==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE (SYNTHETASE) 26-APR-96 1HON . COMPND 2 MOLECULE: ADENYLOSUCCINATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.W.POLAND,Z.HOU,C.BRUNS,H.J.FROMM,R.B.HONZATKO . 862 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32545.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 595 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 87 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 1 0.1 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 . 71 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 223 25.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.7 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 2 1 0 5 2 3 2 3 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 3 5 5 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 2 1 3 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 2 2 0 0 0 0 1 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 16 0, 0.0 430,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 141.1 25.1 50.1 1.6 2 2 A N + 0 0 56 1,-0.2 216,-3.0 215,-0.1 2,-0.9 0.762 360.0 62.2 -80.5 -34.4 28.0 48.1 0.1 3 3 A N E S+a 218 0A 2 214,-0.2 258,-1.9 255,-0.1 257,-1.0 -0.796 70.1 179.4 -98.3 95.0 26.5 47.8 -3.4 4 4 A V E -ab 219 261A 0 214,-2.9 216,-3.2 -2,-0.9 2,-0.4 -0.852 11.2-168.0-108.7 125.4 26.1 51.2 -4.8 5 5 A V E -ab 220 262A 0 256,-2.2 258,-2.7 -2,-0.5 2,-0.3 -0.972 10.3-163.4-105.6 126.2 24.6 51.8 -8.3 6 6 A V E +ab 221 263A 0 214,-3.3 216,-2.4 -2,-0.4 2,-0.3 -0.889 19.6 146.7-115.3 141.2 24.9 55.4 -9.7 7 7 A L E - b 0 264A 2 256,-1.9 258,-2.6 -2,-0.3 2,-0.3 -0.957 45.8 -97.5-174.4 155.2 23.0 56.9 -12.7 8 8 A G E -ab 225 265A 0 216,-0.8 218,-2.6 -2,-0.3 258,-0.2 -0.576 24.0-154.5 -79.5 135.1 21.4 59.8 -14.4 9 9 A T S S+ 0 0 0 256,-2.6 309,-0.2 -2,-0.3 -1,-0.1 0.156 74.5 30.4 -98.9 18.8 17.6 60.2 -13.9 10 10 A Q S S- 0 0 11 255,-0.1 217,-3.0 214,-0.1 218,-0.4 0.096 118.4 -41.6-135.9-112.3 16.7 62.1 -17.1 11 11 A W S S- 0 0 10 1,-0.5 262,-0.3 260,-0.3 214,-0.1 -0.328 90.6 -83.5-123.7 44.5 18.2 62.2 -20.6 12 12 A G S S+ 0 0 15 212,-0.1 -1,-0.5 1,-0.1 259,-0.2 -0.112 104.5 77.0 77.3 171.7 21.9 62.1 -20.0 13 13 A D + 0 0 35 1,-0.1 -1,-0.1 -3,-0.1 287,-0.1 0.651 51.1 137.2 61.8 17.1 24.1 65.2 -19.2 14 14 A E S S- 0 0 4 251,-0.1 -1,-0.1 1,-0.1 252,-0.1 0.576 76.5-106.7 -72.5 -4.2 22.8 65.3 -15.6 15 15 A G + 0 0 31 250,-0.1 3,-0.4 252,-0.1 4,-0.4 0.863 67.0 148.2 86.7 46.0 26.4 65.9 -14.5 16 16 A K > + 0 0 26 1,-0.2 4,-2.2 2,-0.1 3,-0.5 0.644 42.8 93.6 -90.1 -10.6 27.5 62.7 -13.0 17 17 A G H > S+ 0 0 30 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.824 89.7 43.3 -48.0 -44.1 31.2 62.8 -13.8 18 18 A K H > S+ 0 0 30 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.822 111.5 53.9 -72.7 -36.7 32.3 64.3 -10.6 19 19 A I H >> S+ 0 0 0 -3,-0.5 4,-2.8 -4,-0.4 3,-0.5 0.984 108.1 48.3 -65.5 -54.9 30.1 62.2 -8.3 20 20 A V H 3X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.3 -1,-0.2 0.887 111.4 51.1 -52.7 -45.8 31.4 58.9 -9.7 21 21 A D H 3< S+ 0 0 27 -4,-1.4 4,-0.3 -5,-0.3 -1,-0.3 0.857 112.7 47.7 -58.2 -39.9 35.0 60.1 -9.3 22 22 A L H X< S+ 0 0 23 -4,-1.7 3,-2.2 -3,-0.5 4,-0.4 0.976 111.0 46.8 -67.8 -55.0 34.2 61.0 -5.7 23 23 A L H >X S+ 0 0 11 -4,-2.8 3,-1.5 1,-0.3 4,-0.6 0.807 100.1 73.3 -58.8 -25.8 32.4 57.8 -4.7 24 24 A T T 3< S+ 0 0 1 -4,-1.7 -1,-0.3 -5,-0.3 3,-0.2 0.705 81.0 71.1 -61.0 -21.5 35.4 56.0 -6.4 25 25 A E T <4 S+ 0 0 96 -3,-2.2 -1,-0.3 -4,-0.3 -2,-0.2 0.856 108.9 32.6 -67.2 -28.7 37.6 57.0 -3.4 26 26 A R T <4 S+ 0 0 95 -3,-1.5 2,-0.2 -4,-0.4 -1,-0.2 0.446 98.7 103.2-107.4 -1.2 35.8 54.5 -1.2 27 27 A A < - 0 0 7 -4,-0.6 191,-0.2 -3,-0.2 3,-0.1 -0.551 45.5-170.4 -85.6 143.1 35.0 51.8 -3.8 28 28 A K S S+ 0 0 59 189,-3.5 37,-2.5 1,-0.4 2,-0.4 0.747 83.5 25.3 -95.6 -30.3 36.9 48.6 -4.1 29 29 A Y E -cd 65 218A 17 188,-1.7 190,-3.0 35,-0.2 2,-0.5 -0.993 63.1-164.4-134.5 138.2 35.2 47.7 -7.4 30 30 A V E -cd 66 219A 0 35,-1.9 37,-2.5 -2,-0.4 2,-0.4 -0.998 20.1-159.2-122.5 117.8 33.7 49.9 -10.0 31 31 A V E -cd 67 220A 0 188,-3.5 190,-2.9 -2,-0.5 2,-0.6 -0.875 16.4-153.9-113.7 129.4 31.5 48.0 -12.5 32 32 A R E +cd 68 221A 6 35,-2.8 37,-3.1 -2,-0.4 40,-0.3 -0.870 21.6 172.0 -90.1 127.6 30.2 48.9 -16.0 33 33 A Y + 0 0 2 188,-0.7 2,-0.3 -2,-0.6 -1,-0.1 0.457 50.3 11.0-120.6 -0.3 27.0 47.0 -16.6 34 34 A Q S S+ 0 0 11 187,-0.3 38,-0.2 2,-0.1 -1,-0.1 -0.972 91.2 33.1-164.9 174.1 25.4 48.2 -19.9 35 35 A G - 0 0 1 36,-0.3 38,-2.0 -2,-0.3 2,-0.1 -0.245 67.5-118.9 69.0-158.5 25.9 50.2 -23.1 36 36 A G - 0 0 0 36,-0.2 2,-1.4 17,-0.1 3,-0.4 -0.371 62.8 -17.7-147.5-131.9 29.2 50.3 -24.9 37 37 A H S S+ 0 0 22 1,-0.2 17,-0.2 36,-0.2 -2,-0.1 -0.538 112.0 78.1 -92.3 67.0 31.9 52.9 -25.9 38 38 A N + 0 0 41 -2,-1.4 -1,-0.2 15,-0.8 16,-0.1 -0.079 58.2 104.3-159.9 27.2 29.6 55.9 -25.7 39 39 A A - 0 0 12 14,-1.5 13,-0.1 -3,-0.4 -2,-0.1 -0.297 60.7-170.5-110.2 42.8 29.7 56.2 -21.9 40 40 A G + 0 0 47 13,-0.1 2,-0.5 11,-0.1 13,-0.3 -0.105 18.5 174.7 -48.3 118.4 32.0 59.2 -22.1 41 41 A H E -I 52 0B 16 11,-3.0 11,-1.7 -25,-0.0 2,-0.1 -0.941 18.2-155.3-125.7 100.0 33.6 60.4 -18.8 42 42 A T E +I 51 0B 66 -2,-0.5 2,-0.3 9,-0.2 9,-0.2 -0.439 22.3 160.9 -75.1 153.5 36.1 63.2 -19.5 43 43 A L E -I 50 0B 20 7,-1.7 7,-0.7 -2,-0.1 2,-0.1 -0.904 38.7-112.7-173.1 142.9 38.9 63.9 -17.0 44 44 A V E +I 49 0B 113 -2,-0.3 5,-0.2 5,-0.2 4,-0.0 -0.498 38.7 160.5 -74.9 149.1 42.3 65.5 -16.7 45 45 A I - 0 0 44 3,-1.9 -1,-0.1 -2,-0.1 4,-0.1 0.430 68.1 -0.9-132.5 -76.1 45.3 63.2 -16.2 46 46 A N S S- 0 0 122 2,-0.3 3,-0.1 0, 0.0 -2,-0.0 -0.300 119.2 -67.6-118.9 49.0 48.9 64.3 -16.8 47 47 A G S S+ 0 0 85 1,-0.4 2,-0.2 0, 0.0 -3,-0.0 0.008 116.9 109.8 88.7 -28.3 48.2 67.9 -18.0 48 48 A E - 0 0 68 1,-0.1 -3,-1.9 41,-0.0 2,-0.8 -0.539 69.5-136.5 -79.4 144.1 46.6 66.1 -21.0 49 49 A K E +I 44 0B 154 -5,-0.2 2,-0.2 -2,-0.2 -5,-0.2 -0.693 36.6 166.7-103.9 79.4 42.7 66.2 -21.4 50 50 A T E -I 43 0B 9 -2,-0.8 -7,-1.7 -7,-0.7 2,-0.4 -0.625 24.1-147.2 -97.7 156.7 41.6 62.7 -22.3 51 51 A V E -I 42 0B 50 -2,-0.2 2,-0.4 -9,-0.2 -9,-0.2 -0.938 5.0-154.1-120.5 137.3 38.2 61.2 -22.3 52 52 A L E +I 41 0B 3 -11,-1.7 -11,-3.0 -2,-0.4 5,-0.1 -0.901 16.5 172.7-110.2 137.7 37.3 57.5 -21.6 53 53 A H S S+ 0 0 66 -2,-0.4 -14,-1.5 -13,-0.3 -15,-0.8 0.382 80.6 20.2-120.8 -6.0 34.2 55.9 -23.1 54 54 A L S S+ 0 0 0 -17,-0.2 25,-0.1 1,-0.2 -2,-0.1 0.620 103.7 74.1-128.2 -52.3 34.7 52.3 -22.1 55 55 A I S S- 0 0 8 1,-0.1 -1,-0.2 24,-0.1 2,-0.1 -0.382 86.1-108.8 -70.3 138.2 37.1 51.9 -19.2 56 56 A P > - 0 0 0 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.472 21.6-118.9 -70.0 151.4 35.8 52.9 -15.8 57 57 A S G > S+ 0 0 5 1,-0.3 3,-1.5 2,-0.1 4,-0.3 0.733 106.5 77.0 -60.1 -27.8 37.1 56.1 -14.1 58 58 A G G 3 + 0 0 0 1,-0.3 -1,-0.3 2,-0.2 6,-0.3 0.456 64.9 95.6 -64.0 1.4 38.4 54.0 -11.2 59 59 A I G < S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.1 0.799 82.9 52.3 -65.2 -21.8 41.3 52.9 -13.5 60 60 A L S < S+ 0 0 70 -3,-1.5 -1,-0.2 31,-0.1 -2,-0.2 0.869 86.8 99.5 -77.8 -38.8 43.4 55.7 -11.9 61 61 A R S > S- 0 0 73 -4,-0.3 3,-1.4 1,-0.1 -36,-0.0 -0.291 72.5-137.1 -58.8 128.7 42.7 54.6 -8.3 62 62 A E T 3 S+ 0 0 125 1,-0.3 -1,-0.1 -2,-0.1 -4,-0.0 0.908 95.9 27.6 -48.8 -62.8 45.5 52.6 -6.8 63 63 A N T 3 S+ 0 0 140 -36,-0.1 2,-0.4 2,-0.1 -1,-0.3 -0.112 97.0 106.7-101.9 39.0 43.6 49.9 -5.1 64 64 A V < - 0 0 10 -3,-1.4 2,-0.5 -6,-0.3 -35,-0.2 -0.942 55.4-147.9-117.4 136.3 40.4 49.7 -7.2 65 65 A T E -c 29 0A 36 -37,-2.5 -35,-1.9 -2,-0.4 2,-0.5 -0.905 12.5-152.4 -99.2 127.0 39.5 47.0 -9.7 66 66 A S E -ce 30 97A 0 30,-2.6 32,-2.1 -2,-0.5 2,-0.4 -0.895 15.1-167.1 -98.6 128.4 37.5 48.2 -12.7 67 67 A I E -ce 31 98A 0 -37,-2.5 -35,-2.8 -2,-0.5 2,-0.7 -0.972 18.4-151.2-125.4 132.3 35.2 45.6 -14.2 68 68 A I E -ce 32 99A 0 30,-1.8 32,-2.2 -2,-0.4 -35,-0.1 -0.921 27.4-144.6 -98.5 109.7 33.4 45.5 -17.5 69 69 A G > - 0 0 0 -37,-3.1 3,-2.0 -2,-0.7 183,-0.2 -0.259 24.3-103.1 -70.5 166.1 30.3 43.4 -17.0 70 70 A N T 3 S+ 0 0 2 1,-0.3 182,-0.2 33,-0.1 181,-0.1 0.583 114.8 71.6 -61.6 -20.3 28.7 41.0 -19.6 71 71 A G T 3 S+ 0 0 7 180,-2.4 2,-0.4 -39,-0.2 -36,-0.3 0.566 82.6 90.0 -73.8 -11.3 26.0 43.6 -20.3 72 72 A V S < S- 0 0 0 -3,-2.0 2,-0.6 179,-0.3 -36,-0.2 -0.754 76.8-135.0 -89.9 135.1 28.6 45.7 -22.0 73 73 A V - 0 0 0 -38,-2.0 2,-0.4 -2,-0.4 32,-0.2 -0.793 29.7-143.1 -85.2 119.5 29.2 45.3 -25.8 74 74 A L B -j 105 0C 0 30,-3.1 32,-3.6 -2,-0.6 3,-0.1 -0.718 19.3-167.8 -95.3 134.9 33.0 45.3 -26.2 75 75 A S >> - 0 0 11 -2,-0.4 4,-1.4 30,-0.2 3,-0.6 -0.857 5.4-164.7-115.1 98.0 34.9 46.8 -29.1 76 76 A P H >> S+ 0 0 11 0, 0.0 4,-2.6 0, 0.0 3,-1.2 0.912 92.4 56.7 -47.8 -46.2 38.6 45.6 -28.9 77 77 A A H 3> S+ 0 0 79 29,-0.3 4,-1.4 1,-0.3 30,-0.1 0.904 110.4 43.5 -47.7 -50.3 39.6 48.4 -31.3 78 78 A A H <> S+ 0 0 18 -3,-0.6 4,-0.9 1,-0.2 -1,-0.3 0.612 112.5 55.5 -74.0 -13.5 38.1 50.9 -28.8 79 79 A L H X S+ 0 0 8 -4,-2.8 4,-3.5 1,-0.2 3,-1.0 0.975 112.0 48.2 -49.6 -67.2 44.4 51.4 -22.8 84 84 A K H 3X S+ 0 0 123 -4,-3.5 4,-0.9 1,-0.3 -1,-0.2 0.776 111.3 53.3 -43.5 -40.0 47.3 52.7 -25.1 85 85 A E H 3X S+ 0 0 34 -4,-2.7 4,-1.5 -5,-0.2 -1,-0.3 0.898 118.0 33.7 -64.9 -44.9 46.4 56.2 -24.1 86 86 A L H <<>S+ 0 0 0 -4,-2.5 5,-2.0 -3,-1.0 -2,-0.2 0.891 112.1 57.8 -83.3 -37.8 46.5 55.6 -20.3 87 87 A E H <5S+ 0 0 88 -4,-3.5 3,-0.5 -5,-0.3 -1,-0.2 0.796 109.7 50.3 -60.5 -23.7 49.3 53.0 -20.3 88 88 A D H <5S+ 0 0 81 -4,-0.9 -1,-0.2 -5,-0.5 -2,-0.2 0.915 100.9 59.8 -75.1 -48.2 51.3 55.8 -22.0 89 89 A R T <5S- 0 0 76 -4,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.393 130.2 -97.6 -63.9 8.8 50.3 58.3 -19.3 90 90 A G T 5S+ 0 0 64 -3,-0.5 -3,-0.2 1,-0.2 -2,-0.1 0.673 80.8 134.0 85.7 19.3 52.0 55.9 -16.9 91 91 A I < - 0 0 19 -5,-2.0 2,-1.8 -8,-0.1 -1,-0.2 -0.875 56.6-131.6-106.1 133.8 49.1 53.9 -15.6 92 92 A P >> + 0 0 38 0, 0.0 3,-2.5 0, 0.0 4,-1.0 -0.264 40.3 160.3 -80.1 59.9 49.1 50.1 -15.3 93 93 A V H >> + 0 0 0 -2,-1.8 4,-1.8 1,-0.3 3,-1.4 0.866 67.7 62.1 -48.3 -54.2 45.7 49.4 -17.0 94 94 A R H 34 S+ 0 0 116 1,-0.3 -1,-0.3 -3,-0.2 -11,-0.0 0.787 110.1 44.1 -47.1 -25.0 46.4 45.7 -17.8 95 95 A E H <4 S+ 0 0 148 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.738 115.0 44.1 -98.0 -15.2 46.7 45.2 -14.0 96 96 A R H << S+ 0 0 22 -3,-1.4 -30,-2.6 -4,-1.0 2,-0.4 0.485 100.9 76.6-103.1 -9.6 43.7 47.2 -12.8 97 97 A L E < +e 66 0A 2 -4,-1.8 2,-0.3 -5,-0.2 -30,-0.2 -0.860 48.8 175.0-111.8 149.2 41.0 46.0 -15.3 98 98 A L E -e 67 0A 47 -32,-2.1 -30,-1.8 -2,-0.4 2,-0.3 -0.931 9.2-164.4-138.0 159.2 39.1 42.8 -15.6 99 99 A L E -ef 68 201A 0 101,-2.0 103,-1.3 -2,-0.3 -30,-0.2 -1.000 22.9-104.9-155.7 150.8 36.3 41.7 -17.9 100 100 A S > - 0 0 12 -32,-2.2 3,-0.9 -2,-0.3 48,-0.2 -0.401 16.8-144.1 -71.2 141.5 33.5 39.2 -18.5 101 101 A E T 3 S+ 0 0 6 101,-0.5 48,-2.9 1,-0.2 49,-0.3 0.663 98.5 68.1 -77.6 -14.3 34.0 36.4 -21.1 102 102 A A T 3 S+ 0 0 8 46,-0.2 -1,-0.2 45,-0.2 -2,-0.1 0.309 70.8 124.1 -86.8 9.5 30.3 36.8 -21.9 103 103 A C < - 0 0 0 -3,-0.9 45,-1.4 -35,-0.1 -30,-0.2 -0.520 66.1-123.3 -73.6 123.7 30.8 40.2 -23.4 104 104 A P B -K 147 0D 5 0, 0.0 -30,-3.1 0, 0.0 2,-0.4 -0.406 28.0-124.0 -63.0 146.2 29.5 40.4 -26.9 105 105 A L B -j 74 0C 3 41,-2.0 2,-0.6 -32,-0.2 41,-0.3 -0.818 12.6-150.2 -94.7 138.9 32.2 41.6 -29.4 106 106 A I + 0 0 9 -32,-3.6 -29,-0.3 -2,-0.4 2,-0.2 -0.927 26.8 174.7-103.0 116.1 31.7 44.6 -31.7 107 107 A L >> - 0 0 12 -2,-0.6 4,-1.3 25,-0.1 3,-1.2 -0.746 46.9 -84.7-118.8 172.5 33.7 44.2 -34.9 108 108 A D H 3> S+ 0 0 64 1,-0.3 4,-3.0 -2,-0.2 3,-0.2 0.823 124.3 56.0 -42.0 -50.7 34.2 46.1 -38.2 109 109 A Y H 3> S+ 0 0 0 1,-0.2 4,-4.0 2,-0.2 -1,-0.3 0.892 101.9 58.4 -55.8 -39.2 31.1 44.6 -39.9 110 110 A H H <> S+ 0 0 1 -3,-1.2 4,-1.4 1,-0.2 -1,-0.2 0.943 111.1 41.2 -54.6 -47.6 29.0 45.8 -36.9 111 111 A V H X S+ 0 0 51 -4,-1.3 4,-3.3 2,-0.2 19,-0.3 0.915 113.9 53.1 -66.8 -41.3 30.0 49.4 -37.7 112 112 A A H X S+ 0 0 16 -4,-3.0 4,-1.8 1,-0.3 5,-0.3 0.986 111.3 45.9 -55.8 -52.1 29.6 48.7 -41.4 113 113 A L H X S+ 0 0 0 -4,-4.0 4,-1.0 1,-0.2 -1,-0.3 0.711 114.5 50.1 -61.1 -27.2 26.1 47.5 -40.7 114 114 A D H X S+ 0 0 7 -4,-1.4 4,-0.6 -5,-0.3 15,-0.4 0.946 109.4 48.3 -75.5 -54.9 25.5 50.5 -38.5 115 115 A N H >X S+ 0 0 68 -4,-3.3 3,-3.8 15,-0.2 4,-1.1 0.960 111.2 48.6 -46.6 -70.0 26.7 53.1 -40.9 116 116 A A H 3X S+ 0 0 18 -4,-1.8 4,-1.6 1,-0.3 -1,-0.2 0.835 102.9 65.4 -39.0 -48.9 24.7 51.8 -43.9 117 117 A R H 3< S+ 0 0 33 -4,-1.0 4,-0.4 -5,-0.3 -1,-0.3 0.626 111.6 33.0 -54.1 -18.9 21.6 51.7 -41.6 118 118 A E H << S+ 0 0 21 -3,-3.8 -2,-0.2 -4,-0.6 -1,-0.2 0.835 115.5 48.8-102.5 -59.9 21.6 55.5 -41.2 119 119 A K H < S+ 0 0 117 -4,-1.1 3,-0.4 1,-0.1 -2,-0.2 0.651 113.8 58.2 -54.0 -14.8 22.8 57.0 -44.4 120 120 A A S >< S+ 0 0 55 -4,-1.6 2,-3.8 -5,-0.4 3,-0.7 0.888 114.9 25.2 -76.5 -90.4 20.3 54.6 -46.0 121 121 A R T 3 S+ 0 0 139 -4,-0.4 -1,-0.2 1,-0.2 5,-0.1 -0.312 135.6 39.0 -71.8 64.1 16.9 55.5 -44.6 122 122 A G T > + 0 0 11 -2,-3.8 3,-1.4 -3,-0.4 -1,-0.2 0.443 53.1 159.2 157.2 49.4 18.2 59.0 -43.9 123 123 A A T < S+ 0 0 71 -3,-0.7 2,-0.2 1,-0.3 -2,-0.1 0.973 100.8 8.4 -48.4 -70.7 20.5 60.8 -46.4 124 124 A K T 3 S+ 0 0 217 2,-0.0 -1,-0.3 -5,-0.0 2,-0.2 -0.421 137.6 47.6-106.1 53.2 19.6 64.2 -45.1 125 125 A A S < S- 0 0 68 -3,-1.4 2,-0.2 -2,-0.2 -3,-0.1 -0.597 91.9 -47.3-156.2-141.8 17.7 62.8 -42.1 126 126 A I + 0 0 133 -2,-0.2 2,-0.1 -5,-0.1 -1,-0.1 -0.579 52.5 120.9-113.0 168.9 17.9 60.3 -39.2 127 127 A G - 0 0 37 -2,-0.2 -9,-0.2 2,-0.1 -1,-0.1 -0.549 66.9 -70.6-176.9-111.4 18.7 56.5 -38.7 128 128 A T + 0 0 62 -13,-0.3 4,-0.3 -14,-0.3 6,-0.1 0.494 64.2 144.2-149.2 -27.3 21.3 54.5 -36.7 129 129 A T + 0 0 48 -14,-0.5 2,-0.5 -15,-0.4 -14,-0.2 0.417 39.5 57.1 -16.8 154.5 24.9 55.0 -38.1 130 130 A G S S+ 0 0 34 -19,-0.3 -15,-0.2 1,-0.1 -1,-0.1 -0.915 94.9 16.6 133.1-117.1 27.9 55.1 -35.8 131 131 A R S S- 0 0 108 -2,-0.5 -20,-0.2 -17,-0.1 -1,-0.1 0.798 78.4-125.2 -77.6 -38.2 29.4 52.8 -33.3 132 132 A G > + 0 0 0 -4,-0.3 4,-0.8 -21,-0.2 -25,-0.1 0.809 63.7 135.4 90.6 33.0 27.7 49.5 -34.1 133 133 A I H > S+ 0 0 6 2,-0.2 4,-1.1 3,-0.1 5,-0.1 0.939 72.1 45.6 -77.7 -48.3 26.4 48.8 -30.6 134 134 A G H >> S+ 0 0 10 1,-0.2 4,-2.7 2,-0.2 3,-0.9 0.914 110.4 50.6 -64.0 -48.5 22.9 47.7 -31.7 135 135 A P H 3> S+ 0 0 4 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.907 109.1 57.1 -57.8 -28.7 24.0 45.4 -34.5 136 136 A A H 3X S+ 0 0 2 -4,-0.8 4,-0.7 1,-0.2 -2,-0.2 0.767 110.0 41.7 -66.5 -33.5 26.3 44.0 -31.8 137 137 A Y H S+ 0 0 1 -4,-1.4 5,-2.4 2,-0.2 4,-1.3 0.816 108.0 53.0 -71.2 -41.5 23.7 39.2 -32.9 140 140 A K H <5S+ 0 0 19 -4,-0.7 -2,-0.2 3,-0.2 -1,-0.2 0.931 113.5 45.8 -59.4 -42.3 23.8 38.3 -29.2 141 141 A V H <5S+ 0 0 12 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.892 112.2 47.0 -68.3 -44.6 20.1 38.0 -29.4 142 142 A A H <5S- 0 0 16 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.710 112.4-120.2 -71.6 -15.4 20.0 35.9 -32.6 143 143 A R T <5S+ 0 0 95 -4,-1.3 -3,-0.2 -5,-0.2 -2,-0.1 0.950 86.9 102.0 75.9 47.8 22.8 33.7 -31.1 144 144 A R < + 0 0 33 -5,-2.4 -4,-0.2 2,-0.1 20,-0.1 0.567 52.1 98.5-122.0 -47.5 25.3 34.3 -33.9 145 145 A G - 0 0 8 -6,-0.8 2,-0.2 1,-0.1 -39,-0.1 0.236 68.4-117.3 -47.5 159.1 27.7 36.8 -32.3 146 146 A L - 0 0 2 -41,-0.3 -41,-2.0 3,-0.0 2,-0.3 -0.494 21.4-149.8 -95.9 164.7 31.0 36.1 -30.7 147 147 A R B >> -K 104 0D 13 -43,-0.2 3,-2.9 -2,-0.2 4,-0.7 -0.927 33.5-106.3-135.7 156.9 32.1 36.6 -27.1 148 148 A V G >4 S+ 0 0 0 -45,-1.4 3,-2.1 -2,-0.3 4,-0.3 0.920 121.1 64.6 -44.6 -41.9 35.4 37.3 -25.4 149 149 A G G >4 S+ 0 0 6 -48,-2.9 3,-1.3 1,-0.3 4,-0.3 0.767 89.1 64.6 -52.9 -29.3 35.1 33.7 -24.3 150 150 A D G X4 S+ 0 0 31 -3,-2.9 3,-1.5 -49,-0.3 7,-0.3 0.852 85.4 76.1 -66.6 -26.6 35.4 32.6 -27.9 151 151 A L G << S+ 0 0 1 -3,-2.1 -1,-0.2 -4,-0.7 -2,-0.2 0.638 75.4 76.0 -59.7 -20.3 39.0 34.0 -28.0 152 152 A F G < S+ 0 0 97 -3,-1.3 2,-0.8 -4,-0.3 -1,-0.3 0.875 96.1 48.7 -62.0 -37.9 40.4 31.1 -26.0 153 153 A D S <> S- 0 0 67 -3,-1.5 4,-2.5 -4,-0.3 -1,-0.2 -0.856 70.9-170.5-107.6 100.9 40.2 28.8 -29.1 154 154 A K H > S+ 0 0 72 -2,-0.8 4,-0.7 1,-0.2 -1,-0.1 0.603 85.7 45.5 -63.8 -16.2 41.8 30.7 -31.9 155 155 A E H > S+ 0 0 132 2,-0.2 4,-1.8 3,-0.1 -1,-0.2 0.821 109.7 49.3 -95.5 -43.0 40.6 28.2 -34.4 156 156 A T H > S+ 0 0 52 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.927 111.3 55.4 -61.8 -34.5 37.1 27.7 -33.3 157 157 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 -7,-0.3 -1,-0.2 0.897 102.5 55.3 -59.7 -46.9 37.0 31.5 -33.4 158 158 A A H X S+ 0 0 22 -4,-0.7 4,-2.2 1,-0.2 -1,-0.2 0.925 111.3 42.0 -54.6 -53.2 38.1 31.6 -37.1 159 159 A E H X S+ 0 0 105 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.923 112.6 53.6 -64.5 -43.4 35.4 29.4 -38.4 160 160 A K H X S+ 0 0 59 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.947 111.4 47.3 -54.9 -47.8 32.7 31.1 -36.2 161 161 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.893 106.6 56.5 -60.1 -45.6 33.8 34.4 -37.7 162 162 A K H X S+ 0 0 111 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.973 108.8 47.9 -55.5 -48.0 33.8 33.2 -41.3 163 163 A E H X S+ 0 0 131 -4,-2.2 4,-1.9 1,-0.2 3,-0.4 0.947 114.1 43.1 -56.5 -55.7 30.2 32.1 -41.0 164 164 A V H X S+ 0 0 11 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.881 111.7 55.9 -61.2 -38.9 28.8 35.3 -39.4 165 165 A M H X S+ 0 0 1 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.851 106.1 51.5 -62.3 -32.1 30.8 37.5 -41.8 166 166 A E H X S+ 0 0 122 -4,-1.9 4,-2.3 -3,-0.4 -2,-0.2 0.952 109.9 48.0 -69.6 -45.4 29.2 35.7 -44.7 167 167 A Y H X S+ 0 0 13 -4,-1.9 4,-1.0 1,-0.2 -2,-0.2 0.896 118.9 40.4 -58.7 -46.2 25.7 36.3 -43.4 168 168 A H H X S+ 0 0 4 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.880 110.6 56.4 -74.7 -38.4 26.4 40.0 -42.8 169 169 A N H X S+ 0 0 34 -4,-2.6 4,-3.0 -5,-0.2 5,-0.3 0.946 103.5 56.2 -58.5 -42.6 28.5 40.5 -46.0 170 170 A F H X>S+ 0 0 53 -4,-2.3 4,-1.8 1,-0.2 5,-0.9 0.901 107.9 49.4 -53.5 -43.1 25.5 39.3 -48.0 171 171 A Q H <>S+ 0 0 7 -4,-1.0 5,-2.4 3,-0.2 6,-0.3 0.917 112.3 44.6 -61.5 -55.4 23.4 42.0 -46.4 172 172 A L H <>S+ 0 0 1 -4,-2.1 6,-1.8 3,-0.2 5,-1.7 0.961 119.7 41.7 -58.3 -51.3 25.7 44.9 -47.0 173 173 A V H X5S+ 0 0 65 -4,-3.0 4,-1.2 4,-0.2 -2,-0.2 0.991 129.5 20.0 -64.0 -67.2 26.4 43.8 -50.6 174 174 A N T <5S+ 0 0 82 -4,-1.8 -3,-0.2 -5,-0.3 -2,-0.1 0.979 134.8 33.3 -72.0 -57.4 23.0 42.8 -51.9 175 175 A Y T 4 - 0 0 94 1,-0.1 4,-1.7 2,-0.0 5,-0.2 -0.604 18.0-152.9 -73.8 120.1 37.3 41.8 -45.5 183 183 A Y H > S+ 0 0 52 -2,-0.5 4,-2.4 1,-0.2 -1,-0.1 0.873 95.4 47.4 -62.1 -37.7 37.2 38.6 -43.3 184 184 A Q H > S+ 0 0 89 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.826 105.4 57.3 -74.4 -35.9 41.0 38.4 -43.0 185 185 A K H > S+ 0 0 68 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.924 114.1 41.3 -57.9 -41.9 41.4 42.1 -42.1 186 186 A V H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.943 113.5 52.3 -69.6 -48.4 39.1 41.4 -39.2 187 187 A L H X S+ 0 0 23 -4,-2.4 4,-2.2 1,-0.2 5,-0.2 0.930 111.6 46.9 -53.2 -50.5 40.7 38.1 -38.3 188 188 A D H X S+ 0 0 86 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.903 111.7 50.6 -60.4 -43.1 44.1 39.6 -38.2 189 189 A D H < S+ 0 0 88 -4,-1.8 4,-0.3 -5,-0.2 -1,-0.2 0.847 112.5 45.8 -65.7 -36.8 43.0 42.5 -36.1 190 190 A T H >X S+ 0 0 5 -4,-2.4 4,-1.0 1,-0.2 3,-0.8 0.866 114.3 47.5 -76.9 -35.4 41.3 40.3 -33.5 191 191 A M H 3< S+ 0 0 45 -4,-2.2 4,-0.4 -5,-0.2 -2,-0.2 0.793 94.6 74.5 -72.8 -30.7 44.2 37.8 -33.2 192 192 A A T 3< S+ 0 0 78 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.747 119.3 15.2 -54.4 -21.7 46.8 40.6 -32.9 193 193 A V T X> S+ 0 0 24 -3,-0.8 3,-3.0 -4,-0.3 4,-1.4 0.400 84.6 117.3-134.2 -1.2 45.4 40.9 -29.4 194 194 A A H 3X S+ 0 0 0 -4,-1.0 4,-2.5 1,-0.3 5,-0.2 0.868 82.8 51.1 -34.9 -54.6 43.3 37.9 -28.5 195 195 A D H 34 S+ 0 0 96 -4,-0.4 4,-0.5 1,-0.2 -1,-0.3 0.585 102.5 58.7 -68.4 -12.4 45.8 37.0 -25.6 196 196 A I H X4 S+ 0 0 45 -3,-3.0 3,-0.7 2,-0.1 4,-0.2 0.950 113.2 38.4 -77.3 -48.2 45.7 40.5 -24.0 197 197 A L H >X S+ 0 0 1 -4,-1.4 3,-3.0 1,-0.2 4,-0.7 0.952 109.6 58.0 -66.7 -49.3 42.0 40.3 -23.5 198 198 A T T 3< S+ 0 0 21 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.737 103.9 57.9 -57.1 -18.3 41.8 36.6 -22.6 199 199 A S T <4 S+ 0 0 64 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.459 101.7 52.1 -87.2 -7.4 44.2 37.5 -19.7 200 200 A M T <4 S+ 0 0 2 -3,-3.0 -101,-2.0 -4,-0.2 -1,-0.2 0.465 87.7 116.6-103.3 -0.6 42.0 40.1 -18.1 201 201 A V B < +f 99 0A 25 -4,-0.7 2,-0.3 -3,-0.3 -101,-0.2 -0.251 34.6 162.0 -71.4 148.0 39.0 37.8 -18.0 202 202 A V - 0 0 40 -103,-1.3 2,-1.0 -2,-0.0 -101,-0.5 -0.964 51.4 -94.9-157.4 159.5 37.4 36.6 -14.7 203 203 A D > - 0 0 29 -2,-0.3 4,-1.1 1,-0.2 5,-0.1 -0.814 45.8-171.1 -78.9 105.1 34.1 35.0 -13.6 204 204 A V H > S+ 0 0 4 -2,-1.0 4,-2.6 2,-0.2 -1,-0.2 0.837 75.6 50.4 -75.7 -34.0 32.5 38.3 -12.7 205 205 A S H > S+ 0 0 10 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.793 112.4 48.6 -75.9 -24.7 29.3 37.1 -10.9 206 206 A D H > S+ 0 0 35 2,-0.2 4,-1.8 3,-0.1 -1,-0.2 0.817 112.4 49.6 -79.8 -31.4 31.4 34.8 -8.7 207 207 A L H X S+ 0 0 20 -4,-1.1 4,-2.7 2,-0.2 -2,-0.2 0.948 109.8 48.3 -68.4 -56.1 33.7 37.6 -7.9 208 208 A L H X S+ 0 0 2 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.770 110.6 54.3 -58.2 -30.0 31.0 40.1 -7.0 209 209 A D H X S+ 0 0 27 -4,-1.0 4,-1.5 2,-0.2 -1,-0.2 0.932 107.6 48.3 -68.0 -47.8 29.5 37.4 -4.8 210 210 A Q H X S+ 0 0 98 -4,-1.8 4,-2.2 1,-0.2 3,-0.5 0.924 112.9 49.5 -55.1 -47.5 32.8 37.0 -3.0 211 211 A A H <>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 -1,-0.2 0.897 107.1 55.2 -58.7 -43.0 33.0 40.7 -2.6 212 212 A R H <5S+ 0 0 74 -4,-1.9 -1,-0.2 3,-0.2 -2,-0.2 0.753 110.7 45.1 -64.6 -27.0 29.4 40.8 -1.3 213 213 A Q H <5S+ 0 0 143 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.862 112.8 47.8 -86.7 -34.6 30.2 38.3 1.5 214 214 A R T <5S- 0 0 140 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.333 115.8-120.7 -81.4 6.1 33.4 39.9 2.6 215 215 A G T 5 + 0 0 33 -5,-0.2 -3,-0.2 1,-0.1 -4,-0.1 0.823 48.9 170.5 60.3 40.5 31.5 43.1 2.5 216 216 A D < - 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