==== 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 06-MAR-07 2P20 . COMPND 2 MOLECULE: ACETYL-COENZYME A SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR A.S.REGER,A.M.GULICK . 1276 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48063.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 893 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 100 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 161 12.6 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 . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.4 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 . 103 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 319 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 33 2.6 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 5 4 2 5 9 3 3 1 3 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 5 12 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 . 13 5 2 5 6 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 ANTIPARALLEL BRIDGES PER LADDER . 6 4 0 1 2 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 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 5 A H 0 0 227 0, 0.0 429,-0.4 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0-163.9 -23.7 16.5 8.3 2 6 A K - 0 0 79 427,-0.1 2,-0.6 1,-0.0 427,-0.2 -0.270 360.0-132.7 -83.3 156.1 -20.2 16.4 6.7 3 7 A H B -A 428 0A 35 425,-2.1 425,-1.8 -2,-0.0 -1,-0.0 -0.963 29.9-134.1-102.0 118.0 -18.5 18.6 4.1 4 8 A A - 0 0 74 -2,-0.6 422,-0.1 423,-0.2 424,-0.0 -0.319 26.9 -98.5 -61.5 152.5 -16.8 16.6 1.4 5 9 A I - 0 0 45 420,-0.1 -1,-0.1 419,-0.1 419,-0.1 -0.626 45.9-123.0 -70.8 122.1 -13.3 17.3 0.3 6 10 A P > - 0 0 41 0, 0.0 4,-2.2 0, 0.0 3,-0.3 -0.248 15.6-113.5 -69.7 164.5 -13.5 19.4 -2.9 7 11 A A H > S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.859 112.6 56.1 -66.0 -39.6 -11.9 18.3 -6.2 8 12 A N H > S+ 0 0 70 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.863 112.2 44.1 -62.2 -34.5 -9.3 21.1 -6.4 9 13 A I H >> S+ 0 0 1 -3,-0.3 4,-2.4 2,-0.2 3,-1.1 0.919 109.7 53.8 -78.1 -46.6 -8.0 20.1 -2.9 10 14 A A H 3< S+ 0 0 54 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.855 107.9 53.8 -51.3 -37.8 -8.0 16.3 -3.6 11 15 A D H 3< S+ 0 0 141 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.688 122.1 25.6 -74.0 -21.0 -5.8 17.0 -6.7 12 16 A R H << S+ 0 0 73 -3,-1.1 -2,-0.2 -4,-0.5 -1,-0.2 0.592 87.8 129.7-115.6 -13.6 -3.1 19.0 -4.9 13 17 A C < - 0 0 22 -4,-2.4 3,-0.1 1,-0.1 274,-0.1 -0.056 46.7-152.7 -62.9 142.5 -3.2 17.7 -1.3 14 18 A L S S+ 0 0 60 1,-0.3 2,-0.5 273,-0.2 -1,-0.1 0.883 88.6 35.8 -77.0 -40.1 -0.1 16.6 0.5 15 19 A I S S- 0 0 5 272,-0.3 409,-0.3 4,-0.0 -1,-0.3 -0.973 73.3-170.3-116.8 120.8 -2.0 14.2 2.8 16 20 A N > - 0 0 54 -2,-0.5 4,-2.0 -3,-0.1 409,-0.3 -0.332 44.7 -89.2 -93.7-178.3 -5.0 12.3 1.5 17 21 A P H > S+ 0 0 45 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.938 128.2 46.6 -58.8 -41.0 -7.4 10.2 3.7 18 22 A E H > S+ 0 0 127 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.873 111.4 49.6 -70.8 -40.8 -5.3 7.1 3.3 19 23 A Q H > S+ 0 0 80 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.805 108.9 54.2 -66.2 -31.4 -2.0 8.8 4.0 20 24 A Y H X S+ 0 0 6 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.943 111.3 45.2 -66.3 -47.4 -3.5 10.4 7.1 21 25 A E H X S+ 0 0 102 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.928 116.9 44.6 -59.2 -50.0 -4.5 6.9 8.3 22 26 A T H X S+ 0 0 98 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.951 117.6 42.7 -61.6 -54.5 -1.1 5.4 7.5 23 27 A K H X S+ 0 0 57 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.891 112.9 53.6 -61.4 -39.6 1.0 8.2 9.0 24 28 A Y H X S+ 0 0 45 -4,-2.7 4,-1.1 -5,-0.3 415,-0.4 0.927 109.2 48.8 -62.5 -45.0 -1.3 8.5 12.1 25 29 A K H X S+ 0 0 87 -4,-2.1 4,-2.8 -5,-0.2 3,-0.3 0.901 114.0 44.9 -58.8 -47.4 -0.9 4.8 12.8 26 30 A Q H X S+ 0 0 69 -4,-2.0 4,-3.4 2,-0.2 8,-0.3 0.918 106.9 58.1 -67.2 -44.3 2.9 4.8 12.4 27 31 A S H < S+ 0 0 2 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.801 117.1 37.4 -49.8 -31.6 3.3 8.0 14.5 28 32 A I H < S+ 0 0 39 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.847 122.0 40.1 -92.1 -40.6 1.6 6.0 17.2 29 33 A N H < S+ 0 0 128 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.801 133.2 18.3 -79.1 -32.9 3.1 2.6 16.8 30 34 A D X + 0 0 63 -4,-3.4 4,-2.5 -5,-0.2 -1,-0.2 -0.599 63.3 169.0-145.4 74.9 6.6 3.7 16.0 31 35 A P H > S+ 0 0 27 0, 0.0 4,-3.1 0, 0.0 5,-0.5 0.870 79.6 56.6 -54.6 -41.1 7.3 7.3 17.2 32 36 A D H > S+ 0 0 78 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.900 112.0 38.7 -65.8 -45.1 11.0 6.9 16.6 33 37 A T H > S+ 0 0 53 3,-0.2 4,-2.0 2,-0.2 5,-0.3 0.913 120.4 47.8 -67.0 -44.7 10.8 5.8 12.9 34 38 A F H X S+ 0 0 4 -4,-2.5 4,-2.8 -8,-0.3 -2,-0.2 0.985 121.7 31.9 -62.7 -60.5 8.0 8.3 12.3 35 39 A W H X S+ 0 0 1 -4,-3.1 4,-2.4 2,-0.2 -1,-0.2 0.765 113.4 64.2 -70.7 -25.9 9.5 11.4 13.9 36 40 A G H < S+ 0 0 14 -4,-1.5 -1,-0.2 -5,-0.5 -2,-0.2 0.911 113.1 34.5 -58.1 -45.8 13.1 10.2 13.0 37 41 A E H >< S+ 0 0 128 -4,-2.0 3,-1.6 -3,-0.2 -2,-0.2 0.912 118.6 50.8 -74.3 -46.6 12.1 10.6 9.3 38 42 A Q H >< S+ 0 0 22 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.807 94.9 73.0 -64.2 -29.8 9.8 13.6 9.8 39 43 A G G >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.3 -1,-0.3 0.670 79.8 77.5 -53.0 -19.2 12.6 15.4 11.8 40 44 A K G < + 0 0 144 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.456 64.0 88.7 -78.8 -2.3 14.3 15.9 8.4 41 45 A I G < S+ 0 0 24 -3,-1.9 -1,-0.3 -4,-0.1 2,-0.2 0.769 92.0 58.3 -57.3 -25.6 12.0 18.8 7.5 42 46 A L S < S- 0 0 5 -3,-1.3 2,-0.4 -4,-0.2 31,-0.0 -0.678 91.5-116.0-101.7 158.0 14.8 20.7 9.3 43 47 A D - 0 0 89 -2,-0.2 2,-0.4 29,-0.2 29,-0.4 -0.816 30.9-157.7 -86.1 134.0 18.5 21.0 8.7 44 48 A W - 0 0 39 -2,-0.4 27,-0.2 1,-0.2 204,-0.0 -0.934 15.7-155.2-115.9 136.3 20.6 19.6 11.6 45 49 A I S S+ 0 0 91 25,-1.8 26,-0.2 -2,-0.4 -1,-0.2 0.957 96.3 13.6 -74.6 -56.0 24.2 20.6 12.2 46 50 A T B S-B 70 0B 66 24,-0.7 24,-2.3 0, 0.0 -1,-0.4 -0.996 100.1-117.6-114.5 125.8 25.0 17.4 14.0 47 51 A P - 0 0 87 0, 0.0 2,-0.1 0, 0.0 24,-0.1 -0.226 22.5-121.0 -57.8 140.1 22.2 14.7 13.3 48 52 A Y - 0 0 19 1,-0.1 3,-0.1 -12,-0.1 19,-0.1 -0.397 23.6-177.7 -72.0 158.0 20.2 13.2 16.2 49 53 A Q S S+ 0 0 163 1,-0.2 2,-0.2 -2,-0.1 -1,-0.1 0.563 71.2 63.3-121.3 -45.2 20.2 9.5 16.9 50 54 A K + 0 0 112 1,-0.2 18,-0.2 15,-0.0 -1,-0.2 -0.536 59.2 172.7 -73.4 146.2 17.8 9.4 19.7 51 55 A V + 0 0 11 1,-0.3 15,-1.9 -2,-0.2 2,-0.5 0.579 59.0 27.3-116.7 -79.6 14.2 10.6 18.8 52 56 A K E +D 65 0C 48 13,-0.2 -1,-0.3 14,-0.1 13,-0.2 -0.756 54.6 156.8 -96.8 125.8 11.6 10.1 21.6 53 57 A N E +D 64 0C 79 11,-2.4 11,-0.5 -2,-0.5 2,-0.3 -0.580 28.5 137.1-146.1 78.7 12.6 10.1 25.3 54 58 A T E +D 63 0C 27 9,-0.2 2,-0.3 -2,-0.1 9,-0.2 -0.907 27.1 179.6-136.3 152.5 9.7 11.0 27.4 55 59 A S E -D 62 0C 43 7,-2.0 7,-2.3 -2,-0.3 409,-0.1 -0.979 17.7-172.1-151.8 137.6 7.8 10.2 30.6 56 60 A F E +D 61 0C 7 -2,-0.3 434,-0.8 5,-0.2 5,-0.3 0.140 47.0 139.1-107.9 13.6 4.7 11.6 32.3 57 61 A A E > -D 60 0C 28 3,-0.6 3,-2.8 433,-0.1 -2,-0.1 -0.312 67.8 -87.7 -64.7 138.2 5.3 9.4 35.4 58 62 A P T 3 S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 428,-0.1 -0.220 115.8 4.5 -42.2 122.8 4.8 10.9 39.0 59 63 A G T 3 S+ 0 0 55 -3,-0.1 -2,-0.1 419,-0.1 422,-0.0 0.322 125.7 72.3 77.3 -7.1 8.1 12.6 40.0 60 64 A N E < +D 57 0C 110 -3,-2.8 2,-0.7 421,-0.0 -3,-0.6 -0.227 51.5 154.3-135.5 46.9 9.6 11.8 36.6 61 65 A V E +D 56 0C 7 -5,-0.3 2,-0.3 416,-0.1 -5,-0.2 -0.683 20.5 158.8 -69.5 112.2 8.0 14.1 34.1 62 66 A S E -D 55 0C 50 -7,-2.3 -7,-2.0 -2,-0.7 2,-0.5 -0.933 21.0-171.9-147.5 117.7 10.7 14.4 31.5 63 67 A I E +D 54 0C 9 -2,-0.3 2,-0.3 408,-0.3 -9,-0.2 -0.954 15.8 156.8-119.1 119.2 10.2 15.4 27.9 64 68 A K E +D 53 0C 81 -2,-0.5 -11,-2.4 -11,-0.5 2,-0.4 -0.985 11.4 178.0-146.7 132.6 13.0 15.1 25.3 65 69 A W E S-D 52 0C 2 -2,-0.3 211,-0.4 -13,-0.2 -13,-0.2 -0.991 74.1 -5.2-135.5 136.6 13.0 14.8 21.6 66 70 A Y S > S+ 0 0 0 -15,-1.9 3,-2.0 -2,-0.4 185,-0.4 0.782 81.5 165.7 55.1 33.4 16.0 14.6 19.2 67 71 A E T 3 + 0 0 47 -16,-0.4 185,-0.3 1,-0.3 184,-0.2 0.730 62.6 49.9 -62.4 -32.1 18.1 15.2 22.2 68 72 A D T 3 S+ 0 0 47 -18,-0.2 -1,-0.3 182,-0.1 2,-0.2 0.313 97.9 92.9 -90.8 11.3 21.6 14.3 20.9 69 73 A G < - 0 0 0 -3,-2.0 182,-2.5 -19,-0.1 2,-0.3 -0.659 59.9-153.3-102.3 157.1 21.1 16.5 17.9 70 74 A T E +BC 46 250B 15 -24,-2.3 -25,-1.8 180,-0.2 -24,-0.7 -0.938 23.0 147.1-130.2 153.4 22.1 20.2 17.3 71 75 A L E - C 0 249B 0 178,-2.5 178,-2.6 -2,-0.3 2,-0.4 -0.962 39.1-116.8-166.5 173.7 20.6 22.9 15.1 72 76 A N > - 0 0 1 -29,-0.4 4,-1.8 -2,-0.3 -29,-0.2 -0.983 9.8-156.1-129.7 122.5 19.9 26.6 14.7 73 77 A L H > S+ 0 0 1 -2,-0.4 4,-1.4 76,-0.4 5,-0.2 0.923 97.6 51.9 -58.2 -45.8 16.3 27.9 14.4 74 78 A A H >>S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 5,-0.7 0.882 107.1 52.1 -64.4 -36.9 17.4 31.0 12.6 75 79 A A H 4>S+ 0 0 20 1,-0.2 5,-2.6 3,-0.2 6,-0.3 0.886 111.3 48.4 -62.1 -38.5 19.4 29.0 10.0 76 80 A N H <5S+ 0 0 2 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.747 117.3 41.0 -71.2 -25.4 16.3 26.9 9.3 77 81 A C H <5S+ 0 0 0 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.565 138.3 0.7 -98.8 -13.3 14.0 29.9 9.0 78 82 A L T >X5S+ 0 0 0 -4,-1.3 3,-1.4 -5,-0.2 4,-0.7 0.544 119.7 52.8-137.6 -69.1 16.4 32.1 7.0 79 83 A D H >> S+ 0 0 22 -3,-1.4 4,-2.5 -6,-0.3 -1,-0.3 0.646 91.1 81.5 -88.0 -16.1 16.4 29.4 2.1 82 86 A L H < S+ 0 0 52 -4,-2.5 3,-2.0 1,-0.1 21,-0.5 0.148 70.9 122.5-129.0 20.1 15.0 31.7 -2.5 86 90 A G T 3< S+ 0 0 2 -4,-1.8 21,-2.7 1,-0.3 22,-0.4 0.772 83.1 49.4 -54.5 -30.2 16.8 34.7 -1.1 87 91 A D T 3 S+ 0 0 139 -5,-0.2 -1,-0.3 19,-0.2 2,-0.2 0.487 87.4 103.8 -90.8 -9.1 14.7 36.9 -3.4 88 92 A R S < S- 0 0 67 -3,-2.0 18,-2.3 -7,-0.2 2,-0.3 -0.501 85.4-102.7 -68.1 141.3 11.4 35.3 -2.3 89 93 A T E -E 105 0D 31 16,-0.3 16,-0.3 -2,-0.2 3,-0.2 -0.566 35.5-177.9 -69.3 126.1 9.3 37.4 0.1 90 94 A A E S+ 0 0 0 14,-2.6 233,-2.5 -2,-0.3 2,-0.4 0.847 72.7 21.1 -85.9 -48.5 9.6 36.2 3.6 91 95 A I E -Ef 104 323D 1 13,-2.1 13,-3.0 231,-0.2 2,-0.6 -0.989 58.7-160.8-130.2 125.4 7.3 38.7 5.2 92 96 A I E -Ef 103 324D 4 231,-2.3 233,-3.3 -2,-0.4 2,-0.5 -0.938 20.0-159.2 -93.4 120.0 4.6 40.9 3.6 93 97 A W E -Ef 102 325D 18 9,-2.7 9,-2.1 -2,-0.6 2,-0.5 -0.923 7.7-169.8-104.9 124.5 3.9 43.7 6.1 94 98 A E E -Ef 101 326D 0 231,-2.4 233,-3.2 -2,-0.5 234,-0.4 -0.965 18.1-138.1-113.5 119.4 0.6 45.5 5.8 95 99 A G - 0 0 0 5,-3.0 233,-0.1 -2,-0.5 5,-0.1 -0.338 24.2-113.3 -75.5 159.1 0.3 48.7 7.8 96 100 A D S S+ 0 0 4 90,-0.2 2,-0.6 1,-0.1 -1,-0.1 0.926 120.4 58.1 -50.4 -45.4 -2.7 49.9 9.8 97 101 A D S > S- 0 0 82 1,-0.1 3,-2.2 231,-0.0 -2,-0.4 -0.805 89.4-146.9 -82.2 116.5 -2.7 52.5 7.1 98 102 A T T 3 S+ 0 0 70 -2,-0.6 -3,-0.2 1,-0.3 -1,-0.1 0.749 94.2 71.3 -63.6 -22.1 -2.9 50.6 3.8 99 103 A S T 3 S+ 0 0 94 1,-0.1 2,-0.6 -5,-0.1 -1,-0.3 0.656 91.4 72.9 -62.5 -16.0 -0.7 53.2 2.1 100 104 A Q < + 0 0 79 -3,-2.2 -5,-3.0 -5,-0.1 2,-0.3 -0.914 63.7 136.0-106.8 117.3 2.1 51.7 4.2 101 105 A S E -E 94 0D 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.987 28.3-160.0-153.8 158.7 3.4 48.2 3.2 102 106 A K E -E 93 0D 96 -9,-2.1 -9,-2.7 -2,-0.3 2,-0.6 -0.995 13.4-152.8-138.7 147.7 6.7 46.2 2.8 103 107 A H E -E 92 0D 101 -2,-0.3 2,-0.7 -11,-0.2 -11,-0.2 -0.976 21.8-167.5-115.4 111.5 7.8 43.1 1.0 104 108 A I E -E 91 0D 20 -13,-3.0 -14,-2.6 -2,-0.6 -13,-2.1 -0.896 9.7-146.7-105.8 109.3 10.8 41.8 3.0 105 109 A S E > -E 89 0D 12 -2,-0.7 4,-3.0 -16,-0.3 -16,-0.3 -0.154 26.9-107.9 -67.1 164.7 12.8 39.1 1.1 106 110 A Y H > S+ 0 0 0 -18,-2.3 4,-2.7 -21,-0.5 -19,-0.2 0.891 123.3 49.8 -58.6 -40.6 14.5 36.2 2.9 107 111 A R H > S+ 0 0 117 -21,-2.7 4,-2.3 -19,-0.2 -1,-0.2 0.929 111.8 47.5 -64.3 -49.2 17.9 37.9 2.1 108 112 A E H > S+ 0 0 104 -22,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.926 114.8 45.7 -55.3 -48.9 16.7 41.2 3.5 109 113 A L H X S+ 0 0 2 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.929 111.5 52.4 -66.0 -44.0 15.3 39.6 6.6 110 114 A H H X S+ 0 0 32 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.917 106.8 53.3 -53.2 -48.3 18.5 37.5 7.1 111 115 A R H X S+ 0 0 134 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.935 112.6 42.7 -57.0 -49.9 20.7 40.5 6.9 112 116 A D H X S+ 0 0 53 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.834 111.5 54.8 -68.5 -31.9 18.8 42.4 9.6 113 117 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.930 110.6 46.7 -65.3 -43.8 18.6 39.3 11.8 114 118 A C H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.909 112.6 49.3 -61.7 -45.2 22.4 39.0 11.6 115 119 A R H X S+ 0 0 26 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.925 114.3 45.4 -60.6 -44.4 22.9 42.7 12.3 116 120 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.825 108.5 55.9 -71.4 -34.0 20.6 42.5 15.3 117 121 A A H X S+ 0 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44.3 28.7 163 167 A S > - 0 0 5 420,-3.2 4,-2.6 -2,-0.2 5,-0.2 -0.277 27.2-104.8 -71.4 159.1 -0.4 47.0 31.4 164 168 A P H > S+ 0 0 27 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.875 124.7 54.1 -50.2 -40.7 2.9 48.3 32.9 165 169 A E H > S+ 0 0 84 416,-0.7 4,-2.0 2,-0.2 417,-0.1 0.904 109.0 46.9 -59.3 -44.1 2.1 46.3 36.1 166 170 A A H > S+ 0 0 9 415,-0.3 4,-1.9 417,-0.2 -1,-0.2 0.885 111.7 51.3 -67.4 -41.1 1.7 43.1 33.9 167 171 A V H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.943 108.1 52.0 -57.0 -50.0 5.0 43.9 32.1 168 172 A A H X S+ 0 0 1 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.940 107.8 53.2 -52.3 -50.5 6.8 44.3 35.4 169 173 A G H X S+ 0 0 38 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.873 110.7 44.8 -52.6 -48.1 5.5 40.9 36.6 170 174 A R H X S+ 0 0 19 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.884 114.4 49.3 -66.0 -39.1 6.8 39.1 33.5 171 175 A I H X>S+ 0 0 0 -4,-2.5 5,-1.4 2,-0.2 4,-1.2 0.875 112.7 48.5 -67.2 -40.2 10.2 40.9 33.6 172 176 A I H ><5S+ 0 0 61 -4,-2.9 3,-0.5 -5,-0.2 -2,-0.2 0.954 111.5 46.6 -65.7 -55.3 10.6 40.1 37.3 173 177 A D H 3<5S+ 0 0 70 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.832 121.3 39.6 -54.8 -35.1 9.8 36.4 37.1 174 178 A S H 3<5S- 0 0 2 -4,-1.5 -44,-0.2 -5,-0.2 -1,-0.2 0.583 96.7-133.2 -95.8 -12.4 12.1 36.0 34.1 175 179 A S T <<5 - 0 0 63 -4,-1.2 -45,-0.4 -3,-0.5 -3,-0.2 0.915 31.9-162.7 56.8 44.3 15.0 38.2 35.1 176 180 A S < - 0 0 0 -5,-1.4 -45,-0.2 -6,-0.2 -1,-0.2 -0.403 14.7-160.1 -63.8 132.2 14.9 39.7 31.6 177 181 A R S S+ 0 0 89 -47,-2.2 34,-3.1 33,-0.2 35,-1.0 0.650 72.6 23.9 -87.4 -20.9 18.2 41.5 31.0 178 182 A L E -ln 131 212E 2 -48,-0.6 -46,-2.8 32,-0.2 2,-0.4 -0.986 62.0-148.9-148.1 145.0 16.8 43.7 28.1 179 183 A V E -ln 132 213E 0 33,-1.8 35,-2.8 -2,-0.3 2,-0.5 -0.989 11.0-161.5-116.5 131.4 13.5 45.1 27.0 180 184 A I E +ln 133 214E 0 -48,-2.9 -46,-3.4 -2,-0.4 2,-0.2 -0.965 31.6 138.3-111.7 126.2 12.9 45.6 23.2 181 185 A T E -ln 134 215E 0 33,-3.0 35,-2.9 -2,-0.5 2,-0.3 -0.766 42.9-113.7-149.1-173.5 10.0 47.9 22.5 182 186 A A E - n 0 216E 0 -48,-0.6 13,-1.1 33,-0.3 35,-0.2 -0.911 29.0-114.2-130.0 161.1 8.8 50.8 20.3 183 187 A D S S- 0 0 1 33,-2.6 12,-1.0 -2,-0.3 13,-0.6 0.965 96.6 -16.3 -56.5 -52.9 7.9 54.4 21.0 184 188 A E - 0 0 31 32,-0.3 2,-0.3 9,-0.2 -1,-0.3 -0.985 61.9-130.5-146.3 152.2 4.2 53.7 20.1 185 189 A G E -R 192 0F 2 7,-1.9 7,-2.2 -2,-0.3 2,-0.5 -0.771 22.0-136.0 -93.5 152.8 2.2 51.1 18.3 186 190 A V E +R 191 0F 30 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.955 33.0 161.1-109.9 121.7 -0.3 52.1 15.6 187 191 A R E > -R 190 0F 142 3,-3.1 3,-1.0 -2,-0.5 141,-0.1 -0.940 65.3 -14.1-147.9 121.1 -3.7 50.4 15.7 188 192 A A T 3 S- 0 0 10 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.875 126.8 -51.1 55.4 46.0 -7.0 51.5 14.2 189 193 A G T 3 S+ 0 0 34 1,-0.2 2,-0.3 143,-0.1 -1,-0.2 0.517 121.6 100.5 76.2 7.9 -5.8 55.0 13.5 190 194 A R E < -R 187 0F 106 -3,-1.0 -3,-3.1 784,-0.0 -1,-0.2 -0.910 69.9-116.7-126.5 149.7 -4.7 55.4 17.1 191 195 A S E -R 186 0F 62 -2,-0.3 -5,-0.2 -5,-0.2 -7,-0.0 -0.521 14.6-153.1 -79.6 149.1 -1.4 55.3 19.1 192 196 A I E -R 185 0F 57 -7,-2.2 2,-2.1 -2,-0.2 -7,-1.9 -0.997 21.2-130.4-121.2 123.9 -0.6 52.8 21.8 193 197 A P > + 0 0 59 0, 0.0 4,-1.7 0, 0.0 -9,-0.2 -0.392 45.1 154.3 -82.6 74.0 2.0 54.1 24.4 194 198 A L H > S+ 0 0 2 -2,-2.1 4,-1.8 2,-0.2 -11,-0.2 0.951 70.1 41.3 -63.1 -59.5 4.5 51.2 24.5 195 199 A K H > S+ 0 0 0 -13,-1.1 4,-2.6 -12,-1.0 -1,-0.2 0.897 114.3 53.8 -59.9 -44.7 7.8 52.8 25.6 196 200 A K H > S+ 0 0 107 -13,-0.6 4,-1.9 1,-0.2 -1,-0.2 0.886 108.3 50.4 -52.3 -43.7 5.9 55.0 28.2 197 201 A N H X S+ 0 0 30 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.836 108.7 52.6 -63.1 -37.0 4.4 51.7 29.6 198 202 A V H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.921 106.3 52.8 -66.4 -45.5 7.9 50.3 29.7 199 203 A D H X S+ 0 0 10 -4,-2.6 4,-0.6 2,-0.2 -2,-0.2 0.923 110.9 47.2 -51.7 -50.7 9.2 53.3 31.7 200 204 A D H >< S+ 0 0 63 -4,-1.9 3,-0.9 1,-0.2 4,-0.2 0.906 111.3 51.1 -60.2 -44.3 6.4 52.8 34.3 201 205 A A H >< S+ 0 0 2 -4,-2.1 3,-1.6 1,-0.2 -1,-0.2 0.881 106.4 54.7 -57.5 -43.4 7.1 49.1 34.5 202 206 A L H 3< S+ 0 0 27 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.572 94.1 68.4 -76.1 -9.5 10.8 49.7 35.1 203 207 A K T << S+ 0 0 147 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.537 71.5 114.0 -80.2 -9.2 10.0 52.0 38.1 204 208 A N S X S- 0 0 29 -3,-1.6 3,-2.4 -4,-0.2 -3,-0.0 -0.536 70.2-140.2 -64.4 119.3 8.8 48.9 39.9 205 209 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.726 98.7 61.8 -59.8 -22.7 11.3 48.6 42.8 206 210 A N T 3 S+ 0 0 114 2,-0.0 2,-0.7 0, 0.0 -2,-0.1 0.493 78.9 96.8 -83.4 -5.9 11.3 44.8 42.3 207 211 A V < + 0 0 22 -3,-2.4 -35,-0.1 -6,-0.2 -38,-0.0 -0.794 39.9 145.4 -83.9 115.2 12.7 45.1 38.7 208 212 A T + 0 0 125 -2,-0.7 -1,-0.2 -36,-0.1 -36,-0.0 0.449 52.7 65.0-128.5 -8.1 16.4 44.6 39.2 209 213 A S + 0 0 4 -33,-0.1 2,-0.4 -38,-0.1 -2,-0.1 0.563 68.6 101.0-105.0 -14.9 17.6 42.7 36.0 210 214 A V + 0 0 27 1,-0.2 -32,-0.2 -8,-0.1 -33,-0.2 -0.643 34.0 169.5 -84.4 128.3 17.0 45.1 33.1 211 215 A E + 0 0 98 -34,-3.1 2,-0.3 -2,-0.4 -33,-0.2 0.775 63.8 16.1-104.7 -35.6 20.2 46.9 31.9 212 216 A H E -n 178 0E 47 -35,-1.0 -33,-1.8 2,-0.0 2,-0.5 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4.6-167.0-120.1 117.5 -18.6 38.8 35.5 557 561 A A E -Ab 543 592J 0 34,-2.8 36,-3.5 -2,-0.5 2,-0.5 -0.907 13.2-157.9-115.0 118.2 -17.3 40.0 38.9 558 562 A Y E -Ab 542 593J 0 -16,-3.4 -16,-2.6 -2,-0.6 2,-0.4 -0.818 24.7-167.0 -85.3 128.8 -19.1 39.7 42.3 559 563 A V E -Ab 541 594J 0 34,-2.6 36,-2.5 -2,-0.5 2,-0.6 -0.972 19.1-163.4-132.3 123.8 -17.5 42.3 44.5 560 564 A T E -A 540 0J 14 -20,-3.4 -21,-3.1 -2,-0.4 -20,-2.0 -0.919 20.3-145.6-103.1 120.7 -17.8 42.8 48.3 561 565 A L E -A 538 0J 17 -2,-0.6 -23,-0.3 -23,-0.3 3,-0.1 -0.497 29.1 -90.4 -80.4 155.3 -16.6 46.3 49.4 562 566 A N > - 0 0 60 -25,-2.8 3,-2.1 -2,-0.2 -1,-0.1 -0.263 61.2 -77.7 -56.4 151.1 -14.9 46.9 52.7 563 567 A H T 3 S+ 0 0 202 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 -0.354 122.4 27.0 -55.0 123.7 -17.1 47.6 55.7 564 568 A G T 3 S+ 0 0 65 1,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.312 93.9 117.0 104.9 -5.5 -18.3 51.2 55.4 565 569 A E < - 0 0 86 -3,-2.1 -1,-0.4 -28,-0.1 -4,-0.1 -0.759 44.6-161.7 -98.9 142.0 -18.0 51.6 51.6 566 570 A E - 0 0 159 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58 -4,-0.9 -1,-0.2 -3,-0.4 -2,-0.2 0.791 122.0-101.9 -78.5 -32.1 -38.8 45.5 28.7 1259 621 B G T <<5 0 0 53 -4,-1.1 -3,-0.2 -3,-0.7 -2,-0.1 0.364 360.0 360.0 130.0 -3.5 -38.6 42.2 30.6 1260 622 B D < 0 0 123 -5,-1.2 -1,-0.4 0, 0.0 -2,-0.1 -0.622 360.0 360.0 -89.8 360.0 -41.8 41.7 32.5 1261 ! 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 1262 631 B T 0 0 97 0, 0.0 -18,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -34.8 -59.3 42.8 22.5 1263 632 B L - 0 0 30 1,-0.1 -20,-0.2 -20,-0.1 4,-0.1 -0.524 360.0-151.1 -69.2 122.0 -56.6 40.3 21.4 1264 633 B A S S+ 0 0 53 -22,-2.8 -1,-0.1 -2,-0.4 -21,-0.1 0.883 94.7 18.1 -57.1 -42.2 -57.6 38.4 18.3 1265 634 B D > - 0 0 96 -23,-0.4 3,-1.6 1,-0.1 -1,-0.3 -0.870 68.5-172.1-135.8 98.4 -55.4 35.4 19.5 1266 635 B P T > S+ 0 0 89 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.635 78.0 76.1 -70.9 -13.9 -54.5 35.6 23.3 1267 636 B G T 3> S+ 0 0 39 1,-0.2 4,-1.1 2,-0.2 3,-0.1 0.518 75.3 79.4 -72.2 -7.5 -52.1 32.7 23.0 1268 637 B V H <> S+ 0 0 9 -3,-1.6 4,-3.2 1,-0.2 -1,-0.2 0.855 81.2 66.2 -66.0 -32.7 -49.6 35.0 21.3 1269 638 B V H <> S+ 0 0 42 -3,-0.9 4,-2.4 1,-0.2 -1,-0.2 0.900 99.9 48.4 -59.8 -44.4 -48.5 36.4 24.7 1270 639 B E H > S+ 0 0 136 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.915 114.1 46.3 -62.5 -46.8 -47.1 33.1 25.9 1271 640 B K H X S+ 0 0 111 -4,-1.1 4,-2.9 2,-0.2 5,-0.3 0.940 110.5 53.2 -58.8 -50.1 -45.1 32.6 22.7 1272 641 B L H X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.906 110.7 48.2 -52.7 -44.0 -43.9 36.2 22.8 1273 642 B L H X S+ 0 0 76 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.912 112.3 47.5 -63.3 -46.1 -42.6 35.6 26.4 1274 643 B E H X S+ 0 0 117 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.931 114.1 46.7 -60.7 -48.1 -40.8 32.4 25.5 1275 644 B E H X S+ 0 0 57 -4,-2.9 4,-1.6 1,-0.2 3,-0.2 0.917 112.6 51.1 -60.3 -45.0 -39.1 33.9 22.5 1276 645 B K H < S+ 0 0 57 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.880 107.6 50.5 -60.8 -45.0 -38.1 37.0 24.5 1277 646 B Q H < S+ 0 0 86 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.802 111.9 50.7 -65.9 -28.1 -36.5 35.1 27.3 1278 647 B A H < 0 0 90 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.801 360.0 360.0 -76.6 -31.8 -34.6 33.1 24.6 1279 648 B I < 0 0 97 -4,-1.6 -3,-0.1 -5,-0.1 -2,-0.1 0.857 360.0 360.0 -90.6 360.0 -33.3 36.3 22.8