==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 03-APR-08 3CQI . COMPND 2 MOLECULE: L-RIBULOSE-5-PHOSPHATE 3-EPIMERASE ULAE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.SHI,A.MATTE,M.CYGLER,MONTREAL-KINGSTON BACTERIAL STRUCTURA . 550 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21789.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 403 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 73 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 0.2 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 0.2 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 . 43 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 208 37.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 2 2 0 1 1 0 3 3 0 0 2 0 0 0 2 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 6 7 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 . 1 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 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 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 4 A K 0 0 247 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 31.4 6.5 51.3 9.4 2 5 A Q - 0 0 101 240,-0.1 418,-0.0 2,-0.0 0, 0.0 -0.787 360.0-168.1-103.0 140.4 8.8 50.4 12.4 3 6 A I - 0 0 54 -2,-0.4 2,-0.2 274,-0.1 240,-0.1 -0.932 21.2-139.1-125.8 101.6 10.3 53.0 14.7 4 7 A P - 0 0 11 0, 0.0 241,-2.1 0, 0.0 2,-0.5 -0.454 21.2-164.4 -66.3 126.0 13.0 51.5 16.9 5 8 A L E -a 245 0A 9 -2,-0.2 26,-2.9 239,-0.2 27,-1.0 -0.962 8.6-177.4-119.2 129.4 12.7 52.9 20.5 6 9 A G E -ab 246 32A 0 239,-2.8 241,-2.6 -2,-0.5 2,-0.4 -0.779 18.2-139.6-124.8 163.8 15.4 52.5 23.1 7 10 A I E -ab 247 33A 0 25,-1.7 27,-1.7 -2,-0.3 241,-0.2 -0.977 27.8-112.2-125.4 136.0 16.2 53.4 26.7 8 11 A Y E > - b 0 34A 5 239,-2.1 3,-2.3 -2,-0.4 4,-0.4 -0.447 25.4-125.2 -59.8 133.9 19.4 54.7 28.2 9 12 A E G > S+ 0 0 1 25,-2.2 3,-1.8 1,-0.3 -1,-0.1 0.881 109.6 59.8 -44.6 -45.0 21.2 52.2 30.5 10 13 A K G 3 S+ 0 0 30 1,-0.3 242,-1.7 24,-0.2 -1,-0.3 0.359 91.1 67.1 -79.3 7.9 21.1 54.7 33.3 11 14 A A G < S+ 0 0 0 -3,-2.3 -1,-0.3 240,-0.2 250,-0.2 0.607 97.5 64.6 -90.9 -17.7 17.3 55.0 33.3 12 15 A L S < S- 0 0 1 -3,-1.8 240,-0.1 -4,-0.4 9,-0.1 -0.589 106.2 -66.9-105.5 162.9 17.1 51.4 34.6 13 16 A P - 0 0 58 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.155 47.6-120.5 -52.1 148.5 18.2 49.9 38.0 14 17 A A + 0 0 56 238,-0.3 239,-0.0 -4,-0.1 238,-0.0 0.563 65.8 128.1 -75.8 -13.8 22.0 49.8 38.4 15 18 A G - 0 0 52 1,-0.1 6,-0.2 2,-0.0 5,-0.0 -0.202 59.2-133.4 -55.3 126.0 22.6 46.0 38.8 16 19 A E S S+ 0 0 128 4,-0.1 2,-0.9 5,-0.0 -1,-0.1 0.217 70.5 112.8 -74.6 14.2 25.2 44.6 36.4 17 20 A C > - 0 0 47 1,-0.2 4,-1.7 2,-0.0 5,-0.1 -0.810 46.9-170.2 -80.8 113.3 23.2 41.6 35.2 18 21 A W H > S+ 0 0 14 -2,-0.9 4,-2.9 2,-0.2 5,-0.3 0.820 80.3 62.3 -75.3 -30.9 22.6 42.4 31.6 19 22 A L H > S+ 0 0 52 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.921 109.6 41.4 -57.8 -45.2 20.2 39.5 31.0 20 23 A E H > S+ 0 0 128 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.894 113.3 53.3 -70.8 -43.2 17.8 41.1 33.6 21 24 A R H X S+ 0 0 10 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.930 113.7 42.8 -52.8 -50.4 18.4 44.6 32.3 22 25 A L H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.866 112.8 52.4 -68.4 -39.7 17.5 43.5 28.8 23 26 A Q H X S+ 0 0 86 -4,-2.2 4,-1.8 -5,-0.3 -1,-0.2 0.881 110.6 48.9 -60.8 -41.0 14.5 41.5 30.0 24 27 A L H X S+ 0 0 49 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.935 109.3 51.5 -64.1 -47.0 13.3 44.5 31.9 25 28 A A H <>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 4,-0.2 0.921 109.1 52.9 -55.8 -43.9 13.7 46.8 28.8 26 29 A K H ><5S+ 0 0 117 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.896 107.8 48.9 -56.4 -46.3 11.7 44.2 26.8 27 30 A T H 3<5S+ 0 0 111 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.846 108.0 55.0 -68.8 -31.5 8.8 44.2 29.3 28 31 A L T 3<5S- 0 0 18 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.408 124.1-106.3 -78.3 -2.2 8.7 48.0 29.2 29 32 A G T < 5 + 0 0 45 -3,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.705 69.5 143.8 88.8 22.8 8.4 47.8 25.5 30 33 A F < - 0 0 6 -5,-2.5 -1,-0.3 -6,-0.1 -24,-0.2 -0.691 42.6-155.1 -97.0 150.0 11.8 48.8 24.3 31 34 A D S S+ 0 0 64 -26,-2.9 36,-1.7 -2,-0.3 2,-0.3 0.629 76.7 5.4 -94.5 -21.8 13.7 47.4 21.3 32 35 A F E -bc 6 67A 7 -27,-1.0 -25,-1.7 34,-0.2 2,-0.4 -0.972 56.9-137.7-155.3 167.1 17.1 48.3 22.6 33 36 A V E -b 7 0A 0 34,-2.3 2,-0.6 -2,-0.3 37,-0.5 -0.988 20.3-136.9-127.3 140.3 19.3 49.6 25.4 34 37 A E E -bc 8 70A 0 -27,-1.7 -25,-2.2 -2,-0.4 -24,-0.2 -0.893 23.2-131.8 -98.5 123.0 22.2 52.0 25.0 35 38 A M E - c 0 71A 0 35,-2.0 37,-3.1 -2,-0.6 2,-0.5 -0.471 12.4-139.2 -70.2 139.4 25.2 51.0 27.1 36 39 A S E + c 0 72A 0 35,-0.2 2,-0.5 -2,-0.2 37,-0.2 -0.893 20.9 178.0 -98.3 124.5 26.9 53.7 29.2 37 40 A V + 0 0 0 35,-2.8 38,-1.9 -2,-0.5 7,-0.1 -0.819 35.1 157.0-117.1 88.5 30.7 53.7 29.4 38 41 A D - 0 0 4 -2,-0.5 37,-0.2 36,-0.2 35,-0.0 0.153 57.6 -68.0 -99.6-153.9 31.0 56.8 31.5 39 42 A E S S+ 0 0 45 35,-0.1 2,-0.3 4,-0.1 36,-0.0 0.513 94.6 106.0 -82.3 -6.1 33.5 58.4 34.0 40 43 A T S > S- 0 0 46 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.568 71.1-137.3 -81.5 139.1 33.1 55.7 36.6 41 44 A D H > S+ 0 0 103 -2,-0.3 4,-1.4 1,-0.2 -1,-0.1 0.808 105.1 59.1 -54.0 -33.0 35.8 53.1 37.2 42 45 A E H 4 S+ 0 0 117 2,-0.2 4,-0.2 1,-0.2 -1,-0.2 0.928 111.2 35.3 -67.0 -51.9 33.0 50.6 37.4 43 46 A R H >4 S+ 0 0 28 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.847 115.9 56.9 -72.9 -33.0 31.5 51.1 33.9 44 47 A L H >< S+ 0 0 18 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.787 93.8 68.3 -64.7 -29.0 35.0 51.8 32.5 45 48 A S G >< S+ 0 0 55 -4,-1.4 3,-1.4 1,-0.3 -1,-0.2 0.655 81.1 77.7 -65.0 -16.4 36.0 48.3 33.8 46 49 A R G X S+ 0 0 5 -3,-1.2 3,-1.8 1,-0.3 -1,-0.3 0.845 83.4 64.1 -59.3 -32.4 33.7 46.9 31.1 47 50 A L G < S+ 0 0 5 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.661 103.0 48.4 -67.0 -15.6 36.4 47.7 28.6 48 51 A D G < S+ 0 0 105 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.212 83.4 140.7-106.2 10.5 38.6 45.1 30.4 49 52 A W < - 0 0 33 -3,-1.8 -3,-0.1 1,-0.1 2,-0.0 -0.185 54.7-112.1 -50.4 143.1 35.8 42.4 30.5 50 53 A S > - 0 0 46 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.236 31.0-101.4 -65.7 165.3 37.0 38.8 29.9 51 54 A R H > S+ 0 0 152 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.907 125.1 53.0 -53.7 -43.2 36.0 36.9 26.8 52 55 A E H > S+ 0 0 139 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.858 107.7 49.9 -65.2 -37.1 33.3 35.1 28.8 53 56 A Q H > S+ 0 0 93 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.917 112.4 47.7 -66.4 -42.3 31.8 38.4 30.1 54 57 A R H X S+ 0 0 18 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.924 113.5 47.2 -61.2 -45.0 31.7 39.8 26.5 55 58 A L H X S+ 0 0 28 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.733 105.7 59.5 -73.7 -25.5 30.1 36.6 25.2 56 59 A A H X S+ 0 0 55 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.876 105.2 49.6 -65.0 -43.4 27.5 36.6 28.1 57 60 A L H X S+ 0 0 3 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.945 110.2 50.0 -58.8 -48.0 26.3 40.0 26.9 58 61 A V H X S+ 0 0 7 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.930 111.1 50.7 -56.7 -46.3 26.0 38.7 23.3 59 62 A N H X S+ 0 0 66 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.895 108.8 49.9 -55.3 -48.3 24.0 35.7 24.7 60 63 A A H X S+ 0 0 5 -4,-2.4 4,-2.3 2,-0.2 6,-0.3 0.891 112.6 48.2 -59.2 -41.6 21.7 37.9 26.7 61 64 A I H X S+ 0 0 10 -4,-2.3 4,-2.1 2,-0.2 5,-0.3 0.938 113.9 45.1 -64.3 -48.9 21.0 40.0 23.6 62 65 A V H < S+ 0 0 9 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.881 116.4 47.6 -65.2 -36.8 20.4 37.0 21.3 63 66 A E H < S+ 0 0 98 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.876 120.4 33.9 -73.8 -41.4 18.1 35.4 23.9 64 67 A T H < S- 0 0 5 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.724 96.4-132.6 -84.4 -24.3 16.0 38.4 24.8 65 68 A G < + 0 0 43 -4,-2.1 2,-0.7 -5,-0.2 -3,-0.1 0.458 66.0 128.5 77.5 3.5 15.9 40.0 21.3 66 69 A V - 0 0 5 -6,-0.3 -1,-0.2 -5,-0.3 -34,-0.2 -0.843 51.2-143.0 -95.9 115.5 16.8 43.4 22.9 67 70 A R E -c 32 0A 45 -36,-1.7 -34,-2.3 -2,-0.7 3,-0.1 -0.265 18.9-154.1 -76.6 157.8 19.8 44.9 21.1 68 71 A V E + 0 0 4 -36,-0.2 -34,-0.1 38,-0.2 41,-0.1 -0.767 35.2 155.9-120.8 78.6 22.7 47.0 22.5 69 72 A P E + 0 0 12 0, 0.0 41,-2.5 0, 0.0 40,-0.9 0.613 56.2 41.3 -82.3 -15.2 23.4 48.8 19.2 70 73 A S E -cd 34 110A 0 -37,-0.5 -35,-2.0 39,-0.2 2,-0.4 -0.946 57.2-156.8-138.6 158.5 25.1 51.8 20.8 71 74 A M E -cd 35 111A 0 39,-1.8 41,-3.5 -2,-0.3 2,-0.7 -0.999 15.9-143.3-130.0 126.7 27.5 52.9 23.5 72 75 A C E -cd 36 112A 6 -37,-3.1 -35,-2.8 -2,-0.4 2,-1.0 -0.868 14.8-161.7 -88.3 114.0 27.5 56.4 25.0 73 76 A L E > + d 0 113A 0 39,-2.5 3,-1.2 -2,-0.7 41,-0.6 -0.449 34.2 147.0 -97.6 62.7 31.3 57.0 25.6 74 77 A S G > + 0 0 10 -2,-1.0 3,-2.0 1,-0.3 4,-0.3 0.502 48.2 94.4 -78.6 -3.6 31.0 59.8 28.1 75 78 A A G >> + 0 0 0 -38,-1.9 4,-1.5 1,-0.3 3,-1.4 0.742 69.1 74.5 -53.4 -28.4 34.2 58.6 29.8 76 79 A H G <4 S+ 0 0 5 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.1 0.639 78.5 72.1 -65.7 -14.1 36.0 61.1 27.6 77 80 A R G <4 S+ 0 0 51 -3,-2.0 43,-0.5 1,-0.2 42,-0.4 0.880 107.6 36.4 -59.9 -36.4 34.7 63.9 29.9 78 81 A R T <4 S+ 0 0 96 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.2 0.796 132.4 27.9 -86.4 -35.2 37.2 62.6 32.4 79 82 A F S < S- 0 0 24 -4,-1.5 -1,-0.2 12,-0.1 -2,-0.2 -0.623 88.3-169.9-127.0 71.0 40.0 61.7 29.9 80 83 A P > - 0 0 11 0, 0.0 3,-1.4 0, 0.0 12,-0.2 -0.301 29.6-130.1 -72.9 150.4 39.4 64.1 27.0 81 84 A L T 3 S+ 0 0 6 35,-0.5 53,-0.2 1,-0.3 36,-0.1 0.635 108.1 53.5 -70.9 -16.7 41.1 63.9 23.6 82 85 A G T 3 S+ 0 0 0 35,-1.4 -1,-0.3 34,-0.4 49,-0.2 0.336 77.0 135.1 -99.4 5.2 42.1 67.6 23.8 83 86 A S < - 0 0 6 -3,-1.4 6,-0.1 1,-0.1 35,-0.1 -0.294 51.2-148.2 -55.4 132.4 43.8 67.4 27.3 84 87 A E S S+ 0 0 95 4,-0.1 2,-0.9 5,-0.0 -1,-0.1 0.578 83.4 89.0 -78.1 -12.2 47.1 69.3 27.5 85 88 A D S > S- 0 0 88 1,-0.2 4,-2.5 2,-0.0 3,-0.4 -0.818 71.9-157.6 -83.3 106.9 48.1 66.6 30.0 86 89 A D H > S+ 0 0 102 -2,-0.9 4,-1.5 1,-0.2 -1,-0.2 0.710 90.4 56.7 -63.5 -23.3 49.6 64.0 27.6 87 90 A A H > S+ 0 0 59 2,-0.2 4,-1.7 3,-0.1 -1,-0.2 0.900 109.8 44.3 -71.2 -44.0 49.0 61.3 30.2 88 91 A V H > S+ 0 0 30 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.922 114.3 49.6 -64.5 -45.7 45.3 62.1 30.4 89 92 A R H X S+ 0 0 37 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.824 107.7 54.9 -64.7 -35.1 45.1 62.4 26.6 90 93 A A H X S+ 0 0 55 -4,-1.5 4,-2.2 -5,-0.2 -1,-0.2 0.890 108.4 47.4 -64.5 -43.2 46.8 59.0 26.1 91 94 A Q H X S+ 0 0 86 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.878 108.8 55.7 -68.3 -34.4 44.3 57.2 28.4 92 95 A G H X S+ 0 0 0 -4,-2.1 4,-1.7 -12,-0.2 -2,-0.2 0.900 111.4 43.5 -57.2 -44.4 41.5 59.0 26.4 93 96 A L H X S+ 0 0 20 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.844 113.2 51.8 -71.3 -34.8 42.9 57.5 23.2 94 97 A E H X S+ 0 0 74 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.897 108.2 51.4 -66.8 -41.5 43.4 54.1 24.9 95 98 A I H X S+ 0 0 16 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.914 109.2 52.1 -58.8 -41.2 39.8 54.2 26.1 96 99 A M H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.931 109.4 48.2 -60.6 -51.0 38.8 54.9 22.5 97 100 A R H X S+ 0 0 108 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.915 115.0 45.4 -53.3 -49.7 40.8 51.9 21.2 98 101 A K H X S+ 0 0 51 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.834 110.0 53.9 -68.2 -34.5 39.3 49.6 23.8 99 102 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.885 110.0 48.0 -64.6 -39.7 35.8 50.9 23.2 100 103 A I H X S+ 0 0 6 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.916 113.4 46.7 -66.6 -44.5 36.1 50.1 19.5 101 104 A Q H X S+ 0 0 74 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.901 111.8 52.0 -62.5 -43.1 37.5 46.6 20.3 102 105 A F H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 6,-0.2 0.913 108.9 50.6 -56.2 -46.2 34.6 46.1 22.8 103 106 A A H X>S+ 0 0 0 -4,-2.3 5,-1.5 2,-0.2 4,-1.4 0.883 110.7 48.5 -61.7 -43.7 32.1 47.1 20.0 104 107 A Q H <5S+ 0 0 47 -4,-2.2 -1,-0.2 3,-0.2 -2,-0.2 0.929 112.8 50.1 -56.7 -49.1 33.6 44.6 17.6 105 108 A D H <5S+ 0 0 18 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.918 122.1 28.7 -58.2 -49.8 33.5 41.9 20.3 106 109 A V H <5S- 0 0 11 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.430 110.4-108.9-101.6 1.2 29.8 42.4 21.3 107 110 A G T <5 + 0 0 13 -4,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.750 51.6 170.1 83.1 26.1 28.3 43.7 18.1 108 111 A I < - 0 0 0 -5,-1.5 -1,-0.2 -6,-0.2 -38,-0.2 -0.573 19.6-160.2 -71.2 129.0 27.7 47.3 19.1 109 112 A R + 0 0 7 -40,-0.9 39,-1.2 -2,-0.3 2,-0.4 0.864 67.5 25.4 -78.0 -41.4 26.8 49.3 15.9 110 113 A V E -de 70 148A 0 -41,-2.5 -39,-1.8 37,-0.1 2,-0.7 -0.993 56.5-155.0-138.7 126.3 27.6 52.9 17.0 111 114 A I E -de 71 149A 0 37,-2.8 39,-2.4 -2,-0.4 2,-0.6 -0.922 23.0-142.6 -98.2 114.3 29.9 54.5 19.6 112 115 A Q E -de 72 150A 1 -41,-3.5 -39,-2.5 -2,-0.7 2,-0.2 -0.691 19.3-147.5 -78.7 117.5 28.5 57.9 20.6 113 116 A L E -de 73 151A 4 37,-2.3 39,-2.2 -2,-0.6 2,-0.5 -0.599 8.0-127.5 -86.7 145.6 31.4 60.3 21.0 114 117 A A - 0 0 9 -41,-0.6 2,-1.3 -2,-0.2 39,-0.1 -0.824 14.7-142.6 -88.3 124.2 31.5 63.1 23.5 115 118 A G + 0 0 0 -2,-0.5 2,-0.5 37,-0.3 44,-0.2 -0.328 55.0 128.0 -85.5 54.3 32.4 66.4 21.8 116 119 A Y - 0 0 3 -2,-1.3 -35,-0.5 1,-0.2 -34,-0.4 -0.947 38.5-174.5-105.7 125.3 34.6 67.8 24.7 117 120 A D S S- 0 0 1 -2,-0.5 -35,-1.4 1,-0.5 2,-0.3 0.916 89.3 -17.2 -74.6 -47.3 38.0 69.1 23.9 118 121 A V + 0 0 2 -36,-0.1 -1,-0.5 -3,-0.1 5,-0.1 -0.955 62.3 179.1-145.7 152.6 38.3 69.5 27.7 119 122 A Y S S+ 0 0 99 -42,-0.4 4,-0.1 -2,-0.3 -41,-0.1 0.709 84.3 33.8-116.6 -50.6 35.5 69.6 30.3 120 123 A Y S S+ 0 0 144 -43,-0.5 2,-0.2 2,-0.1 -42,-0.1 0.641 117.0 58.8 -84.0 -19.1 37.1 70.1 33.7 121 124 A Q S S- 0 0 142 1,-0.1 2,-0.3 0, 0.0 -3,-0.1 -0.625 99.9 -89.9-103.7 166.3 40.0 72.2 32.4 122 125 A E - 0 0 170 -2,-0.2 2,-0.2 1,-0.1 5,-0.1 -0.597 42.5-125.1 -77.8 137.8 39.8 75.5 30.6 123 126 A A + 0 0 40 -2,-0.3 2,-0.2 -5,-0.1 -1,-0.1 -0.526 39.3 154.4 -80.6 148.4 39.6 75.2 26.8 124 127 A N > - 0 0 55 -2,-0.2 4,-1.9 1,-0.0 5,-0.1 -0.842 59.8 -74.6-151.8-170.2 42.0 77.0 24.5 125 128 A N H > S+ 0 0 125 -2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.843 127.1 53.4 -63.3 -35.9 43.6 76.8 21.0 126 129 A E H > S+ 0 0 71 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.907 107.9 48.1 -66.9 -43.9 45.8 73.9 22.1 127 130 A T H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.916 111.3 51.8 -64.3 -41.4 43.0 71.8 23.4 128 131 A R H X S+ 0 0 97 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.936 111.5 46.4 -58.3 -48.8 41.0 72.4 20.2 129 132 A R H X S+ 0 0 135 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.879 114.5 47.2 -60.7 -42.7 43.9 71.3 18.1 130 133 A R H X S+ 0 0 33 -4,-2.3 4,-2.4 -48,-0.2 -2,-0.2 0.853 111.0 51.6 -69.2 -37.0 44.6 68.2 20.2 131 134 A F H X S+ 0 0 2 -4,-2.8 4,-2.5 -49,-0.2 -2,-0.2 0.939 111.1 48.8 -61.0 -47.2 40.9 67.3 20.2 132 135 A R H X S+ 0 0 90 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.927 115.1 42.8 -58.2 -50.7 40.9 67.6 16.4 133 136 A D H X S+ 0 0 57 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.841 114.2 51.3 -66.7 -36.3 43.9 65.4 16.0 134 137 A G H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.868 109.6 50.9 -66.9 -36.8 42.7 62.9 18.6 135 138 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.893 108.9 51.2 -67.2 -42.0 39.4 62.7 16.8 136 139 A K H X S+ 0 0 97 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.896 110.7 48.2 -61.0 -42.5 41.2 62.0 13.5 137 140 A E H X S+ 0 0 89 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.902 110.7 52.1 -64.9 -40.0 43.2 59.2 15.1 138 141 A S H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.899 108.1 50.6 -62.2 -42.9 40.0 57.8 16.6 139 142 A V H X S+ 0 0 4 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.764 107.8 53.7 -68.0 -29.5 38.3 57.8 13.2 140 143 A E H X S+ 0 0 63 -4,-1.4 4,-1.5 2,-0.2 -2,-0.2 0.895 109.0 47.8 -70.3 -42.8 41.3 55.9 11.7 141 144 A M H X S+ 0 0 18 -4,-2.1 4,-1.6 1,-0.2 3,-0.2 0.924 112.6 50.7 -57.3 -45.7 41.0 53.2 14.4 142 145 A A H X>S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 4,-1.3 0.818 106.0 55.4 -63.4 -34.8 37.3 53.1 13.6 143 146 A S H <5S+ 0 0 4 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.841 107.3 49.2 -64.9 -38.4 38.0 52.7 9.8 144 147 A R H <5S+ 0 0 70 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.901 119.6 37.4 -67.0 -39.4 40.2 49.7 10.5 145 148 A A H <5S- 0 0 9 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.610 104.7-128.4 -88.1 -15.5 37.5 48.0 12.6 146 149 A Q T <5 + 0 0 2 -4,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.934 57.7 145.4 59.2 53.4 34.6 49.3 10.5 147 150 A V < - 0 0 0 -5,-2.2 2,-0.3 -8,-0.1 -1,-0.2 -0.972 48.6-122.7-123.8 129.5 32.8 50.7 13.5 148 151 A T E -e 110 0A 5 -39,-1.2 -37,-2.8 -2,-0.4 2,-0.5 -0.575 18.4-163.1 -74.5 128.9 30.7 53.9 13.4 149 152 A L E -ef 111 177A 0 27,-3.1 29,-2.8 -2,-0.3 2,-0.5 -0.970 10.0-165.9-107.0 129.1 31.6 56.8 15.6 150 153 A A E -ef 112 178A 0 -39,-2.4 -37,-2.3 -2,-0.5 2,-0.4 -0.970 15.9-132.5-124.8 120.4 28.8 59.3 15.9 151 154 A M E -ef 113 179A 0 27,-2.9 29,-2.8 -2,-0.5 2,-0.2 -0.577 19.1-138.1 -76.5 121.5 29.3 62.7 17.4 152 155 A E E - f 0 180A 16 -39,-2.2 2,-0.5 -2,-0.4 -37,-0.3 -0.545 18.7-118.1 -73.2 142.3 26.8 63.8 19.9 153 156 A I - 0 0 0 27,-0.9 7,-0.2 -2,-0.2 32,-0.2 -0.771 52.8-137.1 -80.5 126.5 25.5 67.3 19.8 154 157 A M - 0 0 2 5,-3.4 2,-0.3 -2,-0.5 -1,-0.1 -0.360 31.8-125.4-106.1 163.0 26.6 68.6 23.2 155 158 A D S S+ 0 0 40 -2,-0.1 5,-0.1 62,-0.0 62,-0.1 -0.197 97.0 78.7 -78.5 38.5 26.0 70.5 26.4 156 159 A Y S > S- 0 0 36 -2,-0.3 3,-1.5 3,-0.1 -2,-0.3 -0.983 86.8-121.1-159.3 132.9 29.2 72.4 25.4 157 160 A P G > S+ 0 0 66 0, 0.0 3,-0.7 0, 0.0 -41,-0.1 0.646 103.5 65.7 -59.0 -25.3 29.9 75.2 22.9 158 161 A L G 3 S+ 0 0 26 1,-0.2 -42,-0.1 -43,-0.2 3,-0.1 0.840 122.5 17.1 -63.8 -33.4 32.5 73.4 20.7 159 162 A M G < S+ 0 0 0 -3,-1.5 -5,-3.4 -44,-0.2 -1,-0.2 -0.210 84.5 126.4-135.0 43.1 29.9 70.8 19.6 160 163 A N < + 0 0 16 -3,-0.7 2,-0.3 -7,-0.2 31,-0.1 0.247 68.6 41.3 -94.9 12.7 26.5 72.5 20.4 161 164 A S S > S- 0 0 6 1,-0.1 4,-1.6 -3,-0.1 -7,-0.1 -0.986 77.6-118.6-151.6 158.1 25.0 72.2 16.9 162 165 A I H > S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.902 115.3 60.8 -62.4 -38.4 24.6 69.9 14.0 163 166 A S H > S+ 0 0 50 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.880 103.4 48.6 -55.3 -44.3 26.4 72.5 11.9 164 167 A K H > S+ 0 0 85 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.901 112.6 47.6 -66.1 -41.1 29.5 72.3 14.1 165 168 A A H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.898 110.0 53.4 -64.8 -40.9 29.5 68.5 13.9 166 169 A L H X S+ 0 0 27 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.826 102.8 58.4 -59.7 -36.5 29.1 68.8 10.1 167 170 A G H X S+ 0 0 45 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.941 108.2 45.4 -55.5 -49.5 32.2 71.0 10.1 168 171 A Y H X S+ 0 0 40 -4,-1.6 4,-2.6 1,-0.2 5,-0.2 0.878 109.9 55.2 -60.2 -40.8 34.1 68.1 11.7 169 172 A A H X S+ 0 0 12 -4,-2.1 4,-2.5 1,-0.2 5,-0.4 0.864 107.5 49.1 -59.4 -41.7 32.5 65.7 9.1 170 173 A H H < S+ 0 0 157 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.878 112.3 48.9 -65.5 -39.6 33.8 67.8 6.2 171 174 A Y H < S+ 0 0 114 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.924 118.9 36.9 -66.4 -48.0 37.3 67.9 7.7 172 175 A L H < S- 0 0 26 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.842 81.4-167.7 -73.4 -36.9 37.5 64.1 8.4 173 176 A N < + 0 0 87 -4,-2.5 -3,-0.1 -5,-0.2 306,-0.1 0.916 37.1 139.0 42.0 58.5 35.6 63.1 5.2 174 177 A N > - 0 0 29 -5,-0.4 3,-1.9 3,-0.2 -1,-0.2 -0.999 59.1-137.8-135.7 131.4 35.3 59.5 6.5 175 178 A P T 3 S+ 0 0 8 0, 0.0 306,-0.1 0, 0.0 -1,-0.1 0.679 102.8 62.0 -61.8 -19.1 32.3 57.1 6.3 176 179 A W T 3 S+ 0 0 6 -37,-0.1 -27,-3.1 -28,-0.1 2,-0.6 0.389 87.7 82.2 -92.0 2.4 32.8 56.0 9.9 177 180 A F E < +f 149 0A 3 -3,-1.9 -27,-0.2 -29,-0.2 2,-0.2 -0.946 61.2 149.3-107.7 117.2 32.2 59.5 11.3 178 181 A Q E -f 150 0A 6 -29,-2.8 -27,-2.9 -2,-0.6 2,-0.4 -0.622 40.8 -90.5-134.5-170.0 28.6 60.4 11.7 179 182 A L E -fg 151 204A 0 24,-2.9 26,-2.6 -29,-0.3 27,-0.8 -0.902 20.8-179.7-117.8 138.1 26.0 62.4 13.7 180 183 A Y E -f 152 0A 2 -29,-2.8 -27,-0.9 -2,-0.4 27,-0.2 -0.680 23.5-161.5-130.8 77.6 24.1 61.5 16.8 181 184 A P - 0 0 0 0, 0.0 27,-2.5 0, 0.0 2,-0.6 -0.300 12.4-151.5 -65.3 144.2 22.0 64.6 17.6 182 185 A D B > -h 208 0A 0 25,-0.2 4,-2.5 -29,-0.2 5,-0.2 -0.983 7.0-156.2-107.2 114.1 20.5 65.1 21.1 183 186 A I H > S+ 0 0 0 25,-2.1 4,-1.0 -2,-0.6 45,-0.1 0.779 91.9 54.7 -68.8 -24.9 17.4 67.2 20.5 184 187 A G H >> S+ 0 0 0 24,-0.4 3,-0.8 2,-0.2 4,-0.5 0.982 111.9 41.3 -65.2 -59.5 17.5 68.5 24.1 185 188 A N H >4 S+ 0 0 2 1,-0.2 3,-0.9 -32,-0.2 -2,-0.2 0.864 113.8 55.2 -53.9 -40.7 21.1 69.8 23.8 186 189 A L H 3< S+ 0 0 0 -4,-2.5 3,-0.4 1,-0.2 5,-0.4 0.793 109.6 46.9 -63.5 -29.9 20.3 71.1 20.3 187 190 A S H << S+ 0 0 22 -4,-1.0 -1,-0.2 -3,-0.8 -2,-0.2 0.474 95.8 73.9 -91.6 -4.1 17.4 73.2 21.7 188 191 A A S << S+ 0 0 5 -3,-0.9 27,-0.4 -4,-0.5 -1,-0.2 0.239 96.2 46.4 -99.3 12.6 19.2 74.7 24.7 189 192 A W S S- 0 0 76 -3,-0.4 -3,-0.1 -29,-0.1 -28,-0.0 -0.054 109.2 -74.0-121.9-137.5 21.3 77.2 22.8 190 193 A D S S+ 0 0 163 -2,-0.1 2,-0.1 2,-0.0 -3,-0.1 -0.150 78.2 137.7-122.0 37.2 20.5 79.7 20.0 191 194 A N - 0 0 44 -5,-0.4 2,-1.3 -31,-0.1 3,-0.1 -0.474 64.7-122.5 -82.7 153.8 20.2 77.2 17.1 192 195 A D > - 0 0 105 1,-0.2 4,-2.5 -2,-0.1 3,-0.4 -0.799 39.5-169.4 -86.0 88.2 17.6 77.1 14.4 193 196 A V H > S+ 0 0 21 -2,-1.3 4,-2.4 1,-0.2 -1,-0.2 0.853 75.4 48.2 -56.2 -44.6 16.7 73.6 15.6 194 197 A Q H > S+ 0 0 40 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.835 113.0 48.1 -71.3 -34.2 14.5 72.5 12.7 195 198 A M H > S+ 0 0 86 -3,-0.4 4,-3.0 2,-0.2 -1,-0.2 0.918 110.6 52.8 -68.0 -42.5 17.0 73.7 10.1 196 199 A E H X S+ 0 0 10 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.918 108.7 49.5 -57.8 -47.8 19.8 71.9 11.9 197 200 A L H X S+ 0 0 0 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.923 113.9 44.9 -58.5 -47.9 17.9 68.6 11.9 198 201 A Q H >< S+ 0 0 129 -4,-1.7 3,-1.1 1,-0.2 -2,-0.2 0.926 111.4 54.1 -61.2 -44.8 17.1 68.9 8.2 199 202 A A H 3< S+ 0 0 47 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.839 105.6 53.7 -58.0 -36.0 20.8 69.9 7.5 200 203 A G H >X S+ 0 0 0 -4,-2.0 3,-2.7 -5,-0.2 4,-0.9 0.593 77.3 118.0 -78.9 -13.6 22.1 66.8 9.3 201 204 A I T << S+ 0 0 28 -3,-1.1 249,-0.1 -4,-0.6 4,-0.1 -0.356 70.9 42.2 -57.7 125.4 20.0 64.3 7.2 202 205 A G T 34 S+ 0 0 8 2,-0.2 -1,-0.3 -2,-0.1 -2,-0.1 -0.025 121.6 44.3 116.9 -24.2 22.5 62.1 5.4 203 206 A H T <4 S+ 0 0 63 -3,-2.7 -24,-2.9 247,-0.1 2,-0.5 0.472 81.0 108.0-124.8 -9.7 24.6 61.9 8.5 204 207 A I B < +g 179 0A 5 -4,-0.9 -2,-0.2 -26,-0.2 -24,-0.2 -0.622 30.3 163.8 -77.7 119.2 22.2 61.3 11.4 205 208 A V + 0 0 1 -26,-2.6 2,-0.3 -2,-0.5 -25,-0.2 0.586 66.0 4.8-109.2 -15.6 22.4 57.6 12.6 206 209 A A - 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