==== 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)25-MAR-91 4XIS . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR M.WHITLOW,A.J.HOWARD . 386 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19559.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.5 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 . 41 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 38.3 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 1 1 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 2 A N 0 0 152 0, 0.0 306,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 74.9 5.7 38.6 16.0 2 3 A Y + 0 0 57 1,-0.2 308,-0.2 308,-0.1 309,-0.1 0.885 360.0 168.4 56.7 46.0 7.6 38.9 19.3 3 4 A Q - 0 0 155 307,-0.1 -1,-0.2 304,-0.0 2,-0.1 -0.754 26.6-137.4 -93.4 123.0 9.0 35.4 19.2 4 5 A P - 0 0 16 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.494 18.8-170.5 -76.6 155.9 11.7 34.7 21.8 5 6 A T > - 0 0 51 -2,-0.1 3,-3.2 1,-0.0 5,-0.3 -0.926 42.8 -97.1-137.3 160.6 14.9 32.7 21.0 6 7 A P G > S+ 0 0 66 0, 0.0 3,-1.7 0, 0.0 42,-0.1 0.788 119.0 70.0 -48.6 -27.9 17.7 31.4 23.3 7 8 A E G 3 S+ 0 0 153 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.714 84.4 68.5 -67.0 -17.3 19.7 34.5 22.5 8 9 A D G < S- 0 0 38 -3,-3.2 -1,-0.3 38,-0.2 275,-0.1 0.575 101.7-133.0 -77.2 -10.2 17.2 36.6 24.5 9 10 A R < + 0 0 67 -3,-1.7 274,-2.7 -4,-0.3 2,-0.4 0.779 40.8 168.5 63.4 37.1 18.5 34.9 27.7 10 11 A F E +a 283 0A 1 -5,-0.3 38,-3.1 36,-0.3 39,-1.4 -0.628 8.1 179.4 -82.4 129.0 15.0 34.1 29.2 11 12 A T E -ab 284 49A 0 272,-2.2 274,-2.5 -2,-0.4 2,-0.3 -0.889 12.8-162.3-132.8 158.3 15.2 31.7 32.1 12 13 A F E -ab 285 50A 0 37,-1.3 39,-1.6 -2,-0.3 2,-0.2 -1.000 22.2-118.6-138.9 144.0 12.6 30.2 34.6 13 14 A G E >> - b 0 51A 0 272,-1.2 3,-1.8 -2,-0.3 4,-0.8 -0.437 23.6-127.0 -76.5 146.2 12.8 28.5 38.0 14 15 A L H 3> S+ 0 0 12 37,-2.4 4,-1.1 1,-0.3 -1,-0.1 0.873 111.5 59.4 -57.6 -31.4 11.7 24.8 38.1 15 16 A W H 34 S+ 0 0 41 36,-0.2 -1,-0.3 2,-0.2 37,-0.1 0.461 96.6 64.1 -75.1 -7.5 9.4 26.0 41.0 16 17 A T H X4 S+ 0 0 0 -3,-1.8 3,-1.9 2,-0.2 -2,-0.1 0.941 114.7 22.7 -81.4 -75.2 7.6 28.5 38.8 17 18 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.759 124.1 61.6 -63.2 -21.3 5.8 26.5 36.1 18 19 A G T 3< S+ 0 0 23 -4,-1.1 2,-0.3 -5,-0.4 15,-0.3 0.425 71.9 125.2 -82.6 -1.3 6.0 23.6 38.6 19 20 A W < - 0 0 54 -3,-1.9 -3,-0.1 1,-0.2 -4,-0.0 -0.444 49.4-156.8 -64.6 123.9 3.9 25.3 41.2 20 21 A Q - 0 0 81 -2,-0.3 9,-2.1 9,-0.1 10,-1.7 0.524 40.1-108.6 -79.9 -9.3 1.0 23.0 42.1 21 22 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.587 61.2 153.0 94.2 16.3 -1.3 25.7 43.4 22 23 A R + 0 0 124 6,-0.1 -1,-0.3 8,-0.1 5,-0.2 -0.609 17.5 172.2 -77.4 127.9 -1.3 25.2 47.2 23 24 A D B > -F 26 0B 54 3,-1.5 3,-1.4 -2,-0.4 5,-0.0 -0.719 52.2 -83.9-124.8 178.8 -2.0 28.5 49.0 24 25 A P T 3 S+ 0 0 103 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.703 129.5 33.2 -60.3 -20.9 -2.6 29.4 52.6 25 26 A F T 3 S+ 0 0 196 2,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.246 116.3 47.7-119.0 11.3 -6.3 28.5 52.2 26 27 A G B < -F 23 0B 13 -3,-1.4 -3,-1.5 -5,-0.0 3,-0.1 -0.999 67.2-113.2-159.9 155.7 -6.4 25.7 49.6 27 28 A D - 0 0 121 -2,-0.3 -2,-0.1 -5,-0.2 -4,-0.1 -0.234 56.0 -72.2 -78.8 169.8 -5.1 22.4 48.3 28 29 A A - 0 0 52 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.320 34.1-168.2 -64.9 144.3 -3.1 21.8 45.1 29 30 A T S S+ 0 0 65 -9,-2.1 2,-0.3 1,-0.1 -8,-0.2 0.436 70.3 49.9-110.1 -7.4 -5.0 22.2 41.8 30 31 A R S S- 0 0 16 -10,-1.7 -1,-0.1 264,-0.1 -8,-0.1 -0.978 82.6-113.6-132.2 153.1 -2.3 20.7 39.5 31 32 A R - 0 0 130 -2,-0.3 2,-0.1 1,-0.1 -2,-0.1 -0.318 46.9 -87.7 -78.9 161.2 -0.2 17.5 39.6 32 33 A A - 0 0 58 1,-0.1 2,-0.4 -2,-0.0 -1,-0.1 -0.398 39.9-135.5 -70.0 146.5 3.5 17.7 40.1 33 34 A L - 0 0 23 -15,-0.3 -1,-0.1 -2,-0.1 -13,-0.0 -0.863 15.2-121.3-103.9 140.1 5.6 18.1 37.0 34 35 A D >> - 0 0 59 -2,-0.4 4,-1.7 1,-0.1 3,-1.0 -0.656 22.4-126.8 -76.9 137.0 8.8 16.1 36.4 35 36 A P H 3> S+ 0 0 29 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.768 109.3 59.7 -51.2 -35.4 11.8 18.5 36.0 36 37 A V H 3> S+ 0 0 21 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.898 104.5 48.8 -63.7 -40.9 12.7 16.7 32.7 37 38 A E H <> S+ 0 0 70 -3,-1.0 4,-2.6 2,-0.2 5,-0.2 0.880 109.5 52.0 -65.5 -41.8 9.2 17.6 31.2 38 39 A S H X S+ 0 0 3 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.908 108.1 51.8 -62.8 -39.8 9.6 21.3 32.3 39 40 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.925 112.6 45.6 -60.3 -48.1 13.0 21.5 30.6 40 41 A R H X S+ 0 0 100 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.906 114.8 46.2 -61.2 -45.7 11.6 20.1 27.3 41 42 A R H X S+ 0 0 80 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.913 112.9 49.4 -66.3 -42.0 8.5 22.4 27.3 42 43 A L H X>S+ 0 0 0 -4,-2.7 5,-2.2 -5,-0.2 4,-0.5 0.896 108.1 54.1 -63.6 -36.4 10.4 25.5 28.1 43 44 A A H ><5S+ 0 0 30 -4,-2.1 3,-1.2 -5,-0.2 -1,-0.2 0.902 105.7 53.4 -64.8 -38.6 12.9 24.8 25.4 44 45 A E H 3<5S+ 0 0 147 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.790 105.6 54.2 -63.6 -31.4 10.1 24.5 22.8 45 46 A L H 3<5S- 0 0 42 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.535 125.1 -99.9 -80.4 -9.7 8.8 28.0 23.9 46 47 A G T <<5 + 0 0 9 -3,-1.2 -36,-0.3 -4,-0.5 -38,-0.2 0.532 67.2 153.4 104.5 10.9 12.2 29.6 23.3 47 48 A A < - 0 0 3 -5,-2.2 -1,-0.2 1,-0.1 -36,-0.2 -0.332 39.0-146.4 -69.5 160.0 13.7 29.8 26.8 48 49 A H - 0 0 38 -38,-3.1 36,-2.0 1,-0.2 2,-0.3 0.723 66.5 -32.1 -91.7 -35.8 17.5 29.9 27.3 49 50 A G E -bc 11 84A 0 -39,-1.4 -37,-1.3 34,-0.2 2,-0.3 -0.972 50.8-114.0-171.7-177.8 17.7 28.0 30.6 50 51 A V E -b 12 0A 0 34,-2.1 37,-0.5 -2,-0.3 2,-0.3 -0.907 14.8-153.7-132.4 163.9 16.3 27.0 34.0 51 52 A T E -b 13 0A 0 -39,-1.6 -37,-2.4 -2,-0.3 2,-0.3 -0.824 14.8-170.5-132.5 167.5 17.2 27.4 37.7 52 53 A F E -g 88 0C 0 35,-0.7 37,-2.2 -2,-0.3 2,-0.3 -0.998 25.9-127.9-155.9 155.8 16.5 25.3 40.8 53 54 A H E >> -g 89 0C 17 -2,-0.3 3,-2.0 35,-0.2 4,-1.2 -0.800 44.7-108.9 -91.2 156.2 16.6 25.1 44.6 54 55 A D H >> S+ 0 0 14 35,-1.5 4,-2.6 -2,-0.3 3,-0.9 0.894 119.4 51.9 -46.7 -51.5 18.3 21.9 45.8 55 56 A D H 34 S+ 0 0 40 1,-0.3 5,-0.3 2,-0.2 -1,-0.3 0.555 100.3 61.4 -70.6 -11.8 14.9 20.4 46.9 56 57 A D H <4 S+ 0 0 53 -3,-2.0 -1,-0.3 3,-0.1 -2,-0.2 0.798 116.2 31.9 -78.0 -35.7 13.2 21.0 43.6 57 58 A L H << S+ 0 0 7 -4,-1.2 -2,-0.2 -3,-0.9 -3,-0.1 0.843 128.3 32.7 -88.7 -44.2 15.7 18.7 41.8 58 59 A I S < S- 0 0 15 -4,-2.6 -1,-0.3 -5,-0.2 3,-0.1 -0.973 90.4-119.1-122.3 115.7 16.5 16.1 44.5 59 60 A P > - 0 0 66 0, 0.0 3,-1.6 0, 0.0 -3,-0.1 -0.154 42.7 -92.7 -53.5 135.1 13.7 15.3 47.0 60 61 A F T 3 S+ 0 0 94 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.297 112.2 23.5 -53.1 135.0 14.6 16.1 50.6 61 62 A G T 3 S+ 0 0 71 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.548 85.5 158.7 82.9 11.5 16.1 13.2 52.4 62 63 A S < - 0 0 22 -3,-1.6 -1,-0.3 -4,-0.1 2,-0.1 -0.420 41.3-118.2 -67.4 142.6 17.3 11.4 49.2 63 64 A S > - 0 0 52 -2,-0.1 4,-2.8 1,-0.1 5,-0.2 -0.344 30.6-104.8 -73.9 160.5 20.1 8.8 49.5 64 65 A D H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.806 123.1 54.3 -54.6 -35.3 23.3 9.4 47.6 65 66 A S H > S+ 0 0 94 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.919 109.8 44.0 -65.0 -51.5 22.2 6.8 45.0 66 67 A E H > S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.880 111.0 57.4 -62.2 -39.7 18.8 8.5 44.4 67 68 A R H X S+ 0 0 48 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.947 105.7 48.5 -56.8 -51.8 20.7 11.9 44.2 68 69 A E H X S+ 0 0 88 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.877 110.9 51.9 -58.4 -38.7 23.0 10.7 41.4 69 70 A E H X S+ 0 0 53 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.894 108.4 49.4 -65.4 -43.8 20.0 9.3 39.5 70 71 A H H X S+ 0 0 60 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.898 113.0 47.8 -63.5 -42.1 18.0 12.6 39.6 71 72 A V H X S+ 0 0 14 -4,-2.2 4,-3.0 -5,-0.2 -2,-0.2 0.911 109.4 52.9 -64.7 -48.0 21.1 14.6 38.5 72 73 A K H X S+ 0 0 113 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.918 109.5 47.7 -56.3 -47.4 21.8 12.2 35.6 73 74 A R H X S+ 0 0 112 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.854 113.2 49.4 -60.4 -40.7 18.3 12.4 34.2 74 75 A F H X S+ 0 0 2 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.928 108.8 51.2 -64.2 -48.1 18.4 16.2 34.5 75 76 A R H X S+ 0 0 95 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.877 107.6 54.8 -59.5 -36.1 21.8 16.5 32.7 76 77 A Q H X S+ 0 0 103 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.933 106.8 49.5 -62.1 -44.8 20.4 14.3 29.9 77 78 A A H X S+ 0 0 2 -4,-1.8 4,-1.2 1,-0.2 6,-0.3 0.880 110.5 50.9 -63.7 -38.7 17.4 16.7 29.3 78 79 A L H X>S+ 0 0 14 -4,-2.1 4,-2.2 1,-0.2 5,-0.6 0.916 111.9 47.2 -63.0 -42.2 19.8 19.7 29.2 79 80 A D H <5S+ 0 0 109 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.859 110.6 52.4 -65.6 -39.1 22.0 17.9 26.7 80 81 A D H <5S+ 0 0 91 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.719 121.9 29.9 -64.2 -32.9 19.0 17.0 24.5 81 82 A T H <5S- 0 0 43 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.635 97.4-121.6-106.0 -18.2 17.7 20.5 24.4 82 83 A G T <5 + 0 0 45 -4,-2.2 -3,-0.1 1,-0.3 -4,-0.1 0.538 59.0 152.4 81.8 10.4 20.7 22.9 24.6 83 84 A M < - 0 0 9 -5,-0.6 -1,-0.3 -6,-0.3 -34,-0.2 -0.405 30.7-149.2 -72.3 149.4 19.2 24.5 27.8 84 85 A K B -c 49 0A 117 -36,-2.0 -34,-2.1 -2,-0.1 45,-0.1 -0.628 11.3-137.1-113.5 168.0 21.7 26.0 30.3 85 86 A V + 0 0 5 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.839 28.3 167.1-126.0 91.0 21.6 26.4 34.2 86 87 A P + 0 0 7 0, 0.0 45,-1.8 0, 0.0 46,-1.4 0.689 63.0 22.0 -82.0 -17.3 22.8 29.9 35.0 87 88 A M E - h 0 132C 1 -37,-0.5 -35,-0.7 43,-0.2 2,-0.3 -0.987 56.6-179.7-148.3 151.7 21.8 30.1 38.6 88 89 A A E -gh 52 133C 0 44,-1.5 46,-2.0 -2,-0.3 2,-0.3 -0.939 6.4-176.6-143.4 168.7 20.9 27.8 41.5 89 90 A T E -gh 53 134C 6 -37,-2.2 -35,-1.5 -2,-0.3 2,-0.4 -0.890 24.4-104.6-154.9 176.9 19.9 28.4 45.2 90 91 A T - 0 0 12 44,-0.6 2,-1.0 -2,-0.3 46,-0.3 -0.919 21.0-127.3-113.3 144.4 19.1 26.5 48.4 91 92 A N + 0 0 11 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.804 41.9 154.9 -88.3 105.5 15.7 25.8 50.0 92 93 A L + 0 0 16 -2,-1.0 47,-0.3 44,-0.3 -1,-0.1 -0.213 65.5 54.3-117.0 40.1 16.1 27.0 53.6 93 94 A F S S+ 0 0 37 45,-0.1 -1,-0.1 9,-0.1 8,-0.1 0.567 87.2 63.6-142.6 -24.7 12.4 27.7 54.3 94 95 A T S S+ 0 0 93 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.935 81.8 78.8 -79.9 -49.7 10.1 24.7 53.6 95 96 A H S > S- 0 0 69 -4,-0.2 3,-2.3 1,-0.1 4,-0.0 -0.379 84.6-122.0 -63.1 142.9 11.2 22.1 56.2 96 97 A P G > S+ 0 0 92 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.757 106.6 72.9 -52.8 -26.3 9.9 22.6 59.7 97 98 A V G 3 S+ 0 0 53 1,-0.3 3,-0.4 2,-0.1 -2,-0.0 0.774 94.7 55.1 -60.8 -29.8 13.5 22.7 61.1 98 99 A F G X + 0 0 1 -3,-2.3 3,-2.0 1,-0.2 -1,-0.3 0.148 69.5 119.5 -89.9 20.0 13.8 26.1 59.5 99 100 A K T < S+ 0 0 153 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.736 85.5 33.4 -59.3 -28.6 10.8 27.6 61.3 100 101 A D T 3 S- 0 0 35 1,-0.5 41,-0.4 -3,-0.4 -1,-0.3 0.183 130.6 -80.2-107.1 13.1 12.9 30.3 63.0 101 102 A G < - 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0 0 58 -5,-2.2 2,-0.8 -6,-0.2 -1,-0.2 -0.506 39.1-140.3 -80.4 147.7 35.2 28.3 42.1 174 175 A D + 0 0 157 -2,-0.2 2,-0.3 -44,-0.1 -1,-0.1 -0.785 62.4 113.1-103.0 74.9 34.0 30.9 39.6 175 176 A I - 0 0 5 -2,-0.8 2,-0.3 -42,-0.0 -43,-0.2 -0.981 46.8-156.9-145.4 146.0 30.7 31.7 41.2 176 177 A R E -i 132 0C 115 -45,-1.6 -43,-2.7 -2,-0.3 2,-0.3 -0.896 18.8-120.3-123.5 159.4 29.3 34.9 42.8 177 178 A F E -ij 133 211C 2 33,-2.9 35,-2.5 -2,-0.3 2,-0.4 -0.723 17.3-165.3 -99.9 148.7 26.5 35.3 45.4 178 179 A A E -ij 134 212C 0 -45,-2.1 -43,-2.3 -2,-0.3 2,-0.4 -0.961 11.1-149.1-134.1 119.4 23.3 37.4 45.0 179 180 A I E -ij 135 213C 8 33,-2.7 35,-2.0 -2,-0.4 -43,-0.2 -0.728 9.8-150.0 -89.3 132.8 21.2 38.2 48.1 180 181 A E - 0 0 16 -45,-2.7 -43,-0.4 -2,-0.4 2,-0.1 -0.896 10.6-150.6-107.3 116.2 17.5 38.5 47.4 181 182 A P + 0 0 2 0, 0.0 35,-0.3 0, 0.0 14,-0.1 -0.437 19.2 171.0 -80.0 160.4 15.5 40.9 49.6 182 183 A K - 0 0 9 10,-0.7 12,-0.1 9,-0.3 8,-0.1 -0.930 26.9-143.3-161.4 138.8 11.8 40.7 50.6 183 184 A P S S- 0 0 13 0, 0.0 7,-2.1 0, 0.0 2,-0.3 0.812 72.9 -19.3 -80.8 -34.3 10.1 42.8 53.3 184 185 A N S S+ 0 0 60 5,-0.2 4,-0.2 1,-0.2 5,-0.1 -0.948 72.9 112.1-160.3 167.3 7.7 40.3 54.8 185 186 A E S S+ 0 0 66 2,-2.7 -1,-0.2 -2,-0.3 3,-0.1 0.859 87.6 22.6 80.6 102.4 5.9 36.9 54.2 186 187 A P S S+ 0 0 56 0, 0.0 2,-0.2 0, 0.0 -47,-0.1 -0.949 128.9 44.1 -87.8 -15.9 6.3 34.3 55.5 187 188 A R S S- 0 0 18 -49,-0.7 -2,-2.7 -47,-0.1 3,-0.2 -0.479 88.6-116.2 -85.5 157.7 7.8 36.0 58.6 188 189 A G S S+ 0 0 37 1,-0.3 2,-0.3 -4,-0.2 -45,-0.2 0.892 104.9 6.6 -55.4 -43.3 6.1 39.1 60.0 189 190 A D E S-L 142 0D 119 -47,-1.4 -47,-1.9 -5,-0.1 2,-0.3 -0.977 78.9-148.8-136.6 134.7 9.2 41.1 59.2 190 191 A I E -L 141 0D 10 -7,-2.1 -49,-0.3 -2,-0.3 2,-0.1 -0.808 23.9-110.7-104.8 143.3 12.2 39.7 57.2 191 192 A L S S+ 0 0 26 -51,-2.4 -9,-0.3 -2,-0.3 -54,-0.1 -0.456 101.6 23.0 -70.0 148.8 15.8 40.8 57.7 192 193 A L S S- 0 0 18 -2,-0.1 -10,-0.7 -11,-0.1 -1,-0.2 0.982 81.0-177.7 57.6 63.9 17.4 42.8 54.9 193 194 A P + 0 0 33 0, 0.0 2,-0.3 0, 0.0 -9,-0.1 0.618 52.0 23.5 -75.2 -16.2 13.9 43.8 53.7 194 195 A T S > S- 0 0 19 -12,-0.1 4,-2.1 -11,-0.1 5,-0.2 -0.942 87.4 -95.8-138.6 172.7 14.8 45.9 50.6 195 196 A V H > S+ 0 0 4 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.837 122.3 56.6 -59.3 -37.7 17.6 46.3 48.0 196 197 A G H > S+ 0 0 31 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.939 106.9 47.3 -58.2 -51.6 19.0 49.2 50.0 197 198 A H H > S+ 0 0 97 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.902 113.5 48.7 -59.4 -38.9 19.3 47.1 53.2 198 199 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.923 110.5 50.1 -68.2 -43.1 21.0 44.2 51.2 199 200 A L H X S+ 0 0 18 -4,-2.6 4,-0.9 -5,-0.2 -1,-0.2 0.874 111.4 49.1 -59.2 -39.6 23.5 46.6 49.5 200 201 A A H < S+ 0 0 67 -4,-2.2 3,-0.5 1,-0.2 4,-0.3 0.895 109.8 51.7 -67.8 -40.8 24.5 48.2 52.9 201 202 A F H >< S+ 0 0 22 -4,-2.0 3,-2.0 1,-0.2 4,-0.2 0.890 101.7 60.4 -62.2 -42.0 25.0 44.8 54.5 202 203 A I H >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.3 -1,-0.2 0.814 93.9 65.4 -56.3 -35.0 27.3 43.6 51.7 203 204 A E T 3< S+ 0 0 122 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.616 98.9 53.5 -66.7 -12.5 29.7 46.4 52.4 204 205 A R T < S+ 0 0 184 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.346 86.4 104.3-101.7 3.1 30.4 44.8 55.9 205 206 A L S < S- 0 0 9 -3,-1.7 -46,-0.1 -4,-0.2 -47,-0.0 -0.440 81.2-115.8 -80.2 160.6 31.4 41.4 54.5 206 207 A E S S+ 0 0 132 1,-0.3 -1,-0.1 -48,-0.2 -44,-0.0 0.852 109.7 24.7 -65.8 -36.3 35.0 40.3 54.4 207 208 A R S > S+ 0 0 84 1,-0.1 3,-2.0 -5,-0.0 -1,-0.3 -0.732 70.5 175.4-129.8 77.9 35.2 40.0 50.6 208 209 A P G > S+ 0 0 31 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.755 70.3 73.6 -56.2 -27.3 32.4 42.4 49.3 209 210 A E G 3 S+ 0 0 128 1,-0.3 -7,-0.0 -33,-0.0 -2,-0.0 0.686 89.8 60.3 -61.7 -21.1 33.4 41.8 45.6 210 211 A L G < S+ 0 0 30 -3,-2.0 -33,-2.9 -34,-0.1 2,-0.4 0.510 98.4 68.5 -82.5 -8.1 31.9 38.3 45.7 211 212 A Y E < +j 177 0C 1 -3,-1.9 -33,-0.2 -35,-0.2 2,-0.2 -0.960 48.0 149.8-125.4 140.8 28.3 39.5 46.6 212 213 A G E -j 178 0C 0 -35,-2.5 -33,-2.7 -2,-0.4 2,-0.3 -0.565 41.3 -84.1-139.5-162.3 25.6 41.4 44.8 213 214 A V E -jk 179 240C 0 26,-2.7 28,-1.2 -35,-0.3 29,-1.1 -0.858 11.8-159.3-116.4 154.3 21.8 41.6 44.8 214 215 A N - 0 0 0 -35,-2.0 29,-0.2 -2,-0.3 2,-0.1 -0.816 28.5-168.4-122.3 76.9 19.0 39.6 43.1 215 216 A P - 0 0 0 0, 0.0 29,-2.9 0, 0.0 2,-0.4 -0.434 7.9-148.3 -68.7 150.3 16.0 42.1 43.3 216 217 A E B > -d 244 0A 0 -35,-0.3 4,-1.7 27,-0.2 3,-0.4 -0.967 13.5-133.4-122.9 133.1 12.5 41.0 42.5 217 218 A V H > S+ 0 0 9 27,-2.1 4,-1.5 -2,-0.4 -1,-0.1 0.896 104.5 42.3 -42.6 -62.0 9.9 43.2 41.0 218 219 A G H > S+ 0 0 0 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.808 107.2 62.2 -69.1 -26.2 7.0 42.3 43.4 219 220 A H H >4 S+ 0 0 4 -3,-0.4 3,-0.5 2,-0.2 4,-0.3 0.932 106.5 42.5 -67.2 -43.5 9.2 42.4 46.5 220 221 A E H ><>S+ 0 0 6 -4,-1.7 5,-2.1 1,-0.2 3,-1.3 0.892 112.3 56.7 -69.8 -29.7 10.1 46.0 46.3 221 222 A Q H ><5S+ 0 0 15 -4,-1.5 3,-1.4 -5,-0.3 -1,-0.2 0.761 93.3 67.5 -70.1 -20.7 6.5 46.8 45.4 222 223 A M T <<5S+ 0 0 5 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.584 104.5 45.1 -69.8 -16.2 5.3 45.1 48.6 223 224 A A T < 5S- 0 0 43 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.223 121.0-112.7-105.5 8.0 7.0 48.0 50.4 224 225 A G T < 5 + 0 0 52 -3,-1.4 -3,-0.2 1,-0.2 2,-0.1 0.695 68.8 146.0 71.4 19.0 5.4 50.5 47.9 225 226 A L < - 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0 0 156 -3,-1.3 2,-0.1 -4,-0.5 -3,-0.0 -0.589 69.5-136.3 -74.1 119.5 11.4 77.9 34.3 368 369 A G - 0 0 58 -2,-0.5 -1,-0.1 1,-0.1 -2,-0.1 -0.363 2.4-140.5 -73.9 150.2 9.0 75.0 33.7 369 370 A M - 0 0 78 -2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.662 22.1-141.4 -84.0 -14.7 10.5 71.5 33.7 370 371 A A > + 0 0 50 1,-0.1 4,-1.6 3,-0.1 -38,-0.1 0.693 52.9 141.1 56.0 33.8 8.3 70.2 30.7 371 372 A F H > + 0 0 110 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.834 61.0 58.0 -73.6 -30.1 7.9 66.8 32.4 372 373 A E H > S+ 0 0 158 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.910 106.4 48.5 -68.7 -41.6 4.2 66.3 31.5 373 374 A R H > S+ 0 0 131 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.938 112.8 48.6 -62.8 -45.4 4.9 66.6 27.8 374 375 A L H X S+ 0 0 22 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.917 111.4 49.8 -58.4 -44.0 7.8 64.2 28.0 375 376 A D H X S+ 0 0 46 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.814 108.3 52.7 -68.0 -32.1 5.7 61.7 30.0 376 377 A Q H X S+ 0 0 99 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.868 106.4 53.5 -72.0 -33.0 2.8 61.9 27.4 377 378 A L H X S+ 0 0 8 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.914 109.8 48.9 -60.9 -39.2 5.4 61.1 24.7 378 379 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.925 110.9 49.3 -66.4 -37.4 6.3 58.1 26.8 379 380 A M H X S+ 0 0 50 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.935 110.5 50.7 -64.1 -47.5 2.7 57.0 27.2 380 381 A D H X>S+ 0 0 44 -4,-2.9 5,-2.9 1,-0.2 4,-0.6 0.889 111.3 48.4 -60.3 -40.1 2.1 57.4 23.4 381 382 A H H ><5S+ 0 0 19 -4,-2.4 3,-1.0 3,-0.2 -1,-0.2 0.939 110.5 50.3 -66.5 -43.8 5.1 55.2 22.6 382 383 A L H 3<5S+ 0 0 16 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.904 115.2 43.6 -57.4 -43.1 4.0 52.5 25.1 383 384 A L H 3<5S- 0 0 116 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.436 110.4-119.9 -81.4 -8.8 0.5 52.4 23.6 384 385 A G T <<5S+ 0 0 55 -3,-1.0 -3,-0.2 -4,-0.6 -4,-0.1 0.877 73.4 132.4 68.5 40.4 1.8 52.5 20.0 385 386 A A < 0 0 60 -5,-2.9 -4,-0.2 -6,-0.2 -5,-0.1 -0.087 360.0 360.0-115.4 32.2 -0.2 55.7 19.5 386 387 A R 0 0 128 -6,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.961 360.0 360.0 -83.7 360.0 2.4 57.9 17.8