==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 18-JUL-08 3DV9 . COMPND 2 MOLECULE: BETA-PHOSPHOGLUCOMUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES VULGATUS; . AUTHOR J.OSIPIUK,C.TESAR,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR S . 243 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0.4 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 . 10 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 40.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.9 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 1 0 1 2 0 0 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 2 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 S > 0 0 79 0, 0.0 4,-2.6 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 41.1 23.2 69.7 12.7 2 -1 A N H > + 0 0 95 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.773 360.0 36.3 -29.8 -66.0 21.9 67.5 9.9 3 0 A A H > S+ 0 0 71 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.878 116.9 53.9 -66.0 -37.2 19.2 65.4 11.7 4 1 A X H > S+ 0 0 113 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.884 108.5 51.0 -59.4 -39.4 18.3 68.5 13.9 5 2 A F H X S+ 0 0 2 -4,-2.6 4,-3.1 1,-0.2 -2,-0.2 0.936 108.9 50.3 -63.3 -46.5 17.8 70.5 10.6 6 3 A K H X S+ 0 0 78 -4,-2.1 4,-3.4 -5,-0.2 5,-0.3 0.884 108.7 52.4 -57.7 -45.7 15.5 67.7 9.2 7 4 A E H X S+ 0 0 111 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.967 113.1 43.9 -56.6 -51.1 13.4 67.7 12.4 8 5 A A H X S+ 0 0 9 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.931 116.3 47.7 -59.6 -48.5 12.9 71.5 12.2 9 6 A I H X S+ 0 0 8 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.939 113.3 46.4 -58.7 -50.8 12.2 71.3 8.5 10 7 A N H X S+ 0 0 93 -4,-3.4 4,-2.6 1,-0.2 -1,-0.2 0.860 110.8 52.1 -65.9 -37.1 9.7 68.4 8.7 11 8 A N H X S+ 0 0 91 -4,-2.6 4,-2.6 -5,-0.3 -1,-0.2 0.924 111.7 47.5 -59.7 -47.6 7.8 70.0 11.6 12 9 A Y H X S+ 0 0 1 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.936 112.8 48.3 -55.6 -51.6 7.5 73.2 9.6 13 10 A L H X>S+ 0 0 14 -4,-2.7 5,-1.8 1,-0.2 4,-1.6 0.928 113.0 48.6 -58.3 -46.4 6.3 71.4 6.5 14 11 A H H <5S+ 0 0 159 -4,-2.6 3,-0.3 1,-0.2 -1,-0.2 0.923 111.3 47.8 -59.6 -47.1 3.8 69.4 8.5 15 12 A T H <5S+ 0 0 106 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.779 120.7 37.4 -73.2 -18.8 2.3 72.3 10.3 16 13 A H H <5S- 0 0 77 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.540 107.6-117.6-107.7 -10.8 1.9 74.4 7.1 17 14 A G T <5 + 0 0 65 -4,-1.6 2,-0.3 -3,-0.3 -3,-0.2 0.839 62.4 142.8 74.9 35.3 0.9 71.6 4.7 18 15 A Y < - 0 0 67 -5,-1.8 -1,-0.3 -6,-0.2 3,-0.1 -0.769 49.3-147.4-101.7 153.4 3.9 71.9 2.3 19 16 A E S S- 0 0 173 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.799 78.2 -21.5 -82.2 -32.8 5.6 69.1 0.6 20 17 A S - 0 0 18 -7,-0.1 2,-0.6 224,-0.0 -1,-0.3 -0.974 61.9-101.1-161.9 167.6 9.0 70.8 0.7 21 18 A I - 0 0 5 221,-0.4 2,-0.8 -2,-0.3 223,-0.3 -0.945 30.2-163.1 -97.2 124.2 10.9 74.1 1.1 22 19 A D - 0 0 79 159,-2.1 2,-0.1 -2,-0.6 221,-0.1 -0.815 22.5-140.8-109.0 85.3 12.0 75.0 -2.4 23 20 A L + 0 0 27 -2,-0.8 160,-0.2 219,-0.2 159,-0.1 -0.292 48.7 137.6 -66.4 122.1 14.6 77.6 -1.5 24 21 A K + 0 0 81 158,-2.9 102,-2.6 1,-0.3 2,-0.3 0.512 64.5 32.4-126.6 -24.1 14.8 80.7 -3.6 25 22 A A E -ab 126 183A 0 157,-2.0 159,-1.0 100,-0.2 2,-0.4 -0.985 51.5-155.6-143.5 150.8 15.2 83.6 -1.2 26 23 A V E -ab 127 184A 0 100,-2.0 102,-2.3 -2,-0.3 2,-0.7 -0.981 16.6-154.7-132.2 116.5 16.8 84.4 2.1 27 24 A L E -ab 128 185A 0 157,-3.2 159,-2.7 -2,-0.4 2,-0.5 -0.837 14.3-161.9 -99.0 109.0 15.3 87.4 4.0 28 25 A F E -ab 129 186A 0 100,-3.3 102,-2.6 -2,-0.7 159,-0.1 -0.805 15.4-137.8 -98.3 126.8 17.7 89.0 6.4 29 26 A D E -a 130 0A 7 157,-2.6 5,-0.4 -2,-0.5 102,-0.2 -0.378 19.8-146.1 -59.8 153.8 16.9 91.3 9.2 30 27 A X S >>>S+ 0 0 11 100,-0.6 4,-2.0 3,-0.2 3,-1.9 0.924 71.3 64.0 -90.1 -65.8 19.4 94.2 9.2 31 28 A D B 345S+f 35 0B 18 1,-0.3 157,-0.2 2,-0.2 5,-0.2 -0.462 120.3 5.4 -68.5 124.8 20.2 95.4 12.8 32 29 A G T 345S+ 0 0 0 3,-2.9 -1,-0.3 -2,-0.3 176,-0.2 0.532 133.4 54.9 80.2 5.4 22.0 92.7 14.8 33 30 A V T <45S+ 0 0 0 -3,-1.9 -2,-0.2 2,-0.4 -3,-0.2 0.535 122.3 15.7-128.8 -58.4 22.2 90.4 11.8 34 31 A L T <5S+ 0 0 0 -4,-2.0 76,-2.6 -5,-0.4 2,-0.4 0.871 135.0 28.7 -81.3 -45.7 24.0 92.3 9.0 35 32 A F B + 0 0 3 -2,-2.0 4,-2.5 70,-0.2 3,-0.2 0.522 36.9 89.6 -99.1 -10.8 24.3 98.3 15.3 38 35 A X H > S+ 0 0 13 -3,-0.3 4,-3.4 1,-0.2 5,-0.3 0.888 79.5 58.7 -66.5 -39.0 22.1 97.3 18.3 39 36 A P H > S+ 0 0 66 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.946 113.1 41.8 -52.8 -43.5 24.5 98.5 21.1 40 37 A N H > S+ 0 0 36 -3,-0.2 4,-2.8 -4,-0.2 5,-0.2 0.922 114.9 49.7 -67.2 -46.5 24.2 102.0 19.5 41 38 A H H X S+ 0 0 17 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.945 113.4 46.6 -58.4 -49.4 20.5 101.8 18.8 42 39 A A H X S+ 0 0 1 -4,-3.4 4,-2.5 2,-0.2 -2,-0.2 0.921 115.3 44.6 -59.0 -48.9 19.8 100.6 22.5 43 40 A E H X S+ 0 0 72 -4,-2.2 4,-2.8 -5,-0.3 5,-0.2 0.914 114.8 49.7 -60.6 -44.9 22.0 103.3 24.1 44 41 A S H X S+ 0 0 2 -4,-2.8 4,-2.5 2,-0.2 5,-0.3 0.900 113.1 45.8 -61.6 -44.9 20.5 106.0 21.7 45 42 A W H X S+ 0 0 32 -4,-2.7 4,-2.6 -5,-0.2 5,-0.3 0.944 114.6 48.6 -63.3 -46.3 16.9 105.0 22.5 46 43 A H H X S+ 0 0 39 -4,-2.5 4,-1.9 -5,-0.2 10,-0.4 0.932 116.0 42.3 -59.1 -48.9 17.7 104.8 26.2 47 44 A K H X S+ 0 0 90 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.884 116.3 46.6 -67.7 -43.0 19.4 108.2 26.4 48 45 A I H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.895 111.2 51.4 -69.9 -43.4 16.9 110.1 24.1 49 46 A X H <>S+ 0 0 0 -4,-2.6 5,-3.0 -5,-0.3 3,-0.3 0.915 109.1 52.6 -56.1 -42.1 13.9 108.7 25.9 50 47 A K H ><5S+ 0 0 148 -4,-1.9 3,-1.6 -5,-0.3 -2,-0.2 0.897 105.1 54.7 -59.6 -42.5 15.5 109.9 29.2 51 48 A R H 3<5S+ 0 0 140 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.810 108.0 49.5 -60.9 -35.3 15.9 113.4 27.7 52 49 A F T 3<5S- 0 0 75 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.303 126.5-101.2 -87.9 7.9 12.1 113.4 27.0 53 50 A G T < 5S+ 0 0 60 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.641 82.5 124.6 85.7 15.6 11.3 112.3 30.5 54 51 A F < - 0 0 13 -5,-3.0 2,-0.9 -6,-0.2 -1,-0.3 -0.833 57.4-131.8-111.1 147.7 10.6 108.6 29.8 55 52 A G + 0 0 39 -2,-0.3 2,-0.5 21,-0.2 -9,-0.1 -0.800 39.0 151.3-102.7 99.3 12.2 105.5 31.2 56 53 A L - 0 0 1 -2,-0.9 -6,-0.2 -10,-0.4 -7,-0.1 -0.964 31.1-150.3-123.9 110.5 13.4 103.0 28.6 57 54 A S > - 0 0 46 -2,-0.5 4,-2.4 1,-0.1 5,-0.2 -0.396 27.0-111.3 -74.5 159.1 16.3 100.9 29.6 58 55 A R H > S+ 0 0 104 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.872 120.2 51.9 -53.2 -42.2 18.9 99.5 27.1 59 56 A E H > S+ 0 0 116 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.898 107.2 49.8 -66.5 -42.2 17.5 96.0 27.8 60 57 A E H > S+ 0 0 38 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.890 106.6 57.4 -65.3 -33.8 13.9 97.0 27.2 61 58 A A H < S+ 0 0 6 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.889 105.8 50.3 -57.1 -41.6 15.2 98.6 23.9 62 59 A Y H >< S+ 0 0 30 -4,-1.6 3,-1.3 2,-0.2 -1,-0.2 0.902 107.8 52.5 -61.8 -43.6 16.5 95.2 23.0 63 60 A X H 3< S+ 0 0 83 -4,-2.0 128,-0.4 1,-0.2 -2,-0.2 0.888 112.3 46.1 -59.6 -37.0 13.1 93.6 23.8 64 61 A H T >< S+ 0 0 25 -4,-2.2 3,-2.7 -5,-0.1 -1,-0.2 0.332 81.0 142.6 -87.3 5.5 11.5 96.2 21.5 65 62 A E T < S+ 0 0 12 -3,-1.3 126,-0.3 1,-0.3 127,-0.3 -0.217 72.1 19.0 -49.8 126.8 14.1 95.6 18.7 66 63 A G T 3 S+ 0 0 21 1,-0.3 97,-0.7 125,-0.1 -1,-0.3 0.137 94.4 123.1 96.9 -21.5 12.2 95.8 15.3 67 64 A R S < S- 0 0 59 -3,-2.7 -1,-0.3 95,-0.1 -3,-0.0 -0.453 72.8 -97.9 -74.3 146.5 9.2 97.7 16.7 68 65 A T > - 0 0 53 95,-0.4 4,-2.5 1,-0.1 3,-0.2 -0.348 30.8-118.2 -59.5 145.5 8.3 101.0 15.0 69 66 A G H > S+ 0 0 16 63,-0.2 4,-2.7 1,-0.2 5,-0.2 0.885 114.3 53.4 -48.5 -45.0 9.5 104.1 17.0 70 67 A A H > S+ 0 0 39 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.891 108.4 47.5 -61.9 -43.2 5.9 105.2 17.5 71 68 A S H > S+ 0 0 38 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.938 113.7 48.5 -67.8 -43.0 4.8 101.9 19.0 72 69 A T H X S+ 0 0 6 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.914 113.8 46.2 -58.3 -48.5 7.8 101.8 21.3 73 70 A I H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.2 -2,-0.2 0.927 113.1 50.5 -60.8 -44.0 7.2 105.4 22.4 74 71 A N H X S+ 0 0 26 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.856 106.1 54.6 -67.7 -34.3 3.5 104.7 22.9 75 72 A I H X S+ 0 0 33 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.961 114.5 40.4 -58.8 -51.2 4.1 101.6 25.0 76 73 A V H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 5,-0.2 0.882 116.1 50.8 -68.4 -39.3 6.3 103.6 27.4 77 74 A S H X>S+ 0 0 0 -4,-2.8 4,-3.2 2,-0.2 5,-0.7 0.931 107.9 52.0 -63.1 -46.8 4.0 106.7 27.3 78 75 A R H X5S+ 0 0 112 -4,-2.8 4,-1.7 4,-0.2 -1,-0.2 0.914 113.6 44.0 -57.4 -44.1 0.8 104.7 28.1 79 76 A R H <5S+ 0 0 128 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.826 122.3 35.9 -74.6 -30.7 2.4 103.0 31.1 80 77 A E H <5S+ 0 0 87 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.785 138.2 16.4 -89.2 -29.9 4.0 106.2 32.5 81 78 A R H <5S- 0 0 84 -4,-3.2 -3,-0.2 2,-0.3 -2,-0.2 0.446 95.9-121.1-125.3 -13.5 1.3 108.7 31.6 82 79 A G S < - 0 0 71 -2,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.397 26.9-108.3 -81.1 163.9 1.2 113.0 20.4 87 84 A E H > S+ 0 0 134 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.911 121.9 54.0 -57.2 -42.7 2.4 113.2 16.8 88 85 A E H > S+ 0 0 158 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.921 109.1 47.1 -57.6 -47.9 4.6 116.2 17.8 89 86 A E H > S+ 0 0 51 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.946 112.2 49.9 -61.2 -46.0 6.2 114.2 20.6 90 87 A I H X S+ 0 0 25 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.903 111.1 48.0 -62.5 -45.2 6.8 111.1 18.4 91 88 A K H X S+ 0 0 121 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.880 113.4 48.1 -61.1 -41.1 8.4 113.2 15.6 92 89 A A H X S+ 0 0 38 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.890 113.5 47.4 -64.4 -44.2 10.7 115.0 18.1 93 90 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.960 112.5 47.9 -66.8 -49.9 11.8 111.8 19.8 94 91 A Y H X S+ 0 0 75 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.921 112.5 50.1 -58.5 -41.9 12.5 110.0 16.6 95 92 A Q H X S+ 0 0 120 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.927 112.0 46.9 -60.9 -46.5 14.5 113.0 15.3 96 93 A A H X S+ 0 0 14 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.886 112.9 49.8 -62.9 -38.1 16.6 113.2 18.5 97 94 A K H X S+ 0 0 8 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.888 109.6 50.4 -68.0 -43.5 17.2 109.5 18.4 98 95 A T H X S+ 0 0 53 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.942 113.1 46.4 -56.7 -50.9 18.3 109.5 14.7 99 96 A E H < S+ 0 0 138 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.852 112.3 51.1 -61.1 -39.7 20.7 112.4 15.5 100 97 A E H >< S+ 0 0 21 -4,-2.1 3,-1.4 1,-0.2 4,-0.2 0.912 108.7 49.6 -67.3 -45.6 22.0 110.6 18.6 101 98 A F H >< S+ 0 0 26 -4,-2.6 3,-2.5 1,-0.3 -2,-0.2 0.918 104.2 61.7 -55.5 -45.5 22.7 107.3 16.8 102 99 A N T 3< S+ 0 0 91 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.480 80.1 80.6 -67.3 -1.7 24.6 109.3 14.1 103 100 A K T < S+ 0 0 135 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.729 115.6 19.4 -71.5 -17.1 27.1 110.5 16.6 104 101 A C S < S+ 0 0 87 -3,-2.5 -1,-0.3 -4,-0.2 -2,-0.2 -0.440 81.2 157.9-145.2 64.1 28.5 107.0 15.9 105 102 A P + 0 0 65 0, 0.0 2,-1.8 0, 0.0 -2,-0.1 0.903 46.4 88.4 -62.1 -47.2 27.0 105.9 12.5 106 103 A K - 0 0 151 -4,-0.1 2,-0.2 1,-0.0 -4,-0.0 -0.312 54.4-177.9 -69.2 83.5 29.5 103.2 11.4 107 104 A A - 0 0 14 -2,-1.8 -70,-0.2 1,-0.1 2,-0.1 -0.551 31.8-113.4 -66.3 137.4 28.3 99.9 12.9 108 105 A E - 0 0 142 -72,-0.4 -72,-3.2 -2,-0.2 2,-0.1 -0.373 31.1-101.2 -62.3 150.3 30.7 97.1 12.0 109 106 A R B -G 35 0B 117 -74,-0.2 -74,-0.3 -2,-0.1 -1,-0.1 -0.497 44.6-105.0 -62.6 144.3 29.5 94.3 9.7 110 107 A X >> - 0 0 18 -76,-2.6 3,-2.1 -2,-0.1 4,-0.6 -0.635 40.7-107.3 -68.8 128.9 28.6 91.2 11.7 111 108 A P T 34 S+ 0 0 82 0, 0.0 117,-0.1 0, 0.0 -1,-0.1 -0.339 107.8 24.6 -55.7 139.6 31.4 88.6 11.3 112 109 A G T 3> S+ 0 0 16 117,-0.1 4,-2.4 116,-0.1 5,-0.2 0.039 97.8 97.7 89.9 -20.8 30.1 85.8 9.1 113 110 A A H <> S+ 0 0 0 -3,-2.1 4,-2.3 2,-0.2 5,-0.2 0.948 84.4 42.2 -69.5 -50.2 27.5 88.0 7.4 114 111 A L H X S+ 0 0 61 -4,-0.6 4,-2.1 1,-0.2 -1,-0.2 0.934 116.1 51.4 -62.5 -41.4 29.4 89.0 4.2 115 112 A E H > S+ 0 0 109 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.925 111.8 44.4 -61.2 -49.1 30.7 85.4 3.9 116 113 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.912 112.1 53.0 -64.5 -36.8 27.2 83.8 4.1 117 114 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.878 107.7 52.1 -64.3 -38.0 25.7 86.4 1.7 118 115 A T H X S+ 0 0 66 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.886 110.2 48.0 -67.7 -34.8 28.4 85.6 -0.9 119 116 A K H X S+ 0 0 40 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.933 113.5 48.2 -68.2 -44.7 27.6 81.8 -0.6 120 117 A I H <>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 3,-0.3 0.925 113.3 46.4 -62.6 -49.0 23.8 82.6 -0.9 121 118 A K H ><5S+ 0 0 83 -4,-2.8 3,-1.7 1,-0.2 -1,-0.2 0.914 110.3 54.7 -59.3 -42.5 24.3 84.8 -4.0 122 119 A S H 3<5S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.815 102.1 58.1 -60.2 -33.9 26.7 82.2 -5.6 123 120 A E T 3<5S- 0 0 110 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.454 121.1-106.7 -80.1 -1.1 24.0 79.6 -5.2 124 121 A G T < 5S+ 0 0 68 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.591 75.0 139.6 86.2 7.4 21.6 81.6 -7.3 125 122 A L < - 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0 0 18 -4,-0.7 2,-0.3 -11,-0.1 -2,-0.1 -0.707 64.5-152.6-105.8 153.0 21.3 93.5 -2.2 149 148 A Q > - 0 0 100 -22,-0.4 3,-1.5 3,-0.3 -20,-0.2 -0.943 19.7-131.1-122.2 140.9 18.9 95.2 -4.7 150 149 A A G > S+ 0 0 62 -2,-0.3 3,-0.8 1,-0.3 -1,-0.1 0.802 111.1 52.2 -58.6 -37.5 16.5 98.3 -4.1 151 150 A N G 3 S+ 0 0 93 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.653 109.4 55.4 -73.4 -9.2 13.5 96.6 -5.5 152 151 A L G < S+ 0 0 20 -3,-1.5 -23,-1.0 24,-0.1 2,-0.3 -0.262 90.5 89.8-121.7 44.3 14.3 93.7 -3.1 153 152 A X E < -c 129 0A 15 -3,-0.8 2,-0.4 -25,-0.2 -23,-0.2 -0.978 53.6-156.1-139.4 149.3 14.4 95.5 0.2 154 153 A V E +c 130 0A 0 -25,-2.6 -23,-3.1 -2,-0.3 2,-0.2 -0.993 23.3 166.7-131.1 122.2 11.8 96.3 2.8 155 154 A T >> - 0 0 14 -2,-0.4 3,-2.8 -25,-0.2 4,-0.8 -0.779 54.5 -82.3-127.8 175.4 12.3 99.2 5.2 156 155 A A G >4 S+ 0 0 45 -23,-2.1 3,-0.5 1,-0.3 -22,-0.2 0.800 128.7 50.1 -48.3 -34.0 10.3 101.3 7.7 157 156 A F G 34 S+ 0 0 188 -24,-0.3 -1,-0.3 1,-0.2 -23,-0.1 0.499 98.7 65.5 -89.4 -1.6 9.0 103.4 4.8 158 157 A D G <4 S+ 0 0 39 -3,-2.8 2,-0.3 1,-0.1 -1,-0.2 0.702 107.0 38.6 -83.6 -22.9 7.9 100.4 2.7 159 158 A V << - 0 0 25 -4,-0.8 -1,-0.1 -3,-0.5 3,-0.1 -0.931 61.3-143.5-138.8 151.7 5.2 99.3 5.2 160 159 A K S S+ 0 0 188 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 0.943 90.9 42.9 -77.6 -49.0 2.5 100.7 7.6 161 160 A Y S S- 0 0 156 -94,-0.0 -1,-0.1 3,-0.0 2,-0.1 -0.834 73.1-160.4-107.9 134.0 2.9 98.1 10.4 162 161 A G > - 0 0 13 -2,-0.4 3,-2.4 1,-0.2 5,-0.2 -0.372 38.0 -16.9 -99.6 179.8 6.3 96.8 11.7 163 162 A K T 3 S+ 0 0 3 -97,-0.7 -95,-0.4 1,-0.4 -1,-0.2 -0.290 120.3 36.7 -48.5 139.2 7.5 93.8 13.7 164 163 A P T 3 S+ 0 0 29 0, 0.0 -1,-0.4 0, 0.0 34,-0.2 -0.982 104.9 85.0 -88.9 9.3 6.0 91.9 15.3 165 164 A N S < S- 0 0 63 -3,-2.4 4,-0.3 1,-0.1 30,-0.1 -0.462 82.6-131.5 -61.5 138.4 3.3 92.3 12.6 166 165 A P S >> S+ 0 0 28 0, 0.0 4,-2.4 0, 0.0 3,-0.9 0.601 82.8 103.6 -68.2 -9.5 4.2 89.9 9.7 167 166 A E H 3> S+ 0 0 60 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.796 73.3 52.9 -42.6 -51.3 3.7 92.8 7.2 168 167 A P H 3> S+ 0 0 4 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.897 115.7 41.0 -55.4 -44.5 7.5 93.5 6.6 169 168 A Y H <> S+ 0 0 0 -3,-0.9 4,-2.4 -4,-0.3 -2,-0.2 0.890 113.8 51.7 -72.5 -40.2 8.1 89.8 5.7 170 169 A L H X S+ 0 0 72 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.890 110.2 50.3 -58.9 -39.5 4.9 89.5 3.7 171 170 A X H X S+ 0 0 42 -4,-2.7 4,-3.1 -5,-0.3 -2,-0.2 0.885 107.7 54.4 -67.4 -38.7 5.9 92.6 1.7 172 171 A A H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.2 -2,-0.2 0.936 109.3 46.3 -57.7 -50.7 9.3 91.0 1.2 173 172 A L H X>S+ 0 0 10 -4,-2.4 5,-2.2 2,-0.2 4,-1.6 0.923 114.8 48.8 -58.6 -42.0 7.7 87.8 -0.3 174 173 A K H <5S+ 0 0 165 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.938 112.1 46.9 -62.9 -48.2 5.4 90.0 -2.5 175 174 A K H <5S+ 0 0 78 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.873 118.4 41.8 -62.1 -37.6 8.3 92.2 -3.8 176 175 A G H <5S- 0 0 21 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.649 107.9-122.2 -88.5 -15.3 10.4 89.2 -4.6 177 176 A G T <5 + 0 0 63 -4,-1.6 2,-0.3 -3,-0.3 -3,-0.2 0.796 62.3 145.2 75.3 33.1 7.6 87.1 -6.0 178 177 A F < - 0 0 32 -5,-2.2 -1,-0.2 -6,-0.2 -2,-0.1 -0.773 47.8-131.8-105.9 148.2 8.2 84.3 -3.5 179 178 A K > - 0 0 120 -2,-0.3 3,-2.0 1,-0.1 4,-0.1 -0.525 35.8-107.6 -83.3 157.7 5.9 81.8 -1.8 180 179 A P G > S+ 0 0 38 0, 0.0 3,-1.0 0, 0.0 22,-0.5 0.854 120.9 54.9 -59.5 -31.4 6.4 81.3 2.0 181 180 A N G 3 S+ 0 0 13 1,-0.2 -159,-2.1 20,-0.1 20,-0.1 0.256 99.9 63.0 -83.5 11.5 7.9 77.9 1.5 182 181 A E G < S+ 0 0 21 -3,-2.0 -158,-2.9 -161,-0.2 -157,-2.0 0.235 100.7 60.7-110.3 3.7 10.6 79.4 -0.9 183 182 A A E < -b 25 0A 0 -3,-1.0 19,-0.6 -159,-0.2 2,-0.3 -0.888 59.5-150.2-132.6 160.4 12.2 81.6 1.7 184 183 A L E -bd 26 202A 0 -159,-1.0 -157,-3.2 -2,-0.3 2,-0.5 -0.968 16.4-143.4-120.8 146.2 14.0 81.7 5.1 185 184 A V E -bd 27 203A 0 17,-2.4 19,-3.4 -2,-0.3 2,-0.6 -0.943 8.5-159.2-106.3 131.1 13.8 84.5 7.6 186 185 A I E +bd 28 204A 0 -159,-2.7 -157,-2.6 -2,-0.5 2,-0.3 -0.942 26.5 164.2-112.0 110.1 17.1 85.3 9.5 187 186 A E E - d 0 205A 2 17,-3.0 19,-2.7 -2,-0.6 -155,-0.1 -0.885 33.6-172.5-129.3 155.4 16.3 87.1 12.7 188 187 A N + 0 0 8 -2,-0.3 20,-0.3 17,-0.2 21,-0.2 0.422 67.6 67.8-125.8 -1.4 18.0 88.1 16.0 189 188 A A S > S- 0 0 1 1,-0.1 4,-2.6 18,-0.1 5,-0.2 -0.901 77.8-122.3-127.1 151.1 15.1 89.6 18.1 190 189 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.896 113.4 47.0 -60.4 -42.9 12.0 88.2 19.6 191 190 A L H > S+ 0 0 16 -128,-0.4 4,-1.8 -126,-0.3 -125,-0.1 0.870 113.2 50.7 -70.0 -28.7 9.6 90.5 17.8 192 191 A G H > S+ 0 0 0 -127,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.916 110.7 48.1 -67.2 -46.3 11.4 89.8 14.5 193 192 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.930 110.3 52.9 -59.2 -46.8 11.1 86.1 15.1 194 193 A Q H X S+ 0 0 73 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.893 109.4 48.8 -56.5 -43.8 7.4 86.6 15.9 195 194 A A H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.903 112.0 47.8 -62.7 -46.2 6.9 88.5 12.6 196 195 A G H <>S+ 0 0 0 -4,-2.3 5,-1.9 2,-0.2 4,-0.3 0.918 114.4 46.3 -62.5 -43.8 8.7 85.8 10.5 197 196 A V H ><5S+ 0 0 53 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.928 111.7 51.3 -66.6 -41.8 6.7 83.0 12.2 198 197 A A H 3<5S+ 0 0 62 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.770 105.5 56.7 -65.6 -29.4 3.4 85.0 11.7 199 198 A A T 3<5S- 0 0 8 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.517 114.9-121.2 -77.1 -5.4 4.3 85.4 8.0 200 199 A G T < 5 + 0 0 13 -3,-1.6 2,-0.4 -4,-0.3 -3,-0.2 0.681 66.8 134.6 69.7 29.0 4.5 81.5 7.8 201 200 A I S > - 0 0 121 1,-0.1 3,-1.7 -2,-0.1 4,-0.6 -0.480 28.8-118.9 -70.0 144.1 18.5 84.6 26.6 213 212 A D H >> S+ 0 0 45 1,-0.3 4,-2.4 2,-0.2 3,-1.5 0.839 112.1 67.3 -46.5 -40.5 18.0 82.0 23.8 214 213 A N H 3> S+ 0 0 82 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.811 88.5 63.9 -57.3 -28.5 14.6 81.2 25.3 215 214 A V H <4 S+ 0 0 36 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.844 112.1 36.7 -61.8 -32.8 13.3 84.7 24.4 216 215 A L H X<>S+ 0 0 1 -3,-1.5 3,-1.3 -4,-0.6 5,-1.1 0.884 115.6 51.4 -86.2 -47.7 13.8 83.8 20.7 217 216 A L H ><5S+ 0 0 76 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.860 103.0 61.4 -57.0 -37.4 12.8 80.1 20.9 218 217 A N T 3<5S+ 0 0 125 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.599 94.9 61.8 -70.7 -12.6 9.5 81.1 22.6 219 218 A E T < 5S- 0 0 65 -3,-1.3 -1,-0.3 -5,-0.1 -22,-0.2 0.302 126.7 -98.5 -92.6 5.7 8.5 83.1 19.6 220 219 A G T < 5 + 0 0 35 -3,-1.9 -17,-0.2 1,-0.2 -3,-0.2 0.658 54.2 178.8 91.6 23.7 8.5 79.9 17.5 221 220 A A < - 0 0 15 -5,-1.1 -1,-0.2 1,-0.2 -17,-0.2 -0.292 23.9-146.5 -56.6 136.5 12.0 80.1 15.8 222 221 A N S S+ 0 0 45 -19,-2.7 2,-0.3 1,-0.2 -18,-0.2 0.816 80.1 5.7 -77.5 -30.7 12.4 76.9 13.7 223 222 A L E -e 204 0A 20 -20,-1.2 -18,-3.1 -215,-0.1 2,-0.4 -0.975 68.2-150.8-144.9 156.7 16.1 76.8 14.4 224 223 A L E -e 205 0A 32 -2,-0.3 2,-0.3 -20,-0.2 -18,-0.2 -0.996 6.7-169.7-132.5 131.2 18.5 78.8 16.5 225 224 A F E -e 206 0A 7 -20,-3.0 -18,-2.4 -2,-0.4 3,-0.1 -0.891 24.0-134.5-113.5 155.4 22.2 79.6 16.0 226 225 A H S S- 0 0 121 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.1 0.565 80.6 -6.2 -85.9 -11.3 24.4 81.1 18.6 227 226 A S S > S- 0 0 39 1,-0.1 4,-2.3 -19,-0.0 -1,-0.1 -0.962 73.1 -98.3-169.6 166.1 26.2 83.7 16.3 228 227 A X H > S+ 0 0 1 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.888 123.8 54.5 -69.2 -38.5 26.4 84.8 12.7 229 228 A P H > S+ 0 0 61 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.921 107.8 51.3 -57.4 -36.0 29.7 82.9 12.3 230 229 A D H > S+ 0 0 31 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.937 111.7 46.7 -60.3 -49.1 27.7 79.8 13.6 231 230 A F H X S+ 0 0 0 -4,-2.3 4,-0.6 1,-0.2 3,-0.3 0.957 113.0 49.0 -59.4 -48.3 25.0 80.4 11.0 232 231 A N H >< S+ 0 0 12 -4,-2.9 3,-1.3 1,-0.2 4,-0.4 0.913 109.8 51.6 -57.8 -47.8 27.6 80.9 8.2 233 232 A K H 3< S+ 0 0 149 -4,-2.7 4,-0.3 1,-0.3 -1,-0.2 0.832 113.6 45.1 -61.4 -33.1 29.5 77.7 9.2 234 233 A N H 3X S+ 0 0 22 -4,-1.7 4,-2.5 -3,-0.3 -1,-0.3 0.447 84.5 98.0 -89.0 -1.9 26.2 75.8 9.0 235 234 A W H S+ 0 0 106 -4,-0.4 4,-2.2 -3,-0.2 -1,-0.2 0.936 115.0 44.4 -54.0 -47.6 26.1 74.4 3.5 237 236 A T H > S+ 0 0 57 -4,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.862 115.3 48.9 -66.0 -38.2 24.6 71.7 5.7 238 237 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.955 110.4 48.2 -70.6 -49.5 21.4 73.7 6.1 239 238 A Q H X S+ 0 0 19 -4,-3.5 4,-0.9 1,-0.2 -2,-0.2 0.913 113.1 50.4 -56.2 -41.3 20.9 74.3 2.4 240 239 A S H >< S+ 0 0 70 -4,-2.2 3,-0.8 -5,-0.3 -1,-0.2 0.909 108.7 51.2 -59.3 -44.9 21.5 70.6 1.8 241 240 A A H 3< S+ 0 0 4 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.813 108.9 53.0 -61.2 -33.7 18.9 69.7 4.4 242 241 A L H 3< S+ 0 0 6 -4,-1.9 2,-0.7 -5,-0.1 -221,-0.4 0.656 88.2 90.4 -77.7 -21.1 16.4 72.0 2.7 243 242 A K << 0 0 120 -4,-0.9 -221,-0.1 -3,-0.8 -223,-0.0 -0.734 360.0 360.0 -83.9 116.4 16.9 70.4 -0.7 244 243 A Q 0 0 186 -2,-0.7 -2,-0.1 -223,-0.3 -3,-0.1 -0.478 360.0 360.0 -73.9 360.0 14.3 67.6 -1.1