==== 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 TRANSFERASE 29-JAN-04 1S7F . COMPND 2 MOLECULE: ACETYL TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR M.W.VETTING,L.P.DE CARVALHO,S.L.RODERICK,J.S.BLANCHARD . 181 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9894.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 77.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 28.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 2.2 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 0.6 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 . 12 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.2 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 0 0 0 0 0 1 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 2 0 1 0 2 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 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 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 -7 A G 0 0 124 0, 0.0 11,-0.4 0, 0.0 9,-0.0 0.000 360.0 360.0 360.0 34.0 26.5 26.6 26.3 2 -6 A L - 0 0 101 9,-0.1 9,-0.2 7,-0.1 8,-0.1 -0.118 360.0-154.3 -62.1 170.7 30.2 27.8 26.5 3 -5 A V E -A 10 0A 44 7,-2.2 7,-2.0 2,-0.0 2,-0.1 -0.987 21.1 -98.3-154.5 134.8 32.0 27.1 29.7 4 -4 A P E +A 9 0A 93 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.282 39.9 161.0 -63.3 129.7 35.0 28.7 31.4 5 -3 A R E > S-A 8 0A 72 3,-3.6 3,-0.9 1,-0.5 -2,-0.0 -0.827 76.7 -44.3-143.5 93.9 38.5 27.2 30.9 6 -2 A G T 3 S- 0 0 72 -2,-0.3 -1,-0.5 1,-0.2 0, 0.0 -0.303 116.5 -31.2 67.9-158.0 40.9 30.2 31.8 7 -1 A S T 3 S+ 0 0 121 -3,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.700 125.2 102.7 -65.2 -10.3 39.9 33.6 30.4 8 0 A H E < -A 5 0A 84 -3,-0.9 -3,-3.6 1,-0.1 2,-1.0 -0.613 67.3-151.8 -89.0 130.9 38.7 31.4 27.7 9 1 A M E -A 4 0A 121 -2,-0.4 2,-0.2 -5,-0.2 -7,-0.1 -0.828 32.0-171.9 -94.6 91.2 35.1 30.6 27.2 10 2 A V E -A 3 0A 7 -7,-2.0 -7,-2.2 -2,-1.0 2,-0.6 -0.463 30.0-129.6 -93.7 157.0 35.2 27.1 25.6 11 3 A E - 0 0 56 -9,-0.2 12,-2.5 12,-0.2 2,-0.3 -0.893 41.1-176.6 -95.1 121.1 32.7 24.6 23.9 12 4 A I E -B 22 0B 33 -2,-0.6 10,-0.2 -11,-0.4 64,-0.0 -0.918 28.9-154.9-125.9 152.9 33.4 21.3 25.6 13 5 A I E -B 21 0B 4 8,-2.3 8,-3.1 -2,-0.3 110,-0.1 -0.990 31.6-128.8-120.7 115.1 32.0 17.7 25.2 14 6 A P E +B 20 0B 94 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.336 32.9 170.4 -60.1 146.2 32.5 15.8 28.5 15 7 A V - 0 0 30 4,-1.7 2,-0.3 1,-0.6 5,-0.2 0.612 57.9 -38.4-124.5 -47.8 34.2 12.5 28.3 16 8 A S S S- 0 0 46 3,-2.3 -1,-0.6 106,-0.0 0, 0.0 -0.879 74.9 -71.6-161.1-171.7 35.0 11.2 31.8 17 9 A T S S+ 0 0 146 -2,-0.3 3,-0.0 1,-0.2 64,-0.0 0.779 135.3 27.6 -67.0 -23.7 36.1 12.6 35.2 18 10 A T S S+ 0 0 61 63,-0.1 63,-3.8 62,-0.1 2,-0.3 0.587 116.3 63.2-113.9 -10.2 39.6 13.2 33.7 19 11 A L E + C 0 80B 4 61,-0.2 -3,-2.3 62,-0.1 -4,-1.7 -0.889 49.4 156.6-119.9 145.2 38.9 13.7 30.0 20 12 A E E -BC 14 79B 30 59,-1.8 59,-2.6 -2,-0.3 2,-0.4 -0.973 34.5-124.3-161.0 151.2 37.0 16.2 27.9 21 13 A L E -BC 13 78B 0 -8,-3.1 -8,-2.3 -2,-0.3 2,-0.4 -0.839 24.2-170.4 -98.8 135.7 37.0 17.6 24.4 22 14 A R E -BC 12 77B 20 55,-2.3 55,-3.8 -2,-0.4 -10,-0.2 -0.997 30.3-110.8-124.8 133.0 37.4 21.3 24.0 23 15 A A E - C 0 76B 11 -12,-2.5 53,-0.3 -2,-0.4 -12,-0.2 -0.371 45.9 -98.0 -60.3 134.3 36.8 23.0 20.6 24 16 A A - 0 0 10 51,-3.0 2,-0.3 -14,-0.1 51,-0.1 -0.312 48.3-177.2 -55.0 137.2 40.1 24.2 19.2 25 17 A D > - 0 0 57 -3,-0.1 3,-2.1 -15,-0.0 4,-0.3 -0.903 41.1-105.8-132.0 155.1 40.5 27.9 19.9 26 18 A E G > S+ 0 0 82 -2,-0.3 3,-2.0 1,-0.3 36,-0.1 0.835 116.8 69.4 -56.6 -28.9 43.5 30.2 18.8 27 19 A S G 3 S+ 0 0 48 1,-0.3 4,-0.4 2,-0.1 -1,-0.3 0.742 92.4 61.1 -61.9 -21.6 44.8 30.2 22.4 28 20 A H G <> S+ 0 0 14 -3,-2.1 4,-2.9 1,-0.2 5,-0.3 0.550 78.1 91.3 -82.0 -10.8 45.6 26.5 21.8 29 21 A V H <> S+ 0 0 0 -3,-2.0 4,-2.8 -4,-0.3 5,-0.2 0.921 82.6 48.6 -55.6 -49.2 48.0 27.1 19.0 30 22 A P H > S+ 0 0 61 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.984 119.3 38.2 -57.8 -55.2 51.4 27.4 21.0 31 23 A A H > S+ 0 0 55 -4,-0.4 4,-2.6 1,-0.2 -2,-0.2 0.911 117.5 50.8 -62.2 -40.6 50.8 24.2 23.0 32 24 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.881 107.2 54.5 -62.4 -38.6 49.2 22.4 20.0 33 25 A H H X S+ 0 0 12 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.932 108.8 48.2 -60.6 -42.9 52.2 23.3 17.9 34 26 A Q H X S+ 0 0 105 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.919 108.8 53.5 -64.5 -43.5 54.6 21.8 20.6 35 27 A L H X S+ 0 0 17 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.910 109.9 48.9 -58.8 -39.3 52.5 18.6 20.7 36 28 A V H X S+ 0 0 11 -4,-2.2 4,-0.8 2,-0.2 3,-0.4 0.914 108.1 52.3 -68.4 -38.9 52.8 18.4 16.9 37 29 A L H >< S+ 0 0 67 -4,-2.3 3,-1.5 1,-0.2 4,-0.4 0.981 108.2 53.6 -58.4 -52.3 56.6 18.9 17.0 38 30 A K H 3< S+ 0 0 135 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.726 121.0 29.3 -50.0 -33.9 56.9 16.0 19.6 39 31 A N H >X S+ 0 0 1 -4,-1.1 4,-2.4 -3,-0.4 3,-1.0 0.268 84.2 114.7-114.2 5.7 55.0 13.5 17.4 40 32 A K H < S+ 0 0 2 -4,-2.4 3,-2.5 1,-0.3 5,-0.2 0.926 95.9 60.6 -56.2 -41.7 52.1 12.1 12.3 44 36 A Q T 3< S+ 0 0 104 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.1 0.616 96.4 60.5 -60.0 -16.5 53.7 12.7 8.9 45 37 A Q T < S+ 0 0 101 -3,-1.5 2,-0.3 -5,-0.2 -1,-0.3 0.435 102.9 67.7 -89.3 -2.5 53.1 9.1 8.0 46 38 A S S < S- 0 0 5 -3,-2.5 3,-0.5 -4,-0.2 94,-0.0 -0.835 80.7-127.4-121.7 163.2 49.4 9.6 8.4 47 39 A L S S+ 0 0 59 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.1 0.496 92.5 90.2 -75.7 -8.0 46.5 11.5 6.8 48 40 A D S S+ 0 0 33 -5,-0.2 -1,-0.2 1,-0.2 -4,-0.1 0.192 91.8 28.1 -80.7 17.1 45.8 13.1 10.3 49 41 A W 0 0 30 -3,-0.5 -1,-0.2 -6,-0.2 -3,-0.2 -0.471 360.0 360.0-179.7 112.5 48.0 16.1 10.1 50 42 A P 0 0 123 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 0.200 360.0 360.0 -29.9 360.0 49.0 18.1 6.9 51 ! 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 52 46 A T 0 0 146 0, 0.0 5,-0.1 0, 0.0 -15,-0.0 0.000 360.0 360.0 360.0 -99.5 56.4 23.1 9.9 53 47 A S > - 0 0 51 1,-0.1 4,-1.6 3,-0.0 3,-0.4 -0.053 360.0-108.3 -68.4 170.9 56.4 26.5 11.8 54 48 A Q H > S+ 0 0 63 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.806 119.4 58.3 -68.1 -28.2 54.0 27.7 14.4 55 49 A E H > S+ 0 0 118 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.796 104.2 52.1 -72.2 -28.8 52.5 30.1 12.0 56 50 A E H > S+ 0 0 98 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.884 110.7 46.8 -71.5 -45.6 51.6 27.2 9.7 57 51 A T H X S+ 0 0 5 -4,-1.6 4,-3.0 2,-0.2 5,-0.2 0.909 110.4 53.9 -59.3 -45.9 49.9 25.5 12.7 58 52 A R H X S+ 0 0 48 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.936 108.6 49.7 -57.8 -44.9 48.2 28.8 13.5 59 53 A K H X S+ 0 0 148 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.911 111.1 47.9 -58.0 -46.9 46.8 28.9 9.9 60 54 A H H X S+ 0 0 51 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.949 113.4 47.6 -59.8 -46.9 45.6 25.3 10.0 61 55 A V H X S+ 0 0 1 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.927 111.8 49.8 -62.9 -45.6 43.9 25.9 13.4 62 56 A Q H X S+ 0 0 82 -4,-2.9 4,-1.9 -5,-0.2 -1,-0.2 0.926 110.4 50.3 -61.3 -44.3 42.3 29.2 12.2 63 57 A G H X S+ 0 0 33 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.924 113.2 46.0 -59.7 -44.0 40.9 27.5 9.1 64 58 A N H X S+ 0 0 38 -4,-2.4 4,-3.0 1,-0.2 -1,-0.2 0.848 106.6 56.8 -67.3 -37.6 39.4 24.6 11.1 65 59 A I H X S+ 0 0 27 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.915 107.8 50.9 -58.4 -41.3 37.9 27.0 13.7 66 60 A L H X S+ 0 0 110 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.942 113.9 42.9 -58.8 -51.4 36.1 28.7 10.7 67 61 A L H X>S+ 0 0 63 -4,-1.9 5,-2.6 2,-0.2 6,-1.1 0.869 113.0 53.6 -60.3 -41.4 34.8 25.3 9.4 68 62 A H H ><5S+ 0 0 8 -4,-3.0 3,-0.9 1,-0.2 -2,-0.2 0.920 110.6 45.9 -61.9 -49.5 33.9 24.2 13.0 69 63 A Q H 3<5S+ 0 0 150 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.801 113.5 49.5 -63.6 -33.0 31.8 27.3 13.6 70 64 A R H 3<5S- 0 0 162 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.476 112.7-118.4 -84.8 -4.4 30.1 27.0 10.2 71 65 A G T <<5S+ 0 0 25 -3,-0.9 -3,-0.2 -4,-0.5 -4,-0.1 0.697 83.3 117.6 75.3 19.4 29.3 23.3 10.8 72 66 A Y S S-CD 19 83B 8 3,-2.6 3,-1.7 -2,-0.5 -61,-0.2 -0.981 79.8 -23.4-114.8 110.8 43.5 14.8 30.0 81 75 A Q T 3 S- 0 0 137 -63,-3.8 -1,-0.2 -2,-0.6 -62,-0.1 0.886 128.1 -50.7 53.4 41.6 43.4 16.4 33.4 82 76 A N T 3 S+ 0 0 123 -64,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.554 115.8 111.4 79.4 5.1 43.8 19.8 31.9 83 77 A E E < S-D 80 0B 113 -3,-1.7 -3,-2.6 0, 0.0 2,-0.3 -0.939 75.0-108.7-115.9 137.7 46.7 19.0 29.8 84 78 A M E +D 79 0B 17 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.451 44.2 163.3 -67.6 121.9 46.5 18.8 25.9 85 79 A A E - 0 0 0 -7,-3.5 22,-2.8 -2,-0.3 2,-0.3 0.642 50.9 -40.2-118.8 -15.8 46.8 15.2 24.7 86 80 A G E -DE 78 106B 0 -8,-1.0 -8,-2.6 20,-0.3 2,-0.4 -0.994 55.1 -86.1 174.6-171.1 45.6 15.0 21.1 87 81 A V E -DE 77 105B 4 18,-3.1 18,-2.2 -2,-0.3 2,-0.4 -0.955 25.0-177.5-127.6 142.9 43.2 16.0 18.4 88 82 A L E +DE 76 104B 0 -12,-3.1 -12,-2.5 -2,-0.4 2,-0.3 -0.976 21.8 159.3-139.4 124.0 39.8 14.6 17.5 89 83 A S E -DE 75 103B 14 14,-2.9 14,-2.7 -2,-0.4 2,-0.7 -0.873 49.0-122.3-142.9 170.3 37.8 15.9 14.6 90 84 A F E -DE 74 102B 1 -16,-1.8 -16,-2.1 -2,-0.3 12,-0.3 -0.970 25.1-165.4-104.1 110.1 35.2 15.7 11.9 91 85 A N E S- 0 0 98 10,-2.2 2,-0.3 -2,-0.7 -1,-0.1 0.846 76.0 -2.6 -64.1 -30.7 37.3 16.2 8.7 92 86 A A E - E 0 101B 39 9,-1.0 9,-2.5 -3,-0.1 2,-0.4 -0.983 62.8-155.0-159.4 151.5 33.9 16.8 6.9 93 87 A I E - E 0 100B 28 -21,-1.5 7,-0.2 -2,-0.3 40,-0.0 -0.984 5.3-157.7-130.2 138.5 30.2 16.8 7.7 94 88 A E E >> - E 0 99B 67 5,-3.3 5,-1.9 -2,-0.4 4,-1.2 -0.895 11.4-168.0-116.5 95.3 27.5 16.2 5.1 95 89 A P T 45S+ 0 0 89 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.871 82.1 48.9 -54.3 -43.1 24.4 17.8 6.8 96 90 A I T 45S+ 0 0 165 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.873 118.1 40.2 -67.2 -35.3 21.8 16.3 4.5 97 91 A N T 45S- 0 0 101 -3,-0.3 -1,-0.2 2,-0.1 37,-0.2 0.576 103.6-132.8 -85.9 -10.9 23.1 12.8 4.7 98 92 A K T <5 + 0 0 85 -4,-1.2 36,-3.2 -3,-0.2 37,-2.6 0.954 61.1 139.9 54.0 47.6 23.8 13.3 8.5 99 93 A A E < -Ef 94 135B 0 -5,-1.9 -5,-3.3 34,-0.2 2,-0.3 -0.917 31.9-176.9-123.2 149.0 27.2 11.8 7.8 100 94 A A E -Ef 93 136B 0 35,-2.3 37,-3.1 -2,-0.3 2,-0.5 -0.995 20.3-138.6-147.5 146.1 30.6 12.7 9.1 101 95 A Y E -Ef 92 137B 52 -9,-2.5 -10,-2.2 -2,-0.3 -9,-1.0 -0.871 25.0-144.4-105.9 131.1 34.2 11.6 8.5 102 96 A I E -Ef 90 138B 4 35,-3.6 37,-0.5 -2,-0.5 2,-0.3 -0.740 17.3-177.5-102.1 136.7 36.3 11.3 11.6 103 97 A G E +E 89 0B 2 -14,-2.7 -14,-2.9 -2,-0.4 2,-0.3 -0.912 14.4 164.5-122.2 157.3 40.0 12.1 12.0 104 98 A Y E +E 88 0B 11 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.954 16.5 172.6-168.8 150.5 42.1 11.6 15.2 105 99 A W E -E 87 0B 9 -18,-2.2 -18,-3.1 -2,-0.3 2,-0.4 -0.963 14.1-152.0-158.7 151.6 45.5 11.4 16.8 106 100 A L E -E 86 0B 13 -2,-0.3 -20,-0.3 -20,-0.3 5,-0.1 -0.988 30.7-103.9-129.1 130.3 47.0 11.2 20.3 107 101 A D >> - 0 0 3 -22,-2.8 3,-1.3 -2,-0.4 4,-0.5 -0.062 37.2-115.4 -45.9 144.1 50.3 12.4 21.6 108 102 A E G >4 S+ 0 0 115 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.873 111.4 59.6 -55.5 -39.0 52.7 9.4 22.2 109 103 A S G 34 S+ 0 0 78 1,-0.2 -1,-0.3 -24,-0.0 -2,-0.1 0.735 105.7 47.2 -63.4 -26.3 52.8 9.9 26.0 110 104 A F G X4 S+ 0 0 18 -3,-1.3 3,-0.8 -25,-0.2 5,-0.4 0.420 87.8 118.1 -96.5 -1.2 49.0 9.4 26.4 111 105 A Q T << + 0 0 88 -3,-1.1 -3,-0.0 -4,-0.5 -4,-0.0 -0.199 62.4 31.5 -68.0 155.1 48.8 6.3 24.3 112 106 A G T 3 S+ 0 0 86 1,-0.1 -1,-0.2 0, 0.0 -4,-0.0 0.676 88.1 98.5 77.8 14.2 47.6 3.0 25.6 113 107 A Q S < S- 0 0 116 -3,-0.8 -2,-0.1 0, 0.0 -1,-0.1 0.369 97.9-109.0-109.8 2.2 45.2 4.3 28.3 114 108 A G S > S+ 0 0 39 -4,-0.1 4,-2.1 3,-0.0 5,-0.2 0.624 78.4 133.6 81.4 10.5 42.0 3.9 26.2 115 109 A I H > + 0 0 5 -5,-0.4 4,-2.5 1,-0.2 5,-0.2 0.909 66.6 49.4 -62.2 -39.5 41.8 7.8 25.9 116 110 A M H > S+ 0 0 16 2,-0.2 4,-3.8 1,-0.2 5,-0.3 0.941 111.0 48.7 -69.4 -45.4 41.1 7.8 22.1 117 111 A S H > S+ 0 0 18 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.934 113.5 46.9 -62.0 -45.3 38.2 5.3 22.3 118 112 A Q H X S+ 0 0 78 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.912 115.7 46.0 -62.0 -39.2 36.6 7.1 25.2 119 113 A S H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.963 113.5 48.7 -66.5 -49.3 37.0 10.4 23.4 120 114 A L H X S+ 0 0 0 -4,-3.8 4,-2.7 1,-0.2 5,-0.3 0.931 111.8 49.6 -55.0 -48.2 35.7 9.0 20.1 121 115 A Q H X S+ 0 0 88 -4,-2.8 4,-2.4 -5,-0.3 -1,-0.2 0.905 110.5 49.9 -59.3 -42.2 32.7 7.4 21.8 122 116 A A H X S+ 0 0 19 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.906 110.4 50.7 -66.7 -39.2 31.9 10.7 23.5 123 117 A L H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 5,-0.3 0.973 113.2 43.3 -62.6 -53.3 32.1 12.6 20.3 124 118 A M H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.888 113.6 51.5 -61.9 -38.3 29.8 10.3 18.3 125 119 A T H X S+ 0 0 50 -4,-2.4 4,-2.6 -5,-0.3 5,-0.3 0.932 107.7 54.1 -63.1 -43.6 27.3 10.0 21.2 126 120 A H H X S+ 0 0 43 -4,-2.2 4,-1.3 -5,-0.2 -2,-0.2 0.930 116.9 34.4 -54.7 -52.4 27.1 13.7 21.5 127 121 A Y H <>S+ 0 0 21 -4,-2.0 6,-1.5 1,-0.2 5,-1.5 0.728 117.2 54.1 -77.6 -26.7 26.2 14.2 17.8 128 122 A A H ><5S+ 0 0 18 -4,-2.4 3,-1.0 -5,-0.3 -2,-0.2 0.858 105.7 52.3 -75.5 -34.4 24.2 11.1 17.4 129 123 A R H 3<5S+ 0 0 206 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.1 0.943 105.8 54.8 -64.7 -44.1 21.9 12.0 20.4 130 124 A R T 3<5S- 0 0 152 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.657 111.8-127.3 -61.3 -12.4 21.3 15.3 18.8 131 125 A G T < 5S+ 0 0 37 -3,-1.0 -3,-0.2 2,-0.2 -1,-0.1 0.647 78.7 118.8 71.6 13.0 20.2 13.4 15.7 132 126 A D S - G 0 175B 9 -2,-0.3 3,-1.7 34,-0.3 34,-0.3 -0.145 34.6-128.8 -52.2 137.5 45.7 4.1 5.4 142 136 A V T 3 S+ 0 0 65 32,-1.8 -1,-0.1 1,-0.3 33,-0.1 0.895 111.8 51.9 -56.0 -36.2 45.5 0.3 5.2 143 137 A D T 3 S+ 0 0 103 31,-0.4 2,-1.2 1,-0.1 -1,-0.3 0.326 79.1 99.9 -90.2 11.5 48.9 0.4 6.7 144 138 A N <> - 0 0 36 -3,-1.7 4,-2.4 1,-0.2 5,-0.2 -0.765 51.4-174.9 -98.7 91.6 48.2 2.7 9.8 145 139 A Q H > S+ 0 0 164 -2,-1.2 4,-1.9 1,-0.2 -1,-0.2 0.886 77.5 48.2 -52.3 -47.5 47.9 -0.0 12.5 146 140 A A H > S+ 0 0 65 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.839 111.5 48.2 -67.7 -37.4 46.9 2.3 15.3 147 141 A S H > S+ 0 0 7 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.919 112.7 48.7 -72.6 -40.8 44.2 4.1 13.4 148 142 A N H X S+ 0 0 4 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.830 107.7 55.7 -62.0 -36.1 42.7 0.9 12.1 149 143 A A H X S+ 0 0 17 -4,-1.9 4,-2.6 -5,-0.2 5,-0.2 0.943 104.4 53.6 -64.3 -45.9 42.7 -0.5 15.7 150 144 A V H X S+ 0 0 8 -4,-1.7 4,-0.8 1,-0.2 -1,-0.2 0.928 110.9 46.4 -55.8 -42.4 40.7 2.5 17.0 151 145 A A H ><>S+ 0 0 0 -4,-1.6 5,-1.5 1,-0.2 3,-0.8 0.928 112.8 48.9 -66.1 -44.3 38.1 1.8 14.3 152 146 A R H ><5S+ 0 0 157 -4,-2.4 3,-0.7 1,-0.2 -2,-0.2 0.852 108.4 54.2 -66.9 -27.4 38.0 -2.0 15.1 153 147 A R H 3<5S+ 0 0 158 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.705 107.6 55.2 -74.6 -19.0 37.6 -1.3 18.9 154 148 A N T <<5S- 0 0 0 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.1 -0.094 115.7 -95.8-119.6 34.4 34.6 0.9 18.2 155 149 A H T < 5 + 0 0 142 -3,-0.7 2,-0.3 1,-0.2 -3,-0.1 0.701 70.0 149.9 69.1 26.9 32.0 -1.0 16.3 156 150 A F < - 0 0 16 -5,-1.5 2,-0.5 -6,-0.1 24,-0.2 -0.714 37.7-140.4 -92.9 141.3 33.0 0.3 12.8 157 151 A T E -H 179 0B 94 22,-3.5 22,-2.0 -2,-0.3 2,-0.6 -0.856 17.3-121.7-102.9 131.2 32.5 -1.9 9.8 158 152 A L E -H 178 0B 91 -2,-0.5 20,-0.3 20,-0.2 3,-0.1 -0.602 31.1-179.3 -66.6 115.6 35.1 -2.1 7.0 159 153 A E E - 0 0 95 18,-3.8 2,-0.3 -2,-0.6 19,-0.2 0.751 56.7 -51.4 -91.5 -23.2 33.0 -1.0 3.9 160 154 A G E -H 177 0B 33 17,-1.3 17,-2.4 2,-0.0 2,-0.5 -0.936 50.9 -94.4 165.9 170.3 35.9 -1.3 1.4 161 155 A C E -H 176 0B 70 -2,-0.3 2,-0.8 15,-0.2 15,-0.2 -0.950 30.1-141.2-114.2 122.8 39.4 -0.4 0.6 162 156 A M E > -H 175 0B 65 13,-3.9 13,-2.1 -2,-0.5 3,-1.2 -0.781 23.8-128.1 -88.0 111.8 40.1 2.6 -1.7 163 157 A K E 3 S- 0 0 159 -2,-0.8 11,-0.1 1,-0.3 10,-0.1 -0.431 78.6 -22.1 -64.9 123.0 42.9 1.9 -4.0 164 158 A Q E 3 S+ 0 0 104 -2,-0.2 -1,-0.3 8,-0.2 10,-0.3 0.824 88.7 153.8 45.2 41.7 45.7 4.5 -4.1 165 159 A A E < + 0 0 41 -3,-1.2 2,-0.4 8,-0.7 9,-0.2 0.778 50.9 48.2 -69.6 -31.4 43.2 7.0 -2.7 166 160 A E E -H 173 0B 68 7,-1.6 7,-2.7 -4,-0.2 2,-0.6 -0.954 66.9-143.6-126.2 132.7 45.7 9.3 -0.9 167 161 A Y E +H 172 0B 135 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.814 34.5 157.5 -90.4 119.7 48.9 11.0 -1.9 168 162 A L E > -H 171 0B 32 3,-3.0 3,-2.0 -2,-0.6 -121,-0.1 -0.976 61.5 -14.4-147.6 130.3 51.4 11.2 1.0 169 163 A N T 3 S- 0 0 86 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.906 129.1 -42.4 46.8 55.3 55.2 11.5 0.9 170 164 A G T 3 S+ 0 0 46 1,-0.1 -1,-0.3 -3,-0.0 2,-0.3 0.167 122.5 78.0 86.1 -25.2 55.7 10.6 -2.7 171 165 A D E < S- H 0 168B 107 -3,-2.0 -3,-3.0 -5,-0.0 2,-0.4 -0.785 73.2-119.4-122.1 167.6 53.2 7.7 -3.1 172 166 A Y E - H 0 167B 136 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.831 36.2-153.4 -98.4 135.1 49.5 6.9 -3.4 173 167 A H E - H 0 166B 28 -7,-2.7 -7,-1.6 -2,-0.4 -8,-0.7 -0.949 15.2-121.1-121.8 138.2 48.2 4.8 -0.5 174 168 A D E - 0 0 71 -2,-0.4 -32,-1.8 -10,-0.3 2,-0.4 -0.361 35.6-160.8 -63.1 146.2 45.3 2.3 -0.2 175 169 A V E -GH 141 162B 0 -13,-2.1 -13,-3.9 -34,-0.3 -34,-0.3 -0.992 12.2-131.8-140.8 134.7 42.9 3.5 2.5 176 170 A N E -GH 140 161B 16 -36,-3.1 -36,-2.1 -2,-0.4 2,-0.5 -0.566 13.4-152.0 -80.4 146.6 40.3 1.6 4.4 177 171 A M E +GH 139 160B 38 -17,-2.4 -18,-3.8 -2,-0.2 -17,-1.3 -0.979 18.2 177.1-123.4 114.7 36.8 3.1 4.7 178 172 A Y E -GH 138 158B 6 -40,-3.1 -40,-2.2 -2,-0.5 2,-0.3 -0.823 3.3-175.9-112.7 152.0 34.9 2.0 7.9 179 173 A A E -GH 137 157B 2 -22,-2.0 -22,-3.5 -2,-0.3 2,-0.3 -0.988 12.6-169.1-149.2 158.0 31.5 3.2 8.9 180 174 A R E -G 136 0B 62 -44,-2.0 -44,-3.1 -2,-0.3 2,-0.5 -0.989 14.9-145.0-144.9 136.7 29.1 2.9 11.7 181 175 A I E G 135 0B 92 -2,-0.3 -46,-0.2 -46,-0.2 -47,-0.1 -0.929 360.0 360.0-108.2 128.7 25.5 4.0 11.8 182 176 A I 0 0 73 -48,-3.3 -49,-0.1 -2,-0.5 -2,-0.0 -0.964 360.0 360.0-128.5 360.0 24.2 5.3 15.2