==== 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(INTRAMOLECULAR OXIDOREDUCTASE)07-MAR-94 1XII . COMPND 2 MOLECULE: D-XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR H.L.CARRELL,J.P.GLUSKER . 385 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19284.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 69.1 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 . 20 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 38.2 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 2 1 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 0 105 0, 0.0 308,-0.2 0, 0.0 309,-0.1 0.000 360.0 360.0 360.0 74.7 39.4 38.8 84.0 2 4 A Q - 0 0 152 307,-0.1 2,-0.2 304,-0.0 43,-0.1 -0.798 360.0-135.5 -98.8 126.0 37.9 35.2 83.9 3 5 A P - 0 0 14 0, 0.0 43,-0.1 0, 0.0 303,-0.0 -0.518 19.6-169.9 -77.7 150.8 35.2 34.6 81.3 4 6 A T > - 0 0 56 -2,-0.2 3,-2.9 1,-0.0 5,-0.4 -0.934 42.1 -99.3-127.5 165.5 32.1 32.7 82.1 5 7 A P G > S+ 0 0 63 0, 0.0 3,-1.7 0, 0.0 42,-0.1 0.787 119.1 70.3 -50.3 -28.1 29.4 31.3 79.8 6 8 A E G 3 S+ 0 0 153 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.742 84.9 68.5 -67.6 -19.4 27.3 34.4 80.6 7 9 A D G < S- 0 0 37 -3,-2.9 -1,-0.3 38,-0.2 275,-0.1 0.587 102.3-132.9 -73.6 -10.3 29.8 36.5 78.6 8 10 A R < + 0 0 64 -3,-1.7 274,-3.5 -4,-0.3 2,-0.5 0.794 41.3 167.8 68.7 32.1 28.5 34.9 75.5 9 11 A F E +a 282 0A 1 -5,-0.4 38,-3.1 36,-0.3 39,-1.4 -0.672 8.2 178.9 -81.7 129.3 32.0 34.0 74.0 10 12 A T E -ab 283 48A 0 272,-2.1 274,-2.6 -2,-0.5 2,-0.3 -0.887 13.3-161.2-130.2 160.1 31.9 31.6 71.0 11 13 A F E -ab 284 49A 0 37,-1.2 39,-1.7 -2,-0.3 2,-0.2 -0.991 22.5-117.7-137.8 143.7 34.4 30.1 68.7 12 14 A G E >> - b 0 50A 0 272,-1.3 3,-1.8 -2,-0.3 4,-0.8 -0.462 23.8-128.0 -74.3 147.2 34.3 28.4 65.2 13 15 A L H 3> S+ 0 0 12 37,-2.6 4,-1.1 1,-0.3 -1,-0.1 0.833 112.0 58.2 -52.9 -33.8 35.4 24.8 65.1 14 16 A W H 34 S+ 0 0 50 2,-0.2 -1,-0.3 36,-0.1 37,-0.1 0.458 97.6 63.3 -76.7 -4.9 37.7 25.9 62.3 15 17 A T H X4 S+ 0 0 0 -3,-1.8 3,-2.0 2,-0.2 -2,-0.1 0.959 115.8 22.8 -88.8 -71.9 39.5 28.5 64.5 16 18 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.750 125.0 60.3 -58.8 -23.7 41.1 26.4 67.2 17 19 A G T 3< S+ 0 0 22 -4,-1.1 2,-0.4 -5,-0.4 15,-0.3 0.425 72.6 125.3 -85.0 3.5 40.9 23.5 64.7 18 20 A W < - 0 0 48 -3,-2.0 -3,-0.1 1,-0.2 -4,-0.0 -0.495 49.0-157.0 -68.2 120.0 43.1 25.3 62.0 19 21 A Q - 0 0 50 -2,-0.4 9,-2.0 9,-0.1 10,-1.8 0.496 39.7-110.4 -76.7 -6.3 45.9 22.9 61.2 20 22 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.570 61.4 152.6 87.9 17.3 48.2 25.7 59.9 21 23 A R + 0 0 139 6,-0.1 -1,-0.3 8,-0.1 5,-0.2 -0.615 19.4 174.5 -76.0 126.6 48.3 25.0 56.2 22 24 A D B > -F 25 0B 62 3,-1.5 3,-1.2 -2,-0.4 5,-0.0 -0.697 51.9 -84.0-123.9 175.6 48.9 28.5 54.5 23 25 A P T 3 S+ 0 0 119 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.758 130.4 34.0 -56.8 -21.7 49.5 29.3 50.8 24 26 A F T 3 S+ 0 0 195 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.277 115.8 47.7-118.4 11.0 53.2 28.5 51.3 25 27 A G B < -F 22 0B 17 -3,-1.2 -3,-1.5 -5,-0.0 3,-0.1 -0.996 68.0-109.2-159.1 153.6 53.3 25.6 53.9 26 28 A D - 0 0 132 -2,-0.3 -4,-0.1 -5,-0.2 -2,-0.1 -0.265 56.0 -75.1 -71.7 165.8 52.1 22.3 55.2 27 29 A A - 0 0 35 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.282 36.2-168.2 -58.1 140.2 50.0 21.7 58.3 28 30 A T S S+ 0 0 66 -9,-2.0 2,-0.3 1,-0.1 -8,-0.2 0.458 70.4 49.8-107.8 -4.9 52.0 22.1 61.6 29 31 A R S S- 0 0 16 -10,-1.8 -1,-0.1 264,-0.1 -8,-0.1 -0.975 84.4-113.5-135.0 148.0 49.3 20.6 63.8 30 32 A R - 0 0 131 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.318 47.7 -86.7 -72.0 160.3 47.2 17.4 63.7 31 33 A A - 0 0 56 1,-0.1 2,-0.4 -2,-0.0 -1,-0.1 -0.359 41.4-135.6 -69.1 145.1 43.5 17.6 63.2 32 34 A L - 0 0 21 -15,-0.3 -1,-0.1 -3,-0.1 -13,-0.0 -0.882 15.3-120.0 -99.9 143.4 41.4 18.0 66.4 33 35 A D >> - 0 0 56 -2,-0.4 4,-1.8 1,-0.1 3,-1.1 -0.654 22.3-128.3 -73.9 130.5 38.2 16.1 67.0 34 36 A P H 3> S+ 0 0 29 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.770 109.9 60.0 -45.9 -34.4 35.2 18.5 67.3 35 37 A V H 3> S+ 0 0 20 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.907 104.5 48.3 -64.2 -41.2 34.4 16.7 70.6 36 38 A E H <> S+ 0 0 66 -3,-1.1 4,-2.7 1,-0.2 5,-0.2 0.898 110.4 50.7 -66.5 -43.8 37.8 17.6 72.0 37 39 A S H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.899 108.7 52.4 -59.5 -43.2 37.5 21.3 71.0 38 40 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.928 112.7 44.9 -55.4 -51.3 34.0 21.5 72.6 39 41 A Q H X S+ 0 0 87 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.920 115.0 46.8 -59.3 -46.9 35.4 20.1 75.9 40 42 A R H X S+ 0 0 62 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.909 113.6 47.4 -68.6 -37.3 38.6 22.3 75.9 41 43 A L H X>S+ 0 0 0 -4,-2.5 5,-2.4 -5,-0.2 4,-0.6 0.890 108.7 54.8 -71.0 -33.9 36.6 25.5 75.1 42 44 A A H ><5S+ 0 0 29 -4,-2.2 3,-1.5 1,-0.3 -1,-0.2 0.930 106.2 53.7 -67.3 -40.1 34.0 24.7 77.8 43 45 A E H 3<5S+ 0 0 144 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.804 105.1 52.8 -60.1 -29.1 37.0 24.5 80.2 44 46 A L H 3<5S- 0 0 36 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.562 125.4 -98.9 -83.8 -7.3 38.3 28.0 79.2 45 47 A G T <<5 + 0 0 7 -3,-1.5 -36,-0.3 -4,-0.6 -38,-0.2 0.591 67.8 153.7 106.5 11.4 34.8 29.6 79.9 46 48 A A < - 0 0 3 -5,-2.4 -1,-0.2 1,-0.1 -36,-0.2 -0.435 39.2-145.4 -74.0 165.6 33.4 29.8 76.4 47 49 A H - 0 0 35 -38,-3.1 36,-1.9 1,-0.2 2,-0.3 0.710 67.0 -31.9 -96.2 -28.2 29.6 29.8 75.9 48 50 A G E -bc 10 83A 0 -39,-1.4 -37,-1.2 34,-0.3 2,-0.3 -0.982 51.4-114.7-176.6 179.1 29.4 27.9 72.6 49 51 A V E -b 11 0A 0 34,-2.2 37,-0.5 -2,-0.3 2,-0.3 -0.873 15.4-150.5-132.4 167.6 30.8 26.9 69.3 50 52 A T E -b 12 0A 0 -39,-1.7 -37,-2.6 -2,-0.3 2,-0.3 -0.831 15.4-166.2-134.4 167.5 29.8 27.4 65.6 51 53 A F E -g 87 0C 0 35,-0.6 37,-2.3 -2,-0.3 2,-0.4 -0.999 25.0-131.8-154.4 147.7 30.5 25.2 62.5 52 54 A H E >> -g 88 0C 16 -2,-0.3 3,-2.0 35,-0.2 4,-1.3 -0.813 44.3-111.0 -87.8 150.4 30.5 25.0 58.8 53 55 A D H >> S+ 0 0 15 35,-1.5 4,-2.8 -2,-0.4 3,-0.9 0.901 119.1 51.1 -39.0 -51.2 28.8 21.8 57.6 54 56 A D H 34 S+ 0 0 39 1,-0.3 -1,-0.3 2,-0.2 5,-0.3 0.575 100.7 61.2 -78.0 -12.3 32.1 20.3 56.5 55 57 A D H <4 S+ 0 0 49 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.795 116.8 32.3 -73.5 -33.5 33.8 21.0 59.8 56 58 A L H << S+ 0 0 4 -4,-1.3 -2,-0.2 -3,-0.9 -3,-0.1 0.869 128.8 31.7 -93.0 -42.7 31.4 18.7 61.5 57 59 A I S < S- 0 0 12 -4,-2.8 -1,-0.3 -5,-0.2 3,-0.1 -0.977 90.9-120.0-122.3 113.7 30.6 16.1 58.9 58 60 A P > - 0 0 63 0, 0.0 3,-2.0 0, 0.0 -3,-0.1 -0.224 43.4 -89.3 -54.5 135.5 33.4 15.3 56.4 59 61 A F T 3 S+ 0 0 99 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.188 113.1 20.0 -46.8 131.1 32.5 16.1 52.8 60 62 A G T 3 S+ 0 0 71 1,-0.2 -1,-0.3 -3,-0.1 0, 0.0 0.380 84.4 156.7 82.4 2.4 30.9 13.1 51.1 61 63 A S < - 0 0 19 -3,-2.0 -1,-0.2 1,-0.1 2,-0.1 -0.236 42.5-118.2 -52.3 139.3 29.9 11.3 54.3 62 64 A S > - 0 0 52 1,-0.1 4,-3.0 4,-0.0 5,-0.2 -0.369 31.7 -98.6 -73.7 164.6 27.0 8.8 53.9 63 65 A D H > S+ 0 0 107 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.805 124.9 51.8 -52.6 -29.8 23.8 9.3 55.9 64 66 A S H > S+ 0 0 78 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.914 110.4 45.1 -81.0 -42.0 24.9 6.8 58.5 65 67 A E H > S+ 0 0 81 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.928 111.7 56.2 -65.1 -40.6 28.3 8.5 59.0 66 68 A R H X S+ 0 0 47 -4,-3.0 4,-2.5 1,-0.2 3,-0.3 0.940 106.9 47.7 -50.3 -54.6 26.4 11.9 59.1 67 69 A E H X S+ 0 0 142 -4,-2.1 4,-2.7 1,-0.3 -1,-0.2 0.863 111.4 51.9 -66.9 -33.7 24.1 10.7 61.9 68 70 A E H X S+ 0 0 111 -4,-1.7 4,-2.3 2,-0.2 -1,-0.3 0.891 108.5 48.8 -64.5 -43.0 27.1 9.4 63.9 69 71 A H H X S+ 0 0 55 -4,-2.1 4,-1.7 -3,-0.3 -2,-0.2 0.900 114.1 48.4 -63.9 -41.8 29.1 12.6 63.7 70 72 A V H X S+ 0 0 13 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.931 109.7 50.7 -66.9 -48.2 26.0 14.5 64.8 71 73 A K H X S+ 0 0 132 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.931 111.3 48.3 -56.7 -46.8 25.3 12.2 67.7 72 74 A R H X S+ 0 0 103 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.913 113.2 47.6 -57.5 -41.2 28.8 12.4 69.1 73 75 A F H X S+ 0 0 1 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.956 110.2 51.4 -65.5 -51.3 28.8 16.2 68.8 74 76 A R H X S+ 0 0 92 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.850 107.6 54.7 -54.1 -42.8 25.4 16.5 70.5 75 77 A Q H X S+ 0 0 103 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.919 107.4 49.0 -57.4 -46.6 26.7 14.3 73.4 76 78 A A H X S+ 0 0 2 -4,-1.9 4,-1.4 2,-0.2 6,-0.3 0.893 111.3 49.5 -64.7 -35.0 29.7 16.7 73.9 77 79 A L H X>S+ 0 0 11 -4,-2.3 4,-2.2 1,-0.2 5,-0.7 0.908 112.5 48.3 -68.2 -38.5 27.3 19.7 74.0 78 80 A D H <5S+ 0 0 103 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.850 111.4 50.6 -63.4 -39.4 25.1 17.8 76.5 79 81 A D H <5S+ 0 0 105 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.735 122.7 29.5 -71.2 -28.2 28.1 17.0 78.6 80 82 A T H <5S- 0 0 46 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.624 96.5-122.5-110.4 -14.0 29.4 20.5 78.7 81 83 A G T <5 + 0 0 43 -4,-2.2 -3,-0.2 1,-0.2 2,-0.1 0.618 58.4 152.8 75.6 13.5 26.4 22.8 78.5 82 84 A M < - 0 0 7 -5,-0.7 -34,-0.3 -6,-0.3 -1,-0.2 -0.531 30.4-150.1 -77.7 147.4 27.9 24.5 75.3 83 85 A K B -c 48 0A 115 -36,-1.9 -34,-2.2 -2,-0.1 45,-0.1 -0.655 11.6-136.8-109.0 172.4 25.4 25.9 72.8 84 86 A V + 0 0 5 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.860 28.9 166.7-127.2 93.0 25.5 26.4 69.0 85 87 A P + 0 0 7 0, 0.0 45,-1.9 0, 0.0 46,-1.5 0.639 63.6 27.7 -86.6 -15.6 24.2 29.9 68.3 86 88 A M E + h 0 131C 2 -37,-0.5 -35,-0.6 43,-0.2 2,-0.3 -0.985 57.4 178.7-147.0 145.5 25.4 30.1 64.6 87 89 A A E -gh 51 132C 0 44,-1.6 46,-2.6 -2,-0.3 2,-0.3 -0.940 5.5-178.1-141.7 165.4 26.1 27.8 61.8 88 90 A T E -gh 52 133C 5 -37,-2.3 -35,-1.5 -2,-0.3 2,-0.4 -0.914 25.1-107.0-152.6 175.2 27.2 28.3 58.1 89 91 A T - 0 0 11 44,-0.6 2,-1.0 -2,-0.3 46,-0.3 -0.905 21.7-126.2-110.6 143.7 28.0 26.4 55.0 90 92 A N + 0 0 11 -2,-0.4 4,-0.2 1,-0.1 -38,-0.0 -0.843 43.7 154.1 -83.3 101.5 31.4 25.7 53.4 91 93 A L + 0 0 16 -2,-1.0 47,-0.3 44,-0.3 -1,-0.1 -0.295 66.1 55.9-113.8 40.9 30.9 27.0 49.8 92 94 A F S S+ 0 0 38 45,-0.1 8,-0.1 46,-0.1 -2,-0.1 0.629 88.9 59.9-141.4 -30.4 34.6 27.6 49.2 93 95 A T S S+ 0 0 95 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.917 82.0 79.7 -77.8 -51.8 36.9 24.6 49.8 94 96 A H S > S- 0 0 68 -4,-0.2 3,-2.3 1,-0.1 4,-0.0 -0.373 85.2-121.8 -61.9 138.7 35.8 22.0 47.3 95 97 A P G > S+ 0 0 91 0, 0.0 3,-2.1 0, 0.0 4,-0.2 0.765 107.8 72.8 -50.8 -26.8 37.2 22.5 43.8 96 98 A V G 3 S+ 0 0 52 1,-0.3 3,-0.4 2,-0.1 -2,-0.0 0.796 94.8 55.8 -60.9 -26.8 33.5 22.6 42.4 97 99 A F G X + 0 0 0 -3,-2.3 3,-2.0 1,-0.2 -1,-0.3 0.226 69.3 116.6 -87.9 12.8 33.3 26.1 44.1 98 100 A K T < S+ 0 0 149 -3,-2.1 -1,-0.2 1,-0.3 -2,-0.1 0.755 86.0 34.1 -61.0 -26.2 36.3 27.6 42.3 99 101 A D T 3 S- 0 0 35 1,-0.4 41,-0.4 -3,-0.4 -1,-0.3 0.248 129.9 -78.1-107.5 11.5 34.1 30.2 40.6 100 102 A G < - 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0 0 27 -4,-1.0 4,-2.4 -3,-0.8 3,-0.8 -0.575 63.3-149.2 -80.3 125.2 34.5 59.1 84.7 322 324 A P H 3> S+ 0 0 94 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.781 100.0 57.2 -61.0 -30.9 33.0 62.5 85.5 323 325 A E H 3> S+ 0 0 68 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.872 107.9 46.9 -72.5 -33.1 36.0 64.2 84.0 324 326 A V H <> S+ 0 0 0 -3,-0.8 4,-2.6 2,-0.2 5,-0.2 0.883 109.5 53.4 -70.1 -43.9 35.3 62.4 80.8 325 327 A Q H X S+ 0 0 79 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.922 110.4 48.4 -58.2 -38.1 31.6 63.3 80.9 326 328 A E H X S+ 0 0 118 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.891 110.2 50.7 -65.4 -42.3 32.7 67.0 81.3 327 329 A A H X S+ 0 0 3 -4,-1.6 4,-1.5 1,-0.2 -2,-0.2 0.861 106.6 55.2 -64.7 -38.4 35.1 66.6 78.3 328 330 A L H <>S+ 0 0 31 -4,-2.6 5,-2.6 2,-0.2 6,-0.5 0.888 110.3 45.9 -61.6 -40.2 32.3 65.2 76.2 329 331 A R H ><5S+ 0 0 157 -4,-1.8 3,-1.4 1,-0.2 -2,-0.2 0.899 108.9 55.5 -68.4 -34.5 30.2 68.2 76.9 330 332 A A H 3<5S+ 0 0 49 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.833 110.2 45.5 -63.9 -28.6 33.2 70.5 76.2 331 333 A S T 3<5S- 0 0 3 -4,-1.5 -1,-0.3 -3,-0.1 -2,-0.2 0.301 116.9-117.0 -98.9 6.0 33.5 68.8 72.7 332 334 A R T <>5 + 0 0 56 -3,-1.4 4,-1.7 -4,-0.2 3,-0.3 0.732 65.0 145.8 65.5 27.6 29.6 69.2 72.2 333 335 A L H >4 S+ 0 0 112 -3,-0.3 3,-1.4 1,-0.2 -2,-0.2 0.823 101.0 61.4 -70.5 -27.5 24.8 68.9 70.9 336 338 A L H 3< S+ 0 0 145 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.851 102.4 54.4 -64.9 -29.1 25.4 66.2 68.2 337 339 A A T 3< S+ 0 0 88 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.515 92.6 86.2 -83.0 -5.2 22.5 64.2 69.8 338 340 A R S < S- 0 0 132 -3,-1.4 0, 0.0 -4,-0.2 0, 0.0 -0.790 91.9 -98.0 -97.9 148.4 20.0 67.0 69.5 339 341 A P - 0 0 100 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.233 22.5-141.1 -59.0 141.2 17.9 67.6 66.3 340 342 A T S S+ 0 0 144 1,-0.2 3,-0.1 -4,-0.1 -2,-0.0 0.831 94.2 9.1 -70.9 -34.3 19.4 70.2 64.0 341 343 A A > + 0 0 33 1,-0.1 3,-2.1 2,-0.0 -1,-0.2 -0.381 64.1 149.7-150.2 63.1 15.9 71.5 63.1 342 344 A A T 3 S+ 0 0 89 -3,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.752 76.2 71.6 -67.4 -22.0 13.1 70.0 65.2 343 345 A D T 3 S- 0 0 95 1,-0.2 4,-0.4 -4,-0.1 -1,-0.3 0.513 109.6-122.5 -63.6 -19.1 11.4 73.4 64.5 344 346 A G <> - 0 0 30 -3,-2.1 4,-2.5 1,-0.1 -1,-0.2 0.023 26.3 -66.5 92.4 167.0 11.0 72.3 60.9 345 347 A L H > S+ 0 0 123 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.882 125.8 51.4 -58.2 -51.0 12.0 73.6 57.5 346 348 A Q H > S+ 0 0 117 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.911 111.4 48.3 -58.4 -46.4 9.9 76.8 57.4 347 349 A A H > S+ 0 0 35 -4,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.924 111.1 50.8 -58.8 -43.8 11.2 77.9 60.8 348 350 A L H < S+ 0 0 72 -4,-2.5 3,-0.5 1,-0.2 -2,-0.2 0.910 110.0 50.5 -56.9 -45.6 14.8 77.2 59.7 349 351 A L H < S+ 0 0 103 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.837 113.4 45.1 -62.8 -30.5 14.2 79.2 56.6 350 352 A D H < S+ 0 0 111 -4,-1.8 2,-1.0 -5,-0.2 -1,-0.2 0.590 87.7 105.7 -89.7 -8.9 12.9 82.2 58.6 351 353 A D >< - 0 0 58 -4,-1.1 3,-1.4 -3,-0.5 5,-0.2 -0.602 47.2-173.2 -79.7 104.4 15.6 82.0 61.2 352 354 A R G > >S+ 0 0 127 -2,-1.0 5,-4.2 1,-0.3 3,-1.1 0.669 82.7 66.0 -67.1 -19.2 18.1 84.9 60.6 353 355 A S G 3 5S+ 0 0 73 1,-0.3 -1,-0.3 3,-0.2 6,-0.1 0.603 95.8 58.1 -78.2 -15.2 20.4 83.5 63.3 354 356 A A G < 5S- 0 0 42 -3,-1.4 -1,-0.3 -6,-0.2 -2,-0.2 0.477 133.2 -17.2 -86.1 -11.4 21.0 80.5 61.1 355 357 A F T X 5S+ 0 0 178 -3,-1.1 3,-1.5 -4,-0.2 -3,-0.1 0.199 127.2 49.4-151.8 -76.6 22.3 82.6 58.2 356 358 A E T 3 5S+ 0 0 105 1,-0.3 -3,-0.2 -5,-0.2 -4,-0.1 0.896 130.0 24.0 -56.3 -38.2 21.9 86.3 57.7 357 359 A E T 3 + 0 0 98 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 -0.810 24.6 178.7 -93.8 95.6 28.6 84.9 63.1 360 362 A V H > S+ 0 0 87 -2,-1.0 4,-2.8 1,-0.2 -1,-0.2 0.800 76.1 55.7 -67.7 -41.8 30.8 82.5 61.3 361 363 A D H > S+ 0 0 122 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.825 108.3 47.7 -62.1 -38.1 34.1 83.8 62.6 362 364 A A H 4 S+ 0 0 47 2,-0.2 4,-0.4 1,-0.2 -2,-0.2 0.904 114.9 45.6 -69.6 -42.0 33.0 83.3 66.2 363 365 A A H >< S+ 0 0 21 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.918 111.7 52.5 -63.7 -43.6 31.8 79.8 65.5 364 366 A A H 3< S+ 0 0 83 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.803 103.6 58.4 -58.8 -31.1 35.0 79.0 63.5 365 367 A A T 3< S+ 0 0 85 -4,-1.4 2,-0.6 -5,-0.1 -1,-0.3 0.616 80.2 104.3 -82.2 -11.0 37.2 80.2 66.5 366 368 A R S < S- 0 0 148 -3,-1.5 2,-0.1 -4,-0.4 -3,-0.0 -0.609 70.1-135.8 -75.7 120.5 35.7 77.7 68.9 367 369 A G - 0 0 60 -2,-0.6 -1,-0.1 1,-0.1 -2,-0.1 -0.324 2.3-141.0 -67.4 148.4 38.1 74.8 69.5 368 370 A M - 0 0 76 -2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.670 22.3-143.3 -82.1 -18.6 36.5 71.2 69.5 369 371 A A > + 0 0 50 1,-0.1 4,-1.7 3,-0.1 5,-0.1 0.767 52.1 141.0 56.7 31.5 38.8 70.1 72.5 370 372 A F H > + 0 0 108 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.809 60.8 57.4 -71.4 -31.7 39.1 66.6 70.9 371 373 A E H > S+ 0 0 154 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.900 106.7 48.7 -72.9 -36.1 42.8 66.0 71.7 372 374 A R H > S+ 0 0 115 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.930 113.7 47.5 -65.1 -45.7 42.1 66.5 75.4 373 375 A L H X S+ 0 0 22 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.931 111.6 51.0 -56.2 -43.7 39.2 64.0 75.1 374 376 A D H X S+ 0 0 45 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.862 107.7 51.8 -70.5 -29.7 41.3 61.6 73.1 375 377 A Q H X S+ 0 0 99 -4,-2.3 4,-3.2 2,-0.2 -1,-0.2 0.868 106.8 53.9 -71.7 -33.7 44.2 61.6 75.7 376 378 A L H X S+ 0 0 7 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.901 109.2 49.0 -57.6 -42.3 41.6 60.9 78.5 377 379 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.898 112.1 48.7 -63.0 -40.8 40.6 57.9 76.4 378 380 A M H X S+ 0 0 48 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.948 110.5 49.7 -59.9 -48.5 44.3 56.9 76.1 379 381 A D H X>S+ 0 0 35 -4,-3.2 5,-3.2 1,-0.2 4,-0.7 0.890 112.4 49.0 -59.5 -42.7 44.9 57.2 79.8 380 382 A H H ><5S+ 0 0 10 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.937 110.2 49.1 -61.8 -47.9 41.9 55.1 80.5 381 383 A L H 3<5S+ 0 0 15 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.874 115.8 44.0 -56.2 -43.5 42.9 52.3 78.0 382 384 A L H 3<5S- 0 0 113 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.428 110.3-119.4 -82.2 -6.6 46.5 52.2 79.5 383 385 A G T <<5S+ 0 0 43 -3,-1.1 -3,-0.2 -4,-0.7 -4,-0.1 0.845 76.1 131.4 71.3 37.1 45.3 52.3 83.1 384 386 A A < 0 0 67 -5,-3.2 -4,-0.2 1,-0.4 -5,-0.1 -0.256 360.0 360.0-115.4 35.0 47.2 55.6 83.6 385 387 A R 0 0 113 -6,-0.3 -1,-0.4 -5,-0.2 -2,-0.3 -0.549 360.0 360.0 176.9 360.0 43.9 56.5 85.1