==== 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 (METHYLTRANSFERASE) 05-APR-93 2TDD . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR K.M.PERRY,C.W.CARRERAS,L.C.CHANG,D.V.SANTI,R.M.STROUD . 316 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15461.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 12.3 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 2 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 . 33 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 1 1 1 0 0 1 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 PARALLEL BRIDGES PER LADDER . 1 1 2 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 0 143 0, 0.0 3,-0.6 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 171.2 4.4 27.9 -44.8 2 2 A L T 3 + 0 0 30 1,-0.2 2,-2.1 2,-0.1 4,-0.2 0.995 360.0 44.8 -78.4 -62.3 3.8 31.7 -44.9 3 3 A E T 3> S+ 0 0 7 1,-0.2 4,-1.2 43,-0.2 3,-0.3 0.185 83.0 105.2 -75.5 37.4 6.9 33.2 -46.5 4 4 A Q H <> + 0 0 61 -2,-2.1 4,-2.3 -3,-0.6 5,-0.2 0.848 63.4 66.4 -89.5 -31.2 7.0 30.6 -49.2 5 5 A P H > S+ 0 0 37 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.824 108.3 48.7 -39.7 -32.8 5.7 32.8 -52.2 6 6 A Y H > S+ 0 0 0 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.885 106.5 48.7 -79.3 -52.1 9.0 34.5 -51.6 7 7 A L H X S+ 0 0 4 -4,-1.2 4,-2.6 1,-0.2 5,-0.2 0.951 113.7 50.9 -58.3 -42.5 11.4 31.7 -51.4 8 8 A D H X S+ 0 0 70 -4,-2.3 4,-3.1 1,-0.2 -1,-0.2 0.848 104.1 57.0 -59.9 -41.0 9.8 30.5 -54.6 9 9 A L H X S+ 0 0 0 -4,-1.2 4,-2.2 -5,-0.2 -1,-0.2 0.946 109.6 45.7 -53.2 -51.1 10.2 33.9 -56.2 10 10 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.949 111.2 51.8 -66.9 -44.0 14.0 33.7 -55.6 11 11 A K H X S+ 0 0 100 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.961 112.2 47.9 -53.3 -43.1 14.0 30.1 -56.9 12 12 A K H X>S+ 0 0 74 -4,-3.1 4,-2.3 1,-0.2 5,-1.3 0.850 105.8 55.1 -75.0 -27.9 12.2 31.4 -60.0 13 13 A V H <5S+ 0 0 0 -4,-2.2 -1,-0.2 3,-0.2 -2,-0.2 0.891 114.3 44.2 -67.4 -38.1 14.6 34.4 -60.6 14 14 A L H <5S+ 0 0 51 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.982 120.5 38.3 -68.3 -55.1 17.3 31.8 -60.6 15 15 A D H <5S+ 0 0 151 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.905 134.8 16.4 -69.0 -55.1 15.6 29.2 -62.8 16 16 A E T <5S+ 0 0 121 -4,-2.3 -3,-0.2 -5,-0.1 -1,-0.2 0.593 96.1 135.0 -90.8 -14.8 13.7 31.2 -65.5 17 17 A G < - 0 0 14 -5,-1.3 14,-0.2 12,-0.1 2,-0.1 0.025 47.6-145.8 -49.5 116.9 15.8 34.4 -64.8 18 18 A H E -A 30 0A 89 12,-1.5 12,-2.3 11,-0.1 2,-0.6 -0.459 24.2-111.3 -72.2 136.9 17.0 36.2 -67.8 19 19 A F E -A 29 0A 113 10,-0.2 10,-0.2 -2,-0.1 -1,-0.1 -0.706 42.6-164.8 -78.3 125.6 20.6 38.0 -67.3 20 20 A K E -A 28 0A 62 8,-3.5 8,-1.2 -2,-0.6 2,-0.2 -0.705 27.7-138.9-109.1 141.3 20.3 41.8 -67.3 21 21 A P + 0 0 85 0, 0.0 2,-0.3 0, 0.0 3,-0.1 -0.520 43.3 177.9 -56.3 157.8 22.3 44.9 -67.7 22 22 A D > - 0 0 24 -2,-0.2 3,-1.0 1,-0.2 6,-0.0 -0.993 43.8 -95.9-161.5 172.3 21.0 47.4 -65.1 23 23 A R T 3 S+ 0 0 220 -2,-0.3 -1,-0.2 1,-0.2 0, 0.0 0.988 123.5 39.8 -61.6 -56.4 21.4 51.0 -63.5 24 24 A T T 3 S- 0 0 64 -3,-0.1 -1,-0.2 1,-0.1 0, 0.0 0.368 98.6-158.2 -71.5 12.3 23.6 49.8 -60.4 25 25 A H < + 0 0 97 -3,-1.0 -1,-0.1 1,-0.2 3,-0.1 0.395 60.6 116.8 -29.5 86.9 25.4 47.4 -62.8 26 26 A T S S- 0 0 69 1,-0.3 2,-0.2 -5,-0.0 -1,-0.2 0.642 91.1-102.2 -98.1 -41.3 26.9 44.7 -60.8 27 27 A G - 0 0 0 2,-0.0 235,-0.7 235,-0.0 -1,-0.3 -0.649 37.6-137.0 129.1 166.3 24.5 42.7 -63.0 28 28 A T E -AB 20 261A 0 -8,-1.2 -8,-3.5 233,-0.2 2,-0.6 -0.948 14.4-141.6-158.5 131.2 21.1 41.1 -62.3 29 29 A Y E -AB 19 260A 74 231,-2.9 231,-3.3 -2,-0.3 2,-0.3 -0.876 44.3-178.5 -85.1 122.7 19.0 37.9 -63.0 30 30 A S E -AB 18 259A 4 -12,-2.3 -12,-1.5 -2,-0.6 2,-0.3 -0.955 26.7-167.9-123.9 144.9 15.5 39.4 -63.6 31 31 A I E - B 0 258A 3 227,-2.3 227,-0.7 -2,-0.3 2,-0.4 -0.794 22.5-134.5-112.8 169.3 12.0 38.2 -64.4 32 32 A F E S+ B 0 257A 146 -2,-0.3 225,-0.2 1,-0.3 224,-0.1 -0.999 72.4 13.9-123.0 131.0 9.2 40.6 -65.6 33 33 A G E + 0 0 47 223,-1.7 2,-0.3 -2,-0.4 -1,-0.3 0.873 68.5 168.2 78.8 96.5 5.6 40.5 -64.1 34 34 A H E - B 0 255A 38 221,-1.7 221,-1.8 -3,-0.1 2,-0.4 -0.908 15.9-166.5-146.4 127.3 5.3 38.5 -60.9 35 35 A Q E - B 0 254A 105 -2,-0.3 2,-0.3 219,-0.2 219,-0.3 -0.900 6.6-177.3-109.6 134.5 2.3 38.3 -58.3 36 36 A M E - B 0 253A 7 217,-2.7 217,-2.5 -2,-0.4 2,-0.4 -0.888 10.4-153.4-121.1 164.9 2.6 36.8 -54.7 37 37 A R E - B 0 252A 121 -2,-0.3 2,-0.4 215,-0.2 215,-0.3 -0.997 7.9-171.3-141.8 132.3 -0.3 36.4 -52.2 38 38 A F E - B 0 251A 1 213,-2.8 213,-2.4 -2,-0.4 2,-0.7 -0.986 18.8-142.4-131.7 131.2 -0.1 36.3 -48.3 39 39 A D E > - B 0 250A 59 -2,-0.4 3,-1.0 211,-0.2 211,-0.2 -0.818 13.8-167.4 -91.4 120.4 -3.0 35.5 -46.1 40 40 A L G > S+ 0 0 4 209,-2.6 3,-0.7 -2,-0.7 -1,-0.2 0.555 81.1 70.8 -88.8 -9.0 -2.5 37.8 -43.1 41 41 A S G 3 S+ 0 0 52 208,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.548 94.7 55.3 -76.8 -9.4 -5.1 36.0 -41.1 42 42 A K G < S- 0 0 158 -3,-1.0 237,-0.3 1,-0.4 -1,-0.2 0.352 128.1 -55.8-101.3 10.0 -2.6 33.0 -40.9 43 43 A G < - 0 0 7 -3,-0.7 -1,-0.4 235,-0.1 238,-0.2 -0.620 66.0 -62.2 134.2 158.1 0.2 35.3 -39.4 44 44 A F - 0 0 1 236,-2.4 2,-1.4 -2,-0.2 187,-0.1 -0.623 51.6-126.4 -71.6 125.8 2.3 38.4 -39.9 45 45 A P + 0 0 2 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.006 60.8 128.3 -68.0 33.6 4.5 38.0 -43.2 46 46 A L - 0 0 2 -2,-1.4 -43,-0.2 234,-0.1 2,-0.2 -0.629 67.7 -93.4 -88.9 154.1 8.1 38.8 -41.9 47 47 A L - 0 0 0 -2,-0.2 5,-0.3 1,-0.2 3,-0.3 -0.375 32.0-177.8 -81.2 126.4 10.7 36.2 -42.7 48 48 A T S S+ 0 0 4 -2,-0.2 259,-2.3 229,-0.2 -1,-0.2 0.664 80.4 74.2 -82.8 -23.3 11.5 33.4 -40.3 49 49 A T S S+ 0 0 0 1,-0.2 2,-0.2 257,-0.2 -1,-0.1 0.433 112.8 13.0 -72.1 10.1 14.3 32.1 -42.8 50 50 A K S S- 0 0 18 -3,-0.3 2,-0.2 257,-0.2 259,-0.2 -0.798 90.6 -94.1 180.0 139.9 16.5 35.2 -41.7 51 51 A K - 0 0 116 256,-0.6 259,-0.2 -2,-0.2 -3,-0.1 -0.483 43.1-178.4 -60.6 108.9 16.6 37.8 -39.0 52 52 A V - 0 0 2 -5,-0.3 2,-1.1 -2,-0.2 3,-0.1 -0.980 30.8-121.0-105.2 128.7 14.8 40.8 -40.5 53 53 A P >> - 0 0 56 0, 0.0 3,-1.3 0, 0.0 4,-0.8 -0.552 24.6-173.3 -73.5 105.3 14.7 43.8 -38.1 54 54 A F H 3> S+ 0 0 17 -2,-1.1 4,-1.9 1,-0.3 5,-0.1 0.730 78.1 73.4 -67.6 -16.1 11.1 44.6 -37.6 55 55 A G H 3> S+ 0 0 37 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.812 95.9 46.9 -72.7 -26.0 12.2 47.7 -35.7 56 56 A L H <> S+ 0 0 49 -3,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.745 108.8 57.3 -84.8 -18.3 13.3 49.5 -38.9 57 57 A I H X S+ 0 0 0 -4,-0.8 4,-2.5 2,-0.2 -2,-0.2 0.949 108.5 44.3 -69.0 -58.4 10.0 48.5 -40.6 58 58 A K H X S+ 0 0 38 -4,-1.9 4,-2.3 2,-0.2 3,-0.4 0.985 114.6 46.5 -54.7 -64.7 7.8 50.1 -38.0 59 59 A S H X S+ 0 0 1 -4,-1.4 4,-1.7 1,-0.3 -2,-0.2 0.819 114.9 47.7 -57.1 -37.8 9.8 53.4 -37.6 60 60 A E H X S+ 0 0 22 -4,-1.7 4,-2.2 1,-0.2 -1,-0.3 0.937 114.2 47.8 -66.4 -40.9 10.0 53.8 -41.5 61 61 A L H X S+ 0 0 2 -4,-2.5 4,-2.5 -3,-0.4 -2,-0.2 0.917 111.6 48.1 -72.5 -37.2 6.3 53.1 -41.9 62 62 A L H X S+ 0 0 0 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.788 107.5 57.0 -76.2 -22.8 5.2 55.5 -39.1 63 63 A W H >X>S+ 0 0 0 -4,-1.7 5,-2.3 -5,-0.3 3,-2.1 0.993 110.9 43.5 -60.3 -57.7 7.4 58.3 -40.6 64 64 A F H ><5S+ 0 0 7 -4,-2.2 3,-1.8 1,-0.3 -2,-0.2 0.943 111.9 55.4 -47.7 -51.6 5.5 57.8 -43.8 65 65 A L H 3<5S+ 0 0 0 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.481 104.7 51.0 -62.4 -16.6 2.3 57.7 -41.8 66 66 A H H <<5S- 0 0 63 -3,-2.1 -1,-0.3 -4,-0.6 -2,-0.2 0.563 115.8-115.9 -99.4 -6.9 2.9 61.0 -40.1 67 67 A G T <<5 + 0 0 27 -3,-1.8 -3,-0.2 -4,-1.1 2,-0.2 0.784 60.0 163.3 83.9 28.5 3.5 62.5 -43.5 68 68 A D < + 0 0 47 -5,-2.3 79,-0.4 -6,-0.2 80,-0.2 -0.486 32.4 175.3 -89.4 152.9 7.0 63.2 -42.6 69 69 A T + 0 0 24 -2,-0.2 73,-2.2 78,-0.2 74,-0.5 0.155 49.6 106.6-127.8 6.2 9.8 64.0 -44.9 70 70 A N B >> -F 141 0B 29 71,-0.2 3,-1.2 1,-0.1 4,-0.6 -0.883 61.1-145.8-104.8 132.2 12.6 64.8 -42.3 71 71 A I H 3> S+ 0 0 0 69,-1.7 4,-2.3 -2,-0.5 5,-0.3 0.716 88.7 80.1 -70.4 -12.1 15.4 62.4 -41.8 72 72 A R H 3> S+ 0 0 57 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.892 84.1 54.4 -67.3 -38.6 15.4 63.4 -38.1 73 73 A F H <4 S+ 0 0 34 -3,-1.2 4,-0.4 1,-0.2 -1,-0.2 0.914 111.8 48.8 -58.7 -39.0 12.4 61.2 -36.8 74 74 A L H ><>S+ 0 0 0 -4,-0.6 5,-2.3 2,-0.2 3,-2.1 0.983 114.9 40.9 -65.7 -54.4 14.1 58.3 -38.3 75 75 A L H ><5S+ 0 0 15 -4,-2.3 3,-2.7 1,-0.3 -2,-0.2 0.923 111.2 55.7 -64.0 -42.3 17.6 59.0 -36.8 76 76 A Q T 3<5S+ 0 0 115 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.700 109.0 51.0 -62.1 -18.8 16.0 59.9 -33.6 77 77 A H T < 5S- 0 0 59 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.186 123.6-106.7-102.5 21.4 14.5 56.4 -33.9 78 78 A R T < 5S+ 0 0 221 -3,-2.7 2,-0.7 1,-0.2 -3,-0.2 0.693 79.0 137.7 60.9 33.7 17.9 54.7 -34.5 79 79 A N < + 0 0 0 -5,-2.3 3,-0.2 -6,-0.2 -2,-0.2 -0.848 24.6 164.8-123.8 111.7 16.9 54.4 -38.1 80 80 A H > + 0 0 98 -2,-0.7 3,-1.7 1,-0.1 4,-0.3 0.380 37.0 115.5-105.3 2.4 19.4 55.1 -40.9 81 81 A I T 3 S+ 0 0 28 1,-0.2 3,-0.2 2,-0.1 -1,-0.1 0.752 86.3 39.0 -43.3 -34.8 17.9 53.6 -44.2 82 82 A W T >> S+ 0 0 25 -3,-0.2 3,-1.3 1,-0.2 4,-1.0 0.416 80.1 105.6-109.0 5.2 17.5 57.0 -45.9 83 83 A D H <> + 0 0 10 -3,-1.7 4,-3.0 1,-0.2 3,-0.4 0.899 69.1 64.7 -52.9 -45.5 20.5 58.9 -44.8 84 84 A E H 3> S+ 0 0 45 -4,-0.3 4,-1.9 -3,-0.2 -1,-0.2 0.666 99.7 52.8 -65.7 -14.9 22.4 58.7 -48.2 85 85 A W H <> S+ 0 0 52 -3,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.955 115.4 37.8 -82.6 -46.1 19.8 60.9 -50.1 86 86 A A H < S+ 0 0 1 -4,-1.0 -2,-0.2 -3,-0.4 5,-0.1 0.925 121.4 46.4 -71.1 -42.9 19.8 63.8 -47.7 87 87 A F H >X S+ 0 0 0 -4,-3.0 3,-2.1 2,-0.2 4,-1.8 0.921 107.0 58.0 -63.5 -37.6 23.6 63.3 -47.2 88 88 A E H >< S+ 0 0 63 -4,-1.9 3,-0.6 -5,-0.3 -2,-0.2 0.970 112.4 42.9 -53.4 -51.8 23.9 63.1 -51.0 89 89 A K T 3< S+ 0 0 87 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.100 105.1 60.5 -89.5 28.0 22.3 66.6 -51.0 90 90 A W T <4 S+ 0 0 30 -3,-2.1 6,-0.6 2,-0.1 3,-0.5 0.634 98.8 57.2-103.8 -37.6 24.3 68.0 -48.1 91 91 A V S << S+ 0 0 40 -4,-1.8 -2,-0.2 -3,-0.6 -3,-0.1 0.465 89.9 111.9 -62.4 -10.3 27.5 67.3 -50.3 92 92 A K S S- 0 0 110 -5,-0.2 -1,-0.2 -4,-0.2 -2,-0.1 0.844 85.7 -69.9 -21.1 -83.6 25.3 69.7 -52.5 93 93 A S S S+ 0 0 61 1,-0.8 2,-0.1 -3,-0.5 -3,-0.0 0.265 97.8 35.5-153.4 -76.7 27.0 73.0 -52.9 94 94 A D S S+ 0 0 102 1,-0.1 2,-2.5 3,-0.0 -1,-0.8 -0.308 108.7 29.8 -92.2 179.2 27.5 75.7 -50.3 95 95 A E S S+ 0 0 88 -2,-0.1 -1,-0.1 -3,-0.1 -4,-0.1 -0.498 97.9 96.0 66.2 -73.5 28.1 75.0 -46.5 96 96 A Y + 0 0 17 -2,-2.5 2,-0.3 -6,-0.6 -1,-0.1 -0.108 40.4 147.2 -57.7 121.0 29.9 71.7 -47.3 97 97 A H + 0 0 153 1,-0.4 3,-0.1 -3,-0.0 -3,-0.0 -0.885 37.1 59.7-145.4 137.4 33.6 72.0 -47.5 98 98 A G S S+ 0 0 38 1,-0.5 -1,-0.4 -2,-0.3 2,-0.2 0.712 84.3 16.8 70.9 141.3 35.8 69.1 -46.5 99 99 A P S S- 0 0 57 0, 0.0 -1,-0.5 0, 0.0 18,-0.0 0.147 81.6-115.1 -45.8-126.6 36.6 66.0 -47.0 100 100 A D + 0 0 103 -2,-0.2 2,-1.8 -3,-0.1 18,-0.0 -0.135 31.1 177.0-163.3 84.0 35.2 64.9 -50.5 101 101 A M > + 0 0 3 1,-0.2 2,-3.5 2,-0.1 3,-1.9 -0.095 13.5 171.8 -65.6 28.6 32.5 62.3 -51.4 102 102 A T T 3 S- 0 0 102 -2,-1.8 -1,-0.2 1,-0.3 -2,-0.0 -0.026 85.2 -22.0 -52.7 57.3 32.4 62.9 -55.2 103 103 A D T 3 S+ 0 0 97 -2,-3.5 4,-0.4 -15,-0.0 -1,-0.3 0.754 86.9 173.3 68.3 82.8 30.2 59.9 -55.6 104 104 A F <> + 0 0 5 -3,-1.9 4,-2.3 2,-0.2 -2,-0.1 0.301 50.5 69.6 -56.4 -43.9 30.7 57.9 -52.7 105 105 A G T 4 S+ 0 0 10 1,-0.2 -1,-0.2 2,-0.2 5,-0.1 0.981 109.3 39.5 -66.5 -51.1 28.4 54.9 -52.2 106 106 A H T >> S+ 0 0 87 -3,-0.2 4,-0.7 1,-0.2 3,-0.7 0.730 112.8 60.1 -66.8 -28.9 29.8 52.8 -55.0 107 107 A R G >4 S+ 0 0 104 -4,-0.4 3,-1.5 1,-0.3 -2,-0.2 0.975 106.3 42.7 -74.7 -53.4 33.3 54.1 -54.1 108 108 A S G 3< S+ 0 0 27 -4,-2.3 -1,-0.3 1,-0.3 3,-0.2 0.245 112.2 59.9 -75.6 19.9 33.3 52.6 -50.5 109 109 A Q G <4 S+ 0 0 102 -3,-0.7 -2,-0.3 -5,-0.1 -1,-0.3 0.474 107.5 39.4-108.4 -17.4 31.7 49.7 -52.3 110 110 A K S << S- 0 0 149 -3,-1.5 -2,-0.1 -4,-0.7 -3,-0.1 -0.514 125.9-145.3-110.2 51.4 34.9 49.4 -54.5 111 111 A D - 0 0 72 -3,-0.2 2,-0.3 1,-0.1 -3,-0.2 0.445 29.9-161.4 -30.1 133.2 36.2 50.2 -50.9 112 112 A P > - 0 0 54 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.797 43.7-110.9 -98.9 174.1 39.1 52.3 -49.5 113 113 A E T > S+ 0 0 206 -2,-0.3 3,-0.6 1,-0.2 4,-0.1 0.548 112.6 84.0 -68.6 -9.9 40.6 52.2 -46.2 114 114 A F T >> + 0 0 65 1,-0.2 3,-2.3 2,-0.1 4,-1.4 0.415 51.2 104.1 -67.6 -18.8 38.7 55.8 -46.4 115 115 A A H <> S+ 0 0 27 -3,-1.3 4,-2.6 1,-0.3 -1,-0.2 0.755 74.6 61.8 -39.2 -38.2 35.3 54.3 -45.3 116 116 A A H <> S+ 0 0 66 -3,-0.6 4,-2.6 2,-0.2 -1,-0.3 0.805 101.0 50.3 -65.7 -33.6 36.0 55.9 -41.8 117 117 A V H X> S+ 0 0 44 -3,-2.3 4,-2.7 2,-0.2 3,-0.5 0.995 110.2 51.1 -60.8 -54.4 36.1 59.4 -43.3 118 118 A Y H 3X S+ 0 0 14 -4,-1.4 4,-1.8 1,-0.3 -2,-0.2 0.899 119.7 36.4 -50.1 -42.8 32.8 58.6 -45.0 119 119 A H H 3X S+ 0 0 103 -4,-2.6 4,-2.1 1,-0.3 -1,-0.3 0.737 113.9 51.5 -94.7 -17.5 31.4 57.4 -41.7 120 120 A E H X S+ 0 0 88 -4,-0.9 4,-2.2 1,-0.2 3,-0.8 0.995 113.1 45.6 -63.4 -54.5 28.9 64.6 -38.2 125 125 A F H 3X S+ 0 0 3 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.760 110.5 50.6 -59.8 -31.7 25.9 64.9 -40.5 126 126 A D H 3< S+ 0 0 15 -4,-2.5 -1,-0.2 2,-0.2 4,-0.2 0.774 110.8 51.0 -83.2 -16.4 23.5 62.8 -38.4 127 127 A D H XX S+ 0 0 80 -4,-1.2 3,-0.8 -3,-0.8 4,-0.7 0.883 108.4 50.0 -80.5 -44.4 24.3 64.8 -35.4 128 128 A R H >X S+ 0 0 106 -4,-2.2 4,-2.8 1,-0.2 3,-2.0 0.982 106.1 54.0 -62.5 -51.9 23.7 68.1 -37.0 129 129 A V H 3< S+ 0 0 0 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.592 116.8 41.4 -66.2 -8.0 20.2 67.1 -38.5 130 130 A L H <4 S+ 0 0 52 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.2 0.366 124.4 33.4-114.3 7.3 19.2 66.2 -34.9 131 131 A H H << S+ 0 0 127 -3,-2.0 2,-0.7 -4,-0.7 -3,-0.2 0.617 113.5 60.2-109.7 -42.1 20.8 69.0 -33.0 132 132 A D X - 0 0 43 -4,-2.8 4,-2.6 -5,-0.3 -1,-0.3 -0.803 58.0-170.4 -93.1 120.3 20.4 71.8 -35.5 133 133 A D H > S+ 0 0 107 -2,-0.7 4,-3.0 1,-0.2 -1,-0.2 0.876 92.0 51.9 -68.4 -41.3 16.9 72.6 -36.5 134 134 A A H > S+ 0 0 50 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.905 113.2 45.1 -62.2 -42.2 18.1 74.9 -39.2 135 135 A F H >> S+ 0 0 1 2,-0.2 4,-3.6 -7,-0.2 3,-0.5 0.976 113.5 47.4 -63.4 -55.3 20.3 72.1 -40.6 136 136 A A H 3X>S+ 0 0 0 -4,-2.6 4,-2.1 -8,-0.4 5,-0.6 0.922 107.6 58.8 -57.8 -44.6 17.7 69.5 -40.3 137 137 A A H 3<5S+ 0 0 63 -4,-3.0 -1,-0.2 1,-0.2 4,-0.2 0.774 120.1 25.1 -57.3 -40.6 15.1 71.8 -42.0 138 138 A K H <<5S+ 0 0 95 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.709 133.3 33.6 -98.4 -23.3 17.2 72.3 -45.2 139 139 A Y H <5S+ 0 0 7 -4,-3.6 -3,-0.2 -5,-0.2 -2,-0.2 0.359 120.2 45.9-115.3 3.3 19.4 69.1 -45.3 140 140 A G T <5S+ 0 0 0 -4,-2.1 -69,-1.7 -5,-0.4 2,-1.2 0.619 83.9 93.3-117.0 -19.1 17.0 66.6 -43.8 141 141 A D B < -F 70 0B 71 -5,-0.6 -71,-0.2 -4,-0.2 3,-0.1 -0.609 56.7-168.1 -81.4 102.2 13.8 67.3 -45.6 142 142 A L - 0 0 29 -73,-2.2 2,-0.9 -2,-1.2 -1,-0.2 0.841 21.9-148.4 -64.8 -24.3 14.1 64.8 -48.5 143 143 A G S S+ 0 0 25 -74,-0.5 2,-0.7 -3,-0.1 5,-0.3 -0.844 71.8 30.0 101.2-116.0 11.3 66.5 -50.2 144 144 A L S S+ 0 0 64 -2,-0.9 2,-0.3 -3,-0.1 -75,-0.0 -0.689 80.4 131.7 -85.8 112.0 9.4 64.1 -52.2 145 145 A V S >> S- 0 0 7 -2,-0.7 3,-0.7 -77,-0.1 4,-0.6 -0.869 75.5 -75.7-143.2-175.7 9.6 60.9 -50.4 146 146 A Y H >> S+ 0 0 13 -2,-0.3 4,-2.2 1,-0.2 3,-1.3 0.876 124.3 60.2 -63.4 -32.6 6.7 58.5 -49.5 147 147 A G H 3> S+ 0 0 0 -79,-0.4 4,-1.4 1,-0.3 -1,-0.2 0.900 109.4 43.7 -64.0 -35.8 5.3 60.5 -46.6 148 148 A S H <4 S+ 0 0 18 -3,-0.7 -1,-0.3 -5,-0.3 -2,-0.2 0.490 113.7 52.0 -88.6 1.2 4.7 63.5 -48.9 149 149 A Q H << S+ 0 0 5 -3,-1.3 14,-0.5 -4,-0.6 3,-0.3 0.824 115.8 37.0 -91.1 -57.1 3.2 61.4 -51.7 150 150 A W H < S+ 0 0 1 -4,-2.2 14,-1.9 1,-0.2 13,-0.3 0.905 133.3 25.6 -53.3 -49.8 0.7 59.4 -49.6 151 151 A R S < S+ 0 0 57 -4,-1.4 -1,-0.2 -5,-0.3 -3,-0.2 0.376 129.1 27.7-103.5 -5.2 -0.3 62.4 -47.4 152 152 A A + 0 0 30 -3,-0.3 2,-0.5 -5,-0.2 10,-0.2 -0.260 62.8 178.1-157.7 69.6 0.4 65.6 -49.2 153 153 A W E -G 161 0C 55 8,-3.0 8,-1.4 -4,-0.3 2,-0.3 -0.566 31.1-124.6 -73.8 126.9 0.2 65.4 -53.0 154 154 A H E -G 160 0C 118 -2,-0.5 6,-0.2 -6,-0.2 2,-0.2 -0.492 24.6-147.8 -77.5 130.9 0.9 68.8 -54.6 155 155 A T > - 0 0 47 4,-2.4 3,-0.7 -2,-0.3 -1,-0.1 -0.573 24.1-112.8 -91.9 155.5 -1.8 70.0 -56.9 156 156 A S T 3 S+ 0 0 115 1,-0.2 2,-0.5 -2,-0.2 -1,-0.1 0.834 114.3 47.9 -60.5 -26.3 -1.5 72.2 -60.1 157 157 A K T 3 S- 0 0 192 1,-0.0 2,-0.9 0, 0.0 -1,-0.2 -0.472 127.7 -81.2-119.3 66.1 -3.4 75.1 -58.3 158 158 A G S < S+ 0 0 68 -3,-0.7 -2,-0.1 -2,-0.5 -1,-0.0 -0.119 88.7 106.1 82.1 -37.0 -1.6 75.4 -54.9 159 159 A D - 0 0 103 -2,-0.9 -4,-2.4 -5,-0.1 2,-0.4 0.185 55.8-122.9 -82.6-177.7 -3.0 72.7 -52.6 160 160 A T E -G 154 0C 61 -6,-0.2 2,-0.6 -9,-0.0 -6,-0.2 -0.987 11.4-147.9-128.5 140.0 -2.2 69.4 -51.0 161 161 A I E -G 153 0C 68 -8,-1.4 -8,-3.0 -2,-0.4 2,-1.5 -0.935 4.0-158.9-101.1 111.6 -4.0 66.2 -51.2 162 162 A D > + 0 0 47 -2,-0.6 4,-1.7 -10,-0.2 -11,-0.2 -0.627 24.4 173.5 -79.8 83.0 -3.8 63.9 -48.2 163 163 A Q H > S+ 0 0 30 -2,-1.5 4,-1.4 -14,-0.5 -12,-0.2 0.831 71.1 53.6 -69.2 -22.5 -4.7 60.9 -50.5 164 164 A L H >> S+ 0 0 0 -14,-1.9 4,-2.2 2,-0.2 3,-0.8 0.983 109.1 47.8 -70.4 -48.0 -4.2 58.3 -47.7 165 165 A G H 3> S+ 0 0 17 1,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.792 111.4 51.0 -64.7 -33.1 -6.5 60.1 -45.3 166 166 A D H 3X S+ 0 0 70 -4,-1.7 4,-2.7 2,-0.2 -1,-0.3 0.792 109.3 49.5 -75.0 -28.1 -9.2 60.4 -48.0 167 167 A V H X S+ 0 0 96 -4,-1.1 4,-3.1 -5,-0.2 3,-1.1 0.996 110.4 53.3 -66.5 -59.6 -12.6 58.1 -45.4 170 170 A Q H 3X S+ 0 0 56 -4,-2.7 4,-2.8 1,-0.3 -2,-0.2 0.707 107.6 47.6 -46.6 -36.8 -13.5 56.1 -48.5 171 171 A I H 3< S+ 0 0 5 -4,-2.7 -1,-0.3 2,-0.2 -2,-0.2 0.849 118.4 42.1 -72.9 -36.4 -13.3 52.7 -46.9 172 172 A K H << S+ 0 0 120 -4,-1.4 -2,-0.2 -3,-1.1 -1,-0.2 0.905 123.3 39.1 -72.4 -37.5 -15.3 53.9 -43.9 173 173 A T H < S+ 0 0 82 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.930 138.2 7.3 -80.3 -46.7 -17.7 55.8 -46.2 174 174 A H >< - 0 0 98 -4,-2.8 3,-1.1 -5,-0.3 -1,-0.2 -0.607 59.6-178.5-143.7 85.4 -17.9 53.1 -49.0 175 175 A P T 3 S+ 0 0 48 0, 0.0 2,-0.9 0, 0.0 31,-0.5 0.877 80.2 60.2 -44.1 -50.0 -16.2 49.8 -48.4 176 176 A Y T 3 S+ 0 0 159 29,-0.1 2,-0.3 -5,-0.1 -5,-0.1 -0.066 74.2 125.7 -84.3 31.1 -17.2 48.5 -51.8 177 177 A S < - 0 0 24 -3,-1.1 3,-0.5 -2,-0.9 29,-0.2 -0.715 47.9-154.9 -93.2 152.4 -15.5 50.9 -54.2 178 178 A R S S+ 0 0 209 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.1 0.281 88.0 70.1-105.0 16.0 -13.1 50.1 -57.0 179 179 A R + 0 0 223 1,-0.1 2,-2.6 -12,-0.0 -1,-0.2 0.315 58.4 124.8-114.1 4.5 -11.4 53.4 -57.0 180 180 A L + 0 0 2 -3,-0.5 24,-1.7 24,-0.2 2,-0.3 -0.240 39.2 139.6 -65.1 62.3 -9.6 53.0 -53.6 181 181 A I E -C 203 0A 67 -2,-2.6 2,-0.4 22,-0.2 22,-0.2 -0.843 39.1-164.5-112.5 146.7 -6.0 53.7 -54.9 182 182 A V E -C 202 0A 0 20,-2.3 20,-2.6 -2,-0.3 2,-0.4 -0.991 18.5-168.4-120.8 134.7 -3.0 55.6 -53.4 183 183 A S E -C 201 0A 27 -2,-0.4 18,-0.3 18,-0.2 17,-0.1 -0.973 25.1-175.1-121.0 132.0 -0.3 56.3 -56.1 184 184 A A + 0 0 3 16,-3.4 2,-1.1 -2,-0.4 17,-0.2 0.286 60.0 109.9 -98.2 3.5 3.3 57.7 -55.5 185 185 A W + 0 0 83 15,-0.9 -2,-0.0 11,-0.1 15,-0.0 -0.683 44.5 175.2 -82.9 101.7 3.8 57.9 -59.2 186 186 A N > - 0 0 15 -2,-1.1 4,-1.6 1,-0.2 3,-0.5 -0.895 20.6-151.7-112.2 111.1 3.9 61.6 -60.1 187 187 A P T 4 S+ 0 0 86 0, 0.0 3,-0.5 0, 0.0 -1,-0.2 0.794 87.7 42.9 -49.1 -57.8 4.6 62.3 -63.7 188 188 A E T 4 S+ 0 0 135 1,-0.2 4,-0.2 2,-0.2 -2,-0.0 0.894 114.9 49.9 -60.1 -40.8 6.3 65.7 -63.7 189 189 A D T >> S+ 0 0 35 -3,-0.5 4,-2.0 1,-0.2 3,-1.7 0.828 93.2 80.1 -68.0 -32.4 8.6 65.0 -60.6 190 190 A V T 3< S+ 0 0 36 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.681 88.1 48.7 -62.7 -24.8 9.9 61.6 -62.0 191 191 A P T 34 S+ 0 0 109 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.502 116.2 46.1 -86.4 -6.6 12.6 62.7 -64.5 192 192 A T T <4 S+ 0 0 110 -3,-1.7 -2,-0.2 -4,-0.2 -3,-0.1 0.850 94.5 115.0 -88.4 -62.2 14.1 65.0 -61.9 193 193 A M < - 0 0 34 -4,-2.0 -3,-0.0 2,-0.1 -4,-0.0 0.504 59.5-148.3 -32.3 141.4 13.9 62.4 -59.1 194 194 A A S S+ 0 0 77 1,-0.4 -1,-0.0 -109,-0.0 -4,-0.0 0.990 97.9 4.5 -62.5 -78.3 16.6 60.8 -57.3 195 195 A L S S- 0 0 63 0, 0.0 -1,-0.4 0, 0.0 -2,-0.1 -0.998 78.3-145.5-108.7 114.0 14.8 57.5 -56.8 196 196 A P - 0 0 27 0, 0.0 -11,-0.1 0, 0.0 4,-0.1 -0.758 53.7 -75.5 -56.6 133.9 11.4 57.6 -58.7 197 197 A P - 0 0 5 0, 0.0 3,-0.3 0, 0.0 21,-0.2 -0.061 37.0-161.2 -54.3 129.4 9.2 55.4 -56.3 198 198 A C S S+ 0 0 27 1,-0.2 20,-1.6 20,-0.1 2,-1.4 0.804 89.6 59.5 -70.3 -38.1 9.8 51.8 -56.4 199 199 A H S S+ 0 0 17 18,-0.2 18,-0.2 1,-0.2 -15,-0.2 -0.434 73.0 170.9-102.0 72.4 6.4 51.3 -54.8 200 200 A T - 0 0 18 -2,-1.4 -16,-3.4 -3,-0.3 -15,-0.9 0.704 48.8 -0.1 -36.7 -52.6 4.3 52.9 -57.3 201 201 A L E -CD 183 216A 60 15,-1.0 15,-2.2 -18,-0.3 2,-0.4 -0.965 51.4-167.0-149.7 143.6 0.7 52.2 -56.6 202 202 A Y E -CD 182 215A 3 -20,-2.6 -20,-2.3 -2,-0.3 2,-0.4 -0.998 3.0-164.9-144.2 152.3 -1.6 50.4 -54.1 203 203 A Q E -CD 181 214A 61 11,-2.0 11,-3.1 -2,-0.4 -22,-0.2 -0.994 8.3-154.4-130.2 126.2 -5.2 49.5 -54.0 204 204 A F E - D 0 213A 0 -24,-1.7 2,-0.3 -2,-0.4 9,-0.2 -0.555 16.7-168.7 -85.8 164.1 -7.2 48.4 -50.9 205 205 A Y E - D 0 212A 124 7,-1.8 7,-2.5 -2,-0.2 2,-0.4 -0.945 10.2-151.3-154.4 137.3 -10.2 46.1 -51.3 206 206 A V E + D 0 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