 -5.0 35.7 659 84 D S H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.906 108.7 45.8 -60.6 -52.9 18.4 -5.2 39.0 660 85 D E H > S+ 0 0 120 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.904 118.5 44.1 -56.6 -42.2 16.7 -8.5 38.3 661 86 D I H X S+ 0 0 4 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.815 113.9 48.1 -77.7 -33.1 20.0 -10.1 37.1 662 87 D N H X S+ 0 0 15 -4,-2.4 4,-2.2 -5,-0.3 -1,-0.2 0.890 109.9 52.4 -74.9 -39.5 22.1 -8.7 39.9 663 88 D G H X S+ 0 0 29 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.851 107.2 53.8 -60.3 -37.3 19.7 -9.7 42.6 664 89 D K H X S+ 0 0 62 -4,-1.3 4,-1.8 -5,-0.2 -1,-0.2 0.888 108.1 48.8 -70.8 -40.2 19.7 -13.3 41.2 665 90 D L H <>S+ 0 0 0 -4,-1.5 5,-2.8 2,-0.2 6,-0.3 0.932 113.3 46.8 -62.2 -49.3 23.5 -13.5 41.4 666 91 D R H ><5S+ 0 0 113 -4,-2.2 3,-2.1 3,-0.2 -2,-0.2 0.976 111.4 52.2 -51.8 -59.0 23.6 -12.2 45.0 667 92 D Q H 3<5S+ 0 0 127 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.835 117.4 37.0 -49.8 -40.1 20.7 -14.6 46.0 668 93 D N T ><5S- 0 0 52 -4,-1.8 3,-2.2 -5,-0.1 -1,-0.3 0.142 111.5-115.3-106.3 21.6 22.6 -17.7 44.5 669 94 D K T < 5S- 0 0 143 -3,-2.1 -3,-0.2 1,-0.3 -2,-0.1 0.830 71.9 -56.9 52.1 40.5 26.1 -16.6 45.6 670 95 D G T 3 + 0 0 26 -2,-0.5 3,-1.1 1,-0.1 8,-0.2 0.337 49.6 106.6-112.4 2.4 24.4 -19.8 37.8 673 98 D N T 3 S+ 0 0 145 1,-0.3 2,-0.4 7,-0.0 -1,-0.1 0.866 80.5 51.0 -46.3 -45.3 23.7 -23.6 37.3 674 99 D G T 3 S+ 0 0 68 -3,-0.2 -1,-0.3 -6,-0.1 3,-0.1 -0.203 89.8 104.8 -97.4 41.7 20.0 -23.3 38.4 675 100 D F S < S- 0 0 15 -3,-1.1 -3,-0.0 -2,-0.4 0, 0.0 -0.783 82.1 -80.3-114.0 158.1 19.0 -20.4 36.1 676 101 D P > - 0 0 72 0, 0.0 4,-2.0 0, 0.0 3,-0.4 -0.219 40.0-117.5 -50.5 145.5 17.0 -20.3 32.8 677 102 D S H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.905 115.9 61.1 -49.8 -46.5 18.9 -21.4 29.7 678 103 D N H > S+ 0 0 138 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.878 109.9 39.1 -43.7 -51.1 18.3 -17.8 28.4 679 104 D L H > S+ 0 0 14 -3,-0.4 4,-2.7 2,-0.2 5,-0.3 0.968 108.5 57.5 -73.0 -60.2 20.1 -16.3 31.3 680 105 D I H X S+ 0 0 42 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.872 110.7 46.8 -29.8 -56.3 23.1 -18.7 31.7 681 106 D K H X S+ 0 0 133 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.942 111.8 50.5 -60.5 -51.7 24.0 -18.0 28.0 682 107 D Q H X S+ 0 0 30 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.908 111.8 46.6 -51.7 -54.6 23.6 -14.2 28.5 683 108 D V H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.852 109.9 53.3 -57.2 -41.5 25.9 -14.1 31.6 684 109 D E H X S+ 0 0 107 -4,-2.2 4,-1.2 -5,-0.3 -1,-0.2 0.828 110.0 49.3 -67.2 -31.2 28.5 -16.3 30.0 685 110 D L H X S+ 0 0 32 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.855 110.4 51.1 -71.9 -35.6 28.5 -13.8 27.1 686 111 D L H X S+ 0 0 0 -4,-1.8 4,-0.7 2,-0.2 -2,-0.2 0.926 109.6 48.1 -68.4 -46.4 28.9 -11.0 29.6 687 112 D D H < S+ 0 0 45 -4,-2.6 4,-0.3 1,-0.2 3,-0.2 0.806 114.8 48.1 -61.0 -34.3 31.8 -12.5 31.4 688 113 D K H >< S+ 0 0 130 -4,-1.2 3,-2.3 1,-0.2 4,-0.4 0.899 99.0 63.5 -76.1 -42.4 33.5 -13.2 28.1 689 114 D S H >< S+ 0 0 0 -4,-2.3 3,-1.0 1,-0.3 4,-0.4 0.724 91.7 70.6 -58.2 -19.3 33.0 -9.7 26.6 690 115 D F G >< S+ 0 0 0 -4,-0.7 3,-1.0 1,-0.2 -1,-0.3 0.806 82.4 69.0 -68.1 -26.8 35.2 -8.5 29.4 691 116 D N G < S+ 0 0 91 -3,-2.3 -1,-0.2 -4,-0.3 -2,-0.2 0.744 106.2 41.8 -60.9 -24.2 38.3 -10.2 27.8 692 117 D K G < S+ 0 0 97 -3,-1.0 2,-0.6 -4,-0.4 -1,-0.3 0.521 106.5 68.9 -95.6 -9.7 37.9 -7.5 25.1 693 118 D M < + 0 0 0 -3,-1.0 82,-2.2 -4,-0.4 2,-0.3 -0.834 59.1 145.9-119.6 94.7 37.2 -4.6 27.4 694 119 D K B -M 774 0K 90 -2,-0.6 80,-0.2 80,-0.2 79,-0.1 -0.783 48.1-110.6-120.4 162.5 40.1 -3.5 29.5 695 120 D T - 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