==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 05-AUG-09 3IK0 . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR C.POZZI,L.CANCIAN,R.LEONE,R.LUCIANI,S.FERRARI,S.MANGANI,M.P. . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15960.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 13.5 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 . 2 0.6 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 . 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 . 28 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 30.4 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 1 1 3 1 0 0 1 1 1 0 0 0 0 0 0 2 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 1 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 0 130 0, 0.0 3,-1.9 0, 0.0 276,-0.0 0.000 360.0 360.0 360.0 175.6 -53.6 7.6 33.9 2 2 A L T 3 + 0 0 32 1,-0.3 4,-0.1 40,-0.2 37,-0.1 0.822 360.0 44.9 -49.2 -45.8 -50.8 10.2 34.0 3 3 A E T >> S+ 0 0 8 1,-0.2 3,-1.4 2,-0.1 4,-1.2 0.472 81.6 104.1 -83.6 -2.2 -48.1 8.0 32.4 4 4 A Q H <> S+ 0 0 61 -3,-1.9 4,-3.1 1,-0.3 5,-0.2 0.785 71.8 61.5 -51.6 -38.6 -50.4 6.6 29.6 5 5 A P H 3> S+ 0 0 34 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.845 102.2 53.0 -61.5 -29.0 -48.8 8.8 26.9 6 6 A Y H <> S+ 0 0 0 -3,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.949 111.9 44.4 -64.7 -49.2 -45.5 7.2 27.5 7 7 A L H X S+ 0 0 8 -4,-1.2 4,-2.3 1,-0.2 5,-0.2 0.896 113.4 51.0 -62.0 -43.6 -47.0 3.7 27.1 8 8 A D H X S+ 0 0 69 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.890 109.2 50.9 -65.3 -35.9 -48.9 4.8 24.0 9 9 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 5,-0.2 0.948 111.4 48.7 -59.9 -48.9 -45.7 6.2 22.5 10 10 A A H X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.889 113.6 45.6 -58.4 -44.4 -44.0 2.9 23.1 11 11 A K H X S+ 0 0 92 -4,-2.3 4,-2.2 2,-0.2 5,-0.3 0.857 109.8 54.7 -71.7 -34.4 -46.8 0.9 21.6 12 12 A K H X S+ 0 0 78 -4,-2.2 4,-2.8 -5,-0.2 5,-0.4 0.943 110.3 45.5 -65.1 -41.4 -47.1 3.2 18.6 13 13 A V H X S+ 0 0 0 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.855 113.3 52.5 -69.2 -30.3 -43.4 2.7 17.8 14 14 A L H < S+ 0 0 41 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.856 121.4 28.6 -69.1 -39.5 -43.8 -1.0 18.3 15 15 A D H < S+ 0 0 113 -4,-2.2 -2,-0.2 -5,-0.1 -3,-0.2 0.702 138.1 20.8 -96.3 -27.1 -46.7 -1.4 15.9 16 16 A E H < S+ 0 0 108 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.2 0.312 85.7 134.8-127.3 5.1 -46.1 1.5 13.4 17 17 A G < - 0 0 18 -4,-1.1 2,-0.4 -5,-0.4 14,-0.2 -0.242 53.3-125.2 -62.0 145.2 -42.4 2.3 13.7 18 18 A H E -A 30 0A 125 12,-2.5 12,-1.6 2,-0.0 2,-0.4 -0.787 25.5-127.7 -87.7 129.1 -40.3 2.7 10.6 19 19 A F E +A 29 0A 108 -2,-0.4 10,-0.2 10,-0.2 8,-0.0 -0.670 31.5 175.1 -80.8 134.3 -37.2 0.5 10.6 20 20 A K E -A 28 0A 112 8,-2.5 8,-2.0 -2,-0.4 6,-0.0 -0.981 33.7-116.4-140.5 128.8 -33.8 2.1 10.0 21 21 A P E -A 27 0A 109 0, 0.0 2,-0.3 0, 0.0 6,-0.3 -0.299 43.4-130.4 -58.7 142.3 -30.3 0.6 10.1 22 22 A D E > -A 26 0A 44 4,-1.4 4,-0.5 1,-0.1 3,-0.3 -0.798 15.6-124.8-116.2 144.7 -28.3 2.1 12.9 23 23 A R T 4 S+ 0 0 251 -2,-0.3 2,-1.1 1,-0.3 -1,-0.1 0.870 107.9 56.6 -36.7 -51.7 -24.9 3.8 13.4 24 24 A T T 4 S- 0 0 96 1,-0.1 -1,-0.3 -3,-0.0 3,-0.1 -0.634 124.3 -84.3 -96.9 77.1 -24.2 1.2 16.2 25 25 A H T 4 S+ 0 0 166 -2,-1.1 -2,-0.1 -3,-0.3 2,-0.1 0.592 105.0 65.0 52.5 22.6 -24.6 -2.3 14.7 26 26 A T E < S-A 22 0A 50 -4,-0.5 -4,-1.4 -6,-0.0 2,-0.3 -0.320 76.2-111.6-137.2-142.6 -28.4 -2.5 15.1 27 27 A G E -A 21 0A 0 -6,-0.3 235,-1.6 -3,-0.1 2,-0.3 -0.909 20.3-142.8-148.5 175.6 -31.5 -0.9 13.7 28 28 A T E -AB 20 261A 6 -8,-2.0 -8,-2.5 -2,-0.3 2,-0.4 -0.946 7.4-142.4-130.6 160.5 -34.2 1.2 15.3 29 29 A Y E +AB 19 260A 80 231,-2.4 231,-2.5 -2,-0.3 2,-0.3 -0.984 39.1 166.4-110.3 137.2 -37.9 1.6 14.9 30 30 A S E -AB 18 259A 5 -12,-1.6 -12,-2.5 -2,-0.4 2,-0.3 -0.954 30.9-154.7-146.6 158.2 -38.9 5.2 15.1 31 31 A I E - B 0 258A 13 227,-1.6 227,-1.7 -2,-0.3 2,-0.4 -0.910 21.8-133.4-127.0 162.7 -41.7 7.7 14.5 32 32 A F E S+ B 0 257A 171 -2,-0.3 225,-0.2 225,-0.2 224,-0.1 -0.948 76.3 11.4-117.9 134.4 -41.2 11.5 13.8 33 33 A G S S+ 0 0 47 223,-1.7 223,-0.1 -2,-0.4 -1,-0.1 0.512 75.9 156.4 87.5 6.0 -43.2 14.4 15.4 34 34 A H - 0 0 44 222,-0.5 221,-2.7 220,-0.1 2,-0.4 -0.365 22.5-160.2 -67.5 146.7 -44.9 12.6 18.3 35 35 A Q E -C 254 0A 87 219,-0.2 2,-0.3 -2,-0.1 219,-0.2 -0.970 8.9-164.5-127.3 140.4 -46.0 14.5 21.3 36 36 A M E -C 253 0A 1 217,-2.3 217,-2.3 -2,-0.4 2,-0.4 -0.922 8.8-155.1-116.1 152.0 -46.9 13.6 24.9 37 37 A R E -C 252 0A 132 -2,-0.3 2,-0.4 215,-0.2 215,-0.2 -0.984 7.2-171.5-127.3 140.5 -48.8 15.7 27.4 38 38 A F E -C 251 0A 2 213,-2.6 213,-3.0 -2,-0.4 2,-1.0 -0.978 17.8-145.5-133.3 119.4 -48.6 15.6 31.2 39 39 A D E > -C 250 0A 53 -2,-0.4 3,-2.0 211,-0.2 211,-0.2 -0.726 13.0-161.9 -84.0 102.8 -50.9 17.6 33.4 40 40 A L G > S+ 0 0 4 209,-1.9 3,-1.1 -2,-1.0 -1,-0.2 0.663 83.1 68.9 -67.0 -16.5 -48.6 18.3 36.4 41 41 A S G 3 S+ 0 0 78 208,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.634 94.4 60.8 -72.5 -14.0 -51.5 19.2 38.7 42 42 A K G < S- 0 0 152 -3,-2.0 237,-0.3 1,-0.4 -1,-0.2 0.357 122.8 -68.3 -94.9 -1.5 -52.5 15.5 38.6 43 43 A G < - 0 0 11 -3,-1.1 -1,-0.4 -4,-0.1 238,-0.2 -0.707 63.5 -57.6 136.5 174.5 -49.3 14.1 40.0 44 44 A F - 0 0 1 236,-3.4 2,-2.4 -2,-0.2 187,-0.1 -0.814 45.1-133.2 -95.0 123.5 -45.6 13.8 39.2 45 45 A P + 0 0 3 0, 0.0 2,-0.7 0, 0.0 189,-0.1 -0.159 53.9 139.1 -82.6 50.8 -45.0 11.8 36.0 46 46 A L - 0 0 3 -2,-2.4 -43,-0.1 234,-0.1 -2,-0.1 -0.855 66.3-103.8 -82.6 118.6 -42.3 9.5 37.3 47 47 A L - 0 0 3 -2,-0.7 5,-0.3 180,-0.2 3,-0.1 -0.071 31.7-170.2 -49.3 132.1 -43.3 6.1 35.6 48 48 A T S S+ 0 0 1 229,-0.1 259,-2.7 1,-0.1 -1,-0.2 0.593 81.6 70.5 -93.4 -15.4 -44.9 3.6 37.9 49 49 A T S S+ 0 0 0 1,-0.2 2,-0.3 257,-0.2 -1,-0.1 0.530 113.9 17.8 -83.6 -4.2 -44.7 0.9 35.3 50 50 A K S S- 0 0 17 -3,-0.1 259,-0.2 257,-0.1 -1,-0.2 -0.864 91.5-106.6-158.8 132.0 -40.9 0.7 35.7 51 51 A K - 0 0 118 256,-0.9 259,-0.3 -2,-0.3 -3,-0.1 -0.388 35.0-169.1 -63.9 130.2 -38.8 2.0 38.6 52 52 A V - 0 0 3 -5,-0.3 2,-1.0 257,-0.1 3,-0.1 -0.995 27.3-118.2-122.6 125.2 -36.9 5.1 37.6 53 53 A P >> - 0 0 56 0, 0.0 4,-1.2 0, 0.0 3,-0.7 -0.521 28.5-175.7 -73.2 102.0 -34.1 6.4 40.0 54 54 A F H 3> S+ 0 0 17 -2,-1.0 4,-2.6 1,-0.3 5,-0.1 0.734 77.7 67.2 -72.4 -28.9 -35.3 9.8 41.0 55 55 A G H 3> S+ 0 0 37 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.861 101.6 46.8 -50.1 -47.1 -32.1 10.5 42.9 56 56 A L H <> S+ 0 0 47 -3,-0.7 4,-2.2 2,-0.2 -2,-0.2 0.871 112.7 49.5 -69.2 -36.8 -30.1 10.5 39.7 57 57 A I H X S+ 0 0 0 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.946 111.8 49.5 -66.3 -49.4 -32.5 12.8 37.9 58 58 A K H X S+ 0 0 28 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.923 113.9 42.9 -56.1 -51.4 -32.5 15.2 40.9 59 59 A S H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.872 113.2 52.1 -72.5 -35.3 -28.7 15.4 41.2 60 60 A E H X S+ 0 0 23 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.892 111.8 47.2 -61.9 -40.3 -28.2 15.7 37.4 61 61 A L H X S+ 0 0 2 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.879 110.1 51.3 -71.4 -39.7 -30.7 18.6 37.2 62 62 A L H X S+ 0 0 2 -4,-2.3 4,-1.0 2,-0.2 6,-0.2 0.901 108.0 55.3 -60.2 -39.5 -29.1 20.4 40.2 63 63 A W H ><>S+ 0 0 0 -4,-2.1 5,-2.0 2,-0.2 3,-0.8 0.939 110.4 43.0 -55.5 -54.6 -25.9 20.0 38.3 64 64 A F H ><5S+ 0 0 4 -4,-2.0 3,-1.8 1,-0.2 -2,-0.2 0.897 110.9 56.9 -54.1 -49.1 -27.3 21.7 35.2 65 65 A L H 3<5S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.624 103.7 53.3 -62.6 -17.7 -28.9 24.4 37.5 66 66 A H T <<5S- 0 0 67 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.560 113.2-119.3 -88.3 -9.7 -25.5 25.2 39.0 67 67 A G T < 5 + 0 0 24 -3,-1.8 -3,-0.2 -4,-0.3 2,-0.2 0.631 64.2 156.0 71.3 18.7 -24.1 25.8 35.5 68 68 A D < + 0 0 43 -5,-2.0 79,-0.4 -6,-0.2 -1,-0.3 -0.503 28.7 169.7 -83.1 142.6 -21.8 22.9 36.4 69 69 A T + 0 0 16 -2,-0.2 73,-2.8 78,-0.1 2,-0.5 0.262 47.8 105.5-130.2 5.5 -20.1 20.7 33.8 70 70 A N B >> -G 141 0B 28 71,-0.3 3,-1.1 1,-0.1 4,-0.5 -0.760 63.5-144.9 -94.2 127.7 -17.7 18.9 36.0 71 71 A I H 3> S+ 0 0 0 69,-3.0 4,-3.0 -2,-0.5 3,-0.4 0.729 87.6 83.6 -62.9 -17.5 -18.5 15.3 36.9 72 72 A R H 3> S+ 0 0 55 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.900 87.9 53.5 -54.5 -41.9 -17.0 15.6 40.4 73 73 A F H <4 S+ 0 0 30 -3,-1.1 4,-0.4 2,-0.2 -1,-0.3 0.887 110.8 46.8 -59.3 -41.1 -20.4 17.1 41.6 74 74 A L H ><>S+ 0 0 0 -4,-0.5 5,-2.7 -3,-0.4 3,-1.6 0.941 110.4 51.6 -68.3 -46.9 -22.2 14.1 40.2 75 75 A L H ><5S+ 0 0 10 -4,-3.0 3,-2.6 1,-0.3 -2,-0.2 0.924 104.4 58.0 -54.2 -42.9 -19.8 11.6 41.7 76 76 A Q T 3<5S+ 0 0 111 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.652 109.5 45.4 -65.6 -14.3 -20.2 13.4 45.1 77 77 A H T < 5S- 0 0 57 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.233 120.6-111.0-108.6 13.5 -23.9 12.5 44.7 78 78 A R T < 5S+ 0 0 213 -3,-2.6 2,-0.6 1,-0.2 -3,-0.2 0.791 71.5 143.1 62.9 34.8 -23.2 8.9 43.6 79 79 A N < + 0 0 0 -5,-2.7 -1,-0.2 -8,-0.2 3,-0.2 -0.921 22.2 169.2-109.9 115.9 -24.4 9.7 40.1 80 80 A H > + 0 0 87 -2,-0.6 3,-1.6 1,-0.1 4,-0.4 0.371 44.0 109.3-106.4 3.6 -22.4 7.9 37.4 81 81 A I T 3 S+ 0 0 52 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.615 86.3 38.6 -65.2 -17.4 -24.7 8.7 34.4 82 82 A W T 3> S+ 0 0 39 -3,-0.2 4,-0.9 -11,-0.1 3,-0.4 0.425 88.9 99.3-104.5 -0.8 -22.3 11.2 32.7 83 83 A D H <> S+ 0 0 0 -3,-1.6 4,-3.2 1,-0.2 3,-0.4 0.809 70.7 65.1 -51.0 -38.3 -19.1 9.2 33.6 84 84 A E H > S+ 0 0 51 -4,-0.4 4,-3.8 1,-0.3 -1,-0.2 0.904 100.1 45.6 -66.3 -47.1 -18.7 7.6 30.2 85 85 A W H 4 S+ 0 0 112 -3,-0.4 -1,-0.3 2,-0.2 4,-0.2 0.762 116.2 49.5 -64.2 -27.0 -18.0 10.7 28.0 86 86 A A H >X S+ 0 0 0 -4,-0.9 4,-1.8 -3,-0.4 3,-0.8 0.895 114.4 43.1 -73.9 -47.5 -15.6 11.9 30.7 87 87 A F H 3X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 5,-0.3 0.940 107.8 61.6 -58.4 -48.3 -13.8 8.5 30.7 88 88 A E H 3< S+ 0 0 85 -4,-3.8 -1,-0.2 1,-0.2 4,-0.2 0.611 108.8 43.7 -54.0 -20.1 -14.0 8.6 26.9 89 89 A K H <4 S+ 0 0 87 -3,-0.8 -1,-0.2 -4,-0.2 3,-0.2 0.826 112.2 48.2 -95.0 -43.2 -11.8 11.7 26.9 90 90 A W H >< S+ 0 0 20 -4,-1.8 3,-1.4 1,-0.2 6,-0.4 0.873 108.0 56.7 -65.3 -39.2 -9.3 10.7 29.6 91 91 A V T 3< S+ 0 0 22 -4,-2.8 -1,-0.2 1,-0.3 10,-0.2 0.799 103.5 55.3 -60.5 -32.5 -8.7 7.3 27.8 92 92 A K T 3 S+ 0 0 178 -5,-0.3 -1,-0.3 -3,-0.2 2,-0.2 0.101 96.7 96.2 -89.1 21.2 -7.9 9.2 24.6 93 93 A S S < S- 0 0 31 -3,-1.4 3,-0.4 1,-0.1 -3,-0.1 -0.604 81.8-114.0-112.4 170.9 -5.1 11.2 26.3 94 94 A D S S+ 0 0 172 1,-0.2 -1,-0.1 -2,-0.2 -4,-0.0 0.889 109.6 59.5 -64.9 -45.4 -1.2 11.1 26.8 95 95 A E S S+ 0 0 118 1,-0.1 2,-0.9 2,-0.0 -1,-0.2 0.721 77.3 106.4 -58.5 -27.0 -1.4 10.6 30.6 96 96 A Y + 0 0 31 -3,-0.4 2,-0.7 -6,-0.4 -1,-0.1 -0.412 40.0 170.3 -69.9 98.1 -3.3 7.3 30.3 97 97 A H + 0 0 195 -2,-0.9 -1,-0.1 3,-0.0 -2,-0.0 -0.767 43.7 74.9-112.1 84.7 -0.9 4.4 31.1 98 98 A G S S- 0 0 43 -2,-0.7 2,-0.2 1,-0.0 3,-0.1 -0.729 88.3 -28.7-157.8-154.3 -3.0 1.2 31.4 99 99 A P S S- 0 0 60 0, 0.0 2,-0.1 0, 0.0 -1,-0.0 -0.525 71.8 -93.1 -79.1 148.4 -4.8 -1.3 29.1 100 100 A D - 0 0 105 -2,-0.2 -3,-0.0 1,-0.1 -9,-0.0 -0.340 35.8-175.3 -62.4 129.2 -6.3 -0.2 25.8 101 101 A M > + 0 0 3 -10,-0.2 3,-1.1 -2,-0.1 2,-0.3 -0.121 23.7 149.0-121.1 33.4 -10.0 0.9 25.9 102 102 A T T 3 S+ 0 0 82 1,-0.3 5,-0.1 2,-0.1 -2,-0.0 -0.570 82.0 1.4 -72.8 131.3 -10.9 1.5 22.3 103 103 A D T 3> S+ 0 0 117 -2,-0.3 4,-1.6 1,-0.1 -1,-0.3 0.919 83.5 166.3 50.8 50.7 -14.6 0.7 21.7 104 104 A F H <> + 0 0 18 -3,-1.1 4,-0.6 1,-0.2 -2,-0.1 0.762 67.9 57.7 -66.4 -28.1 -14.9 -0.1 25.4 105 105 A G H >> S+ 0 0 38 2,-0.2 3,-0.7 1,-0.2 4,-0.7 0.929 105.8 48.1 -65.1 -48.6 -18.7 -0.1 25.3 106 106 A H H >> S+ 0 0 88 1,-0.2 4,-0.9 2,-0.2 3,-0.5 0.901 113.9 45.9 -58.9 -44.9 -18.9 -2.8 22.6 107 107 A R H 3X S+ 0 0 88 -4,-1.6 4,-1.7 1,-0.2 7,-0.3 0.550 96.5 75.9 -80.7 -10.2 -16.5 -5.2 24.4 108 108 A S H << S+ 0 0 21 -3,-0.7 -1,-0.2 -4,-0.6 7,-0.2 0.843 102.9 34.1 -71.9 -38.2 -18.1 -4.8 27.8 109 109 A Q H << S+ 0 0 146 -4,-0.7 -2,-0.2 -3,-0.5 -1,-0.2 0.861 120.6 49.1 -82.9 -40.9 -21.1 -7.0 27.2 110 110 A K H < S+ 0 0 164 -4,-0.9 -2,-0.2 1,-0.2 -3,-0.1 0.935 113.1 41.7 -68.7 -52.1 -19.4 -9.5 24.9 111 111 A D X - 0 0 74 -4,-1.7 4,-1.5 1,-0.1 3,-0.3 -0.874 60.7-167.2-105.1 107.7 -16.3 -10.4 26.9 112 112 A P H > S+ 0 0 103 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.551 89.8 60.3 -66.5 -6.3 -17.0 -10.8 30.7 113 113 A E H > S+ 0 0 147 2,-0.2 4,-0.5 1,-0.1 3,-0.2 0.871 105.3 42.4 -86.2 -46.0 -13.2 -10.7 31.1 114 114 A F H > S+ 0 0 13 -3,-0.3 4,-2.3 -7,-0.3 3,-0.3 0.766 105.5 67.8 -70.1 -29.3 -12.6 -7.2 29.7 115 115 A A H X S+ 0 0 18 -4,-1.5 4,-2.3 -8,-0.3 -1,-0.2 0.896 100.1 46.4 -58.0 -45.8 -15.7 -5.9 31.6 116 116 A A H < S+ 0 0 68 -4,-0.6 4,-0.5 2,-0.2 -1,-0.2 0.683 110.5 55.4 -72.3 -20.8 -14.1 -6.3 35.0 117 117 A V H >X S+ 0 0 60 -4,-0.5 4,-1.9 -3,-0.3 3,-0.8 0.943 111.8 41.1 -72.1 -54.2 -10.9 -4.6 33.7 118 118 A Y H 3X S+ 0 0 33 -4,-2.3 4,-2.7 1,-0.2 5,-0.3 0.851 107.4 63.4 -61.4 -40.2 -12.9 -1.5 32.6 119 119 A H H 3< S+ 0 0 131 -4,-2.3 4,-0.3 -5,-0.2 -1,-0.2 0.791 109.9 41.8 -50.5 -31.8 -14.9 -1.7 35.8 120 120 A E H <> S+ 0 0 103 -3,-0.8 4,-1.7 -4,-0.5 -2,-0.2 0.817 111.9 49.8 -90.6 -37.7 -11.6 -1.1 37.6 121 121 A E H X S+ 0 0 19 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.850 112.8 49.9 -67.9 -34.2 -10.1 1.6 35.3 122 122 A M H X S+ 0 0 15 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.734 109.1 52.2 -72.7 -26.2 -13.4 3.5 35.6 123 123 A A H > S+ 0 0 41 -4,-0.3 4,-1.6 -5,-0.3 -2,-0.2 0.825 109.4 49.8 -73.0 -35.2 -13.1 3.1 39.4 124 124 A K H X S+ 0 0 99 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.908 111.1 48.7 -66.1 -46.5 -9.6 4.6 39.1 125 125 A F H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.930 110.7 50.6 -58.0 -51.0 -10.8 7.5 37.1 126 126 A D H X S+ 0 0 18 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.910 110.5 45.8 -57.0 -54.1 -13.7 8.3 39.4 127 127 A D H X S+ 0 0 91 -4,-1.6 4,-1.1 1,-0.2 -1,-0.2 0.866 113.9 50.0 -59.5 -41.0 -11.8 8.4 42.7 128 128 A R H X S+ 0 0 77 -4,-1.5 4,-3.0 2,-0.2 8,-0.3 0.873 108.9 51.3 -66.2 -43.2 -9.0 10.5 41.1 129 129 A V H < S+ 0 0 0 -4,-2.5 -2,-0.2 1,-0.2 7,-0.2 0.919 110.8 51.8 -59.7 -40.8 -11.6 13.0 39.8 130 130 A L H < S+ 0 0 55 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.783 125.2 21.3 -64.0 -30.6 -13.0 13.2 43.3 131 131 A H H < S+ 0 0 138 -4,-1.1 2,-0.8 -3,-0.2 -2,-0.2 0.685 105.8 75.6-119.6 -20.2 -9.8 13.9 45.0 132 132 A D X - 0 0 61 -4,-3.0 4,-3.3 -5,-0.2 5,-0.2 -0.841 55.1-169.5-105.1 106.0 -7.3 15.4 42.5 133 133 A D H > S+ 0 0 108 -2,-0.8 4,-2.5 1,-0.2 -1,-0.2 0.902 88.3 47.6 -60.1 -49.5 -8.2 19.0 41.8 134 134 A A H > S+ 0 0 77 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.849 115.5 47.2 -60.8 -34.6 -5.9 19.4 38.8 135 135 A F H >>S+ 0 0 7 2,-0.2 4,-3.2 -7,-0.2 5,-0.8 0.924 109.0 53.1 -74.8 -44.5 -7.2 16.1 37.4 136 136 A A H X>S+ 0 0 4 -4,-3.3 4,-1.7 -8,-0.3 5,-0.9 0.941 109.6 51.5 -52.2 -48.0 -10.8 17.0 38.0 137 137 A A H <5S+ 0 0 66 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.881 116.0 38.2 -55.8 -48.9 -10.1 20.2 36.0 138 138 A K H <5S+ 0 0 125 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.923 136.6 11.6 -73.2 -45.8 -8.5 18.5 33.0 139 139 A Y H <5S+ 0 0 27 -4,-3.2 -3,-0.2 -5,-0.1 -49,-0.2 0.702 117.2 63.0-112.6 -24.5 -10.7 15.3 32.7 140 140 A G T <> S- 0 0 16 -2,-1.3 4,-1.7 52,-0.0 3,-1.5 -0.700 79.7 -77.3-122.3 175.7 -23.1 20.0 28.4 146 146 A Y H 3> S+ 0 0 11 1,-0.3 4,-3.1 -2,-0.2 5,-0.3 0.750 124.5 59.1 -50.4 -38.7 -26.5 21.3 29.5 147 147 A G H 3> S+ 0 0 0 -79,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.892 111.3 42.1 -58.3 -41.8 -25.1 23.4 32.5 148 148 A S H <> S+ 0 0 19 -3,-1.5 4,-2.4 -5,-0.2 -2,-0.2 0.923 116.5 47.7 -70.0 -40.4 -23.0 25.5 30.1 149 149 A Q H < S+ 0 0 6 -4,-1.7 14,-0.3 1,-0.2 4,-0.2 0.900 119.0 39.5 -70.6 -40.0 -25.7 25.8 27.4 150 150 A W H < S+ 0 0 0 -4,-3.1 14,-2.6 -5,-0.2 15,-0.4 0.810 134.4 16.4 -73.1 -38.3 -28.4 26.8 29.9 151 151 A R H < S+ 0 0 56 -4,-1.7 -3,-0.2 -5,-0.3 -2,-0.2 0.598 131.2 31.4-119.5 -9.1 -26.3 29.1 32.2 152 152 A A < + 0 0 37 -4,-2.4 2,-0.3 -5,-0.3 10,-0.2 -0.335 67.2 177.7-147.9 46.6 -23.0 30.1 30.5 153 153 A W E -H 161 0C 55 8,-2.5 8,-1.2 -4,-0.2 2,-0.3 -0.454 32.1-124.8 -60.3 121.0 -23.7 30.3 26.7 154 154 A H E -H 160 0C 110 -2,-0.3 2,-0.3 6,-0.2 6,-0.3 -0.509 25.9-149.7 -73.2 126.0 -20.4 31.5 25.1 155 155 A T > - 0 0 26 4,-2.6 3,-2.0 -2,-0.3 4,-0.2 -0.725 25.9-111.4-100.6 150.1 -20.9 34.6 22.9 156 156 A S T 3 S+ 0 0 115 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.727 115.9 61.6 -40.6 -28.8 -18.9 35.6 19.9 157 157 A K T 3 S- 0 0 177 1,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.028 124.0 -97.8 -98.0 23.0 -17.5 38.5 21.9 158 158 A G S < S+ 0 0 59 -3,-2.0 -2,-0.2 1,-0.2 -1,-0.1 0.366 89.0 116.1 78.8 -4.5 -15.7 36.3 24.5 159 159 A D - 0 0 101 -4,-0.2 -4,-2.6 -5,-0.1 2,-0.3 -0.106 56.1-131.7 -93.0-171.2 -18.6 36.7 27.0 160 160 A T E -H 154 0C 73 -6,-0.3 2,-0.4 -3,-0.1 -6,-0.2 -0.989 11.9-152.9-147.5 144.0 -21.0 34.3 28.6 161 161 A I E -H 153 0C 70 -8,-1.2 -8,-2.5 -2,-0.3 2,-1.4 -0.986 14.6-143.9-131.4 128.4 -24.9 34.5 29.0 162 162 A D > + 0 0 40 -2,-0.4 4,-2.7 -10,-0.2 5,-0.2 -0.652 27.1 173.8 -85.4 81.2 -27.2 32.9 31.6 163 163 A Q H > S+ 0 0 37 -2,-1.4 4,-2.4 -14,-0.3 -1,-0.2 0.934 78.0 43.9 -60.2 -47.5 -30.2 32.1 29.3 164 164 A L H > S+ 0 0 0 -14,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.930 113.6 51.1 -67.1 -42.1 -32.2 30.3 31.9 165 165 A G H > S+ 0 0 11 -15,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.930 112.6 46.8 -56.6 -43.3 -31.4 32.8 34.6 166 166 A D H X S+ 0 0 90 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.903 111.4 52.1 -66.9 -36.9 -32.6 35.6 32.3 167 167 A V H X S+ 0 0 12 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.902 105.6 53.4 -67.7 -40.8 -35.7 33.6 31.3 168 168 A I H X S+ 0 0 3 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.918 108.4 50.1 -58.7 -46.0 -36.7 33.1 35.0 169 169 A E H X S+ 0 0 102 -4,-1.8 4,-1.5 -5,-0.2 -1,-0.2 0.880 110.5 51.5 -55.8 -40.1 -36.5 36.9 35.5 170 170 A Q H X S+ 0 0 76 -4,-1.8 4,-3.3 1,-0.2 -2,-0.2 0.865 104.6 55.4 -67.5 -38.1 -38.6 37.3 32.4 171 171 A I H < S+ 0 0 4 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.856 110.3 47.4 -57.0 -37.6 -41.3 34.8 33.8 172 172 A K H < S+ 0 0 90 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.831 126.1 25.6 -76.9 -34.8 -41.6 37.0 36.9 173 173 A T H < S+ 0 0 78 -4,-1.5 -2,-0.2 1,-0.2 -3,-0.2 0.728 136.9 25.7-103.1 -28.3 -41.9 40.4 35.2 174 174 A H >< + 0 0 106 -4,-3.3 3,-2.4 -5,-0.2 -1,-0.2 -0.475 65.6 164.3-131.7 60.5 -43.3 39.4 31.8 175 175 A P T 3 S+ 0 0 40 0, 0.0 31,-0.5 0, 0.0 -1,-0.1 0.728 76.2 54.9 -53.5 -24.4 -45.2 36.1 32.3 176 176 A Y T 3 S+ 0 0 173 29,-0.1 -5,-0.1 2,-0.0 2,-0.0 0.283 77.3 130.4 -98.0 8.7 -47.1 36.5 29.0 177 177 A S < - 0 0 29 -3,-2.4 3,-0.4 -7,-0.2 29,-0.2 -0.329 52.2-150.7 -54.2 141.2 -44.0 36.8 26.9 178 178 A R S S+ 0 0 220 1,-0.2 -1,-0.1 27,-0.1 -2,-0.0 0.133 88.3 69.6 -98.6 19.8 -43.8 34.5 23.9 179 179 A R + 0 0 215 -12,-0.1 2,-2.0 2,-0.0 -1,-0.2 -0.016 50.9 129.7-128.1 25.4 -40.0 34.4 24.1 180 180 A L + 0 0 1 24,-0.4 24,-2.4 -3,-0.4 2,-0.4 -0.541 43.1 147.5 -83.3 73.3 -39.4 32.4 27.3 181 181 A I E -D 203 0A 59 -2,-2.0 2,-0.4 22,-0.2 22,-0.2 -0.897 36.4-172.4-123.1 135.0 -37.0 30.2 25.4 182 182 A V E -D 202 0A 0 20,-2.2 20,-2.9 -2,-0.4 2,-0.4 -0.990 15.4-166.6-122.3 121.9 -33.9 28.3 26.4 183 183 A S E -D 201 0A 30 -2,-0.4 18,-0.3 18,-0.2 17,-0.1 -0.890 21.7-175.7-107.3 145.8 -32.0 26.7 23.6 184 184 A A + 0 0 2 16,-3.2 2,-0.8 -2,-0.4 17,-0.2 0.280 59.9 100.8-107.4 7.6 -29.2 24.1 23.9 185 185 A W + 0 0 87 15,-0.6 3,-0.1 11,-0.1 -2,-0.0 -0.830 45.7 179.2-107.0 107.0 -28.4 24.0 20.2 186 186 A N >> - 0 0 19 -2,-0.8 4,-2.4 1,-0.1 3,-1.4 -0.919 18.3-157.7-111.4 107.8 -25.4 26.0 19.1 187 187 A P T 34 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.786 93.9 57.5 -53.9 -32.0 -24.7 25.8 15.3 188 188 A E T 34 S+ 0 0 136 1,-0.1 4,-0.2 2,-0.1 -3,-0.0 0.833 115.9 34.0 -66.2 -33.0 -21.0 26.8 15.9 189 189 A D T X> S+ 0 0 34 -3,-1.4 4,-2.9 1,-0.1 3,-1.9 0.849 99.8 77.6 -90.1 -37.5 -20.4 23.8 18.3 190 190 A V T 3< S+ 0 0 29 -4,-2.4 -1,-0.1 1,-0.3 -2,-0.1 0.640 84.7 60.5 -56.5 -29.1 -22.6 21.1 16.8 191 191 A P T 34 S+ 0 0 103 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.819 124.6 16.8 -69.2 -25.8 -20.3 20.1 13.9 192 192 A T T <4 S+ 0 0 127 -3,-1.9 -2,-0.2 -4,-0.2 -3,-0.1 0.703 95.9 110.9-116.7 -30.4 -17.5 19.1 16.3 193 193 A M S < S- 0 0 27 -4,-2.9 -4,-0.0 1,-0.1 -3,-0.0 0.066 74.5-110.6 -55.1 158.2 -18.9 18.6 19.8 194 194 A A S S+ 0 0 91 1,-0.3 -1,-0.1 -52,-0.2 -4,-0.0 0.943 100.8 3.0 -54.7 -61.8 -19.2 15.3 21.6 195 195 A L S S- 0 0 83 -51,-0.3 -1,-0.3 0, 0.0 3,-0.1 -0.863 71.2-136.5-135.0 111.7 -23.1 15.1 21.6 196 196 A P - 0 0 29 0, 0.0 -11,-0.1 0, 0.0 4,-0.1 -0.387 55.6 -86.7 -51.9 127.5 -25.1 17.8 19.9 197 197 A P - 0 0 3 0, 0.0 21,-0.2 0, 0.0 -13,-0.1 -0.154 33.3-159.2 -60.9 132.0 -27.8 18.2 22.5 198 198 A C S S+ 0 0 24 1,-0.2 2,-1.2 -3,-0.1 20,-1.0 0.770 90.6 62.2 -68.5 -32.4 -30.8 15.8 22.4 199 199 A H E S+ E 0 217A 21 18,-0.2 18,-0.2 1,-0.2 -1,-0.2 -0.765 75.9 174.8 -98.8 87.6 -32.9 18.2 24.4 200 200 A T E - 0 0 18 -2,-1.2 -16,-3.2 16,-1.0 -15,-0.6 0.860 48.8 -11.7 -71.9 -41.0 -32.7 20.8 21.9 201 201 A L E -DE 183 216A 41 15,-1.4 15,-3.3 -18,-0.3 2,-0.3 -0.996 52.1-159.4-160.8 143.1 -34.9 23.6 23.1 202 202 A Y E -DE 182 215A 2 -20,-2.9 -20,-2.2 -2,-0.3 2,-0.4 -0.978 4.5-163.9-134.3 155.1 -37.5 24.4 25.7 203 203 A Q E -DE 181 214A 63 11,-3.2 11,-3.0 -2,-0.3 2,-0.2 -0.996 8.1-147.3-135.2 137.7 -40.2 27.1 26.1 204 204 A F E - E 0 213A 1 -24,-2.4 -24,-0.4 -2,-0.4 2,-0.3 -0.664 14.2-178.8 -94.4 160.7 -42.3 28.3 29.0 205 205 A Y E - E 0 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