==== 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 29-APR-06 2GUB . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR H.L.CARRELL,A.K.KATZ,J.P.GLUSKER . 385 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 1.8 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 . 1 0.3 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 . 19 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 38.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.6 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 3 1 2 0 1 1 1 1 0 2 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 4 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 3 A Y 0 0 106 0, 0.0 308,-0.2 0, 0.0 309,-0.1 0.000 360.0 360.0 360.0 59.6 39.4 38.7 83.8 2 4 A Q - 0 0 133 307,-0.1 2,-0.2 1,-0.0 43,-0.1 -0.717 360.0-136.0 -94.3 125.7 37.9 35.2 83.8 3 5 A P - 0 0 12 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.537 18.5-170.2 -76.8 153.0 35.2 34.5 81.2 4 6 A T > - 0 0 55 -2,-0.2 3,-2.9 1,-0.0 5,-0.3 -0.950 42.8 -98.9-131.0 158.8 32.1 32.6 82.0 5 7 A P G > S+ 0 0 65 0, 0.0 3,-1.6 0, 0.0 42,-0.1 0.771 118.1 71.0 -44.8 -27.6 29.4 31.3 79.7 6 8 A E G 3 S+ 0 0 157 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.723 84.4 67.3 -61.0 -23.8 27.3 34.5 80.5 7 9 A D G < S- 0 0 38 -3,-2.9 -1,-0.3 38,-0.2 275,-0.1 0.553 103.7-133.0 -73.8 -11.3 29.8 36.6 78.5 8 10 A R < + 0 0 60 -3,-1.6 274,-2.6 -4,-0.3 2,-0.4 0.780 40.7 169.0 65.5 36.9 28.5 34.8 75.3 9 11 A F E -a 282 0A 0 -5,-0.3 38,-2.9 36,-0.3 39,-1.3 -0.653 8.1-179.7 -82.7 129.5 32.0 34.0 73.9 10 12 A T E -ab 283 48A 0 272,-2.2 274,-2.6 -2,-0.4 2,-0.3 -0.882 11.5-161.7-129.6 159.5 31.8 31.6 70.9 11 13 A F E -ab 284 49A 0 37,-1.4 39,-1.8 -2,-0.3 2,-0.2 -0.998 22.2-115.4-140.0 142.3 34.4 30.0 68.6 12 14 A G E >> - b 0 50A 0 272,-1.2 3,-1.5 -2,-0.3 4,-0.8 -0.457 21.1-130.5 -67.2 140.4 34.4 28.3 65.2 13 15 A L H 3> S+ 0 0 12 37,-1.9 4,-1.0 1,-0.2 -1,-0.1 0.876 112.6 56.7 -51.9 -35.0 35.4 24.6 65.1 14 16 A W H 34 S+ 0 0 43 2,-0.2 -1,-0.2 3,-0.2 37,-0.1 0.496 98.1 63.7 -79.6 -5.8 37.7 25.7 62.3 15 17 A T H X4 S+ 0 0 0 -3,-1.5 3,-1.7 2,-0.2 -2,-0.2 0.971 115.5 22.5 -82.3 -71.5 39.4 28.3 64.5 16 18 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.713 125.0 60.2 -67.3 -21.4 41.2 26.3 67.2 17 19 A G T 3< S+ 0 0 22 -4,-1.0 15,-0.3 -5,-0.4 2,-0.3 0.445 72.5 125.4 -84.1 -2.4 41.0 23.4 64.7 18 20 A W < - 0 0 53 -3,-1.7 -3,-0.1 1,-0.2 -4,-0.0 -0.429 50.4-154.7 -64.5 123.3 43.0 25.2 62.0 19 21 A Q - 0 0 54 -2,-0.3 9,-2.1 1,-0.1 10,-1.8 0.521 40.0-107.8 -79.2 -8.4 45.9 22.8 61.1 20 22 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.612 62.6 152.4 96.6 8.7 48.2 25.6 59.9 21 23 A R + 0 0 145 6,-0.1 -1,-0.3 8,-0.1 5,-0.2 -0.630 17.6 170.5 -70.4 125.1 48.2 25.0 56.1 22 24 A D B > -F 25 0B 65 3,-1.6 3,-1.3 -2,-0.4 5,-0.0 -0.665 52.2 -83.8-127.3-177.0 48.9 28.4 54.4 23 25 A P T 3 S+ 0 0 114 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.734 129.7 31.8 -65.5 -16.4 49.6 29.3 50.7 24 26 A F T 3 S+ 0 0 198 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.220 116.9 53.1-123.0 14.2 53.2 28.5 51.2 25 27 A G B < -F 22 0B 17 -3,-1.3 -3,-1.6 0, 0.0 3,-0.1 -0.997 66.4-116.7-161.5 149.3 53.2 25.7 53.8 26 28 A D - 0 0 132 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.0 -0.270 56.5 -73.0 -76.1 165.7 52.0 22.3 55.0 27 29 A A - 0 0 35 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.299 36.3-169.1 -54.9 141.4 50.0 21.7 58.2 28 30 A T S S+ 0 0 66 -9,-2.1 2,-0.3 -3,-0.1 -8,-0.2 0.430 70.1 50.3-108.3 -7.5 52.0 22.1 61.5 29 31 A R S S- 0 0 15 -10,-1.8 -1,-0.1 264,-0.1 3,-0.1 -0.973 83.6-113.8-131.2 148.4 49.3 20.6 63.7 30 32 A R - 0 0 133 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.332 48.9 -85.2 -68.9 160.6 47.2 17.3 63.7 31 33 A A - 0 0 55 1,-0.1 2,-0.4 -2,-0.0 -1,-0.1 -0.344 40.2-132.6 -65.1 145.2 43.4 17.5 63.2 32 34 A L - 0 0 21 -15,-0.3 -1,-0.1 -19,-0.1 -13,-0.0 -0.872 15.3-123.4 -96.0 136.5 41.3 18.1 66.3 33 35 A D >> - 0 0 55 -2,-0.4 4,-1.8 1,-0.1 3,-0.7 -0.662 23.0-128.6 -69.3 128.7 38.2 16.0 66.9 34 36 A P H 3> S+ 0 0 30 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.824 108.9 58.6 -49.2 -33.4 35.3 18.4 67.2 35 37 A V H 3> S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.904 104.7 49.9 -67.3 -37.6 34.3 16.7 70.5 36 38 A E H <> S+ 0 0 70 -3,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.888 109.5 50.5 -65.6 -41.3 37.7 17.6 71.9 37 39 A S H X S+ 0 0 2 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.908 108.6 53.7 -65.0 -37.2 37.4 21.2 70.9 38 40 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.950 112.4 43.0 -61.0 -48.2 34.0 21.4 72.5 39 41 A R H X S+ 0 0 128 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.885 115.6 48.2 -62.7 -41.4 35.4 20.1 75.8 40 42 A R H X S+ 0 0 59 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.934 112.6 48.6 -72.0 -39.9 38.5 22.3 75.7 41 43 A L H X>S+ 0 0 0 -4,-2.7 5,-2.2 -5,-0.2 4,-0.6 0.901 108.7 53.0 -62.2 -42.4 36.6 25.4 74.9 42 44 A A H ><5S+ 0 0 30 -4,-2.2 3,-1.4 -5,-0.2 -1,-0.2 0.925 106.5 53.1 -61.5 -43.0 34.0 24.8 77.7 43 45 A E H 3<5S+ 0 0 138 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.815 105.4 55.9 -59.0 -32.3 36.9 24.5 80.2 44 46 A L H 3<5S- 0 0 33 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.599 125.1-101.7 -75.5 -12.9 38.2 27.8 79.0 45 47 A G T <<5 + 0 0 7 -3,-1.4 -36,-0.3 -4,-0.6 -38,-0.2 0.561 67.1 153.9 103.1 7.5 34.8 29.5 79.8 46 48 A A < - 0 0 2 -5,-2.2 -1,-0.2 1,-0.1 -36,-0.2 -0.350 39.2-146.6 -65.5 153.5 33.4 29.7 76.3 47 49 A H - 0 0 32 -38,-2.9 36,-2.0 1,-0.2 2,-0.3 0.723 67.1 -33.2 -86.0 -29.7 29.5 29.8 75.8 48 50 A G E -bc 10 83A 0 -39,-1.3 -37,-1.4 34,-0.3 2,-0.3 -0.981 51.3-114.0-176.1-178.3 29.4 27.9 72.5 49 51 A V E -b 11 0A 0 34,-2.2 37,-0.5 -2,-0.3 2,-0.3 -0.905 15.4-151.3-136.9 163.8 30.8 26.9 69.2 50 52 A T E -b 12 0A 0 -39,-1.8 -37,-1.9 -2,-0.3 2,-0.3 -0.819 15.0-167.4-131.3 170.6 29.8 27.3 65.5 51 53 A F E -g 87 0C 0 35,-0.6 37,-2.1 -2,-0.3 2,-0.3 -0.995 25.2-130.6-159.0 148.7 30.5 25.2 62.4 52 54 A H E >> -g 88 0C 17 -2,-0.3 3,-1.6 35,-0.2 4,-1.2 -0.789 44.2-110.8 -83.1 148.6 30.5 24.9 58.7 53 55 A D H >> S+ 0 0 11 35,-1.4 4,-3.0 -2,-0.3 3,-0.8 0.902 119.5 51.7 -39.2 -52.2 28.7 21.7 57.5 54 56 A D H 34 S+ 0 0 40 1,-0.2 5,-0.3 2,-0.2 -1,-0.3 0.629 101.1 59.8 -72.0 -13.9 32.1 20.3 56.4 55 57 A D H <4 S+ 0 0 48 -3,-1.6 -1,-0.2 3,-0.1 -2,-0.2 0.810 117.6 31.4 -73.8 -34.5 33.8 21.0 59.7 56 58 A L H << S+ 0 0 6 -4,-1.2 -2,-0.2 -3,-0.8 -3,-0.1 0.879 129.5 32.6 -93.5 -46.6 31.3 18.7 61.5 57 59 A I S < S- 0 0 8 -4,-3.0 -1,-0.3 -5,-0.2 3,-0.1 -0.936 91.3-120.4-120.5 109.1 30.5 16.1 58.8 58 60 A P > - 0 0 65 0, 0.0 3,-2.2 0, 0.0 -3,-0.1 -0.106 42.3 -91.4 -48.4 137.1 33.4 15.3 56.3 59 61 A F T 3 S+ 0 0 96 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.259 113.2 22.5 -54.2 133.7 32.5 16.1 52.8 60 62 A G T 3 S+ 0 0 68 1,-0.2 -1,-0.3 -3,-0.1 0, 0.0 0.347 84.2 159.9 91.6 -9.1 31.0 13.1 51.0 61 63 A S < - 0 0 21 -3,-2.2 -1,-0.2 -4,-0.1 2,-0.1 -0.110 40.6-119.3 -45.8 137.5 29.8 11.4 54.2 62 64 A S > - 0 0 52 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.349 32.5-100.2 -71.2 164.0 27.1 8.7 53.8 63 65 A D H > S+ 0 0 117 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.828 124.2 49.0 -55.8 -33.7 23.8 9.3 55.7 64 66 A S H > S+ 0 0 67 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.922 109.5 49.0 -76.5 -42.0 24.8 6.9 58.4 65 67 A E H > S+ 0 0 95 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.929 110.8 54.8 -59.2 -44.5 28.3 8.4 59.0 66 68 A R H X S+ 0 0 42 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.939 105.4 49.6 -50.2 -56.4 26.5 11.8 59.1 67 69 A E H X S+ 0 0 133 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.871 111.8 50.8 -57.8 -36.0 24.1 10.7 61.9 68 70 A E H X S+ 0 0 107 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.888 108.6 49.0 -71.5 -37.5 27.0 9.3 63.9 69 71 A H H X S+ 0 0 59 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.885 114.5 46.9 -64.8 -40.4 29.1 12.6 63.6 70 72 A V H X S+ 0 0 16 -4,-2.5 4,-3.3 -5,-0.2 5,-0.2 0.940 110.4 52.7 -68.9 -43.9 26.0 14.6 64.7 71 73 A K H X S+ 0 0 126 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.927 110.4 46.4 -55.3 -52.8 25.3 12.2 67.6 72 74 A R H X S+ 0 0 103 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.884 114.1 48.9 -54.5 -43.1 28.8 12.4 69.0 73 75 A F H X S+ 0 0 1 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.942 109.9 50.7 -66.2 -47.5 28.8 16.2 68.7 74 76 A R H X S+ 0 0 91 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.879 107.9 53.5 -59.8 -39.1 25.4 16.4 70.4 75 77 A Q H X S+ 0 0 103 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.913 107.8 50.9 -61.2 -41.7 26.7 14.3 73.3 76 78 A A H X S+ 0 0 2 -4,-2.0 4,-1.1 2,-0.2 6,-0.3 0.888 110.0 49.4 -64.4 -35.8 29.6 16.7 73.8 77 79 A L H X>S+ 0 0 12 -4,-2.0 4,-2.6 2,-0.2 5,-0.6 0.913 113.4 46.8 -67.0 -40.2 27.2 19.7 73.8 78 80 A D H <5S+ 0 0 105 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.894 111.4 51.7 -69.0 -38.3 25.0 17.9 76.4 79 81 A D H <5S+ 0 0 93 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.721 122.6 29.2 -67.9 -27.9 28.1 16.9 78.5 80 82 A T H <5S- 0 0 44 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.614 97.5-121.7-111.9 -18.8 29.4 20.5 78.6 81 83 A G T <5 + 0 0 52 -4,-2.6 -3,-0.2 1,-0.3 -4,-0.1 0.537 58.4 153.6 82.9 5.5 26.4 22.8 78.4 82 84 A M < - 0 0 8 -5,-0.6 -1,-0.3 -6,-0.3 -34,-0.3 -0.392 31.6-146.3 -66.9 139.4 27.8 24.4 75.2 83 85 A K B -c 48 0A 116 -36,-2.0 -34,-2.2 -2,-0.1 45,-0.1 -0.676 10.5-140.6-101.1 167.7 25.4 26.0 72.8 84 86 A V + 0 0 5 43,-0.4 -34,-0.1 -2,-0.2 -36,-0.1 -0.857 30.5 164.7-124.4 86.2 25.5 26.3 68.9 85 87 A P + 0 0 5 0, 0.0 45,-1.9 0, 0.0 46,-1.6 0.669 62.8 27.3 -81.2 -15.6 24.1 29.8 68.2 86 88 A M E + h 0 131C 3 -37,-0.5 -35,-0.6 43,-0.2 2,-0.3 -0.996 59.3 178.1-146.6 143.8 25.3 30.1 64.6 87 89 A A E -gh 51 132C 0 44,-1.6 46,-2.5 -2,-0.3 2,-0.3 -0.943 5.5-176.4-138.9 170.9 26.1 27.8 61.7 88 90 A T E -gh 52 133C 5 -37,-2.1 -35,-1.4 -2,-0.3 2,-0.4 -0.907 24.5-106.9-159.8 170.7 27.2 28.2 58.1 89 91 A T - 0 0 11 44,-0.6 2,-1.0 -2,-0.3 46,-0.3 -0.899 22.8-128.0-108.8 143.0 27.9 26.4 54.9 90 92 A N + 0 0 10 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.810 42.6 154.6 -88.5 103.5 31.3 25.7 53.3 91 93 A L + 0 0 16 -2,-1.0 47,-0.3 44,-0.3 -1,-0.1 -0.188 65.4 54.5-113.9 36.4 30.8 27.0 49.7 92 94 A F S S+ 0 0 35 45,-0.1 8,-0.1 46,-0.1 -2,-0.1 0.599 89.2 62.2-139.8 -29.1 34.6 27.7 49.2 93 95 A T S S+ 0 0 93 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.934 81.9 77.3 -79.4 -48.1 36.8 24.7 49.8 94 96 A H S > S- 0 0 69 -4,-0.2 3,-2.4 1,-0.1 4,-0.0 -0.398 84.8-121.5 -67.0 139.4 35.8 22.0 47.3 95 97 A P G > S+ 0 0 92 0, 0.0 3,-2.0 0, 0.0 4,-0.2 0.745 107.7 73.4 -49.8 -27.9 37.1 22.6 43.7 96 98 A V G 3 S+ 0 0 52 1,-0.3 3,-0.4 2,-0.1 -2,-0.0 0.819 95.6 52.5 -59.0 -27.4 33.5 22.6 42.4 97 99 A F G X S+ 0 0 0 -3,-2.4 3,-1.9 1,-0.2 -1,-0.3 0.153 70.9 118.7 -93.0 20.0 33.2 26.1 44.0 98 100 A K T < S+ 0 0 154 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.783 86.3 33.3 -64.3 -26.1 36.3 27.5 42.3 99 101 A D T 3 S- 0 0 36 -3,-0.4 41,-0.3 1,-0.4 -1,-0.3 0.167 131.5 -79.8-108.9 18.0 34.1 30.2 40.5 100 102 A G < - 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0 0 0 -35,-2.4 29,-0.2 -2,-0.3 2,-0.1 -0.785 27.0-169.5-127.1 82.9 27.9 39.5 60.2 214 216 A P - 0 0 0 0, 0.0 29,-2.9 0, 0.0 2,-0.4 -0.412 8.8-146.4 -75.0 158.4 30.9 41.8 59.9 215 217 A E B > -d 243 0A 0 -35,-0.3 4,-1.7 27,-0.2 5,-0.3 -0.975 14.0-133.3-125.2 135.1 34.5 40.8 60.8 216 218 A V H > S+ 0 0 9 27,-1.9 4,-1.8 -2,-0.4 3,-0.2 0.908 106.7 42.8 -42.1 -59.9 37.2 43.0 62.3 217 219 A G H > S+ 0 0 0 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.843 108.5 60.8 -66.8 -34.9 40.0 41.9 59.9 218 220 A H H 4 S+ 0 0 5 1,-0.2 3,-0.5 2,-0.2 4,-0.4 0.925 108.4 39.9 -59.5 -53.5 37.7 42.0 56.8 219 221 A E H ><>S+ 0 0 6 -4,-1.7 5,-2.0 1,-0.2 3,-1.5 0.869 113.1 57.1 -64.5 -36.4 36.8 45.7 57.0 220 222 A Q H ><5S+ 0 0 16 -4,-1.8 3,-1.5 -5,-0.3 -1,-0.2 0.769 93.8 66.8 -68.0 -22.5 40.4 46.6 57.9 221 223 A M T 3<5S+ 0 0 4 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.660 103.6 46.2 -69.4 -14.9 41.6 44.9 54.7 222 224 A A T < 5S- 0 0 43 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.242 121.0-114.0-102.4 9.7 39.9 47.7 52.9 223 225 A G T < 5 + 0 0 51 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.711 68.8 146.3 67.9 20.6 41.5 50.2 55.4 224 226 A L < - 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0 0 22 -4,-1.0 4,-2.2 -3,-0.7 3,-0.6 -0.480 63.2-148.4 -73.8 120.1 34.5 59.0 84.6 322 324 A P H 3> S+ 0 0 95 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.837 100.0 57.1 -58.1 -31.2 33.0 62.4 85.5 323 325 A E H 3> S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.876 108.1 46.4 -68.4 -35.8 36.0 64.1 84.0 324 326 A V H <> S+ 0 0 0 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.887 109.6 53.9 -68.5 -39.8 35.3 62.3 80.7 325 327 A Q H X S+ 0 0 78 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.921 111.1 47.2 -63.3 -37.4 31.5 63.2 80.9 326 328 A E H X S+ 0 0 120 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.923 110.7 50.9 -68.8 -41.7 32.6 66.8 81.3 327 329 A A H X S+ 0 0 2 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.871 105.8 56.7 -60.8 -36.8 35.1 66.5 78.3 328 330 A L H <>S+ 0 0 28 -4,-2.5 5,-2.4 1,-0.2 6,-0.5 0.884 109.4 45.1 -67.0 -38.3 32.3 65.0 76.2 329 331 A R H ><5S+ 0 0 154 -4,-1.6 3,-1.5 3,-0.2 -1,-0.2 0.883 108.0 57.0 -65.9 -37.9 30.2 68.1 76.8 330 332 A A H 3<5S+ 0 0 53 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.850 110.3 45.9 -59.4 -34.2 33.2 70.4 76.2 331 333 A S T 3<5S- 0 0 3 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.383 116.0-119.2 -91.2 4.9 33.4 68.7 72.7 332 334 A R T <>5 + 0 0 52 -3,-1.5 4,-1.7 -5,-0.1 -3,-0.2 0.743 64.7 144.5 58.3 31.8 29.6 69.1 72.2 333 335 A L H >4 S+ 0 0 109 1,-0.2 3,-1.1 2,-0.2 -2,-0.2 0.810 102.6 61.5 -69.1 -28.8 24.7 68.8 70.9 336 338 A L H 3< S+ 0 0 143 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.868 101.3 53.7 -62.7 -33.2 25.4 66.1 68.2 337 339 A A T 3< S+ 0 0 91 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.558 94.2 87.6 -79.1 -6.6 22.5 64.0 69.8 338 340 A R S < S- 0 0 133 -3,-1.1 -3,-0.0 -4,-0.3 -4,-0.0 -0.750 91.3 -99.0 -95.8 140.9 20.0 66.9 69.5 339 341 A P - 0 0 101 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.217 21.7-139.8 -56.7 143.5 17.9 67.4 66.3 340 342 A T S S+ 0 0 146 1,-0.2 3,-0.1 -4,-0.1 -2,-0.0 0.851 93.7 5.6 -69.6 -34.7 19.3 70.1 63.9 341 343 A A > + 0 0 34 1,-0.1 3,-1.8 2,-0.1 -1,-0.2 -0.384 64.8 149.8-156.2 59.7 15.8 71.4 63.1 342 344 A A T 3 S+ 0 0 88 -3,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.737 76.8 71.5 -70.5 -17.2 13.0 69.9 65.1 343 345 A D T 3 S- 0 0 96 1,-0.2 4,-0.4 -4,-0.1 -1,-0.3 0.643 110.5-122.7 -70.0 -14.2 11.4 73.3 64.6 344 346 A G <> - 0 0 29 -3,-1.8 4,-2.2 1,-0.1 -1,-0.2 -0.059 25.0 -64.7 95.5 168.7 10.9 72.2 60.9 345 347 A L H > S+ 0 0 130 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.901 126.1 48.3 -59.8 -52.8 11.9 73.4 57.4 346 348 A Q H > S+ 0 0 117 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.888 111.6 49.7 -59.6 -42.2 9.9 76.7 57.4 347 349 A A H > S+ 0 0 39 -4,-0.4 4,-0.9 2,-0.2 -1,-0.2 0.914 111.6 50.1 -65.1 -40.7 11.2 77.8 60.8 348 350 A L H >< S+ 0 0 72 -4,-2.2 3,-0.9 1,-0.2 -2,-0.2 0.938 109.4 50.3 -58.8 -49.6 14.7 77.1 59.7 349 351 A L H 3< S+ 0 0 100 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.834 115.3 44.6 -55.9 -35.5 14.2 79.1 56.5 350 352 A D H 3< S+ 0 0 113 -4,-1.9 2,-1.0 -5,-0.2 -1,-0.2 0.556 87.3 103.7 -88.8 -6.5 12.9 82.0 58.5 351 353 A D X< - 0 0 56 -3,-0.9 3,-1.7 -4,-0.9 4,-0.2 -0.632 48.6-171.6 -87.0 103.4 15.6 81.8 61.2 352 354 A R G > >S+ 0 0 131 -2,-1.0 5,-3.4 1,-0.3 3,-1.0 0.709 83.5 66.3 -67.3 -21.7 18.0 84.7 60.6 353 355 A S G 3 5S+ 0 0 70 1,-0.2 -1,-0.3 3,-0.2 6,-0.2 0.656 94.9 60.3 -72.5 -14.7 20.4 83.3 63.3 354 356 A A G < 5S- 0 0 45 -3,-1.7 -1,-0.2 -6,-0.2 -2,-0.2 0.500 133.6 -21.2 -85.9 -9.1 20.9 80.3 61.0 355 357 A F T X 5S+ 0 0 173 -3,-1.0 3,-1.3 -4,-0.2 -3,-0.1 0.210 127.5 53.7-158.2 -67.2 22.3 82.4 58.2 356 358 A E T 3 5S+ 0 0 99 1,-0.3 -3,-0.2 -5,-0.2 -4,-0.1 0.917 128.2 22.6 -57.9 -41.9 21.8 86.1 57.7 357 359 A E T 3 + 0 0 100 -2,-0.5 4,-1.9 1,-0.2 5,-0.1 -0.741 24.0 179.4 -92.3 95.6 28.6 84.8 63.1 360 362 A V H > S+ 0 0 89 -2,-1.2 4,-2.7 1,-0.2 -1,-0.2 0.837 76.5 52.7 -70.7 -32.7 30.7 82.3 61.1 361 363 A D H > S+ 0 0 122 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.867 108.6 49.0 -70.7 -38.7 34.1 83.5 62.5 362 364 A A H > S+ 0 0 51 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.911 115.0 45.3 -67.1 -41.6 33.0 83.2 66.1 363 365 A A H >< S+ 0 0 21 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.934 111.7 53.2 -62.3 -45.8 31.7 79.7 65.4 364 366 A A H 3< S+ 0 0 81 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.820 103.4 57.8 -57.8 -34.1 34.9 78.9 63.5 365 367 A A H 3< S+ 0 0 84 -4,-1.8 2,-0.4 -5,-0.1 -1,-0.2 0.642 79.6 104.2 -76.3 -16.0 37.2 80.0 66.4 366 368 A R S << S- 0 0 150 -3,-1.3 2,-0.1 -4,-0.5 -3,-0.0 -0.534 70.2-135.9 -69.2 122.1 35.6 77.5 68.9 367 369 A G - 0 0 58 -2,-0.4 -2,-0.1 1,-0.1 -1,-0.1 -0.465 2.6-139.1 -75.6 151.2 38.0 74.7 69.5 368 370 A M - 0 0 78 -2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.654 20.6-142.2 -84.3 -11.1 36.5 71.2 69.5 369 371 A A > + 0 0 49 1,-0.1 4,-1.6 3,-0.1 -38,-0.1 0.761 53.6 139.5 59.3 26.2 38.7 69.9 72.4 370 372 A F H > + 0 0 110 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.822 62.2 58.1 -71.3 -31.1 39.0 66.5 70.8 371 373 A E H > S+ 0 0 159 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.905 106.2 47.6 -71.8 -36.7 42.7 66.0 71.6 372 374 A R H > S+ 0 0 113 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.937 113.8 49.2 -65.4 -42.8 42.1 66.3 75.4 373 375 A L H X S+ 0 0 24 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.918 111.2 49.0 -59.2 -44.9 39.2 63.9 75.1 374 376 A D H X S+ 0 0 47 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.861 108.9 52.2 -68.0 -32.4 41.3 61.4 73.1 375 377 A Q H X S+ 0 0 99 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.898 106.9 53.4 -71.3 -35.1 44.1 61.6 75.7 376 378 A L H X S+ 0 0 9 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.918 109.8 48.9 -58.8 -40.1 41.6 60.8 78.4 377 379 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.912 111.6 48.7 -65.7 -42.2 40.6 57.8 76.3 378 380 A M H X S+ 0 0 47 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.945 110.5 50.5 -59.7 -47.4 44.3 56.8 75.9 379 381 A D H X>S+ 0 0 42 -4,-2.8 5,-3.3 1,-0.2 4,-0.5 0.886 112.8 47.4 -60.1 -41.8 44.9 57.1 79.7 380 382 A H H ><5S+ 0 0 17 -4,-2.2 3,-1.0 -5,-0.2 -1,-0.2 0.938 110.9 49.7 -66.0 -45.7 41.8 54.9 80.4 381 383 A L H 3<5S+ 0 0 15 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.917 116.7 42.8 -56.3 -43.9 42.8 52.2 77.9 382 384 A L H 3<5S- 0 0 112 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.451 110.4-119.0 -84.7 -3.7 46.4 52.1 79.4 383 385 A G T <<5S+ 0 0 54 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.895 75.5 129.2 66.6 38.3 45.2 52.2 83.1 384 386 A A < 0 0 59 -5,-3.3 -4,-0.2 -6,-0.2 -1,-0.1 -0.146 360.0 360.0-115.8 37.1 47.1 55.5 83.5 385 387 A R 0 0 131 -6,-0.3 -5,-0.1 -5,-0.1 -6,-0.0 0.784 360.0 360.0 -90.7 360.0 44.4 57.6 85.1