==== 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 04-DEC-09 3KY7 . COMPND 2 MOLECULE: TRNA (GUANINE-N(1)-)-METHYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR A.S.HALAVATY,G.MINASOV,J.WINSOR,I.DUBROVSKA,L.SHUVALOVA,R.SE . 229 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15198.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 152 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 18 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 2 2 1 0 0 1 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 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 M 0 0 43 0, 0.0 31,-0.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 155.7 67.4 89.1 62.0 2 2 A K E -ab 32 105A 72 102,-1.1 104,-2.0 29,-0.3 2,-0.4 -0.972 360.0-158.9-133.1 148.9 65.7 92.5 61.6 3 3 A I E -ab 33 106A 0 29,-3.3 31,-2.0 -2,-0.3 2,-0.4 -0.990 3.4-167.9-137.0 129.6 62.6 93.6 59.8 4 4 A D E -ab 34 107A 12 102,-2.6 104,-2.6 -2,-0.4 2,-0.6 -0.916 6.3-160.9-117.2 140.3 61.4 96.9 58.5 5 5 A Y E -ab 35 108A 2 29,-1.2 31,-2.9 -2,-0.4 2,-0.9 -0.954 4.5-161.7-119.3 107.2 57.9 97.9 57.3 6 6 A L E +ab 36 109A 1 102,-2.0 104,-2.0 -2,-0.6 105,-0.6 -0.838 37.3 145.1 -92.3 108.8 57.8 101.0 55.1 7 7 A T E -a 37 0A 1 29,-2.1 31,-1.5 -2,-0.9 32,-0.3 -0.957 59.8-133.4-142.5 157.0 54.2 102.0 55.3 8 8 A L S S+ 0 0 31 -2,-0.3 3,-0.1 1,-0.2 29,-0.1 0.339 106.1 52.3 -91.7 4.5 52.0 105.1 55.4 9 9 A F > + 0 0 82 1,-0.1 3,-1.3 2,-0.0 4,-0.4 -0.481 56.0 158.9-139.2 67.5 50.1 103.5 58.3 10 10 A P G > S+ 0 0 22 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.705 72.6 70.5 -62.7 -19.5 52.6 102.6 61.0 11 11 A E G >> S+ 0 0 108 1,-0.2 3,-1.4 2,-0.2 4,-0.6 0.826 82.3 68.6 -66.4 -33.9 49.7 102.7 63.5 12 12 A M G <4 S+ 0 0 93 -3,-1.3 4,-0.5 1,-0.3 -1,-0.2 0.808 100.0 53.7 -54.5 -27.8 48.1 99.5 62.0 13 13 A F G <> S+ 0 0 0 -3,-0.8 4,-3.3 -4,-0.4 5,-0.3 0.629 83.8 82.3 -84.3 -17.7 51.2 97.7 63.4 14 14 A D H <> S+ 0 0 95 -3,-1.4 4,-1.3 -4,-0.3 5,-0.4 0.928 92.4 49.1 -54.9 -52.0 51.0 98.8 67.1 15 15 A G H X S+ 0 0 45 -4,-0.6 4,-0.7 -3,-0.2 -1,-0.2 0.909 121.7 34.4 -55.4 -44.1 48.4 96.2 68.1 16 16 A V H > S+ 0 0 54 -4,-0.5 4,-1.1 1,-0.2 6,-0.3 0.927 106.0 63.6 -81.3 -47.9 50.4 93.4 66.5 17 17 A L H < S+ 0 0 16 -4,-3.3 -1,-0.2 2,-0.1 -3,-0.2 0.851 121.9 19.7 -44.3 -40.4 54.0 94.3 67.0 18 18 A N H <>S+ 0 0 70 -4,-1.3 5,-0.7 -5,-0.3 4,-0.4 0.933 119.8 47.9 -94.2 -71.4 53.6 94.0 70.8 19 19 A H H <5S+ 0 0 162 -4,-0.7 2,-0.2 -5,-0.4 -3,-0.1 0.430 94.8 83.5 -60.2 -6.8 50.6 92.0 72.0 20 20 A S T ><5S- 0 0 44 -4,-1.1 2,-2.2 -5,-0.1 3,-1.3 -0.498 105.9 -90.0 -92.4 169.7 51.1 89.0 69.8 21 21 A I T 3 5S+ 0 0 118 1,-0.3 4,-0.2 -2,-0.2 3,-0.2 0.001 104.5 105.1 -68.8 37.8 53.5 86.1 70.7 22 22 A M T >>5 + 0 0 13 -2,-2.2 4,-1.1 -4,-0.4 3,-1.0 0.795 58.7 70.4 -88.7 -33.8 55.9 88.4 68.7 23 23 A K H <> S+ 0 0 168 1,-0.2 4,-0.6 -3,-0.2 -1,-0.2 0.961 105.3 25.2 -46.5 -56.0 59.4 86.2 72.3 25 25 A A H <4>S+ 0 0 16 -3,-1.0 5,-1.5 -4,-0.2 6,-1.1 0.803 116.1 63.0 -81.5 -34.3 62.2 87.3 69.9 26 26 A Q H ><5S+ 0 0 48 -4,-1.1 3,-0.8 1,-0.2 -2,-0.2 0.905 110.3 38.6 -59.8 -45.3 62.0 91.1 70.3 27 27 A E H 3<5S+ 0 0 155 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.772 109.0 66.4 -75.9 -24.8 63.0 91.0 74.0 28 28 A N T 3<5S- 0 0 115 -4,-0.6 -1,-0.2 -5,-0.4 -2,-0.2 0.111 106.1-121.6 -84.9 21.5 65.4 88.2 73.2 29 29 A N T < 5S+ 0 0 149 -3,-0.8 -3,-0.2 2,-0.2 3,-0.1 0.641 84.5 115.9 46.6 17.9 67.8 90.4 71.1 30 30 A K S -a 7 0A 64 -2,-0.4 3,-1.5 -31,-0.2 -29,-0.2 -0.690 13.8-161.1 -82.4 108.5 56.9 106.1 58.1 38 38 A F G > S+ 0 0 2 -31,-1.5 3,-1.7 -2,-0.9 4,-0.3 0.648 80.5 76.3 -65.3 -19.4 57.3 106.4 54.4 39 39 A R G > S+ 0 0 128 -32,-0.3 3,-0.5 1,-0.3 -1,-0.3 0.583 79.2 77.0 -71.9 -6.3 56.0 110.0 54.2 40 40 A D G < S+ 0 0 122 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.574 93.1 50.1 -76.9 -11.6 59.5 111.0 55.5 41 41 A Y G < 0 0 37 -3,-1.7 -1,-0.2 -4,-0.1 -2,-0.2 0.470 360.0 360.0-106.3 -4.1 61.0 110.5 52.1 42 42 A A < 0 0 21 -3,-0.5 5,-0.2 -4,-0.3 7,-0.1 -0.256 360.0 360.0 -64.6 360.0 58.6 112.5 50.0 43 ! 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 44 44 A N 0 0 64 0, 0.0 -2,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 138.0 59.2 116.6 46.8 45 45 A K + 0 0 210 2,-0.1 2,-0.4 1,-0.1 -3,-0.0 0.891 360.0 36.2 -31.7 -64.9 57.2 119.8 46.4 46 46 A H S S- 0 0 77 2,-0.1 2,-2.4 1,-0.1 -1,-0.1 -0.795 95.1-122.7 -95.3 134.2 54.1 117.9 47.5 47 47 A N + 0 0 111 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.1 -0.236 68.1 128.3 -76.9 53.8 54.7 115.3 50.1 48 48 A Q - 0 0 98 -2,-2.4 -2,-0.1 2,-0.1 -3,-0.0 -0.851 48.7-164.7-111.3 147.7 53.3 112.5 48.0 49 49 A V S S+ 0 0 7 -2,-0.4 14,-2.5 -7,-0.1 2,-0.3 0.332 76.5 81.8-104.4 -0.0 55.0 109.2 47.3 50 50 A D E +E 62 0B 40 12,-0.2 2,-0.3 10,-0.0 12,-0.2 -0.723 55.6 163.6-108.0 147.3 52.4 108.8 44.5 51 51 A D E -E 61 0B 61 10,-1.5 10,-3.1 -2,-0.3 -2,-0.0 -0.992 38.4 -73.3-163.6 163.3 52.5 110.3 40.9 52 52 A Y - 0 0 179 -2,-0.3 2,-0.4 8,-0.2 8,-0.1 -0.169 46.7-110.1 -65.7 148.7 51.1 110.1 37.4 53 53 A P > - 0 0 31 0, 0.0 3,-1.8 0, 0.0 2,-0.2 -0.600 25.1-123.8 -81.2 127.1 51.9 107.3 34.9 54 54 A Y T 3 S+ 0 0 226 -2,-0.4 0, 0.0 1,-0.2 0, 0.0 -0.510 101.7 27.7 -64.4 139.7 54.0 108.1 31.9 55 55 A G T 3 S- 0 0 92 -2,-0.2 -1,-0.2 2,-0.0 2,-0.1 0.184 123.6 -92.2 92.4 -12.9 52.0 107.0 28.8 56 56 A G < + 0 0 54 -3,-1.8 2,-0.2 1,-0.1 3,-0.1 -0.195 55.5 161.7 94.2 166.2 48.7 107.6 30.6 57 57 A G - 0 0 60 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 -0.711 47.8-101.1 152.5 161.4 46.5 105.3 32.7 58 58 A Q S S+ 0 0 205 -2,-0.2 2,-0.2 -6,-0.1 -1,-0.1 0.664 94.8 60.6 -84.8 -16.4 43.7 105.7 35.2 59 59 A G S S- 0 0 19 55,-0.1 2,-0.2 -3,-0.1 -3,-0.0 -0.521 80.7-109.1-106.6 178.5 45.7 104.9 38.4 60 60 A M - 0 0 34 -2,-0.2 55,-0.5 -8,-0.1 54,-0.4 -0.654 26.4-136.4-101.8 159.8 48.6 106.5 40.1 61 61 A V E -E 51 0B 30 -10,-3.1 -10,-1.5 -2,-0.2 2,-0.3 -0.951 20.1-111.9-124.5 136.1 52.2 105.0 40.4 62 62 A L E -Ef 50 116B 0 53,-2.8 55,-1.6 -2,-0.4 -12,-0.2 -0.487 41.5-121.7 -64.6 121.7 54.5 104.8 43.3 63 63 A K > - 0 0 20 -14,-2.5 4,-0.8 -2,-0.3 -1,-0.1 -0.279 8.6-137.6 -63.5 146.7 57.5 107.1 42.6 64 64 A P H > S+ 0 0 23 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.939 90.8 64.9 -71.4 -46.0 61.0 105.6 42.5 65 65 A E H > S+ 0 0 119 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.882 100.5 47.0 -46.1 -57.8 62.9 108.3 44.5 66 66 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.947 114.0 49.1 -54.8 -46.0 61.3 108.0 47.8 67 67 A V H X S+ 0 0 0 -4,-0.8 4,-2.2 1,-0.2 -2,-0.2 0.915 111.2 48.3 -61.3 -46.9 61.6 104.2 47.8 68 68 A F H X S+ 0 0 71 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.885 112.5 50.1 -58.9 -40.0 65.3 104.3 46.9 69 69 A N H X S+ 0 0 81 -4,-2.5 4,-1.8 -5,-0.2 5,-0.3 0.916 108.4 51.8 -64.8 -43.9 66.0 106.9 49.6 70 70 A A H X S+ 0 0 0 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.907 109.5 50.0 -59.6 -41.7 64.2 104.8 52.2 71 71 A M H <>S+ 0 0 3 -4,-2.2 5,-1.9 -5,-0.2 -1,-0.2 0.807 106.7 59.0 -67.6 -28.7 66.3 101.8 51.2 72 72 A E H ><5S+ 0 0 139 -4,-1.3 3,-1.6 -3,-0.2 -2,-0.2 0.976 110.2 36.1 -63.6 -60.3 69.4 104.0 51.5 73 73 A D H 3<5S+ 0 0 83 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.697 110.1 63.7 -70.4 -19.9 69.2 105.1 55.2 74 74 A L T 3<5S- 0 0 22 -4,-1.4 -1,-0.3 -5,-0.3 3,-0.2 0.360 106.7-133.5 -80.4 3.7 67.7 101.7 56.1 75 75 A D T < 5 - 0 0 118 -3,-1.6 2,-0.4 1,-0.2 -3,-0.2 0.762 30.7-173.4 50.2 33.5 71.2 100.4 54.9 76 76 A V < - 0 0 37 -5,-1.9 -1,-0.2 1,-0.0 2,-0.1 -0.417 9.2-160.6 -59.5 111.2 69.6 97.7 52.9 77 77 A T > - 0 0 93 -2,-0.4 3,-1.5 -3,-0.2 2,-0.6 -0.354 32.2 -86.7 -86.1 173.0 72.7 95.7 51.8 78 78 A E T 3 S+ 0 0 194 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.755 124.5 44.5 -79.3 121.5 72.8 93.3 48.8 79 79 A Q T 3 S+ 0 0 174 1,-0.7 25,-0.5 -2,-0.6 2,-0.3 0.463 89.3 112.7 103.4 7.3 71.7 90.1 50.5 80 80 A A S < S- 0 0 5 -3,-1.5 -1,-0.7 24,-0.1 2,-0.5 -0.845 70.5-119.9 -96.5 149.1 68.9 91.9 52.3 81 81 A R E -c 106 0A 53 24,-3.1 26,-3.4 -2,-0.3 2,-0.6 -0.839 23.1-167.7-100.4 124.5 65.4 91.0 51.2 82 82 A V E -c 107 0A 4 -2,-0.5 44,-2.7 42,-0.2 45,-2.1 -0.939 11.5-165.4-112.5 114.7 63.0 93.6 49.8 83 83 A I E -cd 108 127A 0 24,-3.1 26,-3.1 -2,-0.6 2,-0.5 -0.877 9.8-162.4-111.6 130.3 59.5 92.4 49.5 84 84 A L E -cd 109 128A 0 43,-2.1 45,-2.4 -2,-0.5 2,-0.6 -0.925 20.5-132.6-110.3 127.3 56.7 94.0 47.5 85 85 A M E + d 0 129A 3 24,-1.4 45,-0.2 -2,-0.5 54,-0.1 -0.746 43.6 161.0 -82.2 118.9 53.1 93.1 48.3 86 86 A X E - 0 0 15 43,-2.1 3,-0.3 -2,-0.6 45,-0.1 -0.964 49.9-134.9-139.4 150.8 51.4 92.4 45.0 87 87 A P E S+ 0 0 82 0, 0.0 45,-0.1 0, 0.0 -1,-0.1 0.950 111.1 43.5 -73.6 -43.6 48.4 90.6 43.5 88 88 A Q E S+ 0 0 164 41,-0.1 42,-0.1 42,-0.1 40,-0.1 0.454 92.7 114.8 -82.0 6.4 50.4 88.9 40.7 89 89 A G E S- 0 0 7 -3,-0.3 40,-0.3 40,-0.2 43,-0.1 -0.191 86.5 -78.3 -67.9 163.5 53.2 88.0 43.1 90 90 A E E - d 0 129A 101 38,-1.8 40,-1.7 1,-0.1 -1,-0.2 -0.459 57.1-106.7 -58.1 126.5 53.9 84.4 43.9 91 91 A P E - d 0 130A 81 0, 0.0 40,-0.2 0, 0.0 -1,-0.1 -0.368 43.6-101.5 -56.7 137.6 51.3 83.3 46.4 92 92 A F + 0 0 41 38,-2.4 2,-0.3 4,-0.1 3,-0.0 -0.282 53.5 167.4 -60.3 144.5 53.0 83.0 49.8 93 93 A S > - 0 0 44 1,-0.1 4,-1.9 -3,-0.1 5,-0.1 -0.924 48.4 -98.4-150.9 173.0 53.9 79.5 50.9 94 94 A H H > S+ 0 0 137 -2,-0.3 4,-3.2 2,-0.2 5,-0.2 0.888 119.4 55.2 -65.6 -46.1 55.8 77.5 53.4 95 95 A Q H > S+ 0 0 109 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.896 113.3 46.5 -57.6 -33.4 58.8 76.8 51.2 96 96 A K H > S+ 0 0 14 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.868 109.4 52.1 -75.6 -36.8 58.9 80.6 50.9 97 97 A A H X S+ 0 0 3 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.927 111.7 48.6 -62.3 -44.0 58.4 81.1 54.7 98 98 A V H < S+ 0 0 42 -4,-3.2 4,-0.4 2,-0.2 -2,-0.2 0.935 110.2 50.3 -59.5 -50.1 61.4 78.8 55.2 99 99 A E H >< S+ 0 0 75 -4,-2.1 3,-0.9 -5,-0.2 4,-0.4 0.910 113.4 45.8 -57.2 -47.1 63.6 80.6 52.7 100 100 A L H >< S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.818 97.2 68.9 -67.5 -36.5 62.9 84.0 54.2 101 101 A S T 3< S+ 0 0 18 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.634 97.8 58.5 -60.7 -9.1 63.4 83.0 57.9 102 102 A K T < S+ 0 0 148 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.2 0.718 82.8 94.4 -92.7 -25.7 67.1 82.6 56.9 103 103 A A < - 0 0 19 -3,-1.3 3,-0.1 -4,-0.4 -23,-0.1 -0.360 69.6-141.4 -67.7 151.0 67.8 86.1 55.7 104 104 A D S S+ 0 0 127 -25,-0.5 -102,-1.1 1,-0.2 2,-0.3 0.456 82.9 29.6 -91.3 -3.6 69.3 88.5 58.2 105 105 A H E -b 2 0A 18 -26,-0.2 -24,-3.1 -104,-0.2 2,-0.4 -0.916 60.4-178.2-162.1 130.7 67.2 91.5 57.0 106 106 A I E -bc 3 81A 0 -104,-2.0 -102,-2.6 -2,-0.3 2,-0.4 -0.994 4.9-169.4-133.5 134.5 63.8 92.0 55.4 107 107 A V E -bc 4 82A 0 -26,-3.4 -24,-3.1 -2,-0.4 2,-0.5 -0.989 9.6-156.5-124.5 129.0 62.0 95.2 54.2 108 108 A F E -bc 5 83A 0 -104,-2.6 -102,-2.0 -2,-0.4 2,-0.9 -0.911 9.9-151.2-107.2 120.6 58.4 95.2 53.2 109 109 A I E +bc 6 84A 1 -26,-3.1 -24,-1.4 -2,-0.5 -102,-0.2 -0.817 25.9 178.2 -83.8 109.6 57.0 97.8 50.9 110 110 A C + 0 0 0 -104,-2.0 29,-1.2 -2,-0.9 -103,-0.2 0.833 35.9 102.8 -88.4 -34.9 53.4 97.8 52.2 111 111 A G - 0 0 9 -105,-0.6 2,-0.6 28,-0.2 -26,-0.1 -0.197 63.3-135.1 -59.7 135.7 51.4 100.4 50.3 112 112 A H + 0 0 57 25,-0.2 2,-0.3 -26,-0.0 -1,-0.1 -0.831 31.5 171.1 -92.7 121.5 49.0 99.2 47.6 113 113 A Y - 0 0 34 -2,-0.6 -52,-0.1 1,-0.0 3,-0.1 -0.891 47.8-119.5-128.0 153.4 49.2 101.3 44.5 114 114 A E S S+ 0 0 133 -54,-0.4 2,-0.3 -2,-0.3 -53,-0.2 0.630 100.9 9.8 -65.5 -13.5 47.7 100.8 41.1 115 115 A G - 0 0 17 -55,-0.5 -53,-2.8 2,-0.0 2,-0.4 -0.987 60.4-146.2-165.0 155.0 51.3 100.7 39.9 116 116 A Y B -f 62 0B 31 -2,-0.3 -53,-0.1 -55,-0.2 2,-0.1 -0.987 39.5-104.8-126.3 133.1 55.0 100.6 41.0 117 117 A D >> - 0 0 29 -55,-1.6 3,-1.6 -2,-0.4 4,-1.1 -0.372 30.3-131.4 -58.2 127.6 57.7 102.3 39.1 118 118 A E H 3> S+ 0 0 104 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.757 102.3 67.4 -55.6 -27.9 59.5 99.5 37.3 119 119 A R H 3> S+ 0 0 137 1,-0.2 4,-2.2 2,-0.2 5,-0.5 0.813 98.9 52.2 -64.8 -30.3 62.9 100.8 38.4 120 120 A I H <>>S+ 0 0 0 -3,-1.6 5,-2.6 3,-0.2 4,-1.4 0.883 110.7 47.9 -69.6 -40.4 62.0 99.9 42.0 121 121 A R H <5S+ 0 0 68 -4,-1.1 -2,-0.2 3,-0.2 -1,-0.2 0.903 117.8 40.1 -69.9 -38.6 61.1 96.4 40.8 122 122 A T H <5S+ 0 0 83 -4,-2.7 -2,-0.2 1,-0.1 -3,-0.2 0.893 128.8 25.9 -81.4 -34.8 64.3 95.9 38.8 123 123 A H H <5S+ 0 0 149 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.851 131.4 21.2-101.2 -31.0 66.7 97.4 41.2 124 124 A L T <5S+ 0 0 26 -4,-1.4 -42,-0.2 -5,-0.5 -3,-0.2 0.892 97.8 80.7-102.4 -54.4 65.4 97.2 44.7 125 125 A V < + 0 0 17 -5,-2.6 -42,-0.2 1,-0.1 3,-0.1 -0.363 41.5 177.1 -62.8 134.4 62.7 94.5 45.1 126 126 A T + 0 0 69 -44,-2.7 2,-0.4 1,-0.3 -43,-0.2 0.595 69.8 25.3-108.2 -23.6 63.9 90.9 45.5 127 127 A D E -d 83 0A 19 -45,-2.1 -43,-2.1 2,-0.0 2,-0.5 -0.998 59.1-158.6-144.9 141.2 60.6 89.1 46.0 128 128 A E E -d 84 0A 50 -2,-0.4 -38,-1.8 -45,-0.2 2,-0.4 -0.988 24.3-174.2-119.2 125.3 57.1 89.9 44.9 129 129 A 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35.3 68.4 79.5 170 182 A P - 0 0 73 0, 0.0 -2,-0.2 0, 0.0 8,-0.1 0.586 63.9-150.1 -85.1 162.7 32.5 68.2 80.2 171 183 A R S S+ 0 0 111 1,-0.2 7,-2.3 6,-0.1 2,-0.4 0.854 87.1 30.7 -59.7 -40.2 31.6 64.6 79.0 172 184 A E E +G 177 0C 102 5,-0.2 2,-0.4 3,-0.0 5,-0.2 -0.986 68.1 171.6-126.4 133.4 28.0 65.6 78.3 173 185 A F E > S-G 176 0C 129 3,-1.7 3,-1.9 -2,-0.4 -4,-0.0 -0.913 73.0 -23.9-146.9 108.1 26.9 69.1 77.3 174 186 A K T 3 S- 0 0 181 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 0.789 127.9 -49.6 63.1 30.0 23.5 70.0 76.1 175 187 A G T 3 S+ 0 0 51 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.469 112.3 124.1 86.4 4.4 22.9 66.3 75.2 176 188 A L E < -G 173 0C 121 -3,-1.9 -3,-1.7 0, 0.0 2,-0.4 -0.878 45.3-163.9-103.8 109.5 26.2 66.2 73.2 177 189 A T E -G 172 0C 61 -2,-0.7 -5,-0.2 -5,-0.2 -6,-0.1 -0.760 20.0-122.5-101.6 138.6 28.3 63.4 74.6 178 190 A V - 0 0 13 -7,-2.3 5,-0.1 -2,-0.4 -7,-0.0 -0.503 50.7 -88.3 -71.9 136.8 32.0 62.6 74.2 179 191 A P > - 0 0 30 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.293 35.4-129.4 -47.0 129.5 32.6 59.2 72.6 180 192 A D G > S+ 0 0 124 1,-0.3 3,-2.1 2,-0.2 4,-0.4 0.824 101.0 69.4 -53.1 -37.0 32.8 56.6 75.5 181 193 A V G > S+ 0 0 33 1,-0.3 3,-1.4 2,-0.2 5,-0.4 0.824 90.3 62.7 -55.1 -31.3 36.1 55.1 74.2 182 194 A L G < S+ 0 0 36 -3,-1.5 -1,-0.3 1,-0.3 3,-0.3 0.697 106.0 44.0 -70.9 -19.4 37.9 58.3 75.1 183 195 A L G < S+ 0 0 107 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.365 91.6 88.3-102.8 4.4 37.1 57.9 78.8 184 196 A S S < S- 0 0 66 -3,-1.4 -1,-0.1 -4,-0.4 -2,-0.1 0.628 84.7-135.5 -80.1 -15.5 37.9 54.2 78.9 185 197 A G + 0 0 52 -4,-0.3 2,-0.9 -3,-0.3 -3,-0.1 0.528 64.5 127.1 72.7 7.0 41.6 54.4 79.7 186 198 A N > - 0 0 74 -5,-0.4 4,-2.0 1,-0.2 -1,-0.2 -0.831 39.4-172.0-101.2 99.1 42.4 51.7 77.0 187 199 A H H > S+ 0 0 129 -2,-0.9 4,-2.6 2,-0.2 5,-0.2 0.823 80.5 56.6 -65.4 -32.3 45.0 53.3 74.9 188 200 A A H > S+ 0 0 75 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.931 112.8 45.2 -64.8 -38.9 45.1 50.7 72.1 189 201 A N H > S+ 0 0 90 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.864 112.1 50.5 -71.6 -35.1 41.3 51.3 71.7 190 202 A I H X S+ 0 0 8 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.922 112.8 46.5 -66.7 -47.1 41.6 55.1 71.8 191 203 A D H X S+ 0 0 97 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.923 113.7 48.2 -62.3 -44.4 44.4 55.0 69.2 192 204 A A H X S+ 0 0 47 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.915 111.9 49.8 -61.6 -45.8 42.4 52.6 66.9 193 205 A W H X S+ 0 0 47 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.932 110.7 49.0 -61.4 -43.8 39.3 54.7 67.2 194 206 A R H X S+ 0 0 80 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.910 110.1 52.4 -62.0 -39.2 41.1 57.9 66.3 195 207 A H H X S+ 0 0 53 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.935 109.3 49.3 -64.6 -40.6 42.7 56.2 63.4 196 208 A E H X S+ 0 0 74 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.914 109.4 50.9 -61.2 -46.5 39.3 55.1 62.2 197 209 A Q H X S+ 0 0 35 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.878 108.7 52.8 -59.5 -41.1 37.8 58.6 62.5 198 210 A K H X S+ 0 0 21 -4,-2.3 4,-2.0 2,-0.2 -36,-0.5 0.931 112.0 45.7 -60.1 -44.3 40.8 60.0 60.5 199 211 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.2 -2,-0.2 0.955 115.7 45.1 -62.2 -51.4 40.0 57.5 57.8 200 212 A I H X S+ 0 0 23 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.899 113.7 47.6 -62.8 -45.5 36.3 58.1 57.7 201 213 A R H X S+ 0 0 65 -4,-2.9 4,-2.7 2,-0.2 5,-0.4 0.909 113.4 48.7 -64.0 -40.9 36.5 61.8 57.8 202 214 A T H X S+ 0 0 0 -4,-2.0 4,-3.0 -5,-0.3 8,-0.3 0.937 111.0 51.8 -64.3 -42.6 39.1 61.9 55.1 203 215 A Y H < S+ 0 0 70 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.919 116.2 39.4 -59.4 -45.4 36.9 59.5 53.1 204 216 A N H < S+ 0 0 79 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.878 133.0 20.5 -74.0 -36.1 33.8 61.7 53.5 205 217 A K H < S+ 0 0 134 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.617 132.1 28.1-111.5 -20.9 35.5 65.2 53.1 206 218 A R >X + 0 0 101 -4,-3.0 3,-1.3 -5,-0.4 4,-1.1 -0.472 57.6 160.4-139.9 61.4 38.9 64.7 51.3 207 219 A P H 3> S+ 0 0 76 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.816 75.1 67.2 -54.5 -26.9 38.6 61.7 49.1 208 220 A D H 3> S+ 0 0 74 1,-0.2 4,-0.9 2,-0.2 -5,-0.1 0.912 98.2 52.0 -60.6 -35.0 41.5 63.1 47.1 209 221 A L H <4 S+ 0 0 33 -3,-1.3 3,-0.5 1,-0.2 -1,-0.2 0.877 104.7 55.5 -70.4 -30.9 43.7 62.4 50.2 210 222 A I H >< S+ 0 0 11 -4,-1.1 3,-2.1 -8,-0.3 5,-0.2 0.923 101.6 57.3 -66.0 -45.7 42.5 58.9 50.4 211 223 A E H 3< S+ 0 0 161 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.745 110.7 44.9 -56.6 -25.9 43.6 58.2 46.8 212 224 A K T 3< S+ 0 0 144 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.116 94.8 94.8-107.3 26.4 47.1 59.3 47.8 213 225 A Y S < S- 0 0 47 -3,-2.1 2,-1.7 -53,-0.0 -53,-0.1 -0.902 79.4-123.9-113.4 136.1 47.3 57.3 51.0 214 226 A P - 0 0 108 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 -0.626 36.3-154.5 -81.0 83.3 48.8 53.8 51.1 215 227 A L - 0 0 48 -2,-1.7 2,-0.1 -5,-0.2 -5,-0.0 -0.328 1.0-146.2 -63.1 132.9 45.8 52.0 52.6 216 228 A T > - 0 0 72 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.468 31.7-101.6 -90.5 171.0 46.5 48.8 54.5 217 229 A N H > S+ 0 0 132 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.915 125.3 52.0 -60.7 -38.7 44.0 45.9 54.4 218 230 A A H > S+ 0 0 63 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.878 106.6 53.3 -66.8 -35.8 42.7 46.9 57.8 219 231 A D H > S+ 0 0 7 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.918 108.5 49.0 -63.2 -43.5 42.2 50.4 56.6 220 232 A K H X S+ 0 0 111 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.852 109.1 53.5 -62.5 -35.6 40.1 49.1 53.6 221 233 A Q H X S+ 0 0 97 -4,-1.9 4,-2.6 -5,-0.2 5,-0.2 0.896 107.3 51.6 -67.9 -36.4 38.1 47.0 56.0 222 234 A I H X S+ 0 0 29 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.944 114.6 41.9 -63.1 -48.0 37.3 50.0 58.2 223 235 A L H X S+ 0 0 10 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.936 112.5 55.2 -64.4 -45.7 36.1 52.0 55.2 224 236 A E H X S+ 0 0 114 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.934 112.5 41.4 -55.2 -47.5 34.2 49.0 53.7 225 237 A R H X S+ 0 0 160 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.865 110.1 59.1 -75.4 -25.4 32.2 48.5 56.9 226 238 A Y H >X S+ 0 0 57 -4,-2.0 4,-1.1 -5,-0.2 3,-0.8 0.974 106.7 45.8 -64.0 -54.6 31.7 52.2 57.4 227 239 A K H 3X S+ 0 0 106 -4,-2.7 4,-1.3 1,-0.3 3,-0.4 0.843 110.5 53.9 -57.4 -32.1 30.0 52.5 54.0 228 240 A I H 3< S+ 0 0 117 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.819 103.8 57.4 -70.2 -28.4 27.9 49.4 54.8 229 241 A G H << S+ 0 0 59 -4,-1.7 -1,-0.2 -3,-0.8 -2,-0.2 0.742 104.1 52.2 -70.6 -26.4 26.8 51.1 58.0 230 242 A L H < 0 0 102 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.807 360.0 360.0 -76.7 -32.2 25.5 54.0 55.9 231 243 A K < 0 0 220 -4,-1.3 -3,-0.1 0, 0.0 -2,-0.1 0.931 360.0 360.0 44.3 360.0 23.4 51.6 53.8