==== 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-JUN-99 1QT1 . COMPND 2 MOLECULE: PROTEIN (XYLOSE ISOMERASE); . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES DIASTATICUS; . AUTHOR L.NIU,M.TENG,X.ZHU . 774 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35869.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 543 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 40 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 297 38.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 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 7 4 1 0 2 2 1 3 1 1 2 0 0 0 2 0 1 1 2 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 10 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 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 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 S 0 0 141 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.1 -9.8 36.1 17.9 2 2 A Y + 0 0 55 2,-0.0 308,-0.1 0, 0.0 309,-0.1 -0.707 360.0 168.9-116.8 79.3 -10.5 32.9 15.9 3 3 A Q - 0 0 159 -2,-0.6 2,-0.2 307,-0.1 43,-0.1 -0.747 27.9-133.8 -94.1 126.8 -14.0 32.9 14.4 4 4 A P - 0 0 19 0, 0.0 43,-0.1 0, 0.0 303,-0.0 -0.553 22.9-176.5 -79.2 148.5 -14.8 30.2 11.9 5 5 A T > - 0 0 64 -2,-0.2 3,-3.5 1,-0.0 4,-0.3 -0.958 45.5 -96.7-136.5 157.3 -16.6 31.0 8.6 6 6 A P G > S+ 0 0 67 0, 0.0 3,-1.5 0, 0.0 42,-0.1 0.729 119.8 70.1 -47.4 -26.3 -17.8 28.6 5.8 7 7 A E G 3 S+ 0 0 169 1,-0.3 40,-0.1 2,-0.1 41,-0.0 0.755 85.5 67.9 -64.2 -24.9 -14.5 29.4 3.9 8 8 A D G < S- 0 0 36 -3,-3.5 -1,-0.3 38,-0.2 275,-0.1 0.639 101.2-135.3 -70.8 -14.6 -12.6 27.4 6.6 9 9 A K < + 0 0 62 -3,-1.5 274,-3.0 -4,-0.3 2,-0.5 0.783 41.6 163.8 68.8 26.0 -14.3 24.2 5.3 10 10 A F E +a 283 0A 2 -5,-0.3 38,-3.7 36,-0.3 39,-1.2 -0.674 10.5 177.4 -79.0 125.8 -15.2 22.8 8.7 11 11 A T E -ab 284 49A 0 272,-2.1 274,-2.5 -2,-0.5 2,-0.3 -0.902 12.6-161.0-125.2 161.5 -17.8 20.0 8.4 12 12 A F E -ab 285 50A 0 37,-1.4 39,-1.9 -2,-0.3 2,-0.3 -0.978 20.4-120.7-139.5 146.9 -19.4 17.7 11.0 13 13 A G E >> - b 0 51A 0 272,-1.0 3,-2.1 -2,-0.3 4,-0.8 -0.651 24.6-123.2 -86.8 149.4 -21.2 14.4 10.7 14 14 A L H 3> S+ 0 0 12 37,-2.9 4,-1.2 -2,-0.3 38,-0.1 0.845 112.4 59.3 -56.9 -33.0 -24.8 14.3 12.0 15 15 A W H 34 S+ 0 0 37 36,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.551 96.8 64.7 -73.6 -8.0 -23.7 11.5 14.3 16 16 A T H X4 S+ 0 0 0 -3,-2.1 3,-1.7 2,-0.2 -2,-0.2 0.975 114.4 22.8 -79.1 -71.9 -21.1 13.6 16.0 17 17 A V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.767 125.9 57.8 -65.1 -23.6 -23.1 16.4 17.7 18 18 A G T 3< S+ 0 0 21 -4,-1.2 15,-0.3 -5,-0.4 2,-0.3 0.448 72.2 126.1 -86.4 -2.2 -26.1 14.0 17.6 19 19 A W < - 0 0 51 -3,-1.7 -3,-0.1 -4,-0.2 -4,-0.0 -0.449 50.4-154.2 -57.9 122.7 -24.3 11.2 19.6 20 20 A Q - 0 0 52 -2,-0.3 9,-2.1 9,-0.1 10,-2.1 0.525 37.7-109.7 -79.1 -7.7 -26.7 10.4 22.4 21 21 A G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.618 61.3 152.3 93.0 11.2 -24.0 9.0 24.7 22 22 A R + 0 0 146 6,-0.1 -1,-0.3 390,-0.1 5,-0.2 -0.647 19.1 175.2 -74.9 125.2 -24.7 5.3 24.8 23 23 A D B > -J 26 0B 26 3,-1.6 3,-2.5 -2,-0.4 390,-0.0 -0.869 50.0 -87.1-122.0 170.6 -21.4 3.5 25.4 24 24 A P T 3 S+ 0 0 47 0, 0.0 386,-0.1 0, 0.0 3,-0.0 0.720 129.0 34.8 -49.8 -22.2 -20.7 -0.2 26.0 25 25 A F T 3 S+ 0 0 29 456,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.231 117.9 46.6-117.4 15.0 -21.3 0.2 29.7 26 26 A G B < -J 23 0B 8 -3,-2.5 -3,-1.6 548,-0.0 457,-0.2 -0.999 69.4-111.8-161.6 154.6 -24.1 2.9 29.8 27 27 A D - 0 0 84 455,-2.4 -4,-0.1 -2,-0.3 -2,-0.1 -0.313 57.3 -71.0 -78.0 165.6 -27.4 4.2 28.5 28 28 A A - 0 0 24 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.239 36.7-167.0 -56.4 137.5 -27.9 7.4 26.5 29 29 A T S S+ 0 0 33 -9,-2.1 2,-0.3 -3,-0.1 -8,-0.2 0.554 70.4 46.4-104.4 -10.9 -27.3 10.6 28.4 30 30 A R S S- 0 0 16 -10,-2.1 -1,-0.1 264,-0.1 3,-0.1 -0.949 83.0-114.7-132.4 149.9 -28.9 13.0 25.9 31 31 A G - 0 0 46 -2,-0.3 -2,-0.1 1,-0.1 2,-0.0 -0.314 49.3 -81.2 -75.7 165.6 -32.1 12.9 23.9 32 32 A A - 0 0 75 1,-0.1 2,-0.4 -2,-0.0 -1,-0.1 -0.298 38.6-135.6 -69.0 153.8 -32.0 12.6 20.1 33 33 A L - 0 0 26 -15,-0.3 -1,-0.1 -19,-0.1 -15,-0.0 -0.907 18.1-120.8-110.5 137.2 -31.3 15.7 17.9 34 34 A D >> - 0 0 70 -2,-0.4 4,-2.1 1,-0.1 3,-0.7 -0.626 20.3-130.6 -77.1 130.0 -33.4 16.3 14.7 35 35 A P H 3> S+ 0 0 28 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.889 108.2 55.1 -47.3 -41.9 -31.0 16.4 11.7 36 36 A A H 3> S+ 0 0 5 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.891 107.5 48.7 -60.0 -41.5 -32.7 19.7 10.6 37 37 A E H <> S+ 0 0 66 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.901 109.2 52.5 -67.1 -40.5 -31.9 21.3 13.9 38 38 A S H X S+ 0 0 2 -4,-2.1 4,-2.8 1,-0.2 5,-0.3 0.922 107.2 52.8 -61.4 -42.4 -28.3 20.1 13.8 39 39 A V H X S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.928 111.1 46.4 -58.7 -44.9 -27.9 21.7 10.4 40 40 A R H X S+ 0 0 95 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.888 114.2 46.7 -67.4 -39.0 -29.2 25.0 11.6 41 41 A R H X S+ 0 0 100 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.899 111.6 50.8 -71.4 -38.3 -27.1 25.1 14.8 42 42 A L H X>S+ 0 0 0 -4,-2.8 5,-2.4 -5,-0.2 4,-0.5 0.869 108.1 53.9 -65.9 -35.2 -23.9 24.1 12.9 43 43 A A H ><5S+ 0 0 31 -4,-1.9 3,-1.5 -5,-0.3 -1,-0.2 0.939 105.9 52.7 -63.4 -42.0 -24.6 26.9 10.4 44 44 A E H 3<5S+ 0 0 156 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.809 105.5 55.8 -62.2 -30.6 -24.8 29.4 13.3 45 45 A L H 3<5S- 0 0 50 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.567 123.9-102.7 -79.0 -11.5 -21.4 28.1 14.6 46 46 A G T <<5 + 0 0 10 -3,-1.5 -36,-0.3 -4,-0.5 -38,-0.2 0.602 65.6 157.3 100.3 13.1 -19.7 28.9 11.2 47 47 A A < - 0 0 2 -5,-2.4 -1,-0.2 -6,-0.1 -36,-0.2 -0.336 38.0-145.6 -70.1 156.6 -19.6 25.3 9.9 48 48 A H - 0 0 28 -38,-3.7 36,-1.9 1,-0.2 2,-0.3 0.735 66.1 -33.6 -92.2 -33.5 -19.3 24.8 6.1 49 49 A G E -bc 11 84A 0 -39,-1.2 -37,-1.4 34,-0.2 2,-0.3 -0.977 52.7-110.7-171.3-177.2 -21.3 21.6 5.8 50 50 A V E -b 12 0A 0 34,-2.7 37,-0.5 -2,-0.3 2,-0.3 -0.889 14.4-156.0-130.8 161.0 -22.5 18.3 7.2 51 51 A T E -bc 13 87A 0 -39,-1.9 -37,-2.9 -2,-0.3 2,-0.3 -0.919 14.6-170.9-129.9 163.1 -22.1 14.6 6.5 52 52 A F E - c 0 88A 0 35,-0.6 37,-2.6 -2,-0.3 2,-0.4 -0.986 25.9-130.9-155.2 155.5 -24.3 11.6 7.2 53 53 A H E >> - c 0 89A 15 -2,-0.3 3,-1.7 35,-0.2 4,-1.1 -0.809 43.9-110.6 -94.9 154.3 -24.6 7.8 7.3 54 54 A D H >> S+ 0 0 11 35,-1.1 4,-2.6 -2,-0.4 3,-0.5 0.900 118.3 53.4 -53.6 -43.2 -27.8 6.7 5.6 55 55 A D H 34 S+ 0 0 38 1,-0.2 -1,-0.3 2,-0.2 5,-0.2 0.584 99.2 62.0 -70.9 -13.9 -29.2 5.6 9.0 56 56 A D H <4 S+ 0 0 52 -3,-1.7 -1,-0.2 3,-0.1 -2,-0.2 0.868 116.2 31.6 -75.6 -37.2 -28.6 8.9 10.7 57 57 A L H << S+ 0 0 7 -4,-1.1 -2,-0.2 -3,-0.5 -3,-0.1 0.870 127.9 33.1 -85.9 -43.4 -31.0 10.6 8.2 58 58 A I S < S- 0 0 9 -4,-2.6 -1,-0.2 -5,-0.2 3,-0.1 -0.971 88.7-115.0-122.2 123.5 -33.5 7.9 7.5 59 59 A P > - 0 0 67 0, 0.0 3,-2.5 0, 0.0 -3,-0.1 -0.284 42.4 -96.0 -58.0 135.4 -34.5 5.3 10.2 60 60 A F T 3 S+ 0 0 82 1,-0.3 -5,-0.0 -5,-0.2 -6,-0.0 -0.245 110.6 14.1 -53.3 128.8 -33.5 1.8 9.3 61 61 A G T 3 S+ 0 0 73 1,-0.2 -1,-0.3 -3,-0.1 2,-0.0 0.452 87.2 152.6 84.4 0.7 -36.5 0.0 7.8 62 62 A A < - 0 0 19 -3,-2.5 -1,-0.2 1,-0.1 -4,-0.0 -0.309 47.9-108.4 -64.1 146.8 -38.5 3.2 7.1 63 63 A T > - 0 0 71 1,-0.1 4,-2.9 4,-0.0 5,-0.2 -0.270 30.3-102.6 -69.7 165.9 -41.0 3.0 4.2 64 64 A D H > S+ 0 0 108 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.796 124.6 53.7 -58.8 -28.3 -40.3 4.9 0.9 65 65 A S H > S+ 0 0 77 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.929 111.2 41.5 -72.3 -49.4 -42.9 7.4 2.2 66 66 A E H > S+ 0 0 95 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.869 112.3 57.4 -66.3 -37.1 -41.3 8.0 5.5 67 67 A R H X S+ 0 0 39 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.960 106.8 47.1 -57.8 -53.1 -37.9 8.1 3.8 68 68 A A H X S+ 0 0 57 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.871 110.2 54.2 -57.8 -39.8 -39.0 10.9 1.4 69 69 A E H X S+ 0 0 101 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.951 110.1 46.0 -59.5 -49.2 -40.4 12.8 4.4 70 70 A H H X S+ 0 0 62 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.915 113.7 48.4 -60.9 -44.3 -37.1 12.6 6.3 71 71 A I H X S+ 0 0 24 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.935 109.0 54.6 -63.8 -42.2 -35.1 13.7 3.2 72 72 A K H X S+ 0 0 135 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.920 108.5 47.0 -57.6 -50.1 -37.5 16.6 2.6 73 73 A R H X S+ 0 0 139 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.859 113.0 49.7 -60.6 -38.4 -37.0 18.0 6.0 74 74 A F H X S+ 0 0 2 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.947 111.4 48.4 -65.6 -48.9 -33.2 17.7 5.8 75 75 A R H X S+ 0 0 81 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.807 105.7 58.7 -62.2 -33.1 -33.1 19.4 2.4 76 76 A Q H X S+ 0 0 91 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.968 108.4 45.3 -60.4 -49.0 -35.3 22.2 3.7 77 77 A G H X S+ 0 0 0 -4,-1.7 4,-1.4 2,-0.2 6,-0.3 0.875 112.8 50.0 -62.2 -40.4 -32.7 23.0 6.4 78 78 A L H >X>S+ 0 0 14 -4,-2.1 4,-2.5 1,-0.2 5,-0.9 0.973 111.3 49.8 -63.3 -47.4 -29.8 22.7 3.9 79 79 A D H 3<5S+ 0 0 129 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.869 111.1 48.7 -58.4 -40.8 -31.6 25.1 1.5 80 80 A E H 3<5S+ 0 0 124 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.734 120.8 34.0 -72.2 -26.5 -32.3 27.7 4.2 81 81 A T H <<5S- 0 0 52 -4,-1.4 -2,-0.2 -3,-0.6 -1,-0.2 0.602 98.0-124.8-104.6 -17.8 -28.8 27.8 5.5 82 82 A G T <5 + 0 0 52 -4,-2.5 2,-0.2 1,-0.3 -3,-0.2 0.666 53.4 160.6 79.6 14.0 -26.7 27.2 2.5 83 83 A M < - 0 0 13 -5,-0.9 -1,-0.3 -6,-0.3 -34,-0.2 -0.535 29.2-140.0 -72.4 137.0 -25.0 24.3 4.2 84 84 A K E -c 49 0A 115 -36,-1.9 -34,-2.7 -2,-0.2 45,-0.1 -0.448 8.5-144.6 -95.0 166.0 -23.2 21.8 2.0 85 85 A V E + 0 0 5 43,-0.4 -34,-0.1 -36,-0.2 3,-0.1 -0.842 28.1 165.4-130.2 84.0 -23.0 18.0 2.1 86 86 A P E + 0 0 10 0, 0.0 45,-2.3 0, 0.0 46,-1.7 0.748 64.5 24.1 -73.2 -26.6 -19.4 17.2 0.9 87 87 A M E +cd 51 132A 2 -37,-0.5 -35,-0.6 43,-0.2 2,-0.3 -0.970 58.6 179.2-144.0 149.3 -19.3 13.6 2.1 88 88 A A E -cd 52 133A 0 44,-1.3 46,-2.2 -2,-0.3 2,-0.3 -0.963 7.5-173.9-144.4 159.6 -21.8 10.8 2.9 89 89 A T E -cd 53 134A 5 -37,-2.6 -35,-1.1 -2,-0.3 2,-0.4 -0.895 22.9-110.2-149.0 172.5 -21.3 7.2 4.1 90 90 A T - 0 0 11 44,-0.7 2,-1.0 -2,-0.3 46,-0.3 -0.885 21.2-129.2-111.3 142.8 -23.3 4.0 4.8 91 91 A N + 0 0 9 -2,-0.4 4,-0.2 1,-0.1 44,-0.0 -0.799 40.7 156.1 -89.6 103.9 -24.0 2.5 8.1 92 92 A L + 0 0 14 -2,-1.0 47,-0.2 44,-0.3 -1,-0.1 -0.191 65.9 55.6-118.0 41.6 -22.9 -1.1 7.7 93 93 A F S S+ 0 0 17 45,-0.1 320,-0.1 9,-0.1 -1,-0.1 0.540 86.6 65.3-143.5 -24.9 -22.2 -1.8 11.4 94 94 A T S S+ 0 0 35 320,-0.2 321,-2.4 3,-0.0 -2,-0.1 0.948 81.4 76.0 -76.1 -51.1 -25.2 -1.0 13.7 95 95 A H S > S- 0 0 65 -4,-0.2 3,-2.6 319,-0.2 322,-0.1 -0.393 85.4-121.0 -66.2 138.0 -27.9 -3.5 12.7 96 96 A P G > S+ 0 0 34 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.755 107.3 73.6 -48.6 -28.5 -27.4 -7.1 14.0 97 97 A V G 3 S+ 0 0 49 1,-0.3 3,-0.4 2,-0.1 -2,-0.0 0.782 93.8 53.1 -59.9 -25.1 -27.4 -8.4 10.4 98 98 A F G X S+ 0 0 0 -3,-2.6 3,-2.6 1,-0.2 -1,-0.3 0.173 70.5 121.7 -95.4 17.6 -23.9 -6.9 10.0 99 99 A K T < S+ 0 0 75 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.719 84.8 33.6 -53.2 -25.8 -22.5 -8.7 13.1 100 100 A D T 3 S- 0 0 25 1,-0.5 41,-0.3 -3,-0.4 -1,-0.3 0.097 130.6 -81.5-115.8 18.6 -19.8 -10.4 10.9 101 101 A G < - 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0 0 25 -4,-1.3 4,-2.0 -3,-0.4 3,-0.4 -0.416 63.1-148.0 -60.6 124.8 9.9 33.0 11.4 323 323 A P H > S+ 0 0 103 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.820 98.9 58.4 -62.3 -33.5 13.4 33.9 10.0 324 324 A E H > S+ 0 0 66 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.876 107.5 46.6 -65.3 -36.0 15.0 32.2 13.0 325 325 A V H > S+ 0 0 0 -3,-0.4 4,-3.0 2,-0.2 5,-0.2 0.871 108.7 54.6 -72.8 -39.7 13.2 29.0 12.2 326 326 A Q H X S+ 0 0 74 -4,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.922 109.8 47.8 -61.9 -36.0 14.2 29.2 8.5 327 327 A E H X S+ 0 0 115 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.920 111.8 50.8 -67.2 -42.8 17.8 29.5 9.7 328 328 A A H X S+ 0 0 9 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.887 107.1 53.0 -64.8 -35.6 17.2 26.5 12.0 329 329 A L H <>S+ 0 0 19 -4,-3.0 5,-2.1 1,-0.2 6,-0.4 0.898 109.9 48.5 -66.8 -38.9 15.8 24.4 9.2 330 330 A R H ><5S+ 0 0 138 -4,-1.7 3,-1.4 1,-0.2 -2,-0.2 0.908 108.7 53.6 -67.8 -39.3 19.0 25.2 7.1 331 331 A A H 3<5S+ 0 0 51 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.820 110.0 47.7 -62.3 -33.3 21.2 24.2 10.1 332 332 A A T 3<5S- 0 0 3 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.307 116.0-119.5 -88.6 2.7 19.4 20.9 10.3 333 333 A R T <>5 + 0 0 59 -3,-1.4 4,-1.8 -5,-0.1 3,-0.2 0.638 63.1 146.6 66.4 27.3 19.8 20.4 6.6 334 334 A L H >> S+ 0 0 82 -6,-0.4 3,-0.9 2,-0.2 4,-0.5 0.904 103.0 52.8 -72.9 -39.1 17.2 21.9 2.4 336 336 A E H >4 S+ 0 0 101 1,-0.2 3,-1.3 -3,-0.2 -2,-0.2 0.865 99.3 65.6 -64.0 -30.4 19.8 19.2 1.6 337 337 A L H 3< S+ 0 0 140 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.858 98.2 54.2 -57.5 -35.2 17.0 16.7 2.1 338 338 A A H << S+ 0 0 87 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.604 87.1 94.4 -76.2 -17.7 15.3 18.1 -1.0 339 339 A Q S << S- 0 0 114 -3,-1.3 3,-0.0 -4,-0.5 -3,-0.0 -0.617 90.0-105.7 -75.9 135.4 18.4 17.8 -3.3 340 340 A P > - 0 0 104 0, 0.0 3,-0.6 0, 0.0 4,-0.1 -0.339 21.9-134.3 -59.6 143.8 18.4 14.5 -5.3 341 341 A T T 3 S+ 0 0 145 1,-0.2 3,-0.1 -4,-0.1 -2,-0.0 0.903 98.5 13.2 -65.4 -42.0 20.8 12.0 -3.8 342 342 A A T > + 0 0 33 1,-0.1 3,-1.9 2,-0.1 -1,-0.2 -0.425 67.3 150.6-137.6 63.7 22.2 11.1 -7.3 343 343 A G T < S+ 0 0 68 -3,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.769 77.5 64.2 -63.6 -23.0 21.0 13.6 -9.8 344 344 A D T 3 S- 0 0 98 1,-0.2 4,-0.4 -3,-0.1 -1,-0.3 0.589 113.8-111.8 -75.6 -13.2 24.2 12.8 -11.6 345 345 A G <> - 0 0 29 -3,-1.9 4,-2.2 2,-0.1 -1,-0.2 -0.128 24.4 -76.0 103.8 161.7 23.1 9.2 -12.2 346 346 A L H > S+ 0 0 121 2,-0.2 4,-2.6 1,-0.2 -1,-0.1 0.930 126.2 51.5 -62.3 -50.9 24.0 5.6 -11.2 347 347 A Q H 4 S+ 0 0 147 1,-0.2 -1,-0.2 2,-0.2 5,-0.1 0.927 112.8 45.3 -55.9 -45.7 27.1 5.4 -13.3 348 348 A A H > S+ 0 0 41 -4,-0.4 4,-0.7 1,-0.2 -1,-0.2 0.899 111.0 53.6 -66.0 -41.0 28.5 8.7 -11.9 349 349 A L H >< S+ 0 0 71 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.925 108.4 50.5 -59.4 -42.7 27.6 7.6 -8.4 350 350 A L T 3< S+ 0 0 106 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.908 112.2 46.2 -63.2 -40.1 29.6 4.4 -8.9 351 351 A P T 34 S+ 0 0 78 0, 0.0 2,-1.1 0, 0.0 -1,-0.3 0.519 87.3 110.4 -80.0 -6.3 32.6 6.2 -10.2 352 352 A D X< - 0 0 61 -3,-0.9 3,-1.8 -4,-0.7 4,-0.4 -0.578 45.2-173.9 -78.7 102.3 32.5 8.8 -7.4 353 353 A R G > >S+ 0 0 162 -2,-1.1 5,-3.5 1,-0.3 3,-1.0 0.784 84.0 60.3 -64.4 -23.8 35.4 8.3 -5.0 354 354 A S G 3 5S+ 0 0 71 1,-0.2 -1,-0.3 3,-0.2 6,-0.2 0.656 97.8 61.0 -77.9 -15.0 34.1 10.9 -2.6 355 355 A A G < 5S- 0 0 44 -3,-1.8 -1,-0.2 -6,-0.2 -2,-0.2 0.510 133.6 -20.2 -84.6 -9.3 30.9 8.8 -2.1 356 356 A F T X 5S+ 0 0 174 -3,-1.0 3,-1.1 -4,-0.4 -3,-0.1 0.233 128.2 53.1-157.0 -70.0 32.9 5.8 -0.8 357 357 A E T 3 5S+ 0 0 110 1,-0.3 -3,-0.2 -5,-0.2 -4,-0.1 0.881 126.8 24.2 -52.4 -44.7 36.6 5.2 -1.3 358 358 A D T 3 - 0 0 88 -2,-0.3 4,-2.0 -6,-0.2 5,-0.2 -0.879 14.3-176.3-109.4 99.7 35.3 10.0 5.8 361 361 A P H > S+ 0 0 75 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.743 82.0 56.5 -64.3 -28.4 32.4 8.6 7.9 362 362 A D H > S+ 0 0 131 2,-0.2 4,-1.1 3,-0.1 -2,-0.0 0.893 107.5 45.8 -73.8 -40.3 33.9 9.8 11.2 363 363 A A H >> S+ 0 0 54 2,-0.2 3,-0.8 1,-0.2 4,-0.5 0.970 116.7 44.9 -66.2 -50.7 34.1 13.5 10.1 364 364 A A H >< S+ 0 0 22 -4,-2.0 3,-1.2 1,-0.3 -2,-0.2 0.866 109.6 56.2 -60.9 -36.6 30.6 13.4 8.7 365 365 A A H 3< S+ 0 0 78 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.777 96.4 67.0 -64.7 -29.9 29.3 11.6 11.8 366 366 A A H << S+ 0 0 82 -4,-1.1 2,-0.4 -3,-0.8 -1,-0.2 0.711 76.7 101.0 -63.7 -24.6 30.7 14.5 13.9 367 367 A R S << S- 0 0 142 -3,-1.2 2,-0.1 -4,-0.5 -3,-0.0 -0.513 72.8-133.8 -68.4 120.5 28.2 16.9 12.4 368 368 A G - 0 0 57 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.1 -0.419 4.4-138.3 -72.1 148.4 25.4 17.6 14.9 369 369 A M - 0 0 83 -2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.723 21.8-143.7 -79.8 -20.4 21.9 17.4 13.4 370 370 A A > + 0 0 46 1,-0.1 4,-1.0 -37,-0.0 -38,-0.1 0.813 53.1 138.9 60.1 34.3 20.7 20.5 15.4 371 371 A F H > + 0 0 109 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.809 60.0 58.7 -78.4 -31.5 17.3 18.9 15.7 372 372 A E H > S+ 0 0 155 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.933 104.7 48.0 -68.7 -39.7 16.7 19.9 19.4 373 373 A R H > S+ 0 0 164 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.894 113.3 50.4 -64.7 -39.4 17.1 23.7 18.9 374 374 A L H X S+ 0 0 22 -4,-1.0 4,-1.7 1,-0.2 3,-0.4 0.939 110.1 48.6 -65.1 -44.9 14.7 23.4 16.0 375 375 A D H X S+ 0 0 47 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.847 108.5 54.0 -66.8 -31.6 12.1 21.5 18.0 376 376 A Q H X S+ 0 0 96 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.794 105.6 52.9 -70.3 -30.4 12.3 24.0 20.8 377 377 A L H X S+ 0 0 6 -4,-1.4 4,-2.4 -3,-0.4 -1,-0.2 0.865 108.7 51.6 -65.9 -39.1 11.6 26.8 18.4 378 378 A A H X S+ 0 0 1 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.877 110.4 48.2 -65.3 -37.8 8.5 24.7 17.4 379 379 A M H X S+ 0 0 45 -4,-1.9 4,-2.4 2,-0.2 6,-0.2 0.928 109.3 52.1 -68.9 -45.5 7.5 24.4 21.0 380 380 A D H X>S+ 0 0 41 -4,-2.4 5,-2.7 1,-0.2 4,-0.6 0.914 111.7 47.6 -58.4 -42.9 8.0 28.1 21.6 381 381 A H H ><5S+ 0 0 4 -4,-2.4 3,-0.8 1,-0.2 -1,-0.2 0.913 110.6 50.8 -65.3 -41.3 5.7 28.9 18.6 382 382 A L H 3<5S+ 0 0 17 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.884 113.8 44.0 -62.8 -42.0 3.1 26.4 19.7 383 383 A L H 3<5S- 0 0 118 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.535 111.0-120.3 -81.6 -3.3 2.9 27.9 23.2 384 384 A G T <<5S+ 0 0 32 -3,-0.8 -3,-0.2 -4,-0.6 -4,-0.1 0.825 74.7 132.1 67.6 30.6 2.9 31.4 21.9 385 385 A A S - 0 0 59 41,-0.0 3,-2.5 -2,-0.0 5,-0.4 -0.941 46.3 -93.8-141.2 164.0 -17.9 -30.2 38.5 394 506 B P G > S+ 0 0 69 0, 0.0 3,-1.3 0, 0.0 42,-0.1 0.710 120.2 68.7 -53.3 -25.7 -19.0 -27.9 41.4 395 507 B E G 3 S+ 0 0 165 1,-0.2 40,-0.1 2,-0.1 41,-0.0 0.775 86.8 68.0 -65.6 -26.5 -15.8 -28.8 43.2 396 508 B D G < S- 0 0 35 -3,-2.5 -1,-0.2 38,-0.2 275,-0.1 0.554 100.1-136.0 -69.9 -10.4 -13.8 -26.9 40.5 397 509 B K < + 0 0 63 -3,-1.3 274,-3.0 -4,-0.2 2,-0.5 0.733 41.1 163.4 65.1 24.5 -15.3 -23.6 41.8 398 510 B F E +m 671 0E 0 -5,-0.4 38,-3.4 36,-0.3 39,-1.1 -0.651 11.7 178.7 -77.8 123.6 -16.1 -22.1 38.4 399 511 B T E -mn 672 437E 0 272,-2.1 274,-2.3 -2,-0.5 2,-0.3 -0.844 12.8-161.2-124.3 161.7 -18.5 -19.2 38.7 400 512 B F E -mn 673 438E 0 37,-1.2 39,-1.8 -2,-0.3 2,-0.2 -0.996 19.9-122.6-141.1 144.8 -20.1 -16.9 36.2 401 513 B G E >> - n 0 439E 0 272,-1.0 3,-1.9 -2,-0.3 4,-0.8 -0.609 25.0-123.3 -84.8 150.1 -21.8 -13.5 36.5 402 514 B L H 3> S+ 0 0 10 37,-2.7 4,-1.4 1,-0.3 38,-0.1 0.882 112.2 59.1 -58.6 -34.7 -25.4 -13.2 35.2 403 515 B W H 34 S+ 0 0 36 36,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.558 96.9 63.6 -73.0 -6.7 -24.2 -10.4 32.9 404 516 B T H X4 S+ 0 0 0 -3,-1.9 3,-1.9 2,-0.2 -2,-0.2 0.963 115.9 22.3 -82.3 -71.2 -21.6 -12.6 31.2 405 517 B V H 3< S+ 0 0 0 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.744 125.3 59.5 -64.6 -22.4 -23.7 -15.3 29.5 406 518 B G T 3< S+ 0 0 21 -4,-1.4 15,-0.3 -5,-0.3 -1,-0.3 0.495 72.8 124.6 -83.4 -6.0 -26.6 -12.8 29.7 407 519 B W < - 0 0 52 -3,-1.9 -3,-0.1 -4,-0.2 -4,-0.0 -0.408 50.1-156.0 -58.6 124.3 -24.8 -10.1 27.6 408 520 B Q - 0 0 54 -2,-0.2 9,-2.4 9,-0.1 10,-2.0 0.457 40.1-108.4 -83.2 -5.3 -27.1 -9.3 24.7 409 521 B G + 0 0 0 1,-0.3 2,-0.4 7,-0.3 270,-0.1 0.644 61.0 154.1 91.9 12.6 -24.3 -8.0 22.5 410 522 B R + 0 0 146 6,-0.1 -1,-0.3 -386,-0.1 5,-0.2 -0.635 17.9 173.9 -74.0 125.6 -24.9 -4.2 22.5 411 523 B D B > -V 414 0F 27 3,-1.6 3,-1.9 -2,-0.4 5,-0.0 -0.820 50.0 -87.3-123.6 174.1 -21.5 -2.6 21.8 412 524 B P T 3 S+ 0 0 46 0, 0.0 -390,-0.1 0, 0.0 3,-0.1 0.732 127.7 36.0 -54.4 -22.7 -20.7 1.1 21.2 413 525 B F T 3 S+ 0 0 29 -320,-0.1 2,-0.3 1,-0.1 -320,-0.0 0.240 118.6 39.4-115.5 16.3 -21.3 0.7 17.4 414 526 B G B < -V 411 0F 9 -3,-1.9 -3,-1.6 -228,-0.0 -319,-0.2 -0.999 69.5-104.8-165.1 161.7 -24.2 -1.7 17.4 415 527 B D - 0 0 78 -321,-2.4 -2,-0.1 -2,-0.3 -4,-0.0 -0.314 55.7 -72.4 -82.4 166.9 -27.5 -3.1 18.7 416 528 B A - 0 0 24 1,-0.1 -7,-0.3 -6,-0.1 -1,-0.2 -0.204 35.2-168.9 -56.2 140.2 -28.2 -6.2 20.7 417 529 B T + 0 0 37 -9,-2.4 2,-0.3 -3,-0.1 -8,-0.2 0.500 69.7 50.1-109.9 -10.7 -27.8 -9.5 18.7 418 530 B R S S- 0 0 15 -10,-2.0 3,-0.1 264,-0.1 -1,-0.1 -0.929 82.0-115.6-128.4 154.6 -29.4 -11.7 21.3 419 531 B G - 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