==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 04-OCT-98 3THI . COMPND 2 MOLECULE: PROTEIN (THIAMINASE I); . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR N.CAMPOBASSO,T.P.BEGLEY,S.E.EALICK . 362 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15477.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 10.8 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 0.3 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 . 1 0.3 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 . 20 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 3 2 1 4 1 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 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 PARALLEL BRIDGES PER LADDER . 3 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 9 A I 0 0 103 0, 0.0 32,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 131.0 7.4 -1.5 -8.8 2 10 A T E -a 33 0A 65 30,-0.2 2,-0.5 33,-0.0 32,-0.2 -0.986 360.0-156.7-121.5 129.0 9.5 1.6 -9.1 3 11 A L E -a 34 0A 0 30,-3.3 32,-3.1 -2,-0.4 2,-0.6 -0.918 11.1-140.1-108.7 132.1 8.7 4.8 -7.2 4 12 A K E -a 35 0A 60 -2,-0.5 48,-1.9 45,-0.3 47,-1.1 -0.830 31.1-179.7 -90.4 121.2 9.9 8.2 -8.3 5 13 A V E -ab 36 52A 0 30,-1.5 32,-2.9 -2,-0.6 2,-0.4 -0.952 19.7-162.3-126.6 146.7 10.9 10.2 -5.2 6 14 A A E - b 0 53A 0 46,-1.9 48,-1.5 -2,-0.4 2,-0.1 -0.989 9.6-156.5-131.6 118.4 12.3 13.7 -4.7 7 15 A I - 0 0 18 -2,-0.4 32,-0.4 30,-0.4 47,-0.0 -0.437 43.7 -79.3 -84.2 165.2 14.0 14.7 -1.4 8 16 A Y - 0 0 15 1,-0.2 3,-0.1 -2,-0.1 9,-0.1 -0.576 40.5-158.5 -69.2 116.3 14.2 18.4 -0.3 9 17 A P S S+ 0 0 38 0, 0.0 2,-1.5 0, 0.0 -1,-0.2 0.725 74.1 80.1 -68.8 -23.9 17.1 19.9 -2.3 10 18 A Y + 0 0 107 3,-0.1 -2,-0.1 4,-0.1 3,-0.0 -0.425 69.2 104.1 -88.7 64.9 17.8 22.8 0.0 11 19 A V S S- 0 0 7 -2,-1.5 202,-0.1 -3,-0.1 6,-0.0 -0.925 82.5-108.5-135.4 156.9 19.8 21.0 2.7 12 20 A P S S+ 0 0 26 0, 0.0 202,-0.1 0, 0.0 -1,-0.1 0.869 113.0 18.9 -55.5 -37.5 23.6 21.1 3.3 13 21 A D > + 0 0 29 1,-0.1 4,-0.8 281,-0.1 3,-0.5 -0.781 61.5 175.6-141.6 94.3 23.9 17.5 2.0 14 22 A P H > S+ 0 0 49 0, 0.0 4,-2.4 0, 0.0 3,-0.5 0.838 81.9 63.4 -63.1 -37.1 21.1 16.2 -0.2 15 23 A A H > S+ 0 0 60 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.844 95.9 58.0 -58.0 -37.7 23.0 12.9 -0.8 16 24 A R H > S+ 0 0 8 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.866 108.8 46.5 -62.8 -35.1 22.9 12.0 2.9 17 25 A F H X S+ 0 0 1 -4,-0.8 4,-3.3 -3,-0.5 -2,-0.2 0.939 112.2 48.7 -71.1 -47.5 19.1 12.2 2.7 18 26 A Q H X S+ 0 0 88 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.949 115.8 44.3 -56.8 -49.3 18.9 10.1 -0.5 19 27 A A H X S+ 0 0 51 -4,-3.1 4,-2.7 2,-0.2 5,-0.2 0.928 113.7 50.8 -62.1 -44.0 21.2 7.5 1.1 20 28 A A H X S+ 0 0 1 -4,-2.3 4,-2.7 -5,-0.3 5,-0.2 0.944 113.0 46.0 -58.4 -49.1 19.2 7.7 4.3 21 29 A V H X S+ 0 0 0 -4,-3.3 4,-2.7 2,-0.2 -2,-0.2 0.905 112.8 48.8 -61.2 -45.7 15.9 7.2 2.5 22 30 A L H X S+ 0 0 62 -4,-2.7 4,-2.9 -5,-0.2 5,-0.2 0.947 113.5 47.0 -61.2 -48.4 17.2 4.3 0.3 23 31 A D H X S+ 0 0 48 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.945 116.3 43.0 -59.8 -51.6 18.7 2.4 3.2 24 32 A Q H X S+ 0 0 9 -4,-2.7 4,-0.6 -5,-0.2 -1,-0.2 0.856 114.9 50.5 -65.0 -34.9 15.6 2.8 5.4 25 33 A W H >X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 3,-1.1 0.941 107.7 52.9 -66.9 -48.1 13.2 2.0 2.5 26 34 A Q H 3< S+ 0 0 96 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.751 97.7 67.5 -58.3 -27.6 15.2 -1.1 1.6 27 35 A R H 3< S+ 0 0 148 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.831 120.5 16.5 -65.3 -30.6 14.9 -2.4 5.2 28 36 A Q H << S+ 0 0 99 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.632 140.3 30.6-115.6 -20.1 11.1 -2.9 4.8 29 37 A E >< + 0 0 40 -4,-2.9 3,-1.4 -5,-0.2 -2,-0.2 -0.473 61.8 155.6-139.8 63.3 10.6 -2.8 1.1 30 38 A P T 3 S+ 0 0 101 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.738 74.5 57.3 -63.6 -22.8 13.7 -4.2 -0.7 31 39 A G T 3 S+ 0 0 68 -3,-0.1 2,-0.7 -5,-0.1 -5,-0.1 0.435 88.8 83.6 -89.2 -1.6 11.8 -5.2 -3.8 32 40 A V S < S- 0 0 14 -3,-1.4 -30,-0.2 -7,-0.1 2,-0.1 -0.919 74.5-142.3-107.3 113.5 10.5 -1.7 -4.5 33 41 A K E -a 2 0A 139 -32,-1.8 -30,-3.3 -2,-0.7 2,-0.4 -0.395 6.0-145.9 -75.7 145.9 12.9 0.4 -6.4 34 42 A L E -a 3 0A 15 -32,-0.2 2,-0.6 -2,-0.1 -30,-0.2 -0.941 6.1-163.8-113.2 132.8 13.4 4.2 -5.8 35 43 A E E -a 4 0A 88 -32,-3.1 -30,-1.5 -2,-0.4 2,-0.3 -0.872 16.8-148.1-117.8 94.1 14.2 6.6 -8.6 36 44 A F E -a 5 0A 39 -2,-0.6 2,-0.3 -32,-0.2 -30,-0.2 -0.464 19.4-172.1 -66.9 126.4 15.5 9.8 -7.0 37 45 A T - 0 0 53 -32,-2.9 2,-0.7 -2,-0.3 -30,-0.4 -0.764 28.1-114.8-117.1 158.8 14.6 12.8 -9.1 38 46 A D + 0 0 163 -2,-0.3 2,-0.4 -32,-0.1 -32,-0.1 -0.887 47.8 159.3 -96.1 113.4 15.5 16.5 -8.8 39 47 A W - 0 0 13 -2,-0.7 2,-0.5 -32,-0.4 15,-0.2 -0.986 22.6-165.7-140.8 131.3 12.4 18.4 -8.0 40 48 A D >> - 0 0 25 -2,-0.4 3,-1.4 1,-0.1 4,-0.8 -0.960 12.5-159.8-120.8 117.3 12.1 21.9 -6.5 41 49 A S T 34 S+ 0 0 1 -2,-0.5 3,-0.2 13,-0.3 -1,-0.1 0.773 91.9 66.4 -63.4 -24.7 8.7 23.1 -5.1 42 50 A Y T 34 S+ 0 0 57 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.690 119.6 17.4 -70.3 -20.8 10.0 26.7 -5.4 43 51 A S T <4 S+ 0 0 91 -3,-1.4 2,-0.3 1,-0.2 -1,-0.2 0.224 124.5 46.0-136.3 13.5 10.2 26.5 -9.2 44 52 A A < - 0 0 35 -4,-0.8 -1,-0.2 -3,-0.2 -5,-0.0 -0.988 62.7-131.8-160.1 147.6 8.0 23.6 -10.1 45 53 A D - 0 0 55 -2,-0.3 -5,-0.1 1,-0.1 -3,-0.0 -0.543 56.5 -75.3 -90.3 161.3 4.7 21.9 -9.5 46 54 A P - 0 0 3 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.415 48.3-127.8 -61.8 122.6 4.6 18.1 -8.9 47 55 A P > - 0 0 54 0, 0.0 3,-2.0 0, 0.0 222,-0.1 -0.464 21.4-116.3 -68.3 146.3 5.1 16.1 -12.1 48 56 A D T 3 S+ 0 0 109 1,-0.3 223,-0.1 -2,-0.1 221,-0.0 0.806 115.5 47.2 -52.4 -32.6 2.4 13.5 -12.7 49 57 A D T 3 S+ 0 0 91 223,-0.1 2,-0.9 -46,-0.0 -45,-0.3 0.335 83.8 100.8 -95.3 6.6 5.0 10.7 -12.4 50 58 A L < - 0 0 2 -3,-2.0 221,-0.2 1,-0.2 219,-0.1 -0.845 50.7-176.4 -93.2 106.5 6.7 12.0 -9.2 51 59 A D + 0 0 16 -47,-1.1 218,-2.5 -2,-0.9 2,-0.4 0.874 63.9 15.5 -71.9 -47.5 5.2 9.7 -6.6 52 60 A V E S+bC 5 268A 0 -48,-1.9 -46,-1.9 216,-0.2 2,-0.3 -0.996 71.5 160.9-133.3 140.1 6.6 11.1 -3.3 53 61 A F E -bC 6 267A 0 214,-2.1 214,-3.2 -2,-0.4 2,-0.5 -0.990 34.6-124.3-157.3 157.0 8.4 14.5 -2.8 54 62 A V E + C 0 266A 0 -48,-1.5 -13,-0.3 -2,-0.3 2,-0.3 -0.916 33.9 179.4-109.0 129.5 9.3 16.9 -0.2 55 63 A L E - C 0 265A 0 210,-2.4 210,-2.2 -2,-0.5 2,-0.4 -0.883 35.8-103.8-129.1 158.0 8.1 20.5 -0.6 56 64 A D E > - C 0 264A 2 -2,-0.3 3,-2.0 208,-0.2 208,-0.2 -0.708 35.5-128.0 -78.6 130.1 8.4 23.8 1.4 57 65 A S G >> S+ 0 0 0 206,-3.1 285,-0.6 -2,-0.4 3,-0.5 0.524 100.7 78.5 -60.1 -8.6 5.0 24.3 3.1 58 66 A I G 34 S+ 0 0 0 1,-0.2 284,-0.5 283,-0.2 4,-0.3 0.858 100.8 44.9 -67.0 -27.3 4.6 27.9 1.7 59 67 A F G <> S+ 0 0 1 -3,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.499 88.5 93.9 -90.8 -4.8 3.6 26.0 -1.4 60 68 A L H <> S+ 0 0 0 -3,-0.5 4,-2.7 -4,-0.2 5,-0.2 0.895 81.8 50.8 -54.4 -52.4 1.3 23.5 0.4 61 69 A S H X S+ 0 0 0 281,-0.6 4,-2.7 -4,-0.5 -1,-0.2 0.892 112.3 48.0 -55.2 -43.9 -2.0 25.4 0.0 62 70 A H H > S+ 0 0 38 281,-0.3 4,-1.8 280,-0.3 -1,-0.2 0.946 112.7 47.1 -62.5 -52.5 -1.4 25.8 -3.7 63 71 A F H <>S+ 0 0 0 -4,-2.4 5,-2.3 2,-0.2 6,-0.7 0.890 115.5 47.0 -58.2 -41.0 -0.5 22.1 -4.2 64 72 A V H ><5S+ 0 0 8 -4,-2.7 3,-1.9 -5,-0.2 -2,-0.2 0.967 112.7 45.7 -66.1 -54.4 -3.5 21.0 -2.2 65 73 A D H 3<5S+ 0 0 77 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.754 109.2 57.8 -62.4 -25.0 -6.1 23.3 -3.8 66 74 A A T 3<5S- 0 0 53 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.509 114.7-117.1 -82.7 -5.3 -4.8 22.3 -7.2 67 75 A G T < 5S+ 0 0 41 -3,-1.9 -3,-0.2 -4,-0.2 -2,-0.1 0.724 77.5 125.7 76.9 25.0 -5.5 18.7 -6.5 68 76 A Y < + 0 0 63 -5,-2.3 202,-2.9 -6,-0.2 203,-0.4 0.750 55.6 70.4 -82.9 -30.0 -1.8 17.6 -6.7 69 77 A L E -D 269 0A 7 -6,-0.7 200,-0.2 200,-0.3 30,-0.1 -0.610 67.4-138.7-101.8 154.0 -1.6 15.9 -3.3 70 78 A L E -D 268 0A 36 198,-2.5 198,-0.5 -2,-0.2 -6,-0.0 -0.938 32.5-125.2-105.7 119.9 -3.0 12.7 -1.7 71 79 A P - 0 0 32 0, 0.0 2,-0.6 0, 0.0 27,-0.2 -0.256 12.5-129.4 -67.4 151.8 -4.1 13.3 1.9 72 80 A F B -G 97 0B 5 25,-3.3 25,-0.8 27,-0.1 27,-0.1 -0.909 17.8-150.5-102.0 116.4 -2.9 11.2 4.8 73 81 A G > - 0 0 34 -2,-0.6 3,-1.1 1,-0.1 4,-0.2 -0.437 37.2-100.9 -76.5 163.8 -5.6 9.8 7.0 74 82 A S G > S+ 0 0 112 1,-0.3 3,-0.8 2,-0.2 6,-0.2 0.756 127.3 60.6 -57.0 -22.8 -4.7 9.3 10.7 75 83 A Q G 3 S+ 0 0 175 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.849 100.9 52.7 -70.1 -38.2 -4.2 5.6 9.6 76 84 A D G < S+ 0 0 28 -3,-1.1 2,-0.5 2,-0.1 -1,-0.2 0.221 91.5 88.9 -84.7 11.3 -1.5 6.6 7.1 77 85 A I X - 0 0 17 -3,-0.8 3,-0.5 -4,-0.2 2,-0.4 -0.959 69.1-143.8-116.3 121.2 0.6 8.5 9.5 78 86 A D T 3 S- 0 0 85 -2,-0.5 -2,-0.1 1,-0.2 -3,-0.0 -0.716 75.9 -14.6 -86.8 128.8 3.3 6.7 11.5 79 87 A Q T >> + 0 0 112 -2,-0.4 3,-1.9 1,-0.1 4,-0.5 0.867 69.7 173.0 46.8 54.0 3.9 7.8 15.1 80 88 A A G X4 S+ 0 0 32 -3,-0.5 3,-1.0 1,-0.3 -1,-0.1 0.790 71.1 69.4 -58.6 -26.7 2.0 11.1 14.8 81 89 A E G 34 S+ 0 0 154 1,-0.2 -1,-0.3 230,-0.0 -2,-0.1 0.644 95.6 52.1 -68.4 -16.4 2.5 11.5 18.6 82 90 A D G <4 S+ 0 0 15 -3,-1.9 230,-2.8 2,-0.1 231,-0.2 0.576 89.9 96.5 -94.2 -13.5 6.3 12.0 18.2 83 91 A V B << S-I 311 0C 6 -3,-1.0 228,-0.2 -4,-0.5 227,-0.0 -0.512 92.9 -97.6 -76.7 141.4 5.8 14.8 15.6 84 92 A L >> - 0 0 4 226,-3.2 4,-2.6 -2,-0.2 3,-0.7 -0.486 31.7-132.2 -61.7 124.9 6.0 18.3 16.8 85 93 A P H 3> S+ 0 0 89 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.875 105.3 49.6 -45.9 -48.3 2.3 19.5 17.3 86 94 A F H 3> S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 253,-0.4 0.841 112.3 49.8 -66.0 -28.8 2.8 22.8 15.5 87 95 A A H <> S+ 0 0 0 -3,-0.7 4,-0.6 2,-0.2 -1,-0.2 0.952 111.5 45.9 -73.2 -49.2 4.5 21.0 12.6 88 96 A L H >< S+ 0 0 31 -4,-2.6 3,-0.9 1,-0.2 -2,-0.2 0.901 114.8 49.5 -60.4 -38.9 1.7 18.4 12.2 89 97 A Q H >< S+ 0 0 101 -4,-2.6 3,-1.7 -5,-0.3 -1,-0.2 0.884 104.5 57.5 -68.1 -39.5 -0.9 21.1 12.5 90 98 A G H 3< S+ 0 0 5 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.595 99.2 62.6 -68.4 -8.4 0.9 23.2 9.8 91 99 A A T << S+ 0 0 0 -3,-0.9 7,-3.1 -4,-0.6 8,-0.4 0.332 85.9 99.8 -97.8 5.8 0.6 20.3 7.4 92 100 A K E < +H 97 0B 73 -3,-1.7 2,-0.3 5,-0.2 5,-0.2 -0.774 38.9 164.3-101.1 142.0 -3.2 20.3 7.5 93 101 A R E > S+H 96 0B 25 3,-2.9 3,-1.5 -2,-0.4 -3,-0.0 -0.984 70.2 7.2-152.2 134.4 -5.7 21.8 4.9 94 102 A N T 3 S- 0 0 112 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.842 132.9 -57.9 62.4 33.4 -9.4 21.2 4.4 95 103 A G T 3 S+ 0 0 79 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.544 118.8 106.7 74.0 10.4 -9.4 19.2 7.6 96 104 A E E < S- H 0 93B 81 -3,-1.5 -3,-2.9 -23,-0.0 2,-0.5 -0.914 73.0-122.0-126.4 147.3 -6.8 16.8 6.2 97 105 A V E +GH 72 92B 15 -25,-0.8 -25,-3.3 -2,-0.3 -5,-0.2 -0.730 30.7 176.3 -81.0 124.4 -3.0 16.2 6.8 98 106 A Y + 0 0 24 -7,-3.1 170,-0.3 -2,-0.5 2,-0.3 0.399 58.7 25.4-113.0 3.9 -1.4 16.7 3.4 99 107 A G - 0 0 0 -8,-0.4 168,-0.2 -11,-0.2 -1,-0.2 -0.988 68.9-121.7-164.2 151.6 2.3 16.2 4.2 100 108 A L E -E 266 0A 4 166,-2.5 166,-2.5 -2,-0.3 -12,-0.1 -0.902 37.9-121.1-102.5 111.2 4.5 14.5 6.7 101 109 A P E +E 265 0A 4 0, 0.0 164,-0.2 0, 0.0 209,-0.2 -0.285 45.7 157.3 -52.3 120.5 6.8 17.1 8.5 102 110 A Q E + 0 0 1 162,-2.5 208,-0.7 1,-0.4 2,-0.4 0.727 60.7 21.4-114.7 -45.2 10.4 16.2 7.8 103 111 A I E -EF 264 309A 2 161,-1.8 161,-2.9 206,-0.2 -1,-0.4 -0.988 58.5-163.5-133.5 138.7 12.5 19.4 8.3 104 112 A L E -EF 263 308A 0 204,-3.3 204,-1.1 -2,-0.4 2,-0.3 -0.867 15.1-167.8-115.0 151.2 11.8 22.6 10.1 105 113 A C E +E 262 0A 9 157,-2.1 157,-2.6 -2,-0.3 2,-0.3 -0.996 15.6 156.8-147.6 146.1 13.7 25.8 9.6 106 114 A T - 0 0 27 -2,-0.3 126,-0.8 155,-0.2 2,-0.1 -0.986 40.9-106.4-161.2 148.0 14.3 29.3 11.0 107 115 A N E -J 231 0D 36 -2,-0.3 143,-0.4 124,-0.2 2,-0.3 -0.499 39.7-166.9 -71.6 149.8 16.9 32.0 11.0 108 116 A L E -J 230 0D 1 122,-2.5 122,-1.6 141,-0.2 2,-0.8 -0.927 26.0-109.6-134.9 158.0 18.8 32.2 14.3 109 117 A L E -JK 229 248D 0 139,-3.7 139,-0.8 -2,-0.3 2,-0.4 -0.830 35.3-165.1 -93.1 109.8 21.1 34.9 15.7 110 118 A F E +JK 228 247D 0 118,-3.9 118,-2.2 -2,-0.8 2,-0.3 -0.778 15.4 163.3 -96.5 134.8 24.6 33.6 15.7 111 119 A Y E -JK 227 246D 32 135,-2.7 135,-2.6 -2,-0.4 2,-0.2 -0.914 39.6 -87.7-141.6 167.9 27.3 35.4 17.8 112 120 A R E > - 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0 0 139 -5,-0.7 -1,-0.2 85,-0.1 -2,-0.2 -0.963 68.3-130.7-122.1 126.8 -1.8 37.4 14.6 172 180 A Y + 0 0 53 -2,-0.5 2,-0.3 -3,-0.1 88,-0.0 -0.447 32.5 173.9 -70.3 144.8 -0.8 34.1 12.9 173 181 A T - 0 0 52 -2,-0.1 168,-0.4 168,-0.1 -7,-0.1 -0.981 39.1-145.1-150.2 146.4 -2.3 33.5 9.5 174 182 A E - 0 0 48 -2,-0.3 -113,-0.1 166,-0.1 -2,-0.0 0.324 47.3-124.9 -91.0 5.3 -1.8 30.9 6.8 175 183 A Y + 0 0 10 167,-0.2 168,-1.4 1,-0.1 -2,-0.0 0.853 49.8 163.1 53.2 43.0 -2.3 33.7 4.3 176 184 A D S S+ 0 0 94 1,-0.2 2,-0.6 167,-0.2 169,-0.4 0.910 83.9 40.0 -52.2 -39.5 -5.1 32.0 2.5 177 185 A L S S- 0 0 155 166,-0.1 -1,-0.2 167,-0.1 -2,-0.1 -0.953 98.2-140.9-109.3 118.2 -5.6 35.5 1.3 178 186 A L - 0 0 26 -2,-0.6 -2,-0.0 1,-0.1 164,-0.0 -0.627 25.8-101.5 -80.7 147.0 -2.2 37.1 0.6 179 187 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 -0.174 39.4 -91.7 -68.0 156.0 -1.7 40.8 1.6 180 188 A P - 0 0 93 0, 0.0 169,-0.0 0, 0.0 0, 0.0 -0.341 19.6-145.3 -65.8 146.7 -1.8 43.8 -0.8 181 189 A L S S+ 0 0 30 1,-0.3 3,-0.3 3,-0.1 0, 0.0 0.274 81.4 80.0 -92.4 6.9 1.6 44.8 -2.3 182 190 A D S S+ 0 0 140 1,-0.5 -1,-0.3 2,-0.0 2,-0.1 -0.784 93.0 27.0-163.2 113.0 0.2 48.4 -2.1 183 191 A P S S- 0 0 104 0, 0.0 -1,-0.5 0, 0.0 2,-0.1 0.429 92.1-153.4 -79.8 144.3 0.3 49.8 0.4 184 192 A L - 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0 0 3 -4,-3.4 4,-2.2 -5,-0.2 5,-0.2 0.032 23.3 -99.6 102.6 143.2 25.3 46.2 3.8 201 209 A E H > S+ 0 0 102 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.967 118.8 36.9 -61.3 -59.1 23.4 46.2 0.5 202 210 A K H > S+ 0 0 133 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.909 117.4 51.1 -63.3 -45.8 25.8 44.2 -1.6 203 211 A P H >4 S+ 0 0 5 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.935 112.9 46.4 -59.8 -41.1 26.8 41.8 1.1 204 212 A S H 3< S+ 0 0 0 -4,-2.2 -53,-2.5 1,-0.2 -52,-0.2 0.792 117.9 43.5 -69.5 -26.4 23.1 41.1 1.9 205 213 A Q H 3< S+ 0 0 58 -4,-1.6 -1,-0.2 -5,-0.2 -52,-0.2 0.473 85.5 128.3 -97.4 -3.0 22.4 40.7 -1.8 206 214 A Y << - 0 0 64 -4,-1.1 -54,-0.3 -3,-0.6 -55,-0.1 -0.247 35.0-173.7 -61.3 135.0 25.4 38.6 -2.7 207 215 A V - 0 0 100 -57,-0.1 6,-0.1 -55,-0.0 2,-0.1 -0.989 25.6-127.9-129.9 113.4 24.9 35.3 -4.5 208 216 A P > - 0 0 12 0, 0.0 3,-2.1 0, 0.0 7,-0.0 -0.375 15.1-122.6 -64.9 144.9 28.1 33.2 -4.9 209 217 A E T 3 S+ 0 0 202 1,-0.3 0, 0.0 2,-0.1 0, 0.0 0.726 113.1 53.8 -58.6 -23.1 29.1 32.0 -8.4 210 218 A D T 3 S- 0 0 116 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.342 110.1-121.2 -94.1 3.7 29.1 28.4 -7.1 211 219 A G < + 0 0 59 -3,-2.1 2,-0.7 1,-0.2 -2,-0.1 0.713 49.6 166.9 64.6 21.2 25.5 28.7 -5.7 212 220 A D > - 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0 0 11 -3,-1.5 -223,-0.1 -221,-0.2 -269,-0.0 -0.161 52.6-147.1 -53.6 138.1 0.4 7.9 -7.9 273 281 A A S S+ 0 0 79 1,-0.2 -1,-0.2 2,-0.1 -224,-0.0 0.615 95.5 50.0 -81.4 -10.8 -0.3 4.4 -9.2 274 282 A H > + 0 0 60 1,-0.1 4,-3.1 2,-0.1 -1,-0.2 -0.512 64.3 165.6-130.5 71.2 0.8 3.1 -5.8 275 283 A P H > S+ 0 0 55 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.827 78.6 40.6 -52.2 -48.9 -1.0 5.1 -3.0 276 284 A E H > S+ 0 0 126 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.868 117.6 47.5 -74.1 -34.8 -0.2 2.8 -0.0 277 285 A L H > S+ 0 0 31 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.887 113.4 50.2 -70.6 -39.5 3.4 2.1 -1.1 278 286 A A H X S+ 0 0 0 -4,-3.1 4,-2.8 2,-0.2 -2,-0.2 0.903 110.7 48.1 -65.8 -41.4 3.8 5.9 -1.6 279 287 A K H X S+ 0 0 14 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.878 110.7 52.8 -65.1 -37.7 2.3 6.6 1.8 280 288 A K H X S+ 0 0 79 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.916 111.5 45.5 -64.0 -43.2 4.6 4.0 3.2 281 289 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 5,-0.2 0.908 109.1 54.7 -66.4 -45.1 7.6 5.7 1.6 282 290 A A H X S+ 0 0 0 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.923 109.9 48.6 -54.6 -43.6 6.5 9.2 2.7 283 291 A N H X S+ 0 0 5 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.898 110.8 48.9 -63.7 -43.4 6.5 7.8 6.3 284 292 A V H >< S+ 0 0 6 -4,-1.9 3,-1.4 2,-0.2 6,-0.4 0.957 109.9 52.4 -61.3 -48.5 9.9 6.3 5.9 285 293 A M H 3< S+ 0 0 0 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.799 117.8 38.0 -58.8 -28.2 11.3 9.6 4.5 286 294 A A H 3< S+ 0 0 1 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.427 92.5 121.7-101.9 -1.1 9.8 11.4 7.5 287 295 A S S S+ 0 0 9 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.882 113.1 54.3 -61.7 -38.8 12.8 9.4 13.0 289 297 A D H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.930 110.8 44.0 -60.7 -50.3 15.3 6.8 11.9 290 298 A T H > S+ 0 0 0 -6,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.934 115.1 46.9 -62.2 -50.6 15.7 8.2 8.4 291 299 A V H X S+ 0 0 4 -4,-2.4 4,-2.1 1,-0.2 5,-0.2 0.897 111.5 51.5 -62.4 -39.4 16.0 11.9 9.5 292 300 A E H X S+ 0 0 42 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.923 112.0 47.1 -62.9 -41.1 18.5 11.0 12.2 293 301 A Q H < S+ 0 0 39 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.861 111.7 50.8 -67.4 -36.4 20.6 9.1 9.6 294 302 A A H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.839 113.9 43.6 -70.1 -36.6 20.4 12.0 7.1 295 303 A L H < S+ 0 0 2 -4,-2.1 10,-2.2 -5,-0.2 11,-0.3 0.781 99.2 85.7 -79.3 -32.6 21.5 14.6 9.7 296 304 A R S < S- 0 0 48 -4,-1.9 2,-0.2 -5,-0.2 7,-0.1 -0.393 95.6 -96.2 -70.9 146.8 24.3 12.5 11.2 297 305 A P - 0 0 33 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.483 35.8-168.1 -64.4 129.9 27.7 12.5 9.5 298 306 A Q + 0 0 91 5,-0.2 2,-0.3 -2,-0.2 -2,-0.0 0.365 63.3 20.4-104.1 4.0 28.0 9.5 7.1 299 307 A A S > S- 0 0 63 4,-0.1 3,-1.5 0, 0.0 2,-0.1 -0.948 98.9 -61.5-159.7 170.6 31.7 9.6 6.3 300 308 A D T 3 S+ 0 0 175 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.374 117.7 19.7 -65.0 135.3 35.0 10.9 7.6 301 309 A G T 3 S+ 0 0 67 1,-0.3 -1,-0.2 -2,-0.1 2,-0.2 0.241 94.6 127.6 92.0 -13.6 35.3 14.6 7.9 302 310 A Q < - 0 0 62 -3,-1.5 -1,-0.3 -63,-0.0 3,-0.1 -0.511 42.7-156.5 -81.4 146.5 31.5 15.2 7.8 303 311 A Y - 0 0 83 -2,-0.2 -5,-0.2 1,-0.1 -67,-0.1 -0.654 36.9 -79.4-113.3 166.0 29.6 17.2 10.4 304 312 A P - 0 0 5 0, 0.0 -8,-0.2 0, 0.0 -65,-0.1 -0.351 37.0-125.9 -61.7 148.7 25.9 17.0 11.4 305 313 A Q - 0 0 0 -10,-2.2 -69,-0.5 1,-0.1 -68,-0.2 0.774 28.6-145.6 -70.2 -19.7 23.7 18.8 8.9 306 314 A Y + 0 0 6 -11,-0.3 -71,-0.2 1,-0.2 2,-0.2 0.736 44.5 149.5 59.1 26.1 22.3 20.8 11.8 307 315 A L - 0 0 2 -74,-0.2 -1,-0.2 -75,-0.1 -202,-0.1 -0.500 54.1-106.1 -80.6 156.2 18.9 20.9 10.2 308 316 A L E -F 104 0A 3 -204,-1.1 -204,-3.3 -2,-0.2 -1,-0.1 -0.791 31.0-145.5 -93.4 115.4 15.9 20.9 12.5 309 317 A P E -F 103 0A 1 0, 0.0 -206,-0.2 0, 0.0 -207,-0.1 -0.356 8.0-141.4 -72.1 160.7 14.0 17.6 12.7 310 318 A A S S+ 0 0 1 -208,-0.7 -226,-3.2 -209,-0.2 2,-0.4 0.446 79.9 76.1-101.7 -2.7 10.2 17.6 13.1 311 319 A R B >> S-I 83 0C 11 -228,-0.2 4,-0.9 -209,-0.2 3,-0.5 -0.877 73.2-140.3-112.1 141.3 10.1 14.6 15.5 312 320 A H H >> S+ 0 0 49 -230,-2.8 4,-2.5 -2,-0.4 3,-0.6 0.900 98.9 67.0 -62.4 -43.7 11.1 14.6 19.2 313 321 A Q H 3> S+ 0 0 85 -231,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.807 97.2 53.3 -47.3 -37.8 12.9 11.3 18.8 314 322 A V H <> S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.899 110.1 46.2 -69.5 -40.3 15.6 12.7 16.5 315 323 A Y H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 3,-0.5 0.882 96.4 68.9 -79.9 -38.8 21.1 13.4 18.4 319 327 A M T 3< S+ 0 0 62 -4,-2.1 7,-0.2 1,-0.2 -1,-0.2 0.662 88.4 66.6 -58.0 -19.8 21.8 15.5 21.5 320 328 A Q T 34 S+ 0 0 143 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.1 0.988 118.7 22.4 -63.4 -56.2 23.9 12.8 23.2 321 329 A D T <4 S+ 0 0 88 -3,-0.5 -2,-0.2 -4,-0.5 -1,-0.2 0.789 134.9 39.9 -80.6 -31.9 26.6 13.0 20.5 322 330 A Y >< - 0 0 45 -4,-2.8 3,-2.2 1,-0.1 -1,-0.2 -0.768 63.1-174.7-125.5 85.9 25.8 16.6 19.4 323 331 A P T >> S+ 0 0 79 0, 0.0 3,-1.4 0, 0.0 4,-1.0 0.632 79.1 76.1 -52.8 -18.9 24.8 18.8 22.4 324 332 A I H 3> S+ 0 0 10 1,-0.3 4,-2.1 2,-0.2 3,-0.4 0.892 86.3 62.9 -60.9 -36.6 24.0 21.6 19.9 325 333 A Y H <> S+ 0 0 0 -3,-2.2 4,-1.6 1,-0.2 -1,-0.3 0.617 92.9 63.3 -64.2 -12.3 20.8 19.7 19.2 326 334 A S H <> S+ 0 0 52 -3,-1.4 4,-2.0 -4,-0.2 -1,-0.2 0.933 107.0 42.1 -75.8 -46.2 19.7 20.2 22.9 327 335 A E H X S+ 0 0 77 -4,-1.0 4,-1.7 -3,-0.4 -2,-0.2 0.897 115.5 50.3 -66.3 -39.7 19.6 23.9 22.3 328 336 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.871 107.3 54.3 -66.3 -38.3 17.9 23.4 18.9 329 337 A A H X S+ 0 0 10 -4,-1.6 4,-1.7 1,-0.2 -2,-0.2 0.944 105.8 53.6 -60.2 -45.6 15.3 21.1 20.5 330 338 A Q H < S+ 0 0 149 -4,-2.0 3,-0.2 1,-0.2 -2,-0.2 0.905 109.9 46.9 -53.7 -49.0 14.5 23.8 23.1 331 339 A I H >< S+ 0 0 22 -4,-1.7 3,-1.1 1,-0.2 -1,-0.2 0.902 113.3 47.9 -62.5 -43.7 13.8 26.4 20.3 332 340 A V H 3< S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.711 105.8 59.8 -73.0 -20.8 11.7 24.0 18.3 333 341 A N T 3< S+ 0 0 70 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.397 70.1 127.5 -90.4 5.5 9.6 23.0 21.3 334 342 A K X - 0 0 119 -3,-1.1 3,-1.8 -4,-0.2 -3,-0.0 -0.443 60.6-138.0 -63.4 122.9 8.4 26.6 22.0 335 343 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.762 100.0 58.3 -56.4 -26.8 4.6 26.3 22.3 336 344 A S T 3 S+ 0 0 47 2,-0.0 -2,-0.1 -79,-0.0 -3,-0.0 0.559 79.1 124.0 -82.7 -6.4 4.0 29.5 20.3 337 345 A N < - 0 0 2 -3,-1.8 2,-0.3 -79,-0.1 -77,-0.2 -0.200 39.4-173.1 -56.6 145.8 5.9 28.1 17.3 338 346 A R E -o 260 0F 107 -79,-2.7 -77,-2.4 -249,-0.0 2,-0.3 -0.984 26.1-111.6-143.0 151.1 4.0 28.1 14.0 339 347 A V E -o 261 0F 1 -253,-0.4 2,-0.8 -2,-0.3 -77,-0.2 -0.615 34.2-119.2 -83.0 136.6 4.6 26.8 10.5 340 348 A F + 0 0 0 -79,-3.3 -77,-0.4 -2,-0.3 2,-0.4 -0.715 43.4 174.3 -80.9 109.7 5.1 29.4 7.8 341 349 A R - 0 0 0 -2,-0.8 2,-0.3 -168,-0.4 -283,-0.2 -0.926 15.6-163.5-120.2 143.5 2.3 28.9 5.3 342 350 A L - 0 0 0 -285,-0.6 -281,-0.6 -284,-0.5 -280,-0.3 -0.937 28.5 -98.0-126.8 149.1 1.2 31.0 2.2 343 351 A G > - 0 0 0 -168,-1.4 3,-1.6 -2,-0.3 -281,-0.3 0.036 39.9 -94.1 -59.7 171.4 -2.0 30.9 0.3 344 352 A P T 3 S+ 0 0 17 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.713 122.0 58.7 -56.1 -31.2 -2.8 29.1 -3.0 345 353 A E T >> + 0 0 124 -169,-0.4 4,-2.4 1,-0.2 3,-0.5 0.212 69.2 122.2 -91.1 18.8 -1.9 32.1 -5.1 346 354 A V H <> + 0 0 0 -3,-1.6 4,-2.5 1,-0.2 5,-0.2 0.862 67.7 54.8 -48.0 -48.7 1.6 32.2 -3.7 347 355 A R H 3> S+ 0 0 55 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.904 112.4 42.2 -57.2 -43.9 3.3 31.9 -7.1 348 356 A T H <> S+ 0 0 80 -3,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.943 114.3 51.1 -68.4 -46.3 1.5 34.9 -8.6 349 357 A W H X S+ 0 0 19 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.825 108.6 53.4 -59.1 -34.3 1.9 37.0 -5.4 350 358 A L H X S+ 0 0 18 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.883 109.0 47.5 -69.1 -39.9 5.7 36.2 -5.5 351 359 A K H < S+ 0 0 149 -4,-1.6 4,-0.4 -5,-0.2 -2,-0.2 0.931 114.1 47.8 -65.7 -44.0 6.0 37.4 -9.1 352 360 A D H >< S+ 0 0 70 -4,-2.6 3,-0.7 1,-0.2 -2,-0.2 0.830 107.9 57.1 -62.9 -38.6 4.1 40.6 -8.2 353 361 A A H >X S+ 0 0 1 -4,-1.9 4,-3.3 1,-0.2 3,-2.0 0.882 98.1 57.7 -63.5 -42.4 6.2 41.1 -5.1 354 362 A K T 3< S+ 0 0 143 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.624 100.7 59.9 -67.8 -8.9 9.6 41.2 -6.8 355 363 A Q T <4 S+ 0 0 135 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.479 122.3 20.6 -93.3 -2.9 8.3 44.1 -8.9 356 364 A V T <> S+ 0 0 44 -3,-2.0 4,-2.0 -4,-0.1 -2,-0.2 0.634 111.4 64.8-134.4 -33.3 7.7 46.2 -5.8 357 365 A L H X S+ 0 0 2 -4,-3.3 4,-2.1 1,-0.2 5,-0.2 0.901 97.8 54.5 -65.8 -47.3 9.8 44.9 -2.8 358 366 A P H > S+ 0 0 56 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.851 112.0 46.6 -57.3 -34.4 13.3 45.6 -4.2 359 367 A E H >4 S+ 0 0 155 2,-0.2 3,-0.6 3,-0.2 -2,-0.2 0.949 111.1 50.6 -70.2 -49.7 12.3 49.3 -4.8 360 368 A A H 3< S+ 0 0 29 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.783 115.0 45.1 -57.7 -30.6 10.8 49.6 -1.3 361 369 A L H 3< 0 0 11 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.671 360.0 360.0 -89.8 -19.3 14.0 48.2 0.2 362 370 A G << 0 0 61 -4,-1.1 -3,-0.2 -3,-0.6 -2,-0.1 0.567 360.0 360.0 97.8 360.0 16.4 50.3 -1.9