==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-MAY-10 3N8T . COMPND 2 MOLECULE: ALPHA-AMYLASE, GH57 FAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR C.R.SANTOS,C.C.C.TONOLI,D.M.TRINDADE,C.BETZEL,H.TAKATA,T.KUR . 550 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 389 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 32 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 41.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.6 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 1 0 1 2 2 0 3 0 0 1 1 0 0 0 1 2 1 0 0 0 1 0 0 0 1 0 1 RESIDUES PER ALPHA HELIX . 4 2 0 3 0 0 1 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 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 1 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 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 0 105 0, 0.0 380,-0.2 0, 0.0 379,-0.1 0.000 360.0 360.0 360.0 142.0 8.6 10.5 87.6 2 2 A K - 0 0 80 378,-1.5 345,-0.5 1,-0.4 2,-0.3 0.723 360.0 -79.7 -97.2 -25.0 11.2 7.6 87.5 3 3 A G - 0 0 0 377,-0.4 379,-1.7 343,-0.2 -1,-0.4 -0.951 54.8 -61.3 148.6-163.1 13.0 8.4 84.2 4 4 A Y E -ab 348 382A 47 343,-2.5 345,-2.4 -2,-0.3 2,-0.4 -0.846 25.5-171.8-123.4 151.4 12.5 8.1 80.5 5 5 A L E -a 349 0A 0 377,-2.1 2,-0.5 -2,-0.3 345,-0.2 -0.961 9.8-177.0-140.7 121.5 12.1 5.4 77.9 6 6 A T E -a 350 0A 0 343,-2.4 345,-2.6 -2,-0.4 2,-0.4 -0.984 14.0-150.3-124.0 116.3 12.1 6.1 74.2 7 7 A F E -a 351 0A 0 -2,-0.5 50,-3.2 48,-0.4 2,-0.5 -0.724 9.0-161.9 -74.1 131.3 11.5 3.5 71.4 8 8 A V E -ac 352 57A 0 343,-2.0 345,-2.9 -2,-0.4 2,-0.6 -0.986 3.9-164.4-116.5 116.5 13.2 4.2 68.2 9 9 A L E -ac 353 58A 0 48,-2.5 50,-3.0 -2,-0.5 2,-0.8 -0.898 7.1-153.4-105.5 116.2 11.8 2.2 65.3 10 10 A H E -ac 354 59A 12 343,-2.9 345,-2.2 -2,-0.6 2,-0.7 -0.806 12.8-168.1 -94.9 109.7 14.0 2.1 62.2 11 11 A T E + c 0 60A 5 48,-2.0 50,-1.7 -2,-0.8 2,-0.4 -0.837 21.1 153.5-105.1 106.0 11.7 1.7 59.1 12 12 A H + 0 0 33 -2,-0.7 344,-0.1 48,-0.1 -2,-0.0 -0.910 19.9 155.0-150.7 126.4 13.5 0.8 56.0 13 13 A I - 0 0 6 -2,-0.4 3,-0.1 48,-0.1 -2,-0.0 -0.998 41.1-113.4-139.4 141.1 13.2 -1.0 52.6 14 14 A P - 0 0 8 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.004 49.5 -72.0 -64.7 172.1 15.3 -0.2 49.5 15 15 A Y + 0 0 4 1,-0.2 49,-0.1 129,-0.1 11,-0.1 -0.558 68.0 150.2 -61.8 110.7 14.0 1.3 46.3 16 16 A V > + 0 0 0 -2,-0.7 3,-1.8 -3,-0.1 10,-0.5 0.438 16.8 131.4-125.5 -2.9 12.1 -1.7 44.9 17 17 A R T 3 S- 0 0 5 1,-0.3 504,-0.1 8,-0.1 4,-0.1 -0.312 86.1 -3.9 -57.5 130.5 9.3 -0.0 42.9 18 18 A K T 3 S+ 0 0 71 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.691 106.6 103.3 61.8 25.6 9.1 -1.6 39.4 19 19 A H S < S- 0 0 30 -3,-1.8 2,-0.2 1,-0.5 -2,-0.1 0.170 96.2 -40.0-116.4 18.2 12.1 -3.8 39.9 20 20 A G - 0 0 34 -4,-0.2 6,-2.4 1,-0.1 -1,-0.5 -0.456 44.3-137.9 130.8 149.1 10.2 -7.1 40.5 21 21 A K + 0 0 97 1,-0.4 6,-1.7 4,-0.2 4,-0.1 0.851 66.6 59.2-103.3 -45.3 7.1 -8.2 42.3 22 22 A W S S- 0 0 188 2,-0.2 -1,-0.4 4,-0.1 4,-0.1 -0.975 105.8 -10.7-162.2 147.9 7.9 -11.4 44.2 23 23 A P S S+ 0 0 60 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.965 132.3 24.9 -68.1 -15.3 9.5 -12.9 46.1 24 24 A F S S+ 0 0 76 3,-0.1 2,-0.4 -5,-0.1 -2,-0.2 -0.928 108.8 25.4-126.9 128.0 11.9 -9.9 46.3 25 25 A G S >> S+ 0 0 0 -2,-0.4 3,-1.7 -4,-0.1 4,-0.7 -0.995 118.0 18.8 123.6-128.2 11.1 -6.3 45.5 26 26 A E H 3> S+ 0 0 2 -6,-2.4 4,-1.7 -10,-0.5 3,-0.4 0.778 114.2 69.9 -57.2 -31.0 7.7 -4.8 45.7 27 27 A E H 3> S+ 0 0 26 -6,-1.7 4,-2.6 1,-0.2 -1,-0.3 0.811 91.3 59.9 -56.4 -36.4 6.4 -7.6 48.0 28 28 A W H <> S+ 0 0 50 -3,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.939 105.8 48.0 -58.5 -44.5 8.6 -6.4 50.8 29 29 A V H X S+ 0 0 0 -4,-0.7 4,-2.8 -3,-0.4 -2,-0.2 0.938 112.1 49.0 -61.6 -45.0 6.8 -3.1 50.7 30 30 A F H X S+ 0 0 8 -4,-1.7 4,-2.3 1,-0.3 5,-0.2 0.892 112.6 47.3 -66.5 -39.9 3.3 -4.7 50.7 31 31 A E H X S+ 0 0 46 -4,-2.6 4,-2.3 2,-0.2 5,-0.4 0.873 111.7 50.3 -66.4 -39.4 4.1 -7.0 53.5 32 32 A A H X>S+ 0 0 0 -4,-2.2 5,-2.6 -5,-0.2 4,-2.0 0.904 112.0 49.2 -67.9 -39.8 5.5 -4.2 55.6 33 33 A I H <>S+ 0 0 7 -4,-2.8 5,-2.1 3,-0.2 -2,-0.2 0.944 117.8 37.3 -59.2 -52.4 2.4 -2.1 54.9 34 34 A S H <5S+ 0 0 0 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.803 127.9 32.4 -75.9 -30.9 -0.1 -4.8 55.9 35 35 A E H <5S+ 0 0 5 -4,-2.3 -3,-0.2 -5,-0.2 -1,-0.2 0.724 134.2 12.5-102.1 -21.7 1.8 -6.3 58.8 36 36 A T T X5S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.4 -3,-0.2 0.765 118.9 45.0-122.9 -50.8 3.6 -3.5 60.3 37 37 A Y H > S+ 0 0 7 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.923 110.6 50.0 -56.6 -41.6 -1.0 -2.0 62.5 40 40 A L H X S+ 0 0 9 -4,-2.4 4,-3.4 2,-0.2 -2,-0.2 0.944 111.1 48.2 -61.3 -44.4 1.3 0.5 64.2 41 41 A L H X S+ 0 0 3 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.949 111.1 51.0 -59.8 -41.8 -0.9 3.5 63.0 42 42 A M H X S+ 0 0 57 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.891 113.5 45.6 -64.3 -37.7 -4.0 1.7 64.3 43 43 A E H X S+ 0 0 31 -4,-2.2 4,-2.5 -5,-0.2 5,-0.2 0.944 110.1 52.6 -70.7 -45.3 -2.3 1.2 67.6 44 44 A F H X S+ 0 0 1 -4,-3.4 4,-2.2 2,-0.2 -2,-0.2 0.925 114.3 43.7 -54.8 -44.6 -1.0 4.7 67.8 45 45 A E H X S+ 0 0 24 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.927 110.5 55.3 -66.4 -41.7 -4.6 6.0 67.2 46 46 A R H X S+ 0 0 103 -4,-2.5 4,-0.8 -5,-0.3 -2,-0.2 0.934 111.7 42.8 -58.3 -43.2 -6.1 3.6 69.6 47 47 A L H ><>S+ 0 0 0 -4,-2.5 5,-1.9 2,-0.2 3,-0.6 0.910 115.3 49.8 -69.1 -44.0 -3.7 4.8 72.4 48 48 A R H ><5S+ 0 0 38 -4,-2.2 3,-2.2 -5,-0.2 -2,-0.2 0.967 110.2 50.3 -51.1 -55.0 -4.2 8.5 71.5 49 49 A D H 3<5S+ 0 0 115 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.586 107.8 53.4 -69.1 -14.8 -8.0 8.1 71.5 50 50 A S T <<5S- 0 0 72 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.293 119.1-105.8-106.3 14.6 -8.1 6.5 74.8 51 51 A G T < 5 + 0 0 51 -3,-2.2 2,-0.4 1,-0.3 -3,-0.2 0.538 65.6 148.3 80.8 11.1 -6.1 9.2 76.6 52 52 A V < - 0 0 10 -5,-1.9 2,-0.4 1,-0.0 -1,-0.3 -0.605 41.8-137.9 -74.5 127.2 -2.7 7.5 77.1 53 53 A K + 0 0 143 -2,-0.4 2,-0.3 321,-0.1 324,-0.1 -0.788 41.2 146.3 -79.8 133.2 0.2 10.0 76.9 54 54 A F - 0 0 14 -2,-0.4 2,-0.3 328,-0.1 331,-0.1 -0.990 31.7-160.2-156.8 165.6 3.1 8.7 74.9 55 55 A G + 0 0 3 -2,-0.3 -48,-0.4 329,-0.1 2,-0.3 -0.988 13.3 172.9-147.4 149.2 5.9 9.5 72.6 56 56 A I E - d 0 136A 0 79,-1.6 81,-2.0 -2,-0.3 2,-0.4 -0.970 26.6-127.1-153.4 148.8 8.0 7.3 70.2 57 57 A V E -cd 8 137A 0 -50,-3.2 -48,-2.5 -2,-0.3 2,-0.4 -0.916 24.8-173.9-104.4 136.8 10.6 7.9 67.6 58 58 A I E -cd 9 138A 8 79,-2.6 81,-2.0 -2,-0.4 2,-0.6 -0.996 12.6-154.0-133.8 127.4 10.1 6.5 64.1 59 59 A N E -cd 10 139A 0 -50,-3.0 -48,-2.0 -2,-0.4 2,-0.5 -0.886 11.3-177.6 -98.1 119.9 12.6 6.6 61.3 60 60 A V E -c 11 0A 6 79,-1.4 81,-0.2 -2,-0.6 -48,-0.1 -0.994 26.5-132.8-113.9 120.1 11.1 6.5 57.8 61 61 A T > - 0 0 0 -50,-1.7 4,-2.5 -2,-0.5 5,-0.2 -0.358 17.0-120.6 -67.5 150.4 13.9 6.5 55.2 62 62 A P H > S+ 0 0 2 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.944 112.9 54.4 -57.3 -43.1 13.3 8.9 52.4 63 63 A V H > S+ 0 0 2 80,-1.2 4,-1.0 1,-0.2 5,-0.1 0.885 109.7 46.7 -64.9 -38.0 13.4 6.2 49.8 64 64 A L H >> S+ 0 0 0 2,-0.2 4,-2.4 -53,-0.2 3,-0.6 0.943 110.7 52.6 -64.7 -45.1 10.6 4.3 51.7 65 65 A A H 3X S+ 0 0 2 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.926 107.0 54.0 -55.5 -40.2 8.5 7.6 52.0 66 66 A E H 3< S+ 0 0 14 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.834 111.1 45.4 -61.5 -30.3 8.9 8.1 48.3 67 67 A Q H X< S+ 0 0 0 -4,-1.0 3,-1.0 -3,-0.6 -1,-0.2 0.878 108.7 54.1 -88.3 -30.0 7.5 4.6 47.6 68 68 A L H 3< S+ 0 0 9 -4,-2.4 55,-0.3 1,-0.2 -1,-0.2 0.649 110.4 47.6 -74.8 -18.4 4.6 4.8 50.1 69 69 A T T 3< S+ 0 0 47 -4,-1.0 2,-0.6 -5,-0.2 -1,-0.2 0.331 86.6 112.2-101.0 6.1 3.4 8.0 48.4 70 70 A D <> - 0 0 22 -3,-1.0 4,-2.4 1,-0.1 5,-0.2 -0.696 63.9-143.8 -91.0 120.5 3.6 6.7 44.9 71 71 A E H > S+ 0 0 113 -2,-0.6 4,-2.3 1,-0.2 5,-0.2 0.855 100.6 51.2 -45.1 -43.7 0.2 6.2 43.2 72 72 A Y H > S+ 0 0 67 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.958 109.8 48.8 -64.4 -49.9 1.5 3.0 41.4 73 73 A M H > S+ 0 0 6 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.879 110.0 53.3 -58.5 -36.5 2.7 1.4 44.6 74 74 A K H X S+ 0 0 38 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.937 111.3 44.7 -66.0 -45.0 -0.6 2.2 46.3 75 75 A K H X S+ 0 0 105 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.919 112.6 50.7 -64.7 -41.0 -2.7 0.6 43.6 76 76 A A H X S+ 0 0 5 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.755 107.3 54.4 -67.3 -26.8 -0.4 -2.5 43.5 77 77 A F H X S+ 0 0 0 -4,-1.4 4,-3.3 -5,-0.2 -1,-0.2 0.904 107.1 51.5 -75.7 -40.0 -0.7 -2.9 47.2 78 78 A E H X S+ 0 0 42 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.915 109.8 48.5 -57.6 -45.2 -4.5 -2.9 46.9 79 79 A E H X S+ 0 0 112 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.927 112.7 49.8 -60.8 -42.2 -4.3 -5.6 44.3 80 80 A Y H X S+ 0 0 21 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.937 112.6 46.4 -59.0 -52.3 -1.9 -7.5 46.6 81 81 A M H X S+ 0 0 0 -4,-3.3 4,-3.0 2,-0.2 5,-0.2 0.904 110.7 50.9 -53.9 -51.7 -4.3 -7.1 49.6 82 82 A E H X S+ 0 0 105 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.918 112.4 47.1 -57.8 -47.8 -7.4 -8.1 47.7 83 83 A R H X S+ 0 0 156 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.900 112.4 50.3 -54.9 -47.1 -5.7 -11.3 46.4 84 84 A K H X S+ 0 0 21 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.944 111.7 46.9 -63.6 -46.5 -4.4 -12.1 49.9 85 85 A L H X S+ 0 0 14 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.952 111.8 50.5 -60.4 -52.2 -7.8 -11.7 51.6 86 86 A K H X S+ 0 0 142 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.897 111.1 48.6 -43.2 -51.0 -9.6 -13.8 48.9 87 87 A A H X S+ 0 0 25 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.832 110.4 50.9 -69.6 -30.7 -7.0 -16.6 49.3 88 88 A M H X S+ 0 0 1 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.920 107.2 54.0 -71.5 -38.9 -7.5 -16.5 53.1 89 89 A E H X S+ 0 0 65 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.923 109.3 49.3 -53.6 -45.6 -11.3 -16.7 52.6 90 90 A E H X S+ 0 0 99 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.780 105.5 55.6 -70.9 -30.5 -10.6 -19.8 50.6 91 91 A D H X S+ 0 0 13 -4,-1.4 4,-0.5 2,-0.2 6,-0.4 0.894 109.8 48.6 -65.3 -39.3 -8.4 -21.3 53.3 92 92 A L H >< S+ 0 0 52 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.965 111.9 46.3 -64.6 -52.6 -11.3 -20.9 55.7 93 93 A K H 3< S+ 0 0 168 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.800 102.4 68.7 -59.8 -30.7 -13.9 -22.5 53.4 94 94 A S H 3< S- 0 0 55 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.661 90.1-142.8 -64.3 -24.6 -11.5 -25.4 52.6 95 95 A G << + 0 0 55 -3,-1.2 -1,-0.1 -4,-0.5 -3,-0.1 0.406 67.3 117.5 74.1 -2.9 -11.6 -26.9 56.1 96 96 A K + 0 0 143 -5,-0.4 2,-0.3 2,-0.1 -1,-0.1 0.642 69.0 47.6 -67.3 -13.2 -7.9 -27.8 56.0 97 97 A Y S S- 0 0 36 -6,-0.4 -2,-0.1 -5,-0.2 2,-0.1 -0.905 99.9 -83.3-134.6 152.5 -6.9 -25.5 58.9 98 98 A D > - 0 0 56 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 -0.352 40.6-144.0 -52.2 122.6 -8.0 -24.7 62.4 99 99 A E H > S+ 0 0 127 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.749 95.5 56.3 -62.8 -34.0 -10.8 -22.2 61.9 100 100 A K H > S+ 0 0 97 2,-0.2 4,-2.2 3,-0.2 5,-0.2 0.960 111.4 48.0 -65.0 -46.6 -10.2 -20.0 65.0 101 101 A A H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.914 116.5 40.5 -51.3 -55.5 -6.6 -19.6 63.6 102 102 A V H X S+ 0 0 0 -4,-2.0 4,-3.3 2,-0.2 -1,-0.2 0.876 117.2 45.7 -69.6 -41.2 -7.6 -18.7 60.0 103 103 A S H X S+ 0 0 36 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.854 109.0 56.8 -76.3 -30.0 -10.5 -16.5 60.8 104 104 A Y H X S+ 0 0 61 -4,-2.2 4,-1.9 -5,-0.3 -2,-0.2 0.973 114.1 40.3 -60.3 -48.6 -8.6 -14.7 63.5 105 105 A M H X S+ 0 0 1 -4,-1.9 4,-2.9 -5,-0.2 5,-0.2 0.953 115.2 50.8 -62.5 -48.0 -6.0 -13.8 60.8 106 106 A L H X S+ 0 0 2 -4,-3.3 4,-1.6 1,-0.2 -1,-0.2 0.890 113.0 45.8 -57.2 -43.5 -8.5 -13.2 58.1 107 107 A N H X S+ 0 0 74 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.834 110.6 54.8 -70.0 -32.4 -10.5 -10.8 60.3 108 108 A Y H X S+ 0 0 54 -4,-1.9 4,-1.7 -5,-0.3 -2,-0.2 0.966 110.9 44.3 -64.8 -48.0 -7.2 -9.1 61.4 109 109 A F H X S+ 0 0 1 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.790 109.0 56.4 -68.5 -27.3 -6.2 -8.4 57.8 110 110 A R H X S+ 0 0 86 -4,-1.6 4,-2.8 -5,-0.2 -1,-0.2 0.894 107.5 49.1 -67.4 -45.8 -9.7 -7.2 56.8 111 111 A K H X S+ 0 0 133 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.867 111.8 50.1 -59.3 -40.0 -9.5 -4.6 59.6 112 112 A V H X S+ 0 0 2 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.960 112.9 45.2 -60.3 -51.4 -6.0 -3.6 58.3 113 113 A Y H X S+ 0 0 10 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.912 111.6 52.8 -64.6 -37.4 -7.4 -3.3 54.7 114 114 A D H X S+ 0 0 96 -4,-2.8 4,-3.3 1,-0.2 -1,-0.2 0.927 111.0 47.7 -57.1 -46.7 -10.5 -1.3 56.0 115 115 A Y H X S+ 0 0 28 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.902 107.2 55.2 -67.1 -38.9 -8.2 1.0 57.7 116 116 A W H <>S+ 0 0 3 -4,-2.7 5,-2.5 1,-0.2 6,-0.3 0.899 112.4 44.6 -58.2 -40.5 -6.0 1.4 54.7 117 117 A K H ><5S+ 0 0 106 -4,-2.3 3,-1.5 3,-0.2 -2,-0.2 0.917 107.0 57.4 -71.9 -39.3 -9.1 2.4 52.7 118 118 A A H 3<5S+ 0 0 87 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.820 114.8 38.3 -63.4 -26.2 -10.4 4.8 55.4 119 119 A I T ><5S- 0 0 24 -4,-1.6 3,-1.9 -5,-0.2 -1,-0.3 0.311 109.1-124.6-102.3 6.4 -7.0 6.7 55.2 120 120 A N T < 5 - 0 0 129 -3,-1.5 -3,-0.2 1,-0.3 -4,-0.1 0.869 65.2 -61.6 55.3 38.2 -6.9 6.3 51.5 121 121 A G T 3 + 0 0 64 -3,-1.9 4,-1.9 -6,-0.3 5,-0.2 -0.411 5.8 149.2 -94.4 68.3 -1.9 7.9 53.2 123 123 A I H > S+ 0 0 2 -2,-1.8 4,-1.8 -55,-0.3 -1,-0.2 0.884 73.8 51.0 -63.8 -44.5 0.5 6.3 55.7 124 124 A I H > S+ 0 0 6 -3,-0.3 4,-2.9 1,-0.2 -1,-0.2 0.926 109.1 53.0 -63.3 -39.0 3.0 9.2 55.5 125 125 A G H > S+ 0 0 5 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.852 107.1 50.6 -64.7 -39.0 0.1 11.7 56.1 126 126 A K H X S+ 0 0 30 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.869 111.0 49.8 -62.6 -37.5 -1.1 9.9 59.3 127 127 A L H X S+ 0 0 13 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.942 109.2 51.7 -68.8 -45.0 2.5 10.0 60.5 128 128 A R H X S+ 0 0 104 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.929 111.4 48.9 -49.6 -48.8 2.6 13.7 59.7 129 129 A E H X S+ 0 0 61 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.933 111.0 46.8 -63.5 -47.6 -0.5 14.1 61.7 130 130 A L H <>S+ 0 0 0 -4,-2.8 5,-1.6 1,-0.2 6,-1.4 0.856 113.4 51.5 -65.3 -30.5 0.7 12.1 64.8 131 131 A Q H ><5S+ 0 0 18 -4,-2.5 3,-2.3 -5,-0.2 -2,-0.2 0.969 107.9 49.5 -67.2 -48.5 3.9 14.1 64.6 132 132 A D H 3<5S+ 0 0 101 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.871 109.2 55.0 -58.0 -35.5 2.0 17.4 64.5 133 133 A Q T 3<5S- 0 0 82 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.470 116.7-114.0 -76.5 -2.2 0.0 16.1 67.5 134 134 A G T < 5S+ 0 0 48 -3,-2.3 -3,-0.2 -4,-0.3 251,-0.2 0.401 90.7 101.2 88.7 -4.8 3.2 15.5 69.6 135 135 A Y S - 0 0 0 38,-0.6 3,-1.7 -2,-0.3 19,-0.2 -0.408 68.1-101.7 -53.1 142.7 20.6 9.2 54.3 143 143 A A T 3 S+ 0 0 0 17,-2.0 -80,-1.2 1,-0.3 -1,-0.1 0.789 112.9 7.8 -45.2 -48.3 18.5 9.4 51.2 144 144 A T T 3 S- 0 0 3 -82,-0.1 322,-0.5 -81,-0.1 323,-0.4 -0.035 112.2 -99.0-125.3 27.5 18.9 5.7 50.1 145 145 A H < - 0 0 5 -3,-1.7 321,-1.1 320,-0.2 -2,-0.1 0.814 56.1-175.4 66.7 32.5 20.7 4.5 53.2 146 146 A G B -G 465 0C 0 319,-0.2 2,-1.9 1,-0.1 319,-0.2 -0.236 39.1-108.1 -59.1 148.9 24.2 4.7 51.7 147 147 A Y >> - 0 0 0 317,-0.7 3,-2.5 1,-0.2 4,-0.5 -0.601 41.0-162.5 -81.1 81.3 26.9 3.4 53.9 148 148 A L G >4 S+ 0 0 3 -2,-1.9 3,-1.6 1,-0.3 -1,-0.2 0.720 77.0 55.7 -39.3 -53.3 28.3 7.0 54.5 149 149 A P G 34 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.771 111.1 45.3 -56.4 -26.6 31.7 6.2 55.8 150 150 A L G <4 S+ 0 0 0 -3,-2.5 -2,-0.2 44,-0.1 -3,-0.0 0.473 83.3 116.9-102.1 2.0 32.6 4.2 52.8 151 151 A L << - 0 0 0 -3,-1.6 278,-0.0 -4,-0.5 274,-0.0 -0.335 66.7-130.0 -64.0 156.9 31.3 6.5 50.2 152 152 A G S S+ 0 0 2 273,-0.1 2,-0.3 1,-0.1 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0.879 111.8 44.3 -61.5 -38.0 20.8 16.8 51.7 163 163 A N H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.807 109.1 55.4 -75.7 -29.0 18.2 14.6 50.0 164 164 A G H X S+ 0 0 0 -4,-1.6 4,-2.9 -5,-0.2 5,-0.2 0.976 112.1 45.8 -60.5 -48.5 17.2 12.9 53.2 165 165 A V H X S+ 0 0 7 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.938 115.7 43.8 -61.1 -47.2 16.5 16.4 54.7 166 166 A A H X S+ 0 0 36 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.882 114.9 48.0 -70.6 -39.3 14.6 17.7 51.6 167 167 A T H X S+ 0 0 4 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.947 113.0 49.2 -64.7 -43.3 12.5 14.6 51.1 168 168 A Y H X S+ 0 0 6 -4,-2.9 4,-3.1 -5,-0.3 3,-0.4 0.966 111.7 48.6 -57.5 -51.3 11.7 14.5 54.8 169 169 A E H X S+ 0 0 71 -4,-2.8 4,-2.4 1,-0.3 -1,-0.2 0.886 107.6 54.3 -58.8 -41.1 10.7 18.2 54.8 170 170 A K H < S+ 0 0 101 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.856 117.6 37.9 -58.5 -36.8 8.5 17.8 51.7 171 171 A H H < S+ 0 0 22 -4,-1.9 -2,-0.2 -3,-0.4 -1,-0.2 0.844 127.2 31.2 -81.6 -36.1 6.6 15.0 53.5 172 172 A F H < S- 0 0 5 -4,-3.1 -3,-0.2 2,-0.3 -2,-0.2 0.490 98.1-123.5-110.6 -5.1 6.5 16.3 57.0 173 173 A G S < S+ 0 0 68 -4,-2.4 2,-0.3 -5,-0.3 -4,-0.1 0.624 83.2 50.9 75.8 15.9 6.3 20.1 56.5 174 174 A M S S- 0 0 65 -6,-0.2 -2,-0.3 -5,-0.1 -1,-0.1 -0.929 93.8 -79.3-161.1 178.5 9.4 21.1 58.6 175 175 A K - 0 0 116 -2,-0.3 2,-0.2 1,-0.1 -9,-0.1 -0.495 47.6-112.3 -84.2 152.6 13.1 20.1 58.9 176 176 A P - 0 0 4 0, 0.0 -37,-0.1 0, 0.0 -1,-0.1 -0.546 18.7-163.7 -83.2 160.9 14.1 17.0 60.7 177 177 A K S S+ 0 0 77 -39,-0.4 38,-3.0 -2,-0.2 39,-1.3 0.670 71.4 43.6-109.5 -23.7 16.1 17.1 64.0 178 178 A G B -h 216 0D 0 -40,-0.3 -38,-2.0 37,-0.2 2,-0.3 -0.770 62.5-161.5-121.0 162.3 17.3 13.5 64.2 179 179 A I E -f 140 0B 1 37,-1.4 2,-0.8 -2,-0.3 39,-0.3 -0.989 18.5-138.5-142.3 140.3 18.8 11.1 61.7 180 180 A W E -f 141 0B 0 -40,-2.8 -38,-0.6 -2,-0.3 3,-0.1 -0.935 28.0-140.8 -92.5 105.2 19.2 7.3 61.8 181 181 A L > - 0 0 2 -2,-0.8 3,-2.8 37,-0.2 4,-0.2 -0.626 37.2 -96.1 -63.8 122.6 22.7 7.0 60.4 182 182 A P G > S- 0 0 1 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.179 106.9 -5.0 -32.4 126.4 22.3 3.9 58.2 183 183 A E G 3 S- 0 0 18 1,-0.3 224,-2.9 223,-0.1 225,-0.6 0.637 113.7 -83.7 58.6 25.1 23.5 1.1 60.3 184 184 A C G < S+ 0 0 2 -3,-2.8 -1,-0.3 222,-0.3 36,-0.3 0.595 78.7 174.8 46.0 19.3 24.5 3.5 63.1 185 185 A A < + 0 0 2 -3,-2.3 2,-0.4 -4,-0.2 221,-0.3 -0.280 4.0 176.4 -61.3 114.8 27.7 3.7 60.8 186 186 A Y B +L 405 0E 3 219,-5.1 219,-2.4 -2,-0.2 -1,-0.0 -0.931 21.8 179.4-132.7 143.0 30.1 6.3 62.2 187 187 A R - 0 0 13 -2,-0.4 18,-2.9 217,-0.2 19,-0.3 -0.989 17.4-144.5-141.5 134.8 33.5 7.8 61.6 188 188 A P - 0 0 31 0, 0.0 14,-0.1 0, 0.0 216,-0.0 -0.268 52.0 -67.8 -74.3 168.9 35.4 10.6 63.5 189 189 A A S S+ 0 0 68 15,-0.1 2,-0.3 -2,-0.1 14,-0.2 -0.309 86.4 100.9 -55.7 146.1 37.7 13.0 61.5 190 190 A G E S-M 202 0F 31 12,-2.3 12,-2.4 -3,-0.1 2,-0.4 -0.984 74.3 -65.2 165.8-169.2 40.8 11.3 60.2 191 191 A E E -M 201 0F 116 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.937 55.8-158.9-112.9 132.3 42.5 9.7 57.2 192 192 A W E -M 200 0F 40 8,-3.5 8,-2.1 -2,-0.4 2,-0.3 -0.904 21.3-135.5-131.2 142.7 40.7 6.6 55.8 193 193 A E E -M 199 0F 119 -2,-0.4 6,-0.2 6,-0.2 5,-0.1 -0.694 26.8-162.5 -82.2 136.4 41.2 3.5 53.8 194 194 A L > - 0 0 0 4,-2.8 3,-0.9 -2,-0.3 -44,-0.1 -0.757 35.6 -77.7-109.8 163.2 38.4 2.7 51.3 195 195 A P T 3 S+ 0 0 4 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 -0.379 116.2 24.3 -55.4 140.7 37.6 -0.5 49.5 196 196 A G T 3 S- 0 0 64 1,-0.2 2,-0.8 -3,-0.0 227,-0.0 0.778 130.4 -65.1 69.3 32.3 40.0 -1.2 46.6 197 197 A G S < S+ 0 0 55 -3,-0.9 -3,-0.2 1,-0.2 -1,-0.2 -0.460 88.3 130.8 105.6 -65.3 43.0 0.9 47.8 198 198 A R - 0 0 83 -2,-0.8 -4,-2.8 -3,-0.3 2,-0.4 0.262 38.0-155.0 -30.6 141.0 41.9 4.6 47.9 199 199 A K E -M 193 0F 143 -6,-0.2 2,-0.3 2,-0.0 -6,-0.2 -0.997 9.2-170.1-127.4 132.1 42.6 6.9 50.9 200 200 A V E -M 192 0F 25 -8,-2.1 -8,-3.5 -2,-0.4 2,-0.5 -0.922 21.4-139.7-119.9 145.6 40.6 10.0 51.9 201 201 A K E +M 191 0F 176 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.945 41.2 170.2 -96.2 128.2 41.0 12.8 54.4 202 202 A R E -M 190 0F 15 -12,-2.4 -12,-2.3 -2,-0.5 3,-0.1 -0.996 35.1-119.9-145.4 140.8 37.6 13.5 55.8 203 203 A Q - 0 0 64 -2,-0.3 5,-0.1 -14,-0.2 -16,-0.1 -0.312 54.2 -78.9 -68.3 160.9 35.9 15.4 58.6 204 204 A G >> - 0 0 1 1,-0.1 3,-1.1 3,-0.1 4,-0.8 -0.188 38.8-113.1 -55.6 154.5 33.8 13.5 61.2 205 205 A I H >> S+ 0 0 2 -18,-2.9 4,-1.9 1,-0.2 3,-1.2 0.905 114.1 68.0 -54.8 -41.1 30.3 12.3 60.2 206 206 A E H 3> S+ 0 0 18 -19,-0.3 4,-2.1 1,-0.3 -1,-0.2 0.799 94.7 56.8 -52.5 -30.5 28.9 14.7 62.8 207 207 A K H <> S+ 0 0 64 -3,-1.1 4,-1.4 2,-0.2 -1,-0.3 0.833 102.3 52.6 -76.7 -30.5 30.1 17.7 60.8 208 208 A F H <>S+ 0 0 0 -4,-1.9 5,-2.0 1,-0.2 3,-1.0 0.899 104.6 53.6 -60.1 -45.8 25.2 16.5 60.1 210 210 A E H ><5S+ 0 0 50 -4,-2.1 3,-2.2 1,-0.3 -1,-0.2 0.869 97.0 66.0 -58.5 -38.8 25.7 20.0 61.4 211 211 A E H 3<5S+ 0 0 85 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.831 108.9 40.3 -51.8 -33.3 25.7 21.4 57.9 212 212 A F T <<5S- 0 0 47 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.236 117.5-107.4-105.1 15.7 22.1 20.3 57.7 213 213 A G T < 5 + 0 0 28 -3,-2.2 2,-0.3 1,-0.2 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0 0 7 -6,-0.4 58,-0.3 -3,-0.2 -1,-0.3 0.731 121.4 22.5 -48.7 -22.8 28.8 -6.5 57.0 416 416 A W T <4 S+ 0 0 0 -3,-2.1 2,-0.6 1,-0.2 -2,-0.2 0.578 122.8 54.9-122.0 -21.8 29.5 -4.0 54.1 417 417 A W S < S+ 0 0 61 -4,-2.5 2,-0.3 3,-0.0 -1,-0.2 -0.911 80.8 108.1-117.9 101.0 33.2 -4.3 53.5 418 418 A N S > S- 0 0 43 -2,-0.6 4,-1.3 -3,-0.1 3,-0.2 -0.864 79.5 -79.8-155.4-169.8 34.1 -7.9 52.8 419 419 A E T 4 S+ 0 0 192 -2,-0.3 4,-0.4 1,-0.2 3,-0.3 0.920 123.9 48.7 -68.7 -44.9 35.3 -10.5 50.3 420 420 A E T 4 S+ 0 0 95 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.702 120.1 36.7 -65.3 -23.9 31.8 -11.1 48.9 421 421 A T T >> S+ 0 0 0 -3,-0.2 3,-1.9 1,-0.1 4,-0.6 0.520 82.3 97.8-113.3 -10.0 31.1 -7.3 48.5 422 422 A E T >< S+ 0 0 98 -4,-1.3 3,-0.8 -3,-0.3 -2,-0.1 0.842 76.0 66.6 -53.1 -34.4 34.4 -5.7 47.4 423 423 A W T 3> S+ 0 0 87 -4,-0.4 4,-0.6 1,-0.2 -1,-0.3 0.678 93.2 61.9 -62.4 -17.3 33.4 -5.8 43.7 424 424 A T H X> S+ 0 0 0 -3,-1.9 4,-2.1 1,-0.2 3,-0.5 0.878 88.4 68.2 -77.1 -37.6 30.5 -3.2 44.3 425 425 A W H S+ 0 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