==== 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 07-MAR-07 2P2M . COMPND 2 MOLECULE: ACETYL-COENZYME A SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR A.S.REGER,A.M.GULICK . 1271 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47586.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 891 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 171 13.5 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 . 101 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 320 25.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 2.4 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 3 4 3 2 5 7 6 2 0 4 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 6 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 . 16 5 2 5 4 5 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 . 4 4 0 2 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 0 135 0, 0.0 429,-0.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 145.4 -23.6 16.8 8.2 2 6 A K - 0 0 95 427,-0.1 2,-0.6 425,-0.0 427,-0.2 -0.736 360.0-136.9 -98.8 141.1 -20.2 16.5 6.6 3 7 A H B -A 428 0A 38 425,-2.7 425,-1.6 -2,-0.3 2,-0.1 -0.879 29.7-133.3 -87.5 122.2 -18.5 18.8 4.0 4 8 A A - 0 0 71 -2,-0.6 422,-0.1 423,-0.2 424,-0.0 -0.341 26.3 -96.0 -69.7 156.3 -16.8 16.6 1.4 5 9 A I - 0 0 44 419,-0.1 -1,-0.1 420,-0.1 419,-0.1 -0.639 46.4-123.3 -73.6 123.9 -13.3 17.3 0.2 6 10 A P >> - 0 0 42 0, 0.0 4,-2.5 0, 0.0 3,-0.6 -0.363 15.3-114.9 -74.0 153.4 -13.5 19.3 -3.0 7 11 A A H 3> S+ 0 0 72 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.824 112.4 55.9 -55.9 -41.6 -11.8 18.2 -6.3 8 12 A N H 34 S+ 0 0 74 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.875 112.4 42.7 -61.4 -38.5 -9.3 21.0 -6.4 9 13 A I H X> S+ 0 0 0 -3,-0.6 4,-2.8 2,-0.2 3,-1.2 0.916 111.3 54.5 -74.0 -44.7 -7.9 20.1 -3.0 10 14 A A H 3< S+ 0 0 53 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.863 106.4 55.1 -50.0 -38.4 -8.0 16.4 -3.7 11 15 A D T 3< S+ 0 0 144 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.674 123.1 21.7 -73.3 -19.9 -5.9 17.1 -6.8 12 16 A R T <4 S+ 0 0 76 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 0.582 85.3 131.0-122.6 -17.4 -3.1 18.9 -4.9 13 17 A C < - 0 0 22 -4,-2.8 3,-0.1 1,-0.1 274,-0.1 -0.085 47.0-150.1 -57.2 136.7 -3.3 17.8 -1.3 14 18 A L S S+ 0 0 57 1,-0.2 2,-0.5 273,-0.2 -1,-0.1 0.808 89.9 38.6 -71.3 -33.2 -0.1 16.6 0.4 15 19 A I S S- 0 0 5 272,-0.2 409,-0.3 4,-0.0 -1,-0.2 -0.975 71.9-172.1-124.7 118.1 -2.0 14.3 2.7 16 20 A N > - 0 0 52 -2,-0.5 4,-2.3 -3,-0.1 409,-0.3 -0.396 45.6 -90.6 -93.3 175.7 -5.0 12.3 1.4 17 21 A P H > S+ 0 0 49 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.886 127.4 47.7 -56.9 -39.1 -7.4 10.2 3.6 18 22 A E H > S+ 0 0 123 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.897 111.6 49.5 -67.0 -44.5 -5.3 7.0 3.2 19 23 A Q H > S+ 0 0 78 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.853 108.2 53.7 -65.5 -36.3 -2.0 8.8 4.0 20 24 A Y H X S+ 0 0 6 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.930 111.6 45.7 -61.6 -45.3 -3.5 10.4 7.1 21 25 A E H X S+ 0 0 103 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.923 115.9 45.4 -64.6 -47.2 -4.5 7.0 8.4 22 26 A T H X S+ 0 0 99 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.948 117.7 42.5 -59.4 -54.4 -1.1 5.4 7.5 23 27 A K H X S+ 0 0 58 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.896 113.3 52.1 -64.5 -42.5 1.0 8.2 9.0 24 28 A Y H X S+ 0 0 47 -4,-2.7 4,-1.4 -5,-0.3 415,-0.4 0.933 110.0 50.0 -57.4 -46.7 -1.2 8.5 12.1 25 29 A K H X S+ 0 0 43 -4,-2.2 4,-2.6 -5,-0.2 3,-0.2 0.906 112.7 45.5 -59.6 -45.9 -0.9 4.8 12.8 26 30 A Q H X S+ 0 0 69 -4,-2.2 4,-3.4 1,-0.2 8,-0.3 0.921 107.5 58.3 -62.9 -44.0 2.9 4.9 12.4 27 31 A S H < S+ 0 0 4 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.816 116.4 35.0 -55.9 -33.0 3.2 8.0 14.6 28 32 A I H < S+ 0 0 39 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.887 123.7 41.2 -87.2 -45.0 1.5 6.1 17.4 29 33 A N H < S+ 0 0 137 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.745 134.9 14.8 -77.5 -28.2 2.9 2.6 16.9 30 34 A D X + 0 0 62 -4,-3.4 4,-2.7 -5,-0.2 -1,-0.2 -0.456 64.2 166.4-149.1 70.0 6.5 3.7 16.1 31 35 A P H > S+ 0 0 29 0, 0.0 4,-2.8 0, 0.0 5,-0.4 0.811 77.6 58.7 -58.5 -32.8 7.2 7.3 17.1 32 36 A D H > S+ 0 0 76 2,-0.2 4,-1.6 3,-0.2 5,-0.1 0.939 111.9 37.2 -65.7 -51.3 11.0 6.9 16.7 33 37 A T H > S+ 0 0 54 -3,-0.2 4,-2.1 3,-0.2 5,-0.3 0.941 121.4 47.9 -60.7 -49.8 10.8 5.8 13.0 34 38 A F H X S+ 0 0 4 -4,-2.7 4,-2.7 -8,-0.3 3,-0.2 0.972 121.2 32.7 -57.3 -61.9 8.0 8.3 12.3 35 39 A W H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.728 113.2 64.2 -70.0 -23.5 9.5 11.4 14.0 36 40 A G H < S+ 0 0 15 -4,-1.6 4,-0.2 -5,-0.4 -1,-0.2 0.918 112.5 34.6 -60.4 -44.8 13.0 10.2 13.0 37 41 A E H >< S+ 0 0 127 -4,-2.1 3,-1.7 -3,-0.2 -2,-0.2 0.933 118.0 52.0 -75.7 -46.1 12.1 10.6 9.3 38 42 A Q H >< S+ 0 0 22 -4,-2.7 3,-1.9 -5,-0.3 -2,-0.2 0.813 95.1 70.6 -62.0 -31.8 9.9 13.7 9.8 39 43 A G G >< S+ 0 0 0 -4,-2.0 3,-1.6 1,-0.3 -1,-0.3 0.676 79.8 78.9 -57.7 -18.3 12.6 15.5 11.8 40 44 A K G < + 0 0 144 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.442 64.7 89.4 -74.3 1.2 14.5 15.8 8.5 41 45 A I G < S+ 0 0 22 -3,-1.9 2,-0.3 2,-0.1 -1,-0.3 0.768 90.6 56.6 -63.4 -23.4 12.1 18.7 7.6 42 46 A L S < S- 0 0 5 -3,-1.6 2,-0.4 -4,-0.1 31,-0.1 -0.751 92.0-115.5-105.3 154.9 14.9 20.7 9.3 43 47 A D - 0 0 89 -2,-0.3 29,-0.4 29,-0.2 2,-0.4 -0.768 32.2-157.1 -83.0 134.1 18.6 21.0 8.7 44 48 A W - 0 0 40 -2,-0.4 27,-0.3 1,-0.2 204,-0.0 -0.928 17.2-155.7-115.2 137.2 20.6 19.7 11.5 45 49 A I S S+ 0 0 93 25,-1.9 26,-0.2 -2,-0.4 -1,-0.2 0.959 96.8 16.5 -75.5 -56.0 24.3 20.6 12.3 46 50 A T B S-B 70 0B 64 24,-0.6 24,-2.5 0, 0.0 -1,-0.4 -0.990 99.6-120.4-110.9 125.6 25.0 17.4 14.1 47 51 A P - 0 0 88 0, 0.0 2,-0.2 0, 0.0 24,-0.0 -0.232 22.8-119.4 -62.2 147.3 22.3 14.8 13.3 48 52 A Y - 0 0 23 1,-0.1 3,-0.1 21,-0.1 19,-0.1 -0.493 25.4-179.4 -77.5 156.5 20.2 13.3 16.1 49 53 A Q S S+ 0 0 169 1,-0.2 2,-0.2 -2,-0.2 -1,-0.1 0.590 71.4 61.9-117.8 -49.3 20.3 9.5 16.9 50 54 A K + 0 0 95 1,-0.2 18,-0.3 15,-0.0 -1,-0.2 -0.520 58.5 170.4 -73.3 143.5 17.8 9.5 19.8 51 55 A V + 0 0 12 1,-0.3 15,-1.9 -2,-0.2 2,-0.5 0.586 59.1 30.1-116.6 -81.5 14.3 10.6 18.9 52 56 A K E +D 65 0C 52 13,-0.2 -1,-0.3 14,-0.1 13,-0.2 -0.743 55.1 153.6 -91.8 122.8 11.6 10.1 21.6 53 57 A N E +D 64 0C 77 11,-2.1 11,-0.9 -2,-0.5 2,-0.3 -0.601 28.6 137.8-143.5 79.8 12.6 10.1 25.2 54 58 A T E -D 63 0C 26 9,-0.2 2,-0.3 -2,-0.1 9,-0.2 -0.893 27.8-177.1-134.0 153.7 9.7 11.2 27.4 55 59 A S E -D 62 0C 43 7,-2.1 7,-2.2 -2,-0.3 409,-0.1 -0.977 17.1-173.5-149.2 137.1 7.8 10.4 30.6 56 60 A F E +D 61 0C 7 -2,-0.3 434,-0.8 5,-0.2 5,-0.2 0.151 46.2 139.7-104.5 13.8 4.7 11.7 32.2 57 61 A A E > -D 60 0C 25 3,-0.6 3,-2.6 433,-0.2 -2,-0.1 -0.277 65.6 -91.7 -66.6 142.5 5.3 9.7 35.4 58 62 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 428,-0.1 -0.291 114.0 4.5 -47.9 129.2 4.6 11.2 38.9 59 63 A G T 3 S+ 0 0 56 -3,-0.1 -2,-0.1 419,-0.1 422,-0.0 0.393 127.2 70.8 72.2 -2.2 7.8 12.8 40.1 60 64 A N E < +D 57 0C 111 -3,-2.6 2,-0.7 421,-0.0 -3,-0.6 -0.168 53.7 155.2-139.8 42.2 9.5 12.1 36.8 61 65 A V E +D 56 0C 6 -5,-0.2 2,-0.4 416,-0.1 -5,-0.2 -0.641 18.4 159.6 -72.7 114.7 8.0 14.3 34.2 62 66 A S E -D 55 0C 51 -7,-2.2 -7,-2.1 -2,-0.7 2,-0.6 -0.935 20.2-172.6-147.6 116.1 10.7 14.5 31.6 63 67 A I E +D 54 0C 9 -2,-0.4 2,-0.4 408,-0.3 -9,-0.2 -0.935 15.5 158.0-119.7 113.2 10.2 15.5 27.9 64 68 A K E +D 53 0C 84 -11,-0.9 -11,-2.1 -2,-0.6 2,-0.4 -0.995 11.3 179.9-138.2 130.6 13.1 15.2 25.4 65 69 A W E S-D 52 0C 1 -2,-0.4 211,-0.4 -13,-0.2 -13,-0.2 -0.994 73.5 -8.2-130.4 136.9 13.0 15.0 21.6 66 70 A Y S > S+ 0 0 0 -15,-1.9 3,-2.2 -2,-0.4 185,-0.3 0.812 81.5 169.5 54.5 35.5 16.0 14.7 19.2 67 71 A E T 3 + 0 0 39 -16,-0.4 185,-0.4 1,-0.3 184,-0.2 0.669 64.2 47.7 -64.2 -26.1 18.1 15.3 22.3 68 72 A D T 3 S+ 0 0 47 -18,-0.3 -1,-0.3 182,-0.1 2,-0.2 0.346 95.3 95.4 -95.4 6.3 21.6 14.5 20.9 69 73 A G < - 0 0 0 -3,-2.2 182,-2.2 -19,-0.1 2,-0.3 -0.587 59.6-151.4 -92.9 154.5 21.1 16.6 17.7 70 74 A T E +BC 46 250B 23 -24,-2.5 -25,-1.9 180,-0.2 -24,-0.6 -0.941 24.7 145.4-126.6 156.7 22.1 20.2 17.2 71 75 A L E - C 0 249B 0 178,-2.6 178,-2.7 -2,-0.3 2,-0.4 -0.962 39.9-119.8-168.0 172.1 20.7 23.0 15.0 72 76 A N > - 0 0 2 -29,-0.4 4,-1.4 -2,-0.3 -29,-0.2 -0.986 10.8-155.4-132.2 124.3 20.0 26.6 14.7 73 77 A L H > S+ 0 0 2 -2,-0.4 4,-1.7 76,-0.3 5,-0.2 0.900 97.1 52.9 -62.1 -41.6 16.4 27.9 14.3 74 78 A A H >>S+ 0 0 0 1,-0.2 4,-1.2 2,-0.2 5,-0.8 0.863 106.8 52.0 -66.5 -34.9 17.4 31.0 12.5 75 79 A A H 4>S+ 0 0 20 3,-0.2 5,-2.6 1,-0.2 -1,-0.2 0.821 112.0 47.8 -65.4 -33.0 19.5 29.0 9.9 76 80 A N H <5S+ 0 0 2 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.788 117.8 40.3 -76.6 -27.8 16.4 26.9 9.3 77 81 A C H <5S+ 0 0 0 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.550 138.6 1.1 -96.8 -12.3 14.1 29.9 8.9 78 82 A L T >X5S+ 0 0 0 -4,-1.2 3,-1.5 -5,-0.2 4,-0.5 0.531 119.3 52.6-138.1 -72.6 16.6 32.1 7.0 79 83 A D G >4 S+ 0 0 23 -3,-1.5 4,-2.2 -6,-0.2 -1,-0.3 0.571 89.9 83.3 -88.5 -10.1 16.5 29.4 1.9 82 86 A L H < S+ 0 0 54 -4,-2.2 3,-1.4 1,-0.1 21,-0.5 0.164 72.8 120.3-124.6 20.2 15.1 31.6 -2.6 86 90 A G T 3< S+ 0 0 1 -4,-1.7 21,-2.3 1,-0.3 22,-0.4 0.824 80.9 50.2 -50.6 -37.5 16.9 34.7 -1.4 87 91 A D T 3 S+ 0 0 127 -5,-0.2 -1,-0.3 19,-0.2 -2,-0.1 0.650 87.8 105.5 -80.2 -16.4 14.8 36.9 -3.6 88 92 A R S < S- 0 0 68 -3,-1.4 18,-2.6 -7,-0.2 2,-0.4 -0.384 83.5-105.5 -65.2 140.7 11.5 35.4 -2.4 89 93 A T E -E 105 0D 32 16,-0.3 16,-0.3 1,-0.2 3,-0.2 -0.547 34.6-178.7 -67.2 121.0 9.5 37.5 -0.0 90 94 A A E S+ 0 0 0 14,-3.0 233,-2.5 -2,-0.4 2,-0.4 0.872 73.4 21.8 -83.3 -48.2 9.8 36.2 3.5 91 95 A I E -Ef 104 323D 0 13,-2.1 13,-3.2 231,-0.2 2,-0.6 -0.983 59.6-162.4-127.5 122.7 7.4 38.8 5.0 92 96 A I E -Ef 103 324D 5 231,-2.0 233,-3.2 -2,-0.4 2,-0.5 -0.934 20.4-159.5 -90.5 121.5 4.8 40.9 3.4 93 97 A W E -Ef 102 325D 16 9,-3.2 9,-2.0 -2,-0.6 2,-0.5 -0.924 7.7-168.8-107.0 125.4 4.1 43.7 5.9 94 98 A E E -Ef 101 326D 1 231,-2.4 233,-2.9 -2,-0.5 234,-0.4 -0.964 17.7-137.5-113.0 118.9 0.7 45.6 5.6 95 99 A G - 0 0 0 5,-3.2 233,-0.1 -2,-0.5 92,-0.1 -0.264 23.7-114.0 -72.4 159.2 0.4 48.8 7.6 96 100 A D S S+ 0 0 4 90,-0.2 2,-0.7 1,-0.1 233,-0.1 0.913 119.8 58.3 -52.7 -42.0 -2.6 49.9 9.6 97 101 A D S > S- 0 0 77 1,-0.1 3,-2.5 89,-0.0 -2,-0.4 -0.839 89.8-146.7 -88.4 114.8 -2.5 52.6 6.9 98 102 A T T 3 S+ 0 0 69 -2,-0.7 -3,-0.2 1,-0.3 -1,-0.1 0.741 94.1 70.8 -61.9 -22.3 -2.8 50.7 3.7 99 103 A S T 3 S+ 0 0 92 1,-0.1 2,-0.6 -5,-0.1 -1,-0.3 0.678 91.5 74.1 -63.0 -17.7 -0.5 53.2 1.9 100 104 A Q < + 0 0 80 -3,-2.5 -5,-3.2 -5,-0.0 2,-0.3 -0.893 62.4 134.3-105.4 115.3 2.3 51.7 4.0 101 105 A S E -E 94 0D 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.984 28.4-161.9-152.5 159.1 3.6 48.2 3.1 102 106 A K E -E 93 0D 97 -9,-2.0 -9,-3.2 -2,-0.3 2,-0.6 -0.994 13.1-150.6-138.9 144.4 6.9 46.3 2.6 103 107 A H E -E 92 0D 99 -2,-0.3 2,-0.7 -11,-0.2 -11,-0.2 -0.984 21.3-163.5-108.8 116.5 7.9 43.1 0.9 104 108 A I E -E 91 0D 8 -13,-3.2 -14,-3.0 -2,-0.6 -13,-2.1 -0.908 9.0-144.8-105.6 111.5 10.9 41.8 2.8 105 109 A S E > -E 89 0D 26 -2,-0.7 4,-2.8 -16,-0.3 -16,-0.3 -0.237 26.4-110.0 -65.6 158.4 12.9 39.1 0.9 106 110 A Y H > S+ 0 0 0 -18,-2.6 4,-2.9 -21,-0.5 5,-0.2 0.921 122.0 52.3 -52.5 -43.2 14.6 36.2 2.7 107 111 A R H > S+ 0 0 114 -21,-2.3 4,-2.2 -19,-0.2 -1,-0.2 0.922 110.5 45.0 -62.6 -47.9 17.9 37.9 1.9 108 112 A E H > S+ 0 0 85 -22,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.912 114.4 49.6 -61.6 -42.3 16.9 41.2 3.4 109 113 A L H X S+ 0 0 2 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.932 110.9 49.5 -63.3 -46.5 15.4 39.5 6.5 110 114 A H H X S+ 0 0 34 -4,-2.9 4,-2.3 -5,-0.2 -1,-0.2 0.909 108.6 53.5 -55.0 -47.0 18.6 37.4 7.0 111 115 A R H X S+ 0 0 132 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.922 112.1 43.7 -56.7 -47.0 20.8 40.6 6.7 112 116 A D H X S+ 0 0 36 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.865 111.1 53.6 -70.4 -36.6 18.9 42.4 9.4 113 117 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.873 110.8 48.1 -63.6 -38.2 18.7 39.4 11.7 114 118 A C H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.928 112.0 48.8 -67.1 -47.2 22.5 39.1 11.4 115 119 A R H X S+ 0 0 44 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.931 116.1 43.5 -54.6 -48.4 22.9 42.8 12.1 116 120 A F H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.813 108.4 57.2 -72.7 -32.1 20.6 42.5 15.1 117 121 A A H X S+ 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50.0 37.9 579 583 A V H X>S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 5,-1.2 0.868 110.0 56.5 -66.7 -34.4 -8.2 46.5 36.2 580 584 A R H <5S+ 0 0 99 -4,-1.9 -1,-0.2 3,-0.2 -2,-0.2 0.838 112.6 42.9 -61.4 -34.7 -7.2 48.2 32.9 581 585 A K H <5S+ 0 0 121 -4,-1.4 -416,-0.7 -5,-0.2 -415,-0.3 0.847 114.4 48.7 -79.4 -39.9 -4.2 49.5 34.8 582 586 A E H <5S- 0 0 31 -4,-2.5 -2,-0.2 -417,-0.1 -3,-0.2 0.869 140.2 -7.3 -69.3 -39.9 -3.4 46.3 36.7 583 587 A I T <5S- 0 0 14 -4,-2.6 -420,-3.2 -5,-0.2 -417,-0.2 0.690 105.1 -95.0-122.4 -63.0 -3.5 44.0 33.7 584 588 A G > < - 0 0 0 -5,-1.2 3,-2.1 -422,-0.2 4,-0.2 -0.816 45.0 -65.0 154.9 168.9 -4.8 45.8 30.5 585 589 A P G > S+ 0 0 66 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.827 122.2 69.3 -44.2 -38.9 -7.9 46.6 28.4 586 590 A L G 3 S+ 0 0 24 -425,-0.3 -65,-0.1 1,-0.3 -6,-0.1 0.691 103.2 42.8 -58.2 -22.6 -8.1 42.8 27.6 587 591 A A G < S+ 0 0 0 -3,-2.1 -1,-0.3 -8,-0.1 -7,-0.1 0.293 78.9 133.4-108.6 6.3 -9.1 42.0 31.3 588 592 A T < - 0 0 10 -3,-1.9 -33,-0.3 -4,-0.2 2,-0.1 -0.402 61.5-116.4 -61.5 125.9 -11.6 44.9 31.9 589 593 A P - 0 0 0 0, 0.0 -33,-0.2 0, 0.0 3,-0.1 -0.429 16.3-156.8 -63.4 133.2 -14.7 43.5 33.6 590 594 A D S S+ 0 0 36 -35,-1.8 2,-0.4 1,-0.2 -34,-0.2 0.817 81.3 29.9 -76.9 -32.8 -17.8 43.9 31.5 591 595 A V E -c 556 0I 41 -36,-2.0 -34,-2.9 2,-0.0 2,-0.5 -0.992 62.6-162.4-130.9 135.0 -20.1 43.7 34.6 592 596 A L E -c 557 0I 8 -2,-0.4 2,-0.8 -36,-0.2 -34,-0.2 -0.975 9.0-167.0-114.6 115.6 -19.5 44.8 38.2 593 597 A H E -c 558 0I 11 -36,-3.3 -34,-2.6 -2,-0.5 2,-0.3 -0.839 10.4-151.8-105.2 93.4 -22.0 43.2 40.6 594 598 A W E +c 559 0I 50 -2,-0.8 2,-0.3 -36,-0.2 -34,-0.2 -0.529 33.7 154.2 -65.6 124.8 -21.7 45.0 44.0 595 599 A T - 0 0 6 -36,-2.8 -34,-0.3 -2,-0.3 3,-0.1 -0.987 49.7-165.4-148.7 154.3 -22.7 42.5 46.7 596 600 A D S S+ 0 0 133 -2,-0.3 -36,-0.1 -36,-0.1 -1,-0.1 0.136 83.9 84.5-110.2 10.3 -22.3 41.6 50.4 597 601 A S + 0 0 20 32,-0.1 36,-0.2 2,-0.1 -1,-0.1 -0.115 49.8 158.5-111.7 35.2 -23.8 38.2 49.5 598 602 A L - 0 0 17 1,-0.1 2,-0.9 -3,-0.1 32,-0.1 -0.425 47.6-118.9 -57.9 127.4 -20.9 36.1 48.3 599 603 A P + 0 0 0 0, 0.0 8,-3.1 0, 0.0 2,-0.4 -0.608 42.8 174.9 -84.3 104.9 -22.0 32.5 48.8 600 604 A K B -D 606 0J 66 -2,-0.9 25,-2.7 6,-0.2 26,-0.4 -0.863 28.7-128.6-115.0 141.4 -19.6 30.7 51.2 601 605 A T B -E 624 0K 27 4,-2.7 23,-0.2 -2,-0.4 3,-0.1 -0.181 44.0 -96.2 -64.9 172.2 -19.6 27.3 52.8 602 606 A R S S+ 0 0 186 21,-0.8 -1,-0.1 1,-0.2 22,-0.1 0.807 128.4 50.9 -65.0 -30.0 -19.2 27.1 56.5 603 607 A S S S- 0 0 114 2,-0.1 -1,-0.2 0, 0.0 -3,-0.0 0.788 126.1-100.4 -75.3 -30.9 -15.4 26.5 56.0 604 608 A G + 0 0 43 1,-0.3 2,-0.2 -3,-0.1 -2,-0.1 0.420 69.3 148.5 122.0 3.8 -15.1 29.5 53.7 605 609 A K - 0 0 51 1,-0.1 -4,-2.7 -5,-0.1 2,-0.6 -0.508 47.2-127.6 -67.7 131.0 -15.1 28.0 50.2 606 610 A I B -D 600 0J 58 -2,-0.2 2,-1.1 -6,-0.2 -6,-0.2 -0.737 16.7-130.4 -83.3 121.7 -16.8 30.2 47.7 607 611 A M > + 0 0 68 -8,-3.1 4,-1.1 -2,-0.6 3,-0.1 -0.614 31.4 176.7 -76.7 99.3 -19.5 28.4 45.8 608 612 A R H > + 0 0 36 -2,-1.1 4,-2.4 1,-0.2 -1,-0.2 0.758 67.0 64.2 -81.1 -30.1 -18.6 29.2 42.2 609 613 A R H > S+ 0 0 62 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.896 104.0 48.3 -62.2 -42.4 -21.2 27.2 40.2 610 614 A I H > S+ 0 0 34 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.943 111.6 49.5 -63.3 -46.6 -24.1 29.2 41.7 611 615 A L H X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 -2,-0.2 0.890 111.9 49.6 -58.3 -41.2 -22.3 32.5 40.8 612 616 A R H X S+ 0 0 109 -4,-2.4 4,-1.3 2,-0.2 -1,-0.2 0.928 113.5 46.4 -59.4 -48.1 -21.7 31.2 37.3 613 617 A K H <>S+ 0 0 25 -4,-2.5 5,-2.1 2,-0.2 3,-0.4 0.938 113.6 46.1 -64.1 -50.7 -25.4 30.2 37.0 614 618 A I H ><5S+ 0 0 3 -4,-3.1 3,-2.2 1,-0.2 -1,-0.2 0.935 110.6 53.3 -58.9 -48.5 -26.8 33.5 38.3 615 619 A A H 3<5S+ 0 0 2 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.789 104.5 57.0 -58.3 -30.0 -24.5 35.6 36.2 616 620 A A T 3<5S- 0 0 50 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.496 126.0-101.0 -78.3 -5.2 -25.6 33.7 33.1 617 621 A G T < 5 + 0 0 28 -3,-2.2 2,-0.2 1,-0.3 -3,-0.2 0.572 68.8 153.0 93.5 11.7 -29.3 34.7 33.8 618 622 A D < + 0 0 83 -5,-2.1 -1,-0.3 -6,-0.2 3,-0.1 -0.555 21.3 177.2 -73.7 138.0 -30.5 31.4 35.4 619 623 A T + 0 0 102 -2,-0.2 2,-0.3 1,-0.0 -1,-0.1 0.357 64.8 46.4-115.6 -3.0 -33.4 31.8 38.0 620 624 A S 0 0 100 -7,-0.1 -1,-0.0 -6,-0.0 -2,-0.0 -0.931 360.0 360.0-141.3 160.4 -33.7 28.0 38.7 621 625 A N 0 0 147 -2,-0.3 -8,-0.1 -3,-0.1 -3,-0.0 -0.086 360.0 360.0 45.0 360.0 -31.8 24.8 39.5 622 ! 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 0.0 623 631 A T 0 0 117 0, 0.0 -21,-0.8 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -46.3 -23.6 23.5 52.7 624 632 A L B -E 601 0K 27 -23,-0.2 -23,-0.3 1,-0.1 4,-0.1 -0.435 360.0-143.4 -65.7 133.2 -24.1 27.3 52.4 625 633 A A S S+ 0 0 61 -25,-2.7 -1,-0.1 1,-0.3 -24,-0.1 0.867 99.1 19.4 -63.7 -39.6 -23.4 29.2 55.7 626 634 A D S > S- 0 0 105 -26,-0.4 3,-1.5 1,-0.1 -1,-0.3 -0.872 72.5-170.5-132.2 97.9 -26.2 31.6 54.9 627 635 A P T > S+ 0 0 91 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.679 77.8 73.4 -66.2 -18.9 -28.6 30.1 52.3 628 636 A G T 3> S+ 0 0 44 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.418 74.6 82.2 -76.3 -0.0 -30.5 33.4 51.8 629 637 A V H <> S+ 0 0 15 -3,-1.5 4,-2.9 2,-0.2 -1,-0.2 0.838 82.5 62.4 -68.2 -33.7 -27.6 34.9 49.9 630 638 A V H <> S+ 0 0 38 -3,-1.0 4,-2.2 -4,-0.2 -1,-0.2 0.921 104.0 47.2 -58.1 -47.7 -28.8 33.1 46.7 631 639 A E H > S+ 0 0 119 -4,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.920 112.8 48.7 -58.5 -48.9 -32.1 35.1 46.8 632 640 A K H X S+ 0 0 22 -4,-1.4 4,-2.5 1,-0.2 -2,-0.2 0.910 110.4 51.5 -58.9 -44.8 -30.2 38.4 47.4 633 641 A L H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.883 109.5 50.0 -61.2 -42.2 -27.8 37.6 44.5 634 642 A L H X S+ 0 0 36 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.910 110.9 49.1 -60.3 -47.8 -30.7 36.9 42.1 635 643 A E H X S+ 0 0 123 -4,-2.2 4,-1.5 2,-0.2 3,-0.2 0.933 112.0 48.3 -56.5 -50.7 -32.4 40.2 43.0 636 644 A E H < S+ 0 0 64 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.864 108.2 54.6 -60.7 -39.9 -29.2 42.2 42.5 637 645 A K H < S+ 0 0 69 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.852 106.8 52.4 -61.2 -36.3 -28.6 40.5 39.1 638 646 A Q H < 0 0 158 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.837 360.0 360.0 -68.1 -35.1 -32.1 41.6 38.1 639 647 A A < 0 0 118 -4,-1.5 -3,-0.0 -5,-0.1 0, 0.0 -0.258 360.0 360.0 -63.9 360.0 -31.4 45.3 39.1 640 !* 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 0.0 641 5 B H 0 0 177 0, 0.0 2,-0.4 0, 0.0 429,-0.4 0.000 360.0 360.0 360.0 121.0 -30.9 69.1 47.3 642 6 B K - 0 0 78 427,-0.1 2,-0.8 425,-0.0 427,-0.2 -0.866 360.0-137.2-100.7 130.6 -30.8 72.5 45.6 643 7 B H B -F 1068 0L 18 425,-3.0 425,-2.2 -2,-0.4 426,-0.0 -0.791 27.5-137.6 -84.8 111.8 -27.6 73.9 44.0 644 8 B A - 0 0 72 -2,-0.8 422,-0.1 423,-0.2 -1,-0.0 -0.222 25.3 -93.1 -67.7 157.0 -27.4 77.6 45.0 645 9 B I - 0 0 41 419,-0.1 -1,-0.1 1,-0.1 419,-0.1 -0.598 46.7-119.6 -72.8 125.7 -26.3 80.3 42.6 646 10 B P > - 0 0 38 0, 0.0 4,-3.0 0, 0.0 3,-0.4 -0.341 15.0-119.3 -71.4 150.6 -22.6 80.9 42.9 647 11 B A H > S+ 0 0 70 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.870 112.8 55.4 -54.8 -44.8 -21.3 84.3 43.9 648 12 B N H > S+ 0 0 74 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.872 113.4 41.2 -56.8 -41.6 -19.4 84.8 40.6 649 13 B I H >> S+ 0 0 1 -3,-0.4 4,-2.2 2,-0.2 3,-1.0 0.947 113.2 52.9 -72.4 -49.2 -22.5 84.2 38.6 650 14 B A H 3< S+ 0 0 51 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.878 108.4 52.8 -50.3 -41.0 -24.7 86.3 41.0 651 15 B D H 3< S+ 0 0 143 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.772 122.9 25.8 -69.8 -27.6 -22.2 89.2 40.6 652 16 B R H << S+ 0 0 86 -3,-1.0 -2,-0.2 -4,-0.8 -1,-0.2 0.503 86.1 133.9-114.1 -7.5 -22.3 89.2 36.8 653 17 B C < - 0 0 25 -4,-2.2 3,-0.2 1,-0.1 274,-0.1 -0.095 48.1-148.5 -61.0 141.7 -25.7 87.7 35.8 654 18 B L S S+ 0 0 53 1,-0.3 2,-0.5 273,-0.2 -1,-0.1 0.883 92.4 32.7 -69.6 -41.0 -27.9 89.3 33.1 655 19 B I S S- 0 0 6 272,-0.2 409,-0.3 4,-0.0 -1,-0.3 -0.961 74.0-168.0-123.6 114.0 -31.1 88.1 34.9 656 20 B N > - 0 0 53 -2,-0.5 4,-2.5 -3,-0.2 409,-0.3 -0.338 43.2 -91.2 -86.5 176.5 -31.3 87.8 38.7 657 21 B P H > S+ 0 0 65 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.861 126.7 46.1 -60.5 -38.5 -34.1 86.0 40.5 658 22 B E H > S+ 0 0 148 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.897 112.0 51.9 -69.6 -41.0 -36.3 89.1 41.0 659 23 B Q H > S+ 0 0 80 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.878 108.7 51.5 -61.8 -41.1 -35.7 90.1 37.3 660 24 B Y H X S+ 0 0 6 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.934 111.2 46.9 -58.0 -50.1 -36.8 86.6 36.2 661 25 B E H X S+ 0 0 102 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.901 115.9 45.2 -61.9 -42.1 -40.0 86.8 38.3 662 26 B T H X S+ 0 0 91 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.922 115.8 45.0 -67.7 -47.8 -40.9 90.3 37.0 663 27 B K H X S+ 0 0 63 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.889 112.5 51.1 -66.1 -40.2 -40.1 89.5 33.4 664 28 B Y H X S+ 0 0 46 -4,-2.8 4,-1.7 -5,-0.2 415,-0.3 0.929 109.6 50.3 -64.1 -45.5 -42.0 86.2 33.4 665 29 B K H X S+ 0 0 43 -4,-1.9 4,-3.1 -5,-0.2 3,-0.4 0.943 113.5 45.1 -56.8 -49.7 -45.1 87.8 34.8 666 30 B Q H X S+ 0 0 69 -4,-2.1 4,-2.8 1,-0.2 8,-0.4 0.897 109.2 56.1 -62.6 -40.1 -45.1 90.6 32.2 667 31 B S H < S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.828 116.7 37.2 -61.2 -31.5 -44.4 88.1 29.4 668 32 B I H < S+ 0 0 36 -4,-1.7 -2,-0.2 -3,-0.4 -1,-0.2 0.888 123.2 39.1 -87.3 -45.6 -47.5 86.2 30.5 669 33 B N H < S+ 0 0 136 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.848 135.1 16.0 -74.6 -36.8 -49.9 89.1 31.4 670 34 B D >X + 0 0 69 -4,-2.8 4,-2.6 -5,-0.3 3,-0.5 -0.533 64.6 163.6-140.9 70.1 -48.9 91.5 28.6 671 35 B P H 3> S+ 0 0 28 0, 0.0 4,-2.2 0, 0.0 5,-0.4 0.756 76.4 61.5 -63.4 -27.2 -47.0 89.7 25.8 672 36 B D H 3> S+ 0 0 77 3,-0.2 4,-0.9 2,-0.2 5,-0.1 0.901 112.3 37.0 -63.9 -43.0 -47.5 92.6 23.4 673 37 B T H <> S+ 0 0 55 -3,-0.5 4,-2.3 -7,-0.2 5,-0.3 0.944 120.6 46.3 -72.5 -49.7 -45.6 94.9 25.6 674 38 B F H X S+ 0 0 6 -4,-2.6 4,-2.8 -8,-0.4 -2,-0.2 0.972 122.5 34.3 -57.7 -57.7 -43.0 92.3 26.7 675 39 B W H X S+ 0 0 1 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.753 112.7 62.0 -72.8 -23.2 -42.3 90.9 23.3 676 40 B G H < S+ 0 0 13 -4,-0.9 -1,-0.2 -5,-0.4 4,-0.2 0.925 114.4 35.0 -63.0 -44.8 -42.8 94.4 21.7 677 41 B E H >< S+ 0 0 120 -4,-2.3 3,-1.5 1,-0.1 -2,-0.2 0.914 117.6 52.2 -72.5 -45.3 -39.8 95.6 23.7 678 42 B Q H >< S+ 0 0 24 -4,-2.8 3,-1.9 -5,-0.3 -3,-0.2 0.829 94.8 70.2 -68.1 -30.6 -37.8 92.4 23.6 679 43 B G G >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.3 -1,-0.3 0.662 78.5 80.6 -57.5 -18.5 -38.0 92.2 19.7 680 44 B K G < + 0 0 145 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.500 65.3 88.4 -69.6 -4.5 -35.7 95.2 19.6 681 45 B I G < S+ 0 0 25 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.3 0.716 90.2 58.2 -59.7 -20.7 -32.8 92.7 20.2 682 46 B L S < S- 0 0 4 -3,-1.7 2,-0.4 -4,-0.1 31,-0.1 -0.802 92.4-116.4-108.2 152.3 -33.0 92.5 16.4 683 47 B D - 0 0 89 -2,-0.3 29,-0.4 29,-0.2 2,-0.4 -0.760 32.8-157.1 -80.7 133.7 -32.6 95.2 13.8 684 48 B W - 0 0 41 -2,-0.4 27,-0.3 1,-0.2 204,-0.0 -0.912 17.2-157.0-115.2 140.0 -35.8 95.7 11.8 685 49 B I S S+ 0 0 93 25,-2.2 26,-0.2 1,-0.4 -1,-0.2 0.954 94.5 17.8 -79.7 -57.6 -36.0 97.3 8.3 686 50 B T B S-G 710 0M 66 24,-0.7 24,-2.3 0, 0.0 -1,-0.4 -0.979 100.1-116.9-109.0 128.9 -39.6 98.3 8.6 687 51 B P - 0 0 105 0, 0.0 2,-0.1 0, 0.0 24,-0.1 -0.265 24.1-122.5 -64.2 144.8 -40.7 98.4 12.3 688 52 B Y + 0 0 27 1,-0.1 21,-0.1 21,-0.1 3,-0.1 -0.481 27.0 177.6 -75.4 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1269 642 B L H X S+ 0 0 82 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.910 110.7 45.0 -64.0 -46.7 -42.5 35.8 26.1 1270 643 B E H X S+ 0 0 128 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.951 113.9 49.8 -59.5 -52.7 -40.6 32.5 25.4 1271 644 B E H < S+ 0 0 65 -4,-2.5 3,-0.2 1,-0.2 -2,-0.2 0.882 110.6 51.5 -53.3 -42.1 -39.0 34.0 22.3 1272 645 B K H < S+ 0 0 72 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.896 104.7 54.3 -65.7 -43.0 -37.9 37.0 24.3 1273 646 B Q H < 0 0 162 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.795 360.0 360.0 -63.8 -28.5 -36.3 35.0 27.0 1274 647 B A < 0 0 120 -4,-1.5 0, 0.0 -3,-0.2 0, 0.0 -0.465 360.0 360.0 -72.9 360.0 -34.2 33.2 24.3