==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-FEB-06 2G7K . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,M.R.BALDWIN,G.E.BOLDT,A.CRAWFORD,K.D.JANDA, . 800 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34008.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 531 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 1 0.1 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 . 79 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.6 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 0 0 2 2 0 0 1 3 2 0 0 2 0 0 2 0 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 2 2 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 3 5 2 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 . 3 4 0 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 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 1 A M 0 0 188 0, 0.0 3,-0.2 0, 0.0 86,-0.0 0.000 360.0 360.0 360.0 -52.4 -16.9 28.0 69.0 2 2 A F + 0 0 4 1,-0.3 2,-0.6 85,-0.1 85,-0.0 0.901 360.0 29.5 -63.6 -34.5 -13.3 28.7 70.0 3 3 A V S S- 0 0 14 35,-0.1 2,-1.2 80,-0.1 -1,-0.3 -0.969 83.9-160.4-120.4 105.7 -14.0 32.5 70.2 4 4 A N + 0 0 124 -2,-0.6 2,-0.2 33,-0.2 34,-0.0 -0.559 59.7 31.6 -97.5 75.8 -17.6 32.8 71.3 5 5 A K S S- 0 0 104 -2,-1.2 2,-0.5 2,-0.1 0, 0.0 -0.524 84.5 -95.7 151.1 143.2 -18.7 36.3 70.4 6 6 A Q - 0 0 147 -2,-0.2 2,-0.5 2,-0.0 -2,-0.0 -0.675 36.8-161.1 -80.1 123.8 -17.9 38.9 67.8 7 7 A F - 0 0 12 -2,-0.5 2,-0.4 69,-0.1 76,-0.1 -0.928 5.7-170.5-108.4 128.9 -15.3 41.4 69.0 8 8 A N > - 0 0 41 -2,-0.5 3,-1.6 1,-0.1 68,-0.1 -0.911 28.2-128.0-114.3 143.2 -15.1 44.7 67.2 9 9 A Y T 3 S+ 0 0 16 -2,-0.4 -1,-0.1 1,-0.3 64,-0.1 0.902 107.0 56.8 -58.4 -40.5 -12.2 46.9 68.1 10 10 A K T 3 S+ 0 0 137 -3,-0.1 -1,-0.3 62,-0.1 3,-0.0 0.261 78.8 123.5 -76.3 12.3 -14.5 49.9 68.8 11 11 A D S < S- 0 0 43 -3,-1.6 2,-0.1 1,-0.1 3,-0.1 -0.554 70.4-102.8 -78.0 141.6 -16.5 48.0 71.4 12 12 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.351 38.4-106.1 -63.7 132.7 -16.7 49.7 74.9 13 13 A V - 0 0 51 1,-0.1 6,-0.2 -2,-0.1 117,-0.0 -0.144 33.6-178.8 -54.7 156.6 -14.5 48.2 77.6 14 14 A N - 0 0 58 4,-3.3 5,-0.2 -3,-0.1 -1,-0.1 0.327 43.6-115.4-139.1 -2.2 -16.4 46.1 80.1 15 15 A G S S+ 0 0 0 3,-1.7 4,-0.2 114,-0.2 -2,-0.1 0.412 101.4 66.5 78.4 -1.7 -13.6 45.1 82.5 16 16 A V S S- 0 0 85 2,-0.4 3,-0.1 114,-0.0 -1,-0.1 0.770 120.7 -7.6-113.3 -69.9 -14.1 41.4 81.6 17 17 A D S S+ 0 0 27 1,-0.3 19,-2.1 18,-0.1 2,-0.3 0.329 134.5 46.4-116.3 5.3 -13.2 40.5 78.0 18 18 A I E S+A 35 0A 6 17,-0.2 -4,-3.3 2,-0.1 -3,-1.7 -0.906 79.6 128.5-145.4 111.7 -12.6 44.0 76.6 19 19 A A E -A 34 0A 0 15,-1.6 15,-3.0 -2,-0.3 2,-0.5 -0.995 61.4-100.4-161.6 161.7 -10.5 46.2 78.8 20 20 A Y E -A 33 0A 111 109,-0.5 109,-2.3 -2,-0.3 13,-0.3 -0.784 53.2-175.8 -86.2 130.6 -7.5 48.5 79.0 21 21 A I E -AB 32 128A 0 11,-3.5 11,-2.1 -2,-0.5 2,-0.4 -0.735 24.2-143.1-124.8 174.2 -4.7 46.5 80.5 22 22 A K E - B 0 127A 78 105,-1.4 105,-2.5 -2,-0.2 8,-0.0 -0.989 16.0-136.4-141.1 128.4 -1.1 46.8 81.7 23 23 A I > - 0 0 2 -2,-0.4 3,-2.7 103,-0.2 4,-0.4 -0.734 31.4-120.9 -84.7 101.6 1.6 44.1 81.3 24 24 A P T 3 S+ 0 0 30 0, 0.0 101,-0.1 0, 0.0 -1,-0.0 -0.156 99.0 32.6 -47.5 138.1 3.4 43.9 84.5 25 25 A N T 3 S+ 0 0 104 2,-0.1 3,-0.2 -3,-0.0 98,-0.1 -0.111 91.0 91.3 103.2 -26.0 7.1 44.7 83.9 26 26 A A S < S- 0 0 26 -3,-2.7 2,-0.8 1,-0.2 3,-0.3 0.757 79.8-166.3 -64.5 -20.1 6.4 47.1 81.1 27 27 A G + 0 0 57 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 -0.610 60.1 10.3 79.8-106.5 6.4 49.4 84.1 28 28 A Q S S+ 0 0 186 -2,-0.8 -1,-0.2 -3,-0.2 -2,-0.0 0.206 88.1 140.0 -96.2 14.1 5.0 52.9 83.5 29 29 A M - 0 0 22 -3,-0.3 3,-0.1 -6,-0.1 21,-0.0 -0.116 59.4-110.6 -51.0 156.8 3.6 52.0 80.0 30 30 A Q - 0 0 167 1,-0.1 -1,-0.1 -8,-0.0 -9,-0.1 -0.631 46.4 -87.0 -87.6 154.5 0.2 53.6 79.5 31 31 A P - 0 0 52 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.190 41.4-151.2 -60.9 155.6 -2.7 51.0 79.3 32 32 A V E -A 21 0A 11 -11,-2.1 -11,-3.5 -3,-0.1 2,-0.7 -0.934 22.0-108.9-126.4 150.3 -3.6 49.4 76.1 33 33 A K E +A 20 0A 16 -2,-0.3 -13,-0.3 -13,-0.3 2,-0.2 -0.720 45.8 176.4 -84.3 113.6 -6.9 48.0 74.9 34 34 A A E -A 19 0A 0 -15,-3.0 -15,-1.6 -2,-0.7 2,-0.4 -0.634 20.8-140.7-112.7 170.2 -6.9 44.2 74.9 35 35 A F E -AC 18 43A 0 8,-1.9 8,-2.6 -2,-0.2 2,-1.1 -0.997 8.3-142.7-136.8 130.2 -9.4 41.5 74.2 36 36 A K E + C 0 42A 46 -19,-2.1 6,-0.2 -2,-0.4 3,-0.1 -0.774 24.1 173.7 -92.2 95.5 -9.9 38.2 76.0 37 37 A I E - 0 0 5 -2,-1.1 2,-0.3 4,-0.8 -33,-0.2 0.441 65.9 -2.0 -82.6 0.1 -10.8 35.8 73.1 38 38 A H E > S- C 0 41A 51 3,-1.2 3,-3.1 -35,-0.1 -1,-0.2 -0.917 97.2 -62.3 178.9 154.7 -10.8 32.8 75.3 39 39 A N T 3 S+ 0 0 92 1,-0.3 101,-0.1 -2,-0.3 3,-0.1 -0.285 125.5 1.1 -50.7 120.5 -10.1 31.5 78.8 40 40 A K T 3 S+ 0 0 32 99,-0.2 102,-2.4 1,-0.1 101,-1.6 0.386 114.6 101.1 77.9 0.5 -6.4 32.3 79.4 41 41 A I E < +Cd 38 142A 0 -3,-3.1 -3,-1.2 100,-0.2 -4,-0.8 -0.951 44.1 175.1-126.2 123.5 -5.9 34.0 76.0 42 42 A W E -Cd 36 143A 0 100,-2.6 102,-2.2 -2,-0.5 2,-0.4 -0.817 17.2-147.5-119.9 160.4 -5.8 37.7 75.2 43 43 A V E -Cd 35 144A 0 -8,-2.6 -8,-1.9 -2,-0.3 102,-0.2 -0.991 4.6-167.6-130.7 125.4 -5.1 39.7 72.1 44 44 A I E - d 0 145A 0 100,-3.1 2,-1.5 -2,-0.4 102,-1.0 -0.941 11.4-155.2-111.4 108.7 -3.5 43.2 72.1 45 45 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 100,-0.1 -0.152 59.4 106.3 -76.0 44.7 -3.9 44.8 68.6 46 46 A E E S- 0 0 32 -2,-1.5 100,-1.7 100,-0.1 2,-0.4 -0.815 81.6-100.0-121.1 163.0 -0.8 47.0 69.1 47 47 A R E - d 0 146A 11 22,-0.3 2,-1.5 -2,-0.3 101,-0.2 -0.672 54.6-103.3 -77.8 132.1 2.7 47.1 67.7 48 48 A D + 0 0 0 99,-0.8 101,-0.2 98,-0.7 4,-0.2 -0.403 67.6 141.8 -65.4 90.3 4.8 45.5 70.4 49 49 A T + 0 0 39 -2,-1.5 -1,-0.2 99,-0.1 -2,-0.1 -0.166 66.0 54.7-117.4 36.7 6.5 48.4 72.0 50 50 A F S S+ 0 0 35 -21,-0.0 -2,-0.1 -23,-0.0 -21,-0.1 0.639 83.3 67.2-133.9 -50.3 6.2 47.0 75.6 51 51 A T S S+ 0 0 12 1,-0.2 -2,-0.1 4,-0.1 5,-0.1 0.887 112.2 34.8 -47.5 -45.0 7.6 43.5 76.1 52 52 A N > - 0 0 34 3,-0.2 3,-1.0 -4,-0.2 -1,-0.2 -0.957 67.8-156.6-119.8 124.4 11.2 44.8 75.5 53 53 A P G > S+ 0 0 108 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.925 93.8 60.3 -57.2 -52.6 12.3 48.4 76.6 54 54 A E G 3 S+ 0 0 178 1,-0.3 2,-0.3 2,-0.1 3,-0.2 0.676 102.7 57.3 -53.2 -18.5 15.1 48.6 74.1 55 55 A E G < + 0 0 73 -3,-1.0 -1,-0.3 1,-0.2 -3,-0.2 -0.450 64.9 136.0-113.7 58.4 12.5 48.2 71.4 56 56 A G < + 0 0 48 -3,-0.7 2,-0.3 -2,-0.3 -1,-0.2 0.516 62.5 42.9 -82.9 -7.8 10.3 51.2 72.3 57 57 A D S S- 0 0 88 -3,-0.2 2,-0.9 2,-0.1 92,-0.3 -0.994 71.1-127.7-144.8 153.8 9.7 52.4 68.8 58 58 A L 0 0 27 -2,-0.3 7,-0.1 8,-0.1 8,-0.1 -0.276 360.0 360.0 -89.3 47.1 8.9 51.3 65.3 59 59 A N 0 0 148 -2,-0.9 -2,-0.1 6,-0.1 90,-0.1 -0.918 360.0 360.0-109.2 360.0 11.9 53.2 63.8 60 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 61 69 A V 0 0 49 0, 0.0 2,-0.3 0, 0.0 295,-0.0 0.000 360.0 360.0 360.0 152.2 14.2 39.7 54.5 62 70 A S - 0 0 31 2,-0.0 2,-0.4 91,-0.0 297,-0.1 -0.951 360.0-150.5-159.8 139.8 12.5 42.3 56.8 63 71 A Y - 0 0 46 -2,-0.3 88,-1.4 340,-0.0 89,-0.5 -0.920 11.3-170.5-117.6 139.1 9.7 44.8 56.4 64 72 A Y B +H 150 0B 127 -2,-0.4 2,-0.1 86,-0.2 86,-0.1 -0.975 18.4 151.9-129.7 144.3 9.3 48.1 58.2 65 73 A D > - 0 0 38 84,-0.6 3,-1.9 -2,-0.4 -6,-0.1 -0.573 23.3-164.4-170.3 96.4 6.4 50.6 58.4 66 74 A S T 3 S+ 0 0 71 1,-0.3 -8,-0.1 -2,-0.1 -7,-0.1 0.727 92.7 59.6 -60.2 -19.1 5.9 52.8 61.4 67 75 A T T > S+ 0 0 83 -9,-0.0 3,-0.9 -3,-0.0 4,-0.3 0.629 78.6 117.4 -85.4 -12.8 2.4 53.4 60.3 68 76 A Y T < S+ 0 0 3 -3,-1.9 -21,-0.1 1,-0.2 -3,-0.1 -0.310 83.3 2.4 -63.4 135.5 1.3 49.8 60.3 69 77 A L T 3 S+ 0 0 3 -23,-0.1 -22,-0.3 1,-0.1 -1,-0.2 0.903 94.6 120.2 57.7 46.5 -1.5 48.8 62.7 70 78 A S < + 0 0 68 -3,-0.9 2,-0.3 -24,-0.1 -2,-0.1 0.689 51.3 74.3-109.5 -27.7 -1.9 52.4 63.9 71 79 A T S >> S- 0 0 68 -4,-0.3 4,-2.5 1,-0.1 3,-1.0 -0.642 81.3-125.5 -89.8 146.7 -5.6 53.1 62.9 72 80 A D H 3> S+ 0 0 80 1,-0.3 4,-2.5 -2,-0.3 5,-0.1 0.896 113.0 59.5 -53.8 -41.1 -8.5 51.6 64.9 73 81 A N H 3> S+ 0 0 108 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.856 107.4 45.9 -56.6 -35.5 -9.8 50.1 61.6 74 82 A E H <> S+ 0 0 48 -3,-1.0 4,-3.0 2,-0.2 5,-0.2 0.956 109.4 52.6 -71.5 -49.5 -6.6 48.3 61.3 75 83 A K H X S+ 0 0 22 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.839 110.4 51.9 -54.4 -30.9 -6.6 47.1 64.9 76 84 A D H X S+ 0 0 39 -4,-2.5 4,-2.2 -5,-0.3 5,-0.2 0.986 109.9 44.5 -68.9 -57.8 -10.1 45.9 64.1 77 85 A N H X S+ 0 0 42 -4,-2.3 4,-2.1 1,-0.3 -2,-0.2 0.815 113.5 53.9 -55.1 -32.9 -9.1 43.9 61.0 78 86 A Y H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.925 106.6 50.0 -68.2 -45.4 -6.2 42.6 63.0 79 87 A L H X S+ 0 0 0 -4,-2.2 4,-1.8 -5,-0.2 -2,-0.2 0.873 114.0 46.3 -59.6 -38.8 -8.4 41.4 65.8 80 88 A K H X S+ 0 0 50 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.868 111.0 51.2 -74.6 -36.4 -10.6 39.6 63.3 81 89 A G H X S+ 0 0 1 -4,-2.1 4,-2.4 -5,-0.2 5,-0.2 0.992 112.1 45.6 -63.2 -58.4 -7.7 38.0 61.4 82 90 A V H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.3 -2,-0.2 0.888 114.4 49.4 -50.8 -44.9 -6.2 36.6 64.6 83 91 A T H X S+ 0 0 26 -4,-1.8 4,-2.2 -5,-0.3 -1,-0.3 0.912 108.8 52.8 -62.7 -41.5 -9.5 35.4 65.7 84 92 A K H X S+ 0 0 29 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.886 108.8 49.7 -62.8 -39.9 -10.2 33.8 62.3 85 93 A L H X S+ 0 0 0 -4,-2.4 4,-3.5 2,-0.2 5,-0.3 0.929 106.9 53.7 -67.3 -42.8 -6.9 31.9 62.4 86 94 A F H X S+ 0 0 0 -4,-2.1 4,-3.6 1,-0.2 5,-0.2 0.946 110.1 48.6 -55.3 -47.3 -7.5 30.5 65.9 87 95 A E H X S+ 0 0 27 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.905 111.3 50.3 -58.2 -41.8 -10.8 29.2 64.7 88 96 A R H < S+ 0 0 4 -4,-2.1 3,-0.4 2,-0.2 4,-0.4 0.952 113.7 44.2 -62.7 -47.2 -9.1 27.7 61.7 89 97 A I H >< S+ 0 0 0 -4,-3.5 3,-1.4 1,-0.2 6,-0.3 0.929 113.4 51.9 -63.5 -41.8 -6.5 26.1 63.9 90 98 A Y H 3< S+ 0 0 66 -4,-3.6 -1,-0.2 -5,-0.3 6,-0.2 0.757 95.2 70.2 -66.9 -24.9 -9.1 24.9 66.4 91 99 A S T 3< S+ 0 0 64 -4,-1.7 2,-0.4 -3,-0.4 -1,-0.3 0.625 88.6 74.7 -69.7 -13.0 -11.2 23.3 63.6 92 100 A T S <> S- 0 0 15 -3,-1.4 4,-3.7 -4,-0.4 5,-0.3 -0.808 86.9-127.8 -99.7 144.0 -8.6 20.6 63.2 93 101 A D H > S+ 0 0 81 -2,-0.4 4,-3.0 1,-0.2 5,-0.1 0.906 113.0 51.3 -53.4 -44.8 -8.3 17.8 65.9 94 102 A L H > S+ 0 0 7 2,-0.2 4,-3.4 1,-0.2 -1,-0.2 0.959 113.8 42.8 -56.9 -53.6 -4.7 18.5 66.2 95 103 A G H > S+ 0 0 0 -6,-0.3 4,-3.1 2,-0.2 5,-0.3 0.875 112.1 53.7 -61.8 -40.2 -5.3 22.3 66.6 96 104 A R H X S+ 0 0 109 -4,-3.7 4,-1.4 -7,-0.3 -1,-0.2 0.930 113.4 44.6 -60.6 -42.0 -8.2 21.5 69.0 97 105 A M H X S+ 0 0 80 -4,-3.0 4,-2.4 -5,-0.3 -2,-0.2 0.942 113.6 49.1 -66.6 -47.4 -5.7 19.4 70.9 98 106 A L H X S+ 0 0 0 -4,-3.4 4,-2.1 1,-0.2 -2,-0.2 0.929 111.4 48.1 -57.9 -50.4 -2.9 22.0 70.8 99 107 A L H X S+ 0 0 1 -4,-3.1 4,-1.9 1,-0.2 -1,-0.2 0.831 111.4 53.1 -62.1 -30.2 -5.1 24.9 71.9 100 108 A T H X S+ 0 0 62 -4,-1.4 4,-1.6 -5,-0.3 -1,-0.2 0.922 106.5 50.2 -70.6 -44.5 -6.4 22.7 74.7 101 109 A S H X S+ 0 0 8 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.906 110.0 53.6 -58.5 -41.7 -2.9 21.8 76.0 102 110 A I H < S+ 0 0 0 -4,-2.1 3,-0.5 1,-0.2 -2,-0.2 0.922 107.3 47.5 -60.8 -48.2 -2.2 25.6 76.0 103 111 A V H < S+ 0 0 20 -4,-1.9 -1,-0.2 1,-0.2 3,-0.2 0.815 113.6 50.0 -64.7 -28.2 -5.2 26.6 78.1 104 112 A R H < S+ 0 0 92 -4,-1.6 2,-1.7 1,-0.2 -1,-0.2 0.699 89.8 86.0 -80.9 -20.8 -4.3 23.8 80.6 105 113 A G < + 0 0 0 -4,-1.2 -1,-0.2 -3,-0.5 68,-0.1 -0.233 59.6 174.2 -78.6 49.1 -0.7 25.0 80.7 106 114 A I - 0 0 20 -2,-1.7 3,-0.1 -3,-0.2 35,-0.1 -0.364 45.5-104.1 -53.3 128.7 -1.2 27.5 83.5 107 115 A P - 0 0 1 0, 0.0 65,-0.2 0, 0.0 14,-0.1 -0.394 49.3 -97.5 -58.4 136.4 2.3 28.7 84.3 108 116 A F - 0 0 1 63,-2.9 2,-1.6 115,-0.3 13,-0.2 -0.144 23.7-117.2 -60.0 150.3 3.4 27.1 87.6 109 117 A W + 0 0 15 1,-0.2 10,-1.0 11,-0.1 3,-0.3 -0.569 61.4 138.6 -87.6 71.4 3.1 28.9 90.9 110 118 A G B +i 119 0C 13 -2,-1.6 10,-0.2 1,-0.2 -1,-0.2 -0.161 29.1 109.6-109.1 39.0 6.8 28.8 91.8 111 119 A G + 0 0 24 8,-3.1 9,-0.2 2,-0.0 -1,-0.2 0.632 52.9 97.7 -87.3 -14.7 7.1 32.4 93.2 112 120 A S - 0 0 30 7,-0.4 7,-0.1 -3,-0.3 3,-0.1 -0.383 50.0-166.6 -78.3 151.0 7.6 31.4 96.8 113 121 A T S S+ 0 0 144 1,-0.1 2,-0.9 -2,-0.1 -1,-0.1 0.491 79.8 81.7-105.6 -12.1 11.0 31.2 98.7 114 122 A I S > S- 0 0 76 1,-0.1 3,-3.9 3,-0.0 -1,-0.1 -0.828 77.0-150.6 -96.4 95.7 9.2 29.4 101.5 115 123 A D T 3 S+ 0 0 96 -2,-0.9 -1,-0.1 1,-0.3 170,-0.0 0.580 94.3 58.4 -44.5 -15.7 9.0 25.8 100.2 116 124 A T T 3 S+ 0 0 51 170,-0.1 171,-2.9 171,-0.1 172,-1.3 0.436 98.1 74.8 -96.8 0.5 5.9 25.2 102.2 117 125 A E E < - 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0 0 26 -2,-0.9 2,-1.9 -171,-0.3 5,-0.2 -0.641 9.6-149.8 -81.2 95.8 59.2 -0.5 41.9 692 303 B I + 0 0 76 -2,-1.2 -169,-0.4 1,-0.1 -1,-0.1 -0.443 68.0 86.9 -68.6 84.4 59.0 -4.2 42.8 693 304 B G > - 0 0 19 -2,-1.9 3,-1.5 3,-0.2 -1,-0.1 -0.154 59.0-158.3 176.8 75.7 56.7 -5.4 40.0 694 305 B T T 3 S+ 0 0 150 1,-0.3 -2,-0.1 0, 0.0 -3,-0.0 0.566 75.3 97.3 -36.2 -18.5 58.2 -6.4 36.6 695 306 B T T 3 S- 0 0 115 2,-0.0 -1,-0.3 -3,-0.0 2,-0.2 0.671 104.0 -34.3 -51.6 -17.4 54.8 -5.7 35.0 696 307 B A S < S- 0 0 41 -3,-1.5 -3,-0.2 -5,-0.2 2,-0.2 -0.867 80.4 -59.4-172.9-154.3 56.1 -2.3 34.1 697 308 B S > - 0 0 57 -2,-0.2 4,-1.6 1,-0.1 5,-0.2 -0.557 38.7-112.3-109.2 174.2 58.4 0.6 35.1 698 309 B L H > S+ 0 0 35 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.889 118.1 52.1 -72.9 -39.6 58.6 3.0 38.1 699 310 B Q H > S+ 0 0 139 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.841 107.8 54.1 -64.9 -33.7 57.6 5.9 35.9 700 311 B Y H > S+ 0 0 126 2,-0.2 4,-1.3 1,-0.2 3,-0.3 0.983 110.1 41.8 -64.5 -61.2 54.6 4.1 34.5 701 312 B M H X S+ 0 0 9 -4,-1.6 4,-2.0 1,-0.3 5,-0.3 0.849 112.8 55.1 -55.8 -39.0 52.9 3.2 37.9 702 313 B K H X S+ 0 0 36 -4,-1.9 4,-1.7 1,-0.2 -1,-0.3 0.906 107.7 51.6 -61.5 -38.3 53.7 6.6 39.2 703 314 B N H < S+ 0 0 68 -4,-1.5 4,-0.4 -3,-0.3 -1,-0.2 0.748 106.7 53.1 -70.7 -25.4 51.9 8.0 36.2 704 315 B V H >X S+ 0 0 15 -4,-1.3 3,-2.3 -3,-0.3 4,-1.9 0.984 113.8 39.6 -72.9 -58.3 48.8 5.8 36.8 705 316 B F H 3X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.3 6,-0.4 0.814 106.1 68.7 -58.7 -29.9 48.3 6.9 40.4 706 317 B K H 3<>S+ 0 0 50 -4,-1.7 5,-1.1 -5,-0.3 -1,-0.3 0.764 108.6 37.5 -59.4 -24.0 49.2 10.4 39.2 707 318 B E H X45S+ 0 0 96 -3,-2.3 3,-0.7 -4,-0.4 -2,-0.2 0.794 112.1 56.9 -95.9 -36.4 45.9 10.2 37.3 708 319 B K H 3<5S+ 0 0 5 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.989 119.3 30.8 -57.1 -63.4 43.9 8.3 40.0 709 320 B Y T 3<5S- 0 0 6 -4,-2.2 -1,-0.3 -31,-0.1 -2,-0.1 0.281 107.8-127.6 -79.4 11.8 44.5 10.9 42.7 710 321 B L T < 5 - 0 0 60 -3,-0.7 12,-0.3 -5,-0.2 -3,-0.2 0.871 45.6-177.0 39.9 49.4 44.7 13.6 40.0 711 322 B L < - 0 0 2 -5,-1.1 2,-0.4 -6,-0.4 10,-0.2 -0.039 23.8-123.0 -69.8 173.5 48.0 14.7 41.4 712 323 B S E -G 720 0P 35 8,-2.2 8,-2.3 0, 0.0 2,-0.5 -0.979 19.3-160.6-122.9 133.4 50.2 17.6 40.3 713 324 B E E -G 719 0P 90 -2,-0.4 6,-0.2 6,-0.2 4,-0.1 -0.959 11.0-140.2-120.8 122.1 53.8 17.2 39.2 714 325 B D > - 0 0 59 4,-2.0 3,-2.0 -2,-0.5 4,-0.2 -0.285 42.4 -92.8 -70.4 164.3 56.4 20.0 39.1 715 326 B T T 3 S+ 0 0 157 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.683 127.1 66.0 -52.3 -16.1 58.8 20.1 36.2 716 327 B S T 3 S- 0 0 104 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.087 117.6-110.3 -94.1 22.0 61.1 18.1 38.5 717 328 B G S < S+ 0 0 34 -3,-2.0 2,-0.3 1,-0.2 -2,-0.1 0.546 72.0 143.3 63.6 6.4 58.8 15.1 38.5 718 329 B K - 0 0 123 -4,-0.2 -4,-2.0 1,-0.0 2,-0.3 -0.588 44.0-133.1 -80.7 139.7 57.9 15.7 42.1 719 330 B F E +G 713 0P 5 -37,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.710 27.9 168.5 -97.5 146.2 54.3 15.0 43.1 720 331 B S E -G 712 0P 55 -8,-2.3 -8,-2.2 -2,-0.3 2,-0.6 -0.993 35.2-116.0-154.3 146.5 51.9 17.2 45.1 721 332 B V - 0 0 18 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.1 -0.752 28.3-145.8 -86.8 118.7 48.2 17.3 46.0 722 333 B D > - 0 0 61 -2,-0.6 4,-1.4 -12,-0.3 5,-0.2 -0.756 5.0-144.3 -87.7 123.3 46.5 20.5 44.7 723 334 B K H >> S+ 0 0 63 -2,-0.5 4,-2.4 2,-0.2 3,-1.3 0.942 99.0 47.5 -48.5 -60.2 43.8 21.8 46.9 724 335 B L H 3> S+ 0 0 95 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.937 114.0 46.8 -48.0 -56.7 41.5 22.9 44.1 725 336 B K H 3> S+ 0 0 77 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.674 111.5 54.5 -61.9 -17.5 41.9 19.6 42.2 726 337 B F H X>S+ 0 0 110 -4,-3.7 4,-4.2 -5,-0.2 5,-1.5 0.962 110.5 50.8 -63.6 -50.4 33.1 16.6 46.0 732 343 B M H 3X>S+ 0 0 42 -4,-1.5 5,-2.0 -5,-0.3 4,-0.7 0.941 113.6 45.4 -51.4 -50.9 32.5 14.5 42.9 733 344 B L H 3<5S+ 0 0 1 -4,-3.2 -1,-0.3 1,-0.2 -2,-0.2 0.731 130.2 20.6 -67.3 -23.8 33.1 11.3 44.9 734 345 B T H <<5S+ 0 0 5 -4,-1.6 -2,-0.2 -3,-0.6 -3,-0.2 0.696 130.9 31.4-120.9 -23.5 31.0 12.3 47.9 735 346 B E H <5S+ 0 0 78 -4,-4.2 -3,-0.2 -5,-0.3 3,-0.1 0.612 124.8 35.8-111.4 -18.4 28.5 15.0 47.0 736 347 B I T < - 0 0 5 -2,-1.8 4,-1.6 -3,-0.1 3,-0.4 -0.973 67.5-119.6-135.8 151.4 24.8 9.9 45.5 739 350 B E H >> S+ 0 0 7 -86,-2.9 4,-2.3 -2,-0.3 3,-0.6 0.937 116.1 55.4 -51.3 -51.7 21.8 7.7 45.5 740 351 B D H 3> S+ 0 0 48 -86,-2.7 4,-1.3 1,-0.2 -1,-0.3 0.887 105.8 53.7 -48.5 -44.2 19.5 10.7 45.6 741 352 B N H 3> S+ 0 0 41 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.847 107.1 47.7 -63.9 -38.2 21.3 12.1 42.5 742 353 B F H S+ 0 0 0 -4,-1.6 4,-3.4 -3,-0.6 5,-0.5 0.935 105.1 59.5 -68.2 -43.9 20.8 9.0 40.3 743 354 B V H X>S+ 0 0 13 -4,-2.3 4,-1.5 1,-0.2 5,-1.4 0.868 107.5 49.7 -48.8 -36.6 17.2 8.9 41.3 744 355 B N H <5S+ 0 0 72 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.949 112.8 43.8 -68.2 -51.5 17.2 12.4 39.8 745 356 B F H <5S+ 0 0 84 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.942 118.8 42.2 -60.2 -51.4 18.9 11.3 36.5 746 357 B F H <5S- 0 0 19 -4,-3.4 -1,-0.2 -5,-0.1 -2,-0.2 0.816 100.0-141.8 -64.6 -29.9 16.8 8.1 36.1 747 358 B K T << + 0 0 130 -4,-1.5 2,-0.3 -5,-0.5 -3,-0.2 0.933 48.6 146.8 66.0 47.1 13.8 10.1 37.1 748 359 B V < - 0 0 1 -5,-1.4 2,-0.2 -6,-0.2 -1,-0.2 -0.735 54.4-105.0-110.1 160.7 12.4 7.2 39.0 749 360 B I + 0 0 3 -2,-0.3 -139,-0.4 -141,-0.1 2,-0.3 -0.605 52.3 156.5 -83.1 147.8 10.4 7.1 42.2 750 361 B N - 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