==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 01-AUG-13 4M0G . COMPND 2 MOLECULE: ADENYLOSUCCINATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR K.TAN,M.ZHOU,R.ZHANG,K.KWON,W.F.ANDERSON,A.JOACHIMIAK,MIDWES . 837 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 600 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 95 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 65 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 98 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 232 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.3 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 1 1 0 3 3 5 2 2 2 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 3 7 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 PARALLEL BRIDGES PER LADDER . 7 0 6 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 ANTIPARALLEL BRIDGES PER LADDER . 1 4 2 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 0 A A 0 0 102 0, 0.0 2,-0.1 0, 0.0 423,-0.1 0.000 360.0 360.0 360.0 62.3 -2.6 9.3 3.3 2 1 A X - 0 0 49 249,-0.1 2,-0.1 1,-0.1 205,-0.1 -0.412 360.0-171.8 -70.5 137.8 -0.8 8.9 6.7 3 2 A S + 0 0 15 207,-0.5 209,-1.9 203,-0.3 2,-0.3 -0.513 25.4 140.7-133.9 65.1 -0.6 5.3 7.9 4 3 A S E -a 212 0A 1 207,-0.2 251,-1.8 -2,-0.1 2,-0.4 -0.830 26.4-166.9-110.0 150.2 0.7 5.1 11.4 5 4 A V E -ab 213 255A 0 207,-2.6 209,-3.1 -2,-0.3 2,-0.5 -0.999 6.7-160.1-135.3 130.1 -0.4 2.8 14.3 6 5 A V E -ab 214 256A 0 249,-2.5 251,-3.6 -2,-0.4 2,-0.5 -0.943 9.2-163.0-105.6 132.1 0.4 3.0 18.0 7 6 A V E +ab 215 257A 3 207,-2.6 209,-2.6 -2,-0.5 2,-0.3 -0.973 21.2 156.6-115.6 124.4 -0.0 -0.1 20.0 8 7 A V E - b 0 258A 1 249,-2.3 251,-3.0 -2,-0.5 2,-0.2 -0.997 43.9-110.7-145.0 146.7 -0.2 0.2 23.7 9 8 A G E - b 0 259A 4 209,-0.4 211,-2.1 -2,-0.3 251,-0.2 -0.535 22.4-151.8 -68.4 143.7 -1.6 -1.8 26.7 10 9 A T S S+ 0 0 0 249,-2.3 302,-0.1 209,-0.2 250,-0.1 0.513 74.3 33.7 -95.7 -8.5 -4.6 0.1 28.2 11 10 A Q S S- 0 0 0 248,-0.4 210,-1.8 209,-0.1 211,-0.5 0.058 116.1 -50.8-119.8-134.5 -4.2 -1.3 31.8 12 11 A W S S- 0 0 19 253,-0.5 255,-0.2 1,-0.4 2,-0.1 0.057 91.4 -84.5-101.5 24.9 -1.3 -2.2 34.0 13 12 A G S S+ 0 0 13 205,-0.1 -1,-0.4 253,-0.1 252,-0.2 -0.383 101.5 83.1 99.6 176.8 0.5 -4.5 31.6 14 13 A D + 0 0 68 -2,-0.1 -2,-0.0 1,-0.1 -1,-0.0 0.753 54.0 130.1 57.4 28.8 -0.0 -8.2 30.8 15 14 A E S S- 0 0 8 244,-0.1 309,-0.2 246,-0.1 -1,-0.1 0.640 83.8-102.2 -82.7 -17.3 -2.9 -7.3 28.4 16 15 A G >> + 0 0 35 243,-0.1 4,-1.0 245,-0.1 3,-0.6 0.697 68.4 151.4 97.7 26.2 -1.4 -9.4 25.6 17 16 A K H 3> + 0 0 29 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.788 63.4 72.4 -54.9 -28.7 0.2 -6.6 23.6 18 17 A G H 3> S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.911 95.4 44.6 -56.3 -52.6 2.7 -9.1 22.4 19 18 A K H <> S+ 0 0 42 -3,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.905 117.4 45.8 -60.4 -44.8 0.5 -11.1 20.0 20 19 A I H X S+ 0 0 1 -4,-1.0 4,-2.5 2,-0.2 -1,-0.2 0.818 111.7 51.6 -67.6 -37.4 -1.0 -7.9 18.5 21 20 A T H X S+ 0 0 14 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.900 107.6 52.4 -66.7 -43.1 2.3 -6.3 18.2 22 21 A D H X S+ 0 0 56 -4,-2.4 4,-1.4 -5,-0.2 -2,-0.2 0.933 112.1 46.9 -57.8 -47.7 3.7 -9.4 16.4 23 22 A F H >X S+ 0 0 97 -4,-2.0 4,-1.0 1,-0.2 3,-0.9 0.973 114.1 44.4 -57.6 -59.6 0.8 -9.2 13.9 24 23 A L H 3X S+ 0 0 2 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.819 108.5 61.3 -58.6 -32.6 1.0 -5.4 13.2 25 24 A S H >< S+ 0 0 2 -4,-2.4 3,-0.6 1,-0.2 -1,-0.2 0.852 95.2 60.0 -59.1 -40.8 4.8 -5.8 12.9 26 25 A E H << S+ 0 0 50 -4,-1.4 -1,-0.2 -3,-0.9 -2,-0.2 0.912 111.7 39.4 -55.7 -42.3 4.5 -8.2 10.0 27 26 A H H 3< S+ 0 0 99 -4,-1.0 -1,-0.2 -3,-0.2 -2,-0.2 0.484 97.9 101.2 -90.3 -3.5 2.6 -5.5 8.0 28 27 A A << - 0 0 0 -4,-0.6 184,-0.2 -3,-0.6 3,-0.1 -0.492 51.0-165.6 -80.8 151.4 4.8 -2.6 9.1 29 28 A E S S+ 0 0 59 182,-2.7 35,-1.9 1,-0.4 2,-0.4 0.655 84.6 25.7-101.7 -26.5 7.6 -1.0 7.1 30 29 A V E -cd 64 212A 8 181,-1.8 183,-2.9 33,-0.2 2,-0.4 -0.996 68.0-167.1-136.9 138.0 9.0 0.8 10.0 31 30 A V E -cd 65 213A 0 33,-2.5 35,-2.4 -2,-0.4 2,-0.4 -0.998 13.0-173.6-129.8 131.5 8.8 -0.1 13.7 32 31 A A E -cd 66 214A 0 181,-3.0 183,-2.7 -2,-0.4 2,-0.3 -0.955 22.2-152.0-133.5 140.3 9.7 2.4 16.5 33 32 A R E +cd 67 215A 16 33,-2.6 35,-1.9 -2,-0.4 37,-0.2 -0.829 15.0 180.0 -98.6 150.4 10.1 2.5 20.3 34 33 A Y + 0 0 0 181,-0.5 2,-0.3 -2,-0.3 202,-0.1 0.481 56.3 15.1-134.0 -7.5 9.6 6.0 21.8 35 34 A Q S S+ 0 0 6 2,-0.1 -1,-0.3 200,-0.1 36,-0.2 -0.983 86.6 44.5-159.9 165.7 10.1 5.7 25.6 36 35 A G B -j 71 0B 0 34,-0.6 36,-1.9 -2,-0.3 2,-0.2 -0.386 64.2-109.2 92.6-173.5 11.5 3.6 28.3 37 36 A G - 0 0 0 34,-0.2 2,-2.2 -2,-0.1 36,-0.1 -0.361 67.7 -32.8-132.7-143.5 14.7 1.7 28.5 38 37 A N 0 0 12 1,-0.2 15,-0.2 34,-0.2 -2,-0.1 -0.369 360.0 360.0 -82.8 61.1 15.8 -1.9 28.4 39 38 A N 0 0 50 -2,-2.2 -1,-0.2 13,-0.5 14,-0.1 0.293 360.0 360.0 -78.1 360.0 12.6 -3.0 30.2 40 ! 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 41 40 A G 0 0 56 0, 0.0 2,-0.5 0, 0.0 11,-0.2 0.000 360.0 360.0 360.0 128.3 10.8 -7.5 27.4 42 41 A H E -K 51 0C 35 9,-2.1 9,-2.3 -24,-0.0 2,-0.8 -0.899 360.0-147.8-105.7 131.2 8.9 -9.0 24.5 43 42 A T E +K 50 0C 92 -2,-0.5 7,-0.3 7,-0.2 2,-0.2 -0.718 29.4 158.9-111.3 92.5 9.0 -12.7 24.0 44 43 A I E -K 49 0C 20 5,-2.6 5,-6.0 -2,-0.8 2,-0.3 -0.636 33.1-153.7-117.0 158.6 8.9 -13.9 20.4 45 44 A V 0 0 114 3,-0.3 -2,-0.0 -2,-0.2 5,-0.0 -0.749 360.0 360.0-134.2 92.3 9.8 -17.0 18.3 46 45 A F 0 0 134 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.594 360.0 360.0 -90.5 360.0 10.5 -16.1 14.6 47 ! 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 48 49 A K 0 0 116 0, 0.0 2,-0.4 0, 0.0 -3,-0.3 0.000 360.0 360.0 360.0 119.7 12.6 -18.2 21.0 49 50 A Y E -K 44 0C 29 -5,-6.0 -5,-2.6 2,-0.0 2,-0.4 -0.918 360.0-164.3-122.1 145.0 13.7 -14.5 21.2 50 51 A K E -K 43 0C 81 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.992 12.9-164.5-125.8 122.7 13.3 -11.8 23.9 51 52 A L E +K 42 0C 5 -9,-2.3 -9,-2.1 -2,-0.4 5,-0.1 -0.827 16.8 169.9-107.0 149.5 13.8 -8.2 23.0 52 53 A H S S+ 0 0 69 -2,-0.3 -13,-0.5 -11,-0.2 -1,-0.1 0.717 80.4 2.2-119.6 -56.4 14.4 -5.3 25.4 53 54 A L S S+ 0 0 0 -15,-0.2 -20,-0.1 24,-0.1 -2,-0.1 0.758 109.0 86.5-103.5 -39.0 15.5 -2.1 23.5 54 55 A I S S- 0 0 4 1,-0.1 -22,-0.1 24,-0.1 13,-0.1 -0.467 83.8-113.6 -71.7 129.5 15.3 -3.2 19.9 55 56 A P > - 0 0 0 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.144 27.5-108.6 -61.2 161.5 11.9 -2.8 18.2 56 57 A S G > S+ 0 0 7 1,-0.3 3,-0.5 2,-0.1 4,-0.1 0.507 108.6 71.6 -76.4 -4.3 10.1 -6.0 17.1 57 58 A G G > + 0 0 0 1,-0.2 3,-1.7 2,-0.1 6,-0.3 0.474 67.8 99.0 -87.4 0.2 10.6 -5.5 13.4 58 59 A I G < S+ 0 0 1 -3,-1.3 -1,-0.2 1,-0.3 36,-0.2 0.787 70.7 64.6 -60.8 -29.6 14.3 -6.3 13.7 59 60 A F G < S+ 0 0 17 -3,-0.5 2,-0.7 1,-0.1 -1,-0.3 0.709 89.8 74.9 -69.2 -21.3 13.8 -9.9 12.5 60 61 A Y S X S- 0 0 76 -3,-1.7 3,-1.8 1,-0.1 -1,-0.1 -0.863 75.5-151.4 -96.6 114.2 12.7 -8.7 9.1 61 62 A K T 3 S+ 0 0 113 -2,-0.7 -1,-0.1 1,-0.3 -2,-0.0 0.764 92.4 51.1 -54.0 -34.4 15.7 -7.5 7.2 62 63 A E T 3 S+ 0 0 135 2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.577 89.4 94.1 -85.2 -12.8 13.7 -4.9 5.1 63 64 A K S < S- 0 0 16 -3,-1.8 2,-0.4 -6,-0.3 -33,-0.2 -0.720 72.4-133.7 -89.7 126.9 12.0 -3.3 8.1 64 65 A I E -c 30 0A 45 -35,-1.9 -33,-2.5 -2,-0.5 2,-0.5 -0.617 19.7-157.0 -76.6 130.2 13.6 -0.1 9.5 65 66 A C E -ce 31 95A 0 29,-2.8 31,-3.0 -2,-0.4 2,-0.5 -0.947 7.5-162.7-118.9 123.9 13.7 -0.2 13.3 66 67 A V E -ce 32 96A 0 -35,-2.4 -33,-2.6 -2,-0.5 2,-0.7 -0.866 19.2-162.7-114.8 127.6 14.0 3.0 15.3 67 68 A I E -ce 33 97A 0 29,-3.0 31,-2.2 -2,-0.5 34,-0.2 -0.943 36.6-143.7 -99.3 110.1 15.0 3.7 18.9 68 69 A G > - 0 0 0 -35,-1.9 3,-1.4 -2,-0.7 178,-0.2 -0.104 22.1-100.6 -77.8 173.4 13.6 7.2 19.3 69 70 A N T 3 S+ 0 0 2 1,-0.2 33,-0.4 176,-0.2 177,-0.2 0.663 112.8 72.1 -64.9 -17.5 14.9 10.2 21.2 70 71 A G T 3 S+ 0 0 6 175,-2.5 -34,-0.6 -37,-0.2 -1,-0.2 0.576 82.9 87.4 -77.6 -8.6 12.5 9.4 24.1 71 72 A L B < S-j 36 0B 1 -3,-1.4 31,-1.6 174,-0.3 2,-0.5 -0.426 70.0-134.7 -88.6 164.5 14.4 6.4 25.4 72 73 A V E -l 102 0D 0 -36,-1.9 2,-0.6 29,-0.2 31,-0.2 -0.987 28.2-154.4-111.8 129.5 17.3 6.0 27.8 73 74 A V E -l 103 0D 0 29,-3.7 31,-2.2 -2,-0.5 3,-0.1 -0.892 19.6-156.3-117.2 117.9 19.9 3.6 26.4 74 75 A D > - 0 0 14 -2,-0.6 4,-2.6 29,-0.2 5,-0.2 -0.812 16.8-159.1 -80.2 109.2 22.4 1.5 28.3 75 76 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.832 89.2 53.0 -65.3 -29.5 25.0 1.2 25.5 76 77 A K H > S+ 0 0 84 28,-0.3 4,-1.6 2,-0.2 5,-0.1 0.932 111.4 43.8 -67.5 -48.1 26.5 -1.9 27.1 77 78 A A H > S+ 0 0 17 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.874 110.7 56.9 -63.6 -37.6 23.1 -3.7 27.4 78 79 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.923 107.2 48.0 -61.0 -43.4 22.3 -2.6 23.8 79 80 A L H X S+ 0 0 28 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.820 109.2 53.7 -65.1 -32.2 25.5 -4.3 22.5 80 81 A E H X S+ 0 0 113 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.898 109.1 48.9 -67.9 -39.1 24.6 -7.4 24.5 81 82 A E H X S+ 0 0 11 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.879 111.9 48.6 -68.3 -38.7 21.2 -7.4 22.8 82 83 A L H X S+ 0 0 4 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.910 110.6 50.5 -65.9 -42.8 22.8 -7.0 19.3 83 84 A K H X S+ 0 0 125 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.880 107.4 55.2 -61.8 -38.6 25.3 -9.8 20.1 84 85 A Y H < S+ 0 0 58 -4,-2.0 4,-0.5 2,-0.2 -1,-0.2 0.888 111.4 43.2 -60.6 -43.5 22.4 -12.0 21.1 85 86 A L H ><>S+ 0 0 0 -4,-1.6 5,-2.9 2,-0.2 3,-1.0 0.923 114.1 49.8 -69.3 -48.1 20.7 -11.4 17.7 86 87 A H H ><5S+ 0 0 87 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.896 106.5 56.0 -58.1 -41.6 23.9 -11.8 15.7 87 88 A D T 3<5S+ 0 0 100 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.704 107.8 50.5 -64.4 -19.2 24.6 -15.1 17.5 88 89 A R T < 5S- 0 0 122 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.219 125.8-100.2-104.5 15.0 21.2 -16.3 16.4 89 90 A G T < 5S+ 0 0 73 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.624 75.2 143.5 80.8 15.1 21.8 -15.4 12.7 90 91 A V < - 0 0 11 -5,-2.9 -1,-0.2 -6,-0.1 2,-0.2 -0.785 43.1-139.7 -96.9 127.1 19.8 -12.1 12.9 91 92 A S - 0 0 50 -2,-0.5 3,-0.1 -32,-0.2 -5,-0.0 -0.577 14.8-173.2 -80.6 141.0 21.0 -9.1 10.9 92 93 A T > + 0 0 2 -2,-0.2 3,-1.8 1,-0.1 -1,-0.1 0.139 49.9 113.2-123.3 20.7 20.7 -5.7 12.5 93 94 A D T 3 S+ 0 0 110 1,-0.3 -1,-0.1 -35,-0.1 -32,-0.0 0.669 72.2 67.2 -67.2 -16.4 21.7 -3.3 9.7 94 95 A N T 3 S+ 0 0 7 -36,-0.2 -29,-2.8 -3,-0.1 -1,-0.3 0.377 77.8 113.4 -82.3 3.2 18.1 -2.0 9.7 95 96 A L E < -e 65 0A 0 -3,-1.8 2,-0.4 -31,-0.2 -29,-0.2 -0.577 44.4-170.8 -84.3 139.7 18.6 -0.5 13.2 96 97 A R E -e 66 0A 76 -31,-3.0 -29,-3.0 -2,-0.3 2,-0.5 -0.995 4.0-163.2-129.0 124.9 18.5 3.3 13.8 97 98 A V E -ef 67 195A 0 97,-2.7 99,-2.4 -2,-0.4 -29,-0.1 -0.928 26.1-114.1-113.9 128.2 19.4 4.9 17.1 98 99 A S E > - f 0 196A 1 -31,-2.2 3,-1.3 -2,-0.5 44,-0.2 -0.351 9.3-146.5 -63.1 130.5 18.5 8.4 18.0 99 100 A N T 3 S+ 0 0 22 97,-2.2 44,-2.1 1,-0.2 45,-0.2 0.575 102.2 53.3 -70.1 -5.6 21.4 10.8 18.4 100 101 A R T 3 S+ 0 0 6 96,-0.3 -1,-0.2 42,-0.2 2,-0.1 0.336 79.2 116.2-110.5 3.3 19.3 12.5 21.1 101 102 A A < - 0 0 0 -3,-1.3 41,-2.5 -34,-0.2 42,-0.2 -0.489 69.6-113.9 -65.9 142.9 18.5 9.4 23.2 102 103 A H E -lM 72 141D 2 -31,-1.6 -29,-3.7 -33,-0.4 2,-0.4 -0.486 24.7-125.6 -81.8 154.4 20.0 9.7 26.7 103 104 A V E -l 73 0D 2 37,-2.8 2,-0.6 -31,-0.2 37,-0.4 -0.844 7.9-143.4-105.7 129.6 22.8 7.4 27.9 104 105 A I - 0 0 0 -31,-2.2 -28,-0.3 -2,-0.4 23,-0.1 -0.821 26.1-173.0 -90.1 121.6 22.6 5.2 31.0 105 106 A L >> - 0 0 0 -2,-0.6 3,-2.0 21,-0.1 4,-0.9 -0.659 40.2 -94.8-113.6 168.5 26.1 5.0 32.7 106 107 A P H 3> S+ 0 0 26 0, 0.0 4,-1.7 0, 0.0 3,-0.3 0.790 120.9 62.1 -57.1 -26.3 27.4 3.0 35.6 107 108 A Y H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.786 98.2 58.1 -71.1 -22.6 26.7 5.8 38.1 108 109 A H H <> S+ 0 0 2 -3,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.847 104.7 49.9 -71.1 -36.5 23.0 5.5 37.3 109 110 A L H X S+ 0 0 58 -4,-0.9 4,-2.0 -3,-0.3 17,-0.2 0.906 113.4 44.9 -69.2 -39.1 23.0 1.8 38.3 110 111 A K H X S+ 0 0 28 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.951 112.9 51.2 -69.0 -46.3 24.6 2.5 41.6 111 112 A Q H X S+ 0 0 4 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.890 108.1 53.9 -54.5 -41.1 22.4 5.5 42.2 112 113 A D H X S+ 0 0 4 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.928 110.8 45.0 -60.4 -47.5 19.4 3.3 41.5 113 114 A E H X S+ 0 0 129 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.915 114.3 48.7 -62.8 -45.7 20.5 0.7 44.1 114 115 A L H X S+ 0 0 32 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.890 111.6 48.4 -64.9 -42.2 21.3 3.4 46.7 115 116 A E H X S+ 0 0 37 -4,-2.7 4,-0.9 -5,-0.2 3,-0.3 0.894 111.1 51.0 -66.0 -40.5 18.0 5.2 46.3 116 117 A E H < S+ 0 0 64 -4,-2.0 3,-0.5 -5,-0.2 -2,-0.2 0.885 108.8 50.6 -64.4 -39.8 16.0 2.0 46.5 117 118 A A H < S+ 0 0 87 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.705 104.6 58.5 -74.6 -17.9 17.7 0.9 49.7 118 119 A S H < S+ 0 0 35 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.737 97.2 78.6 -79.7 -22.7 17.0 4.3 51.4 119 120 A K < - 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0 0 8 -42,-0.3 -40,-2.2 -39,-0.2 -39,-0.3 -0.837 5.2-156.2-133.1 171.7 12.8 46.7 -0.2 792 377 B T + 0 0 118 -2,-0.3 -1,-0.1 -42,-0.2 2,-0.1 0.562 57.8 104.7-125.3 -22.2 12.9 50.3 1.0 793 378 B E S S- 0 0 104 1,-0.1 2,-0.4 2,-0.0 -42,-0.1 -0.331 77.3-108.3 -71.1 145.6 9.3 51.2 1.6 794 379 B D - 0 0 122 1,-0.1 3,-0.2 -44,-0.1 -1,-0.1 -0.582 35.9-179.0 -67.5 124.8 7.7 51.5 5.0 795 380 B I > + 0 0 0 -2,-0.4 3,-1.5 1,-0.1 -1,-0.1 0.320 49.9 104.5-113.5 8.8 5.4 48.5 5.4 796 381 B T T 3 S+ 0 0 44 1,-0.3 32,-0.2 -49,-0.1 -1,-0.1 0.669 83.1 49.9 -67.4 -18.1 4.0 49.1 8.8 797 382 B G T 3 S+ 0 0 53 -3,-0.2 -1,-0.3 37,-0.0 2,-0.2 0.445 83.2 116.5 -97.0 -4.1 0.6 50.2 7.3 798 383 B V < + 0 0 17 -3,-1.5 30,-0.2 1,-0.1 3,-0.1 -0.469 34.6 174.7 -68.4 133.9 0.3 47.1 5.0 799 384 B R + 0 0 102 -2,-0.2 2,-0.3 1,-0.1 38,-0.2 0.187 60.2 41.2-126.0 15.1 -2.7 44.9 5.8 800 385 B S S >> S- 0 0 59 1,-0.1 3,-1.4 36,-0.1 4,-0.6 -0.984 76.3-118.8-162.3 146.5 -2.6 42.4 3.0 801 386 B L G >4 S+ 0 0 47 -2,-0.3 3,-1.3 1,-0.3 -1,-0.1 0.908 115.0 58.5 -56.3 -40.6 -0.0 40.3 1.1 802 387 B D G 34 S+ 0 0 91 1,-0.3 -1,-0.3 -3,-0.1 4,-0.1 0.635 102.3 53.6 -66.0 -15.3 -1.1 42.1 -2.1 803 388 B E G <4 S+ 0 0 62 -3,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.530 85.6 103.6 -98.5 -6.5 -0.2 45.5 -0.6 804 389 B L S << S- 0 0 9 -3,-1.3 -9,-0.0 -4,-0.6 2,-0.0 -0.459 84.9-100.2 -67.3 144.7 3.4 44.5 0.3 805 390 B P >> - 0 0 19 0, 0.0 4,-2.2 0, 0.0 3,-1.0 -0.346 42.1-102.4 -60.6 152.6 6.1 45.7 -2.0 806 391 B E H 3> S+ 0 0 110 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.862 118.2 46.2 -49.0 -52.7 7.3 43.1 -4.5 807 392 B N H 3> S+ 0 0 56 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.735 111.7 52.3 -70.6 -23.4 10.5 42.1 -2.7 808 393 B A H <> S+ 0 0 0 -3,-1.0 4,-2.4 2,-0.2 -1,-0.2 0.884 110.1 47.6 -76.3 -41.9 8.9 41.8 0.7 809 394 B R H X S+ 0 0 56 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.943 112.1 51.6 -61.1 -44.2 6.1 39.6 -0.6 810 395 B K H X S+ 0 0 54 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.895 109.5 49.8 -57.8 -41.4 8.8 37.5 -2.3 811 396 B Y H X S+ 0 0 1 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.924 111.8 47.0 -64.7 -45.8 10.7 37.2 1.0 812 397 B V H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.931 113.5 49.1 -60.6 -46.2 7.7 36.1 2.9 813 398 B E H X S+ 0 0 73 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.883 109.2 52.2 -61.8 -39.7 6.8 33.6 0.2 814 399 B R H X S+ 0 0 73 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.873 104.6 55.8 -68.1 -36.5 10.4 32.2 0.1 815 400 B V H X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.2 6,-0.3 0.937 111.6 44.3 -57.5 -46.5 10.3 31.7 3.9 816 401 B S H X>S+ 0 0 23 -4,-1.7 4,-1.4 1,-0.2 5,-0.6 0.884 113.4 50.5 -66.6 -39.3 7.2 29.5 3.5 817 402 B E H <5S+ 0 0 120 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.906 113.6 44.9 -65.5 -40.8 8.6 27.7 0.5 818 403 B L H <5S+ 0 0 24 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.765 117.3 42.3 -77.0 -27.8 11.9 26.8 2.3 819 404 B T H <5S- 0 0 1 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.670 101.2-127.7 -93.8 -17.1 10.4 25.7 5.6 820 405 B G T <5 + 0 0 54 -4,-1.4 2,-0.5 1,-0.2 -3,-0.1 0.578 68.4 124.5 81.2 11.9 7.5 23.8 4.1 821 406 B I < - 0 0 3 -5,-0.6 -1,-0.2 -6,-0.3 -2,-0.2 -0.910 61.3-125.7-111.5 121.6 5.0 25.6 6.2 822 407 B Q - 0 0 74 -2,-0.5 -81,-2.2 -83,-0.4 2,-0.4 -0.299 31.6-110.7 -59.9 140.8 2.0 27.4 4.7 823 408 B L E +a 741 0H 14 -83,-0.2 -81,-0.2 1,-0.2 3,-0.1 -0.605 45.3 160.5 -76.2 129.2 1.7 31.1 5.7 824 409 B S E + 0 0 0 -83,-3.0 14,-3.0 1,-0.4 15,-1.6 0.607 66.0 10.7-122.1 -26.5 -1.3 31.8 7.9 825 410 B X E -aB 742 837H 1 -84,-2.1 -82,-2.4 12,-0.2 -1,-0.4 -0.990 58.1-173.0-145.1 152.6 -0.5 35.1 9.5 826 411 B F E -aB 743 836H 3 10,-2.0 10,-3.4 -2,-0.3 2,-0.4 -0.991 10.6-149.8-141.9 154.4 2.2 37.8 9.1 827 412 B S E + B 0 835H 3 -84,-2.4 -81,-1.7 -2,-0.3 -80,-0.4 -0.974 18.3 179.5-129.8 138.4 3.0 40.9 11.1 828 413 B V S S+ 0 0 0 6,-1.8 7,-0.1 -2,-0.4 -30,-0.1 0.143 73.2 7.5-118.7 14.9 4.5 44.2 10.1 829 414 B G S S- 0 0 6 5,-0.4 -84,-0.2 2,-0.2 -1,-0.1 -0.971 78.7 -92.5 179.9 173.7 4.5 45.9 13.5 830 415 B P S S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 0.767 90.3 91.8 -75.4 -26.4 4.0 45.5 17.3 831 416 B D S > S- 0 0 94 1,-0.1 3,-1.3 -3,-0.0 -2,-0.2 -0.272 82.6-119.5 -71.8 156.6 0.3 46.6 17.4 832 417 B R G > S+ 0 0 112 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.873 111.9 58.8 -62.8 -40.5 -2.6 44.1 17.1 833 418 B N G 3 S+ 0 0 98 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.594 95.5 66.1 -68.8 -7.8 -4.0 45.7 13.9 834 419 B Q G < S+ 0 0 16 -3,-1.3 -6,-1.8 -5,-0.1 2,-0.7 0.212 76.5 98.4 -96.9 12.8 -0.6 45.0 12.2 835 420 B T E < -B 827 0H 17 -3,-1.8 2,-0.6 -8,-0.2 -8,-0.2 -0.907 66.0-157.0 -97.7 110.5 -1.2 41.2 12.5 836 421 B N E -B 826 0H 10 -10,-3.4 -10,-2.0 -2,-0.7 2,-0.5 -0.798 3.9-143.5 -99.4 123.1 -2.5 40.2 9.1 837 422 B I E +B 825 0H 74 -2,-0.6 -12,-0.2 -12,-0.2 3,-0.1 -0.708 25.1 169.3 -90.5 126.4 -4.6 37.1 8.9 838 423 B V S S+ 0 0 57 -14,-3.0 2,-0.3 -2,-0.5 -13,-0.2 0.817 72.4 10.5 -99.4 -43.3 -4.2 34.9 5.8 839 424 B R S S- 0 0 101 -15,-1.6 2,-0.8 0, 0.0 -1,-0.4 -0.963 74.8-116.6-131.5 153.0 -6.2 31.8 6.9 840 425 B N > - 0 0 85 -2,-0.3 3,-1.7 1,-0.1 -15,-0.1 -0.800 21.9-162.8 -87.7 109.0 -8.5 31.1 9.9 841 426 B V T 3 S+ 0 0 3 -2,-0.8 -1,-0.1 1,-0.3 -413,-0.1 0.676 84.4 64.8 -70.7 -14.6 -6.7 28.3 11.9 842 427 B Y T 3 0 0 14 1,-0.1 -1,-0.3 -415,-0.0 -210,-0.0 0.477 360.0 360.0 -82.6 -3.9 -9.9 27.4 13.8 843 428 B E < 0 0 101 -3,-1.7 -1,-0.1 -416,-0.0 -416,-0.1 -0.740 360.0 360.0 -97.7 360.0 -11.6 26.3 10.5