==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-OCT-05 2ETF . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN B LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.SWAMINATHAN,S.ESWARAMOORTHY . 869 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38494.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 553 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 95 10.9 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 . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 69 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 215 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.4 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 0 0 0 4 0 0 0 2 6 0 0 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 PARALLEL BRIDGES PER LADDER . 6 13 5 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 ANTIPARALLEL BRIDGES PER LADDER . 8 4 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 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 P 0 0 151 0, 0.0 2,-0.5 0, 0.0 104,-0.0 0.000 360.0 360.0 360.0 138.1 30.3 59.4 32.1 2 2 A V - 0 0 15 97,-0.1 2,-0.4 37,-0.0 107,-0.0 -0.729 360.0-157.9 -89.8 125.4 31.2 56.2 30.1 3 3 A T - 0 0 101 -2,-0.5 2,-0.7 0, 0.0 37,-0.2 -0.823 6.1-149.9-100.7 133.2 31.8 53.0 32.0 4 4 A I - 0 0 12 -2,-0.4 35,-0.2 35,-0.1 34,-0.1 -0.929 20.7-139.1-110.7 105.2 33.8 50.3 30.3 5 5 A N - 0 0 36 33,-1.8 2,-0.4 -2,-0.7 31,-0.0 -0.061 7.9-138.5 -60.7 157.3 32.7 46.9 31.4 6 6 A N + 0 0 121 2,-0.0 2,-0.3 31,-0.0 -1,-0.1 -0.945 34.2 135.0-125.9 140.5 34.9 43.9 32.2 7 7 A F - 0 0 8 -2,-0.4 2,-0.3 29,-0.1 3,-0.0 -0.937 40.0-126.0-167.5 167.7 34.5 40.2 31.4 8 8 A N > - 0 0 78 -2,-0.3 3,-1.2 1,-0.1 77,-0.1 -0.865 32.1-112.5-120.9 157.9 36.4 37.2 30.1 9 9 A Y T 3 S+ 0 0 16 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.896 117.6 50.9 -58.8 -41.7 35.4 35.1 27.0 10 10 A N T 3 S+ 0 0 113 71,-0.1 -1,-0.3 -3,-0.0 72,-0.0 0.546 81.2 118.9 -75.1 -6.4 34.7 32.0 29.2 11 11 A D S < S- 0 0 56 -3,-1.2 3,-0.1 1,-0.1 -4,-0.0 -0.367 73.2-103.8 -61.1 130.9 32.5 34.0 31.6 12 12 A P - 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.088 35.7 -90.8 -59.5 157.2 28.9 32.5 31.6 13 13 A I + 0 0 75 1,-0.1 6,-0.2 2,-0.1 21,-0.0 -0.517 43.5 170.2 -70.5 128.5 25.8 34.0 29.8 14 14 A D - 0 0 84 4,-1.5 5,-0.2 -2,-0.3 -1,-0.1 0.457 44.5-121.3-118.8 -7.8 23.9 36.4 32.1 15 15 A N S S+ 0 0 53 3,-1.8 4,-0.2 1,-0.1 -2,-0.1 0.851 98.8 63.5 62.3 40.7 21.4 38.1 29.7 16 16 A N S S+ 0 0 97 2,-0.4 3,-0.1 21,-0.0 -1,-0.1 0.220 120.3 1.3-146.3 -78.5 22.7 41.6 30.5 17 17 A N S S+ 0 0 28 1,-0.2 20,-2.7 19,-0.1 2,-0.5 0.629 133.5 45.7 -96.7 -21.4 26.3 42.1 29.5 18 18 A I E S+A 36 0A 4 18,-0.2 -3,-1.8 -6,-0.1 -4,-1.5 -0.971 76.2 144.0-127.0 113.2 27.0 38.7 28.0 19 19 A I E -A 35 0A 0 16,-2.1 16,-2.9 -2,-0.5 2,-0.6 -0.771 54.0-105.6-136.1-178.6 24.3 37.3 25.6 20 20 A M E -AB 34 140A 56 120,-0.5 120,-2.9 14,-0.2 2,-0.4 -0.981 48.8-175.8-110.7 112.3 23.7 35.2 22.4 21 21 A M E -AB 33 139A 0 12,-2.6 12,-1.9 -2,-0.6 118,-0.2 -0.955 28.7-135.3-123.1 145.2 22.8 37.8 19.8 22 22 A E E - B 0 138A 3 116,-2.9 116,-0.7 -2,-0.4 10,-0.2 -0.840 32.7-132.9 -91.5 111.1 21.7 37.5 16.2 23 23 A P > - 0 0 0 0, 0.0 3,-1.2 0, 0.0 115,-0.1 -0.169 25.3 -99.7 -62.2 158.1 23.7 40.2 14.1 24 24 A P G > S+ 0 0 5 0, 0.0 3,-1.4 0, 0.0 109,-0.1 0.847 120.8 47.0 -47.6 -48.0 21.9 42.5 11.6 25 25 A F G 3 S+ 0 0 87 1,-0.3 108,-0.0 108,-0.1 -3,-0.0 0.645 112.3 52.0 -73.8 -13.8 22.7 40.7 8.4 26 26 A A G X S+ 0 0 1 -3,-1.2 3,-1.2 5,-0.1 5,-0.5 0.130 80.5 145.4-105.8 17.1 21.7 37.4 10.0 27 27 A R T < S+ 0 0 64 -3,-1.4 3,-0.1 1,-0.2 106,-0.1 -0.316 70.4 11.7 -60.6 131.4 18.3 38.7 11.1 28 28 A G T 3 S+ 0 0 58 1,-0.2 2,-0.8 -6,-0.1 -1,-0.2 0.012 104.3 99.8 91.1 -29.5 15.5 36.2 11.0 29 29 A T S < S- 0 0 72 -3,-1.2 2,-3.6 2,-0.1 -1,-0.2 -0.853 82.8-127.1 -93.6 106.5 18.0 33.3 10.6 30 30 A G + 0 0 44 -2,-0.8 2,-0.6 -3,-0.1 -3,-0.1 -0.054 62.8 131.5 -51.9 42.3 18.4 31.8 14.1 31 31 A R - 0 0 139 -2,-3.6 2,-0.3 -5,-0.5 -2,-0.1 -0.868 33.6-175.6-101.7 115.0 22.2 32.0 14.3 32 32 A Y - 0 0 31 -2,-0.6 2,-0.3 -10,-0.2 -10,-0.2 -0.869 7.2-165.2-114.0 143.6 23.3 33.5 17.6 33 33 A Y E -A 21 0A 53 -12,-1.9 -12,-2.6 -2,-0.3 2,-0.5 -0.941 37.2 -91.2-125.3 152.4 26.9 34.4 18.6 34 34 A K E -A 20 0A 35 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.484 49.9-166.8 -68.0 110.2 28.4 35.2 22.1 35 35 A A E -A 19 0A 0 -16,-2.9 -16,-2.1 -2,-0.5 2,-0.5 -0.874 11.4-154.9-107.9 139.1 28.2 39.0 22.4 36 36 A F E -AC 18 44A 0 8,-3.0 8,-1.3 -2,-0.4 2,-0.9 -0.918 12.4-140.5-118.2 115.2 29.9 41.2 25.0 37 37 A K E + C 0 43A 42 -20,-2.7 6,-0.2 -2,-0.5 -32,-0.2 -0.574 22.2 176.1 -74.2 101.7 28.5 44.7 26.0 38 38 A I E S- 0 0 0 4,-1.4 -33,-1.8 -2,-0.9 2,-0.3 0.800 72.5 -13.4 -76.7 -31.4 31.7 46.8 26.4 39 39 A T E > S- C 0 42A 2 3,-1.3 3,-1.5 -35,-0.2 -1,-0.2 -0.902 103.4 -56.5-154.5 172.5 29.6 50.0 27.1 40 40 A D T 3 S+ 0 0 105 -2,-0.3 115,-0.1 1,-0.2 -2,-0.0 -0.270 124.7 2.4 -58.5 137.2 25.9 50.9 26.6 41 41 A R T 3 S+ 0 0 50 113,-0.2 115,-2.6 1,-0.1 116,-2.3 0.282 111.3 100.0 67.9 -8.8 24.8 50.3 23.0 42 42 A I E < -Cd 39 157A 0 -3,-1.5 -4,-1.4 114,-0.2 -3,-1.3 -0.939 49.6-179.3-114.2 122.0 28.2 49.0 21.9 43 43 A W E -Cd 37 158A 7 114,-2.7 116,-2.7 -2,-0.5 2,-0.4 -0.759 16.8-150.2-118.2 157.1 28.8 45.2 21.6 44 44 A I E -Cd 36 159A 0 -8,-1.3 -8,-3.0 -2,-0.3 116,-0.2 -1.000 5.9-171.5-128.6 128.5 31.8 43.1 20.6 45 45 A I E - d 0 160A 0 114,-3.0 2,-2.6 -2,-0.4 116,-0.6 -0.946 17.6-150.7-117.2 99.5 31.4 39.7 19.0 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.331 61.4 103.7 -72.2 58.1 35.0 38.2 19.0 47 47 A E S S- 0 0 44 -2,-2.6 114,-3.2 114,-0.1 -2,-0.1 -0.895 80.1 -88.9-131.0 163.4 34.5 36.2 15.9 48 48 A R - 0 0 30 -2,-0.3 2,-0.8 30,-0.2 115,-0.2 -0.424 41.7-108.9 -77.0 145.9 35.6 36.7 12.3 49 49 A Y + 0 0 9 113,-1.9 -1,-0.1 112,-0.3 144,-0.0 -0.728 46.5 163.5 -79.6 109.1 33.4 38.8 9.9 50 50 A T > + 0 0 66 -2,-0.8 3,-1.7 113,-0.1 2,-0.4 0.366 24.9 127.8-108.6 0.7 32.0 36.2 7.5 51 51 A F T 3 S+ 0 0 31 1,-0.3 3,-0.1 3,-0.0 -2,-0.0 -0.482 86.9 1.3 -69.5 114.2 29.1 38.2 5.9 52 52 A G T 3 S+ 0 0 82 -2,-0.4 2,-0.3 1,-0.3 -1,-0.3 0.725 114.3 106.6 81.6 22.9 29.4 38.1 2.1 53 53 A Y < - 0 0 88 -3,-1.7 -1,-0.3 110,-0.0 -3,-0.0 -0.984 60.7-139.3-135.4 148.7 32.5 35.9 2.2 54 54 A K >> - 0 0 131 -2,-0.3 3,-1.9 -3,-0.1 4,-0.5 -0.742 33.3-111.4-101.6 148.8 33.3 32.3 1.5 55 55 A P G >4 S+ 0 0 111 0, 0.0 3,-0.7 0, 0.0 4,-0.2 0.751 115.6 61.8 -52.8 -24.5 35.7 30.3 3.7 56 56 A E G >4 S+ 0 0 127 1,-0.2 3,-1.0 2,-0.2 -3,-0.0 0.710 89.7 68.2 -74.7 -22.4 38.3 30.2 0.9 57 57 A D G <4 S+ 0 0 63 -3,-1.9 -1,-0.2 1,-0.2 106,-0.0 0.763 93.3 60.8 -68.1 -25.1 38.6 34.0 0.9 58 58 A F G << S+ 0 0 16 -3,-0.7 16,-0.5 -4,-0.5 -1,-0.2 0.643 87.1 98.2 -76.7 -17.9 40.2 33.8 4.4 59 59 A N S < S- 0 0 84 -3,-1.0 3,-0.1 -4,-0.2 15,-0.1 -0.330 77.9-110.0 -75.3 154.0 43.2 31.7 3.1 60 60 A K - 0 0 87 1,-0.1 -1,-0.1 13,-0.1 12,-0.1 -0.312 46.3 -85.3 -74.0 163.4 46.6 33.0 2.2 61 61 A S - 0 0 38 1,-0.1 -1,-0.1 2,-0.1 6,-0.1 -0.340 49.7 -96.2 -68.7 155.9 47.8 33.1 -1.5 62 62 A S S S- 0 0 116 4,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.655 92.7 -23.4 -47.9 -24.0 49.3 29.8 -2.8 63 63 A G S > S- 0 0 25 1,-0.1 3,-0.6 0, 0.0 4,-0.1 -0.969 76.6 -73.6-172.5-177.3 52.9 31.0 -2.1 64 64 A I G > S+ 0 0 108 -2,-0.3 3,-1.2 1,-0.2 -1,-0.1 0.827 114.9 60.8 -63.0 -38.0 55.4 33.8 -1.6 65 65 A F G 3 S+ 0 0 201 1,-0.2 -1,-0.2 3,-0.0 -3,-0.0 0.758 110.2 40.1 -65.2 -28.8 55.6 35.1 -5.3 66 66 A N G < S+ 0 0 96 -3,-0.6 -1,-0.2 2,-0.1 2,-0.2 0.216 89.7 117.4-106.5 15.8 51.9 35.9 -5.5 67 67 A R < - 0 0 90 -3,-1.2 2,-0.6 -4,-0.1 5,-0.1 -0.516 56.3-143.5 -81.8 147.7 51.5 37.4 -2.0 68 68 A D > - 0 0 73 3,-0.4 3,-1.4 -2,-0.2 -7,-0.1 -0.979 2.1-157.6-113.1 114.8 50.6 41.1 -1.5 69 69 A V T 3 S+ 0 0 13 -2,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.720 93.1 61.2 -64.2 -20.8 52.4 42.6 1.4 70 70 A X T 3 S+ 0 0 58 1,-0.2 2,-0.5 304,-0.2 -1,-0.3 0.565 104.1 54.9 -81.2 -14.8 49.7 45.3 1.7 71 71 A E S < S- 0 0 65 -3,-1.4 2,-0.5 304,-0.1 -3,-0.4 -0.935 72.8-165.2-125.8 107.4 47.1 42.5 2.3 72 72 A Y - 0 0 28 -2,-0.5 94,-2.6 -3,-0.1 95,-0.4 -0.832 4.8-171.3 -99.8 129.8 47.6 40.1 5.2 73 73 A Y B +H 165 0B 60 -2,-0.5 92,-0.1 92,-0.2 -14,-0.1 -0.822 16.1 160.3-116.6 147.9 45.6 36.8 5.5 74 74 A D > - 0 0 30 90,-0.5 3,-1.3 -16,-0.5 -15,-0.1 -0.599 15.9-171.4-167.4 97.2 45.5 34.3 8.4 75 75 A P T 3 S+ 0 0 49 0, 0.0 -16,-0.1 0, 0.0 -17,-0.1 0.667 85.7 66.1 -69.3 -14.6 42.5 31.9 8.6 76 76 A D T > S+ 0 0 94 -18,-0.1 3,-1.1 2,-0.1 2,-0.3 0.308 71.6 115.5 -88.3 3.7 43.7 30.8 12.0 77 77 A Y T < S+ 0 0 28 -3,-1.3 -29,-0.1 1,-0.2 -3,-0.1 -0.625 88.2 5.0 -77.8 133.8 43.1 34.2 13.7 78 78 A L T 3 S+ 0 0 10 -2,-0.3 -1,-0.2 -31,-0.1 -30,-0.2 0.671 89.4 129.8 64.5 24.8 40.3 33.9 16.4 79 79 A N < + 0 0 85 -3,-1.1 2,-0.3 -32,-0.1 -2,-0.1 0.618 60.2 55.0 -82.5 -14.0 40.0 30.1 16.0 80 80 A T S > S- 0 0 62 -4,-0.2 4,-1.6 1,-0.1 3,-0.2 -0.811 83.8-117.8-117.5 164.0 40.3 29.3 19.8 81 81 A N H > S+ 0 0 79 -2,-0.3 4,-0.7 1,-0.2 -72,-0.1 0.810 116.5 52.3 -66.2 -30.7 38.5 30.4 23.0 82 82 A D H > S+ 0 0 106 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.802 106.6 51.0 -76.1 -33.8 41.7 31.9 24.3 83 83 A K H > S+ 0 0 81 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.846 108.3 53.9 -71.5 -33.1 42.4 34.0 21.1 84 84 A K H X S+ 0 0 27 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.756 109.6 48.1 -71.6 -23.0 38.8 35.2 21.5 85 85 A N H X S+ 0 0 32 -4,-0.7 4,-2.5 2,-0.2 5,-0.2 0.877 107.0 54.0 -83.8 -39.3 39.7 36.3 25.0 86 86 A I H X S+ 0 0 67 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.913 109.8 51.0 -60.1 -38.4 42.9 38.0 24.0 87 87 A F H X S+ 0 0 2 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.926 110.1 47.5 -63.4 -51.8 40.8 40.0 21.5 88 88 A L H X S+ 0 0 0 -4,-1.5 4,-1.8 1,-0.2 -2,-0.2 0.892 113.5 46.9 -57.9 -45.5 38.2 41.1 24.2 89 89 A Q H X S+ 0 0 40 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.803 111.4 51.9 -69.4 -30.3 40.9 42.2 26.7 90 90 A T H X S+ 0 0 3 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.901 110.5 49.0 -72.4 -37.2 42.7 44.1 23.9 91 91 A M H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.835 109.1 51.4 -69.6 -36.5 39.5 45.9 23.0 92 92 A I H X S+ 0 0 6 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.913 111.4 48.7 -66.8 -39.7 38.8 46.8 26.7 93 93 A K H X S+ 0 0 19 -4,-1.8 4,-1.2 2,-0.2 -2,-0.2 0.881 112.4 48.1 -67.4 -37.9 42.3 48.2 26.9 94 94 A L H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.858 112.0 48.5 -72.2 -34.6 41.8 50.2 23.7 95 95 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.850 109.6 52.9 -72.7 -34.2 38.4 51.5 24.8 96 96 A N H < S+ 0 0 30 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.781 109.0 50.9 -69.8 -26.8 40.0 52.5 28.2 97 97 A R H >< S+ 0 0 2 -4,-1.2 3,-0.6 2,-0.2 4,-0.2 0.844 107.4 53.0 -77.9 -34.1 42.6 54.4 26.1 98 98 A I H >< S+ 0 0 0 -4,-1.6 3,-0.9 1,-0.2 6,-0.4 0.942 112.7 43.0 -68.1 -44.3 39.9 56.2 24.1 99 99 A K T 3< S+ 0 0 72 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.464 89.7 91.1 -81.1 0.4 38.2 57.4 27.3 100 100 A S T < S+ 0 0 50 -3,-0.6 -1,-0.2 -4,-0.2 -2,-0.1 0.664 92.3 38.1 -69.4 -17.2 41.5 58.3 28.9 101 101 A K S <> S- 0 0 68 -3,-0.9 4,-1.4 -4,-0.2 3,-0.2 -0.894 91.3-108.7-129.2 159.0 41.2 61.9 27.5 102 102 A P H > S+ 0 0 103 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.816 110.1 56.9 -56.4 -38.5 38.3 64.3 27.0 103 103 A L H > S+ 0 0 41 1,-0.2 4,-1.4 2,-0.2 -4,-0.1 0.931 112.2 39.4 -63.2 -45.3 38.1 64.1 23.1 104 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.759 111.2 59.4 -76.3 -25.9 37.6 60.3 22.9 105 105 A E H X S+ 0 0 39 -4,-1.4 4,-1.9 -7,-0.2 -1,-0.2 0.933 108.6 44.3 -66.7 -44.9 35.3 60.4 26.0 106 106 A K H X S+ 0 0 100 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.825 109.4 57.6 -69.8 -31.9 32.9 62.7 24.1 107 107 A L H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.948 109.0 44.9 -63.7 -46.0 33.3 60.5 20.9 108 108 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.877 113.9 50.6 -65.5 -36.2 32.1 57.5 22.9 109 109 A E H X S+ 0 0 67 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.876 109.7 49.3 -69.2 -39.2 29.3 59.6 24.4 110 110 A M H X S+ 0 0 28 -4,-2.6 4,-0.8 2,-0.2 -2,-0.2 0.856 112.5 48.9 -68.7 -33.2 28.2 60.9 21.0 111 111 A I H < S+ 0 0 0 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.921 114.1 45.3 -71.2 -44.3 28.1 57.3 19.7 112 112 A I H < S+ 0 0 23 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.890 117.4 43.1 -67.3 -42.3 26.1 56.1 22.7 113 113 A N H < S+ 0 0 95 -4,-2.6 2,-1.4 1,-0.2 -1,-0.2 0.605 92.6 87.7 -81.1 -12.4 23.6 59.0 22.5 114 114 A G < + 0 0 0 -4,-0.8 -1,-0.2 -5,-0.2 3,-0.1 -0.287 65.6 179.1 -85.1 53.9 23.3 58.8 18.8 115 115 A I - 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0 0 86 -174,-0.1 -1,-0.1 -176,-0.0 -174,-0.1 -0.734 33.3-168.0 -87.3 125.9 7.0 101.7 55.9 811 377 B L - 0 0 8 -176,-0.8 -176,-0.4 -2,-0.4 54,-0.1 -0.782 38.1 -80.0-106.4 161.3 9.3 103.2 58.5 812 378 B P - 0 0 1 0, 0.0 -308,-0.2 0, 0.0 -1,-0.1 -0.325 48.9-118.8 -63.8 141.5 10.5 106.9 58.4 813 379 B P - 0 0 1 0, 0.0 44,-0.5 0, 0.0 2,-0.3 -0.328 24.1-150.5 -76.2 162.8 13.5 107.5 56.0 814 380 B V E -B 633 0N 0 -181,-1.5 -181,-1.2 42,-0.1 2,-0.5 -0.879 15.5-115.4-126.1 163.9 16.9 108.8 57.2 815 381 B K E -BC 632 855N 32 40,-1.9 40,-1.1 -2,-0.3 2,-0.8 -0.901 13.3-147.8-107.1 126.9 19.5 110.9 55.5 816 382 B I E - C 0 854N 0 -185,-2.5 3,-0.3 -2,-0.5 38,-0.2 -0.856 12.9-161.5 -92.9 112.9 23.0 109.5 54.7 817 383 B K S S+ 0 0 123 -2,-0.8 2,-0.3 36,-0.5 -1,-0.2 0.846 71.5 17.8 -63.5 -46.0 25.2 112.6 55.0 818 384 B N > + 0 0 65 35,-0.4 3,-0.7 1,-0.1 -1,-0.2 -0.728 48.4 157.8-142.1 95.3 28.3 111.4 53.1 819 385 B L T 3 S+ 0 0 6 -3,-0.3 6,-0.1 -2,-0.3 -1,-0.1 0.747 82.2 66.6 -79.1 -22.3 28.3 108.5 50.7 820 386 B L T 3 S+ 0 0 81 -3,-0.1 2,-0.7 4,-0.1 -1,-0.2 0.481 81.3 90.0 -77.7 -6.1 31.4 110.0 49.1 821 387 B D X> - 0 0 64 -3,-0.7 4,-2.7 1,-0.1 3,-1.8 -0.857 66.8-153.5 -98.1 115.5 33.5 109.4 52.3 822 388 B N T 34 S+ 0 0 94 -2,-0.7 -1,-0.1 1,-0.3 -2,-0.0 0.545 93.2 65.8 -64.1 -6.8 35.2 106.0 52.2 823 389 B E T 34 S+ 0 0 104 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.696 116.1 27.0 -85.1 -24.2 35.2 105.9 56.0 824 390 B I T <4 S+ 0 0 19 -3,-1.8 2,-0.3 1,-0.3 -2,-0.2 0.769 135.2 14.2-105.0 -42.2 31.4 105.7 56.0 825 391 B Y < - 0 0 0 -4,-2.7 -1,-0.3 -7,-0.2 2,-0.3 -0.986 64.1-172.5-145.1 130.4 30.6 104.1 52.6 826 392 B T B > -H 830 0R 15 4,-1.8 4,-1.5 -2,-0.3 6,-0.1 -0.817 34.0-122.9-120.4 164.8 32.8 102.2 50.1 827 393 B I T 4 S+ 0 0 52 -2,-0.3 -293,-0.2 1,-0.2 -1,-0.1 0.910 111.9 43.5 -67.1 -41.8 32.5 100.7 46.6 828 394 B E T 4 S+ 0 0 121 1,-0.1 -1,-0.2 2,-0.1 -3,-0.0 0.876 132.3 10.7 -74.7 -44.4 33.5 97.3 47.9 829 395 B E T >4 S- 0 0 52 1,-0.3 3,-1.1 2,-0.0 2,-0.3 0.491 81.4-149.2-119.2 -6.7 31.5 96.8 51.2 830 396 B G B 3< S-H 826 0R 0 -4,-1.5 -4,-1.8 1,-0.3 -1,-0.3 -0.554 74.6 -24.2 73.1-133.0 29.0 99.7 51.4 831 397 B F T 3 S+ 0 0 1 -2,-0.3 2,-2.0 -6,-0.2 -1,-0.3 0.717 125.6 84.6 -82.0 -25.9 28.4 100.7 55.0 832 398 B N < + 0 0 9 -3,-1.1 2,-0.3 -33,-0.1 -1,-0.2 -0.301 66.5 172.6 -77.1 57.0 29.4 97.2 56.2 833 399 B I > > - 0 0 8 -2,-2.0 5,-2.7 -9,-0.2 3,-0.6 -0.508 28.3-156.5 -76.7 125.3 33.2 98.1 56.2 834 400 B S G > 5S+ 0 0 52 -2,-0.3 3,-1.4 1,-0.2 -1,-0.1 0.870 94.0 56.4 -66.0 -40.3 35.6 95.5 57.7 835 401 B D G 3 5S+ 0 0 125 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.676 111.2 46.8 -67.8 -15.5 38.4 98.0 58.6 836 402 B K G < 5S- 0 0 66 -3,-0.6 -1,-0.3 -12,-0.0 -2,-0.2 0.306 116.8-112.6-108.0 3.0 35.7 99.8 60.7 837 403 B D T < 5S+ 0 0 106 -3,-1.4 -3,-0.2 -4,-0.1 3,-0.1 0.760 87.1 114.4 66.4 33.8 34.3 96.7 62.4 838 404 B M < + 0 0 16 -5,-2.7 6,-1.6 1,-0.1 5,-0.4 0.363 44.7 89.5-111.7 3.4 31.0 96.9 60.6 839 405 B E S S+ 0 0 76 -6,-0.5 2,-0.3 4,-0.2 3,-0.3 0.578 71.4 81.6 -77.2 -17.6 31.1 93.7 58.5 840 406 B K S > S- 0 0 134 1,-0.2 3,-1.8 -3,-0.1 4,-0.1 -0.760 107.9 -7.2 -97.1 140.5 29.6 91.4 61.1 841 407 B E T 3 S- 0 0 119 -2,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.668 117.2 -76.2 49.2 26.6 25.8 91.1 61.7 842 408 B Y T >> S+ 0 0 67 -3,-0.3 3,-1.3 1,-0.1 4,-0.8 0.874 78.9 162.1 53.1 45.4 25.3 94.0 59.2 843 409 B R T <4 + 0 0 84 -3,-1.8 7,-0.6 -5,-0.4 3,-0.4 0.802 65.2 64.6 -61.4 -32.8 26.4 96.5 61.9 844 410 B G T 34 S+ 0 0 0 -6,-1.6 -1,-0.3 1,-0.2 -5,-0.1 0.661 108.7 40.3 -66.9 -18.0 27.1 99.2 59.4 845 411 B Q T <4 S+ 0 0 0 -3,-1.3 -191,-2.2 -7,-0.2 2,-0.4 0.548 89.4 109.0-105.1 -13.8 23.4 99.3 58.5 846 412 B N B >X -E 653 0O 9 -4,-0.8 4,-2.5 -3,-0.4 3,-0.8 -0.520 60.9-149.5 -70.1 122.5 22.2 98.9 62.1 847 413 B K T 34 S+ 0 0 3 -195,-2.7 -1,-0.1 -2,-0.4 -194,-0.1 0.753 95.5 50.7 -63.3 -29.6 20.6 102.2 63.3 848 414 B A T 34 S+ 0 0 76 -196,-0.4 -1,-0.2 2,-0.1 3,-0.2 0.607 120.8 34.1 -85.4 -12.9 21.6 101.7 67.0 849 415 B I T <4 S+ 0 0 58 -3,-0.8 2,-1.3 -6,-0.2 3,-0.2 0.847 113.3 49.0-106.7 -56.3 25.2 101.0 66.1 850 416 B N >< + 0 0 6 -4,-2.5 3,-1.1 -7,-0.6 4,-0.5 -0.417 62.9 148.4 -89.8 64.1 26.3 103.0 63.0 851 417 B K T 3 + 0 0 141 -2,-1.3 3,-0.4 1,-0.2 -1,-0.2 0.713 64.8 62.0 -70.0 -21.4 25.1 106.4 64.2 852 418 B Q T 3 S+ 0 0 121 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.637 95.1 63.7 -80.1 -14.0 27.8 108.4 62.5 853 419 B A S < S+ 0 0 0 -3,-1.1 -36,-0.5 -36,-0.1 -35,-0.4 0.755 112.4 13.0 -81.1 -27.9 26.7 107.2 59.1 854 420 B Y E -C 816 0N 26 -4,-0.5 2,-0.3 -3,-0.4 -38,-0.2 -0.708 60.9-144.9-136.3-173.9 23.2 108.8 59.1 855 421 B E E -C 815 0N 73 -40,-1.1 -40,-1.9 -2,-0.2 2,-0.2 -0.972 29.5-104.1-156.8 149.8 21.0 111.4 60.9 856 422 B E - 0 0 43 -2,-0.3 -42,-0.1 -42,-0.2 3,-0.1 -0.586 24.9-138.5 -75.1 142.1 17.3 111.7 61.7 857 423 B I S S- 0 0 31 -44,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.912 78.5 -14.3 -69.4 -43.2 15.5 114.1 59.4 858 424 B S > - 0 0 46 -3,-0.0 4,-1.2 1,-0.0 -1,-0.2 -0.934 69.9-101.1-151.7 169.8 13.5 115.6 62.3 859 425 B K H > S+ 0 0 85 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.798 121.0 58.3 -65.6 -28.9 12.5 114.8 65.9 860 426 B E H > S+ 0 0 82 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.876 99.7 56.6 -69.3 -37.0 9.1 113.6 64.7 861 427 B H H > S+ 0 0 9 -3,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.899 109.9 45.8 -61.2 -40.4 10.8 111.0 62.4 862 428 B L H X S+ 0 0 64 -4,-1.2 4,-2.6 2,-0.2 -1,-0.2 0.874 111.5 50.9 -70.3 -40.3 12.6 109.5 65.5 863 429 B A H X S+ 0 0 53 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.844 113.0 46.1 -67.5 -34.4 9.4 109.6 67.6 864 430 B V H X S+ 0 0 38 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.884 112.6 50.7 -74.1 -40.8 7.5 107.7 64.9 865 431 B Y H X S+ 0 0 26 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.902 109.1 51.8 -63.1 -42.0 10.4 105.3 64.5 866 432 B K H X S+ 0 0 119 -4,-2.6 4,-1.3 2,-0.2 -1,-0.2 0.840 108.3 50.5 -64.3 -36.0 10.4 104.6 68.3 867 433 B I H < S+ 0 0 126 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.917 113.8 44.5 -67.5 -44.1 6.7 103.9 68.3 868 434 B Q H >< S+ 0 0 50 -4,-1.9 3,-0.6 1,-0.2 -2,-0.2 0.800 114.4 49.8 -70.4 -28.8 7.0 101.4 65.4 869 435 B M H 3< S+ 0 0 17 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.735 112.4 48.4 -81.6 -25.0 10.1 99.9 67.1 870 436 B C T 3< 0 0 82 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.059 360.0 360.0-107.0 27.2 8.3 99.5 70.4 871 437 B K < 0 0 91 -3,-0.6 -3,-0.1 -224,-0.1 -4,-0.0 -0.359 360.0 360.0 -66.0 360.0 5.1 97.8 69.3