==== 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 1XID . COMPND 2 MOLECULE: D-XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR H.L.CARRELL,J.P.GLUSKER . 387 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 8.8 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 . 40 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 38.0 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 . 2 1 4 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 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 0 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 1 A M 0 0 199 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 83.5 42.8 42.1 89.0 2 2 A N - 0 0 128 2,-0.0 2,-0.3 310,-0.0 0, 0.0 -0.749 360.0-147.9-126.2 169.2 41.8 39.2 86.8 3 3 A Y + 0 0 27 -2,-0.2 308,-0.1 2,-0.0 309,-0.1 -0.771 23.3 174.5-143.0 66.4 39.5 38.8 84.0 4 4 A Q - 0 0 145 -2,-0.3 2,-0.1 307,-0.1 43,-0.1 -0.775 23.0-136.4 -94.9 122.2 37.9 35.3 84.0 5 5 A P - 0 0 15 0, 0.0 43,-0.1 0, 0.0 303,-0.0 -0.528 18.0-169.5 -74.8 150.3 35.2 34.6 81.4 6 6 A T > - 0 0 57 -2,-0.1 3,-3.2 1,-0.0 5,-0.4 -0.935 41.8-102.4-125.9 161.5 32.0 32.8 82.2 7 7 A P G > S+ 0 0 60 0, 0.0 3,-1.7 0, 0.0 42,-0.1 0.772 118.4 71.3 -50.9 -25.1 29.4 31.4 79.8 8 8 A E G 3 S+ 0 0 153 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.722 84.2 68.6 -66.4 -19.3 27.3 34.6 80.7 9 9 A D G < S- 0 0 37 -3,-3.2 -1,-0.3 38,-0.2 275,-0.1 0.561 103.4-132.3 -74.1 -5.8 29.9 36.6 78.6 10 10 A R < + 0 0 65 -3,-1.7 274,-3.2 -4,-0.3 2,-0.4 0.781 41.4 169.3 63.9 33.6 28.5 35.0 75.5 11 11 A F E +a 284 0A 1 -5,-0.4 38,-3.1 36,-0.3 39,-1.4 -0.619 7.3 179.0 -79.5 127.2 31.9 34.1 74.0 12 12 A T E -ab 285 50A 0 272,-2.2 274,-2.6 -2,-0.4 2,-0.3 -0.883 12.7-163.8-128.6 159.7 31.8 31.7 71.0 13 13 A F E -ab 286 51A 0 37,-1.2 39,-1.7 -2,-0.3 2,-0.2 -0.995 22.5-118.5-139.6 144.0 34.4 30.1 68.7 14 14 A G E >> - b 0 52A 0 272,-1.3 3,-1.7 -2,-0.3 4,-0.8 -0.563 23.5-127.2 -78.1 148.0 34.2 28.4 65.3 15 15 A L H 3> S+ 0 0 13 37,-2.6 4,-1.1 1,-0.3 -1,-0.1 0.796 111.8 58.3 -51.3 -36.0 35.3 24.8 65.2 16 16 A W H 34 S+ 0 0 40 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.439 97.2 63.7 -75.9 -6.6 37.6 25.9 62.4 17 17 A T H X4 S+ 0 0 0 -3,-1.7 3,-2.0 2,-0.2 -2,-0.2 0.967 115.5 23.1 -86.3 -74.5 39.4 28.5 64.5 18 18 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.716 124.6 61.2 -61.8 -22.5 41.1 26.4 67.3 19 19 A G T 3< S+ 0 0 22 -4,-1.1 2,-0.4 -5,-0.3 15,-0.3 0.350 72.5 125.5 -80.2 -0.9 40.9 23.6 64.7 20 20 A W < - 0 0 56 -3,-2.0 -3,-0.1 1,-0.1 -4,-0.0 -0.495 49.2-156.9 -67.9 121.1 43.1 25.4 62.1 21 21 A Q - 0 0 51 -2,-0.4 9,-2.0 9,-0.1 10,-1.8 0.502 39.1-110.3 -75.3 -9.2 45.9 23.0 61.1 22 22 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.564 61.5 152.2 88.9 15.1 48.2 25.8 59.9 23 23 A R + 0 0 136 6,-0.1 -1,-0.3 8,-0.1 5,-0.2 -0.626 19.0 173.0 -69.5 125.1 48.2 25.1 56.2 24 24 A D B > -J 27 0B 62 3,-1.5 3,-1.4 -2,-0.4 5,-0.0 -0.699 52.2 -84.7-125.6 177.2 48.9 28.5 54.5 25 25 A P T 3 S+ 0 0 118 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.732 129.6 34.2 -58.0 -21.5 49.5 29.3 50.7 26 26 A F T 3 S+ 0 0 194 2,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.257 116.0 44.3-117.9 13.2 53.2 28.5 51.3 27 27 A G B < -J 24 0B 20 -3,-1.4 -3,-1.5 -5,-0.0 3,-0.1 -0.998 69.0-108.4-161.3 155.6 53.3 25.7 53.9 28 28 A D - 0 0 133 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.1 -0.315 56.4 -72.2 -79.2 167.3 52.0 22.4 55.2 29 29 A A - 0 0 35 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.236 36.3-167.8 -56.7 139.8 49.9 21.8 58.3 30 30 A T S S+ 0 0 65 -9,-2.0 2,-0.3 1,-0.1 -8,-0.2 0.482 70.5 49.9-106.1 -6.6 52.0 22.2 61.6 31 31 A R S S- 0 0 16 -10,-1.8 -1,-0.1 264,-0.1 -8,-0.1 -0.975 83.5-113.2-134.3 148.7 49.3 20.7 63.8 32 32 A R - 0 0 131 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.314 47.8 -86.5 -70.5 156.9 47.2 17.5 63.7 33 33 A A - 0 0 56 -2,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.322 41.4-134.7 -63.1 140.3 43.4 17.7 63.2 34 34 A L - 0 0 21 -15,-0.3 -1,-0.0 -19,-0.1 -15,-0.0 -0.907 14.7-120.5 -95.7 138.4 41.3 18.2 66.3 35 35 A D >> - 0 0 53 -2,-0.4 4,-1.7 1,-0.1 3,-1.1 -0.677 21.9-129.3 -66.6 126.5 38.2 16.1 67.1 36 36 A P H 3> S+ 0 0 30 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.760 109.5 56.3 -41.0 -37.5 35.2 18.5 67.4 37 37 A V H 3> S+ 0 0 22 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.890 105.8 50.6 -75.5 -29.4 34.3 16.9 70.7 38 38 A E H <> S+ 0 0 66 -3,-1.1 4,-2.7 2,-0.2 5,-0.2 0.876 110.7 49.3 -63.7 -44.2 37.8 17.6 72.1 39 39 A S H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.885 109.2 52.2 -62.2 -43.5 37.4 21.3 71.0 40 40 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.936 112.7 45.4 -56.5 -48.6 34.0 21.5 72.6 41 41 A Q H X S+ 0 0 84 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.906 114.9 46.4 -61.6 -46.6 35.4 20.1 75.9 42 42 A R H X S+ 0 0 67 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.893 112.9 48.8 -69.8 -36.8 38.5 22.4 75.9 43 43 A L H >X>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.2 4,-0.6 0.916 108.4 54.5 -70.5 -37.6 36.6 25.6 75.0 44 44 A A H ><5S+ 0 0 29 -4,-2.4 3,-1.2 1,-0.3 -1,-0.2 0.909 106.5 52.7 -61.3 -41.9 34.0 24.8 77.8 45 45 A E H 3<5S+ 0 0 141 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.780 105.3 54.1 -64.5 -25.8 36.9 24.6 80.3 46 46 A L H <<5S- 0 0 36 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.544 125.4 -99.1 -83.1 -9.1 38.2 28.0 79.2 47 47 A G T <<5 + 0 0 8 -3,-1.2 -36,-0.3 -4,-0.6 -38,-0.2 0.577 68.0 153.6 107.7 9.0 34.8 29.6 79.9 48 48 A A < - 0 0 2 -5,-2.2 -1,-0.2 1,-0.1 -36,-0.2 -0.379 38.6-147.1 -69.7 160.5 33.3 29.8 76.4 49 49 A H - 0 0 34 -38,-3.1 36,-1.8 1,-0.3 2,-0.3 0.756 66.9 -28.9 -98.3 -26.0 29.5 29.8 76.0 50 50 A G E -bc 12 85A 0 -39,-1.4 -37,-1.2 34,-0.3 2,-0.3 -0.971 51.6-116.9-174.2-177.8 29.3 27.9 72.7 51 51 A V E -b 13 0A 0 34,-2.1 37,-0.5 -2,-0.3 2,-0.3 -0.840 15.2-151.3-131.3 168.6 30.7 26.9 69.3 52 52 A T E -bc 14 88A 0 -39,-1.7 -37,-2.6 -2,-0.3 2,-0.3 -0.866 15.7-166.3-133.1 168.5 29.8 27.4 65.6 53 53 A F E - c 0 89A 0 35,-0.6 37,-2.2 -2,-0.3 2,-0.3 -0.998 24.8-129.9-154.1 151.9 30.5 25.3 62.6 54 54 A H E >> - c 0 90A 14 -2,-0.3 3,-1.9 35,-0.2 4,-1.1 -0.802 43.5-111.4 -83.7 149.6 30.5 24.9 58.9 55 55 A D H >> S+ 0 0 13 35,-1.4 4,-2.5 -2,-0.3 3,-1.0 0.884 119.3 49.4 -40.7 -52.3 28.7 21.8 57.6 56 56 A D H 34 S+ 0 0 40 1,-0.3 -1,-0.3 2,-0.2 5,-0.3 0.558 101.4 62.9 -78.5 -10.5 32.1 20.3 56.5 57 57 A D H <4 S+ 0 0 49 -3,-1.9 -1,-0.3 3,-0.1 -2,-0.2 0.788 116.0 30.3 -72.0 -32.6 33.7 21.0 59.8 58 58 A L H << S+ 0 0 5 -4,-1.1 -2,-0.2 -3,-1.0 -3,-0.1 0.866 129.1 33.9 -95.4 -42.4 31.3 18.7 61.6 59 59 A I S < S- 0 0 12 -4,-2.5 -1,-0.3 -5,-0.2 3,-0.1 -0.982 90.9-116.5-121.5 113.4 30.5 16.1 58.9 60 60 A P > - 0 0 66 0, 0.0 3,-2.3 0, 0.0 -3,-0.1 -0.228 42.0 -93.9 -51.3 132.4 33.3 15.2 56.4 61 61 A F T 3 S+ 0 0 96 1,-0.3 -5,-0.0 -5,-0.3 -6,-0.0 -0.204 113.3 20.8 -48.9 130.6 32.5 16.1 52.9 62 62 A G T 3 S+ 0 0 71 1,-0.2 -1,-0.3 -3,-0.1 0, 0.0 0.337 86.1 158.7 84.2 -2.8 30.9 13.1 51.1 63 63 A S < - 0 0 19 -3,-2.3 -1,-0.2 1,-0.1 2,-0.1 -0.158 42.0-117.2 -43.0 135.2 29.8 11.4 54.3 64 64 A S > - 0 0 52 1,-0.1 4,-3.2 4,-0.0 5,-0.2 -0.383 29.7-105.2 -68.6 161.0 27.1 8.8 54.1 65 65 A D H > S+ 0 0 108 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.799 123.9 55.3 -61.1 -25.9 23.8 9.5 55.9 66 66 A S H > S+ 0 0 76 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.924 111.3 41.1 -71.8 -47.0 25.0 6.8 58.4 67 67 A E H > S+ 0 0 85 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.887 112.6 57.5 -64.1 -42.2 28.3 8.6 59.1 68 68 A R H X S+ 0 0 47 -4,-3.2 4,-2.2 1,-0.2 3,-0.3 0.940 106.4 47.2 -54.9 -52.0 26.5 11.9 59.2 69 69 A E H X S+ 0 0 143 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.804 111.6 52.6 -68.4 -29.1 24.1 10.8 61.9 70 70 A E H X S+ 0 0 105 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.838 108.1 48.7 -62.1 -48.4 27.1 9.4 63.9 71 71 A H H X S+ 0 0 54 -4,-2.1 4,-1.8 -3,-0.3 -2,-0.2 0.901 113.5 48.0 -60.8 -45.0 29.1 12.7 63.7 72 72 A V H X S+ 0 0 12 -4,-2.2 4,-2.9 -5,-0.2 -2,-0.2 0.938 110.0 51.5 -68.6 -48.2 26.0 14.6 64.9 73 73 A K H X S+ 0 0 128 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.913 111.0 47.1 -58.1 -43.6 25.3 12.2 67.8 74 74 A R H X S+ 0 0 101 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.917 113.5 50.0 -60.0 -39.5 28.8 12.4 69.1 75 75 A F H X S+ 0 0 1 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.959 109.6 49.6 -63.6 -53.3 28.7 16.2 68.8 76 76 A R H X S+ 0 0 90 -4,-2.9 4,-2.4 1,-0.3 -1,-0.2 0.874 107.2 55.2 -53.0 -43.4 25.4 16.5 70.6 77 77 A Q H X S+ 0 0 101 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.3 0.912 107.0 50.5 -58.1 -43.7 26.7 14.3 73.4 78 78 A A H X S+ 0 0 2 -4,-1.9 4,-1.2 1,-0.2 6,-0.3 0.875 110.9 48.7 -64.1 -37.1 29.6 16.7 73.9 79 79 A L H X>S+ 0 0 11 -4,-2.0 4,-2.1 2,-0.2 5,-0.7 0.909 112.4 48.5 -64.5 -42.7 27.3 19.7 74.0 80 80 A D H <5S+ 0 0 108 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.870 111.5 50.6 -61.2 -35.8 25.0 17.9 76.6 81 81 A D H <5S+ 0 0 105 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.799 122.6 30.0 -74.8 -24.6 28.1 17.0 78.7 82 82 A T H <5S- 0 0 45 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.634 97.0-122.5-111.6 -16.1 29.4 20.6 78.7 83 83 A G T <5 + 0 0 46 -4,-2.1 -3,-0.2 1,-0.3 2,-0.2 0.606 58.7 154.8 73.4 14.4 26.3 22.9 78.5 84 84 A M < - 0 0 7 -5,-0.7 -1,-0.3 -6,-0.3 -34,-0.3 -0.517 29.9-147.7 -73.0 143.7 27.9 24.5 75.3 85 85 A K E -c 50 0A 115 -36,-1.8 -34,-2.1 -2,-0.2 45,-0.1 -0.664 11.7-138.3-104.4 169.3 25.5 26.0 72.9 86 86 A V E + 0 0 6 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.859 29.3 165.1-125.0 90.6 25.5 26.4 69.1 87 87 A P E + 0 0 6 0, 0.0 45,-1.8 0, 0.0 46,-1.5 0.683 63.4 26.4 -83.3 -18.4 24.2 29.9 68.3 88 88 A M E -cd 52 133A 2 -37,-0.5 -35,-0.6 43,-0.2 2,-0.3 -0.986 57.4-178.3-147.3 146.2 25.3 30.1 64.7 89 89 A A E -cd 53 134A 0 44,-1.5 46,-2.4 -2,-0.3 2,-0.3 -0.911 6.3-178.4-139.6 163.9 26.0 27.8 61.8 90 90 A T E -cd 54 135A 6 -37,-2.2 -35,-1.4 -2,-0.3 2,-0.4 -0.903 24.7-107.3-152.1 175.1 27.2 28.3 58.2 91 91 A T - 0 0 13 44,-0.6 2,-1.1 -2,-0.3 46,-0.3 -0.886 21.1-127.8-111.4 137.7 28.0 26.4 55.0 92 92 A N + 0 0 11 -2,-0.4 4,-0.2 1,-0.1 -38,-0.0 -0.798 44.1 152.8 -78.5 100.9 31.4 25.7 53.4 93 93 A L + 0 0 18 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.167 65.9 56.0-113.4 35.8 30.9 27.0 49.8 94 94 A F S S+ 0 0 38 45,-0.1 8,-0.1 46,-0.1 -2,-0.1 0.651 89.1 59.8-135.7 -30.0 34.6 27.7 49.4 95 95 A T S S+ 0 0 92 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.908 82.0 80.2 -76.8 -53.2 36.9 24.7 49.9 96 96 A H S > S- 0 0 68 -4,-0.2 3,-2.4 1,-0.1 4,-0.0 -0.377 84.0-122.9 -58.4 138.7 35.8 22.0 47.3 97 97 A P G > S+ 0 0 91 0, 0.0 3,-2.0 0, 0.0 4,-0.1 0.751 107.8 72.2 -50.8 -31.0 37.2 22.6 43.8 98 98 A V G 3 S+ 0 0 51 1,-0.3 3,-0.4 2,-0.1 13,-0.0 0.784 95.0 55.2 -56.9 -26.5 33.5 22.7 42.4 99 99 A F G X S+ 0 0 1 -3,-2.4 3,-2.0 1,-0.2 -1,-0.3 0.225 70.0 116.9 -91.2 17.8 33.3 26.1 44.2 100 100 A K T < S+ 0 0 151 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.734 86.3 34.2 -62.2 -27.4 36.4 27.6 42.4 101 101 A D T 3 S- 0 0 36 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.203 130.3 -81.2-107.2 12.3 34.1 30.3 40.6 102 102 A G < - 0 0 0 -3,-2.0 -1,-0.5 39,-0.1 39,-0.1 -0.503 28.2-113.0 121.2 178.0 31.7 30.7 43.5 103 103 A G S > S+ 0 0 0 -2,-0.2 3,-0.9 -3,-0.1 12,-0.3 0.684 107.5 20.7-110.7 -76.4 28.6 29.0 45.0 104 104 A F T 3 S+ 0 0 12 1,-0.2 57,-0.2 11,-0.1 -2,-0.1 0.701 137.6 35.8 -72.9 -20.9 25.6 31.2 44.5 105 105 A T T 3 S+ 0 0 3 -4,-0.1 -1,-0.2 53,-0.0 37,-0.1 0.048 80.3 138.9-121.0 22.9 27.2 33.3 41.7 106 106 A A < - 0 0 3 -3,-0.9 6,-0.2 2,-0.1 -4,-0.1 -0.378 59.6-127.8 -55.2 141.2 29.2 30.6 39.9 107 107 A N S S+ 0 0 94 -6,-0.1 2,-0.5 41,-0.1 -1,-0.1 0.870 93.1 81.0 -64.6 -34.9 28.9 31.0 36.1 108 108 A D S > S- 0 0 98 1,-0.2 4,-1.6 2,-0.0 3,-0.4 -0.588 72.9-152.3 -74.7 122.2 27.8 27.3 35.8 109 109 A R H > S+ 0 0 152 -2,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.828 92.7 58.7 -60.1 -37.2 24.1 27.1 36.7 110 110 A D H > S+ 0 0 115 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.883 105.2 51.0 -64.5 -36.5 24.4 23.5 37.9 111 111 A V H > S+ 0 0 16 -3,-0.4 4,-3.2 1,-0.2 -1,-0.2 0.888 107.0 52.8 -63.1 -46.5 26.9 24.6 40.5 112 112 A R H X S+ 0 0 52 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.898 110.2 48.5 -58.7 -40.9 24.6 27.4 41.7 113 113 A R H X S+ 0 0 149 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.906 111.8 49.3 -64.7 -41.8 21.8 24.8 42.2 114 114 A Y H X S+ 0 0 93 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.898 107.2 55.7 -61.4 -45.5 24.1 22.5 44.1 115 115 A A H X S+ 0 0 0 -4,-3.2 4,-1.9 -12,-0.3 -1,-0.2 0.867 109.2 46.8 -54.6 -42.9 25.3 25.4 46.3 116 116 A L H X S+ 0 0 26 -4,-1.6 4,-2.7 2,-0.2 -1,-0.2 0.925 111.8 50.0 -67.8 -43.3 21.6 26.1 47.3 117 117 A R H X S+ 0 0 184 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.866 110.9 49.3 -62.1 -40.6 20.9 22.4 48.0 118 118 A K H X S+ 0 0 19 -4,-2.7 4,-1.4 2,-0.2 -1,-0.2 0.882 113.2 48.1 -62.8 -42.3 24.1 22.1 50.2 119 119 A T H X S+ 0 0 2 -4,-1.9 4,-1.9 -5,-0.2 3,-0.2 0.949 109.0 51.5 -59.2 -51.8 23.0 25.2 52.1 120 120 A I H X S+ 0 0 37 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.899 106.3 55.0 -60.2 -40.6 19.4 24.1 52.7 121 121 A R H X S+ 0 0 110 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.905 110.2 46.5 -57.6 -41.7 20.6 20.8 54.1 122 122 A N H X S+ 0 0 1 -4,-1.4 4,-2.8 2,-0.2 -1,-0.2 0.818 104.4 60.2 -76.9 -25.8 22.7 22.6 56.7 123 123 A I H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.933 104.1 52.1 -61.9 -44.1 20.0 25.1 57.7 124 124 A D H X S+ 0 0 54 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.923 112.6 44.7 -56.2 -46.8 17.9 22.0 58.7 125 125 A L H X S+ 0 0 5 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.890 110.5 53.5 -62.4 -45.9 20.8 20.8 60.9 126 126 A A H <>S+ 0 0 0 -4,-2.8 5,-2.7 1,-0.2 4,-0.4 0.926 109.2 48.8 -53.6 -51.2 21.5 24.3 62.3 127 127 A V H ><5S+ 0 0 46 -4,-2.6 3,-1.4 3,-0.2 -1,-0.2 0.896 109.2 53.8 -53.5 -47.8 17.8 24.6 63.4 128 128 A E H 3<5S+ 0 0 118 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.888 109.8 47.1 -54.8 -41.8 18.0 21.1 65.0 129 129 A L T 3<5S- 0 0 13 -4,-2.1 -43,-0.4 -3,-0.1 -1,-0.3 0.422 122.2-108.2 -85.7 0.0 21.1 22.1 67.0 130 130 A G T < 5 + 0 0 41 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.545 56.8 164.2 91.9 13.4 19.4 25.3 68.1 131 131 A A < - 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0 0 28 -3,-0.9 4,-2.3 -4,-0.9 3,-0.9 -0.559 62.9-148.0 -77.9 123.4 34.6 59.1 84.7 324 324 A P H 3> S+ 0 0 93 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.815 100.3 55.9 -55.2 -34.0 33.1 62.5 85.6 325 325 A E H 3> S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.861 108.4 47.7 -70.0 -32.9 36.1 64.2 84.0 326 326 A V H <> S+ 0 0 0 -3,-0.9 4,-2.7 -6,-0.2 5,-0.2 0.867 108.9 52.8 -68.7 -48.4 35.3 62.4 80.8 327 327 A Q H X S+ 0 0 77 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.916 111.2 48.4 -56.9 -39.3 31.6 63.3 80.9 328 328 A E H X S+ 0 0 118 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.900 110.6 50.2 -62.9 -44.4 32.7 67.0 81.3 329 329 A A H X S+ 0 0 3 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.857 106.6 55.6 -62.4 -38.5 35.1 66.6 78.3 330 330 A L H <>S+ 0 0 30 -4,-2.7 5,-2.5 2,-0.2 6,-0.5 0.917 110.3 45.4 -63.3 -40.5 32.3 65.1 76.2 331 331 A R H ><5S+ 0 0 157 -4,-1.7 3,-1.3 -5,-0.2 -2,-0.2 0.904 108.7 56.3 -66.7 -37.5 30.2 68.2 77.0 332 332 A A H 3<5S+ 0 0 49 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.803 109.7 46.2 -60.6 -35.3 33.2 70.4 76.2 333 333 A S T 3<5S- 0 0 3 -4,-1.6 -1,-0.3 -3,-0.1 -2,-0.2 0.311 115.8-118.3 -91.7 3.0 33.4 68.8 72.8 334 334 A R T <>5 + 0 0 55 -3,-1.3 4,-1.7 -4,-0.2 3,-0.4 0.728 64.6 145.0 65.6 31.1 29.6 69.2 72.2 335 335 A L H >4 S+ 0 0 110 -3,-0.4 3,-1.4 1,-0.2 -2,-0.2 0.803 101.1 62.5 -71.8 -31.6 24.8 68.9 70.9 338 338 A L H 3< S+ 0 0 144 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.873 101.9 54.2 -59.3 -33.1 25.4 66.2 68.3 339 339 A A T 3< S+ 0 0 88 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.518 92.5 88.1 -81.9 -4.4 22.6 64.2 69.8 340 340 A R S < S- 0 0 133 -3,-1.4 0, 0.0 -4,-0.2 0, 0.0 -0.796 90.2 -97.8 -93.4 143.8 20.0 67.1 69.5 341 341 A P - 0 0 101 0, 0.0 3,-0.4 0, 0.0 4,-0.1 -0.180 22.5-141.5 -54.2 140.8 17.9 67.6 66.4 342 342 A T S S+ 0 0 145 1,-0.2 3,-0.1 -4,-0.1 -2,-0.0 0.867 93.1 7.3 -67.6 -40.2 19.3 70.2 64.0 343 343 A A > + 0 0 33 1,-0.1 3,-1.8 2,-0.0 -1,-0.2 -0.426 64.1 150.8-150.8 66.6 15.9 71.5 63.1 344 344 A A T 3 S+ 0 0 90 -3,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.757 76.2 71.0 -69.9 -19.6 13.1 70.1 65.2 345 345 A D T 3 S- 0 0 93 1,-0.2 4,-0.4 -4,-0.1 -1,-0.3 0.564 109.9-123.2 -69.6 -12.5 11.4 73.5 64.6 346 346 A G <> - 0 0 29 -3,-1.8 4,-2.2 1,-0.1 -1,-0.2 -0.022 26.8 -64.9 92.7 170.8 11.0 72.3 60.9 347 347 A L H > S+ 0 0 124 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.872 126.3 51.3 -60.3 -50.0 12.0 73.6 57.5 348 348 A Q H > S+ 0 0 118 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.920 111.9 47.8 -61.7 -42.1 9.9 76.8 57.4 349 349 A A H > S+ 0 0 37 -4,-0.4 4,-1.0 1,-0.2 -1,-0.2 0.914 110.9 51.9 -61.9 -43.2 11.2 77.9 60.8 350 350 A L H >< S+ 0 0 74 -4,-2.2 3,-0.6 1,-0.2 -2,-0.2 0.918 109.6 49.9 -53.1 -47.3 14.8 77.1 59.7 351 351 A L H 3< S+ 0 0 101 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.830 113.1 46.1 -63.4 -32.9 14.3 79.2 56.6 352 352 A D H 3< S+ 0 0 111 -4,-1.8 2,-1.0 -5,-0.2 -1,-0.2 0.615 86.7 104.9 -89.1 -9.8 12.9 82.2 58.6 353 353 A D X< - 0 0 58 -4,-1.0 3,-1.5 -3,-0.6 5,-0.2 -0.587 47.5-172.8 -80.5 103.4 15.7 82.0 61.2 354 354 A R G > >S+ 0 0 126 -2,-1.0 5,-4.1 1,-0.3 3,-1.3 0.745 83.3 65.4 -65.1 -21.9 18.1 84.9 60.6 355 355 A S G 3 5S+ 0 0 74 1,-0.3 -1,-0.3 3,-0.2 6,-0.1 0.642 95.5 59.5 -78.1 -14.1 20.4 83.5 63.3 356 356 A A G < 5S- 0 0 44 -3,-1.5 -1,-0.3 -6,-0.2 -2,-0.2 0.504 134.0 -20.5 -84.8 -11.4 21.0 80.5 61.1 357 357 A F T X 5S+ 0 0 175 -3,-1.3 3,-1.2 -4,-0.2 -3,-0.1 0.149 128.0 52.7-153.6 -72.6 22.4 82.6 58.2 358 358 A E T 3 5S+ 0 0 102 1,-0.3 -3,-0.2 -5,-0.2 -4,-0.1 0.887 129.4 23.0 -54.2 -43.0 21.8 86.3 57.7 359 359 A E T 3 + 0 0 96 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.787 24.5 178.8 -88.3 95.9 28.6 84.9 63.1 362 362 A V H > S+ 0 0 86 -2,-1.1 4,-2.8 1,-0.2 -1,-0.2 0.833 76.0 55.0 -73.4 -35.0 30.7 82.4 61.2 363 363 A D H > S+ 0 0 127 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.828 108.1 47.8 -67.0 -35.2 34.1 83.7 62.6 364 364 A A H 4 S+ 0 0 48 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.898 115.1 46.4 -67.2 -43.2 33.0 83.3 66.2 365 365 A A H >< S+ 0 0 19 -4,-1.8 3,-1.6 1,-0.2 -2,-0.2 0.931 111.5 51.6 -62.9 -47.1 31.8 79.8 65.5 366 366 A A H 3< S+ 0 0 83 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.791 104.1 59.1 -56.7 -32.0 35.0 79.0 63.5 367 367 A A T 3< S+ 0 0 83 -4,-1.3 2,-0.5 -5,-0.2 -1,-0.3 0.637 79.3 103.4 -80.1 -12.2 37.1 80.1 66.5 368 368 A R S < S- 0 0 149 -3,-1.6 2,-0.1 -4,-0.4 -3,-0.0 -0.618 70.7-134.5 -77.5 123.4 35.7 77.6 69.0 369 369 A G - 0 0 57 -2,-0.5 -2,-0.1 1,-0.1 -1,-0.1 -0.360 2.1-141.2 -67.7 149.7 38.1 74.8 69.6 370 370 A M - 0 0 77 -2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.668 22.0-143.7 -83.0 -16.5 36.6 71.2 69.5 371 371 A A > + 0 0 51 1,-0.1 4,-1.5 3,-0.1 -38,-0.1 0.726 52.0 140.7 55.3 32.8 38.8 70.0 72.4 372 372 A F H > + 0 0 107 1,-0.2 4,-3.0 2,-0.2 5,-0.1 0.785 61.4 59.8 -71.6 -31.5 39.0 66.6 70.8 373 373 A E H > S+ 0 0 158 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.899 105.9 46.6 -72.4 -36.5 42.7 66.1 71.7 374 374 A R H > S+ 0 0 115 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.929 114.3 49.1 -67.1 -42.6 42.1 66.4 75.5 375 375 A L H X S+ 0 0 22 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.946 110.8 50.0 -57.2 -50.9 39.2 64.0 75.1 376 376 A D H X S+ 0 0 45 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.836 108.8 51.8 -64.6 -30.7 41.3 61.6 73.1 377 377 A Q H X S+ 0 0 99 -4,-2.1 4,-3.0 2,-0.2 -1,-0.2 0.869 106.7 53.5 -74.0 -29.9 44.2 61.6 75.7 378 378 A L H X S+ 0 0 8 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.890 109.4 49.2 -61.2 -41.0 41.7 60.9 78.5 379 379 A A H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.885 112.2 48.9 -62.1 -43.5 40.6 57.9 76.4 380 380 A M H X S+ 0 0 49 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.948 110.0 49.9 -58.8 -49.3 44.3 56.9 76.1 381 381 A D H X>S+ 0 0 35 -4,-3.0 5,-3.4 1,-0.2 4,-0.8 0.900 112.5 48.8 -59.8 -42.6 44.9 57.3 79.8 382 382 A H H ><5S+ 0 0 11 -4,-2.4 3,-1.0 3,-0.2 -2,-0.2 0.939 109.9 50.2 -62.4 -48.7 41.9 55.1 80.5 383 383 A L H 3<5S+ 0 0 14 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.904 115.6 42.9 -53.5 -43.9 42.9 52.4 78.0 384 384 A L H 3<5S- 0 0 115 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.504 111.1-118.1 -83.9 -5.9 46.5 52.2 79.5 385 385 A G T <<5S+ 0 0 45 -3,-1.0 -3,-0.2 -4,-0.8 -4,-0.1 0.878 75.2 133.4 70.2 37.9 45.2 52.3 83.1 386 386 A A < 0 0 67 -5,-3.4 -4,-0.2 1,-0.4 -5,-0.1 -0.214 360.0 360.0-113.3 36.5 47.2 55.6 83.6 387 387 A R 0 0 115 -6,-0.4 -1,-0.4 -5,-0.2 -2,-0.3 -0.500 360.0 360.0 155.7 360.0 43.9 56.6 85.2