==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, TOXIN 26-APR-04 1T3C . COMPND 2 MOLECULE: NEUROTOXIN TYPE E; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR R.AGARWAL,S.ESWARAMOORTHY,D.KUMARAN,T.BINZ,S.SWAMINATHAN . 820 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36593.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 542 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 11.7 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 . 13 1.6 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 . 1 0.1 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 . 52 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 206 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.2 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 1 0 3 2 0 1 3 1 1 0 0 2 0 1 0 1 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 . 9 3 8 7 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 ANTIPARALLEL BRIDGES PER LADDER . 3 2 1 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 41 0, 0.0 2,-0.4 0, 0.0 103,-0.1 0.000 360.0 360.0 360.0 166.7 9.8 58.2 24.9 2 2 A K - 0 0 151 721,-0.0 2,-0.5 2,-0.0 34,-0.3 -0.796 360.0-139.7 -96.6 138.5 7.1 58.4 27.5 3 3 A I - 0 0 24 -2,-0.4 2,-0.5 32,-0.1 32,-0.2 -0.852 8.5-141.8-101.3 131.6 7.5 61.0 30.2 4 4 A N - 0 0 25 30,-3.7 2,-0.6 -2,-0.5 719,-0.0 -0.828 11.7-153.6 -93.8 124.9 6.6 60.1 33.8 5 5 A S + 0 0 75 -2,-0.5 2,-0.3 83,-0.0 719,-0.1 -0.893 21.0 178.1-102.9 119.5 4.9 62.9 35.7 6 6 A F - 0 0 12 -2,-0.6 2,-0.4 77,-0.1 81,-0.1 -0.757 28.9-134.9-117.9 163.1 5.4 62.7 39.5 7 7 A N > - 0 0 68 -2,-0.3 3,-1.9 1,-0.1 73,-0.1 -0.863 31.7-120.6-107.7 147.7 4.4 64.6 42.6 8 8 A Y T 3 S+ 0 0 17 -2,-0.4 -1,-0.1 1,-0.3 69,-0.1 0.861 112.8 54.8 -59.6 -34.2 7.3 65.0 45.1 9 9 A N T 3 S+ 0 0 125 67,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.343 73.6 125.9 -82.9 7.5 5.3 63.3 47.7 10 10 A D S < S- 0 0 37 -3,-1.9 3,-0.1 1,-0.1 -4,-0.0 -0.501 73.4-103.4 -62.9 134.1 4.7 60.2 45.6 11 11 A P - 0 0 100 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.225 34.2 -97.0 -62.1 148.5 5.9 57.4 47.8 12 12 A V + 0 0 24 1,-0.2 6,-0.2 -3,-0.1 20,-0.1 -0.475 40.9 178.9 -62.3 132.5 9.3 55.7 47.2 13 13 A N - 0 0 29 4,-1.7 5,-0.2 -2,-0.1 -1,-0.2 0.250 40.0-123.8-121.1 7.0 8.5 52.6 45.2 14 14 A D S S+ 0 0 47 3,-1.7 4,-0.2 1,-0.2 -2,-0.1 0.637 97.5 65.4 58.0 18.0 12.1 51.4 44.8 15 15 A R S S- 0 0 105 2,-0.4 -1,-0.2 710,-0.1 711,-0.1 0.547 120.8 -0.5-126.3 -69.2 11.7 51.4 41.0 16 16 A T S S+ 0 0 0 709,-0.3 17,-3.2 1,-0.2 2,-0.4 0.527 134.0 49.5-103.7 -10.9 11.1 54.8 39.5 17 17 A I E S+A 32 0A 3 15,-0.2 -4,-1.7 708,-0.2 -3,-1.7 -0.954 76.4 117.3-132.8 111.2 11.2 56.7 42.8 18 18 A L E -A 31 0A 5 13,-1.4 13,-3.6 -2,-0.4 2,-0.4 -0.872 62.2 -72.1-155.8-174.5 14.1 56.0 45.2 19 19 A Y E -AB 30 134A 77 115,-2.2 115,-2.0 -2,-0.3 2,-0.4 -0.780 40.9-170.4 -98.6 134.0 17.1 57.6 46.9 20 20 A I E -AB 29 133A 0 9,-2.6 9,-2.8 -2,-0.4 113,-0.2 -0.963 15.6-163.2-125.4 139.9 20.2 58.6 45.0 21 21 A K E - B 0 132A 39 111,-2.6 111,-1.0 -2,-0.4 7,-0.2 -0.902 22.6-151.3-119.2 98.7 23.6 59.8 46.2 22 22 A P > - 0 0 4 0, 0.0 3,-1.6 0, 0.0 2,-0.3 -0.162 35.3 -82.0 -63.2 163.0 25.4 61.4 43.3 23 23 A G T 3 S+ 0 0 39 1,-0.3 3,-0.1 104,-0.2 108,-0.0 -0.522 121.1 28.6 -67.8 129.6 29.2 61.4 43.1 24 24 A G T 3 S+ 0 0 47 1,-0.4 24,-0.5 -2,-0.3 2,-0.3 0.519 100.3 107.1 97.1 5.6 30.5 64.2 45.3 25 25 A C < - 0 0 10 -3,-1.6 -1,-0.4 22,-0.1 -4,-0.0 -0.872 58.6-150.8-116.5 151.9 27.5 64.2 47.7 26 26 A Q S S+ 0 0 150 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.1 0.453 74.5 40.1-101.2 -2.0 27.4 63.0 51.2 27 27 A E S S- 0 0 119 -5,-0.1 2,-0.3 -7,-0.1 -2,-0.0 -0.910 79.3-101.7-142.4 171.2 23.7 61.9 51.4 28 28 A F - 0 0 29 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.3 -0.739 31.6-157.4 -94.0 139.1 20.8 60.3 49.5 29 29 A Y E -A 20 0A 17 -9,-2.8 -9,-2.6 -2,-0.3 2,-0.2 -0.947 28.4-105.9-119.3 139.4 18.1 62.4 47.8 30 30 A K E -A 19 0A 29 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.447 51.4-169.5 -60.3 127.0 14.6 61.3 46.9 31 31 A S E -A 18 0A 0 -13,-3.6 -13,-1.4 -2,-0.2 2,-0.4 -0.903 17.9-146.0-127.5 155.0 14.8 60.9 43.1 32 32 A F E -AC 17 40A 0 8,-2.3 8,-2.8 -2,-0.3 2,-1.5 -0.970 12.6-139.6-127.5 128.7 12.4 60.5 40.3 33 33 A N E + 0 0 11 -17,-3.2 6,-0.2 -2,-0.4 -29,-0.1 -0.618 24.2 177.2 -86.0 85.4 12.8 58.5 37.0 34 34 A I E - 0 0 2 -2,-1.5 -30,-3.7 4,-0.4 2,-0.3 0.832 66.1 -16.5 -59.8 -35.4 11.2 60.9 34.5 35 35 A M E > S- C 0 38A 1 3,-1.4 3,-2.9 -32,-0.2 -1,-0.2 -0.972 103.5 -39.4-162.4 168.5 12.0 58.7 31.6 36 36 A K T 3 S- 0 0 84 -34,-0.3 3,-0.1 -2,-0.3 -2,-0.0 -0.033 124.6 -13.1 -40.2 115.6 14.3 55.8 30.5 37 37 A N T 3 S+ 0 0 27 1,-0.1 109,-2.7 109,-0.1 110,-2.0 0.555 112.0 108.3 64.3 14.2 17.7 56.3 32.1 38 38 A I E < -Cd 35 147A 0 -3,-2.9 -3,-1.4 108,-0.2 -4,-0.4 -0.983 45.8-174.5-125.4 127.5 17.0 59.9 33.1 39 39 A W E - d 0 148A 8 108,-2.4 110,-3.1 -2,-0.5 2,-0.5 -0.921 15.5-146.8-124.0 147.1 16.5 60.9 36.7 40 40 A I E -Cd 32 149A 0 -8,-2.8 -8,-2.3 -2,-0.3 110,-0.2 -0.944 6.3-168.3-114.0 127.2 15.5 64.2 38.4 41 41 A I E - d 0 150A 0 108,-3.3 2,-2.9 -2,-0.5 110,-0.7 -0.937 15.8-149.0-115.3 103.5 16.9 65.1 41.9 42 42 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.355 61.7 106.8 -70.4 63.2 14.8 68.0 43.2 43 43 A E E S- 0 0 23 -2,-2.9 108,-3.0 -14,-0.1 -2,-0.1 -0.985 80.7 -94.8-143.2 152.0 17.8 69.4 45.1 44 44 A R E - d 0 151A 9 29,-0.4 2,-1.1 -2,-0.3 109,-0.2 -0.379 50.4-109.4 -60.7 142.9 20.3 72.2 44.9 45 45 A N + 0 0 12 107,-1.2 -1,-0.1 106,-0.7 139,-0.0 -0.695 46.6 168.2 -80.6 104.0 23.4 70.9 43.2 46 46 A V > + 0 0 39 -2,-1.1 3,-2.1 107,-0.1 -1,-0.2 0.439 27.2 132.5 -94.6 -1.7 26.0 70.7 46.0 47 47 A I T 3 S+ 0 0 55 1,-0.3 -22,-0.1 -3,-0.1 -23,-0.1 -0.267 82.8 4.1 -52.4 129.4 28.5 68.7 44.1 48 48 A G T 3 S+ 0 0 81 -24,-0.5 -1,-0.3 1,-0.2 2,-0.3 0.747 113.3 110.5 65.3 26.4 31.9 70.4 44.5 49 49 A T < - 0 0 41 -3,-2.1 -1,-0.2 -25,-0.3 -3,-0.1 -0.798 59.1-137.1-129.0 171.7 30.6 73.0 46.9 50 50 A T >> - 0 0 81 -2,-0.3 3,-1.9 -3,-0.1 4,-0.6 -0.967 35.5-111.8-125.3 139.3 30.7 74.1 50.6 51 51 A P G >4 S+ 0 0 103 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.821 118.2 55.6 -38.8 -44.4 27.6 75.2 52.4 52 52 A Q G >4 S+ 0 0 130 1,-0.3 3,-3.1 2,-0.2 -3,-0.0 0.864 90.3 73.7 -61.1 -36.1 28.9 78.8 52.6 53 53 A D G <4 S+ 0 0 76 -3,-1.9 -1,-0.3 1,-0.3 -4,-0.0 0.779 92.0 57.9 -47.7 -30.5 29.3 78.9 48.8 54 54 A F G << S+ 0 0 16 -3,-1.3 15,-0.3 -4,-0.6 -1,-0.3 0.604 86.4 94.6 -78.1 -13.5 25.5 79.1 48.6 55 55 A H S < S- 0 0 93 -3,-3.1 14,-0.0 -4,-0.3 -3,-0.0 -0.646 92.5 -94.1 -82.0 137.4 25.5 82.3 50.7 56 56 A P - 0 0 46 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.191 18.1-143.4 -52.0 131.8 25.5 85.5 48.7 57 57 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 0.771 90.9 5.1 -66.3 -26.5 28.9 87.2 48.0 58 58 A T - 0 0 61 1,-0.1 10,-0.2 2,-0.0 0, 0.0 -0.981 60.0-151.3-153.1 155.3 27.0 90.5 48.4 59 59 A S S > S+ 0 0 101 -2,-0.3 3,-1.2 2,-0.1 -1,-0.1 0.900 93.4 44.7 -94.7 -57.9 23.5 91.6 49.4 60 60 A L T 3 S+ 0 0 120 1,-0.3 344,-0.4 341,-0.1 342,-0.3 0.747 121.1 39.6 -60.1 -28.5 22.9 94.9 47.7 61 61 A K T > S+ 0 0 130 340,-0.1 3,-2.3 342,-0.1 4,-0.4 0.370 82.3 133.6-102.8 3.2 24.3 93.7 44.3 62 62 A N T < S+ 0 0 30 -3,-1.2 5,-0.2 1,-0.3 -3,-0.1 -0.336 72.0 24.3 -57.8 123.5 22.8 90.3 44.5 63 63 A G T 3 S+ 0 0 0 3,-2.9 -1,-0.3 -2,-0.1 4,-0.2 0.293 94.1 98.9 104.5 -9.4 21.2 89.5 41.1 64 64 A D S < S- 0 0 82 -3,-2.3 292,-0.3 2,-0.3 -2,-0.1 0.973 110.4 -7.3 -74.3 -55.2 23.3 91.8 39.0 65 65 A S S S+ 0 0 103 1,-0.5 2,-0.3 -4,-0.4 -3,-0.1 0.681 143.8 8.5-109.7 -33.3 25.8 89.4 37.6 66 66 A S - 0 0 23 -5,-0.3 -3,-2.9 91,-0.0 -1,-0.5 -0.949 68.5-138.5-144.0 159.1 24.8 86.3 39.6 67 67 A Y - 0 0 33 -2,-0.3 89,-3.5 -5,-0.2 2,-0.3 -0.949 17.4-170.4-131.6 114.7 22.0 85.6 42.0 68 68 A Y B +H 155 0B 45 -2,-0.5 87,-0.1 87,-0.2 -13,-0.1 -0.768 17.1 156.3-105.0 147.5 22.4 83.7 45.3 69 69 A D > - 0 0 47 85,-0.6 3,-1.9 -15,-0.3 -14,-0.1 -0.508 18.9-168.7-170.0 92.6 19.7 82.3 47.6 70 70 A P T 3 S+ 0 0 29 0, 0.0 -15,-0.1 0, 0.0 -26,-0.1 0.695 88.8 60.5 -58.1 -23.3 20.6 79.4 50.0 71 71 A N T > S+ 0 0 111 -17,-0.1 3,-1.1 2,-0.0 4,-0.3 0.609 77.4 113.4 -83.3 -11.9 16.9 79.0 50.9 72 72 A Y T < S+ 0 0 18 -3,-1.9 -28,-0.1 1,-0.2 -3,-0.1 -0.411 85.3 8.0 -65.0 132.7 15.9 78.2 47.3 73 73 A L T 3 S+ 0 0 0 -2,-0.1 -29,-0.4 -30,-0.1 -1,-0.2 0.819 94.3 118.3 67.5 36.4 14.7 74.6 46.8 74 74 A Q < + 0 0 89 -3,-1.1 2,-0.1 -31,-0.1 -2,-0.1 0.855 53.8 66.3 -98.2 -45.5 14.7 73.7 50.5 75 75 A S S > S- 0 0 51 -4,-0.3 4,-2.1 1,-0.1 3,-0.4 -0.438 84.4-119.7 -79.6 155.1 11.1 72.9 51.4 76 76 A D H > S+ 0 0 101 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.837 116.0 60.2 -60.7 -31.6 9.3 69.8 50.0 77 77 A E H > S+ 0 0 134 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.892 106.5 45.2 -63.5 -39.4 6.8 72.3 48.5 78 78 A E H > S+ 0 0 60 -3,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.866 110.8 53.9 -71.9 -35.2 9.6 73.9 46.5 79 79 A K H X S+ 0 0 23 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.900 108.3 49.5 -65.7 -38.4 11.0 70.5 45.5 80 80 A D H X S+ 0 0 25 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.890 111.0 50.6 -66.1 -38.1 7.5 69.6 44.2 81 81 A R H X S+ 0 0 64 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.930 111.9 45.9 -64.7 -45.5 7.5 72.9 42.2 82 82 A F H X S+ 0 0 2 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.935 112.8 51.2 -61.9 -46.6 10.9 72.3 40.7 83 83 A L H X S+ 0 0 1 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.929 111.8 47.1 -57.2 -45.7 9.9 68.7 39.9 84 84 A K H X S+ 0 0 84 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.889 112.5 49.3 -66.0 -38.2 6.7 70.0 38.2 85 85 A I H X S+ 0 0 1 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.956 112.5 46.5 -66.4 -48.8 8.6 72.7 36.3 86 86 A V H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.931 113.0 50.9 -59.9 -41.3 11.2 70.3 35.0 87 87 A T H X S+ 0 0 8 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.2 0.921 107.7 52.3 -61.8 -43.5 8.5 67.8 34.1 88 88 A K H X S+ 0 0 19 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.926 109.9 49.4 -58.3 -44.8 6.6 70.4 32.1 89 89 A I H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.881 108.9 51.7 -63.9 -38.4 9.7 71.3 30.2 90 90 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.913 110.3 49.5 -64.5 -39.3 10.4 67.6 29.4 91 91 A N H < S+ 0 0 44 -4,-2.5 4,-0.3 2,-0.2 -2,-0.2 0.874 110.4 50.5 -66.0 -35.1 6.8 67.3 28.1 92 92 A R H >< S+ 0 0 3 -4,-2.2 3,-1.1 2,-0.2 4,-0.3 0.936 112.3 46.6 -66.4 -44.8 7.4 70.5 26.0 93 93 A I H >< S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.3 7,-0.3 0.894 113.3 49.1 -62.7 -38.8 10.6 69.0 24.6 94 94 A N T 3< S+ 0 0 49 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.468 94.3 76.9 -80.4 -0.9 8.7 65.7 24.0 95 95 A N T < S+ 0 0 88 -3,-1.1 2,-0.4 -4,-0.3 -1,-0.2 0.569 91.3 61.4 -84.0 -9.3 5.9 67.6 22.3 96 96 A N S <> S- 0 0 35 -3,-1.1 4,-2.9 -4,-0.3 3,-0.3 -0.961 83.2-131.1-122.0 134.6 8.1 68.0 19.2 97 97 A L H > S+ 0 0 154 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.867 110.1 50.8 -49.2 -42.6 9.4 65.1 17.1 98 98 A S H > S+ 0 0 25 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.909 111.4 47.6 -64.6 -40.9 12.9 66.5 17.1 99 99 A G H > S+ 0 0 0 -3,-0.3 4,-2.4 -6,-0.2 -2,-0.2 0.928 110.7 51.9 -64.1 -44.6 12.8 66.9 20.9 100 100 A G H X S+ 0 0 11 -4,-2.9 4,-2.9 -7,-0.3 -2,-0.2 0.916 108.5 51.4 -57.6 -43.9 11.5 63.3 21.3 101 101 A I H X S+ 0 0 90 -4,-2.4 4,-2.7 -5,-0.2 -1,-0.2 0.900 108.4 51.5 -60.4 -42.3 14.4 62.1 19.1 102 102 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.924 112.3 45.9 -60.8 -44.4 16.9 63.9 21.3 103 103 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.906 111.3 52.4 -65.4 -41.9 15.4 62.3 24.4 104 104 A E H X S+ 0 0 67 -4,-2.9 4,-1.0 2,-0.2 -2,-0.2 0.933 109.9 48.2 -59.1 -47.7 15.3 58.9 22.8 105 105 A E H >< S+ 0 0 27 -4,-2.7 3,-0.7 1,-0.2 4,-0.3 0.916 109.5 53.6 -60.0 -44.8 19.0 59.2 21.9 106 106 A L H >< S+ 0 0 0 -4,-2.3 3,-1.2 1,-0.2 -1,-0.2 0.899 104.9 54.4 -57.3 -41.2 19.9 60.3 25.4 107 107 A S H 3< S+ 0 0 4 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.763 112.9 42.8 -68.1 -22.4 18.1 57.2 26.9 108 108 A K T << S+ 0 0 105 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.287 86.9 94.4-105.6 10.9 20.2 54.9 24.7 109 109 A A < + 0 0 0 -3,-1.2 -1,-0.2 -4,-0.3 3,-0.1 -0.150 57.7 175.6 -96.0 41.4 23.6 56.6 25.2 110 110 A N - 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0 0 72 -2,-0.7 4,-2.4 1,-0.1 5,-0.2 -0.133 17.9-117.1 -61.1 158.4 -12.8 28.3 13.3 676 264 B S H > S+ 0 0 107 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.777 117.5 55.5 -67.2 -25.5 -13.2 32.0 14.3 677 265 B A H > S+ 0 0 63 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.890 108.5 44.8 -73.8 -41.8 -13.8 30.7 17.9 678 266 B Q H > S+ 0 0 33 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.902 111.7 54.1 -66.9 -41.2 -10.5 28.8 17.9 679 267 B S H X S+ 0 0 63 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.855 109.9 48.3 -60.2 -34.7 -8.8 31.8 16.4 680 268 B N H X S+ 0 0 90 -4,-1.3 4,-2.7 1,-0.2 -1,-0.2 0.813 105.7 56.7 -76.2 -32.0 -10.2 33.8 19.2 681 269 B D H X S+ 0 0 52 -4,-1.7 4,-2.1 2,-0.2 5,-0.3 0.836 103.7 54.8 -68.5 -32.1 -9.1 31.3 21.9 682 270 B I H X S+ 0 0 9 -4,-1.7 4,-2.1 2,-0.2 5,-0.2 0.981 113.2 41.2 -61.8 -56.9 -5.5 31.7 20.6 683 271 B Y H X S+ 0 0 62 -4,-1.4 4,-2.6 2,-0.2 5,-0.2 0.933 115.8 49.4 -55.4 -54.5 -5.6 35.4 21.1 684 272 B T H X S+ 0 0 69 -4,-2.7 4,-2.2 1,-0.2 5,-0.2 0.940 114.8 41.7 -53.7 -56.7 -7.4 35.4 24.4 685 273 B N H X S+ 0 0 68 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.833 114.4 52.0 -64.3 -33.4 -5.2 32.9 26.1 686 274 B L H X S+ 0 0 6 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.906 109.1 50.7 -70.4 -39.5 -2.0 34.4 24.8 687 275 B L H X S+ 0 0 22 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.942 109.4 49.8 -62.4 -47.4 -3.0 37.8 26.0 688 276 B A H X S+ 0 0 53 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.891 111.9 50.3 -59.0 -38.0 -3.7 36.5 29.5 689 277 B D H X S+ 0 0 35 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.908 110.5 47.3 -67.4 -42.2 -0.4 34.8 29.4 690 278 B Y H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.826 110.4 54.1 -69.2 -28.8 1.5 37.9 28.4 691 279 B K H X S+ 0 0 110 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.918 107.8 49.1 -69.5 -41.2 -0.4 39.9 31.0 692 280 B K H X S+ 0 0 108 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.908 110.3 51.5 -63.1 -41.1 0.8 37.4 33.7 693 281 B I H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 5,-0.2 0.903 106.5 55.3 -62.8 -38.2 4.3 37.8 32.4 694 282 B A H X S+ 0 0 2 -4,-2.0 4,-1.6 1,-0.2 34,-0.5 0.900 110.3 44.0 -62.3 -40.5 4.0 41.6 32.6 695 283 B S H X S+ 0 0 46 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.846 113.5 51.9 -74.3 -30.6 3.1 41.3 36.3 696 284 B K H >< S+ 0 0 9 -4,-2.2 3,-1.5 1,-0.2 4,-0.5 0.958 109.9 47.7 -65.7 -51.4 5.8 38.8 36.9 697 285 B L H >< S+ 0 0 0 -4,-3.0 3,-1.5 1,-0.3 -2,-0.2 0.863 101.4 66.4 -56.9 -38.9 8.5 41.0 35.3 698 286 B S H 3< S+ 0 0 9 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.778 102.5 48.0 -55.3 -26.9 7.2 44.0 37.4 699 287 B K T << S+ 0 0 123 -3,-1.5 -1,-0.3 -4,-0.6 2,-0.2 0.543 81.2 121.1 -92.9 -9.5 8.4 42.2 40.5 700 288 B V < - 0 0 5 -3,-1.5 2,-0.4 -4,-0.5 -166,-0.3 -0.377 39.7-171.6 -63.4 123.7 11.9 41.2 39.3 701 289 B Q - 0 0 95 -168,-2.9 2,-0.3 -2,-0.2 -166,-0.3 -0.952 15.9-138.6-114.7 134.4 14.7 42.7 41.5 702 290 B V - 0 0 12 -2,-0.4 -168,-0.0 1,-0.1 6,-0.0 -0.732 12.6-147.6 -99.9 145.9 18.3 42.2 40.1 703 291 B S S S+ 0 0 100 -2,-0.3 -1,-0.1 1,-0.2 -169,-0.0 0.684 94.6 21.3 -78.9 -18.9 21.4 41.3 42.1 704 292 B N S > S- 0 0 89 -563,-0.0 3,-2.3 1,-0.0 -1,-0.2 -0.982 75.7-129.8-148.3 135.7 23.5 43.5 39.7 705 293 B P G > S+ 0 0 3 0, 0.0 3,-2.0 0, 0.0 -561,-0.1 0.705 102.0 80.6 -60.7 -17.1 22.3 46.3 37.5 706 294 B L G 3 S+ 0 0 30 1,-0.3 -408,-0.2 2,-0.1 4,-0.1 0.742 87.6 59.1 -59.0 -20.9 24.1 44.6 34.7 707 295 B L G X> S+ 0 0 20 -3,-2.3 3,-1.6 1,-0.2 4,-0.6 0.595 79.5 88.2 -85.0 -13.6 21.0 42.4 34.5 708 296 B N H X> S+ 0 0 56 -3,-2.0 4,-1.1 1,-0.3 3,-1.1 0.822 75.6 65.7 -56.5 -37.4 18.6 45.3 33.8 709 297 B P H 3> S+ 0 0 11 0, 0.0 4,-1.4 0, 0.0 -1,-0.3 0.736 92.2 64.6 -60.5 -19.3 19.0 45.1 30.0 710 298 B Y H <> S+ 0 0 10 -3,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.870 95.6 57.2 -70.5 -34.1 17.3 41.7 30.2 711 299 B K H S+ 0 0 51 -4,-2.2 5,-2.7 -5,-0.2 4,-0.5 0.967 114.2 40.4 -60.0 -49.5 9.5 44.4 27.6 716 304 B A H ><5S+ 0 0 78 -4,-2.5 3,-1.0 3,-0.2 -2,-0.2 0.946 115.2 50.7 -62.5 -51.7 10.1 44.6 23.8 717 305 B K H 3<5S+ 0 0 8 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.890 116.8 38.6 -54.7 -47.3 9.4 41.0 23.1 718 306 B Y H 3<5S- 0 0 0 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.390 110.2-115.6 -90.2 4.3 6.0 40.9 24.9 719 307 B G T <<5 + 0 0 3 -3,-1.0 12,-2.8 -4,-0.5 16,-0.3 0.921 57.8 165.0 63.9 45.7 4.9 44.4 23.7 720 308 B L E < -D 730 0N 1 -5,-2.7 2,-0.4 10,-0.2 10,-0.2 -0.604 30.8-151.4 -98.5 156.9 4.9 45.8 27.2 721 309 B D E -D 729 0N 38 8,-2.9 8,-2.7 -2,-0.2 2,-0.5 -0.943 12.8-140.8-121.6 142.5 4.8 49.4 28.6 722 310 B K E -D 728 0N 76 -2,-0.4 6,-0.3 6,-0.2 8,-0.0 -0.926 21.5-144.0-106.7 124.3 6.3 50.4 31.9 723 311 B D > - 0 0 68 4,-3.3 3,-2.2 -2,-0.5 -719,-0.1 -0.164 33.7 -88.6 -82.0 179.5 4.2 52.9 33.8 724 312 B A T 3 S+ 0 0 30 1,-0.3 -691,-0.2 2,-0.1 -708,-0.1 0.698 128.6 54.8 -59.7 -19.6 5.3 55.8 36.1 725 313 B S T 3 S- 0 0 59 2,-0.2 -709,-0.3 -710,-0.1 -1,-0.3 0.465 121.3-106.6 -93.7 -1.4 5.4 53.4 39.0 726 314 B G S < S+ 0 0 3 -3,-2.2 2,-0.5 1,-0.3 -2,-0.1 0.635 75.2 139.5 86.5 14.3 7.7 51.0 37.2 727 315 B I - 0 0 55 -28,-0.0 -4,-3.3 2,-0.0 2,-0.3 -0.807 45.4-138.8 -96.1 131.5 4.9 48.5 36.6 728 316 B Y E +D 722 0N 11 -34,-0.5 2,-0.3 -2,-0.5 -6,-0.2 -0.692 24.0 175.2 -89.5 139.9 4.8 46.7 33.2 729 317 B S E -D 721 0N 61 -8,-2.7 -8,-2.9 -2,-0.3 2,-0.3 -0.978 38.8 -97.3-140.3 152.2 1.5 46.1 31.4 730 318 B V E -D 720 0N 15 -2,-0.3 2,-0.9 -10,-0.2 -10,-0.2 -0.558 30.1-136.7 -71.9 127.3 0.7 44.7 28.0 731 319 B N > - 0 0 35 -12,-2.8 4,-2.4 -2,-0.3 3,-0.4 -0.792 14.8-151.1 -83.1 107.5 0.2 47.5 25.4 732 320 B I H > S+ 0 0 76 -2,-0.9 4,-2.2 1,-0.2 -1,-0.2 0.819 93.2 51.4 -52.0 -36.5 -2.9 46.0 23.6 733 321 B N H > S+ 0 0 106 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.901 110.8 47.4 -69.8 -39.8 -2.0 47.7 20.4 734 322 B K H > S+ 0 0 85 -3,-0.4 4,-2.5 -15,-0.2 -2,-0.2 0.862 110.2 54.8 -67.5 -34.4 1.6 46.3 20.5 735 323 B F H X S+ 0 0 0 -4,-2.4 4,-3.9 -16,-0.3 5,-0.2 0.940 104.6 52.2 -63.4 -48.0 0.1 42.9 21.3 736 324 B N H X S+ 0 0 59 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.867 111.7 47.1 -57.1 -38.1 -2.1 43.0 18.2 737 325 B D H X S+ 0 0 81 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.911 114.2 46.9 -70.0 -41.3 0.9 43.7 16.1 738 326 B I H X S+ 0 0 14 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.939 112.9 49.8 -64.5 -46.2 2.9 41.0 17.8 739 327 B F H X S+ 0 0 29 -4,-3.9 4,-1.3 2,-0.2 -2,-0.2 0.940 113.1 44.9 -58.2 -51.2 0.0 38.5 17.4 740 328 B K H >X S+ 0 0 128 -4,-2.4 4,-0.6 -5,-0.2 3,-0.5 0.944 111.4 55.3 -58.2 -46.7 -0.5 39.3 13.7 741 329 B K H >< S+ 0 0 47 -4,-2.6 3,-1.1 1,-0.2 4,-0.5 0.882 101.4 57.7 -53.0 -44.9 3.3 39.1 13.2 742 330 B L H 3< S+ 0 0 0 -4,-2.4 3,-0.5 1,-0.3 -1,-0.2 0.871 115.2 34.8 -56.9 -41.1 3.5 35.6 14.7 743 331 B Y H << S+ 0 0 37 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.329 94.2 87.4 -98.8 8.9 1.0 34.1 12.2 744 332 B S S << S+ 0 0 58 -3,-1.1 2,-0.5 -4,-0.6 -1,-0.2 0.686 76.9 80.6 -77.1 -17.6 2.2 36.3 9.3 745 333 B F + 0 0 10 -4,-0.5 2,-0.3 -3,-0.5 3,-0.1 -0.806 59.2 153.9 -93.3 123.3 4.8 33.6 8.6 746 334 B T > - 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0 0 18 -2,-3.5 3,-2.8 -9,-0.2 4,-0.2 -0.575 51.8 -45.8 -81.4 136.4 17.9 28.7 -11.4 789 377 B N G > S+ 0 0 108 1,-0.3 3,-2.5 -2,-0.3 4,-0.3 -0.138 137.5 10.0 45.8-121.2 17.6 31.0 -14.4 790 378 B N G > S+ 0 0 115 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.771 122.1 70.4 -56.0 -28.9 15.3 29.4 -17.0 791 379 B L G < >S+ 0 0 39 -3,-2.8 6,-1.9 1,-0.3 5,-1.1 0.679 79.5 78.9 -64.0 -16.0 14.3 26.9 -14.4 792 380 B K G X 5S+ 0 0 116 -3,-2.5 3,-2.1 -4,-0.2 -1,-0.3 0.869 70.4 101.5 -58.7 -37.3 12.6 29.8 -12.7 793 381 B V G X 5S- 0 0 75 -3,-1.5 3,-2.1 -4,-0.3 4,-0.1 -0.262 108.3 -18.5 -53.6 123.7 9.7 29.3 -15.2 794 382 B N G 3 5S- 0 0 142 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.779 119.6 -69.1 45.1 31.4 6.8 27.4 -13.7 795 383 B F G X>5S+ 0 0 64 -3,-2.1 3,-1.0 1,-0.1 4,-0.7 0.906 80.6 166.8 55.1 44.2 9.2 26.3 -11.0 796 384 B R G X4< + 0 0 77 -3,-2.1 3,-0.6 -5,-1.1 -4,-0.2 0.806 66.9 63.7 -57.9 -33.0 11.0 24.1 -13.6 797 385 B G G 34 S+ 0 0 0 -6,-1.9 -1,-0.2 1,-0.2 9,-0.2 0.827 103.1 45.8 -63.8 -33.3 13.9 23.7 -11.2 798 386 B Q G <4 S+ 0 0 0 -3,-1.0 -184,-2.2 -7,-0.3 2,-0.6 0.568 84.5 113.0 -86.0 -10.3 11.8 21.8 -8.7 799 387 B N B XX -B 613 0L 13 -4,-0.7 4,-1.8 -3,-0.6 3,-0.6 -0.516 54.9-159.8 -67.8 112.3 10.2 19.6 -11.3 800 388 B A T 34 S+ 0 0 5 -188,-3.5 2,-0.6 -2,-0.6 -1,-0.2 0.813 91.3 48.3 -62.0 -30.8 11.5 16.1 -10.7 801 389 B N T 34 S+ 0 0 87 -189,-0.6 -1,-0.3 1,-0.1 -2,-0.1 -0.590 118.7 34.9-110.4 66.4 10.6 15.2 -14.2 802 390 B L T <4 S+ 0 0 102 -3,-0.6 -2,-0.2 -2,-0.6 -1,-0.1 0.056 126.3 37.2 177.2 -26.8 12.2 18.1 -16.1 803 391 B N >< + 0 0 17 -4,-1.8 3,-1.4 1,-0.1 4,-0.1 -0.489 61.6 165.8-142.1 65.3 15.2 18.6 -13.8 804 392 B P G > + 0 0 90 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.693 61.4 88.0 -53.9 -24.5 16.4 15.1 -12.8 805 393 B R G 3 S+ 0 0 197 1,-0.3 -33,-0.1 -3,-0.1 -26,-0.1 0.861 76.6 65.1 -43.2 -46.8 19.6 16.7 -11.6 806 394 B I G < S+ 0 0 0 -3,-1.4 -34,-1.9 -9,-0.2 2,-0.3 0.600 95.5 65.7 -58.6 -15.6 18.2 17.4 -8.1 807 395 B I B < S-E 771 0O 34 -3,-2.3 -36,-0.2 -36,-0.2 -34,-0.0 -0.864 84.7-114.7-114.6 148.4 17.7 13.7 -7.2 808 396 B T - 0 0 55 -38,-2.1 -38,-0.2 -2,-0.3 -2,-0.1 -0.543 37.8-108.6 -78.3 141.0 20.3 11.0 -6.7 809 397 B P - 0 0 127 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.202 20.5-133.5 -66.7 157.0 20.5 8.0 -9.1 810 398 B I - 0 0 108 1,-0.1 5,-0.0 4,-0.0 0, 0.0 -0.950 17.9-127.5-113.6 132.0 19.4 4.5 -8.3 811 399 B T - 0 0 103 -2,-0.4 2,-1.4 1,-0.2 -1,-0.1 0.577 20.9-139.6 -55.3 -18.4 21.7 1.7 -9.3 812 400 B G S > S+ 0 0 34 1,-0.2 4,-2.4 0, 0.0 -1,-0.2 -0.138 105.2 61.0 82.2 -47.9 19.2 -0.4 -11.2 813 401 B R H > S+ 0 0 209 -2,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.837 106.9 45.9 -74.9 -34.9 20.9 -3.4 -9.6 814 402 B G H > S+ 0 0 21 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.823 111.9 52.4 -72.6 -30.4 19.7 -1.8 -6.5 815 403 B L H > S+ 0 0 71 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.892 105.9 52.0 -71.7 -40.9 16.4 -1.2 -8.1 816 404 B V H X S+ 0 0 78 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.863 105.2 56.8 -63.6 -35.0 16.1 -4.9 -9.1 817 405 B K H < S+ 0 0 153 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.945 107.7 48.4 -59.7 -47.5 16.7 -5.8 -5.4 818 406 B K H < S+ 0 0 92 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.938 106.3 57.1 -56.3 -52.0 13.8 -3.7 -4.4 819 407 B I H < S+ 0 0 108 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.867 79.1 101.6 -48.5 -49.0 11.5 -5.2 -7.1 820 408 B I < 0 0 90 -4,-1.8 -4,-0.0 -3,-0.1 -3,-0.0 -0.182 360.0 360.0 -45.7 117.4 11.9 -8.8 -5.8 821 409 B R 0 0 266 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.147 360.0 360.0 77.1 360.0 8.8 -9.5 -3.8