==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-JAN-97 1KSZ . COMPND 2 MOLECULE: ADENYLOSUCCINATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.W.POLAND,C.A.BRUNS,H.J.FROMM,R.B.HONZATKO . 431 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17987.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 310 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 10.9 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 . 1 0.2 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 . 1 0.2 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 . 29 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.1 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 0 1 0 1 2 0 2 1 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 18 0, 0.0 430,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 173.1 -6.5 25.1 45.3 2 2 A N + 0 0 53 1,-0.2 216,-2.2 215,-0.1 2,-0.9 0.851 360.0 51.5 -82.1 -43.6 -9.0 25.8 42.5 3 3 A N E S-a 218 0A 4 255,-0.3 258,-1.7 214,-0.2 257,-1.4 -0.871 75.7-179.7 -99.9 100.3 -11.0 28.7 43.9 4 4 A V E -ab 219 261A 0 214,-1.9 216,-2.7 -2,-0.9 2,-0.4 -0.804 10.9-158.9-102.9 148.3 -8.4 31.2 45.1 5 5 A V E -ab 220 262A 0 256,-1.7 258,-3.5 -2,-0.3 2,-0.4 -0.979 3.9-166.5-126.8 136.8 -9.4 34.5 46.7 6 6 A V E +ab 221 263A 0 214,-2.5 216,-3.1 -2,-0.4 2,-0.3 -0.988 22.9 151.7-122.5 130.2 -7.2 37.6 47.0 7 7 A L E - b 0 264A 2 256,-1.2 258,-2.6 -2,-0.4 2,-0.3 -0.990 47.4 -91.0-157.0 158.4 -8.2 40.4 49.4 8 8 A G E -ab 225 265A 1 216,-1.0 218,-0.7 -2,-0.3 258,-0.1 -0.559 21.9-161.2 -77.2 133.2 -6.7 43.2 51.4 9 9 A T S S+ 0 0 1 256,-2.0 309,-0.3 -2,-0.3 -1,-0.1 0.530 77.9 26.1 -89.4 -4.9 -5.8 42.2 54.9 10 10 A Q S S- 0 0 10 255,-0.2 217,-2.7 216,-0.1 218,-0.2 0.384 122.5 -40.9-121.2-117.0 -5.7 45.9 56.0 11 11 A W S S- 0 0 10 1,-0.5 262,-0.4 260,-0.4 214,-0.2 -0.026 95.0 -92.2-112.3 26.8 -7.3 49.2 54.9 12 12 A G S S+ 0 0 1 212,-0.3 -1,-0.5 253,-0.1 259,-0.2 -0.238 100.0 80.1 90.3 175.0 -6.9 48.5 51.3 13 13 A D + 0 0 39 1,-0.1 -1,-0.1 -3,-0.1 212,-0.0 0.713 50.9 133.3 56.4 29.3 -4.1 49.3 48.8 14 14 A E S S- 0 0 0 251,-0.1 252,-0.2 210,-0.1 -1,-0.1 0.795 87.2 -87.3 -76.3 -27.5 -2.0 46.5 50.0 15 15 A G S > S+ 0 0 28 250,-0.1 4,-1.0 315,-0.1 3,-0.5 0.472 74.9 147.3 134.5 8.2 -1.3 45.5 46.4 16 16 A K H > + 0 0 5 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.789 69.3 58.3 -36.3 -55.0 -4.2 43.2 45.3 17 17 A G H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.942 105.0 50.3 -46.0 -59.2 -4.3 44.3 41.6 18 18 A K H >> S+ 0 0 20 -3,-0.5 4,-1.7 24,-0.3 3,-1.0 0.912 113.9 43.7 -40.5 -70.5 -0.7 43.4 40.9 19 19 A I H 3X S+ 0 0 0 -4,-1.0 4,-2.3 1,-0.3 -1,-0.2 0.757 108.8 56.2 -46.1 -47.4 -1.1 39.9 42.4 20 20 A V H 3X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 -1,-0.3 0.910 111.3 45.7 -57.6 -45.4 -4.4 39.1 40.7 21 21 A D H << S+ 0 0 2 -4,-2.4 -2,-0.2 -3,-1.0 -1,-0.2 0.879 113.2 48.4 -66.2 -39.8 -2.7 39.9 37.3 22 22 A L H >< S+ 0 0 34 -4,-1.7 3,-0.6 -5,-0.2 -2,-0.2 0.825 115.1 46.5 -66.6 -33.1 0.4 37.8 38.1 23 23 A L H >< S+ 0 0 5 -4,-2.3 3,-1.1 -5,-0.2 -2,-0.2 0.740 93.0 75.2 -85.1 -23.1 -1.6 34.9 39.2 24 24 A T G >< + 0 0 0 -4,-1.4 3,-0.6 1,-0.2 -1,-0.2 0.392 67.5 93.8 -71.4 5.5 -4.1 34.9 36.4 25 25 A E G < S+ 0 0 135 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.1 0.979 100.1 29.8 -60.2 -45.6 -1.5 33.3 34.1 26 26 A R G < S+ 0 0 105 -3,-1.1 2,-0.3 38,-0.0 -1,-0.2 0.167 106.1 91.1 -98.1 11.0 -3.0 30.0 35.2 27 27 A A < - 0 0 0 -3,-0.6 191,-0.2 1,-0.1 36,-0.1 -0.868 52.7-156.4-114.8 154.4 -6.6 30.8 35.8 28 28 A K S S+ 0 0 122 189,-1.6 37,-3.1 -2,-0.3 2,-0.3 0.878 77.7 25.7 -91.7 -40.9 -9.8 30.8 33.7 29 29 A Y E -cd 65 218A 31 188,-2.1 190,-2.8 35,-0.3 2,-0.4 -0.902 57.8-162.9-124.1 150.3 -12.2 33.2 35.4 30 30 A V E -cd 66 219A 0 35,-2.1 37,-2.5 -2,-0.3 2,-0.5 -0.984 16.2-159.2-131.1 122.7 -11.5 36.2 37.7 31 31 A V E -cd 67 220A 0 188,-3.2 190,-2.9 -2,-0.4 2,-0.5 -0.893 13.2-156.7-115.8 129.6 -14.5 37.4 39.7 32 32 A R E +cd 68 221A 13 35,-1.9 37,-2.0 -2,-0.5 40,-0.4 -0.866 16.2 178.6 -94.8 128.0 -15.0 40.8 41.4 33 33 A Y + 0 0 1 188,-0.7 2,-0.3 -2,-0.5 -1,-0.1 0.491 51.6 7.2-115.5 -0.7 -17.5 40.4 44.2 34 34 A Q S S+ 0 0 9 187,-0.3 38,-0.3 37,-0.2 -1,-0.2 -0.987 85.7 46.6-170.0 165.9 -17.9 43.8 45.8 35 35 A G - 0 0 0 36,-0.4 38,-2.2 -2,-0.3 2,-0.1 -0.468 60.4-120.2 92.0-166.8 -17.3 47.4 45.8 36 36 A G - 0 0 3 36,-0.2 3,-0.4 -2,-0.2 38,-0.1 -0.289 59.3 -45.6-144.0-132.0 -17.6 49.8 42.9 37 37 A H S S+ 0 0 27 36,-0.2 17,-0.2 1,-0.2 -2,-0.1 -0.318 114.9 88.5-105.9 38.0 -15.2 52.0 41.0 38 38 A N + 0 0 17 15,-0.3 -1,-0.2 16,-0.0 263,-0.1 0.533 66.3 91.9-103.3 -23.3 -14.0 53.3 44.3 39 39 A A - 0 0 4 14,-0.5 2,-0.4 -3,-0.4 184,-0.1 -0.470 65.9-160.2 -69.2 145.7 -11.4 50.5 44.3 40 40 A G + 0 0 10 -2,-0.1 2,-0.4 14,-0.1 13,-0.2 -0.912 12.9 178.2-133.3 103.3 -8.2 51.7 42.7 41 41 A H E -J 52 0B 6 11,-2.6 11,-0.7 -2,-0.4 2,-0.5 -0.842 13.3-156.0-109.3 145.2 -5.9 49.0 41.5 42 42 A T E -J 51 0B 59 -2,-0.4 2,-0.5 9,-0.2 -24,-0.3 -0.893 9.0-176.4-128.4 110.8 -2.6 49.5 39.7 43 43 A L E -J 50 0B 3 7,-3.5 7,-2.5 -2,-0.5 2,-0.5 -0.855 4.9-168.3-103.0 128.9 -1.0 46.9 37.4 44 44 A V E +Jk 49 418B 19 373,-0.7 375,-3.3 -2,-0.5 2,-0.4 -0.977 9.1 174.5-122.6 129.4 2.4 47.5 35.8 45 45 A I E > S-J 48 0B 31 3,-2.2 3,-1.1 -2,-0.5 373,-0.1 -0.945 77.6 -21.1-133.6 108.3 3.9 45.3 33.0 46 46 A N T 3 S- 0 0 146 -2,-0.4 2,-1.5 1,-0.3 -1,-0.1 0.964 124.9 -57.5 55.1 51.1 7.3 46.3 31.4 47 47 A G T 3 S+ 0 0 55 1,-0.2 -1,-0.3 -3,-0.1 371,-0.0 -0.071 108.9 126.2 74.1 -39.8 6.7 49.8 32.7 48 48 A E E < -J 45 0B 112 -2,-1.5 -3,-2.2 -3,-1.1 2,-0.4 -0.286 52.7-146.9 -52.9 126.2 3.4 50.2 30.9 49 49 A K E +J 44 0B 114 -5,-0.2 2,-0.4 -3,-0.1 -5,-0.2 -0.807 22.0 179.3-108.8 141.1 0.9 51.2 33.6 50 50 A T E -J 43 0B 9 -7,-2.5 -7,-3.5 -2,-0.4 2,-0.6 -0.998 9.0-166.9-136.5 131.6 -2.8 50.4 34.0 51 51 A V E -J 42 0B 31 -2,-0.4 -9,-0.2 -9,-0.2 2,-0.2 -0.929 11.4-172.7-120.8 103.8 -5.2 51.4 36.8 52 52 A L E +J 41 0B 2 -11,-0.7 -11,-2.6 -2,-0.6 -35,-0.1 -0.548 11.7 175.0 -88.1 161.4 -8.5 49.6 36.8 53 53 A H S S+ 0 0 43 -13,-0.2 -14,-0.5 -2,-0.2 -15,-0.3 0.577 80.6 5.8-134.3 -40.3 -11.3 50.6 39.2 54 54 A L S S+ 0 0 1 -17,-0.2 -22,-0.1 24,-0.1 -2,-0.1 0.633 112.7 79.7-118.4 -31.5 -14.4 48.5 38.3 55 55 A I S S- 0 0 0 1,-0.1 13,-0.0 24,-0.1 42,-0.0 -0.618 90.9-103.6 -83.2 136.4 -13.1 46.1 35.7 56 56 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.171 22.9-113.0 -57.3 154.1 -11.1 43.2 37.2 57 57 A S T 3 S+ 0 0 0 1,-0.3 3,-0.4 2,-0.1 -33,-0.1 0.543 109.4 73.7 -68.6 0.1 -7.3 42.9 37.1 58 58 A G T > + 0 0 0 1,-0.2 3,-1.4 2,-0.1 -1,-0.3 0.485 62.3 104.9 -92.8 2.1 -7.6 40.0 34.8 59 59 A I T < S+ 0 0 0 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.655 73.8 55.5 -54.5 -20.3 -8.6 42.1 31.8 60 60 A L T 3 S+ 0 0 38 -3,-0.4 2,-0.4 31,-0.1 -1,-0.2 0.575 87.8 79.0 -94.2 -12.1 -5.2 41.9 30.0 61 61 A R < - 0 0 22 -3,-1.4 3,-0.2 1,-0.1 -36,-0.0 -0.770 67.6-150.4 -94.1 140.8 -4.7 38.1 29.7 62 62 A E S S+ 0 0 151 -2,-0.4 -1,-0.1 1,-0.2 -3,-0.1 0.373 90.0 61.9 -98.1 12.7 -6.7 36.6 26.9 63 63 A N S S+ 0 0 82 -39,-0.1 2,-0.3 -36,-0.1 -1,-0.2 0.552 92.4 76.7-106.0 -15.5 -7.1 33.2 28.5 64 64 A V - 0 0 3 -6,-0.2 2,-0.5 -3,-0.2 -35,-0.3 -0.689 69.4-144.8 -98.5 147.9 -9.1 34.6 31.5 65 65 A T E -c 29 0A 43 -37,-3.1 -35,-2.1 -2,-0.3 2,-0.6 -0.959 15.8-144.9-109.4 125.8 -12.7 35.6 31.5 66 66 A S E -ce 30 97A 0 30,-2.1 32,-2.2 -2,-0.5 2,-0.4 -0.822 17.0-169.4 -97.8 124.0 -13.5 38.6 33.8 67 67 A I E -ce 31 98A 0 -37,-2.5 -35,-1.9 -2,-0.6 2,-0.8 -0.912 16.5-148.3-111.0 136.0 -16.9 38.4 35.5 68 68 A I E -ce 32 99A 0 30,-2.2 32,-2.2 -2,-0.4 35,-0.1 -0.861 29.1-148.9-104.3 102.5 -18.5 41.3 37.4 69 69 A G > - 0 0 0 -37,-2.0 3,-0.8 -2,-0.8 183,-0.2 0.006 26.3-100.2 -68.1 170.1 -20.5 39.6 40.1 70 70 A N T 3 S+ 0 0 37 1,-0.2 182,-0.2 182,-0.2 -37,-0.1 0.618 115.3 71.5 -63.5 -16.4 -23.7 40.7 41.9 71 71 A G T 3 S+ 0 0 5 180,-2.7 -36,-0.4 -39,-0.3 -1,-0.2 0.953 83.7 85.9 -62.4 -47.3 -21.7 42.0 44.8 72 72 A V S < S- 0 0 2 -3,-0.8 2,-0.7 -40,-0.4 -36,-0.2 -0.051 75.7-136.8 -53.0 145.4 -20.4 44.9 42.7 73 73 A V - 0 0 0 -38,-2.2 2,-0.4 30,-0.2 -36,-0.2 -0.834 30.1-146.9-108.5 89.6 -22.5 48.2 42.4 74 74 A L B -l 105 0C 0 30,-0.9 32,-1.3 -2,-0.7 3,-0.1 -0.479 13.4-160.4 -72.5 120.2 -22.2 49.0 38.6 75 75 A S > - 0 0 9 -2,-0.4 4,-2.4 30,-0.2 5,-0.2 -0.818 9.5-153.0 -95.5 114.9 -22.0 52.6 37.3 76 76 A P H > S+ 0 0 8 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.896 96.9 53.2 -54.1 -38.8 -22.9 52.6 33.6 77 77 A A H > S+ 0 0 70 29,-0.3 4,-2.6 1,-0.2 5,-0.1 0.905 108.9 46.7 -62.9 -49.5 -20.8 55.8 33.2 78 78 A A H > S+ 0 0 15 2,-0.2 4,-3.0 3,-0.2 5,-0.3 0.937 111.2 51.0 -61.3 -50.1 -17.7 54.3 34.8 79 79 A L H X S+ 0 0 0 -4,-2.4 4,-3.5 2,-0.2 3,-0.3 0.972 112.5 46.2 -52.1 -59.9 -17.8 51.1 32.8 80 80 A M H X S+ 0 0 31 -4,-2.1 4,-2.4 1,-0.3 5,-0.3 0.921 112.9 50.2 -47.0 -57.1 -18.1 52.9 29.5 81 81 A K H X S+ 0 0 142 -4,-2.6 4,-1.5 1,-0.2 -1,-0.3 0.879 118.0 39.1 -46.9 -50.7 -15.4 55.3 30.5 82 82 A E H X S+ 0 0 11 -4,-3.0 4,-0.8 -3,-0.3 -1,-0.2 0.901 113.3 53.2 -67.3 -50.4 -13.0 52.4 31.4 83 83 A M H >X S+ 0 0 8 -4,-3.5 4,-2.2 -5,-0.3 3,-1.1 0.942 109.8 48.3 -52.3 -53.3 -13.9 50.1 28.7 84 84 A K H 3X S+ 0 0 111 -4,-2.4 4,-1.1 -5,-0.3 -1,-0.2 0.893 108.7 51.6 -59.1 -48.1 -13.3 52.6 25.9 85 85 A E H 3< S+ 0 0 90 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.615 113.8 45.9 -67.5 -11.8 -9.9 53.8 27.2 86 86 A L H X<>S+ 0 0 2 -3,-1.1 3,-2.4 -4,-0.8 5,-1.9 0.797 105.7 56.4 -93.8 -41.6 -8.7 50.1 27.4 87 87 A E H ><5S+ 0 0 54 -4,-2.2 3,-1.1 1,-0.3 -2,-0.2 0.742 101.9 62.1 -59.1 -26.2 -10.0 49.1 23.9 88 88 A D T 3<5S+ 0 0 101 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.1 0.522 98.1 54.8 -78.1 -9.5 -7.9 52.0 22.8 89 89 A R T < 5S- 0 0 88 -3,-2.4 -1,-0.3 2,-0.2 -2,-0.2 -0.082 129.7 -95.8-109.3 28.0 -4.8 50.2 24.1 90 90 A G T < 5S+ 0 0 66 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.492 83.8 133.1 74.0 4.2 -5.7 47.1 22.0 91 91 A I < - 0 0 17 -5,-1.9 2,-2.6 -8,-0.1 -1,-0.2 -0.783 52.9-143.5 -91.1 113.6 -7.5 45.2 24.8 92 92 A P >> + 0 0 34 0, 0.0 3,-1.6 0, 0.0 4,-0.7 -0.311 27.1 173.8 -75.5 68.5 -10.8 43.8 23.5 93 93 A V H >> S+ 0 0 0 -2,-2.6 3,-1.4 1,-0.3 4,-1.1 0.821 75.3 51.8 -37.4 -49.8 -12.8 44.4 26.8 94 94 A R H 34 S+ 0 0 131 1,-0.3 -1,-0.3 2,-0.2 3,-0.2 0.815 100.5 60.9 -64.0 -32.0 -16.1 43.4 25.3 95 95 A E H <4 S+ 0 0 155 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.681 121.8 24.2 -69.0 -13.7 -14.7 40.1 24.0 96 96 A R H << S+ 0 0 34 -3,-1.4 -30,-2.1 -4,-0.7 2,-0.5 0.429 94.5 94.9-137.0 11.2 -14.0 39.2 27.6 97 97 A L E < +e 66 0A 3 -4,-1.1 2,-0.3 -3,-0.2 -30,-0.2 -0.891 40.1 170.9-109.3 131.2 -16.2 41.0 30.2 98 98 A L E -e 67 0A 49 -32,-2.2 -30,-2.2 -2,-0.5 2,-0.3 -0.874 8.5-174.9-128.3 160.5 -19.3 39.4 31.6 99 99 A L E -ef 68 201A 0 101,-1.4 103,-2.6 -2,-0.3 2,-0.4 -0.973 27.9 -92.2-156.0 168.7 -21.5 40.6 34.4 100 100 A S E > - f 0 202A 10 -32,-2.2 3,-1.8 -2,-0.3 48,-0.3 -0.729 15.9-148.4 -88.8 130.2 -24.5 39.9 36.7 101 101 A E T 3 S+ 0 0 80 101,-0.7 48,-3.3 -2,-0.4 47,-0.4 0.614 100.0 66.4 -66.7 -10.6 -27.9 41.2 35.8 102 102 A A T 3 S+ 0 0 24 46,-0.2 -1,-0.3 45,-0.2 -33,-0.1 0.382 70.3 117.6 -92.2 1.8 -28.3 41.5 39.6 103 103 A C < - 0 0 0 -3,-1.8 45,-1.5 -35,-0.1 46,-0.2 -0.478 67.5-126.5 -68.3 136.5 -25.7 44.2 40.0 104 104 A P B -M 147 0D 6 0, 0.0 -30,-0.9 0, 0.0 2,-0.4 -0.583 27.6-116.8 -80.4 157.0 -27.4 47.4 41.4 105 105 A L B -l 74 0C 3 41,-3.3 2,-0.6 -2,-0.2 41,-0.3 -0.781 11.6-146.8 -99.8 139.0 -26.8 50.5 39.4 106 106 A I + 0 0 4 -32,-1.3 -29,-0.3 -2,-0.4 2,-0.3 -0.900 27.5 173.9-100.7 124.9 -25.0 53.7 40.5 107 107 A L >> - 0 0 8 -2,-0.6 3,-2.5 25,-0.1 4,-0.8 -0.892 48.5 -88.3-127.2 156.3 -26.6 56.7 38.8 108 108 A D H 3> S+ 0 0 70 -2,-0.3 4,-2.5 1,-0.3 5,-0.1 0.703 120.7 65.0 -31.6 -41.1 -25.9 60.5 39.4 109 109 A Y H 3> S+ 0 0 1 1,-0.2 4,-3.2 2,-0.2 -1,-0.3 0.897 99.1 53.6 -57.6 -35.2 -28.4 60.8 42.2 110 110 A H H <> S+ 0 0 3 -3,-2.5 4,-3.4 1,-0.2 -1,-0.2 0.919 109.2 48.0 -61.7 -49.3 -26.3 58.4 44.3 111 111 A V H X S+ 0 0 57 -4,-0.8 4,-2.8 2,-0.2 5,-0.3 0.907 111.0 52.1 -56.7 -47.0 -23.2 60.7 43.7 112 112 A A H X S+ 0 0 29 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.978 115.0 40.4 -52.9 -61.6 -25.4 63.7 44.6 113 113 A L H X S+ 0 0 0 -4,-3.2 4,-3.8 2,-0.2 5,-0.3 0.919 113.2 54.2 -53.7 -52.1 -26.5 62.1 47.9 114 114 A D H X S+ 0 0 12 -4,-3.4 4,-2.3 1,-0.2 -2,-0.2 0.964 116.3 38.8 -48.8 -58.0 -23.1 60.6 48.8 115 115 A N H X S+ 0 0 88 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.859 115.0 52.2 -64.2 -37.1 -21.5 64.1 48.4 116 116 A A H X S+ 0 0 4 -4,-3.0 4,-2.5 -5,-0.3 -1,-0.2 0.940 110.6 49.7 -63.3 -45.5 -24.4 65.9 50.0 117 117 A R H X S+ 0 0 63 -4,-3.8 4,-2.1 1,-0.2 5,-0.3 0.949 104.8 56.4 -58.6 -50.3 -24.2 63.6 53.1 118 118 A E H X S+ 0 0 31 -4,-2.3 4,-0.8 -5,-0.3 -1,-0.2 0.902 110.6 46.9 -49.0 -40.8 -20.4 64.0 53.4 119 119 A K H >< S+ 0 0 141 -4,-1.5 3,-1.0 1,-0.2 -1,-0.3 0.923 104.8 59.1 -69.7 -42.9 -21.2 67.7 53.7 120 120 A A H 3< S+ 0 0 70 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.872 108.3 46.0 -52.9 -39.0 -24.0 67.2 56.2 121 121 A R H >< S+ 0 0 78 -4,-2.1 3,-1.7 1,-0.2 -1,-0.3 0.648 79.6 162.7 -76.8 -22.4 -21.6 65.5 58.6 122 122 A G G X< + 0 0 44 -3,-1.0 3,-2.6 -4,-0.8 -1,-0.2 -0.040 68.3 36.0 41.2-105.4 -18.8 68.1 58.3 123 123 A A G 3 S+ 0 0 113 1,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.524 126.2 44.6 -52.9 -7.4 -16.5 67.7 61.2 124 124 A K G < S+ 0 0 115 -3,-1.7 -1,-0.3 -6,-0.2 -2,-0.2 0.218 76.6 156.9-125.6 19.8 -17.0 64.0 61.0 125 125 A A < - 0 0 33 -3,-2.6 -7,-0.1 1,-0.1 -6,-0.0 -0.086 40.2-142.2 -46.2 141.3 -16.8 63.2 57.3 126 126 A I - 0 0 37 148,-0.1 149,-2.8 110,-0.1 -1,-0.1 0.802 33.1-126.7 -74.6 -32.3 -15.9 59.5 56.4 127 127 A G - 0 0 21 147,-0.3 -2,-0.0 1,-0.0 110,-0.0 0.900 41.7-180.0 82.2 46.5 -13.7 60.7 53.6 128 128 A T - 0 0 48 1,-0.1 146,-0.1 -14,-0.1 111,-0.0 -0.187 41.4-106.1 -72.2 174.8 -15.4 58.5 51.0 129 129 A T - 0 0 33 1,-0.0 -1,-0.1 145,-0.0 145,-0.0 0.520 44.6-120.2 -82.5 -3.4 -14.3 58.5 47.4 130 130 A G S S+ 0 0 16 1,-0.1 -15,-0.1 -16,-0.0 -16,-0.0 0.755 77.4 123.8 73.1 26.3 -17.4 60.4 46.3 131 131 A R S S- 0 0 81 -17,-0.1 -20,-0.2 -21,-0.0 -94,-0.1 0.302 80.7-113.7-100.8 6.5 -18.5 57.7 43.9 132 132 A G S > S+ 0 0 0 -21,-0.2 4,-1.6 -22,-0.2 -25,-0.1 0.740 70.0 140.1 70.3 25.8 -21.9 57.3 45.4 133 133 A I H > + 0 0 7 2,-0.2 4,-2.3 3,-0.2 5,-0.2 0.901 65.9 55.0 -68.7 -42.9 -21.2 53.7 46.7 134 134 A G H >> S+ 0 0 20 1,-0.2 4,-2.4 2,-0.2 3,-0.5 0.967 112.8 38.2 -52.3 -67.1 -23.0 54.2 50.0 135 135 A P H 3> S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 5,-0.3 0.787 112.0 59.5 -55.0 -37.8 -26.4 55.3 48.6 136 136 A A H 3X S+ 0 0 2 -4,-1.6 4,-1.0 1,-0.2 -2,-0.2 0.942 111.9 40.7 -60.4 -44.4 -26.1 52.8 45.7 137 137 A Y H S+ 0 0 1 -4,-2.3 5,-2.5 2,-0.2 6,-1.2 0.886 108.8 57.1 -46.5 -42.0 -31.2 51.7 48.0 140 140 A K H ><5S+ 0 0 87 -4,-1.0 3,-1.6 -5,-0.3 -2,-0.2 0.978 113.3 35.8 -55.5 -59.0 -30.2 48.0 47.4 141 141 A V H 3<5S+ 0 0 123 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.761 112.2 61.2 -68.6 -21.8 -31.0 47.0 50.9 142 142 A A T 3<5S- 0 0 40 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.2 0.473 111.3-125.7 -81.2 1.1 -33.9 49.4 51.0 143 143 A R T < 5S+ 0 0 230 -3,-1.6 -3,-0.2 -4,-0.3 -2,-0.1 0.791 87.0 95.4 60.9 31.9 -35.3 47.3 48.2 144 144 A R < + 0 0 80 -5,-2.5 -4,-0.2 -6,-0.2 -5,-0.1 0.441 51.6 114.2-128.3 -1.3 -35.8 50.2 45.8 145 145 A G - 0 0 23 -6,-1.2 2,-0.4 -8,-0.1 -39,-0.1 -0.196 64.6-116.3 -70.6 163.9 -32.6 50.2 43.7 146 146 A L - 0 0 6 -41,-0.3 -41,-3.3 15,-0.0 2,-0.1 -0.860 30.1-159.2-102.5 135.2 -32.3 49.6 40.0 147 147 A R B -M 104 0D 127 -2,-0.4 3,-0.3 -43,-0.3 -45,-0.2 -0.410 34.1-101.0-104.9 177.9 -30.3 46.5 38.8 148 148 A V S > S+ 0 0 0 -45,-1.5 3,-2.1 -47,-0.4 4,-0.4 0.925 119.2 62.0 -67.3 -40.0 -28.6 45.6 35.5 149 149 A G G > S+ 0 0 20 -48,-3.3 3,-1.3 1,-0.3 4,-0.4 0.806 92.3 63.2 -55.0 -33.8 -31.6 43.4 34.7 150 150 A D G 3 S+ 0 0 38 -3,-0.3 -1,-0.3 -49,-0.3 7,-0.2 0.437 86.8 71.3 -77.0 6.5 -34.1 46.2 34.7 151 151 A L G < S+ 0 0 2 -3,-2.1 -1,-0.2 43,-0.1 -2,-0.2 0.695 84.6 74.8 -84.4 -22.0 -32.4 47.9 31.7 152 152 A F S < S+ 0 0 102 -3,-1.3 2,-0.5 -4,-0.4 -2,-0.2 0.964 94.8 45.8 -50.1 -80.4 -33.8 45.1 29.6 153 153 A D S > S- 0 0 70 -4,-0.4 4,-1.2 1,-0.2 -1,-0.2 -0.493 71.8-173.8 -67.7 118.1 -37.4 46.4 29.7 154 154 A K H > S+ 0 0 78 -2,-0.5 4,-1.3 2,-0.2 -1,-0.2 0.764 79.2 49.1 -87.6 -25.2 -37.2 50.1 28.9 155 155 A E H >> S+ 0 0 134 2,-0.2 4,-1.1 1,-0.1 3,-0.7 0.983 114.5 45.9 -72.9 -59.4 -40.9 51.1 29.4 156 156 A T H >> S+ 0 0 47 1,-0.2 4,-1.6 2,-0.2 3,-0.5 0.859 110.9 57.8 -43.6 -48.5 -41.1 49.3 32.8 157 157 A F H 3X S+ 0 0 0 -4,-1.2 4,-3.6 1,-0.2 -1,-0.2 0.824 98.7 53.6 -54.0 -48.9 -37.7 50.9 33.7 158 158 A A H X S+ 0 0 84 -4,-1.6 4,-1.9 1,-0.2 3,-0.6 0.900 115.0 51.2 -44.4 -56.3 -39.2 52.7 38.3 161 161 A L H 3X S+ 0 0 0 -4,-3.6 4,-1.9 1,-0.3 3,-0.4 0.947 110.1 51.0 -47.9 -52.4 -36.5 55.3 37.5 162 162 A K H 3X S+ 0 0 98 -4,-2.7 4,-0.9 1,-0.2 -1,-0.3 0.782 108.7 53.7 -55.4 -34.6 -39.2 58.0 37.9 163 163 A E H S+ 0 0 140 -4,-3.1 4,-1.0 -5,-0.3 5,-0.8 0.926 113.2 37.7 -43.0 -53.0 -37.4 65.3 47.5 171 171 A Q H <>S+ 0 0 28 -4,-1.8 5,-1.8 1,-0.2 6,-0.5 0.910 111.3 59.1 -69.5 -40.1 -34.5 64.8 50.1 172 172 A L H <5S+ 0 0 2 -4,-2.3 6,-3.2 3,-0.2 -1,-0.2 0.909 120.8 24.8 -52.9 -46.4 -31.8 66.4 47.9 173 173 A V H X5S+ 0 0 59 -4,-2.7 4,-1.6 4,-0.3 -2,-0.2 0.961 128.5 37.0 -83.8 -73.9 -33.6 69.7 47.7 174 174 A N T <5S+ 0 0 78 -4,-1.0 -3,-0.2 -5,-0.3 -2,-0.1 0.911 127.7 33.9 -45.0 -57.1 -35.9 70.0 50.7 175 175 A Y T 4 - 0 0 97 -2,-0.3 4,-1.8 1,-0.2 5,-0.2 -0.706 12.8-152.8 -86.7 128.8 -32.8 65.8 36.3 183 183 A Y H > S+ 0 0 47 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.887 92.6 60.6 -61.2 -43.3 -34.6 62.6 35.6 184 184 A Q H > S+ 0 0 92 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.877 107.8 43.8 -56.3 -41.8 -34.5 63.2 31.8 185 185 A K H > S+ 0 0 103 2,-0.2 4,-2.2 -3,-0.2 5,-0.3 0.976 112.9 48.4 -68.5 -56.9 -30.7 63.2 31.7 186 186 A V H X S+ 0 0 1 -4,-1.8 4,-2.1 1,-0.2 5,-0.3 0.948 112.4 52.3 -47.3 -50.5 -30.1 60.3 33.9 187 187 A L H X S+ 0 0 23 -4,-2.8 4,-2.5 -5,-0.2 -1,-0.2 0.925 111.0 46.7 -53.4 -48.3 -32.7 58.4 31.8 188 188 A D H X S+ 0 0 87 -4,-2.0 4,-3.5 -5,-0.2 -2,-0.2 0.971 110.0 48.9 -59.1 -60.2 -30.9 59.3 28.5 189 189 A D H X S+ 0 0 74 -4,-2.2 4,-1.0 2,-0.2 -1,-0.2 0.870 115.1 46.1 -48.6 -47.4 -27.3 58.4 29.5 190 190 A T H >X S+ 0 0 4 -4,-2.1 4,-2.0 -5,-0.3 3,-1.4 0.974 114.4 47.1 -60.6 -52.8 -28.4 55.1 30.8 191 191 A M H 3< S+ 0 0 46 -4,-2.5 4,-0.4 -5,-0.3 -2,-0.2 0.844 99.9 70.0 -56.9 -36.4 -30.6 54.4 27.8 192 192 A A H 3< S+ 0 0 80 -4,-3.5 -1,-0.3 1,-0.2 -2,-0.2 0.865 118.5 17.8 -49.2 -38.7 -27.6 55.5 25.7 193 193 A V H XX S+ 0 0 24 -3,-1.4 4,-1.9 -4,-1.0 3,-1.6 0.502 84.9 112.3-116.9 -6.5 -25.9 52.3 26.7 194 194 A A H 3X S+ 0 0 2 -4,-2.0 4,-3.3 1,-0.3 5,-0.2 0.822 82.8 53.7 -33.7 -48.6 -28.5 49.8 28.1 195 195 A D H 3> S+ 0 0 99 -4,-0.4 4,-1.0 1,-0.2 -1,-0.3 0.885 107.4 48.8 -60.9 -38.9 -27.9 47.5 25.1 196 196 A I H <> S+ 0 0 49 -3,-1.6 4,-0.5 2,-0.2 -1,-0.2 0.883 116.7 43.4 -66.9 -41.8 -24.1 47.3 25.6 197 197 A L H >X S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 4,-0.9 0.940 112.1 53.5 -66.7 -48.8 -24.5 46.5 29.2 198 198 A T H 3< S+ 0 0 30 -4,-3.3 -1,-0.2 -5,-0.3 -2,-0.2 0.625 102.2 58.5 -63.8 -17.9 -27.3 44.1 28.6 199 199 A S H 3< S+ 0 0 81 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.677 102.4 53.4 -85.7 -19.2 -25.2 42.1 26.1 200 200 A M H << S+ 0 0 7 -3,-1.5 -101,-1.4 -4,-0.5 -2,-0.2 0.703 83.5 123.3 -86.6 -19.5 -22.6 41.4 28.7 201 201 A V E < +f 99 0A 30 -4,-0.9 2,-0.3 -103,-0.2 -101,-0.2 -0.006 34.4 166.6 -43.2 136.6 -25.2 40.0 31.0 202 202 A V E -f 100 0A 35 -103,-2.6 2,-1.5 -104,-0.0 -101,-0.7 -0.978 47.4-104.9-149.3 160.5 -24.7 36.4 32.3 203 203 A D > + 0 0 88 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.665 44.1 176.7 -88.2 82.6 -25.9 34.0 34.9 204 204 A V H > + 0 0 3 -2,-1.5 4,-2.7 2,-0.2 5,-0.4 0.921 69.8 55.5 -52.5 -57.8 -22.9 34.2 37.2 205 205 A S H > S+ 0 0 60 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.917 114.8 42.4 -45.3 -51.9 -23.9 32.0 40.1 206 206 A D H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.890 112.1 50.6 -62.7 -47.4 -24.6 29.1 37.7 207 207 A L H X S+ 0 0 29 -4,-2.2 4,-3.4 2,-0.2 3,-0.4 0.964 109.4 51.9 -57.0 -51.2 -21.5 29.5 35.4 208 208 A L H X S+ 0 0 3 -4,-2.7 4,-1.8 1,-0.3 -1,-0.2 0.856 108.2 52.9 -53.6 -36.5 -19.3 29.6 38.5 209 209 A D H X S+ 0 0 64 -4,-1.3 4,-1.7 -5,-0.4 -1,-0.3 0.887 111.4 45.6 -64.8 -39.2 -21.1 26.4 39.5 210 210 A Q H >X S+ 0 0 78 -4,-2.2 4,-1.2 -3,-0.4 3,-0.6 0.987 106.0 58.8 -63.7 -60.6 -20.2 25.0 36.0 211 211 A A H >X>S+ 0 0 0 -4,-3.4 5,-2.5 1,-0.3 3,-0.6 0.861 109.7 47.3 -34.6 -46.1 -16.6 26.2 36.3 212 212 A R H ><5S+ 0 0 70 -4,-1.8 3,-1.0 2,-0.3 -1,-0.3 0.882 95.8 63.7 -70.2 -44.7 -16.3 24.0 39.4 213 213 A Q H <<5S+ 0 0 134 -4,-1.7 -1,-0.3 -3,-0.6 -2,-0.2 0.736 115.6 42.6 -52.5 -16.2 -17.9 20.7 38.2 214 214 A R H <<5S- 0 0 130 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.3 0.618 111.3-119.1-104.3 -15.3 -14.8 21.0 36.0 215 215 A G T <<5 + 0 0 34 -3,-1.0 -3,-0.2 -4,-0.6 2,-0.2 0.923 49.6 173.2 75.2 36.4 -12.1 22.2 38.4 216 216 A D < - 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