==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-JAN-12 4DGT . COMPND 2 MOLECULE: PUTATIVE PYRIDOXAL PHOSPHATE-DEPENDENT TRANSFERAS . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE; . AUTHOR I.G.SHABALIN,O.ONOPRIYENKO,M.KUDRITSKA,M.CHRUSZCZ,S.GRIMSHAW . 774 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28921.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 64 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 266 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 3.0 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 4 3 1 2 2 0 2 1 3 6 0 4 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 4 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 PARALLEL BRIDGES PER LADDER . 6 6 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 2 0 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 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 2 A N 0 0 191 0, 0.0 2,-0.4 0, 0.0 286,-0.1 0.000 360.0 360.0 360.0 127.5 42.7 -2.7 -4.3 2 3 A Y - 0 0 73 285,-0.1 2,-1.6 288,-0.0 3,-0.1 -0.952 360.0-109.6-126.1 142.9 40.0 -0.4 -3.0 3 4 A N > + 0 0 106 -2,-0.4 3,-1.1 1,-0.2 0, 0.0 -0.562 44.8 163.4 -84.3 86.5 40.3 3.3 -3.6 4 5 A F T 3 S+ 0 0 10 -2,-1.6 -1,-0.2 1,-0.2 368,-0.1 0.552 70.2 70.0 -76.6 -10.4 41.0 4.8 -0.2 5 6 A N T 3 S+ 0 0 94 366,-0.2 -1,-0.2 -3,-0.1 368,-0.2 0.670 73.3 110.6 -74.1 -18.3 42.3 8.0 -1.8 6 7 A E < - 0 0 81 -3,-1.1 2,-0.5 1,-0.1 35,-0.1 -0.346 66.2-138.8 -62.5 130.8 38.7 8.8 -2.9 7 8 A I - 0 0 127 -2,-0.1 2,-0.5 363,-0.1 -1,-0.1 -0.774 15.6-162.5 -93.5 132.2 37.3 11.8 -1.0 8 9 A V - 0 0 27 -2,-0.5 2,-0.3 31,-0.3 436,-0.0 -0.966 18.8-127.9-115.3 123.9 33.7 11.4 0.0 9 10 A D + 0 0 119 -2,-0.5 3,-0.1 1,-0.1 -2,-0.0 -0.561 26.9 177.6 -68.8 127.5 31.8 14.5 1.0 10 11 A R > > + 0 0 1 -2,-0.3 3,-1.3 1,-0.1 5,-0.7 0.231 54.0 101.9-114.4 9.8 30.2 13.9 4.5 11 12 A S T 3 5S+ 0 0 63 1,-0.2 3,-0.2 2,-0.1 -1,-0.1 0.737 95.3 34.4 -60.4 -21.8 28.6 17.3 4.9 12 13 A N T 3 5S+ 0 0 119 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.165 96.1 90.4-114.7 15.6 25.2 15.6 3.9 13 14 A N T < 5S- 0 0 3 -3,-1.3 435,-0.2 2,-0.1 3,-0.1 0.117 96.8-117.6-105.8 13.7 25.9 12.3 5.5 14 15 A F T 5 + 0 0 58 1,-0.2 437,-1.6 -3,-0.2 2,-0.5 0.886 56.8 169.2 48.8 47.5 24.4 13.1 9.0 15 16 A S B >< -A 450 0A 1 -5,-0.7 4,-1.5 435,-0.2 435,-0.2 -0.800 37.6-158.3 -96.5 123.0 27.9 12.6 10.4 16 17 A S H > S+ 0 0 0 433,-2.2 4,-2.7 -2,-0.5 3,-0.2 0.895 95.8 60.9 -64.6 -34.4 28.6 13.6 14.0 17 18 A K H 4 S+ 0 0 0 432,-0.4 -1,-0.2 1,-0.2 17,-0.1 0.878 118.2 28.5 -55.6 -42.8 32.3 13.8 13.1 18 19 A W H 4 S+ 0 0 64 -3,-0.2 -1,-0.2 -8,-0.2 -2,-0.2 0.564 132.2 34.0 -92.4 -13.8 31.5 16.5 10.5 19 20 A S H < S+ 0 0 41 -4,-1.5 3,-0.3 -3,-0.2 -3,-0.2 0.530 106.5 60.0-127.1 -9.0 28.4 18.1 12.1 20 21 A E S X S+ 0 0 53 -4,-2.7 4,-0.7 -5,-0.2 -4,-0.1 0.024 71.9 96.7-112.0 26.3 28.8 17.9 15.9 21 22 A M H >>S+ 0 0 0 2,-0.2 4,-3.7 1,-0.1 5,-0.8 0.719 71.0 70.6 -80.7 -22.0 32.0 20.0 16.4 22 23 A E H >5S+ 0 0 125 -3,-0.3 4,-1.6 1,-0.2 -1,-0.1 0.949 99.7 48.2 -59.0 -48.4 30.0 23.2 17.2 23 24 A K H 45S+ 0 0 97 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.894 123.5 30.6 -49.2 -49.1 29.0 21.7 20.5 24 25 A K H <5S+ 0 0 91 -4,-0.7 -2,-0.2 1,-0.1 -1,-0.2 0.806 133.8 22.8 -93.8 -35.7 32.4 20.6 21.4 25 26 A Y H <5S- 0 0 19 -4,-3.7 -3,-0.2 2,-0.2 -2,-0.2 0.524 103.2-108.3-114.5 -13.0 34.8 23.1 19.8 26 27 A G S <> - 0 0 0 193,-0.3 4,-2.1 1,-0.1 3,-0.9 -0.172 41.5-114.3 -52.5 145.3 33.6 -2.4 1.8 44 45 A P H 3> S+ 0 0 73 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.859 116.3 58.5 -58.4 -31.5 31.7 -3.2 -1.3 45 46 A C H 3> S+ 0 0 33 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.838 106.8 48.4 -65.8 -35.2 30.4 -6.5 0.3 46 47 A I H <> S+ 0 0 0 -3,-0.9 4,-2.3 2,-0.2 5,-0.2 0.935 111.2 49.3 -67.8 -47.5 28.8 -4.4 3.1 47 48 A I H X S+ 0 0 13 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.920 112.3 47.9 -61.7 -44.8 27.2 -2.0 0.8 48 49 A D H X S+ 0 0 82 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.867 107.7 55.2 -67.3 -33.5 25.8 -4.8 -1.4 49 50 A S H X S+ 0 0 20 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.912 109.9 47.6 -63.0 -40.4 24.4 -6.7 1.7 50 51 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.889 110.6 51.3 -64.2 -45.7 22.6 -3.5 2.7 51 52 A K H X S+ 0 0 72 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.927 110.1 49.2 -57.5 -44.7 21.2 -3.1 -0.9 52 53 A N H X S+ 0 0 84 -4,-2.5 4,-0.5 1,-0.2 -2,-0.2 0.930 113.2 46.0 -65.4 -37.6 19.9 -6.6 -1.0 53 54 A R H >< S+ 0 0 2 -4,-2.2 3,-1.1 1,-0.2 4,-0.4 0.905 110.9 54.0 -70.7 -36.9 18.3 -6.3 2.4 54 55 A L H >< S+ 0 0 4 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.919 100.4 61.4 -62.4 -37.9 16.8 -2.9 1.3 55 56 A E H 3< S+ 0 0 120 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.601 85.4 74.8 -71.0 -10.2 15.3 -4.5 -1.8 56 57 A Q T << S- 0 0 54 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.767 89.5-151.3 -66.8 -28.4 13.2 -6.8 0.3 57 58 A E < + 0 0 53 -3,-1.9 373,-2.6 -4,-0.4 2,-0.4 0.559 61.4 94.2 72.1 13.3 11.0 -3.7 1.0 58 59 A I - 0 0 0 -5,-0.3 371,-0.1 371,-0.2 -1,-0.1 -0.999 47.8-174.2-138.8 130.6 9.8 -4.8 4.5 59 60 A Y + 0 0 0 566,-0.8 569,-2.3 -2,-0.4 570,-0.5 -0.392 30.9 139.6-130.2 56.1 11.5 -3.7 7.6 60 61 A G - 0 0 2 567,-0.2 211,-0.1 1,-0.2 365,-0.1 -0.053 64.4 -42.1 -85.9-173.4 9.8 -5.5 10.5 61 62 A Y - 0 0 59 1,-0.1 343,-2.0 342,-0.1 2,-0.4 -0.294 67.3-134.0 -54.0 135.5 11.2 -7.2 13.6 62 63 A T B -C 403 0C 5 207,-0.4 341,-0.3 341,-0.2 2,-0.2 -0.807 9.0-148.9-108.7 129.1 14.4 -9.2 12.7 63 64 A T - 0 0 17 339,-1.8 341,-0.1 -2,-0.4 345,-0.0 -0.601 22.7-124.0 -87.6 151.2 15.3 -12.7 13.8 64 65 A R - 0 0 74 -2,-0.2 339,-0.0 339,-0.0 2,-0.0 -0.880 28.0-147.7 -97.7 108.2 19.0 -13.5 14.2 65 66 A P >> - 0 0 32 0, 0.0 3,-1.7 0, 0.0 4,-0.7 -0.346 24.6-110.7 -75.9 158.0 19.8 -16.5 11.9 66 67 A D H 3> S+ 0 0 131 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.821 114.3 69.4 -57.0 -31.2 22.4 -19.0 12.9 67 68 A S H 3> S+ 0 0 37 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.737 91.8 62.5 -56.7 -26.4 24.7 -17.7 10.1 68 69 A Y H <> S+ 0 0 1 -3,-1.7 4,-1.3 2,-0.2 3,-0.4 0.996 109.8 34.7 -67.7 -61.3 25.1 -14.4 12.1 69 70 A N H X S+ 0 0 35 -4,-0.7 4,-2.6 1,-0.2 5,-0.2 0.852 114.5 60.8 -63.0 -30.2 26.8 -15.9 15.1 70 71 A E H X S+ 0 0 101 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.910 101.3 53.4 -63.7 -36.6 28.5 -18.4 12.9 71 72 A S H X S+ 0 0 0 -4,-1.8 4,-1.7 -3,-0.4 -1,-0.2 0.862 110.1 47.6 -61.4 -41.3 30.2 -15.5 11.0 72 73 A I H X S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 5,-0.2 0.932 111.2 50.4 -65.0 -49.9 31.5 -14.2 14.4 73 74 A V H X S+ 0 0 15 -4,-2.6 4,-2.0 1,-0.2 11,-0.2 0.923 112.6 47.2 -53.9 -46.1 32.8 -17.6 15.5 74 75 A N H X S+ 0 0 77 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.843 110.2 51.8 -69.5 -37.0 34.6 -18.1 12.3 75 76 A W H X>S+ 0 0 0 -4,-1.7 4,-2.9 -5,-0.2 5,-0.6 0.957 110.6 47.5 -59.0 -51.6 36.1 -14.6 12.3 76 77 A L H X5S+ 0 0 0 -4,-2.4 6,-1.8 1,-0.2 4,-1.4 0.876 115.2 47.5 -63.4 -39.0 37.5 -15.1 15.8 77 78 A Y H X5S+ 0 0 132 -4,-2.0 4,-1.3 -5,-0.2 -1,-0.2 0.971 119.1 35.6 -65.7 -49.6 38.9 -18.5 14.9 78 79 A R H <5S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.846 127.6 35.0 -81.0 -30.5 40.6 -17.6 11.7 79 80 A R H <5S+ 0 0 40 -4,-2.9 -3,-0.2 -5,-0.3 -1,-0.2 0.838 134.1 21.1 -90.8 -35.8 41.8 -14.1 12.6 80 81 A H H < - 0 0 122 -2,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.837 18.5-133.3 -97.7 141.3 31.1 -21.4 21.1 86 87 A S G > S+ 0 0 49 -2,-0.4 3,-1.8 1,-0.3 -1,-0.1 0.815 105.5 67.9 -58.3 -32.5 28.2 -19.7 19.5 87 88 A E G 3 S+ 0 0 134 1,-0.3 -1,-0.3 160,-0.0 -18,-0.0 0.578 90.2 64.4 -64.0 -14.4 26.3 -20.2 22.7 88 89 A W G < S+ 0 0 25 -3,-2.0 160,-2.5 159,-0.0 2,-0.3 0.534 83.1 101.6 -85.6 -5.4 28.7 -17.8 24.4 89 90 A L E < -D 247 0D 6 -3,-1.8 2,-0.4 158,-0.2 158,-0.2 -0.645 45.2-177.0 -93.9 135.7 27.6 -14.8 22.4 90 91 A I E -D 246 0D 11 156,-2.1 156,-2.0 -2,-0.3 2,-0.2 -0.991 25.0-126.8-123.1 130.7 25.2 -12.0 23.5 91 92 A Y E +D 245 0D 17 -2,-0.4 154,-0.2 154,-0.2 175,-0.1 -0.542 30.0 174.6 -69.8 137.0 24.1 -9.2 21.2 92 93 A S E -D 244 0D 0 152,-2.0 152,-1.4 -2,-0.2 3,-0.1 -0.990 38.2-131.0-136.7 145.1 24.5 -5.6 22.3 93 94 A P S S- 0 0 22 0, 0.0 2,-0.3 0, 0.0 150,-0.3 0.750 92.6 -6.0 -64.2 -20.5 23.9 -2.3 20.4 94 95 A G > - 0 0 18 148,-0.2 4,-1.6 1,-0.1 150,-0.2 -0.984 69.5-107.1-164.8 167.0 27.3 -1.2 21.6 95 96 A V H > S+ 0 0 13 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.917 114.6 50.3 -64.2 -50.4 30.3 -2.1 23.7 96 97 A I H > S+ 0 0 7 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.927 106.8 54.7 -66.1 -37.2 29.6 0.5 26.4 97 98 A P H > S+ 0 0 7 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.934 111.1 46.5 -52.7 -43.9 26.0 -0.5 26.9 98 99 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.922 112.4 49.0 -64.8 -46.6 27.1 -4.1 27.5 99 100 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.911 109.2 54.8 -62.7 -34.9 29.8 -3.0 30.0 100 101 A S H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.928 111.1 42.6 -63.1 -50.7 27.3 -0.8 31.8 101 102 A L H X S+ 0 0 2 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.866 111.4 55.7 -63.3 -37.8 24.9 -3.7 32.3 102 103 A L H X S+ 0 0 2 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.910 107.5 49.8 -61.7 -40.5 27.8 -6.0 33.3 103 104 A I H X S+ 0 0 0 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.949 111.4 49.0 -63.8 -43.1 28.8 -3.5 36.0 104 105 A N H < S+ 0 0 54 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.860 119.6 37.2 -64.0 -36.7 25.3 -3.3 37.3 105 106 A E H < S+ 0 0 54 -4,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.806 118.3 44.2 -86.8 -32.5 24.9 -7.1 37.4 106 107 A L H < S+ 0 0 45 -4,-2.8 2,-0.3 -5,-0.2 -2,-0.2 0.471 116.0 37.6 -94.9 -8.7 28.4 -8.3 38.5 107 108 A T S < S- 0 0 11 -4,-1.1 2,-0.3 -5,-0.2 3,-0.1 -0.909 74.3-121.0-135.2 169.3 29.0 -5.8 41.3 108 109 A K > - 0 0 162 -2,-0.3 3,-2.1 1,-0.1 -3,-0.1 -0.695 51.0 -74.3-105.1 158.1 27.1 -4.0 44.1 109 110 A A T 3 S+ 0 0 45 1,-0.3 23,-0.2 -2,-0.3 -1,-0.1 -0.244 120.4 20.8 -49.8 139.0 26.8 -0.3 44.5 110 111 A N T 3 S+ 0 0 114 21,-2.5 -1,-0.3 1,-0.3 22,-0.2 0.319 88.8 141.3 78.2 -0.6 30.0 1.3 45.7 111 112 A D < - 0 0 41 -3,-2.1 22,-2.7 20,-0.2 2,-0.3 -0.384 55.7-108.6 -64.6 151.7 32.1 -1.6 44.6 112 113 A K E -ef 133 161D 62 48,-0.7 50,-3.1 20,-0.2 51,-0.9 -0.676 32.0-173.8 -86.3 134.7 35.6 -0.8 43.2 113 114 A I E -ef 134 163D 0 20,-2.3 22,-2.7 -2,-0.3 2,-0.4 -0.996 15.0-142.4-130.2 128.3 36.3 -1.2 39.4 114 115 A M E +ef 135 164D 0 49,-2.6 51,-2.9 -2,-0.4 2,-0.3 -0.763 23.1 167.1-102.1 136.6 39.8 -0.7 38.0 115 116 A I E -e 136 0D 0 20,-2.2 22,-3.2 -2,-0.4 2,-0.5 -0.894 31.3-121.9-130.0 171.8 40.8 0.9 34.7 116 117 A Q - 0 0 3 49,-0.4 51,-0.1 -2,-0.3 20,-0.1 -0.955 39.5-117.0-121.0 114.5 44.1 2.1 33.2 117 118 A E S S+ 0 0 6 -2,-0.5 22,-2.7 2,-0.1 240,-0.1 -0.673 89.1 53.5 -99.2 151.4 44.4 5.8 32.1 118 119 A P S S+ 0 0 1 0, 0.0 55,-0.4 0, 0.0 2,-0.3 0.377 90.7 133.0 -79.1 142.0 44.9 7.5 29.8 119 120 A V - 0 0 0 237,-2.4 5,-0.2 -2,-0.1 -2,-0.1 -0.988 65.1 -55.5-154.8 156.9 42.0 5.6 28.2 120 121 A Y > - 0 0 55 51,-1.8 3,-2.1 -2,-0.3 4,-0.4 -0.047 57.1-128.8 -27.1 118.7 38.7 5.9 26.2 121 122 A S T >> S+ 0 0 53 1,-0.3 4,-1.9 2,-0.2 3,-1.1 0.740 99.3 70.9 -66.4 -29.6 36.7 8.2 28.4 122 123 A P H 3> S+ 0 0 21 0, 0.0 4,-2.7 0, 0.0 -1,-0.3 0.758 88.8 67.0 -57.2 -19.6 33.6 6.2 28.6 123 124 A F H <> S+ 0 0 1 -3,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.906 106.0 41.3 -62.4 -41.1 35.5 3.7 30.8 124 125 A N H <> S+ 0 0 35 -3,-1.1 4,-1.6 -4,-0.4 3,-0.2 0.946 119.4 43.4 -71.6 -50.7 35.7 6.4 33.5 125 126 A S H X S+ 0 0 47 -4,-1.9 4,-3.4 1,-0.2 5,-0.2 0.872 105.9 59.4 -71.2 -32.1 32.2 7.6 33.2 126 127 A V H X S+ 0 0 3 -4,-2.7 4,-0.8 1,-0.2 -1,-0.2 0.879 107.6 48.3 -70.0 -30.6 30.4 4.3 32.9 127 128 A V H ><>S+ 0 0 0 -4,-0.9 5,-2.0 -5,-0.3 3,-0.8 0.969 115.8 42.0 -66.8 -50.7 31.7 3.3 36.3 128 129 A K H ><5S+ 0 0 115 -4,-1.6 3,-2.1 1,-0.2 -2,-0.2 0.894 110.2 56.8 -64.8 -41.4 30.7 6.5 38.0 129 130 A N H 3<5S+ 0 0 73 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.702 106.2 52.0 -66.7 -18.5 27.3 6.7 36.2 130 131 A N T <<5S- 0 0 6 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.234 118.9-112.2 -94.8 9.6 26.5 3.2 37.7 131 132 A N T < 5S+ 0 0 98 -3,-2.1 -21,-2.5 1,-0.2 2,-0.3 0.873 75.1 129.3 57.4 38.8 27.4 4.4 41.3 132 133 A R < - 0 0 26 -5,-2.0 2,-0.5 -23,-0.2 -1,-0.2 -0.800 64.0-104.0-107.8 166.8 30.5 2.2 41.5 133 134 A E E -e 112 0D 84 -22,-2.7 -20,-2.3 -2,-0.3 2,-0.5 -0.770 28.5-138.1 -95.6 128.5 33.9 3.5 42.6 134 135 A L E -e 113 0D 25 -2,-0.5 2,-0.5 -22,-0.2 -20,-0.2 -0.729 15.2-169.3 -88.4 125.8 36.5 4.0 40.0 135 136 A I E -e 114 0D 24 -22,-2.7 -20,-2.2 -2,-0.5 2,-0.6 -0.969 10.1-157.1-112.0 119.3 40.1 3.0 40.8 136 137 A I E -e 115 0D 34 -2,-0.5 -20,-0.2 -22,-0.2 -22,-0.1 -0.895 14.3-172.6-101.6 124.4 42.6 4.1 38.2 137 138 A S - 0 0 0 -22,-3.2 13,-0.2 -2,-0.6 17,-0.1 -0.893 29.7-139.4-104.0 97.6 45.9 2.4 37.8 138 139 A P - 0 0 32 0, 0.0 12,-0.2 0, 0.0 15,-0.1 -0.222 15.4-113.0 -59.8 145.0 47.7 4.8 35.4 139 140 A L - 0 0 11 -22,-2.7 2,-0.6 219,-0.2 10,-0.2 -0.382 38.1-107.4 -61.9 150.4 49.8 3.2 32.6 140 141 A Q E -J 148 0E 88 8,-2.6 8,-1.7 -3,-0.1 2,-0.8 -0.790 24.1-151.5 -84.3 120.8 53.4 4.0 33.1 141 142 A K E -J 147 0E 79 -2,-0.6 6,-0.2 6,-0.2 5,-0.1 -0.842 23.6-146.6 -88.7 107.3 54.7 6.6 30.6 142 143 A L > - 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0 0 1 -2,-0.3 4,-0.4 -31,-0.3 13,-0.2 -0.982 38.6-125.9-167.8 158.2 7.2 5.8 17.6 620 233 B P S > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 6,-0.3 0.516 90.4 89.2 -83.2 -3.5 7.0 5.6 13.8 621 234 B T H >>S+ 0 0 12 10,-0.6 5,-1.2 2,-0.2 4,-1.1 0.886 89.2 35.7 -73.1 -46.7 7.4 1.8 14.0 622 235 B K H 45S+ 0 0 10 -33,-0.2 3,-0.4 3,-0.2 -1,-0.2 0.946 119.8 51.8 -70.8 -40.1 3.9 0.4 14.4 623 236 B T H 45S+ 0 0 0 -4,-0.4 -2,-0.2 -34,-0.4 -1,-0.2 0.861 125.0 23.2 -56.0 -47.9 2.5 3.1 12.1 624 237 B F H <5S- 0 0 0 -4,-2.2 -193,-0.3 -194,-0.0 -1,-0.2 0.356 104.8-114.6-111.8 2.6 4.9 2.5 9.2 625 238 B N T <5S+ 0 0 4 -4,-1.1 -566,-0.8 -3,-0.4 -3,-0.2 0.897 74.5 129.1 61.6 49.2 6.0 -1.1 9.8 626 239 B I >>< + 0 0 1 -5,-1.2 3,-2.0 -6,-0.3 4,-0.7 -0.049 12.8 127.1-125.8 36.3 9.6 -0.1 10.6 627 240 B A G >4 S+ 0 0 9 -6,-0.6 3,-0.8 1,-0.3 -567,-0.2 0.821 70.2 65.6 -63.2 -28.5 10.3 -1.9 13.8 628 241 B G G 34 S+ 0 0 1 -569,-2.3 -357,-2.4 1,-0.2 -356,-0.3 0.653 97.6 55.7 -65.0 -16.1 13.3 -3.4 12.2 629 242 B L G <4 S- 0 0 0 -3,-2.0 32,-0.3 -570,-0.5 29,-0.3 0.720 102.3-139.5 -86.0 -26.1 14.8 0.1 12.0 630 243 B Q << + 0 0 32 -3,-0.8 28,-0.4 -4,-0.7 2,-0.3 0.944 41.0 145.1 68.9 96.2 14.4 0.7 15.7 631 244 B S + 0 0 2 -150,-0.3 -10,-0.6 -4,-0.1 2,-0.3 -0.865 6.3 143.7-161.7 132.3 13.3 4.2 16.5 632 245 B S E -Q 480 0J 2 -152,-1.3 -152,-2.0 -2,-0.3 2,-0.3 -0.955 25.1-146.1-156.0 175.7 11.0 5.7 19.2 633 246 B Y E -QV 479 618J 3 -15,-2.7 -15,-2.2 -2,-0.3 2,-0.4 -0.973 5.6-143.5-146.8 158.2 10.8 8.8 21.3 634 247 B V E -QV 478 617J 0 -156,-2.2 -156,-2.3 -2,-0.3 2,-0.6 -0.966 12.3-147.2-124.2 134.7 9.7 9.9 24.8 635 248 B V E +QV 477 616J 0 -19,-3.0 -19,-1.9 -2,-0.4 -158,-0.2 -0.926 20.8 175.9-104.9 109.8 7.9 13.3 25.4 636 249 B L + 0 0 2 -160,-2.7 6,-0.1 -2,-0.6 -21,-0.1 -0.833 11.8 173.5-119.6 91.5 8.9 14.6 28.9 637 250 B P + 0 0 11 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.668 65.0 80.6 -76.1 -16.8 7.4 18.1 29.6 638 251 B D S > S- 0 0 37 -27,-0.2 4,-2.2 -24,-0.2 3,-0.5 -0.854 74.5-149.3 -87.3 121.7 8.7 18.0 33.2 639 252 B E H > S+ 0 0 126 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.817 95.3 55.8 -63.5 -32.2 12.4 18.9 33.2 640 253 B K H > S+ 0 0 161 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.905 109.9 45.6 -64.3 -41.3 13.1 16.7 36.3 641 254 B D H > S+ 0 0 13 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.893 111.9 53.3 -65.3 -40.8 11.7 13.7 34.5 642 255 B Y H X S+ 0 0 66 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.942 109.1 48.2 -61.2 -48.0 13.7 14.6 31.4 643 256 B K H X S+ 0 0 106 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.907 110.0 51.6 -61.9 -42.1 16.9 14.8 33.3 644 257 B L H X S+ 0 0 62 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.919 115.1 41.2 -60.1 -47.5 16.4 11.4 35.0 645 258 B L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.918 113.8 52.8 -70.4 -39.5 15.7 9.7 31.7 646 259 B D H X S+ 0 0 50 -4,-2.9 4,-2.0 -5,-0.3 -2,-0.2 0.926 111.2 47.9 -54.2 -47.0 18.6 11.6 29.9 647 260 B D H X S+ 0 0 94 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.2 0.878 109.3 53.0 -67.1 -35.1 20.9 10.5 32.7 648 261 B A H X S+ 0 0 1 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.933 109.8 47.6 -63.7 -46.4 19.7 6.8 32.4 649 262 B F H <>S+ 0 0 1 -4,-2.7 5,-2.2 2,-0.2 4,-0.4 0.856 110.7 52.6 -65.9 -31.1 20.4 6.8 28.7 650 263 B T H ><5S+ 0 0 53 -4,-2.0 3,-0.7 -5,-0.2 -2,-0.2 0.921 105.9 55.1 -64.7 -41.4 23.8 8.3 29.5 651 264 B R H 3<5S+ 0 0 21 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.866 116.9 34.0 -58.1 -43.7 24.4 5.5 32.0 652 265 B I T 3<5S- 0 0 2 -4,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.382 109.0-127.9 -94.0 2.2 23.7 2.7 29.4 653 266 B D T < 5 + 0 0 68 -3,-0.7 2,-0.6 -4,-0.4 -3,-0.2 0.891 59.4 141.1 51.5 50.1 25.3 4.9 26.6 654 267 B I < + 0 0 13 -5,-2.2 -1,-0.2 1,-0.1 -2,-0.1 -0.923 15.7 124.7-118.4 105.5 22.4 4.7 24.2 655 268 B K + 0 0 62 -2,-0.6 2,-0.3 1,-0.1 -176,-0.2 0.610 46.9 72.8-131.8 -30.1 22.0 8.1 22.6 656 269 B R - 0 0 74 -3,-0.2 2,-0.2 -205,-0.0 -1,-0.1 -0.771 67.0-126.4-107.9 141.2 22.2 7.9 18.7 657 270 B N - 0 0 2 -2,-0.3 -207,-0.4 -207,-0.2 2,-0.1 -0.519 36.7-108.9 -62.0 148.8 19.8 6.8 16.1 658 271 B N > - 0 0 0 -28,-0.4 4,-2.1 -29,-0.3 -417,-0.2 -0.473 38.7-104.1 -67.2 161.5 21.3 4.3 13.7 659 272 B C H > S+ 0 0 0 -419,-2.2 4,-1.2 1,-0.2 -418,-0.1 0.794 119.1 44.9 -64.1 -32.8 21.7 5.9 10.3 660 273 B F H > S+ 0 0 0 -420,-0.3 4,-2.4 2,-0.2 5,-0.2 0.879 109.6 53.4 -78.7 -42.7 18.7 4.3 8.7 661 274 B S H > S+ 0 0 0 -32,-0.3 4,-2.4 1,-0.2 5,-0.3 0.918 106.9 56.9 -55.9 -37.2 16.3 4.9 11.6 662 275 B L H X S+ 0 0 2 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.941 112.5 36.3 -61.2 -52.8 17.3 8.6 11.4 663 276 B V H X S+ 0 0 17 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.876 117.5 52.2 -73.8 -34.1 16.3 9.1 7.7 664 277 B A H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.877 106.6 52.8 -72.2 -34.6 13.3 6.8 7.8 665 278 B T H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 5,-0.3 0.960 113.6 42.1 -65.3 -50.6 11.7 8.4 10.8 666 279 B E H X S+ 0 0 43 -4,-1.5 4,-2.7 -5,-0.3 5,-0.3 0.926 115.8 49.7 -62.3 -42.6 11.9 11.9 9.3 667 280 B A H X>S+ 0 0 10 -4,-2.3 4,-2.5 2,-0.2 5,-0.5 0.894 109.2 52.2 -65.2 -37.7 10.7 10.6 5.9 668 281 B S H X5S+ 0 0 0 -4,-2.3 4,-2.3 3,-0.2 -2,-0.2 0.954 116.0 38.5 -66.5 -44.9 7.8 8.7 7.4 669 282 B Y H <5S+ 0 0 0 -4,-2.1 4,-0.3 2,-0.2 -2,-0.2 0.926 123.0 41.2 -75.3 -36.3 6.4 11.7 9.3 670 283 B N H <5S+ 0 0 69 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.857 136.7 13.2 -81.7 -28.3 7.2 14.4 6.6 671 284 B N H <5S+ 0 0 110 -4,-2.5 3,-0.5 -5,-0.3 4,-0.3 0.554 107.8 78.1-125.5 -10.7 6.1 12.3 3.6 672 285 B G X< + 0 0 0 -4,-2.3 4,-2.5 -5,-0.5 5,-0.1 0.364 61.3 97.2 -86.9 1.5 4.2 9.2 4.8 673 286 B E H > S+ 0 0 64 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.893 84.0 51.2 -58.3 -44.1 0.7 10.7 5.6 674 287 B S H > S+ 0 0 73 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.931 111.6 47.0 -60.7 -45.3 -0.8 9.7 2.3 675 288 B W H > S+ 0 0 8 -4,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.917 111.2 52.8 -58.9 -45.1 0.4 6.1 2.7 676 289 B L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.921 107.9 49.7 -58.1 -45.6 -1.0 6.1 6.2 677 290 B E H X S+ 0 0 89 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.898 113.4 47.6 -62.7 -36.4 -4.4 7.3 5.1 678 291 B S H X S+ 0 0 23 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.916 110.0 51.1 -71.1 -41.4 -4.5 4.6 2.4 679 292 B F H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.883 106.9 54.7 -59.0 -44.0 -3.4 1.9 4.8 680 293 B L H X S+ 0 0 18 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.832 108.3 49.2 -65.2 -35.3 -6.2 3.0 7.2 681 294 B E H X S+ 0 0 109 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.926 113.8 45.8 -65.2 -44.4 -8.8 2.5 4.5 682 295 B Y H X S+ 0 0 34 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.918 113.4 50.0 -63.5 -43.6 -7.4 -0.9 3.6 683 296 B L H X S+ 0 0 1 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.940 109.0 50.4 -60.0 -46.8 -7.2 -1.9 7.3 684 297 B E H X S+ 0 0 15 -4,-2.1 4,-3.0 1,-0.2 5,-0.2 0.924 110.0 52.0 -64.1 -36.4 -10.8 -0.9 8.0 685 298 B S H X S+ 0 0 60 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.926 109.4 49.0 -60.0 -43.1 -11.9 -2.9 4.9 686 299 B N H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.900 111.0 50.6 -62.3 -42.7 -10.0 -5.9 6.3 687 300 B I H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.954 111.2 47.4 -61.4 -45.1 -11.7 -5.4 9.7 688 301 B D H X S+ 0 0 77 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.899 113.4 48.9 -65.2 -39.7 -15.1 -5.2 8.3 689 302 B F H X S+ 0 0 47 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.937 112.2 47.8 -62.5 -46.0 -14.5 -8.3 6.1 690 303 B A H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.895 111.2 49.4 -67.1 -40.3 -13.1 -10.3 9.0 691 304 B I H X S+ 0 0 26 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.930 113.0 47.1 -68.7 -40.3 -16.0 -9.5 11.4 692 305 B K H X S+ 0 0 126 -4,-2.0 4,-2.1 -5,-0.2 5,-0.3 0.921 112.7 50.5 -64.5 -43.6 -18.6 -10.4 8.7 693 306 B Y H X S+ 0 0 34 -4,-2.6 4,-2.9 -5,-0.2 5,-0.4 0.920 113.5 44.8 -60.4 -46.3 -16.8 -13.6 8.0 694 307 B I H X S+ 0 0 1 -4,-2.7 4,-2.3 2,-0.2 7,-0.3 0.938 112.3 49.7 -64.2 -48.5 -16.6 -14.5 11.7 695 308 B N H < S+ 0 0 87 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.859 121.7 35.5 -64.9 -31.5 -20.2 -13.7 12.4 696 309 B E H < S+ 0 0 118 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.882 130.5 26.9 -83.6 -42.3 -21.4 -15.7 9.4 697 310 B N H < S+ 0 0 64 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.711 132.3 30.0-103.0 -21.7 -19.0 -18.6 9.4 698 311 B M S >< S+ 0 0 6 -4,-2.3 3,-2.1 -5,-0.4 -1,-0.2 -0.549 71.1 165.9-133.4 61.0 -17.9 -19.0 13.0 699 312 B P T 3 + 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.646 67.8 64.9 -66.0 -15.4 -21.0 -17.7 14.8 700 313 B K T 3 S+ 0 0 136 -3,-0.1 18,-0.4 -6,-0.1 2,-0.1 0.750 87.6 87.0 -75.5 -19.3 -20.1 -19.1 18.2 701 314 B L < - 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