==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, TOXIN/PROTEIN TRANSPORT 11-DEC-08 3FIE . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE F; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR R.AGARWAL,S.SWAMINATHAN . 877 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35879.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 566 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 12.4 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 . 12 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 67 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 210 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 1 1 4 0 0 0 2 4 0 0 0 2 0 0 2 0 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 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 . 6 6 7 5 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 ANTIPARALLEL BRIDGES PER LADDER . 7 1 1 0 0 0 0 0 2 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 2 A P 0 0 114 0, 0.0 104,-0.1 0, 0.0 103,-0.0 0.000 360.0 360.0 360.0 94.9 33.7 -9.6 -15.1 2 3 A V - 0 0 23 102,-0.3 2,-0.5 1,-0.1 106,-0.1 -0.205 360.0-120.7 -61.9 151.5 35.3 -9.2 -18.5 3 4 A V - 0 0 107 2,-0.0 2,-0.5 0, 0.0 37,-0.4 -0.818 19.8-152.9 -96.5 128.0 38.7 -7.6 -18.8 4 5 A I - 0 0 25 -2,-0.5 2,-0.4 35,-0.1 35,-0.2 -0.857 11.6-139.7-101.2 131.8 39.0 -4.5 -20.9 5 6 A N - 0 0 46 33,-2.4 2,-0.3 -2,-0.5 31,-0.0 -0.730 11.4-143.3 -92.1 138.8 42.4 -3.7 -22.4 6 7 A S - 0 0 74 -2,-0.4 2,-0.3 86,-0.0 82,-0.1 -0.796 24.5-178.3-101.6 145.0 43.6 -0.1 -22.5 7 8 A F - 0 0 17 -2,-0.3 2,-0.4 77,-0.1 84,-0.1 -0.949 33.0-146.6-143.4 162.5 45.6 1.2 -25.5 8 9 A N > - 0 0 67 -2,-0.3 3,-2.0 1,-0.1 76,-0.1 -0.935 38.4-122.2-117.6 140.1 47.5 4.1 -27.1 9 10 A Y T 3 S+ 0 0 23 -2,-0.4 -1,-0.1 1,-0.3 72,-0.0 0.840 113.0 50.8 -56.6 -28.5 47.0 4.0 -30.8 10 11 A N T 3 S+ 0 0 120 70,-0.0 -1,-0.3 -3,-0.0 3,-0.1 0.338 74.5 128.1 -92.7 6.5 50.8 3.8 -31.0 11 12 A D S < S- 0 0 42 -3,-2.0 3,-0.1 1,-0.1 -4,-0.0 -0.380 70.9 -97.2 -60.3 139.6 51.4 0.9 -28.6 12 13 A P - 0 0 101 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.177 38.8 -97.7 -60.1 153.1 53.6 -1.7 -30.4 13 14 A V + 0 0 42 1,-0.1 6,-0.2 -3,-0.1 127,-0.0 -0.381 40.5 173.6 -65.8 146.0 52.2 -4.7 -32.1 14 15 A N - 0 0 75 4,-2.5 5,-0.2 -3,-0.1 -1,-0.1 0.257 42.7-122.8-140.0 9.4 52.4 -7.9 -30.0 15 16 A D S S+ 0 0 55 3,-1.7 4,-0.1 1,-0.2 -2,-0.1 0.404 100.1 69.7 62.1 -3.8 50.4 -10.5 -32.0 16 17 A D S S- 0 0 87 2,-0.3 -1,-0.2 21,-0.0 3,-0.1 0.836 121.4 -6.2-105.6 -59.4 48.1 -10.9 -29.0 17 18 A T S S+ 0 0 19 1,-0.2 20,-2.3 19,-0.1 2,-0.4 0.413 133.1 49.4-116.8 -6.2 45.9 -7.8 -28.5 18 19 A I E S+A 36 0A 4 18,-0.2 -4,-2.5 2,-0.0 -3,-1.7 -0.967 71.4 116.9-139.4 121.1 47.5 -5.6 -31.1 19 20 A L E -A 35 0A 2 16,-1.7 16,-3.8 -2,-0.4 2,-0.5 -0.943 62.4 -75.0-164.9-179.9 48.2 -6.6 -34.7 20 21 A Y E +AB 34 139A 77 119,-1.4 119,-2.2 -2,-0.3 2,-0.3 -0.818 47.8 178.8 -98.2 130.1 47.3 -5.9 -38.3 21 22 A M E -AB 33 138A 0 12,-2.8 12,-2.3 -2,-0.5 2,-0.3 -0.932 24.9-123.5-130.9 150.4 43.9 -7.1 -39.5 22 23 A Q - 0 0 6 115,-2.6 115,-0.2 -2,-0.3 10,-0.1 -0.722 30.3-113.6 -94.1 143.5 41.9 -6.9 -42.8 23 24 A I > - 0 0 4 8,-0.4 3,-2.1 3,-0.3 8,-0.1 -0.554 43.8-100.3 -72.3 133.3 38.5 -5.3 -43.0 24 25 A P T 3 S+ 0 0 5 0, 0.0 -1,-0.1 0, 0.0 112,-0.1 -0.288 108.8 20.5 -57.0 139.0 35.8 -8.0 -43.8 25 26 A Y T 3 S+ 0 0 13 26,-0.1 809,-0.4 -3,-0.1 3,-0.1 0.324 112.9 78.2 84.5 -6.3 34.8 -8.0 -47.5 26 27 A E < + 0 0 37 -3,-2.1 5,-0.4 1,-0.1 -3,-0.3 -0.266 50.7 117.4-126.2 45.5 38.1 -6.2 -48.4 27 28 A E > + 0 0 12 1,-0.2 3,-2.5 2,-0.1 -1,-0.1 0.915 67.8 62.7 -76.9 -45.1 40.6 -9.1 -48.3 28 29 A K T 3 S+ 0 0 106 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.625 90.6 67.5 -56.5 -16.6 41.5 -8.9 -52.0 29 30 A S T 3 S- 0 0 46 -3,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.718 94.4-144.6 -76.3 -19.2 42.9 -5.3 -51.5 30 31 A K < + 0 0 147 -3,-2.5 2,-0.3 1,-0.3 -2,-0.1 0.570 51.7 140.0 64.7 10.0 45.6 -7.0 -49.3 31 32 A K - 0 0 122 -5,-0.4 -8,-0.4 -8,-0.1 2,-0.3 -0.653 33.2-167.0 -84.1 139.7 45.5 -3.9 -47.1 32 33 A Y - 0 0 32 -2,-0.3 2,-0.3 -10,-0.1 -10,-0.2 -0.833 3.0-156.3-122.5 159.7 45.7 -4.4 -43.3 33 34 A Y E -A 21 0A 48 -12,-2.3 -12,-2.8 -2,-0.3 2,-0.4 -0.938 32.8 -92.3-135.1 156.9 45.0 -2.0 -40.5 34 35 A K E -A 20 0A 21 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.575 48.3-166.4 -73.2 124.0 46.2 -1.8 -36.8 35 36 A A E -A 19 0A 0 -16,-3.8 -16,-1.7 -2,-0.4 2,-0.4 -0.881 10.5-159.7-116.4 149.5 43.6 -3.6 -34.7 36 37 A F E -AC 18 44A 0 8,-2.1 8,-1.7 -2,-0.3 2,-0.9 -0.989 17.9-133.2-129.0 128.7 43.1 -3.6 -30.9 37 38 A E E - C 0 43A 16 -20,-2.3 6,-0.3 -2,-0.4 -32,-0.2 -0.721 19.4-175.5 -85.0 107.6 41.3 -6.3 -28.8 38 39 A I E S- 0 0 0 4,-1.5 -33,-2.4 -2,-0.9 2,-0.3 0.867 73.4 -16.8 -67.7 -38.0 39.1 -4.3 -26.4 39 40 A M E > S- C 0 42A 0 3,-1.4 3,-3.1 -35,-0.2 -1,-0.3 -0.951 103.6 -53.3-162.5 156.3 38.0 -7.5 -24.7 40 41 A R T 3 S+ 0 0 148 -37,-0.4 3,-0.1 -2,-0.3 110,-0.1 -0.100 126.7 2.6 -44.7 123.7 38.1 -11.2 -25.6 41 42 A N T 3 S+ 0 0 17 108,-0.1 111,-2.8 1,-0.1 110,-2.0 0.430 111.5 101.7 76.9 3.7 36.5 -11.8 -29.1 42 43 A V E < +Cd 39 152A 0 -3,-3.1 -4,-1.5 109,-0.2 -3,-1.4 -0.954 48.3 174.7-123.1 112.8 35.9 -8.0 -29.5 43 44 A W E -Cd 37 153A 0 109,-2.8 111,-2.7 -2,-0.5 2,-0.4 -0.732 16.0-149.9-114.0 162.5 38.3 -6.1 -31.7 44 45 A I E -Cd 36 154A 0 -8,-1.7 -8,-2.1 -2,-0.3 111,-0.2 -0.994 9.7-169.1-139.0 133.2 38.4 -2.5 -33.0 45 46 A I E - d 0 155A 0 109,-2.6 2,-2.8 -2,-0.4 111,-0.7 -0.962 20.5-147.7-115.7 103.6 39.8 -1.0 -36.2 46 47 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 109,-0.1 -0.354 61.1 110.6 -73.4 63.8 39.8 2.8 -35.7 47 48 A E E S- 0 0 26 -2,-2.8 109,-2.5 109,-0.1 -2,-0.1 -0.928 79.5 -87.8-134.1 157.2 39.2 3.4 -39.4 48 49 A R E - d 0 156A 23 29,-0.4 2,-1.1 -2,-0.3 110,-0.2 -0.406 48.1-111.5 -63.8 140.6 36.2 4.7 -41.4 49 50 A N + 0 0 6 108,-1.6 -1,-0.1 107,-0.9 106,-0.0 -0.670 44.8 167.6 -80.3 100.9 33.9 1.9 -42.4 50 51 A T > + 0 0 44 -2,-1.1 3,-2.3 108,-0.1 -1,-0.2 0.419 23.2 138.6 -93.8 -0.4 34.3 1.6 -46.1 51 52 A I T 3 S- 0 0 2 1,-0.3 3,-0.1 -3,-0.0 -26,-0.1 -0.212 82.4 -4.1 -51.1 122.9 32.5 -1.7 -46.5 52 53 A G T 3 S+ 0 0 21 1,-0.2 -1,-0.3 -27,-0.1 2,-0.2 0.726 111.4 117.4 65.2 23.9 30.3 -1.5 -49.6 53 54 A T < - 0 0 34 -3,-2.3 -1,-0.2 3,-0.0 -3,-0.1 -0.668 56.9-138.9-117.6 174.5 31.1 2.1 -50.3 54 55 A D > - 0 0 104 -2,-0.2 3,-2.5 -3,-0.1 4,-0.4 -0.970 35.2-111.5-127.0 140.7 32.7 4.2 -53.0 55 56 A P G > S+ 0 0 114 0, 0.0 3,-2.1 0, 0.0 4,-0.3 0.841 115.0 63.2 -40.8 -45.0 35.0 7.1 -52.0 56 57 A S G > S+ 0 0 80 1,-0.3 3,-1.8 2,-0.2 -3,-0.0 0.768 87.1 72.1 -54.6 -29.1 32.5 9.6 -53.3 57 58 A D G < S+ 0 0 66 -3,-2.5 -1,-0.3 1,-0.3 101,-0.0 0.735 89.2 61.5 -60.9 -22.3 29.9 8.5 -50.7 58 59 A F G < S+ 0 0 17 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.565 86.6 87.2 -82.0 -10.1 32.0 10.2 -48.0 59 60 A D S < S- 0 0 87 -3,-1.8 14,-0.1 -4,-0.3 3,-0.0 -0.700 94.2-102.0 -88.1 141.7 31.6 13.6 -49.5 60 61 A P - 0 0 52 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.394 40.9-104.0 -64.3 137.1 28.4 15.5 -48.4 61 62 A P > - 0 0 64 0, 0.0 3,-1.1 0, 0.0 2,-0.3 -0.475 24.3-144.8 -64.2 119.5 25.7 15.4 -51.1 62 63 A A T 3 S+ 0 0 113 -2,-0.4 3,-0.0 1,-0.3 -3,-0.0 0.092 93.3 71.3 -73.5 27.1 25.8 18.8 -52.7 63 64 A S T 3 S+ 0 0 100 -2,-0.3 -1,-0.3 2,-0.0 2,-0.3 -0.011 104.3 30.2-128.6 23.8 22.0 18.6 -53.0 64 65 A L S < S- 0 0 72 -3,-1.1 2,-0.5 -4,-0.1 0, 0.0 -0.920 92.9 -74.7-163.1-175.2 21.3 18.9 -49.3 65 66 A E > - 0 0 156 -2,-0.3 3,-1.0 -3,-0.0 2,-0.6 -0.867 36.5-137.5-104.8 122.4 22.5 20.5 -46.1 66 67 A N T 3 S+ 0 0 67 -2,-0.5 5,-0.2 1,-0.2 -4,-0.0 -0.641 86.7 26.4 -80.8 117.4 25.5 19.0 -44.3 67 68 A G T 3 S+ 0 0 40 3,-2.6 -1,-0.2 -2,-0.6 299,-0.2 0.312 97.5 89.4 117.6 -6.4 25.0 18.8 -40.5 68 69 A S S < S- 0 0 61 -3,-1.0 298,-0.3 2,-0.5 -2,-0.1 0.962 111.9 -16.5 -84.3 -78.0 21.2 18.5 -40.2 69 70 A S S S+ 0 0 79 -4,-0.4 2,-0.3 1,-0.2 -3,-0.1 0.363 140.5 24.2-110.7 -1.8 19.9 14.9 -40.3 70 71 A A - 0 0 21 -5,-0.3 -3,-2.6 92,-0.0 -2,-0.5 -0.964 67.7-156.5-156.6 154.3 23.2 13.6 -41.7 71 72 A Y - 0 0 49 -2,-0.3 90,-2.2 -5,-0.2 2,-0.4 -0.972 5.6-167.5-145.0 127.7 26.8 14.8 -41.7 72 73 A Y + 0 0 52 -2,-0.3 88,-0.1 88,-0.2 -13,-0.1 -0.930 17.7 155.7-119.3 137.9 29.7 14.0 -44.0 73 74 A D > - 0 0 43 86,-0.5 3,-1.6 -2,-0.4 -14,-0.1 -0.723 21.1-166.0-158.8 100.0 33.4 14.6 -43.6 74 75 A P T 3 S+ 0 0 50 0, 0.0 -15,-0.1 0, 0.0 -26,-0.1 0.631 90.5 61.2 -65.5 -10.5 35.8 12.4 -45.6 75 76 A N T > S+ 0 0 110 -17,-0.1 3,-0.9 -3,-0.0 4,-0.2 0.549 75.9 113.1 -93.4 -9.0 38.6 13.7 -43.4 76 77 A Y T < S+ 0 0 14 -3,-1.6 -28,-0.1 1,-0.2 -3,-0.1 -0.433 85.7 7.3 -67.0 136.0 37.2 12.4 -40.1 77 78 A L T 3 S+ 0 0 1 -2,-0.1 -29,-0.4 -30,-0.1 -1,-0.2 0.875 94.2 117.1 61.4 44.0 39.3 9.7 -38.4 78 79 A T < + 0 0 73 -3,-0.9 2,-0.3 -31,-0.1 -2,-0.1 0.538 54.6 69.5-115.3 -12.9 42.2 9.9 -40.9 79 80 A T S >> S- 0 0 70 -4,-0.2 4,-1.9 1,-0.1 3,-0.6 -0.801 85.6-117.9-106.2 151.8 45.2 11.0 -38.7 80 81 A D H 3> S+ 0 0 106 -2,-0.3 4,-1.6 1,-0.2 5,-0.1 0.795 114.7 60.5 -55.4 -27.8 46.8 8.8 -36.1 81 82 A A H 3> S+ 0 0 73 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.898 104.6 44.7 -68.6 -43.6 45.7 11.4 -33.5 82 83 A E H <> S+ 0 0 36 -3,-0.6 4,-3.0 1,-0.2 -1,-0.2 0.864 112.6 53.6 -68.8 -35.4 42.0 11.1 -34.2 83 84 A K H X S+ 0 0 22 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.841 107.8 49.6 -67.6 -33.2 42.4 7.3 -34.2 84 85 A D H X S+ 0 0 40 -4,-1.6 4,-2.1 -5,-0.2 -2,-0.2 0.910 113.8 46.7 -70.4 -40.6 44.1 7.5 -30.8 85 86 A R H X S+ 0 0 89 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.908 115.0 45.6 -65.6 -43.1 41.2 9.6 -29.6 86 87 A Y H X S+ 0 0 4 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.915 111.5 51.7 -66.5 -44.9 38.6 7.3 -31.1 87 88 A L H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.923 115.3 42.7 -57.7 -45.8 40.2 4.2 -29.8 88 89 A K H X S+ 0 0 64 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.745 111.7 52.9 -75.8 -24.9 40.3 5.7 -26.2 89 90 A T H X S+ 0 0 8 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.922 111.6 46.6 -74.5 -43.2 36.8 7.1 -26.3 90 91 A T H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.911 111.2 51.4 -64.9 -42.0 35.3 3.8 -27.3 91 92 A I H X S+ 0 0 4 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.910 108.9 51.3 -62.4 -40.9 37.3 1.9 -24.7 92 93 A K H X S+ 0 0 25 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.894 108.6 51.4 -63.1 -38.7 36.1 4.3 -22.0 93 94 A L H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.826 109.0 50.7 -69.1 -29.6 32.5 3.7 -23.2 94 95 A F H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.898 109.8 51.0 -71.5 -39.1 33.0 -0.0 -22.9 95 96 A K H X S+ 0 0 73 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.884 108.3 52.7 -64.0 -36.9 34.4 0.5 -19.3 96 97 A R H >< S+ 0 0 1 -4,-2.1 3,-1.0 2,-0.2 4,-0.4 0.946 108.8 47.9 -63.7 -48.5 31.3 2.5 -18.5 97 98 A I H >< S+ 0 0 3 -4,-2.0 3,-0.9 1,-0.3 -1,-0.2 0.874 113.3 50.1 -60.1 -34.5 29.0 -0.3 -19.7 98 99 A N H 3< S+ 0 0 30 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.626 94.8 73.9 -77.7 -14.2 31.2 -2.6 -17.6 99 100 A S T << S+ 0 0 56 -3,-1.0 -1,-0.2 -4,-0.9 -2,-0.2 0.563 92.1 60.4 -77.5 -9.1 30.9 -0.4 -14.5 100 101 A N S X> S- 0 0 34 -3,-0.9 4,-2.5 -4,-0.4 3,-0.7 -0.970 85.7-126.2-122.2 134.8 27.3 -1.4 -13.9 101 102 A P H 3> S+ 0 0 95 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.793 109.4 51.8 -46.4 -37.2 26.1 -5.0 -13.2 102 103 A A H 3> S+ 0 0 19 2,-0.2 4,-1.2 1,-0.2 246,-0.1 0.879 114.3 41.2 -71.7 -38.0 23.5 -5.0 -16.0 103 104 A G H <> S+ 0 0 0 -3,-0.7 4,-2.1 -6,-0.2 -1,-0.2 0.797 108.3 62.9 -78.4 -27.9 26.0 -3.8 -18.6 104 105 A E H X S+ 0 0 59 -4,-2.5 4,-1.5 1,-0.2 -102,-0.3 0.853 103.7 48.3 -63.2 -36.0 28.6 -6.1 -17.1 105 106 A V H X S+ 0 0 59 -4,-1.3 4,-2.7 -5,-0.2 -1,-0.2 0.888 107.1 56.0 -72.2 -38.8 26.4 -9.0 -18.1 106 107 A L H X S+ 0 0 0 -4,-1.2 4,-2.3 1,-0.2 -2,-0.2 0.924 109.3 46.1 -58.9 -45.3 25.8 -7.7 -21.6 107 108 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.848 110.5 53.0 -67.0 -35.8 29.6 -7.6 -22.2 108 109 A Q H X S+ 0 0 36 -4,-1.5 4,-2.4 2,-0.2 5,-0.2 0.973 111.7 46.3 -61.6 -51.9 30.0 -11.1 -20.8 109 110 A E H X S+ 0 0 8 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.878 111.1 51.7 -56.3 -44.4 27.4 -12.4 -23.1 110 111 A I H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.882 112.0 47.5 -60.2 -41.6 28.9 -10.5 -26.1 111 112 A S H < S+ 0 0 8 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.865 115.8 43.0 -69.6 -37.9 32.3 -12.1 -25.2 112 113 A Y H < S+ 0 0 48 -4,-2.4 2,-2.7 1,-0.2 -1,-0.2 0.671 87.5 98.9 -81.8 -18.4 30.9 -15.7 -24.9 113 114 A A < + 0 0 0 -4,-1.7 -1,-0.2 -5,-0.2 -4,-0.1 -0.299 54.1 174.3 -70.6 61.8 28.7 -15.4 -28.0 114 115 A K - 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0 0 83 -2,-1.0 4,-2.2 1,-0.1 5,-0.2 -0.112 21.8-111.2 -69.3 167.6 -26.1 4.4 -1.7 680 280 B S H > S+ 0 0 98 2,-0.2 4,-2.8 1,-0.2 5,-0.1 0.874 119.7 52.5 -66.6 -38.7 -26.2 7.9 -3.0 681 281 B A H > S+ 0 0 70 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.883 109.7 49.5 -65.3 -37.1 -26.3 9.4 0.5 682 282 B M H > S+ 0 0 25 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.906 113.1 45.1 -68.2 -42.0 -23.2 7.3 1.4 683 283 B K H X S+ 0 0 104 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.905 111.4 55.7 -67.8 -37.2 -21.3 8.5 -1.7 684 284 B E H X S+ 0 0 123 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.914 108.9 46.4 -58.1 -45.6 -22.6 12.0 -0.9 685 285 B K H X S+ 0 0 87 -4,-2.2 4,-2.0 2,-0.2 5,-0.2 0.891 112.0 48.9 -66.4 -43.0 -21.0 11.7 2.6 686 286 B I H X S+ 0 0 6 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.968 115.2 45.4 -62.0 -51.3 -17.7 10.4 1.4 687 287 B Y H X S+ 0 0 48 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.964 114.8 44.8 -55.6 -61.7 -17.3 13.1 -1.3 688 288 B N H X S+ 0 0 69 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.852 113.8 50.6 -53.5 -41.8 -18.4 16.1 0.9 689 289 B N H X S+ 0 0 70 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.898 114.2 42.7 -66.1 -42.7 -16.2 15.0 3.8 690 290 B L H X S+ 0 0 5 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.895 114.3 51.7 -71.2 -38.2 -13.1 14.5 1.7 691 291 B L H X S+ 0 0 16 -4,-3.1 4,-1.9 -5,-0.2 -2,-0.2 0.905 109.5 50.0 -63.1 -40.1 -13.9 17.8 -0.2 692 292 B A H X S+ 0 0 45 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.921 109.6 52.0 -63.7 -42.5 -14.2 19.6 3.2 693 293 B N H X S+ 0 0 32 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.889 110.6 47.4 -59.3 -43.0 -10.9 18.1 4.2 694 294 B Y H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.800 109.1 53.1 -71.9 -29.2 -9.2 19.3 1.0 695 295 B E H X S+ 0 0 91 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.910 108.4 51.7 -69.5 -40.0 -10.7 22.8 1.5 696 296 B K H X S+ 0 0 127 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.925 110.5 48.4 -59.5 -43.9 -9.2 22.8 4.9 697 297 B I H X S+ 0 0 1 -4,-1.9 4,-3.3 1,-0.2 -1,-0.2 0.846 105.4 57.3 -66.7 -33.6 -5.9 21.9 3.4 698 298 B A H X S+ 0 0 3 -4,-2.0 4,-1.3 1,-0.2 36,-0.6 0.918 109.2 47.3 -62.0 -40.1 -6.2 24.6 0.8 699 299 B T H X S+ 0 0 92 -4,-2.0 4,-0.6 2,-0.2 -2,-0.2 0.914 114.9 45.2 -65.1 -44.9 -6.5 27.1 3.7 700 300 B R H >X S+ 0 0 13 -4,-2.0 3,-1.3 1,-0.2 4,-0.6 0.912 107.8 56.6 -65.9 -44.9 -3.5 25.6 5.5 701 301 B L H >< S+ 0 0 0 -4,-3.3 3,-0.9 1,-0.3 -1,-0.2 0.826 99.2 62.1 -58.6 -31.6 -1.3 25.4 2.4 702 302 B S H 3< S+ 0 0 37 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.798 102.2 52.6 -62.6 -31.2 -1.8 29.2 1.9 703 303 B R H << S+ 0 0 132 -3,-1.3 2,-0.2 -4,-0.6 -1,-0.2 0.569 76.6 120.7 -83.1 -13.7 -0.1 29.8 5.3 704 304 B V << + 0 0 3 -3,-0.9 -169,-0.2 -4,-0.6 -170,-0.1 -0.368 15.5 138.5 -62.5 121.5 3.1 27.8 4.7 705 305 B N + 0 0 107 -171,-2.7 2,-0.3 -2,-0.2 -170,-0.2 0.170 57.8 57.9-145.8 13.6 6.2 30.0 5.1 706 306 B S B +a 535 0J 47 -172,-0.9 -170,-2.0 7,-0.1 -1,-0.2 -0.991 49.8 144.7-153.3 141.2 8.6 27.8 7.0 707 307 B A - 0 0 26 -2,-0.3 -170,-0.1 -172,-0.2 6,-0.1 -0.970 55.0 -60.6-164.2 167.9 10.2 24.3 6.6 708 308 B P > - 0 0 28 0, 0.0 3,-2.6 0, 0.0 5,-0.1 -0.249 56.9-107.6 -57.2 149.8 13.5 22.4 7.4 709 309 B P T 3 S+ 0 0 126 0, 0.0 150,-0.1 0, 0.0 0, 0.0 0.769 118.3 59.9 -48.0 -35.0 16.5 23.9 5.6 710 310 B E T 3 S+ 0 0 64 148,-0.1 2,-0.5 2,-0.1 148,-0.1 0.452 92.5 93.7 -76.4 -0.1 16.7 21.0 3.1 711 311 B Y < - 0 0 15 -3,-2.6 2,-0.9 -175,-0.1 3,-0.1 -0.832 66.1-147.4-107.3 130.5 13.2 21.9 1.9 712 312 B D > - 0 0 73 -2,-0.5 4,-2.1 1,-0.2 5,-0.2 -0.801 15.3-162.6 -89.0 106.1 12.2 24.1 -1.0 713 313 B I H > S+ 0 0 44 -2,-0.9 4,-2.2 1,-0.2 -1,-0.2 0.914 86.5 48.2 -57.0 -49.3 8.9 25.6 0.3 714 314 B N H > S+ 0 0 107 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.881 110.1 53.6 -59.9 -41.2 7.6 26.7 -3.1 715 315 B E H > S+ 0 0 54 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.948 113.4 40.7 -59.0 -53.1 8.4 23.3 -4.7 716 316 B Y H X S+ 0 0 2 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.801 112.6 56.1 -69.6 -28.1 6.5 21.4 -2.1 717 317 B K H X S+ 0 0 30 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.949 109.3 46.3 -66.9 -45.6 3.7 24.0 -2.2 718 318 B D H X S+ 0 0 62 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.916 111.2 55.0 -60.6 -41.1 3.4 23.5 -5.9 719 319 B Y H X S+ 0 0 6 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.947 111.5 40.4 -58.8 -50.7 3.4 19.7 -5.3 720 320 B F H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.725 107.8 62.9 -72.9 -19.0 0.5 19.8 -2.8 721 321 B Q H <>S+ 0 0 39 -4,-1.7 5,-2.8 -5,-0.2 -1,-0.2 0.910 111.0 41.0 -67.2 -40.2 -1.3 22.3 -5.0 722 322 B W H ><5S+ 0 0 58 -4,-1.9 3,-2.5 3,-0.2 -2,-0.2 0.983 112.0 53.6 -67.4 -59.9 -1.2 19.5 -7.6 723 323 B K H 3<5S+ 0 0 2 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.819 116.4 37.7 -44.5 -44.4 -2.0 16.6 -5.2 724 324 B Y T 3<5S- 0 0 0 -4,-1.9 -1,-0.3 -5,-0.1 13,-0.2 0.245 109.8-118.1 -97.6 13.2 -5.2 18.3 -3.8 725 325 B G T < 5 + 0 0 4 -3,-2.5 12,-2.7 1,-0.2 16,-0.3 0.920 57.1 159.6 51.4 53.8 -6.3 19.8 -7.1 726 326 B L E < -G 736 0N 0 -5,-2.8 2,-0.4 10,-0.3 10,-0.2 -0.754 37.9-137.1-107.5 152.8 -6.1 23.4 -6.0 727 327 B D E -G 735 0N 54 8,-3.3 8,-2.3 -2,-0.3 2,-0.6 -0.864 20.7-131.8-102.9 139.7 -5.8 26.6 -8.0 728 328 B K E -G 734 0N 112 -2,-0.4 6,-0.2 6,-0.2 5,-0.1 -0.864 24.4-141.8 -95.3 120.6 -3.3 29.2 -6.7 729 329 B N > - 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