==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 14-NOV-96 1UCW . COMPND 2 MOLECULE: TRANSALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.JIA,Y.LINDQVIST,G.SCHNEIDER . 632 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26817.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 487 77.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 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 . 2 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 . 29 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 282 44.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 2 4 0 6 2 0 2 0 2 2 0 2 0 0 0 2 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 4 6 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 . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 T 0 0 110 0, 0.0 255,-2.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0-170.3 43.8 22.0 0.0 2 3 A D B > -A 255 0A 32 253,-0.2 4,-2.2 1,-0.1 3,-0.4 -0.656 360.0-106.3 -94.8 161.2 41.6 22.3 3.1 3 4 A K H > S+ 0 0 44 251,-2.7 4,-2.5 248,-0.8 249,-0.2 0.811 116.4 54.8 -54.4 -39.6 42.4 20.9 6.6 4 5 A L H > S+ 0 0 6 247,-1.0 4,-1.6 250,-0.2 -1,-0.2 0.921 110.3 45.2 -63.1 -46.0 40.0 18.0 6.4 5 6 A T H 4 S+ 0 0 64 -3,-0.4 4,-0.4 1,-0.2 -1,-0.2 0.898 114.2 49.9 -64.8 -39.7 41.4 16.7 3.1 6 7 A S H >< S+ 0 0 3 -4,-2.2 3,-1.2 1,-0.2 4,-0.4 0.890 107.0 55.3 -67.1 -36.3 44.9 17.1 4.5 7 8 A L H >X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.3 3,-1.4 0.851 94.8 67.7 -65.4 -35.9 43.9 15.2 7.7 8 9 A R T 3< S+ 0 0 97 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.654 88.1 67.6 -60.3 -18.3 42.8 12.2 5.7 9 10 A Q T <4 S+ 0 0 135 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.849 119.1 18.1 -69.4 -35.7 46.4 11.5 4.7 10 11 A Y T <4 S+ 0 0 69 -3,-1.4 2,-0.4 -4,-0.4 -2,-0.2 0.711 126.7 44.2-105.9 -32.3 47.3 10.6 8.2 11 12 A T S < S- 0 0 2 -4,-2.9 2,-0.5 225,-0.0 -1,-0.2 -0.966 73.8-123.4-128.1 138.4 44.1 9.9 10.0 12 13 A T E -b 240 0B 40 227,-2.0 229,-1.6 -2,-0.4 2,-0.4 -0.619 35.8-133.4 -75.6 120.8 40.9 8.0 9.2 13 14 A V E -b 241 0B 5 -2,-0.5 16,-2.6 227,-0.2 17,-0.8 -0.658 25.5-177.0 -84.8 128.6 38.0 10.5 9.5 14 15 A V E -bc 242 30B 0 227,-2.2 229,-2.7 -2,-0.4 2,-0.5 -0.960 20.7-132.2-124.4 138.6 34.9 9.3 11.4 15 16 A A E -bc 243 31B 0 15,-2.0 17,-2.5 -2,-0.4 2,-1.0 -0.836 8.6-150.6 -97.5 131.3 31.7 11.4 11.8 16 17 A D E + c 0 32B 19 227,-2.7 2,-0.3 -2,-0.5 17,-0.2 -0.778 59.4 80.7-101.7 87.6 30.2 11.7 15.3 17 18 A T - 0 0 18 15,-1.4 15,-0.2 -2,-1.0 -2,-0.1 -0.945 69.2-131.8-176.8 161.1 26.5 12.1 14.7 18 19 A G S S+ 0 0 1 -2,-0.3 2,-0.6 19,-0.2 15,-0.1 0.372 76.4 108.1-103.1 1.5 23.3 10.2 14.0 19 20 A D >> - 0 0 56 1,-0.1 3,-1.0 -3,-0.0 4,-0.5 -0.714 58.0-155.9 -85.6 121.3 22.4 12.7 11.2 20 21 A I H 3> S+ 0 0 33 -2,-0.6 4,-1.5 1,-0.2 3,-0.4 0.685 86.1 74.0 -69.6 -17.9 22.7 11.3 7.7 21 22 A A H 3> S+ 0 0 45 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.859 94.6 51.5 -63.6 -35.6 23.2 14.8 6.2 22 23 A A H <> S+ 0 0 5 -3,-1.0 4,-2.1 2,-0.2 -1,-0.2 0.744 103.6 58.2 -73.6 -24.0 26.7 15.0 7.6 23 24 A M H X S+ 0 0 2 -4,-0.5 4,-1.5 -3,-0.4 -1,-0.2 0.912 107.8 46.8 -70.6 -40.2 27.6 11.6 6.0 24 25 A K H < S+ 0 0 139 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.865 115.7 46.1 -68.8 -35.5 26.7 13.0 2.6 25 26 A L H < S+ 0 0 124 -4,-1.5 -2,-0.2 1,-0.1 -1,-0.2 0.848 124.9 24.1 -76.8 -41.1 28.7 16.2 3.1 26 27 A Y H < S- 0 0 30 -4,-2.1 -2,-0.2 -5,-0.1 -3,-0.2 0.479 85.8-140.8-108.8 -5.1 32.0 14.9 4.6 27 28 A Q < - 0 0 155 -4,-1.5 -14,-0.1 -5,-0.2 -4,-0.1 0.902 28.7-170.4 45.3 60.1 32.2 11.3 3.3 28 29 A P - 0 0 2 0, 0.0 62,-0.3 0, 0.0 -14,-0.2 -0.369 28.7-130.9 -76.5 162.7 33.7 9.7 6.5 29 30 A Q S S+ 0 0 85 -16,-2.6 61,-2.3 59,-0.1 2,-0.3 0.900 89.1 8.1 -76.8 -44.4 34.9 6.1 6.6 30 31 A D E -c 14 0B 5 -17,-0.8 -15,-2.0 60,-0.2 2,-0.3 -0.807 68.4-145.4-127.2 174.3 33.0 5.3 9.7 31 32 A A E -cd 15 92B 0 60,-2.4 62,-1.2 -2,-0.3 2,-0.4 -0.954 7.7-154.7-141.7 152.0 30.3 6.9 11.9 32 33 A T E -cd 16 93B 0 -17,-2.5 -15,-1.4 -2,-0.3 2,-0.3 -0.985 9.4-179.2-132.8 143.3 29.6 6.9 15.6 33 34 A T - 0 0 1 60,-1.4 98,-0.0 -2,-0.4 -15,-0.0 -0.838 2.3-173.7-128.6 169.1 26.5 7.4 17.7 34 35 A N >> - 0 0 14 -2,-0.3 4,-2.4 60,-0.1 3,-0.5 -0.914 47.9 -86.7-152.8 166.2 25.9 7.4 21.5 35 36 A P H 3> S+ 0 0 7 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.806 126.6 51.4 -51.6 -33.3 22.6 7.7 23.5 36 37 A S H 3> S+ 0 0 26 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.881 112.3 45.9 -71.9 -37.7 22.6 11.5 23.5 37 38 A L H <> S+ 0 0 32 -3,-0.5 4,-2.7 2,-0.2 -19,-0.2 0.858 111.1 52.3 -72.9 -35.7 23.1 11.6 19.7 38 39 A I H X S+ 0 0 8 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.828 110.0 49.1 -69.0 -32.4 20.4 9.0 19.2 39 40 A L H < S+ 0 0 14 -4,-1.5 4,-0.4 -5,-0.2 -2,-0.2 0.887 113.8 46.3 -72.9 -40.0 18.0 11.1 21.3 40 41 A N H >< S+ 0 0 96 -4,-1.8 3,-1.3 1,-0.2 4,-0.4 0.895 110.0 53.9 -67.7 -40.4 18.9 14.2 19.3 41 42 A A H >< S+ 0 0 3 -4,-2.7 3,-1.5 1,-0.3 6,-0.3 0.846 99.4 62.7 -63.4 -35.0 18.5 12.2 16.0 42 43 A A T 3< S+ 0 0 8 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.687 95.9 60.3 -65.6 -18.4 15.0 11.2 17.0 43 44 A Q T < S+ 0 0 110 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.594 79.1 103.8 -84.3 -14.0 13.9 14.9 17.0 44 45 A I S X S- 0 0 36 -3,-1.5 3,-1.8 -4,-0.4 4,-0.3 -0.606 72.2-139.3 -71.7 121.5 14.8 15.2 13.3 45 46 A P G > S+ 0 0 99 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.776 100.2 59.2 -51.4 -33.6 11.5 15.2 11.3 46 47 A E G > S+ 0 0 140 1,-0.3 3,-0.7 2,-0.1 4,-0.3 0.789 98.2 61.6 -67.9 -25.6 12.9 13.0 8.5 47 48 A Y G X> S+ 0 0 7 -3,-1.8 4,-1.6 -6,-0.3 3,-0.7 0.508 73.7 95.5 -81.7 -0.3 13.6 10.3 11.1 48 49 A R H <> S+ 0 0 113 -3,-1.3 4,-2.8 -4,-0.3 -1,-0.2 0.876 80.3 57.0 -56.1 -41.0 9.9 10.0 12.0 49 50 A K H <> S+ 0 0 171 -3,-0.7 4,-2.1 -4,-0.3 -1,-0.3 0.861 105.2 51.7 -58.3 -38.5 9.6 7.0 9.6 50 51 A L H <> S+ 0 0 22 -3,-0.7 4,-1.9 -4,-0.3 -1,-0.2 0.856 110.1 48.0 -67.8 -36.8 12.4 5.3 11.5 51 52 A I H X S+ 0 0 5 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.943 112.2 48.6 -70.3 -44.8 10.6 5.8 14.8 52 53 A D H X S+ 0 0 71 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.874 110.8 51.8 -64.5 -32.5 7.3 4.5 13.3 53 54 A D H X S+ 0 0 79 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.890 109.9 49.6 -69.1 -40.5 9.2 1.5 11.9 54 55 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.954 114.0 44.1 -62.4 -50.5 10.7 0.8 15.3 55 56 A V H X S+ 0 0 10 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.904 114.2 49.6 -62.4 -44.0 7.3 1.0 17.1 56 57 A A H X S+ 0 0 56 -4,-2.6 4,-0.7 -5,-0.2 -1,-0.2 0.868 112.9 46.9 -65.6 -36.8 5.6 -1.1 14.4 57 58 A W H X S+ 0 0 56 -4,-2.1 4,-0.7 -5,-0.2 3,-0.4 0.886 110.1 53.5 -71.8 -39.6 8.2 -3.8 14.5 58 59 A A H >X S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.2 4,-1.3 0.954 105.8 52.4 -59.8 -50.4 8.2 -3.9 18.3 59 60 A K H 3< S+ 0 0 85 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.711 107.0 54.7 -59.7 -23.4 4.4 -4.5 18.4 60 61 A Q H 3< S+ 0 0 163 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.623 105.0 53.5 -85.3 -15.5 4.9 -7.4 16.0 61 62 A Q H << S- 0 0 93 -3,-1.8 2,-0.3 -4,-0.7 -2,-0.2 0.743 123.8 -9.8 -89.9 -28.5 7.5 -9.1 18.3 62 63 A S < - 0 0 19 -4,-1.3 -1,-0.3 1,-0.0 0, 0.0 -0.985 45.9-133.8-163.2 165.4 5.3 -9.1 21.4 63 64 A N S S+ 0 0 161 -2,-0.3 2,-0.6 -3,-0.1 -4,-0.1 0.295 76.2 105.5-106.1 6.8 2.1 -7.9 23.1 64 65 A D > - 0 0 92 1,-0.1 4,-2.3 2,-0.0 3,-0.2 -0.810 62.0-151.7 -93.4 118.3 3.9 -6.9 26.3 65 66 A R H > S+ 0 0 134 -2,-0.6 4,-2.0 1,-0.2 5,-0.2 0.810 94.0 56.8 -57.9 -36.7 4.4 -3.2 26.7 66 67 A A H > S+ 0 0 62 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.940 111.9 40.9 -62.1 -47.8 7.5 -3.5 28.8 67 68 A Q H > S+ 0 0 85 -3,-0.2 4,-3.2 1,-0.2 -2,-0.2 0.868 110.9 60.0 -67.8 -37.1 9.3 -5.5 26.1 68 69 A Q H X S+ 0 0 20 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.872 103.2 49.9 -60.0 -41.2 7.8 -3.3 23.4 69 70 A I H X S+ 0 0 26 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.897 115.4 43.6 -65.3 -40.4 9.5 -0.2 24.8 70 71 A V H X S+ 0 0 49 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.907 114.7 48.9 -72.3 -41.4 12.9 -2.0 24.9 71 72 A D H X S+ 0 0 6 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.898 113.5 46.7 -66.4 -39.2 12.5 -3.5 21.5 72 73 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.834 111.3 49.7 -72.9 -36.1 11.5 -0.2 19.9 73 74 A T H X S+ 0 0 2 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.891 114.5 45.5 -70.9 -37.5 14.3 1.8 21.5 74 75 A D H X S+ 0 0 7 -4,-2.0 4,-2.3 2,-0.2 3,-0.2 0.965 113.4 49.7 -68.0 -47.3 16.9 -0.8 20.4 75 76 A K H X S+ 0 0 21 -4,-2.5 4,-3.3 1,-0.2 -2,-0.2 0.867 107.3 54.5 -59.3 -40.1 15.4 -1.0 16.9 76 77 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.907 108.9 48.4 -61.8 -40.7 15.4 2.8 16.5 77 78 A A H X S+ 0 0 13 -4,-1.5 4,-1.5 -3,-0.2 -1,-0.2 0.913 115.3 45.1 -65.5 -40.3 19.1 2.8 17.3 78 79 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.893 110.7 54.1 -70.9 -35.5 19.6 0.1 14.8 79 80 A N H X S+ 0 0 8 -4,-3.3 4,-1.9 1,-0.2 -2,-0.2 0.880 108.3 48.2 -66.2 -41.1 17.4 1.8 12.2 80 81 A I H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.860 111.7 51.7 -67.9 -32.6 19.5 5.0 12.5 81 82 A G H X S+ 0 0 1 -4,-1.5 4,-2.2 -5,-0.2 -2,-0.2 0.865 106.1 54.6 -70.9 -34.4 22.6 2.8 12.1 82 83 A L H X S+ 0 0 30 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.905 106.9 50.0 -65.3 -42.5 21.1 1.2 9.0 83 84 A E H < S+ 0 0 54 -4,-1.9 3,-0.5 1,-0.2 4,-0.3 0.888 111.8 48.9 -64.3 -38.8 20.5 4.6 7.3 84 85 A I H >X S+ 0 0 0 -4,-1.5 3,-2.0 1,-0.2 4,-1.0 0.892 103.0 59.9 -68.7 -40.0 24.1 5.6 8.0 85 86 A L H 3< S+ 0 0 6 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.728 96.1 63.3 -62.0 -22.4 25.6 2.3 6.7 86 87 A K T 3< S+ 0 0 144 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.679 112.7 35.9 -73.8 -18.4 24.0 3.1 3.3 87 88 A L T <4 S+ 0 0 62 -3,-2.0 -2,-0.2 -4,-0.3 -1,-0.2 0.480 111.0 63.0-112.9 -8.4 26.3 6.2 3.2 88 89 A V < - 0 0 4 -4,-1.0 -59,-0.1 2,-0.1 -58,-0.1 -0.961 61.0-151.9-122.3 139.6 29.5 5.0 4.8 89 90 A P S S+ 0 0 101 0, 0.0 -59,-0.1 0, 0.0 -60,-0.1 0.641 81.1 48.4 -79.4 -16.5 31.8 2.3 3.6 90 91 A G S S- 0 0 11 -61,-2.3 -60,-0.2 -62,-0.3 2,-0.2 0.407 97.4 -41.6 -95.7-132.3 33.1 1.4 7.1 91 92 A R - 0 0 33 37,-0.1 -60,-2.4 2,-0.0 2,-0.4 -0.626 33.5-143.9-107.6 160.4 31.6 0.8 10.5 92 93 A I E -de 31 128B 0 35,-2.1 37,-2.6 -2,-0.2 2,-0.6 -0.963 14.3-143.3-120.1 137.6 28.8 2.2 12.6 93 94 A S E -de 32 129B 1 -62,-1.2 -60,-1.4 -2,-0.4 2,-0.4 -0.932 18.7-178.4-105.0 122.1 29.1 2.4 16.4 94 95 A T E - e 0 130B 2 35,-2.1 37,-2.7 -2,-0.6 2,-0.4 -0.985 19.9-134.8-119.7 128.5 25.9 1.7 18.4 95 96 A E E - e 0 131B 17 -2,-0.4 37,-0.2 35,-0.2 3,-0.1 -0.695 10.1-129.3 -94.4 135.6 26.0 2.0 22.2 96 97 A V - 0 0 5 35,-2.2 37,-0.1 -2,-0.4 5,-0.1 -0.254 50.3 -70.4 -70.5 160.1 24.5 -0.4 24.7 97 98 A D > - 0 0 17 1,-0.2 3,-1.7 2,-0.1 -1,-0.2 -0.289 42.1-145.9 -52.8 118.9 22.2 0.7 27.5 98 99 A A G > S+ 0 0 3 203,-0.3 3,-2.0 1,-0.3 204,-0.2 0.722 92.0 75.3 -63.7 -21.8 24.5 2.7 29.9 99 100 A R G 3 S+ 0 0 98 1,-0.3 3,-0.3 202,-0.2 -1,-0.3 0.645 93.4 55.3 -65.5 -12.3 22.4 1.4 32.9 100 101 A L G X S+ 0 0 39 -3,-1.7 3,-2.5 1,-0.2 7,-0.3 0.362 73.1 112.4-101.5 6.3 24.2 -1.9 32.4 101 102 A S T < S+ 0 0 8 -3,-2.0 37,-0.4 1,-0.3 34,-0.2 0.614 80.7 42.7 -53.7 -24.4 27.7 -0.4 32.6 102 103 A Y T 3 S+ 0 0 133 -3,-0.3 2,-0.5 35,-0.1 -1,-0.3 0.115 100.8 81.7-110.9 20.1 28.5 -2.2 35.9 103 104 A D <> - 0 0 84 -3,-2.5 4,-1.6 1,-0.2 5,-0.1 -0.934 55.1-172.0-129.4 107.5 27.0 -5.5 34.9 104 105 A T H > S+ 0 0 35 -2,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.942 86.2 45.7 -63.6 -50.5 29.2 -7.7 32.7 105 106 A E H > S+ 0 0 130 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.874 112.7 49.3 -64.9 -36.8 26.6 -10.3 31.9 106 107 A A H > S+ 0 0 25 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.841 110.5 52.7 -71.0 -32.9 23.8 -7.8 31.1 107 108 A S H X S+ 0 0 2 -4,-1.6 4,-2.2 -7,-0.3 -2,-0.2 0.880 108.7 48.5 -69.9 -38.8 26.3 -6.0 28.8 108 109 A I H X S+ 0 0 21 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.941 113.5 48.5 -65.4 -44.4 27.1 -9.2 26.9 109 110 A A H X S+ 0 0 60 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.939 113.3 45.6 -60.5 -49.9 23.4 -10.0 26.6 110 111 A K H X S+ 0 0 29 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.872 111.2 52.6 -64.0 -37.5 22.5 -6.5 25.3 111 112 A A H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.924 109.7 48.8 -65.1 -43.2 25.4 -6.3 22.9 112 113 A K H X S+ 0 0 89 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.791 108.7 54.7 -66.5 -29.0 24.4 -9.7 21.4 113 114 A R H X S+ 0 0 80 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.923 108.8 46.4 -70.6 -45.3 20.8 -8.4 21.1 114 115 A L H X S+ 0 0 3 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.881 113.5 50.1 -63.7 -38.7 21.9 -5.3 19.1 115 116 A I H X S+ 0 0 9 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.904 108.7 52.5 -66.2 -40.0 24.1 -7.5 16.9 116 117 A K H X S+ 0 0 108 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.909 108.2 50.9 -62.6 -40.5 21.1 -9.8 16.4 117 118 A L H X S+ 0 0 2 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.879 111.7 46.9 -65.0 -38.4 19.0 -6.8 15.3 118 119 A Y H ><>S+ 0 0 0 -4,-1.9 5,-1.9 1,-0.2 3,-1.1 0.921 111.6 51.1 -69.1 -40.2 21.6 -5.8 12.8 119 120 A N H ><5S+ 0 0 71 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.844 103.3 59.9 -65.2 -31.3 21.9 -9.3 11.6 120 121 A D H 3<5S+ 0 0 98 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.736 103.7 51.5 -67.2 -23.6 18.2 -9.4 11.2 121 122 A A T <<5S- 0 0 49 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.291 125.2-104.3 -95.1 6.6 18.6 -6.5 8.7 122 123 A G T < 5S+ 0 0 66 -3,-1.7 2,-0.4 1,-0.3 -3,-0.2 0.351 77.8 135.7 88.2 -6.2 21.2 -8.4 6.8 123 124 A I < - 0 0 36 -5,-1.9 -1,-0.3 -6,-0.2 -2,-0.2 -0.621 45.6-140.0 -80.1 129.9 24.2 -6.5 8.2 124 125 A S > - 0 0 62 -2,-0.4 3,-2.1 -3,-0.1 4,-0.3 -0.488 24.5-103.1 -89.0 162.6 27.2 -8.6 9.2 125 126 A N G > S+ 0 0 43 1,-0.3 3,-1.1 2,-0.2 26,-0.4 0.680 111.5 70.9 -56.3 -24.3 29.4 -8.1 12.3 126 127 A D G 3 S+ 0 0 97 1,-0.2 -1,-0.3 24,-0.1 24,-0.0 0.561 97.1 51.4 -74.8 -4.3 32.3 -6.5 10.3 127 128 A R G < S+ 0 0 68 -3,-2.1 -35,-2.1 -36,-0.1 2,-0.3 0.457 102.4 75.3-107.7 -0.3 30.3 -3.4 9.8 128 129 A I E < -e 92 0B 1 -3,-1.1 2,-0.4 -4,-0.3 23,-0.4 -0.859 51.4-168.8-120.6 147.4 29.4 -2.9 13.4 129 130 A L E -e 93 0B 2 -37,-2.6 -35,-2.1 -2,-0.3 2,-0.6 -0.994 20.4-144.1-128.0 117.7 31.1 -1.7 16.6 130 131 A I E -ef 94 152B 0 21,-2.6 23,-2.8 -2,-0.4 2,-0.5 -0.772 19.1-139.6 -85.2 123.1 29.2 -2.3 19.8 131 132 A X E +ef 95 153B 2 -37,-2.7 -35,-2.2 -2,-0.6 2,-0.3 -0.746 27.1 172.6 -89.9 122.4 29.9 0.7 22.1 132 133 A L E - f 0 154B 2 21,-2.0 23,-2.2 -2,-0.5 2,-0.1 -0.975 36.5-107.0-128.4 144.8 30.5 -0.1 25.9 133 134 A A E - f 0 155B 5 -2,-0.3 2,-1.6 21,-0.2 23,-0.2 -0.446 35.8-116.3 -68.6 142.2 31.6 2.2 28.8 134 135 A S + 0 0 0 21,-2.2 24,-0.2 4,-0.1 2,-0.2 -0.238 67.3 131.5 -78.5 49.6 35.2 1.5 29.9 135 136 A T S > S- 0 0 4 -2,-1.6 4,-2.2 -34,-0.2 5,-0.2 -0.469 76.9-100.7 -87.1 171.3 34.5 0.3 33.4 136 137 A W H > S+ 0 0 30 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.912 125.9 51.6 -61.0 -39.2 36.2 -2.9 34.5 137 138 A Q H > S+ 0 0 51 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.857 108.7 48.5 -65.7 -38.4 32.9 -4.7 33.9 138 139 A G H > S+ 0 0 2 -37,-0.4 4,-3.0 2,-0.2 -1,-0.2 0.898 111.1 51.6 -68.9 -37.2 32.5 -3.3 30.3 139 140 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.907 110.0 47.8 -65.7 -43.2 36.1 -4.3 29.5 140 141 A R H X S+ 0 0 49 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.826 112.0 51.6 -68.2 -29.5 35.5 -7.8 30.8 141 142 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 2,-0.2 3,-0.3 0.963 110.1 48.7 -68.8 -48.3 32.3 -7.9 28.6 142 143 A A H X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.843 105.3 56.8 -60.3 -40.3 34.2 -6.7 25.6 143 144 A E H X S+ 0 0 35 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.916 111.7 43.5 -59.6 -41.4 37.0 -9.3 26.0 144 145 A Q H X S+ 0 0 82 -4,-1.3 4,-0.8 -3,-0.3 -2,-0.2 0.885 112.3 52.9 -70.7 -41.2 34.4 -12.0 25.9 145 146 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 3,-1.2 0.921 104.7 55.0 -62.0 -43.7 32.5 -10.4 23.0 146 147 A E H ><5S+ 0 0 36 -4,-2.8 3,-1.4 1,-0.3 -1,-0.2 0.855 104.2 55.1 -59.2 -36.5 35.7 -10.2 20.8 147 148 A K H 3<5S+ 0 0 154 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.747 107.6 51.2 -68.6 -23.2 36.2 -13.9 21.2 148 149 A E T <<5S- 0 0 83 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.228 126.2 -97.5 -98.5 10.7 32.7 -14.4 19.9 149 150 A G T < 5S+ 0 0 39 -3,-1.4 2,-0.6 1,-0.3 -3,-0.2 0.606 84.2 126.4 86.7 9.8 33.2 -12.3 16.8 150 151 A I < - 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0 0 175 -7,-0.0 2,-0.4 6,-0.0 -1,-0.2 -0.955 64.5-179.1-114.2 123.2 43.1 73.8 10.9 511 195 B Y - 0 0 48 -2,-0.5 5,-0.1 -3,-0.1 -12,-0.0 -0.950 25.0-129.4-123.1 141.2 45.3 71.0 9.5 512 196 B A >> - 0 0 46 -2,-0.4 3,-1.5 1,-0.1 4,-0.8 -0.603 39.8-102.9 -81.6 149.8 47.4 70.8 6.4 513 197 B P G >4 S+ 0 0 50 0, 0.0 3,-0.6 0, 0.0 6,-0.2 0.790 120.9 48.3 -41.3 -42.1 46.8 67.7 4.2 514 198 B A G 34 S+ 0 0 64 1,-0.2 34,-0.0 5,-0.1 -3,-0.0 0.766 114.2 44.6 -74.9 -27.8 49.9 66.0 5.4 515 199 B E G <4 S+ 0 0 89 -3,-1.5 -1,-0.2 4,-0.1 3,-0.0 0.344 81.2 124.6 -96.8 3.7 49.3 66.6 9.1 516 200 B D S+ 0 0 20 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.809 101.3 51.9 -53.5 -38.5 45.2 62.9 11.6 518 202 B G H > S+ 0 0 0 -23,-0.3 4,-2.5 2,-0.2 5,-0.2 0.904 110.9 46.8 -67.1 -42.7 43.0 60.8 9.2 519 203 B V H > S+ 0 0 3 -3,-0.4 4,-3.0 2,-0.2 5,-0.2 0.948 112.9 49.0 -64.4 -47.3 45.5 60.9 6.4 520 204 B V H X S+ 0 0 53 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.866 111.5 51.8 -60.2 -36.3 48.4 60.0 8.8 521 205 B S H X S+ 0 0 19 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.942 112.7 42.7 -65.8 -49.6 46.2 57.2 10.1 522 206 B V H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 -2,-0.2 0.924 112.5 53.8 -65.9 -41.6 45.5 55.7 6.7 523 207 B S H X S+ 0 0 30 -4,-3.0 4,-2.6 1,-0.2 5,-0.2 0.933 110.1 47.8 -58.2 -46.3 49.1 56.2 5.6 524 208 B E H X S+ 0 0 118 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.890 113.8 46.9 -63.0 -39.1 50.3 54.2 8.6 525 209 B I H X S+ 0 0 3 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.920 110.7 52.7 -68.8 -42.8 47.8 51.5 8.0 526 210 B Y H X S+ 0 0 11 -4,-3.2 4,-2.4 1,-0.2 5,-0.3 0.954 110.7 46.1 -57.8 -52.7 48.7 51.3 4.3 527 211 B Q H X S+ 0 0 58 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.901 111.6 52.4 -59.3 -42.2 52.5 50.9 5.0 528 212 B Y H X S+ 0 0 33 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.876 111.3 47.0 -61.4 -41.2 51.8 48.3 7.7 529 213 B Y H <>S+ 0 0 0 -4,-2.2 5,-2.9 -3,-0.2 3,-0.3 0.935 116.8 40.7 -66.2 -48.7 49.7 46.2 5.3 530 214 B K H ><5S+ 0 0 50 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.884 109.5 60.6 -70.5 -34.4 52.0 46.3 2.3 531 215 B E H 3<5S+ 0 0 50 -4,-2.6 55,-3.5 -5,-0.3 -1,-0.2 0.801 113.3 36.8 -62.5 -33.2 55.1 45.8 4.6 532 216 B H T 3<5S- 0 0 19 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.253 115.0-111.8-106.5 11.7 53.7 42.5 5.7 533 217 B G T < 5 + 0 0 26 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.773 51.0 173.2 66.1 32.2 52.2 41.4 2.4 534 218 B Y < - 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0 0 39 -3,-1.5 4,-1.7 -4,-0.5 -1,-0.2 -0.805 65.7-168.8 -95.9 101.8 42.9 55.4 21.5 605 289 B P H > S+ 0 0 80 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.864 87.3 53.5 -56.8 -40.6 40.4 58.0 22.8 606 290 B M H > S+ 0 0 5 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.949 109.6 46.5 -61.5 -48.1 39.3 59.0 19.2 607 291 B A H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 5,-0.3 0.771 108.2 57.2 -67.1 -29.1 38.6 55.4 18.2 608 292 B V H X S+ 0 0 57 -4,-1.7 4,-1.3 -7,-0.2 -1,-0.2 0.968 114.3 37.4 -65.0 -53.0 36.6 54.7 21.4 609 293 B D H X S+ 0 0 58 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.976 119.5 46.3 -62.0 -58.8 34.2 57.6 20.7 610 294 B K H X S+ 0 0 19 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.817 109.0 50.8 -61.1 -38.5 34.0 57.2 16.9 611 295 B L H X S+ 0 0 12 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.951 116.7 42.8 -65.7 -43.4 33.4 53.4 16.7 612 296 B A H X S+ 0 0 28 -4,-1.3 4,-1.6 -5,-0.3 -2,-0.2 0.901 115.9 48.6 -67.0 -41.8 30.6 53.6 19.2 613 297 B E H X S+ 0 0 39 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.872 108.0 53.1 -67.2 -41.2 29.1 56.7 17.7 614 298 B G H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.903 108.9 49.7 -62.9 -40.9 29.2 55.4 14.1 615 299 B I H X S+ 0 0 10 -4,-1.7 4,-1.3 -5,-0.2 -1,-0.2 0.885 110.9 50.8 -66.0 -37.4 27.3 52.3 15.1 616 300 B R H X S+ 0 0 136 -4,-1.6 4,-2.2 2,-0.2 3,-0.3 0.945 110.7 46.7 -65.0 -51.1 24.7 54.4 16.9 617 301 B K H X S+ 0 0 102 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.926 112.7 49.4 -59.4 -43.6 24.0 56.7 14.0 618 302 B F H X S+ 0 0 1 -4,-2.3 4,-1.0 1,-0.2 -203,-0.3 0.758 110.4 52.9 -66.7 -27.7 23.7 53.8 11.5 619 303 B A H X S+ 0 0 13 -4,-1.3 4,-2.1 -3,-0.3 -1,-0.2 0.895 107.2 50.0 -73.2 -42.1 21.3 52.1 14.0 620 304 B I H X S+ 0 0 84 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.902 111.0 50.4 -62.5 -40.6 19.1 55.2 14.2 621 305 B D H X S+ 0 0 27 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.795 107.0 53.9 -70.0 -27.1 19.0 55.4 10.4 622 306 B Q H X S+ 0 0 16 -4,-1.0 4,-2.2 2,-0.2 -1,-0.2 0.924 110.9 46.3 -71.6 -42.3 18.1 51.7 10.2 623 307 B E H X S+ 0 0 93 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.889 109.2 54.6 -66.1 -38.8 15.1 52.4 12.5 624 308 B K H X S+ 0 0 122 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.817 109.5 48.0 -64.7 -30.9 14.1 55.5 10.5 625 309 B L H X S+ 0 0 7 -4,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.904 109.5 52.1 -74.4 -43.6 14.0 53.3 7.4 626 310 B E H X S+ 0 0 39 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.829 107.9 53.6 -61.6 -31.9 11.9 50.7 9.1 627 311 B K H X S+ 0 0 146 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.958 109.9 46.3 -64.9 -51.7 9.5 53.4 10.2 628 312 B M H < S+ 0 0 48 -4,-1.7 4,-0.2 1,-0.2 3,-0.2 0.898 114.5 46.9 -57.4 -47.5 9.1 54.6 6.6 629 313 B I H >< S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 4,-0.3 0.860 107.6 57.2 -65.3 -38.8 8.6 51.1 5.3 630 314 B G H >< S+ 0 0 4 -4,-2.0 3,-1.0 1,-0.3 -1,-0.2 0.825 100.5 57.5 -64.0 -31.8 6.1 50.2 8.0 631 315 B D T 3< S+ 0 0 113 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.537 105.4 53.0 -75.7 -7.9 3.9 53.1 7.0 632 316 B L T < 0 0 54 -3,-1.4 -1,-0.2 -4,-0.2 -2,-0.2 0.393 360.0 360.0-107.0 -1.1 3.7 51.6 3.5 633 317 B L < 0 0 61 -3,-1.0 -2,-0.2 -4,-0.3 -3,-0.1 0.884 360.0 360.0 -93.1 360.0 2.5 48.1 4.5