==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-OCT-09 3KCJ . COMPND 2 MOLECULE: XYLOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES RUBIGINOSUS; . AUTHOR A.Y.KOVALEVSKY,P.LANGAN . 388 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20010.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 69.3 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 . 21 5.4 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 . 146 37.6 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 1 0 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 1 A M 0 0 202 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 67.1 -5.2 -7.2 -13.6 2 2 A N - 0 0 123 2,-0.0 2,-0.1 1,-0.0 0, 0.0 -0.280 360.0-139.1 -92.6 176.7 -5.5 -10.4 -15.7 3 3 A Y + 0 0 19 -2,-0.1 308,-0.1 2,-0.0 309,-0.1 -0.559 27.8 167.0-138.9 72.8 -7.5 -11.1 -18.9 4 4 A Q - 0 0 125 -2,-0.1 2,-0.2 307,-0.1 43,-0.1 -0.759 28.2-136.2 -90.8 125.1 -9.0 -14.6 -18.9 5 5 A P - 0 0 10 0, 0.0 43,-0.1 0, 0.0 303,-0.1 -0.499 18.2-169.2 -80.1 153.6 -11.7 -15.3 -21.5 6 6 A T > - 0 0 63 -2,-0.2 3,-3.3 1,-0.0 4,-0.3 -0.947 41.7-101.5-134.4 153.0 -14.9 -17.1 -20.6 7 7 A P G > S+ 0 0 74 0, 0.0 3,-1.5 0, 0.0 42,-0.1 0.730 118.4 71.7 -48.2 -21.5 -17.5 -18.5 -23.1 8 8 A E G 3 S+ 0 0 177 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.743 84.2 68.0 -67.9 -20.7 -19.6 -15.4 -22.2 9 9 A D G < S- 0 0 39 -3,-3.3 -1,-0.3 38,-0.2 275,-0.1 0.611 102.4-134.5 -74.3 -9.8 -17.1 -13.3 -24.2 10 10 A R < + 0 0 67 -3,-1.5 274,-3.1 -4,-0.3 2,-0.4 0.815 41.2 165.5 61.0 37.3 -18.3 -15.0 -27.4 11 11 A F E -a 284 0A 2 36,-0.3 38,-3.4 -5,-0.3 39,-1.3 -0.703 10.5-179.6 -86.2 129.7 -14.9 -15.7 -28.9 12 12 A T E -ab 285 50A 0 272,-2.3 274,-2.4 -2,-0.4 2,-0.3 -0.912 12.8-158.6-128.9 157.2 -15.1 -18.2 -31.7 13 13 A F E -ab 286 51A 0 37,-1.5 39,-1.6 -2,-0.3 2,-0.2 -0.991 21.0-120.1-135.5 146.1 -12.5 -19.8 -34.0 14 14 A G E >> - b 0 52A 0 272,-1.2 3,-1.8 -2,-0.3 4,-0.9 -0.577 24.3-126.4 -80.5 145.2 -12.7 -21.4 -37.4 15 15 A L H 3> S+ 0 0 12 37,-2.2 4,-0.9 1,-0.3 -1,-0.1 0.835 110.3 59.2 -57.5 -32.6 -11.6 -25.1 -37.5 16 16 A W H 34 S+ 0 0 37 36,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.510 97.7 60.2 -74.8 -8.8 -9.2 -24.0 -40.4 17 17 A T H X4 S+ 0 0 0 -3,-1.8 3,-1.8 2,-0.2 -2,-0.2 0.961 115.3 27.3 -81.6 -69.3 -7.4 -21.4 -38.3 18 18 A V H 3< S+ 0 0 0 -4,-0.9 -2,-0.2 1,-0.3 -3,-0.1 0.714 124.0 57.7 -64.1 -21.4 -5.9 -23.4 -35.5 19 19 A G T 3< S+ 0 0 22 -4,-0.9 15,-0.3 -5,-0.3 -1,-0.3 0.419 73.5 127.6 -92.0 2.6 -6.0 -26.3 -37.9 20 20 A W < - 0 0 52 -3,-1.8 -3,-0.1 1,-0.1 -4,-0.0 -0.434 49.1-154.1 -64.9 122.3 -3.8 -24.6 -40.6 21 21 A Q - 0 0 75 -2,-0.3 9,-2.4 2,-0.1 10,-2.0 0.602 40.1-107.0 -75.2 -12.1 -1.0 -27.0 -41.5 22 22 A G + 0 0 0 1,-0.3 2,-0.5 7,-0.3 270,-0.1 0.545 65.0 148.7 99.2 7.3 1.4 -24.3 -42.7 23 23 A R + 0 0 167 8,-0.1 -1,-0.3 6,-0.1 5,-0.2 -0.647 17.9 168.4 -78.3 122.1 1.4 -24.8 -46.4 24 24 A D B > -F 27 0B 60 3,-1.3 3,-1.2 -2,-0.5 5,-0.0 -0.609 53.8 -83.5-123.4-178.7 1.9 -21.5 -48.2 25 25 A P T 3 S+ 0 0 122 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.732 128.9 35.8 -64.4 -17.0 2.6 -20.7 -51.9 26 26 A F T 3 S+ 0 0 196 1,-0.1 2,-0.3 2,-0.1 -3,-0.0 0.254 117.5 42.9-115.9 10.0 6.3 -21.3 -51.4 27 27 A G B < -F 24 0B 16 -3,-1.2 -3,-1.3 -5,-0.0 3,-0.1 -0.999 68.6-111.3-159.2 158.7 6.4 -24.2 -48.9 28 28 A D - 0 0 115 -2,-0.3 -4,-0.1 -5,-0.2 -2,-0.1 -0.305 56.2 -71.6 -81.4 167.5 5.1 -27.5 -47.6 29 29 A A - 0 0 27 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.236 34.6-168.6 -58.4 145.2 3.1 -28.1 -44.4 30 30 A T S S+ 0 0 64 -9,-2.4 2,-0.3 1,-0.1 -8,-0.2 0.446 70.2 50.5-113.4 -7.2 5.1 -27.7 -41.2 31 31 A R S S- 0 0 14 -10,-2.0 -1,-0.1 264,-0.1 -8,-0.1 -0.970 83.1-114.0-133.2 149.2 2.4 -29.2 -38.9 32 32 A R - 0 0 233 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.339 49.2 -83.4 -75.1 160.3 0.4 -32.5 -39.0 33 33 A A - 0 0 65 1,-0.1 2,-0.4 -2,-0.1 -1,-0.1 -0.330 41.0-132.9 -65.9 147.4 -3.4 -32.3 -39.5 34 34 A L - 0 0 38 -15,-0.3 -1,-0.1 -19,-0.1 -15,-0.0 -0.850 14.9-123.5-102.5 138.2 -5.6 -31.7 -36.5 35 35 A D >> - 0 0 52 -2,-0.4 4,-1.9 1,-0.1 3,-0.9 -0.630 21.9-129.6 -76.9 128.0 -8.7 -33.8 -35.8 36 36 A P H 3> S+ 0 0 27 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.859 108.7 57.8 -47.7 -37.9 -11.7 -31.4 -35.5 37 37 A V H 3> S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.907 104.8 50.0 -60.2 -41.9 -12.6 -33.1 -32.3 38 38 A E H <> S+ 0 0 61 -3,-0.9 4,-2.8 1,-0.2 -1,-0.2 0.906 109.4 51.7 -63.3 -42.5 -9.2 -32.3 -30.8 39 39 A S H X S+ 0 0 2 -4,-1.9 4,-2.9 1,-0.2 5,-0.3 0.920 107.6 52.2 -60.6 -45.5 -9.5 -28.6 -31.8 40 40 A V H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.912 112.7 45.2 -58.1 -44.3 -12.9 -28.4 -30.2 41 41 A R H X S+ 0 0 97 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.923 114.6 46.6 -67.2 -45.3 -11.6 -29.7 -26.9 42 42 A R H X S+ 0 0 103 -4,-2.8 4,-1.3 1,-0.2 -2,-0.2 0.926 113.2 48.9 -63.4 -45.1 -8.4 -27.5 -26.9 43 43 A L H X>S+ 0 0 0 -4,-2.9 5,-2.2 1,-0.2 4,-0.6 0.890 108.2 54.6 -62.4 -38.6 -10.3 -24.4 -27.8 44 44 A A H ><5S+ 0 0 30 -4,-1.9 3,-1.0 -5,-0.3 -1,-0.2 0.900 105.5 53.0 -62.6 -38.9 -12.9 -25.1 -25.0 45 45 A E H 3<5S+ 0 0 129 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.807 105.2 55.3 -65.1 -30.2 -10.0 -25.3 -22.5 46 46 A L H 3<5S- 0 0 44 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.588 125.2-100.4 -79.5 -10.9 -8.7 -21.9 -23.6 47 47 A G T <<5 + 0 0 8 -3,-1.0 -36,-0.3 -4,-0.6 -38,-0.2 0.577 66.1 156.7 103.6 11.6 -12.1 -20.3 -22.9 48 48 A A < - 0 0 3 -5,-2.2 -1,-0.2 1,-0.1 -36,-0.2 -0.259 38.0-146.9 -67.9 159.1 -13.6 -20.1 -26.4 49 49 A H - 0 0 31 -38,-3.4 36,-2.0 1,-0.3 2,-0.3 0.727 67.0 -34.7 -95.6 -32.9 -17.4 -19.9 -26.9 50 50 A G E -bc 12 85A 0 -39,-1.3 -37,-1.5 34,-0.2 2,-0.3 -0.980 50.9-112.9-172.0-176.6 -17.6 -21.9 -30.2 51 51 A V E -b 13 0A 0 34,-2.3 37,-0.5 -2,-0.3 2,-0.3 -0.883 15.5-152.6-133.0 165.7 -16.2 -22.9 -33.5 52 52 A T E -b 14 0A 0 -39,-1.6 -37,-2.2 -2,-0.3 2,-0.3 -0.837 14.7-168.3-132.2 167.4 -17.1 -22.4 -37.2 53 53 A F E -g 89 0C 0 35,-0.7 37,-2.2 -2,-0.3 2,-0.3 -0.996 25.8-130.4-157.2 158.7 -16.4 -24.5 -40.3 54 54 A H E >> -g 90 0C 16 -2,-0.3 3,-2.0 35,-0.2 4,-1.2 -0.778 44.6-111.2 -99.2 150.1 -16.5 -24.8 -44.0 55 55 A D H >> S+ 0 0 11 35,-1.3 4,-2.7 -2,-0.3 3,-0.7 0.904 118.5 53.3 -46.8 -49.0 -18.2 -28.0 -45.1 56 56 A D H 34 S+ 0 0 36 1,-0.2 5,-0.3 2,-0.2 -1,-0.3 0.597 100.1 60.8 -67.8 -10.0 -14.8 -29.4 -46.3 57 57 A D H <4 S+ 0 0 47 -3,-2.0 -1,-0.2 3,-0.1 -2,-0.2 0.821 116.7 31.6 -80.6 -35.7 -13.1 -28.8 -43.0 58 58 A L H << S+ 0 0 5 -4,-1.2 -2,-0.2 -3,-0.7 -3,-0.1 0.849 127.8 35.0 -88.4 -42.9 -15.6 -31.1 -41.3 59 59 A I S < S- 0 0 11 -4,-2.7 -1,-0.3 -5,-0.2 4,-0.1 -0.946 89.5-121.0-119.9 109.5 -16.4 -33.7 -44.0 60 60 A P > - 0 0 65 0, 0.0 3,-1.5 0, 0.0 -3,-0.1 -0.188 43.5 -94.3 -49.2 134.9 -13.5 -34.6 -46.4 61 61 A F T 3 S+ 0 0 94 -5,-0.3 -5,-0.0 1,-0.3 -6,-0.0 -0.234 110.9 24.7 -53.7 136.9 -14.5 -33.7 -49.9 62 62 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.579 85.5 156.9 84.1 10.6 -16.0 -36.7 -51.7 63 63 A S < - 0 0 13 -3,-1.5 -1,-0.2 -4,-0.1 2,-0.1 -0.382 43.0-115.6 -70.1 147.9 -17.2 -38.5 -48.6 64 64 A S > - 0 0 56 1,-0.1 4,-2.9 -2,-0.1 5,-0.2 -0.392 29.7-106.4 -77.1 159.0 -20.0 -41.0 -48.8 65 65 A D H > S+ 0 0 102 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.764 122.7 55.6 -57.0 -23.5 -23.3 -40.3 -47.0 66 66 A S H > S+ 0 0 86 2,-0.2 4,-1.6 1,-0.1 -1,-0.2 0.953 110.0 40.1 -74.1 -53.0 -22.1 -42.9 -44.5 67 67 A E H > S+ 0 0 98 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.898 112.9 59.2 -61.9 -40.3 -18.7 -41.4 -43.7 68 68 A R H X S+ 0 0 44 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.925 105.6 46.3 -54.1 -50.7 -20.5 -38.0 -43.6 69 69 A E H X S+ 0 0 146 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.842 111.7 54.1 -63.0 -32.2 -22.9 -39.0 -40.9 70 70 A E H X S+ 0 0 101 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.899 108.1 47.3 -69.0 -42.5 -19.9 -40.5 -39.0 71 71 A H H X S+ 0 0 54 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.896 112.8 49.6 -67.1 -39.2 -17.9 -37.3 -39.1 72 72 A V H X S+ 0 0 11 -4,-2.2 4,-3.1 -5,-0.2 -2,-0.2 0.920 109.0 51.7 -65.7 -44.7 -20.9 -35.2 -38.0 73 73 A K H X S+ 0 0 132 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.928 110.0 48.7 -58.5 -46.6 -21.7 -37.6 -35.1 74 74 A R H X S+ 0 0 110 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.913 113.7 47.1 -58.1 -45.8 -18.1 -37.4 -33.8 75 75 A F H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.933 110.2 52.5 -62.8 -46.7 -18.2 -33.6 -34.0 76 76 A R H X S+ 0 0 116 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.891 107.7 51.9 -54.9 -45.3 -21.6 -33.4 -32.3 77 77 A Q H X S+ 0 0 104 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.864 108.3 51.4 -62.3 -36.7 -20.3 -35.5 -29.4 78 78 A A H X S+ 0 0 0 -4,-1.6 4,-1.1 2,-0.2 6,-0.3 0.907 110.8 48.1 -67.0 -41.3 -17.4 -33.1 -29.0 79 79 A L H X>S+ 0 0 8 -4,-2.3 4,-2.5 1,-0.2 5,-0.6 0.915 113.1 48.0 -64.9 -42.9 -19.7 -30.1 -28.9 80 80 A D H <5S+ 0 0 103 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.865 110.7 51.3 -65.5 -38.1 -21.9 -31.9 -26.3 81 81 A D H <5S+ 0 0 89 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.703 122.1 30.8 -72.7 -21.1 -19.0 -32.9 -24.2 82 82 A T H <5S- 0 0 46 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.632 98.0-122.6-111.2 -21.9 -17.6 -29.3 -24.1 83 83 A G T <5 + 0 0 43 -4,-2.5 -3,-0.2 1,-0.3 -4,-0.1 0.540 57.8 153.3 87.7 5.2 -20.6 -27.0 -24.3 84 84 A M < - 0 0 7 -5,-0.6 -1,-0.3 -6,-0.3 -34,-0.2 -0.435 30.6-148.9 -71.8 143.8 -19.1 -25.4 -27.4 85 85 A K B -c 50 0A 117 -36,-2.0 -34,-2.3 -2,-0.1 45,-0.1 -0.625 11.1-141.8-106.3 169.2 -21.5 -23.8 -29.9 86 86 A V + 0 0 5 43,-0.4 -34,-0.1 -36,-0.2 -36,-0.1 -0.820 27.1 166.9-132.6 85.3 -21.3 -23.4 -33.7 87 87 A P + 0 0 5 0, 0.0 46,-1.8 0, 0.0 45,-1.5 0.620 64.3 31.1 -76.7 -16.5 -22.8 -19.9 -34.5 88 88 A M E + h 0 133C 2 -37,-0.5 -35,-0.7 43,-0.2 2,-0.3 -0.999 58.0 177.1-145.7 147.8 -21.6 -19.7 -38.1 89 89 A A E -gh 53 134C 0 44,-1.5 46,-2.4 -2,-0.3 2,-0.3 -0.929 6.7-177.3-143.5 162.8 -20.9 -22.0 -41.0 90 90 A T E -gh 54 135C 5 -37,-2.2 -35,-1.3 -2,-0.3 2,-0.4 -0.930 24.6-106.4-155.1 172.8 -19.7 -21.5 -44.6 91 91 A T - 0 0 10 44,-0.7 2,-1.1 -2,-0.3 46,-0.3 -0.872 21.1-128.9-110.3 147.5 -19.0 -23.4 -47.8 92 92 A N + 0 0 14 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.787 42.1 154.3 -94.2 100.3 -15.7 -24.1 -49.3 93 93 A L + 0 0 16 -2,-1.1 47,-0.3 44,-0.3 -1,-0.1 -0.214 65.1 55.6-114.7 37.7 -16.1 -22.9 -52.9 94 94 A F S S+ 0 0 32 45,-0.1 -1,-0.1 46,-0.1 8,-0.1 0.585 87.8 61.4-140.0 -24.0 -12.4 -22.2 -53.5 95 95 A T S S+ 0 0 87 3,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.933 81.9 80.7 -78.6 -49.8 -10.1 -25.1 -52.8 96 96 A H S > S- 0 0 68 -4,-0.2 3,-2.5 1,-0.1 4,-0.0 -0.354 84.4-122.9 -63.4 134.4 -11.2 -27.8 -55.3 97 97 A P G > S+ 0 0 93 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.724 106.6 73.0 -49.3 -25.3 -9.8 -27.2 -58.9 98 98 A V G 3 S+ 0 0 50 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.786 94.7 52.9 -63.1 -25.4 -13.4 -27.2 -60.2 99 99 A F G X S+ 0 0 0 -3,-2.5 3,-2.0 1,-0.2 -1,-0.3 0.124 70.6 119.8 -95.3 19.6 -13.8 -23.7 -58.7 100 100 A K T < S+ 0 0 150 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.750 85.7 34.2 -57.3 -24.6 -10.7 -22.3 -60.3 101 101 A D T 3 S- 0 0 30 1,-0.5 41,-0.3 -3,-0.4 -1,-0.3 0.185 131.0 -80.0-114.3 15.3 -12.8 -19.7 -62.1 102 102 A G < - 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0 0 57 -5,-2.2 2,-1.0 -6,-0.2 -1,-0.2 -0.475 36.8-140.5 -75.6 145.9 -35.1 -21.7 -41.6 175 175 A D + 0 0 157 -2,-0.2 2,-0.3 2,-0.0 -1,-0.1 -0.740 62.0 112.9-104.3 79.6 -34.0 -19.1 -39.0 176 176 A I - 0 0 6 -2,-1.0 2,-0.3 -42,-0.0 -43,-0.2 -0.989 48.4-152.3-151.2 143.8 -30.6 -18.3 -40.5 177 177 A R E -i 133 0C 128 -45,-2.0 -43,-3.0 -2,-0.3 2,-0.3 -0.841 16.2-123.4-119.6 157.4 -29.2 -15.2 -42.2 178 178 A F E -ij 134 212C 1 33,-2.7 35,-2.4 -2,-0.3 2,-0.4 -0.771 16.4-165.6-101.8 147.5 -26.4 -14.7 -44.7 179 179 A A E -ij 135 213C 0 -45,-2.3 -43,-2.5 -2,-0.3 2,-0.4 -0.987 12.5-145.0-133.9 122.6 -23.3 -12.6 -44.4 180 180 A I E -ij 136 214C 6 33,-2.7 35,-2.8 -2,-0.4 -43,-0.2 -0.725 10.2-151.4 -88.2 131.3 -21.2 -11.7 -47.4 181 181 A E - 0 0 16 -45,-2.7 -43,-0.5 -2,-0.4 2,-0.2 -0.894 13.2-156.6-105.6 108.4 -17.4 -11.6 -46.8 182 182 A P + 0 0 2 0, 0.0 35,-0.3 0, 0.0 14,-0.1 -0.500 17.0 170.9 -86.5 158.9 -15.6 -9.1 -49.1 183 183 A K - 0 0 9 10,-0.7 12,-0.1 9,-0.3 8,-0.1 -0.940 28.7-141.0-159.5 136.7 -11.9 -9.2 -50.0 184 184 A P S S- 0 0 9 0, 0.0 7,-2.2 0, 0.0 2,-0.3 0.845 74.3 -20.9 -76.9 -31.3 -10.1 -7.1 -52.6 185 185 A N S S+ 0 0 58 5,-0.2 4,-0.2 1,-0.2 5,-0.1 -0.976 71.2 112.9-166.4 168.2 -7.8 -9.7 -54.0 186 186 A E S S+ 0 0 63 2,-2.9 -1,-0.2 -2,-0.3 3,-0.1 0.862 87.4 23.0 77.6 103.2 -6.0 -13.0 -53.4 187 187 A P S S+ 0 0 47 0, 0.0 2,-0.2 0, 0.0 -47,-0.1 -0.960 128.6 47.0 -92.3 -11.7 -6.3 -15.7 -54.6 188 188 A R S S- 0 0 22 -49,-0.7 -2,-2.9 1,-0.1 3,-0.2 -0.518 88.7-115.9 -86.1 157.9 -7.7 -13.9 -57.7 189 189 A G S S+ 0 0 36 1,-0.3 2,-0.3 -4,-0.2 -45,-0.2 0.924 104.2 2.3 -57.1 -43.9 -6.1 -10.8 -59.2 190 190 A D E S-L 143 0D 114 -47,-1.7 -47,-2.0 -5,-0.1 2,-0.4 -0.990 78.5-147.0-143.3 136.3 -9.2 -8.8 -58.3 191 191 A I E -L 142 0D 9 -7,-2.2 -49,-0.3 -2,-0.3 -52,-0.1 -0.849 23.0-110.0-108.5 143.4 -12.2 -10.2 -56.5 192 192 A L S S+ 0 0 26 -51,-2.3 -9,-0.3 -2,-0.4 -54,-0.1 -0.394 103.1 23.9 -70.4 147.1 -15.8 -9.1 -57.0 193 193 A L S S- 0 0 18 -11,-0.1 -10,-0.7 1,-0.1 -1,-0.2 0.988 81.3-177.4 58.4 60.0 -17.4 -7.1 -54.1 194 194 A P + 0 0 33 0, 0.0 2,-0.3 0, 0.0 -9,-0.1 0.638 53.1 24.1 -66.8 -20.3 -13.9 -6.1 -52.9 195 195 A T S > S- 0 0 20 -12,-0.1 4,-2.0 -11,-0.1 5,-0.2 -0.913 87.7 -95.3-141.1 170.6 -14.8 -4.1 -49.8 196 196 A V H > S+ 0 0 5 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.858 122.0 54.7 -51.6 -42.2 -17.5 -3.7 -47.2 197 197 A G H > S+ 0 0 28 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.929 106.4 49.1 -62.6 -45.1 -19.0 -0.9 -49.2 198 198 A H H > S+ 0 0 96 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.884 112.7 49.1 -61.3 -38.7 -19.3 -2.9 -52.4 199 199 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.926 110.6 49.6 -67.9 -43.6 -21.0 -5.7 -50.5 200 200 A L H X S+ 0 0 15 -4,-2.6 4,-1.1 1,-0.2 -2,-0.2 0.902 112.4 48.0 -60.2 -43.4 -23.4 -3.4 -48.8 201 201 A A H < S+ 0 0 66 -4,-2.4 3,-0.4 1,-0.2 -1,-0.2 0.902 110.3 51.9 -64.9 -41.4 -24.4 -1.8 -52.1 202 202 A F H >< S+ 0 0 21 -4,-2.0 3,-1.9 1,-0.2 4,-0.3 0.887 102.7 59.3 -61.1 -43.3 -24.9 -5.2 -53.7 203 203 A I H >< S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.3 -1,-0.2 0.826 94.3 64.6 -56.6 -36.0 -27.2 -6.4 -50.9 204 204 A E T 3< S+ 0 0 100 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.553 99.4 54.7 -67.8 -6.3 -29.6 -3.6 -51.7 205 205 A R T < S+ 0 0 222 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.435 85.2 103.9-105.7 -1.6 -30.3 -5.1 -55.1 206 206 A L S < S- 0 0 8 -3,-1.6 -46,-0.1 -4,-0.3 -47,-0.0 -0.370 81.6-117.1 -76.5 159.0 -31.2 -8.6 -53.8 207 207 A E S S+ 0 0 132 1,-0.3 -1,-0.1 -48,-0.2 -44,-0.0 0.893 110.6 27.7 -64.3 -41.3 -34.9 -9.6 -53.7 208 208 A R S > S+ 0 0 111 1,-0.1 3,-1.9 -5,-0.0 -1,-0.3 -0.692 71.0 174.6-121.5 74.6 -35.0 -9.9 -49.9 209 209 A P G > S+ 0 0 31 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.766 70.8 71.4 -52.1 -31.3 -32.3 -7.5 -48.6 210 210 A E G 3 S+ 0 0 123 1,-0.3 -6,-0.0 -6,-0.1 -7,-0.0 0.686 90.6 60.1 -62.4 -18.3 -33.3 -8.1 -45.0 211 211 A L G < S+ 0 0 30 -3,-1.9 -33,-2.7 -34,-0.1 2,-0.4 0.474 98.6 70.6 -86.4 -5.8 -31.8 -11.7 -45.1 212 212 A Y E < +j 178 0C 0 -3,-1.8 -33,-0.2 -4,-0.2 2,-0.2 -0.951 48.4 151.1-124.1 140.6 -28.3 -10.4 -46.0 213 213 A G E -j 179 0C 0 -35,-2.4 -33,-2.7 -2,-0.4 2,-0.3 -0.631 40.6 -87.2-138.6-164.6 -25.5 -8.6 -44.1 214 214 A V E -jk 180 241C 0 26,-2.8 29,-1.2 -35,-0.3 28,-1.0 -0.866 12.3-159.3-118.4 154.2 -21.7 -8.4 -44.2 215 215 A N - 0 0 0 -35,-2.8 29,-0.2 -2,-0.3 2,-0.1 -0.775 27.4-170.1-126.3 79.5 -18.9 -10.4 -42.5 216 216 A P - 0 0 0 0, 0.0 29,-2.9 0, 0.0 2,-0.4 -0.409 8.8-149.2 -73.8 151.4 -16.0 -7.9 -42.7 217 217 A E B > -d 245 0A 1 -35,-0.3 4,-1.7 27,-0.2 5,-0.3 -0.974 14.9-133.9-123.5 135.3 -12.4 -9.0 -41.9 218 218 A V H > S+ 0 0 4 27,-1.8 4,-1.6 -2,-0.4 -1,-0.1 0.920 106.1 44.4 -47.0 -58.4 -9.8 -6.7 -40.4 219 219 A G H > S+ 0 0 0 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.837 106.8 60.4 -60.2 -37.7 -7.0 -7.8 -42.8 220 220 A H H >4 S+ 0 0 3 1,-0.2 3,-0.7 2,-0.2 4,-0.4 0.942 108.6 40.8 -57.8 -53.1 -9.2 -7.7 -45.9 221 221 A E H ><>S+ 0 0 7 -4,-1.7 5,-2.1 1,-0.2 3,-1.2 0.847 111.8 57.6 -65.3 -32.9 -10.1 -4.0 -45.7 222 222 A Q H ><5S+ 0 0 19 -4,-1.6 3,-1.4 -5,-0.3 -1,-0.2 0.740 93.4 67.5 -71.2 -18.9 -6.5 -3.2 -44.7 223 223 A M T <<5S+ 0 0 3 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.668 103.9 45.5 -72.4 -15.3 -5.3 -4.9 -48.0 224 224 A A T < 5S- 0 0 42 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.217 121.0-112.5-107.9 10.8 -7.0 -2.0 -49.7 225 225 A G T < 5 + 0 0 52 -3,-1.4 -3,-0.2 1,-0.2 2,-0.1 0.685 68.6 148.0 67.8 17.7 -5.4 0.5 -47.3 226 226 A L < - 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