==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-MAR-06 2GCQ . COMPND 2 MOLECULE: ADENYLOSUCCINATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.B.HONZATKO,Y.ZHOU . 431 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17607.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 314 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 40 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.9 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 1 2 0 0 1 2 2 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 2 3 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 . 3 1 2 0 1 0 0 1 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 . 0 2 1 0 0 0 0 0 1 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 G 0 0 22 0, 0.0 430,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 178.1 6.4 24.1 166.1 2 2 A N + 0 0 59 1,-0.2 216,-3.4 215,-0.1 2,-0.7 0.767 360.0 59.3 -79.3 -29.1 8.4 25.2 169.1 3 3 A N E +a 218 0A 6 214,-0.2 258,-1.7 425,-0.1 257,-1.7 -0.887 68.7 178.0-109.0 107.0 10.2 28.1 167.5 4 4 A V E -ab 219 261A 0 214,-2.7 216,-2.7 -2,-0.7 2,-0.5 -0.922 14.7-154.9-113.0 128.6 7.9 30.7 166.1 5 5 A V E -ab 220 262A 0 256,-2.8 258,-3.5 -2,-0.5 2,-0.5 -0.857 4.5-166.2-103.2 132.7 9.0 33.9 164.3 6 6 A V E +ab 221 263A 0 214,-3.1 216,-3.0 -2,-0.5 2,-0.3 -0.976 24.8 155.4-117.2 116.4 6.7 36.9 164.3 7 7 A L E - b 0 264A 0 256,-2.0 258,-2.8 -2,-0.5 2,-0.5 -0.942 45.3 -95.4-142.0 163.4 7.7 39.6 161.8 8 8 A G E - b 0 265A 1 216,-0.4 218,-2.8 -2,-0.3 258,-0.1 -0.672 22.2-167.8 -83.6 122.9 6.4 42.5 159.7 9 9 A T S S+ 0 0 1 256,-1.8 309,-0.2 -2,-0.5 -1,-0.1 0.554 76.2 30.1 -84.1 -7.8 5.5 41.6 156.1 10 10 A Q S S- 0 0 7 255,-0.4 217,-2.1 214,-0.2 218,-0.3 0.339 122.0 -46.2-117.4-116.0 5.2 45.3 155.1 11 11 A W S S- 0 0 4 1,-0.5 262,-0.4 260,-0.4 214,-0.2 -0.061 91.1 -90.2-117.5 33.4 6.8 48.5 156.2 12 12 A G S S+ 0 0 2 212,-0.3 -1,-0.5 260,-0.1 259,-0.2 -0.158 99.2 79.2 88.3 174.2 6.5 48.0 160.0 13 13 A D + 0 0 34 211,-0.1 212,-0.1 1,-0.1 -1,-0.1 0.827 52.8 136.2 53.4 35.3 3.8 48.9 162.5 14 14 A E S S- 0 0 1 210,-0.2 254,-0.1 251,-0.1 -1,-0.1 0.680 85.9 -86.6 -83.3 -18.0 1.7 45.9 161.4 15 15 A G S > S+ 0 0 29 250,-0.1 4,-1.8 252,-0.1 5,-0.2 0.652 75.6 148.9 117.2 32.0 1.0 45.0 165.0 16 16 A K H > S+ 0 0 3 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.918 70.4 57.0 -60.3 -46.7 3.9 42.9 166.0 17 17 A G H > S+ 0 0 2 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.909 108.6 45.4 -52.8 -48.9 3.9 44.0 169.6 18 18 A K H > S+ 0 0 13 24,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.972 114.4 46.1 -60.8 -56.0 0.3 42.9 170.2 19 19 A I H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.797 112.7 50.8 -59.7 -31.8 0.5 39.5 168.5 20 20 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.959 112.8 45.3 -70.2 -49.7 3.8 38.7 170.3 21 21 A D H < S+ 0 0 2 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.866 115.2 50.8 -59.2 -35.6 2.2 39.6 173.6 22 22 A L H >< S+ 0 0 25 -4,-2.8 3,-0.8 -5,-0.2 -2,-0.2 0.958 115.4 38.4 -66.5 -53.0 -0.8 37.6 172.6 23 23 A L H >< S+ 0 0 4 -4,-2.7 3,-1.1 1,-0.2 -2,-0.2 0.632 97.4 77.0 -76.6 -16.8 1.0 34.4 171.6 24 24 A T G >< + 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.501 63.4 97.5 -75.3 -0.1 3.7 34.3 174.3 25 25 A E G < S+ 0 0 123 -3,-0.8 -1,-0.2 1,-0.3 -2,-0.1 0.851 96.6 34.2 -54.1 -31.1 1.2 33.0 176.8 26 26 A R G < S+ 0 0 98 -3,-1.1 -1,-0.3 38,-0.0 191,-0.3 0.447 101.9 106.7-102.8 -2.8 2.6 29.6 176.0 27 27 A A < - 0 0 3 -3,-1.0 191,-0.2 -4,-0.2 3,-0.1 -0.445 49.7-165.3 -82.7 152.0 6.2 30.7 175.4 28 28 A K S S+ 0 0 86 189,-2.8 37,-2.4 1,-0.3 2,-0.3 0.755 82.0 23.3 -97.6 -36.6 9.2 30.2 177.6 29 29 A Y E -cd 65 218A 19 188,-1.7 190,-2.7 35,-0.2 2,-0.4 -0.966 57.1-163.8-134.9 149.4 11.3 32.8 175.7 30 30 A V E -cd 66 219A 0 35,-1.6 37,-2.2 -2,-0.3 2,-0.4 -0.995 19.8-165.5-128.0 132.6 10.7 35.9 173.6 31 31 A V E -cd 67 220A 0 188,-2.8 190,-2.7 -2,-0.4 2,-0.4 -0.964 17.8-157.4-133.2 122.9 13.7 37.1 171.5 32 32 A R E +cd 68 221A 0 35,-2.3 37,-2.6 -2,-0.4 40,-0.3 -0.777 16.9 177.8 -88.3 136.6 14.3 40.4 169.7 33 33 A Y + 0 0 1 188,-0.8 2,-0.3 -2,-0.4 -1,-0.1 0.439 54.3 17.0-123.4 -2.5 17.0 39.7 167.0 34 34 A Q S S+ 0 0 6 187,-0.3 38,-0.2 2,-0.1 -1,-0.2 -0.977 92.6 34.1-161.2 166.4 17.5 43.0 165.0 35 35 A G B -j 72 0B 0 36,-0.6 38,-2.5 -2,-0.3 2,-0.2 -0.280 61.8-128.6 79.4-168.4 17.0 46.7 165.2 36 36 A G > - 0 0 0 36,-0.2 3,-0.9 38,-0.1 38,-0.1 -0.412 59.8 -35.1-149.0-133.9 17.1 48.8 168.4 37 37 A H T 3 S+ 0 0 21 36,-0.3 17,-0.2 1,-0.2 18,-0.1 0.252 109.5 91.8 -89.2 15.8 14.8 51.3 170.0 38 38 A N T 3 S+ 0 0 13 15,-0.1 -1,-0.2 93,-0.0 263,-0.1 0.782 72.8 88.6 -74.4 -25.2 13.7 52.6 166.6 39 39 A A < - 0 0 4 -3,-0.9 2,-0.3 14,-0.2 184,-0.1 -0.300 62.5-163.4 -70.8 155.4 10.9 50.1 167.0 40 40 A G - 0 0 7 14,-0.1 2,-0.6 13,-0.0 259,-0.3 -0.837 8.1-177.2-144.9 100.6 7.6 51.0 168.7 41 41 A H E -K 52 0C 6 11,-2.3 11,-2.6 -2,-0.3 2,-0.6 -0.899 11.3-153.7-108.5 119.3 5.4 48.1 169.7 42 42 A T E -K 51 0C 50 -2,-0.6 2,-0.4 9,-0.2 -24,-0.3 -0.797 11.4-175.8 -99.0 121.1 2.1 48.8 171.3 43 43 A L E -K 50 0C 0 7,-3.2 7,-2.4 -2,-0.6 2,-0.4 -0.900 4.7-167.6-112.4 140.4 0.4 46.4 173.7 44 44 A V E +Kl 49 418C 17 373,-0.6 375,-2.3 -2,-0.4 2,-0.5 -0.957 5.9 179.9-132.7 113.9 -3.0 46.9 175.2 45 45 A I E > S-K 48 0C 39 3,-2.6 3,-2.9 -2,-0.4 373,-0.1 -0.964 76.9 -23.0-117.6 119.7 -4.2 44.7 178.1 46 46 A N T 3 S- 0 0 154 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.889 129.7 -50.4 47.1 43.8 -7.7 45.3 179.5 47 47 A G T 3 S+ 0 0 61 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.265 110.6 125.3 83.3 -12.8 -7.4 48.8 178.1 48 48 A E E < -K 45 0C 113 -3,-2.9 -3,-2.6 1,-0.0 2,-0.3 -0.722 50.9-143.9 -86.3 125.9 -4.0 49.5 179.6 49 49 A K E +K 44 0C 120 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.628 19.5 179.3 -93.4 144.0 -1.4 50.6 177.0 50 50 A T E -K 43 0C 6 -7,-2.4 -7,-3.2 -2,-0.3 2,-0.6 -0.983 10.6-161.0-143.2 128.2 2.3 49.9 176.9 51 51 A V E -K 42 0C 52 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.951 12.3-171.8-114.0 116.0 4.8 51.0 174.3 52 52 A L E +K 41 0C 1 -11,-2.6 -11,-2.3 -2,-0.6 -35,-0.1 -0.674 15.3 167.7-101.4 158.2 8.0 49.0 174.1 53 53 A H S S+ 0 0 40 -2,-0.3 -14,-0.2 -13,-0.2 -1,-0.2 0.496 82.0 5.1-131.3 -65.1 11.0 50.0 172.0 54 54 A L S S+ 0 0 0 -17,-0.2 -22,-0.1 24,-0.1 25,-0.1 0.791 112.1 86.1 -93.9 -35.2 14.0 48.0 173.0 55 55 A I S S- 0 0 0 1,-0.1 4,-0.0 -18,-0.1 42,-0.0 -0.527 87.8-110.6 -73.6 127.2 12.4 45.7 175.5 56 56 A P > - 0 0 0 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.137 24.2-114.3 -55.2 151.8 10.8 42.6 174.0 57 57 A S T 3 S+ 0 0 0 1,-0.3 3,-0.2 2,-0.1 -33,-0.1 0.221 108.0 69.8 -76.6 15.4 7.0 42.3 173.9 58 58 A G T > + 0 0 0 1,-0.1 3,-1.9 2,-0.1 6,-0.3 0.368 68.0 100.1-108.6 2.3 7.0 39.3 176.3 59 59 A I T < S+ 0 0 0 -3,-1.5 -2,-0.1 1,-0.3 -1,-0.1 0.717 71.8 63.2 -60.7 -24.5 8.1 41.5 179.2 60 60 A L T 3 S+ 0 0 41 -3,-0.2 2,-0.5 31,-0.1 -1,-0.3 0.527 91.5 76.1 -80.0 -5.3 4.5 41.8 180.6 61 61 A R X - 0 0 27 -3,-1.9 3,-0.9 1,-0.1 -3,-0.0 -0.924 66.1-157.8-109.4 126.5 4.3 38.0 181.2 62 62 A E T 3 S+ 0 0 142 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.0 0.752 91.6 61.2 -76.2 -20.7 6.2 36.7 184.2 63 63 A N T 3 S+ 0 0 69 2,-0.0 2,-0.4 -38,-0.0 -1,-0.2 0.581 95.7 82.9 -78.6 -9.4 6.4 33.1 182.9 64 64 A V < - 0 0 1 -3,-0.9 2,-0.7 -6,-0.3 -35,-0.2 -0.785 67.8-149.5-102.7 139.3 8.4 34.5 180.0 65 65 A T E -c 29 0A 28 -37,-2.4 -35,-1.6 -2,-0.4 2,-0.2 -0.912 21.0-149.6-104.4 107.9 12.1 35.3 179.8 66 66 A S E -ce 30 97A 0 30,-2.2 32,-2.2 -2,-0.7 2,-0.4 -0.550 14.4-164.7 -77.0 143.2 12.6 38.2 177.4 67 67 A I E -ce 31 98A 0 -37,-2.2 -35,-2.3 -2,-0.2 2,-0.9 -0.987 20.4-153.0-138.7 128.1 15.9 38.3 175.5 68 68 A I E -ce 32 99A 0 30,-2.5 32,-2.1 -2,-0.4 35,-0.1 -0.870 32.6-148.7 -97.7 105.2 17.7 41.0 173.6 69 69 A G > - 0 0 0 -37,-2.6 3,-2.1 -2,-0.9 183,-0.2 -0.213 25.6 -98.9 -74.3 166.3 19.8 39.0 171.1 70 70 A N T 3 S+ 0 0 32 1,-0.3 182,-0.2 182,-0.1 181,-0.1 0.724 116.6 68.6 -55.1 -28.0 23.1 39.9 169.5 71 71 A G T 3 S+ 0 0 5 180,-2.6 -36,-0.6 -39,-0.2 -1,-0.3 0.673 84.6 93.4 -68.1 -14.4 21.5 41.2 166.3 72 72 A V B < S-j 35 0B 0 -3,-2.1 2,-0.7 179,-0.4 -36,-0.2 -0.584 73.7-137.4 -83.6 137.2 20.1 44.1 168.3 73 73 A V - 0 0 0 -38,-2.5 2,-0.6 -2,-0.3 -36,-0.3 -0.862 30.4-150.7 -92.8 117.5 21.9 47.4 168.6 74 74 A L B -m 105 0D 0 30,-2.9 32,-2.2 -2,-0.7 3,-0.1 -0.822 16.4-160.8-106.3 118.5 21.5 48.4 172.3 75 75 A S > - 0 0 12 -2,-0.6 4,-2.6 30,-0.2 5,-0.2 -0.796 8.7-156.2 -90.9 108.4 21.3 51.9 173.7 76 76 A P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.873 95.7 52.6 -51.6 -36.7 22.1 51.7 177.5 77 77 A A H > S+ 0 0 66 29,-0.4 4,-2.6 2,-0.2 5,-0.2 0.971 109.2 46.1 -63.2 -55.5 20.1 55.0 177.9 78 78 A A H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.895 111.9 53.4 -54.5 -43.6 17.0 53.7 176.1 79 79 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.940 111.3 43.8 -58.9 -50.4 17.1 50.5 178.1 80 80 A M H X S+ 0 0 34 -4,-2.2 4,-2.7 -5,-0.2 5,-0.3 0.883 112.1 54.0 -63.7 -39.1 17.3 52.2 181.5 81 81 A K H X S+ 0 0 128 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.921 115.5 38.9 -61.7 -45.6 14.6 54.7 180.5 82 82 A E H X S+ 0 0 8 -4,-2.5 4,-2.7 -5,-0.2 5,-0.3 0.888 113.2 56.8 -72.0 -39.7 12.2 51.9 179.6 83 83 A M H X S+ 0 0 3 -4,-3.0 4,-2.9 -5,-0.3 10,-0.3 0.941 110.3 43.2 -55.7 -51.0 13.3 49.7 182.5 84 84 A K H X S+ 0 0 118 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.891 112.8 52.8 -64.1 -40.4 12.4 52.4 185.0 85 85 A E H < S+ 0 0 85 -4,-1.7 4,-0.3 -5,-0.3 -1,-0.2 0.912 115.8 40.2 -61.9 -42.4 9.2 53.3 183.3 86 86 A L H ><>S+ 0 0 8 -4,-2.7 5,-2.3 1,-0.2 3,-1.0 0.873 112.4 55.0 -74.3 -39.4 8.1 49.6 183.3 87 87 A E H ><5S+ 0 0 46 -4,-2.9 3,-1.7 -5,-0.3 -2,-0.2 0.859 102.6 56.6 -63.9 -35.4 9.4 48.9 186.9 88 88 A D T 3<5S+ 0 0 106 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.659 104.9 54.8 -70.2 -13.8 7.3 51.8 188.3 89 89 A R T < 5S- 0 0 91 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.159 130.0 -93.8-103.2 16.4 4.3 50.1 186.8 90 90 A G T < 5S+ 0 0 64 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.565 86.0 128.8 86.3 7.9 5.0 46.8 188.6 91 91 A I < - 0 0 21 -5,-2.3 2,-2.2 -8,-0.1 -1,-0.2 -0.872 49.4-151.9-100.9 106.9 7.0 45.1 185.8 92 92 A P >> + 0 0 36 0, 0.0 3,-2.3 0, 0.0 4,-0.7 -0.424 22.2 174.6 -76.9 66.2 10.3 43.8 187.3 93 93 A V H >> S+ 0 0 0 -2,-2.2 3,-2.1 -10,-0.3 4,-1.4 0.849 71.3 57.9 -39.2 -57.3 12.3 44.1 184.1 94 94 A R H 34 S+ 0 0 122 1,-0.3 -1,-0.3 2,-0.2 -11,-0.0 0.708 105.1 54.1 -51.3 -25.0 15.7 43.1 185.6 95 95 A E H <4 S+ 0 0 171 -3,-2.3 -1,-0.3 1,-0.1 -2,-0.2 0.651 119.1 29.2 -87.2 -16.8 14.2 39.8 186.8 96 96 A R H << S+ 0 0 38 -3,-2.1 -30,-2.2 -4,-0.7 2,-0.4 0.363 102.2 87.6-124.7 6.3 12.8 38.7 183.4 97 97 A L E < +e 66 0A 2 -4,-1.4 2,-0.3 -5,-0.2 -30,-0.2 -0.901 44.2 175.3-114.8 134.8 15.2 40.3 180.9 98 98 A L E -e 67 0A 45 -32,-2.2 -30,-2.5 -2,-0.4 2,-0.3 -0.932 9.3-167.3-129.2 153.6 18.5 38.8 179.6 99 99 A L E -ef 68 201A 0 101,-2.4 103,-2.0 -2,-0.3 2,-0.3 -0.970 22.9-102.1-145.0 160.0 20.8 40.2 176.9 100 100 A S E > - f 0 202A 9 -32,-2.1 3,-1.1 -2,-0.3 48,-0.3 -0.584 11.1-147.2 -84.8 140.2 23.7 39.3 174.7 101 101 A E T 3 S+ 0 0 88 101,-0.5 48,-2.6 -2,-0.3 49,-0.3 0.661 100.7 65.5 -75.0 -16.4 27.3 40.4 175.3 102 102 A A T 3 S+ 0 0 23 46,-0.2 -1,-0.2 45,-0.1 -33,-0.1 0.500 74.8 119.2 -84.0 -3.8 27.7 40.5 171.6 103 103 A C < - 0 0 0 -3,-1.1 45,-2.2 -35,-0.1 46,-0.2 -0.399 67.8-123.6 -64.3 132.8 25.2 43.3 171.2 104 104 A P B -N 147 0E 4 0, 0.0 -30,-2.9 0, 0.0 2,-0.4 -0.494 27.9-120.6 -73.9 149.9 26.6 46.5 169.7 105 105 A L B -m 74 0D 2 41,-3.1 2,-0.6 -32,-0.2 41,-0.3 -0.783 13.9-149.7 -97.4 133.7 26.2 49.6 171.9 106 106 A I + 0 0 1 -32,-2.2 -29,-0.4 -2,-0.4 2,-0.3 -0.895 26.8 173.6 -99.2 123.4 24.3 52.7 170.8 107 107 A L >> - 0 0 13 -2,-0.6 3,-2.4 25,-0.1 4,-0.9 -0.815 46.9 -87.1-126.1 167.5 25.7 55.9 172.4 108 108 A D H >> S+ 0 0 86 1,-0.3 4,-2.1 -2,-0.3 3,-0.7 0.797 121.1 58.8 -41.4 -46.2 25.1 59.6 172.1 109 109 A Y H 3> S+ 0 0 0 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.774 99.1 60.4 -61.7 -22.8 27.6 60.1 169.2 110 110 A H H <> S+ 0 0 1 -3,-2.4 4,-2.7 2,-0.2 -1,-0.3 0.902 106.0 47.0 -68.5 -39.4 25.6 57.6 167.2 111 111 A V H < S+ 0 0 162 -4,-1.8 3,-2.0 -3,-0.2 -2,-0.2 0.950 105.7 54.4 -66.7 -49.5 20.8 66.6 157.4 120 120 A A H 3< S+ 0 0 72 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.770 102.2 59.2 -55.7 -28.5 23.4 66.1 154.6 121 121 A R T >< S+ 0 0 88 -4,-1.3 3,-2.5 1,-0.2 -1,-0.3 0.657 83.7 179.1 -76.9 -14.4 20.8 64.2 152.6 122 122 A G G X + 0 0 45 -3,-2.0 3,-1.4 -4,-0.4 -1,-0.2 -0.240 69.1 2.7 52.6-126.8 18.6 67.3 152.6 123 123 A A G 3 S+ 0 0 96 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.691 131.9 61.4 -63.8 -19.2 15.4 66.7 150.7 124 124 A K G < S+ 0 0 133 -3,-2.5 -1,-0.3 -4,-0.1 -2,-0.2 0.029 76.2 150.9 -96.8 26.2 16.4 63.1 150.0 125 125 A A < - 0 0 28 -3,-1.4 150,-0.2 1,-0.1 -7,-0.1 -0.277 50.1-136.1 -59.7 142.1 16.5 62.3 153.8 126 126 A I - 0 0 40 148,-0.1 149,-1.5 110,-0.0 -1,-0.1 0.848 33.8-127.2 -67.6 -33.1 15.8 58.7 154.7 127 127 A G - 0 0 21 147,-0.2 -2,-0.0 1,-0.1 -1,-0.0 0.881 40.2-178.1 84.9 44.0 13.5 59.8 157.5 128 128 A T - 0 0 48 1,-0.1 -1,-0.1 -14,-0.1 146,-0.0 -0.210 41.3-111.5 -70.4 166.6 15.2 57.7 160.2 129 129 A T - 0 0 30 1,-0.0 -1,-0.1 145,-0.0 145,-0.0 0.346 44.2-126.2 -81.1 7.5 13.9 57.7 163.7 130 130 A G S S+ 0 0 19 1,-0.1 -15,-0.1 -16,-0.1 -19,-0.0 0.865 72.7 127.4 49.4 43.7 17.1 59.5 164.7 131 131 A R S S- 0 0 68 -17,-0.1 -20,-0.2 -21,-0.1 -94,-0.2 0.290 82.5-107.0-108.6 4.8 17.9 57.0 167.3 132 132 A G S > S+ 0 0 0 -21,-0.2 4,-1.6 -22,-0.2 5,-0.1 0.617 76.7 135.4 79.8 13.5 21.4 56.3 166.1 133 133 A I H > + 0 0 7 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.954 68.0 48.1 -58.4 -56.8 20.5 52.8 164.7 134 134 A G H > S+ 0 0 20 1,-0.2 4,-1.6 2,-0.2 3,-0.3 0.936 111.6 47.7 -52.3 -56.5 22.4 53.2 161.3 135 135 A P H > S+ 0 0 3 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.860 108.7 56.2 -56.6 -36.0 25.7 54.5 162.7 136 136 A A H X S+ 0 0 3 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.916 107.9 46.6 -64.0 -41.8 25.7 51.7 165.4 137 137 A Y H X S+ 0 0 22 -4,-1.9 4,-2.3 -3,-0.3 -1,-0.2 0.806 110.6 56.5 -68.4 -26.5 25.5 49.0 162.7 138 138 A E H X S+ 0 0 83 -4,-1.6 4,-2.0 -5,-0.2 -2,-0.2 0.935 106.3 46.0 -70.3 -48.3 28.2 50.9 160.8 139 139 A D H X>S+ 0 0 3 -4,-2.4 5,-2.4 2,-0.2 6,-2.3 0.845 112.6 55.5 -63.1 -32.7 30.7 50.8 163.7 140 140 A K H ><5S+ 0 0 94 -4,-1.6 3,-1.1 -5,-0.2 -2,-0.2 0.984 110.6 39.4 -62.8 -61.6 29.8 47.1 164.1 141 141 A V H 3<5S+ 0 0 110 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.826 114.8 55.4 -61.8 -28.0 30.6 45.9 160.6 142 142 A A H 3<5S- 0 0 32 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.752 109.7-130.5 -73.9 -22.2 33.6 48.3 160.6 143 143 A R T <<5S+ 0 0 222 -3,-1.1 -3,-0.2 -4,-0.9 -2,-0.1 0.742 85.4 96.5 78.6 26.2 34.7 46.4 163.7 144 144 A R < + 0 0 82 -5,-2.4 -4,-0.2 -6,-0.2 -5,-0.1 0.463 57.3 111.5-116.5 -10.7 35.4 49.6 165.8 145 145 A G - 0 0 21 -6,-2.3 2,-0.3 -7,-0.1 -9,-0.0 -0.145 68.1-117.3 -64.4 159.4 32.1 49.6 167.5 146 146 A L - 0 0 5 -41,-0.3 -41,-3.1 15,-0.0 2,-0.3 -0.720 28.2-162.4 -97.8 148.2 31.7 48.9 171.2 147 147 A R B >> -N 104 0E 123 -2,-0.3 3,-1.6 -43,-0.3 4,-0.7 -0.859 36.7-102.0-128.2 162.7 29.7 45.9 172.5 148 148 A V G >4 S+ 0 0 0 -45,-2.2 3,-1.2 -2,-0.3 4,-0.3 0.856 120.0 62.5 -50.3 -37.2 28.1 44.9 175.8 149 149 A G G >4 S+ 0 0 27 -48,-2.6 3,-1.7 1,-0.3 -1,-0.3 0.834 91.5 63.9 -59.8 -34.1 31.1 42.6 176.4 150 150 A D G X4 S+ 0 0 34 -3,-1.6 3,-1.5 -49,-0.3 -1,-0.3 0.812 89.3 70.7 -60.5 -28.7 33.4 45.6 176.4 151 151 A L G << S+ 0 0 5 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.692 76.6 80.4 -63.1 -18.3 31.7 46.8 179.5 152 152 A F G < S+ 0 0 121 -3,-1.7 2,-0.4 -4,-0.3 -1,-0.3 0.617 93.3 48.9 -68.2 -9.5 33.2 44.0 181.6 153 153 A D <> - 0 0 67 -3,-1.5 4,-2.0 -4,-0.1 -1,-0.2 -0.866 69.4-170.3-129.7 94.3 36.4 45.9 181.9 154 154 A K H > S+ 0 0 104 -2,-0.4 4,-1.7 2,-0.2 -1,-0.1 0.870 84.8 51.5 -52.4 -40.2 35.6 49.5 183.0 155 155 A E H >> S+ 0 0 153 1,-0.2 4,-1.5 2,-0.2 3,-0.8 0.996 111.7 40.0 -61.0 -71.4 39.2 50.5 182.4 156 156 A T H 3> S+ 0 0 44 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.740 111.4 62.4 -52.0 -25.9 39.8 49.2 178.8 157 157 A F H 3X S+ 0 0 0 -4,-2.0 4,-3.3 2,-0.2 -1,-0.3 0.944 100.5 50.1 -66.5 -48.1 36.3 50.4 178.0 158 158 A A H S+ 0 0 142 -4,-1.6 4,-2.0 -5,-0.3 5,-0.5 0.929 111.0 39.9 -53.5 -44.8 36.7 64.7 164.1 171 171 A Q H X>S+ 0 0 49 -4,-1.0 5,-2.2 -3,-0.4 4,-1.7 0.926 110.9 56.8 -70.4 -47.8 34.1 64.1 161.4 172 172 A L H <5S+ 0 0 1 -4,-2.7 6,-3.0 3,-0.2 5,-0.2 0.899 121.5 26.4 -52.5 -45.1 31.2 65.7 163.3 173 173 A V H X5S+ 0 0 51 -4,-2.6 4,-0.6 4,-0.3 -2,-0.2 0.943 128.9 38.0 -85.9 -52.3 33.1 69.1 163.6 174 174 A N H <5S+ 0 0 83 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.876 131.2 25.5 -68.7 -41.6 35.5 69.1 160.7 175 175 A Y T < - 0 0 100 -2,-0.6 4,-2.1 1,-0.1 5,-0.2 -0.410 17.3-156.3 -64.9 116.9 31.6 65.0 175.1 183 183 A Y H > S+ 0 0 58 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.941 92.6 48.9 -54.5 -56.0 33.7 61.9 175.9 184 184 A Q H > S+ 0 0 90 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.892 109.6 52.3 -54.4 -45.8 33.5 62.3 179.7 185 185 A K H > S+ 0 0 105 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.927 111.9 45.4 -57.4 -48.5 29.7 62.7 179.6 186 186 A V H X S+ 0 0 4 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.893 113.4 51.3 -63.8 -39.0 29.2 59.6 177.6 187 187 A L H X S+ 0 0 18 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.915 113.4 43.6 -65.4 -42.8 31.6 57.7 179.8 188 188 A D H X S+ 0 0 80 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.952 111.9 51.6 -68.3 -50.2 29.8 58.8 183.0 189 189 A D H < S+ 0 0 72 -4,-2.9 4,-0.3 1,-0.2 -2,-0.2 0.907 115.8 43.0 -51.9 -45.0 26.3 58.2 181.7 190 190 A T H >X S+ 0 0 5 -4,-2.0 3,-1.5 -5,-0.2 4,-0.6 0.910 112.1 51.6 -69.6 -44.7 27.3 54.7 180.6 191 191 A M H 3< S+ 0 0 43 -4,-2.4 4,-0.4 1,-0.3 3,-0.4 0.762 98.7 67.7 -64.7 -25.0 29.3 53.9 183.8 192 192 A A T 3< S+ 0 0 85 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.698 114.2 28.1 -69.1 -17.4 26.3 54.9 185.9 193 193 A V T <> S+ 0 0 30 -3,-1.5 4,-2.4 -4,-0.3 5,-0.2 0.324 88.0 106.6-125.5 7.2 24.4 51.9 184.6 194 194 A A H X S+ 0 0 1 -4,-0.6 4,-2.7 -3,-0.4 5,-0.2 0.899 80.4 49.1 -54.3 -49.6 27.1 49.4 183.8 195 195 A D H > S+ 0 0 104 -4,-0.4 4,-1.0 2,-0.2 -1,-0.2 0.881 113.7 46.0 -61.2 -41.0 26.5 47.0 186.8 196 196 A I H >4 S+ 0 0 44 2,-0.2 3,-0.9 1,-0.2 4,-0.4 0.979 114.9 46.6 -64.6 -56.7 22.7 46.8 186.1 197 197 A L H >< S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.913 113.2 48.0 -52.1 -51.3 23.1 46.2 182.4 198 198 A T H >< S+ 0 0 29 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.680 97.3 70.2 -68.0 -18.8 25.8 43.6 182.7 199 199 A S T << S+ 0 0 85 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.599 97.1 53.8 -75.3 -8.2 23.9 41.6 185.4 200 200 A M T < S+ 0 0 3 -3,-1.4 -101,-2.4 -4,-0.4 -1,-0.2 0.361 81.8 123.6-104.0 2.8 21.5 40.6 182.7 201 201 A V E < +f 99 0A 33 -3,-1.2 2,-0.3 -103,-0.2 -101,-0.2 -0.400 30.8 161.8 -68.7 139.2 24.1 39.2 180.3 202 202 A V E -f 100 0A 41 -103,-2.0 2,-1.5 -2,-0.1 -101,-0.5 -0.969 50.9-100.0-151.0 159.2 23.8 35.6 179.2 203 203 A D > - 0 0 87 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 -0.700 42.3-176.8 -84.1 91.3 25.2 33.4 176.4 204 204 A V H > S+ 0 0 3 -2,-1.5 4,-3.0 2,-0.2 5,-0.3 0.880 75.8 55.1 -59.6 -43.1 22.1 33.6 174.2 205 205 A S H > S+ 0 0 52 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.944 114.8 40.9 -55.4 -50.0 23.3 31.3 171.5 206 206 A D H > S+ 0 0 72 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.923 113.2 53.8 -65.0 -46.0 23.9 28.6 174.1 207 207 A L H X S+ 0 0 16 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.926 111.1 45.1 -55.3 -48.3 20.7 29.3 175.9 208 208 A L H X S+ 0 0 2 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.833 110.7 54.8 -67.6 -30.9 18.6 29.0 172.8 209 209 A D H X S+ 0 0 57 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.919 111.1 44.3 -67.8 -41.7 20.4 25.8 171.8 210 210 A Q H X S+ 0 0 95 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.896 112.6 52.8 -68.2 -39.2 19.6 24.2 175.2 211 211 A A H <>S+ 0 0 0 -4,-2.4 5,-2.7 -5,-0.2 4,-0.4 0.863 108.4 50.7 -63.6 -37.4 16.1 25.5 175.0 212 212 A R H ><5S+ 0 0 70 -4,-2.1 3,-1.2 1,-0.2 -1,-0.2 0.915 108.0 51.7 -66.5 -43.9 15.7 23.9 171.5 213 213 A Q H 3<5S+ 0 0 128 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.771 110.6 49.3 -64.4 -26.1 17.0 20.6 172.8 214 214 A R T 3<5S- 0 0 135 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.486 113.2-119.8 -89.8 -5.4 14.4 20.7 175.6 215 215 A G T < 5 + 0 0 30 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.776 52.0 168.5 73.3 23.9 11.6 21.5 173.2 216 216 A D < - 0 0 33 -5,-2.7 2,-0.5 -6,-0.2 -1,-0.2 -0.365 41.7-106.8 -69.3 152.6 10.9 24.8 174.9 217 217 A F - 0 0 45 -191,-0.3 -189,-2.8 -214,-0.1 -188,-1.7 -0.707 41.9-175.3 -82.2 122.2 8.5 27.2 173.1 218 218 A V E -ad 3 29A 2 -216,-3.4 -214,-2.7 -2,-0.5 2,-0.5 -0.975 11.1-163.9-124.4 130.2 10.5 30.2 171.7 219 219 A M E -ad 4 30A 0 -190,-2.7 -188,-2.8 -2,-0.4 2,-0.5 -0.953 6.3-155.6-115.5 125.1 9.1 33.2 170.0 220 220 A F E -ad 5 31A 1 -216,-2.7 -214,-3.1 -2,-0.5 2,-0.6 -0.870 10.8-154.0 -99.0 126.5 11.3 35.5 168.0 221 221 A E E -ad 6 32A 0 -190,-2.7 -188,-0.8 -2,-0.5 -187,-0.3 -0.888 7.1-154.5-105.4 119.5 10.0 39.1 167.7 222 222 A G - 0 0 1 -216,-3.0 2,-0.3 -2,-0.6 21,-0.1 -0.412 3.3-145.2 -87.3 166.2 11.0 41.1 164.6 223 223 A A + 0 0 2 -2,-0.1 -215,-0.2 -215,-0.1 -211,-0.1 -0.827 63.3 0.7-123.3 164.3 11.2 44.9 164.4 224 224 A Q S S- 0 0 21 -2,-0.3 -216,-0.4 -213,-0.1 2,-0.3 -0.198 94.1 -81.6 53.3-147.7 10.4 47.1 161.4 225 225 A G > - 0 0 0 -214,-0.2 3,-2.1 -213,-0.1 4,-0.2 -0.957 30.9 -91.7-150.5 168.4 9.2 45.2 158.3 226 226 A T G > S+ 0 0 0 -218,-2.8 3,-2.2 -2,-0.3 17,-0.2 0.883 118.5 52.0 -49.3 -50.8 10.2 43.2 155.3 227 227 A L G 3 S+ 0 0 3 -217,-2.1 7,-1.9 1,-0.3 -1,-0.3 0.479 104.0 59.9 -71.8 3.1 10.4 46.2 152.8 228 228 A L G < S+ 0 0 27 -3,-2.1 11,-2.9 -218,-0.3 -1,-0.3 0.327 76.7 131.7-104.7 1.8 12.7 48.0 155.2 229 229 A D <> - 0 0 0 -3,-2.2 4,-2.9 -4,-0.2 13,-0.2 -0.343 62.7-132.9 -59.6 129.3 15.2 45.2 155.1 230 230 A I T 4 S+ 0 0 48 11,-2.3 -1,-0.1 1,-0.2 12,-0.1 0.783 103.7 29.6 -55.1 -30.8 18.8 46.5 154.5 231 231 A D T 4 S+ 0 0 107 10,-0.2 -1,-0.2 3,-0.0 4,-0.2 0.888 134.6 24.7 -94.4 -51.5 19.4 44.0 151.7 232 232 A H T 4 S+ 0 0 77 -6,-0.1 -2,-0.2 2,-0.1 -3,-0.1 0.483 102.0 91.0 -98.1 -5.3 16.0 43.3 150.2 233 233 A G S < S- 0 0 2 -4,-2.9 2,-2.9 6,-0.1 -5,-0.2 -0.145 99.7 -67.9 -83.3-176.6 14.0 46.4 151.0 234 234 A T S > S- 0 0 0 -7,-1.9 3,-1.8 3,-0.3 127,-0.2 -0.343 77.5-123.3 -71.4 66.3 13.6 49.6 149.0 235 235 A Y T 3 S+ 0 0 133 -2,-2.9 127,-2.6 1,-0.3 128,-0.5 -0.202 85.4 17.0 -54.3 140.1 17.2 50.7 149.4 236 236 A P T 3 S+ 0 0 31 0, 0.0 2,-2.0 0, 0.0 -1,-0.3 -0.973 118.4 68.0 -87.7 5.0 18.3 53.2 150.6 237 237 A Y S < S+ 0 0 36 -3,-1.8 -3,-0.3 37,-0.0 2,-0.3 -0.469 87.9 90.7 -84.7 69.0 15.0 53.9 152.2 238 238 A V S S- 0 0 14 -2,-2.0 -9,-0.2 -5,-0.1 2,-0.2 -0.831 81.7 -93.4-146.6 178.5 15.2 51.0 154.6 239 239 A T - 0 0 18 -11,-2.9 -6,-0.1 -2,-0.3 4,-0.1 -0.499 40.6-109.7 -94.2 173.2 16.5 50.4 158.1 240 240 A S S S+ 0 0 47 -2,-0.2 2,-0.2 -11,-0.1 -11,-0.1 0.268 89.7 66.9 -92.0 13.2 20.1 49.1 158.6 241 241 A S S S- 0 0 6 -13,-0.3 -11,-2.3 -207,-0.0 2,-0.9 -0.755 92.3 -93.9-124.0 171.9 19.3 45.5 159.7 242 242 A N + 0 0 50 -2,-0.2 -13,-0.1 -13,-0.2 -16,-0.1 -0.795 36.7 178.3 -89.2 109.7 17.8 42.4 158.1 243 243 A T + 0 0 2 -2,-0.9 -235,-0.2 -18,-0.2 -17,-0.2 0.621 53.3 96.5 -84.5 -14.8 14.2 42.6 159.0 244 244 A T S > S- 0 0 7 -18,-0.2 3,-3.1 -19,-0.1 4,-0.3 -0.328 97.3 -93.4 -75.6 159.4 13.5 39.4 157.0 245 245 A A T >> S+ 0 0 13 1,-0.3 3,-1.9 2,-0.2 4,-0.5 0.716 118.9 70.9 -42.9 -33.5 13.4 35.9 158.6 246 246 A G H 3> S+ 0 0 52 75,-0.3 4,-1.3 1,-0.3 3,-0.5 0.776 86.1 68.5 -59.6 -24.1 17.1 35.3 157.9 247 247 A G H <> S+ 0 0 1 -3,-3.1 4,-2.4 1,-0.2 -1,-0.3 0.700 83.0 74.0 -68.6 -18.2 17.9 37.8 160.6 248 248 A V H <4 S+ 0 0 1 -3,-1.9 4,-0.5 -4,-0.3 6,-0.4 0.946 101.5 39.3 -59.9 -49.7 16.6 35.5 163.2 249 249 A A H >X S+ 0 0 22 -4,-0.5 4,-2.5 -3,-0.5 3,-1.2 0.956 118.4 45.4 -67.4 -51.1 19.6 33.2 163.0 250 250 A T H 3< S+ 0 0 100 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.882 116.6 47.7 -61.7 -35.5 22.3 35.8 162.6 251 251 A G T 3< S+ 0 0 0 -4,-2.4 -180,-2.6 -5,-0.2 -179,-0.4 0.408 125.1 23.6 -88.8 2.6 20.8 37.9 165.4 252 252 A S T <4 S- 0 0 0 -3,-1.2 -44,-0.2 -4,-0.5 -2,-0.2 0.535 94.7-119.6-135.3 -27.5 20.3 35.2 168.0 253 253 A G < + 0 0 37 -4,-2.5 2,-0.2 1,-0.4 -4,-0.1 0.380 64.8 138.3 97.3 -4.6 22.7 32.4 167.3 254 254 A L - 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