==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 05-MAY-03 1P7P . COMPND 2 MOLECULE: METHIONYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.CREPIN,E.SCHMITT,Y.MECHULAM,P.B.SAMPSON,M.D.VAUGHAN, . 545 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22944.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 397 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 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 0.2 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 . 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 . 24 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 3.5 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 1 1 1 1 3 1 3 1 1 0 1 1 0 1 1 1 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 3 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 . 5 4 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 3 1 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 4 A A 0 0 126 0, 0.0 39,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 110.3 -14.6 4.7 31.1 2 5 A K - 0 0 83 282,-0.0 39,-2.8 1,-0.0 2,-0.6 -0.429 360.0-135.2 -75.5 151.7 -12.2 6.9 29.1 3 6 A K E -a 41 0A 63 280,-0.4 282,-3.4 37,-0.2 2,-0.4 -0.960 31.4-178.1-108.2 118.9 -10.1 5.3 26.4 4 7 A I E -ab 42 285A 1 37,-3.2 39,-2.5 -2,-0.6 2,-0.5 -0.973 20.9-166.3-127.4 133.3 -6.5 6.7 26.7 5 8 A L E -ab 43 286A 1 280,-3.0 282,-2.9 -2,-0.4 2,-0.4 -0.975 17.6-175.6-116.3 117.8 -3.4 6.1 24.6 6 9 A V E -ab 44 287A 0 37,-2.8 39,-3.4 -2,-0.5 2,-0.3 -0.934 1.7-177.1-117.6 138.2 -0.2 7.3 26.3 7 10 A T E -ab 45 288A 0 280,-2.1 282,-2.6 -2,-0.4 2,-0.3 -0.878 17.7-151.5-130.5 162.6 3.3 7.3 24.9 8 11 A C E - b 0 289A 0 37,-1.0 282,-0.2 -2,-0.3 39,-0.1 -0.863 49.3 -81.5-121.6 156.7 6.9 8.2 26.0 9 12 A A - 0 0 14 280,-0.7 38,-0.2 -2,-0.3 40,-0.1 -0.282 51.4-104.5 -59.7 147.9 9.4 9.3 23.4 10 13 A L - 0 0 16 36,-0.1 38,-0.2 38,-0.1 -1,-0.1 -0.647 35.8-126.9 -79.3 113.2 11.0 6.5 21.5 11 14 A P - 0 0 5 0, 0.0 38,-2.9 0, 0.0 2,-0.1 -0.339 27.0-109.2 -60.7 134.5 14.6 6.0 22.9 12 15 A Y B > -e 49 0B 61 36,-0.2 3,-0.8 1,-0.1 38,-0.2 -0.404 21.3-132.1 -65.2 139.9 17.2 6.0 20.2 13 16 A A T 3 S+ 0 0 0 36,-2.5 -1,-0.1 1,-0.2 60,-0.1 0.382 94.3 73.2 -76.0 5.5 18.7 2.5 19.6 14 17 A N T 3 S+ 0 0 55 35,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.122 95.0 46.2-108.4 23.6 22.3 3.7 19.7 15 18 A G S < S- 0 0 29 -3,-0.8 2,-0.1 -4,-0.0 62,-0.1 -0.993 80.6-103.0-159.7 154.0 22.6 4.4 23.4 16 19 A S - 0 0 26 -2,-0.3 2,-0.2 1,-0.1 -4,-0.1 -0.434 47.5 -96.3 -78.2 153.0 21.9 2.9 26.9 17 20 A I - 0 0 0 -2,-0.1 323,-2.7 322,-0.1 324,-0.5 -0.491 50.2-175.9 -68.7 132.8 19.0 4.2 28.9 18 21 A H B >> -F 339 0C 44 321,-0.3 4,-2.2 -2,-0.2 3,-0.6 -0.691 44.1 -83.6-123.7 179.1 20.1 6.8 31.5 19 22 A L H 3> S+ 0 0 0 319,-2.4 4,-1.6 1,-0.2 5,-0.1 0.758 124.3 60.8 -54.4 -27.5 18.5 8.9 34.3 20 23 A G H 3> S+ 0 0 17 318,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.941 106.8 44.4 -65.5 -47.5 17.3 11.4 31.7 21 24 A H H <> S+ 0 0 48 -3,-0.6 4,-2.1 1,-0.2 3,-0.4 0.928 109.8 57.7 -60.6 -44.9 15.2 8.8 30.0 22 25 A M H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.4 0.838 96.7 60.6 -58.6 -35.4 14.0 7.5 33.4 23 26 A L H X S+ 0 0 0 -4,-1.6 4,-2.2 -3,-0.2 -1,-0.2 0.937 110.7 42.6 -56.1 -46.1 12.5 10.8 34.4 24 27 A E H X S+ 0 0 15 -4,-1.1 4,-2.3 -3,-0.4 -2,-0.2 0.925 116.1 44.5 -66.5 -48.7 10.2 10.7 31.4 25 28 A H H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.825 115.5 48.8 -68.7 -31.8 9.2 7.0 31.6 26 29 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 5,-0.2 0.921 110.4 51.0 -72.7 -44.8 8.6 7.2 35.4 27 30 A Q H X S+ 0 0 2 -4,-2.2 4,-1.7 -5,-0.4 -2,-0.2 0.938 115.1 42.9 -57.8 -46.1 6.6 10.4 35.1 28 31 A A H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 -1,-0.2 0.910 112.2 53.1 -67.4 -42.0 4.4 8.8 32.4 29 32 A D H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.865 107.1 51.6 -62.7 -37.7 4.1 5.5 34.3 30 33 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.943 113.7 44.7 -64.0 -44.4 2.9 7.2 37.5 31 34 A W H X S+ 0 0 5 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.935 114.3 49.4 -63.7 -46.6 0.2 9.0 35.5 32 35 A V H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.898 109.9 49.7 -60.1 -44.4 -0.7 5.8 33.6 33 36 A R H X S+ 0 0 65 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.893 110.3 51.8 -65.0 -36.5 -1.0 3.7 36.8 34 37 A Y H X S+ 0 0 6 -4,-2.0 4,-1.5 -5,-0.2 -2,-0.2 0.946 108.5 50.5 -64.6 -45.5 -3.2 6.4 38.3 35 38 A Q H <>S+ 0 0 0 -4,-2.5 5,-1.8 1,-0.2 -1,-0.2 0.880 109.9 50.6 -59.6 -38.4 -5.5 6.3 35.3 36 39 A R H ><5S+ 0 0 78 -4,-2.2 3,-1.7 1,-0.2 -1,-0.2 0.885 105.9 56.3 -66.8 -36.6 -5.7 2.5 35.5 37 40 A M H 3<5S+ 0 0 38 -4,-2.0 472,-0.4 1,-0.3 -1,-0.2 0.817 102.7 55.4 -63.9 -29.8 -6.6 2.9 39.2 38 41 A R T 3<5S- 0 0 99 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.286 123.0-106.3 -87.3 11.5 -9.5 5.1 38.3 39 42 A G T < 5 + 0 0 55 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.574 68.3 144.8 80.5 13.2 -10.9 2.4 35.9 40 43 A H < - 0 0 43 -5,-1.8 2,-0.8 -39,-0.1 -1,-0.2 -0.414 58.1-108.9 -83.4 159.2 -10.0 3.8 32.5 41 44 A E E -a 3 0A 75 -39,-2.8 -37,-3.2 -2,-0.1 2,-0.4 -0.808 48.7-174.7 -86.1 112.1 -9.0 1.8 29.5 42 45 A V E -a 4 0A 13 -2,-0.8 2,-0.5 -39,-0.2 -37,-0.2 -0.920 22.9-169.5-118.7 138.7 -5.4 2.7 29.1 43 46 A N E -a 5 0A 4 -39,-2.5 -37,-2.8 -2,-0.4 2,-0.7 -0.935 8.3-164.5-127.0 104.9 -2.8 1.8 26.5 44 47 A F E -a 6 0A 0 -2,-0.5 45,-3.4 43,-0.3 46,-1.5 -0.826 19.6-175.1 -94.0 111.8 0.8 2.7 27.4 45 48 A I E +ac 7 90A 0 -39,-3.4 -37,-1.0 -2,-0.7 2,-0.3 -0.870 16.3 139.2-118.0 140.9 2.9 2.6 24.2 46 49 A C E + c 0 91A 0 44,-1.8 46,-2.3 -2,-0.4 2,-0.3 -0.897 12.9 174.7-157.8-174.9 6.5 3.0 23.4 47 50 A A E - c 0 92A 0 44,-0.3 2,-0.3 -2,-0.3 46,-0.3 -0.926 39.3 -80.0 173.9 167.3 9.3 1.5 21.2 48 51 A D E - c 0 93A 1 44,-1.6 46,-2.2 -2,-0.3 2,-1.0 -0.696 33.4-131.7 -88.7 140.0 12.9 1.9 20.2 49 52 A D B +e 12 0B 11 -38,-2.9 -36,-2.5 -2,-0.3 -35,-0.2 -0.835 38.5 169.3 -90.6 102.8 13.8 4.6 17.5 50 53 A A + 0 0 0 -2,-1.0 2,-0.2 -38,-0.2 -1,-0.1 0.326 33.4 88.0-106.9 8.9 16.0 2.4 15.3 51 54 A H + 0 0 0 198,-0.1 185,-0.2 4,-0.1 4,-0.1 -0.589 48.1 81.3-106.0 167.8 16.7 4.2 12.0 52 55 A G S > S- 0 0 1 183,-2.4 4,-2.2 -2,-0.2 5,-0.1 -0.322 76.4 -83.6 123.8 155.9 19.3 6.6 10.9 53 56 A T H > S+ 0 0 14 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.899 120.7 57.6 -59.5 -44.9 22.8 7.1 9.6 54 57 A P H > S+ 0 0 32 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.909 110.5 44.5 -54.2 -43.3 24.4 7.1 13.1 55 58 A I H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.899 111.4 53.3 -68.0 -41.8 22.9 3.6 13.6 56 59 A M H X S+ 0 0 11 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.941 112.5 43.7 -59.1 -49.4 24.0 2.4 10.2 57 60 A L H X S+ 0 0 8 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.905 110.2 54.2 -64.9 -43.9 27.6 3.4 10.7 58 61 A K H X S+ 0 0 78 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.915 108.5 50.1 -58.2 -43.2 27.9 2.1 14.2 59 62 A A H X>S+ 0 0 0 -4,-2.1 5,-2.0 1,-0.2 4,-0.8 0.936 109.5 51.7 -60.1 -45.7 26.7 -1.3 13.1 60 63 A Q H <5S+ 0 0 93 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.846 110.2 49.0 -59.6 -35.8 29.3 -1.2 10.3 61 64 A Q H <5S+ 0 0 151 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.931 110.8 48.6 -69.8 -46.5 32.0 -0.4 12.8 62 65 A L H <5S- 0 0 111 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.573 113.4-121.5 -69.8 -9.8 31.0 -3.2 15.2 63 66 A G T <5S+ 0 0 64 -4,-0.8 2,-0.3 1,-0.3 -3,-0.2 0.680 73.9 109.4 77.6 18.8 30.9 -5.6 12.2 64 67 A I S - 0 0 74 -2,-0.3 4,-2.1 1,-0.1 3,-0.2 -0.322 34.3-121.0 -66.2 150.3 24.0 -6.0 10.7 66 69 A P H > S+ 0 0 25 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.870 114.9 60.0 -60.9 -31.7 22.0 -3.0 11.9 67 70 A E H > S+ 0 0 96 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.913 105.6 45.1 -60.7 -45.9 19.2 -5.5 12.6 68 71 A Q H > S+ 0 0 89 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.921 113.6 50.3 -65.6 -43.5 21.4 -7.4 15.1 69 72 A M H X S+ 0 0 11 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.925 113.4 43.0 -61.8 -48.5 22.6 -4.2 16.8 70 73 A I H X S+ 0 0 14 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.848 110.6 57.7 -68.3 -32.1 19.2 -2.7 17.3 71 74 A G H X S+ 0 0 33 -4,-1.8 4,-1.7 -5,-0.3 -1,-0.2 0.923 109.0 45.3 -62.7 -41.6 17.8 -6.1 18.4 72 75 A E H X S+ 0 0 109 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.917 114.0 48.0 -68.2 -42.8 20.4 -6.2 21.1 73 76 A M H X S+ 0 0 22 -4,-2.3 4,-3.1 2,-0.2 -2,-0.2 0.861 107.7 56.3 -66.1 -35.2 19.8 -2.6 22.2 74 77 A S H X S+ 0 0 22 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.927 109.4 46.0 -61.5 -44.3 16.0 -3.2 22.2 75 78 A Q H X S+ 0 0 131 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.908 112.8 50.4 -64.9 -41.7 16.5 -6.0 24.7 76 79 A E H X S+ 0 0 70 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.953 111.6 47.8 -61.7 -50.1 18.8 -3.9 26.8 77 80 A H H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.920 112.6 48.2 -57.0 -46.4 16.4 -1.0 26.9 78 81 A Q H X S+ 0 0 64 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.817 108.2 54.0 -68.5 -28.8 13.4 -3.2 27.8 79 82 A T H X S+ 0 0 94 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.915 111.9 45.8 -69.5 -40.7 15.3 -5.0 30.6 80 83 A D H X S+ 0 0 13 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.952 113.8 46.7 -65.9 -50.6 16.2 -1.6 32.1 81 84 A F H ><>S+ 0 0 0 -4,-2.7 5,-2.0 1,-0.2 3,-0.8 0.890 110.8 54.1 -59.6 -37.7 12.6 -0.2 31.8 82 85 A A H ><5S+ 0 0 62 -4,-2.0 3,-1.5 1,-0.3 -1,-0.2 0.871 102.5 58.2 -62.6 -37.1 11.3 -3.5 33.3 83 86 A G H 3<5S+ 0 0 31 -4,-1.6 266,-0.3 1,-0.3 -1,-0.3 0.733 107.9 45.8 -65.5 -23.5 13.6 -3.0 36.2 84 87 A F T <<5S- 0 0 0 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.285 115.4-119.4-100.5 9.0 12.0 0.3 36.9 85 88 A N T < 5 + 0 0 32 -3,-1.5 2,-0.8 1,-0.2 -3,-0.2 0.870 44.2 175.0 55.9 44.2 8.5 -1.3 36.5 86 89 A I < - 0 0 10 -5,-2.0 2,-1.6 1,-0.1 -1,-0.2 -0.747 26.7-141.9 -81.2 112.8 7.5 0.9 33.6 87 90 A S + 0 0 22 -2,-0.8 -43,-0.3 -3,-0.1 -1,-0.1 -0.247 29.6 173.0 -77.1 50.6 4.1 -0.7 32.8 88 91 A Y - 0 0 41 -2,-1.6 -43,-0.2 1,-0.2 3,-0.2 -0.206 29.8-154.4 -58.1 147.0 4.0 -0.6 29.0 89 92 A D S S+ 0 0 48 -45,-3.4 2,-0.3 1,-0.4 -44,-0.2 0.665 87.0 7.0 -91.0 -21.6 1.2 -2.4 27.3 90 93 A N E -c 45 0A 12 -46,-1.5 -44,-1.8 2,-0.0 2,-0.5 -0.934 56.1-171.4-162.2 135.2 3.5 -2.6 24.3 91 94 A Y E +c 46 0A 19 -2,-0.3 -44,-0.3 -46,-0.2 -46,-0.1 -0.948 31.0 154.1-127.7 106.8 7.1 -1.8 23.5 92 95 A H E -c 47 0A 35 -46,-2.3 -44,-1.6 -2,-0.5 2,-0.3 0.090 35.3-103.4-109.9-142.0 7.8 -2.2 19.7 93 96 A S E -c 48 0A 21 -46,-0.3 6,-0.3 163,-0.1 -44,-0.2 -0.991 12.7-131.5-153.5 149.0 10.3 -0.7 17.2 94 97 A T S S+ 0 0 0 -46,-2.2 2,-1.3 -2,-0.3 -45,-0.1 0.716 104.1 72.7 -72.8 -19.6 10.2 1.9 14.5 95 98 A H S S+ 0 0 49 -47,-0.3 2,-0.3 4,-0.1 -1,-0.2 -0.707 80.0 107.5 -95.7 82.5 11.9 -0.8 12.4 96 99 A S S > S- 0 0 18 -2,-1.3 4,-2.3 1,-0.1 5,-0.1 -0.962 80.7-110.4-151.6 162.9 8.8 -3.0 11.9 97 100 A E H > S+ 0 0 109 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.874 117.3 55.8 -67.1 -36.3 6.3 -3.9 9.2 98 101 A E H > S+ 0 0 31 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.931 111.5 42.7 -62.0 -44.6 3.6 -2.0 11.0 99 102 A N H > S+ 0 0 0 -6,-0.3 4,-2.5 2,-0.2 5,-0.2 0.881 112.0 54.7 -70.4 -36.3 5.7 1.2 10.9 100 103 A R H X S+ 0 0 61 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.956 112.0 43.2 -61.2 -48.2 6.8 0.6 7.4 101 104 A Q H X S+ 0 0 104 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.904 115.8 47.4 -65.5 -40.9 3.2 0.3 6.1 102 105 A L H X S+ 0 0 10 -4,-2.2 4,-2.7 -5,-0.2 5,-0.2 0.864 111.7 50.7 -69.1 -35.2 2.0 3.3 8.2 103 106 A S H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.916 113.0 45.6 -68.0 -41.8 4.9 5.5 7.1 104 107 A E H X S+ 0 0 69 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.883 114.0 50.5 -67.2 -37.5 4.2 4.6 3.4 105 108 A L H X S+ 0 0 61 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.963 112.7 43.8 -63.9 -54.4 0.5 5.2 3.9 106 109 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.902 114.5 51.1 -59.5 -41.8 0.9 8.6 5.5 107 110 A Y H X S+ 0 0 12 -4,-2.3 4,-2.8 -5,-0.2 -1,-0.2 0.941 110.5 48.2 -61.5 -47.5 3.5 9.6 3.0 108 111 A S H X S+ 0 0 55 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.889 112.7 48.7 -60.8 -40.4 1.2 8.6 0.1 109 112 A R H X S+ 0 0 76 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.904 112.4 47.9 -66.9 -40.8 -1.7 10.5 1.6 110 113 A L H <>S+ 0 0 1 -4,-2.5 5,-3.4 2,-0.2 6,-0.4 0.902 115.1 45.8 -65.6 -40.7 0.5 13.6 2.1 111 114 A K H ><5S+ 0 0 108 -4,-2.8 3,-1.8 4,-0.2 5,-0.3 0.944 112.9 49.3 -66.0 -48.0 1.8 13.4 -1.4 112 115 A E H 3<5S+ 0 0 160 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.839 109.8 52.8 -59.7 -34.6 -1.7 12.8 -2.8 113 116 A N T 3<5S- 0 0 86 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.403 121.3-109.1 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18 0C 84 -2,-0.5 4,-2.4 -321,-0.3 -321,-0.3 -0.554 21.9-123.8 -84.1 151.4 22.7 4.7 33.4 340 343 A A H > S+ 0 0 0 -323,-2.7 4,-1.8 1,-0.2 -322,-0.1 0.919 113.1 51.9 -59.4 -44.7 19.4 3.1 34.4 341 344 A S H > S+ 0 0 41 -324,-0.5 4,-0.6 1,-0.2 -1,-0.2 0.920 109.9 49.0 -59.5 -44.1 21.1 -0.3 34.6 342 345 A T H >> S+ 0 0 28 1,-0.2 3,-1.4 2,-0.2 4,-0.7 0.914 105.8 57.4 -62.5 -43.0 23.9 1.1 36.9 343 346 A W H >X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.3 3,-1.5 0.908 101.7 55.9 -54.0 -44.0 21.4 2.7 39.2 344 347 A L H 3< S+ 0 0 53 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.660 96.9 63.6 -66.2 -16.5 19.7 -0.6 39.8 345 348 A N H << S+ 0 0 129 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.720 118.2 27.0 -76.9 -21.7 23.0 -2.1 41.0 346 349 A H H << S+ 0 0 50 -3,-1.5 2,-0.3 -4,-0.7 -2,-0.2 0.768 127.8 18.2-109.8 -38.5 22.9 0.4 43.9 347 350 A F S < S- 0 0 11 -4,-2.8 -1,-0.2 184,-0.0 2,-0.1 -0.884 76.3-104.6-133.9 164.9 19.3 1.3 44.7 348 351 A D > - 0 0 58 -2,-0.3 4,-0.8 1,-0.1 3,-0.1 -0.342 33.3-112.0 -83.3 172.5 15.9 -0.0 44.0 349 352 A A H > S+ 0 0 7 -266,-0.3 4,-2.6 1,-0.2 3,-0.4 0.897 110.9 63.4 -71.0 -41.8 13.5 1.5 41.4 350 353 A D H > S+ 0 0 1 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.818 95.8 59.3 -53.3 -37.1 11.0 2.8 44.0 351 354 A S H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.947 111.9 38.2 -60.6 -48.6 13.6 5.2 45.5 352 355 A L H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.4 5,-0.3 0.907 114.2 55.5 -69.3 -41.1 14.2 7.0 42.2 353 356 A R H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.940 111.5 44.9 -56.4 -46.4 10.5 6.8 41.3 354 357 A Y H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -1,-0.2 0.932 112.5 50.0 -64.0 -46.5 9.6 8.5 44.6 355 358 A Y H X S+ 0 0 2 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.937 113.4 44.5 -58.7 -51.7 12.3 11.2 44.4 356 359 A Y H >X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 3,-0.7 0.913 113.4 51.9 -58.4 -45.2 11.4 12.3 40.8 357 360 A T H 3< S+ 0 0 0 -4,-2.1 81,-0.3 -5,-0.3 -1,-0.2 0.879 104.3 56.2 -61.9 -37.5 7.7 12.2 41.7 358 361 A A H 3< S+ 0 0 8 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.755 116.0 37.9 -66.3 -23.3 8.2 14.4 44.7 359 362 A K H << S+ 0 0 78 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.578 94.7 103.5-103.6 -12.4 9.9 17.1 42.5 360 363 A L < + 0 0 4 -4,-1.5 75,-3.1 -3,-0.2 76,-0.3 -0.361 40.6 166.4 -75.0 151.8 7.7 16.8 39.3 361 364 A S - 0 0 31 2,-0.4 72,-0.2 73,-0.2 -2,-0.0 -0.822 53.0 -89.9-146.5-175.6 5.0 19.3 38.4 362 365 A S S S+ 0 0 30 -2,-0.2 -43,-0.2 -42,-0.0 2,-0.1 0.425 99.5 88.6 -83.9 1.2 2.9 20.2 35.4 363 366 A R S S- 0 0 110 69,-0.1 -2,-0.4 -155,-0.1 -42,-0.3 -0.466 84.7-119.5 -95.1 169.9 5.6 22.7 34.3 364 367 A I + 0 0 18 -44,-0.2 -42,-0.2 -2,-0.1 -72,-0.1 0.158 62.8 137.3 -95.9 19.4 8.6 22.0 32.0 365 368 A D - 0 0 74 -44,-0.2 -44,-1.0 1,-0.1 -4,-0.2 -0.264 62.7 -94.6 -65.9 150.1 11.2 23.0 34.6 366 369 A D - 0 0 79 -45,-0.2 2,-0.5 -46,-0.1 -43,-0.2 -0.278 34.4-134.4 -63.1 150.0 14.4 20.9 35.0 367 370 A I E -p 323 0I 8 -45,-2.9 -43,-2.3 -3,-0.1 2,-0.5 -0.944 16.8-147.9-111.0 123.8 14.3 18.2 37.7 368 371 A D E -p 324 0I 34 -2,-0.5 2,-1.1 -45,-0.2 -43,-0.2 -0.811 8.6-158.6-100.8 125.4 17.3 18.0 40.0 369 372 A L E -p 325 0I 0 -45,-3.4 -43,-1.9 -2,-0.5 2,-0.8 -0.792 13.8-174.0 -97.1 92.0 18.6 14.8 41.5 370 373 A N > - 0 0 52 -2,-1.1 4,-2.5 -45,-0.2 5,-0.1 -0.817 13.4-154.3 -87.3 114.0 20.6 16.0 44.5 371 374 A L H > S+ 0 0 3 -2,-0.8 4,-1.9 2,-0.2 -1,-0.2 0.845 92.1 51.3 -60.4 -37.0 22.2 12.8 45.8 372 375 A E H > S+ 0 0 104 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.954 114.0 44.8 -63.5 -48.1 22.6 14.1 49.3 373 376 A D H > S+ 0 0 59 1,-0.2 4,-3.4 2,-0.2 5,-0.3 0.843 106.5 62.2 -63.2 -35.1 18.9 15.1 49.3 374 377 A F H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.950 105.9 44.2 -56.4 -52.4 18.0 11.8 47.7 375 378 A V H X S+ 0 0 5 -4,-1.9 4,-2.0 1,-0.2 156,-0.3 0.936 116.7 46.7 -59.2 -47.3 19.3 9.8 50.7 376 379 A Q H X S+ 0 0 107 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.911 114.1 46.2 -62.7 -44.7 17.6 12.2 53.2 377 380 A R H X>S+ 0 0 70 -4,-3.4 4,-2.9 2,-0.2 5,-0.6 0.894 112.2 49.0 -67.8 -42.4 14.3 12.3 51.5 378 381 A V H X>S+ 0 0 0 -4,-2.4 5,-1.8 -5,-0.3 4,-1.2 0.940 117.2 41.7 -63.5 -46.7 13.9 8.5 50.9 379 382 A N H <>S+ 0 0 3 -4,-2.0 5,-2.7 -5,-0.3 -2,-0.2 0.929 119.4 44.6 -65.8 -45.1 14.8 7.8 54.5 380 383 A A H <5S+ 0 0 41 -4,-2.6 -2,-0.2 -5,-0.3 -3,-0.2 0.939 127.0 25.7 -65.2 -49.2 12.7 10.6 55.9 381 384 A D H X>S+ 0 0 2 -4,-2.9 5,-2.2 -5,-0.2 4,-0.7 0.945 130.0 31.2 -84.1 -55.6 9.6 10.1 53.8 382 385 A I T >> S+ 0 0 0 -3,-1.1 4,-1.5 -5,-0.3 3,-0.3 0.709 102.6 71.6-116.8 -31.1 2.2 -1.3 64.6 394 397 A A H X S+ 0 0 2 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.866 91.7 61.8 -56.5 -42.7 2.4 -4.7 62.8 395 398 A G H X S+ 0 0 40 -4,-0.6 4,-2.8 -5,-0.2 5,-0.3 0.918 105.1 45.0 -51.5 -51.9 4.5 -6.3 65.5 396 399 A F H >>S+ 0 0 61 -3,-0.3 4,-2.5 1,-0.2 5,-0.7 0.887 114.1 50.5 -62.2 -39.6 2.0 -5.9 68.3 397 400 A I H X5S+ 0 0 0 -4,-1.5 6,-2.3 3,-0.2 4,-1.4 0.943 115.4 41.1 -64.5 -47.9 -0.9 -7.0 66.0 398 401 A N H <5S+ 0 0 35 -4,-2.9 4,-0.4 4,-0.2 -2,-0.2 0.905 124.5 35.9 -68.5 -41.8 1.0 -10.2 64.9 399 402 A K H <5S+ 0 0 191 -4,-2.8 -2,-0.2 -5,-0.3 -3,-0.2 0.850 129.5 28.4 -82.2 -35.9 2.4 -11.1 68.3 400 403 A R H <5S+ 0 0 90 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.717 130.5 31.4 -98.4 -25.5 -0.4 -10.0 70.7 401 404 A F S >< + 0 0 46 1,-0.1 4,-2.0 62,-0.1 -1,-0.3 -0.695 65.6 174.2-134.2 81.0 -10.6 7.3 65.5 412 415 A P H > S+ 0 0 81 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.859 81.7 54.9 -53.3 -41.7 -13.3 7.5 62.7 413 416 A Q H > S+ 0 0 161 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.917 107.2 49.1 -61.0 -45.7 -12.9 11.3 62.3 414 417 A L H > S+ 0 0 17 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.920 111.0 51.1 -60.3 -42.0 -9.2 11.0 61.7 415 418 A Y H X S+ 0 0 10 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.898 106.8 53.3 -62.8 -40.6 -9.9 8.3 59.1 416 419 A K H X S+ 0 0 117 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.863 103.0 57.9 -63.2 -35.0 -12.4 10.4 57.4 417 420 A T H X S+ 0 0 67 -4,-1.8 4,-0.7 1,-0.2 -1,-0.2 0.912 109.1 46.7 -60.1 -40.4 -9.8 13.2 57.1 418 421 A F H >< S+ 0 0 0 -4,-1.5 3,-0.7 2,-0.2 -2,-0.2 0.931 115.2 42.5 -67.9 -47.0 -7.6 10.7 55.2 419 422 A T H >< S+ 0 0 11 -4,-2.4 3,-1.6 1,-0.2 4,-0.3 0.845 107.2 62.8 -69.8 -31.6 -10.3 9.5 52.9 420 423 A D H >< S+ 0 0 90 -4,-2.9 3,-0.6 1,-0.3 4,-0.4 0.747 95.1 62.6 -62.7 -24.4 -11.6 13.0 52.3 421 424 A A T S+ 0 0 12 -3,-1.6 4,-3.0 1,-0.2 5,-0.3 0.891 82.9 55.5 -57.8 -41.3 -8.6 11.4 48.0 423 426 A E H <> S+ 0 0 143 -3,-0.6 4,-1.8 -4,-0.3 -1,-0.2 0.939 113.1 38.6 -58.9 -50.7 -10.3 14.0 45.7 424 427 A V H > S+ 0 0 45 -4,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.905 117.8 49.7 -68.6 -41.3 -7.5 16.6 45.9 425 428 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.936 111.9 47.6 -64.0 -44.9 -4.7 14.0 45.8 426 429 A G H X S+ 0 0 1 -4,-3.0 4,-3.0 -5,-0.3 -1,-0.2 0.880 110.0 53.2 -63.2 -37.3 -6.3 12.3 42.8 427 430 A E H X S+ 0 0 104 -4,-1.8 4,-2.7 -5,-0.3 6,-0.3 0.836 107.4 52.2 -66.2 -31.8 -6.7 15.6 41.0 428 431 A A H <>S+ 0 0 3 -4,-1.7 5,-2.1 2,-0.2 4,-0.4 0.901 111.9 45.1 -70.8 -40.9 -3.0 16.3 41.6 429 432 A W H ><5S+ 0 0 0 -4,-2.1 3,-1.1 3,-0.2 -2,-0.2 0.942 114.7 49.9 -65.1 -46.9 -2.1 13.0 40.0 430 433 A E H 3<5S+ 0 0 68 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.917 113.5 43.9 -56.8 -47.7 -4.5 13.7 37.2 431 434 A S T 3<5S- 0 0 50 -4,-2.7 -1,-0.3 -5,-0.1 -2,-0.2 0.409 114.0-115.9 -80.8 1.2 -3.2 17.2 36.6 432 435 A R T < 5S+ 0 0 27 -3,-1.1 2,-1.8 -4,-0.4 3,-0.3 0.660 71.4 139.0 72.7 16.2 0.4 16.0 36.8 433 436 A E >< + 0 0 61 -5,-2.1 4,-2.0 -6,-0.3 -1,-0.2 -0.546 19.2 159.8 -88.5 67.6 1.1 18.1 39.9 434 437 A F H > + 0 0 0 -2,-1.8 4,-2.7 1,-0.2 5,-0.2 0.914 66.7 55.9 -58.7 -46.6 3.0 15.2 41.4 435 438 A G H > S+ 0 0 5 -75,-3.1 4,-2.4 -3,-0.3 -1,-0.2 0.888 108.1 49.6 -54.6 -41.1 4.9 17.3 43.8 436 439 A K H > S+ 0 0 84 -76,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.927 109.4 50.8 -64.3 -46.1 1.6 18.6 45.2 437 440 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.917 111.5 48.2 -58.0 -45.4 0.2 15.1 45.6 438 441 A V H X S+ 0 0 0 -4,-2.7 4,-3.1 -81,-0.3 5,-0.3 0.921 109.7 51.9 -63.1 -43.8 3.3 14.0 47.4 439 442 A R H X S+ 0 0 157 -4,-2.4 4,-1.8 -5,-0.2 -2,-0.2 0.927 112.3 46.2 -58.7 -44.1 3.2 17.0 49.8 440 443 A E H X S+ 0 0 61 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.908 113.2 49.3 -64.5 -42.8 -0.4 16.3 50.6 441 444 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.935 112.7 46.1 -63.7 -45.4 0.3 12.6 51.1 442 445 A M H X S+ 0 0 7 -4,-3.1 4,-2.5 2,-0.2 -1,-0.2 0.812 107.3 58.2 -68.4 -28.2 3.3 13.3 53.4 443 446 A A H X S+ 0 0 47 -4,-1.8 4,-1.8 -5,-0.3 -1,-0.2 0.904 108.9 46.1 -65.7 -39.1 1.2 15.8 55.3 444 447 A L H X S+ 0 0 6 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.895 108.7 56.2 -68.2 -38.9 -1.2 13.0 56.0 445 448 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.927 107.3 48.2 -58.8 -44.8 1.7 10.8 56.9 446 449 A D H X S+ 0 0 59 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.896 110.9 51.5 -62.1 -40.1 2.8 13.3 59.6 447 450 A L H X S+ 0 0 51 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.900 110.0 49.7 -62.7 -41.6 -0.7 13.4 60.9 448 451 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.920 112.0 46.9 -64.9 -43.7 -0.8 9.7 61.1 449 452 A N H X S+ 0 0 15 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.824 108.9 54.6 -69.3 -30.1 2.5 9.5 63.0 450 453 A R H X S+ 0 0 133 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.900 106.5 53.4 -68.6 -38.4 1.4 12.3 65.4 451 454 A Y H X S+ 0 0 9 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.943 111.2 44.7 -58.8 -49.6 -1.7 10.1 66.1 452 455 A V H X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.906 112.7 51.2 -62.9 -42.7 0.4 7.1 67.0 453 456 A D H < S+ 0 0 84 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.915 109.0 52.1 -60.3 -42.0 2.8 9.3 69.0 454 457 A E H < S+ 0 0 130 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.839 112.7 43.9 -63.2 -35.1 -0.2 10.7 70.9 455 458 A Q H < S- 0 0 78 -4,-1.7 5,-0.3 -5,-0.2 -1,-0.2 0.672 94.4-153.4 -84.0 -18.4 -1.5 7.2 71.7 456 459 A A >X - 0 0 18 -4,-1.5 4,-2.2 -3,-0.2 3,-1.9 0.917 14.6-173.9 44.6 65.2 2.0 6.0 72.7 457 460 A P H 3> S+ 0 0 3 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.786 81.6 64.3 -58.6 -25.9 1.5 2.3 71.9 458 461 A W H 34 S+ 0 0 142 2,-0.2 4,-0.4 1,-0.2 -2,-0.1 0.776 109.4 40.3 -68.4 -23.2 5.0 1.7 73.3 459 462 A V H X4 S+ 0 0 41 -3,-1.9 3,-1.0 2,-0.2 4,-0.3 0.892 114.4 50.0 -87.3 -49.2 3.6 2.8 76.7 460 463 A V H >< S+ 0 0 5 -4,-2.2 3,-1.7 -5,-0.3 6,-0.3 0.861 101.8 65.1 -57.3 -38.0 0.2 1.1 76.4 461 464 A A T 3< S+ 0 0 19 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.823 103.2 46.1 -56.3 -34.7 1.9 -2.1 75.5 462 465 A K T < S+ 0 0 170 -3,-1.0 2,-0.5 -4,-0.4 -1,-0.3 0.370 94.2 95.4 -92.4 5.1 3.5 -2.4 79.0 463 466 A Q S X S- 0 0 80 -3,-1.7 3,-1.5 -4,-0.3 4,-0.1 -0.853 79.8-110.5-105.0 129.8 0.4 -1.5 81.0 464 467 A E T 3 S+ 0 0 103 -2,-0.5 -2,-0.1 1,-0.2 -1,-0.0 -0.205 94.9 8.3 -57.2 135.5 -1.9 -4.2 82.5 465 468 A G T 3 S+ 0 0 69 1,-0.1 3,-0.4 3,-0.0 -1,-0.2 0.500 93.6 110.0 74.7 5.4 -5.3 -4.6 81.0 466 469 A R <> + 0 0 77 -3,-1.5 4,-2.4 -6,-0.3 5,-0.2 0.205 35.8 113.5 -96.5 16.7 -4.8 -2.3 78.1 467 470 A D H > S+ 0 0 74 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.906 76.0 51.8 -52.3 -47.8 -4.7 -5.1 75.4 468 471 A A H > S+ 0 0 66 -3,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.916 110.9 47.3 -56.7 -47.0 -7.9 -3.8 73.9 469 472 A D H > S+ 0 0 70 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.866 109.8 53.8 -64.3 -37.8 -6.6 -0.3 73.5 470 473 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.953 109.5 46.3 -62.8 -49.3 -3.3 -1.5 72.1 471 474 A Q H X S+ 0 0 45 -4,-2.4 4,-2.1 1,-0.2 -65,-0.5 0.894 113.5 51.5 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